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 1jlq_1_B DATA FIRST_RESID 5 DATA SEQUENCE IETVPVKLKP GMDGPKVKQW PLTEEKIKAL VEICTEMEKE GKISKIGPEN DATA SEQUENCE PYNTPVFAIK KKDSTKWRKL VDFRELNKRT QDFXXXXXGI PHPAGLKKKK DATA SEQUENCE SVTVLDVGDA YFSVPLDEDF RKYTAFTIPS INNETPGIRY QYNVLPQGWK DATA SEQUENCE GSPAIFQSSM TKILEPFRKQ NPDIVIYQYM DDLYVGSDLE IGQHRTKIEE DATA SEQUENCE LRQHLLRWGL TTPXXXXXXX XXXXXXXXEL HPDKWTVQPI VLPEKDSWTV DATA SEQUENCE NDIQKLVGKL NWASQIYPGI KVRQLCKLLR GTKALTEVIP LTEEAELELA DATA SEQUENCE ENREILKEPV HGVYYDPSKD LIAEIQKQGQ GQWTYQIYQE PFKNLKTGKY DATA SEQUENCE ARMRGAHTND VKQLTEAVQK ITTESIVIWG KTPKFKLPIQ KETWETWWTE DATA SEQUENCE YWQATWIPEW EFVNTPPLVK LWYQL 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 0.000 176.147 176.117 0.050 0.000 1.063 5 I CA 0.000 61.332 61.300 0.054 0.000 1.566 5 I CB 0.000 38.035 38.000 0.059 0.000 1.214 6 E N 2.700 122.927 120.200 0.044 0.000 2.223 6 E HA 0.347 4.700 4.350 0.005 0.000 0.282 6 E C -0.460 176.167 176.600 0.046 0.000 1.046 6 E CA 0.002 56.426 56.400 0.041 0.000 0.857 6 E CB 1.198 30.918 29.700 0.033 0.000 1.055 6 E HN 0.635 nan 8.360 nan 0.000 0.409 7 T N -0.330 114.256 114.554 0.052 0.000 2.882 7 T HA 0.309 4.662 4.350 0.005 0.000 0.287 7 T C 0.440 175.172 174.700 0.052 0.000 0.992 7 T CA -0.956 61.179 62.100 0.059 0.000 1.076 7 T CB 1.369 70.279 68.868 0.071 0.000 0.961 7 T HN 0.187 nan 8.240 nan 0.000 0.490 8 V N 3.222 123.164 119.914 0.047 0.000 2.555 8 V HA 0.500 4.623 4.120 0.005 0.000 0.286 8 V C -2.291 173.836 176.094 0.055 0.000 1.044 8 V CA -1.958 60.367 62.300 0.042 0.000 1.026 8 V CB 0.240 32.076 31.823 0.022 0.000 0.981 8 V HN 0.910 nan 8.190 nan 0.000 0.480 9 P HA 0.293 nan 4.420 nan 0.000 0.276 9 P C -0.715 176.633 177.300 0.080 0.000 1.243 9 P CA -0.006 63.139 63.100 0.076 0.000 0.768 9 P CB 1.304 33.049 31.700 0.074 0.000 0.856 10 V N 3.957 123.908 119.914 0.061 0.000 2.667 10 V HA 0.610 4.732 4.120 0.005 0.000 0.308 10 V C 0.376 176.508 176.094 0.064 0.000 1.048 10 V CA -0.651 61.660 62.300 0.018 0.000 0.928 10 V CB 1.513 33.208 31.823 -0.213 0.000 1.004 10 V HN 0.662 nan 8.190 nan 0.000 0.444 11 K N 3.028 123.482 120.400 0.090 0.000 2.482 11 K HA 0.795 5.118 4.320 0.005 0.000 0.257 11 K C -1.379 175.311 176.600 0.151 0.000 0.969 11 K CA -0.938 55.452 56.287 0.171 0.000 0.842 11 K CB 1.973 34.544 32.500 0.119 0.000 1.359 11 K HN 0.450 nan 8.250 nan 0.000 0.441 12 L N 1.775 123.100 121.223 0.170 0.000 2.439 12 L HA 0.300 4.643 4.340 0.005 0.000 0.261 12 L C 0.304 177.183 176.870 0.015 0.000 1.153 12 L CA -0.815 54.070 54.840 0.076 0.000 0.808 12 L CB 0.743 42.769 42.059 -0.055 0.000 1.126 12 L HN 0.595 nan 8.230 nan 0.000 0.460 13 K N 2.547 122.939 120.400 -0.014 0.000 2.469 13 K HA 0.074 4.397 4.320 0.005 0.000 0.274 13 K C -2.144 174.445 176.600 -0.019 0.000 0.983 13 K CA -1.242 55.025 56.287 -0.033 0.000 0.974 13 K CB -0.038 32.440 32.500 -0.038 0.000 0.913 13 K HN 0.340 nan 8.250 nan 0.000 0.493 14 P HA -0.158 nan 4.420 nan 0.000 0.265 14 P C 0.739 178.037 177.300 -0.003 0.000 1.187 14 P CA 0.831 63.929 63.100 -0.003 0.000 0.766 14 P CB 0.559 32.256 31.700 -0.005 0.000 0.820 15 G N 1.707 110.511 108.800 0.007 0.000 2.435 15 G HA2 -0.271 3.692 3.960 0.005 0.000 0.245 15 G HA3 -0.271 3.692 3.960 0.005 0.000 0.245 15 G C 0.479 175.381 174.900 0.003 0.000 1.073 15 G CA 0.276 45.382 45.100 0.009 0.000 0.638 15 G HN 0.489 nan 8.290 nan 0.000 0.521 16 M N 1.024 120.617 119.600 -0.013 0.000 2.232 16 M HA 0.488 4.971 4.480 0.005 0.000 0.321 16 M C 0.193 176.457 176.300 -0.061 0.000 1.101 16 M CA 0.240 55.520 55.300 -0.033 0.000 1.181 16 M CB 0.666 33.237 32.600 -0.048 0.000 1.432 16 M HN 0.369 nan 8.290 nan 0.000 0.457 17 D N -0.068 120.288 120.400 -0.073 0.000 2.477 17 D HA 0.585 5.228 4.640 0.005 0.000 0.234 17 D C -0.273 175.868 176.300 -0.266 0.000 1.048 17 D CA -0.254 53.686 54.000 -0.100 0.000 0.959 17 D CB 1.506 42.349 40.800 0.072 0.000 1.408 17 D HN 0.685 nan 8.370 nan 0.000 0.496 18 G N 0.895 109.362 108.800 -0.556 0.000 2.554 18 G HA2 0.318 4.281 3.960 0.005 0.000 0.238 18 G HA3 0.318 4.281 3.960 0.005 0.000 0.238 18 G C -2.159 172.620 174.900 -0.202 0.000 1.259 18 G CA -0.784 43.775 45.100 -0.902 0.000 0.843 18 G HN 0.449 nan 8.290 nan 0.000 0.582 19 P HA 0.206 nan 4.420 nan 0.000 0.271 19 P C -0.710 176.742 177.300 0.253 0.000 1.216 19 P CA -0.038 63.127 63.100 0.108 0.000 0.771 19 P CB 1.099 32.857 31.700 0.097 0.000 0.864 20 K N 1.739 122.261 120.400 0.203 0.000 3.239 20 K HA 0.271 4.594 4.320 0.005 0.000 0.204 20 K C -0.402 176.270 176.600 0.119 0.000 1.126 20 K CA -0.510 55.884 56.287 0.178 0.000 0.948 20 K CB 0.871 33.462 32.500 0.152 0.000 0.818 20 K HN 0.208 nan 8.250 nan 0.000 0.480 21 V N 1.626 121.612 119.914 0.121 0.000 2.614 21 V HA 0.099 4.222 4.120 0.005 0.000 0.291 21 V C 0.583 176.729 176.094 0.088 0.000 1.049 21 V CA -0.338 62.030 62.300 0.113 0.000 1.038 21 V CB 0.753 32.653 31.823 0.128 0.000 0.980 21 V HN 0.312 nan 8.190 nan 0.000 0.481 22 K N 2.496 122.955 120.400 0.099 0.000 2.237 22 K HA 0.298 4.621 4.320 0.005 0.000 0.270 22 K C -0.049 176.571 176.600 0.032 0.000 1.015 22 K CA -0.454 55.875 56.287 0.070 0.000 0.949 22 K CB 0.646 33.200 32.500 0.090 0.000 0.976 22 K HN 0.637 nan 8.250 nan 0.000 0.472 23 Q N 2.580 122.341 119.800 -0.064 0.000 2.288 23 Q HA 0.101 4.444 4.340 0.005 0.000 0.254 23 Q C -1.253 174.673 176.000 -0.123 0.000 0.932 23 Q CA -0.193 55.456 55.803 -0.258 0.000 0.902 23 Q CB 0.600 29.224 28.738 -0.191 0.000 1.203 23 Q HN 0.340 nan 8.270 nan 0.000 0.415 24 W N 4.445 125.732 121.300 -0.021 0.000 2.313 24 W HA 0.401 5.064 4.660 0.005 0.000 0.328 24 W C -2.113 174.362 176.519 -0.073 0.000 1.197 24 W CA -2.786 54.524 57.345 -0.058 0.000 1.235 24 W CB -0.566 28.834 29.460 -0.100 0.000 1.158 24 W HN 0.557 nan 8.180 nan 0.000 0.578 25 P HA 0.133 nan 4.420 nan 0.000 0.264 25 P C -0.452 176.863 177.300 0.025 0.000 1.193 25 P CA 0.418 63.536 63.100 0.030 0.000 0.763 25 P CB 1.021 32.724 31.700 0.005 0.000 0.810 26 L N 2.456 123.669 121.223 -0.017 0.000 2.334 26 L HA 0.444 4.786 4.340 0.005 0.000 0.270 26 L C 1.564 178.402 176.870 -0.054 0.000 1.018 26 L CA -0.736 54.083 54.840 -0.034 0.000 0.811 26 L CB 1.433 43.455 42.059 -0.063 0.000 1.271 26 L HN 0.391 nan 8.230 nan 0.000 0.443 27 T N -3.104 111.412 114.554 -0.063 0.000 2.754 27 T HA 0.101 4.454 4.350 0.005 0.000 0.286 27 T C 0.857 175.512 174.700 -0.075 0.000 0.997 27 T CA -0.299 61.769 62.100 -0.054 0.000 0.982 27 T CB 1.234 70.084 68.868 -0.030 0.000 1.027 27 T HN 0.763 nan 8.240 nan 0.000 0.529 28 E N 0.587 120.756 120.200 -0.052 0.000 2.005 28 E HA -0.270 4.083 4.350 0.005 0.000 0.198 28 E C 2.110 178.653 176.600 -0.095 0.000 1.010 28 E CA 1.781 58.146 56.400 -0.058 0.000 0.825 28 E CB -0.353 29.331 29.700 -0.027 0.000 0.769 28 E HN 0.906 nan 8.360 nan 0.000 0.456 29 E N 1.187 121.347 120.200 -0.067 0.000 2.113 29 E HA -0.365 3.987 4.350 0.005 0.000 0.210 29 E C 1.932 178.326 176.600 -0.342 0.000 1.040 29 E CA 2.331 58.678 56.400 -0.089 0.000 0.847 29 E CB -0.611 29.128 29.700 0.066 0.000 0.755 29 E HN 0.440 nan 8.360 nan 0.000 0.459 30 K N 0.044 120.168 120.400 -0.460 0.000 2.366 30 K HA 0.004 4.326 4.320 0.005 0.000 0.198 30 K C 2.231 178.559 176.600 -0.454 0.000 1.044 30 K CA 0.876 56.709 56.287 -0.757 0.000 0.973 30 K CB 0.012 32.098 32.500 -0.691 0.000 0.767 30 K HN 0.163 nan 8.250 nan 0.000 0.475 31 I N 2.656 123.063 120.570 -0.270 0.000 2.133 31 I HA -0.219 3.954 4.170 0.005 0.000 0.238 31 I C 2.167 178.179 176.117 -0.176 0.000 1.074 31 I CA 1.495 62.688 61.300 -0.178 0.000 1.342 31 I CB -0.718 37.214 38.000 -0.114 0.000 1.053 31 I HN 0.267 nan 8.210 nan 0.000 0.404 32 K N 1.041 121.341 120.400 -0.167 0.000 2.015 32 K HA -0.230 4.093 4.320 0.005 0.000 0.216 32 K C 2.210 178.710 176.600 -0.166 0.000 1.052 32 K CA 1.931 58.141 56.287 -0.130 0.000 0.937 32 K CB -0.469 31.972 32.500 -0.098 0.000 0.719 32 K HN 0.320 nan 8.250 nan 0.000 0.446 33 A N 1.725 124.367 122.820 -0.298 0.000 1.909 33 A HA -0.253 4.070 4.320 0.005 0.000 0.221 33 A C 2.231 179.693 177.584 -0.203 0.000 1.223 33 A CA 1.875 53.710 52.037 -0.337 0.000 0.658 33 A CB -0.976 17.483 19.000 -0.901 0.000 0.831 33 A HN 0.235 nan 8.150 nan 0.000 0.462 34 L N -1.374 119.716 121.223 -0.221 0.000 2.005 34 L HA -0.151 4.192 4.340 0.005 0.000 0.207 34 L C 2.587 179.411 176.870 -0.077 0.000 1.072 34 L CA 1.316 56.076 54.840 -0.134 0.000 0.744 34 L CB -0.656 41.331 42.059 -0.121 0.000 0.895 34 L HN 0.286 nan 8.230 nan 0.000 0.433 35 V N 0.162 120.040 119.914 -0.059 0.000 2.282 35 V HA -0.383 3.739 4.120 0.005 0.000 0.249 35 V C 2.567 178.644 176.094 -0.029 0.000 1.057 35 V CA 2.310 64.601 62.300 -0.015 0.000 1.032 35 V CB -0.358 31.455 31.823 -0.017 0.000 0.645 35 V HN 0.552 nan 8.190 nan 0.000 0.447 36 E N -0.263 119.910 120.200 -0.045 0.000 2.023 36 E HA -0.251 4.101 4.350 0.005 0.000 0.196 36 E C 2.226 178.800 176.600 -0.044 0.000 1.003 36 E CA 2.216 58.596 56.400 -0.033 0.000 0.809 36 E CB -0.273 29.413 29.700 -0.023 0.000 0.755 36 E HN 0.615 nan 8.360 nan 0.000 0.449 37 I N 0.711 121.250 120.570 -0.052 0.000 2.248 37 I HA -0.372 3.801 4.170 0.005 0.000 0.248 37 I C 2.575 178.620 176.117 -0.120 0.000 1.107 37 I CA 0.954 62.216 61.300 -0.064 0.000 1.373 37 I CB -0.297 37.668 38.000 -0.058 0.000 1.055 37 I HN 0.401 nan 8.210 nan 0.000 0.418 38 C N 0.244 119.458 119.300 -0.142 0.000 2.486 38 C HA -0.099 4.364 4.460 0.005 0.000 0.279 38 C C 3.119 177.963 174.990 -0.244 0.000 1.302 38 C CA 1.415 60.270 59.018 -0.272 0.000 1.720 38 C CB -1.024 26.521 27.740 -0.326 0.000 2.030 38 C HN 0.620 nan 8.230 nan 0.000 0.490 39 T N -0.354 114.148 114.554 -0.088 0.000 2.849 39 T HA -0.250 4.103 4.350 0.005 0.000 0.270 39 T C 1.544 176.208 174.700 -0.060 0.000 1.066 39 T CA 1.992 64.078 62.100 -0.024 0.000 1.130 39 T CB -0.425 68.447 68.868 0.006 0.000 0.864 39 T HN 0.764 nan 8.240 nan 0.000 0.481 40 E N 0.868 121.019 120.200 -0.081 0.000 2.046 40 E HA -0.056 4.297 4.350 0.005 0.000 0.190 40 E C 2.303 178.837 176.600 -0.110 0.000 0.982 40 E CA 0.758 57.114 56.400 -0.075 0.000 0.800 40 E CB -0.287 29.378 29.700 -0.058 0.000 0.756 40 E HN 0.553 nan 8.360 nan 0.000 0.449 41 M N 0.692 120.187 119.600 -0.175 0.000 2.279 41 M HA -0.144 4.339 4.480 0.005 0.000 0.264 41 M C 2.270 178.441 176.300 -0.215 0.000 1.062 41 M CA 1.329 56.488 55.300 -0.234 0.000 1.099 41 M CB -0.194 32.190 32.600 -0.362 0.000 1.394 41 M HN 0.217 nan 8.290 nan 0.000 0.426 42 E N 1.060 121.145 120.200 -0.192 0.000 2.028 42 E HA -0.189 4.164 4.350 0.005 0.000 0.191 42 E C 1.829 178.391 176.600 -0.063 0.000 0.988 42 E CA 1.246 57.579 56.400 -0.111 0.000 0.799 42 E CB 0.180 29.869 29.700 -0.019 0.000 0.755 42 E HN 0.414 nan 8.360 nan 0.000 0.447 43 K N 0.591 120.959 120.400 -0.053 0.000 1.987 43 K HA -0.211 4.112 4.320 0.005 0.000 0.216 43 K C 2.022 178.600 176.600 -0.037 0.000 1.051 43 K CA 2.040 58.307 56.287 -0.034 0.000 0.942 43 K CB -0.228 32.254 32.500 -0.030 0.000 0.722 43 K HN 0.202 nan 8.250 nan 0.000 0.444 44 E N -0.520 119.650 120.200 -0.050 0.000 2.448 44 E HA -0.150 4.203 4.350 0.005 0.000 0.203 44 E C 1.021 177.597 176.600 -0.040 0.000 1.046 44 E CA 0.561 56.937 56.400 -0.041 0.000 0.871 44 E CB -0.182 29.489 29.700 -0.050 0.000 0.790 44 E HN 0.631 nan 8.360 nan 0.000 0.545 45 G N 1.260 110.028 108.800 -0.054 0.000 2.159 45 G HA2 -0.327 3.636 3.960 0.005 0.000 0.256 45 G HA3 -0.327 3.636 3.960 0.005 0.000 0.256 45 G C 0.967 175.831 174.900 -0.059 0.000 0.977 45 G CA 0.670 45.745 45.100 -0.041 0.000 0.652 45 G HN 0.129 nan 8.290 nan 0.000 0.531 46 K N 0.065 120.392 120.400 -0.121 0.000 2.026 46 K HA 0.063 4.386 4.320 0.005 0.000 0.208 46 K C 1.733 178.206 176.600 -0.212 0.000 1.048 46 K CA 1.840 58.023 56.287 -0.173 0.000 0.929 46 K CB -0.307 31.976 32.500 -0.362 0.000 0.713 46 K HN 0.884 nan 8.250 nan 0.000 0.439 47 I N -2.495 117.907 120.570 -0.280 0.000 2.957 47 I HA 0.418 4.591 4.170 0.005 0.000 0.310 47 I C -0.732 175.339 176.117 -0.075 0.000 1.063 47 I CA -0.958 60.188 61.300 -0.256 0.000 1.033 47 I CB 2.429 40.157 38.000 -0.453 0.000 1.230 47 I HN -0.288 nan 8.210 nan 0.000 0.447 48 S N 1.669 117.386 115.700 0.030 0.000 2.547 48 S HA 0.408 4.881 4.470 0.005 0.000 0.281 48 S C -0.839 173.808 174.600 0.079 0.000 1.118 48 S CA -0.956 57.287 58.200 0.072 0.000 0.947 48 S CB 1.832 65.036 63.200 0.007 0.000 1.053 48 S HN 0.500 nan 8.310 nan 0.000 0.482 49 K N 2.464 122.854 120.400 -0.017 0.000 2.436 49 K HA 0.283 4.606 4.320 0.005 0.000 0.275 49 K C 0.198 176.670 176.600 -0.214 0.000 0.999 49 K CA 0.199 56.304 56.287 -0.303 0.000 0.980 49 K CB 0.098 32.374 32.500 -0.373 0.000 0.919 49 K HN 0.617 nan 8.250 nan 0.000 0.484 50 I N -2.003 118.413 120.570 -0.257 0.000 3.133 50 I HA 0.625 4.798 4.170 0.005 0.000 0.311 50 I C 0.412 176.423 176.117 -0.176 0.000 1.072 50 I CA -1.045 60.149 61.300 -0.176 0.000 1.015 50 I CB 1.711 39.622 38.000 -0.148 0.000 1.233 50 I HN 0.544 nan 8.210 nan 0.000 0.473 51 G N 0.354 109.074 108.800 -0.133 0.000 2.782 51 G HA2 0.556 4.519 3.960 0.005 0.000 0.201 51 G HA3 0.556 4.519 3.960 0.005 0.000 0.201 51 G C -2.027 172.803 174.900 -0.117 0.000 1.374 51 G CA -0.698 44.329 45.100 -0.121 0.000 1.039 51 G HN 0.594 nan 8.290 nan 0.000 0.576 52 P HA 0.072 nan 4.420 nan 0.000 0.238 52 P C 1.189 178.430 177.300 -0.098 0.000 1.183 52 P CA 0.635 63.677 63.100 -0.097 0.000 0.813 52 P CB 0.423 32.073 31.700 -0.083 0.000 0.944 53 E N 0.158 120.304 120.200 -0.090 0.000 2.396 53 E HA -0.129 4.224 4.350 0.005 0.000 0.200 53 E C 0.383 176.915 176.600 -0.114 0.000 1.023 53 E CA 0.559 56.906 56.400 -0.089 0.000 0.857 53 E CB -1.021 28.636 29.700 -0.071 0.000 0.775 53 E HN 0.177 nan 8.360 nan 0.000 0.525 54 N N 2.020 120.646 118.700 -0.123 0.000 2.426 54 N HA 0.098 4.841 4.740 0.005 0.000 0.257 54 N C -1.818 173.568 175.510 -0.207 0.000 1.002 54 N CA -2.001 50.959 53.050 -0.149 0.000 0.942 54 N CB 1.625 40.057 38.487 -0.092 0.000 1.112 54 N HN -0.119 nan 8.380 nan 0.000 0.499 55 P HA 0.098 nan 4.420 nan 0.000 0.257 55 P C -0.469 176.611 177.300 -0.367 0.000 1.241 55 P CA 0.151 63.023 63.100 -0.379 0.000 0.816 55 P CB 0.276 31.722 31.700 -0.423 0.000 1.150 56 Y N 0.855 121.172 120.300 0.030 0.000 2.300 56 Y HA 0.507 5.060 4.550 0.005 0.000 0.328 56 Y C 1.175 177.101 175.900 0.043 0.000 1.270 56 Y CA -0.424 57.710 58.100 0.057 0.000 1.352 56 Y CB 0.414 38.938 38.460 0.107 0.000 1.286 56 Y HN -0.084 nan 8.280 nan 0.000 0.536 57 N N -0.606 118.244 118.700 0.250 0.000 2.636 57 N HA 0.287 5.030 4.740 0.005 0.000 0.261 57 N C -1.909 173.683 175.510 0.137 0.000 1.195 57 N CA -0.271 52.873 53.050 0.157 0.000 0.902 57 N CB 2.059 40.594 38.487 0.080 0.000 1.627 57 N HN 0.647 nan 8.380 nan 0.000 0.491 58 T N 2.093 116.714 114.554 0.112 0.000 2.900 58 T HA 0.577 4.930 4.350 0.005 0.000 0.295 58 T C -2.771 171.889 174.700 -0.068 0.000 1.044 58 T CA -0.986 61.128 62.100 0.023 0.000 0.995 58 T CB 2.263 71.090 68.868 -0.068 0.000 1.072 58 T HN 0.302 nan 8.240 nan 0.000 0.473 59 P HA 0.442 nan 4.420 nan 0.000 0.278 59 P C -1.057 176.021 177.300 -0.369 0.000 1.238 59 P CA -0.498 62.349 63.100 -0.421 0.000 0.794 59 P CB 0.733 32.096 31.700 -0.562 0.000 0.955 60 V N 0.337 119.995 119.914 -0.428 0.000 3.130 60 V HA 0.931 5.054 4.120 0.005 0.000 0.310 60 V C -1.035 175.024 176.094 -0.059 0.000 1.158 60 V CA -1.017 61.146 62.300 -0.227 0.000 1.029 60 V CB 1.741 33.405 31.823 -0.266 0.000 1.057 60 V HN 0.646 nan 8.190 nan 0.000 0.436 61 F N -0.432 119.353 119.950 -0.276 0.000 2.858 61 F HA 0.974 5.504 4.527 0.005 0.000 0.319 61 F C -0.694 175.054 175.800 -0.088 0.000 1.166 61 F CA -0.698 57.196 58.000 -0.178 0.000 0.899 61 F CB 0.839 39.798 39.000 -0.068 0.000 1.332 61 F HN 0.998 nan 8.300 nan 0.000 0.461 62 A N 2.136 124.954 122.820 -0.004 0.000 2.355 62 A HA 0.876 5.198 4.320 0.005 0.000 0.317 62 A C -0.943 176.860 177.584 0.365 0.000 1.094 62 A CA -0.679 51.371 52.037 0.021 0.000 0.764 62 A CB 1.344 20.277 19.000 -0.112 0.000 1.230 62 A HN 1.195 nan 8.150 nan 0.000 0.448 63 I N -1.656 119.121 120.570 0.345 0.000 3.206 63 I HA 0.795 4.968 4.170 0.005 0.000 0.313 63 I C -0.869 175.328 176.117 0.133 0.000 1.103 63 I CA -1.223 60.269 61.300 0.319 0.000 0.985 63 I CB 1.484 39.616 38.000 0.220 0.000 1.240 63 I HN 0.648 nan 8.210 nan 0.000 0.464 64 K N 1.215 121.570 120.400 -0.075 0.000 2.464 64 K HA 0.594 4.917 4.320 0.005 0.000 0.253 64 K C -1.087 175.426 176.600 -0.146 0.000 0.933 64 K CA -0.737 55.415 56.287 -0.225 0.000 0.801 64 K CB 2.997 35.179 32.500 -0.530 0.000 1.271 64 K HN 0.456 nan 8.250 nan 0.000 0.430 65 K N 0.864 121.184 120.400 -0.133 0.000 2.416 65 K HA 0.357 4.680 4.320 0.005 0.000 0.244 65 K C -0.594 175.945 176.600 -0.102 0.000 1.044 65 K CA -0.944 55.282 56.287 -0.102 0.000 0.972 65 K CB 0.698 33.146 32.500 -0.087 0.000 1.286 65 K HN 0.282 nan 8.250 nan 0.000 0.500 66 K N 0.938 121.293 120.400 -0.076 0.000 2.144 66 K HA 0.001 4.324 4.320 0.005 0.000 0.270 66 K C -0.400 176.164 176.600 -0.059 0.000 1.005 66 K CA 0.335 56.584 56.287 -0.063 0.000 0.932 66 K CB 0.654 33.129 32.500 -0.043 0.000 1.021 66 K HN 0.659 nan 8.250 nan 0.000 0.462 67 D N 0.400 120.767 120.400 -0.055 0.000 3.006 67 D HA -0.202 4.441 4.640 0.005 0.000 0.208 67 D C -0.944 175.322 176.300 -0.056 0.000 1.116 67 D CA 1.831 55.803 54.000 -0.047 0.000 0.998 67 D CB -0.797 39.983 40.800 -0.034 0.000 1.124 67 D HN 0.342 nan 8.370 nan 0.000 0.413 68 S N -1.147 114.508 115.700 -0.075 0.000 2.252 68 S HA 0.444 4.917 4.470 0.005 0.000 0.187 68 S C 1.169 175.690 174.600 -0.132 0.000 1.587 68 S CA 0.322 58.471 58.200 -0.085 0.000 1.215 68 S CB 0.391 63.545 63.200 -0.077 0.000 1.085 68 S HN 0.264 nan 8.310 nan 0.000 0.466 69 T N 0.814 115.284 114.554 -0.139 0.000 2.985 69 T HA 0.077 4.430 4.350 0.005 0.000 0.266 69 T C 0.590 175.118 174.700 -0.288 0.000 1.076 69 T CA 0.299 62.270 62.100 -0.216 0.000 1.135 69 T CB -0.386 68.386 68.868 -0.161 0.000 0.890 69 T HN 0.607 nan 8.240 nan 0.000 0.480 70 K N 1.558 121.862 120.400 -0.160 0.000 2.466 70 K HA -0.011 4.312 4.320 0.005 0.000 0.278 70 K C -0.703 175.845 176.600 -0.088 0.000 1.048 70 K CA -0.057 56.176 56.287 -0.090 0.000 1.088 70 K CB 0.087 32.576 32.500 -0.019 0.000 0.884 70 K HN 0.419 nan 8.250 nan 0.000 0.478 71 W N 2.443 123.732 121.300 -0.019 0.000 2.314 71 W HA -0.033 4.629 4.660 0.004 0.000 0.339 71 W C 1.097 177.595 176.519 -0.034 0.000 1.293 71 W CA 0.014 57.344 57.345 -0.026 0.000 1.288 71 W CB 0.281 29.725 29.460 -0.026 0.000 1.186 71 W HN 0.532 nan 8.180 nan 0.000 0.566 72 R N 3.943 124.598 120.500 0.258 0.000 2.534 72 R HA 0.269 4.612 4.340 0.005 0.000 0.301 72 R C -0.490 175.855 176.300 0.075 0.000 0.961 72 R CA -0.902 55.270 56.100 0.120 0.000 0.871 72 R CB 0.981 31.308 30.300 0.046 0.000 1.170 72 R HN 0.419 nan 8.270 nan 0.000 0.446 73 K N 4.628 125.036 120.400 0.013 0.000 2.322 73 K HA 0.179 4.502 4.320 0.005 0.000 0.283 73 K C -1.344 175.153 176.600 -0.171 0.000 1.042 73 K CA -0.411 55.820 56.287 -0.093 0.000 0.958 73 K CB 0.719 33.166 32.500 -0.087 0.000 0.984 73 K HN 0.395 nan 8.250 nan 0.000 0.473 74 L N 5.124 126.103 121.223 -0.407 0.000 2.385 74 L HA 0.426 4.769 4.340 0.005 0.000 0.273 74 L C -1.516 174.989 176.870 -0.607 0.000 0.990 74 L CA -0.709 53.803 54.840 -0.546 0.000 0.821 74 L CB 2.032 43.576 42.059 -0.858 0.000 1.279 74 L HN 0.399 nan 8.230 nan 0.000 0.412 75 V N 3.113 122.839 119.914 -0.313 0.000 2.628 75 V HA 0.413 4.536 4.120 0.005 0.000 0.306 75 V C -0.784 175.202 176.094 -0.182 0.000 1.045 75 V CA -0.735 61.346 62.300 -0.365 0.000 0.905 75 V CB 1.822 33.226 31.823 -0.699 0.000 0.997 75 V HN 0.742 nan 8.190 nan 0.000 0.436 76 D N 2.785 123.137 120.400 -0.080 0.000 2.494 76 D HA 0.266 4.909 4.640 0.005 0.000 0.217 76 D C 0.187 176.462 176.300 -0.041 0.000 1.153 76 D CA -0.150 53.929 54.000 0.133 0.000 0.954 76 D CB 0.163 41.195 40.800 0.386 0.000 1.034 76 D HN 0.435 nan 8.370 nan 0.000 0.518 77 F N 1.799 121.871 119.950 0.203 0.000 2.692 77 F HA 0.228 4.758 4.527 0.005 0.000 0.303 77 F C 2.192 178.106 175.800 0.190 0.000 1.114 77 F CA -0.482 57.635 58.000 0.196 0.000 1.361 77 F CB 0.281 39.428 39.000 0.246 0.000 1.063 77 F HN 0.167 nan 8.300 nan 0.000 0.550 78 R N 0.455 121.124 120.500 0.281 0.000 2.112 78 R HA -0.252 4.091 4.340 0.005 0.000 0.242 78 R C 2.060 178.458 176.300 0.163 0.000 1.137 78 R CA 2.017 58.225 56.100 0.180 0.000 0.944 78 R CB -0.372 29.965 30.300 0.061 0.000 0.857 78 R HN 0.165 nan 8.270 nan 0.000 0.435 79 E N 0.784 121.075 120.200 0.152 0.000 2.058 79 E HA -0.192 4.161 4.350 0.005 0.000 0.194 79 E C 1.775 178.470 176.600 0.158 0.000 0.997 79 E CA 1.060 57.535 56.400 0.125 0.000 0.801 79 E CB -0.254 29.515 29.700 0.114 0.000 0.746 79 E HN 0.141 nan 8.360 nan 0.000 0.450 80 L N 0.914 122.286 121.223 0.249 0.000 2.017 80 L HA -0.151 4.192 4.340 0.005 0.000 0.208 80 L C 1.597 178.669 176.870 0.337 0.000 1.073 80 L CA 1.839 56.855 54.840 0.294 0.000 0.745 80 L CB -0.799 41.516 42.059 0.426 0.000 0.894 80 L HN 0.118 nan 8.230 nan 0.000 0.432 81 N N 0.197 119.108 118.700 0.352 0.000 2.149 81 N HA -0.213 4.530 4.740 0.005 0.000 0.188 81 N C 1.727 177.324 175.510 0.145 0.000 1.019 81 N CA 1.501 54.695 53.050 0.240 0.000 0.857 81 N CB -0.275 38.321 38.487 0.181 0.000 0.997 81 N HN 0.485 nan 8.380 nan 0.000 0.426 82 K N 0.574 121.049 120.400 0.125 0.000 2.211 82 K HA 0.023 4.346 4.320 0.005 0.000 0.203 82 K C 1.565 178.197 176.600 0.054 0.000 1.050 82 K CA 0.764 57.092 56.287 0.069 0.000 0.945 82 K CB 0.092 32.623 32.500 0.052 0.000 0.732 82 K HN 0.246 nan 8.250 nan 0.000 0.451 83 R N -0.123 120.425 120.500 0.080 0.000 2.334 83 R HA 0.096 4.439 4.340 0.005 0.000 0.212 83 R C 0.293 176.635 176.300 0.070 0.000 0.897 83 R CA 0.114 56.239 56.100 0.042 0.000 1.056 83 R CB 0.509 30.810 30.300 0.001 0.000 1.046 83 R HN -0.091 nan 8.270 nan 0.000 0.513 84 T N 3.041 117.682 114.554 0.145 0.000 2.832 84 T HA 0.046 4.399 4.350 0.005 0.000 0.296 84 T C 0.234 174.925 174.700 -0.015 0.000 0.968 84 T CA -0.279 61.931 62.100 0.184 0.000 1.107 84 T CB 1.076 70.163 68.868 0.365 0.000 0.916 84 T HN 0.247 nan 8.240 nan 0.000 0.517 85 Q N 3.387 123.121 119.800 -0.111 0.000 2.624 85 Q HA 0.088 4.431 4.340 0.005 0.000 0.256 85 Q C -0.591 174.981 176.000 -0.713 0.000 1.119 85 Q CA 0.033 55.639 55.803 -0.329 0.000 0.995 85 Q CB 0.518 29.056 28.738 -0.334 0.000 1.318 85 Q HN 0.482 nan 8.270 nan 0.000 0.534 86 D N -0.017 119.959 120.400 -0.707 0.000 2.268 86 D HA 0.490 5.133 4.640 0.005 0.000 0.249 86 D C -0.701 174.984 176.300 -1.026 0.000 1.008 86 D CA -0.173 53.377 54.000 -0.751 0.000 0.939 86 D CB 0.842 41.466 40.800 -0.294 0.000 1.170 86 D HN 0.395 nan 8.370 nan 0.000 0.468 94 I N 0.506 121.124 120.570 0.081 0.000 7.932 94 I HA -0.107 4.066 4.170 0.005 0.000 0.126 94 I C -2.186 174.042 176.117 0.185 0.000 1.847 94 I CA -0.497 60.878 61.300 0.125 0.000 2.038 94 I CB -0.088 37.975 38.000 0.104 0.000 3.738 94 I HN 0.424 nan 8.210 nan 0.000 0.169 95 P HA 0.482 nan 4.420 nan 0.000 0.295 95 P C -1.547 175.914 177.300 0.268 0.000 1.319 95 P CA -0.506 62.717 63.100 0.204 0.000 0.940 95 P CB 1.523 33.293 31.700 0.116 0.000 1.192 96 H N 2.815 121.926 119.070 0.067 0.000 2.552 96 H HA 0.460 5.019 4.556 0.005 0.000 0.311 96 H C -1.989 173.223 175.328 -0.193 0.000 1.071 96 H CA -1.399 54.544 56.048 -0.176 0.000 1.307 96 H CB 0.621 30.258 29.762 -0.209 0.000 1.416 96 H HN 0.255 nan 8.280 nan 0.000 0.464 97 P HA 0.291 nan 4.420 nan 0.000 0.290 97 P C -0.648 176.150 177.300 -0.836 0.000 1.275 97 P CA -0.797 61.952 63.100 -0.586 0.000 0.841 97 P CB 1.972 33.459 31.700 -0.355 0.000 1.042 98 A N 1.730 124.269 122.820 -0.468 0.000 2.411 98 A HA 0.357 4.680 4.320 0.005 0.000 0.251 98 A C 1.677 179.089 177.584 -0.286 0.000 1.317 98 A CA 0.588 52.401 52.037 -0.372 0.000 0.904 98 A CB -0.915 17.952 19.000 -0.223 0.000 0.993 98 A HN 0.666 nan 8.150 nan 0.000 0.504 99 G N 0.971 109.600 108.800 -0.285 0.000 2.456 99 G HA2 -0.111 3.852 3.960 0.005 0.000 0.213 99 G HA3 -0.111 3.852 3.960 0.005 0.000 0.213 99 G C 1.452 176.242 174.900 -0.182 0.000 1.215 99 G CA 0.899 45.883 45.100 -0.193 0.000 0.805 99 G HN 0.779 nan 8.290 nan 0.000 0.537 100 L N -0.674 120.440 121.223 -0.182 0.000 2.351 100 L HA 0.039 4.382 4.340 0.005 0.000 0.220 100 L C 2.371 179.105 176.870 -0.226 0.000 1.127 100 L CA 1.540 56.289 54.840 -0.151 0.000 0.786 100 L CB -0.577 41.431 42.059 -0.085 0.000 0.914 100 L HN 0.129 nan 8.230 nan 0.000 0.443 101 K N 1.429 121.674 120.400 -0.258 0.000 2.103 101 K HA -0.123 4.200 4.320 0.005 0.000 0.207 101 K C 1.863 178.286 176.600 -0.294 0.000 1.048 101 K CA 1.888 57.994 56.287 -0.302 0.000 0.930 101 K CB -0.113 32.216 32.500 -0.285 0.000 0.716 101 K HN 0.505 nan 8.250 nan 0.000 0.444 102 K N 0.391 120.657 120.400 -0.224 0.000 2.334 102 K HA 0.073 4.396 4.320 0.005 0.000 0.195 102 K C 0.379 176.878 176.600 -0.168 0.000 1.045 102 K CA -0.183 55.993 56.287 -0.185 0.000 1.004 102 K CB 0.279 32.697 32.500 -0.137 0.000 0.837 102 K HN -0.153 nan 8.250 nan 0.000 0.510 103 K N 2.056 122.361 120.400 -0.159 0.000 2.552 103 K HA -0.103 4.220 4.320 0.005 0.000 0.276 103 K C 0.886 177.409 176.600 -0.128 0.000 0.960 103 K CA 0.662 56.877 56.287 -0.121 0.000 0.961 103 K CB 0.311 32.755 32.500 -0.094 0.000 0.902 103 K HN -0.081 nan 8.250 nan 0.000 0.515 104 K N -0.082 120.264 120.400 -0.091 0.000 2.305 104 K HA 0.075 4.398 4.320 0.005 0.000 0.199 104 K C -0.420 176.181 176.600 0.002 0.000 1.047 104 K CA 0.545 56.792 56.287 -0.067 0.000 0.976 104 K CB 0.356 32.817 32.500 -0.064 0.000 0.765 104 K HN 0.471 nan 8.250 nan 0.000 0.474 105 S N -0.800 114.848 115.700 -0.086 0.000 2.547 105 S HA 0.433 4.906 4.470 0.005 0.000 0.270 105 S C -1.621 172.873 174.600 -0.177 0.000 1.150 105 S CA -0.841 57.267 58.200 -0.155 0.000 0.850 105 S CB 2.435 65.422 63.200 -0.354 0.000 1.118 105 S HN -0.112 nan 8.310 nan 0.000 0.461 106 V N 1.520 121.372 119.914 -0.105 0.000 2.971 106 V HA 0.748 4.871 4.120 0.005 0.000 0.309 106 V C -0.767 175.423 176.094 0.160 0.000 1.130 106 V CA -0.491 61.860 62.300 0.085 0.000 0.964 106 V CB 2.594 34.484 31.823 0.111 0.000 1.029 106 V HN 0.915 nan 8.190 nan 0.000 0.427 107 T N 2.432 117.133 114.554 0.245 0.000 2.886 107 T HA 0.620 4.973 4.350 0.005 0.000 0.292 107 T C -0.781 173.986 174.700 0.113 0.000 1.012 107 T CA -0.406 61.802 62.100 0.180 0.000 0.982 107 T CB 1.807 70.777 68.868 0.170 0.000 1.018 107 T HN 0.401 nan 8.240 nan 0.000 0.451 108 V N 3.970 123.912 119.914 0.047 0.000 2.472 108 V HA 0.608 4.731 4.120 0.005 0.000 0.290 108 V C -0.742 175.261 176.094 -0.151 0.000 1.037 108 V CA -0.856 61.365 62.300 -0.133 0.000 0.908 108 V CB 1.417 33.186 31.823 -0.090 0.000 0.985 108 V HN 0.569 nan 8.190 nan 0.000 0.454 109 L N 3.019 124.104 121.223 -0.228 0.000 2.386 109 L HA 0.548 4.891 4.340 0.005 0.000 0.271 109 L C -0.402 176.350 176.870 -0.197 0.000 0.993 109 L CA -0.301 54.431 54.840 -0.180 0.000 0.819 109 L CB 1.747 43.704 42.059 -0.169 0.000 1.294 109 L HN 0.648 nan 8.230 nan 0.000 0.414 110 D N 1.917 122.217 120.400 -0.167 0.000 2.365 110 D HA 0.260 4.903 4.640 0.005 0.000 0.237 110 D C 0.328 176.495 176.300 -0.222 0.000 1.190 110 D CA 0.023 53.916 54.000 -0.177 0.000 0.867 110 D CB 0.998 41.711 40.800 -0.145 0.000 1.050 110 D HN 0.283 nan 8.370 nan 0.000 0.491 111 V N 2.201 121.944 119.914 -0.285 0.000 2.940 111 V HA 0.488 4.611 4.120 0.005 0.000 0.366 111 V C 1.411 177.102 176.094 -0.673 0.000 1.353 111 V CA 0.144 62.200 62.300 -0.407 0.000 1.232 111 V CB 0.508 32.105 31.823 -0.377 0.000 1.278 111 V HN 0.406 nan 8.190 nan 0.000 0.546 112 G N 0.383 108.858 108.800 -0.542 0.000 2.402 112 G HA2 -0.155 3.808 3.960 0.005 0.000 0.216 112 G HA3 -0.155 3.808 3.960 0.005 0.000 0.216 112 G C 1.057 175.409 174.900 -0.913 0.000 1.162 112 G CA 1.058 45.755 45.100 -0.671 0.000 0.777 112 G HN 0.476 nan 8.290 nan 0.000 0.539 113 D N 1.251 121.264 120.400 -0.645 0.000 2.160 113 D HA -0.243 4.400 4.640 0.005 0.000 0.189 113 D C 2.845 178.800 176.300 -0.575 0.000 1.003 113 D CA 1.618 55.291 54.000 -0.546 0.000 0.846 113 D CB -0.654 39.999 40.800 -0.245 0.000 0.949 113 D HN 0.259 nan 8.370 nan 0.000 0.446 114 A N 0.701 123.136 122.820 -0.642 0.000 1.935 114 A HA -0.319 4.004 4.320 0.005 0.000 0.224 114 A C 2.140 179.402 177.584 -0.536 0.000 1.324 114 A CA 2.443 54.080 52.037 -0.666 0.000 0.686 114 A CB -1.537 16.736 19.000 -1.212 0.000 0.837 114 A HN 0.337 nan 8.150 nan 0.000 0.481 115 Y N -1.117 118.835 120.300 -0.579 0.000 2.114 115 Y HA -0.217 4.335 4.550 0.005 0.000 0.282 115 Y C 2.168 178.095 175.900 0.045 0.000 1.165 115 Y CA 0.979 58.906 58.100 -0.287 0.000 1.148 115 Y CB -1.422 36.849 38.460 -0.316 0.000 0.972 115 Y HN 0.335 nan 8.280 nan 0.000 0.504 116 F N -0.008 120.040 119.950 0.164 0.000 2.346 116 F HA -0.214 4.316 4.527 0.005 0.000 0.301 116 F C 2.321 178.209 175.800 0.146 0.000 1.070 116 F CA 0.886 58.984 58.000 0.163 0.000 1.407 116 F CB -1.418 37.655 39.000 0.122 0.000 1.072 116 F HN -0.016 nan 8.300 nan 0.000 0.543 117 S N -0.539 115.351 115.700 0.315 0.000 2.357 117 S HA -0.040 4.433 4.470 0.005 0.000 0.221 117 S C 0.971 175.719 174.600 0.246 0.000 1.031 117 S CA 0.424 58.776 58.200 0.254 0.000 0.982 117 S CB -0.353 63.001 63.200 0.256 0.000 0.853 117 S HN -0.000 nan 8.310 nan 0.000 0.458 118 V N 5.111 125.199 119.914 0.290 0.000 2.637 118 V HA 0.207 4.330 4.120 0.005 0.000 0.296 118 V C -1.973 174.250 176.094 0.216 0.000 1.046 118 V CA -1.786 60.663 62.300 0.248 0.000 1.066 118 V CB 0.278 32.276 31.823 0.291 0.000 0.968 118 V HN 0.254 nan 8.190 nan 0.000 0.483 119 P HA 0.344 nan 4.420 nan 0.000 0.276 119 P C -0.867 176.516 177.300 0.139 0.000 1.244 119 P CA -0.497 62.689 63.100 0.144 0.000 0.801 119 P CB 1.669 33.436 31.700 0.110 0.000 1.006 120 L N 1.415 122.718 121.223 0.134 0.000 2.334 120 L HA 0.407 4.749 4.340 0.005 0.000 0.276 120 L C 0.153 177.095 176.870 0.120 0.000 1.014 120 L CA -0.884 54.032 54.840 0.126 0.000 0.815 120 L CB 1.340 43.473 42.059 0.123 0.000 1.268 120 L HN 0.275 nan 8.230 nan 0.000 0.428 121 D N 2.769 123.243 120.400 0.123 0.000 2.648 121 D HA -0.134 4.509 4.640 0.005 0.000 0.229 121 D C 0.948 177.321 176.300 0.123 0.000 1.119 121 D CA 0.665 54.737 54.000 0.121 0.000 0.850 121 D CB 1.162 42.043 40.800 0.136 0.000 1.169 121 D HN 0.628 nan 8.370 nan 0.000 0.489 122 E N 1.751 122.001 120.200 0.083 0.000 2.070 122 E HA -0.214 4.139 4.350 0.005 0.000 0.197 122 E C 1.062 177.680 176.600 0.029 0.000 1.004 122 E CA 2.058 58.489 56.400 0.052 0.000 0.805 122 E CB 0.051 29.773 29.700 0.036 0.000 0.744 122 E HN 0.660 nan 8.360 nan 0.000 0.451 123 D N -0.960 119.467 120.400 0.046 0.000 2.363 123 D HA -0.092 4.551 4.640 0.005 0.000 0.220 123 D C 1.131 177.406 176.300 -0.041 0.000 0.994 123 D CA 0.231 54.229 54.000 -0.003 0.000 0.890 123 D CB -0.118 40.704 40.800 0.037 0.000 0.906 123 D HN 0.182 nan 8.370 nan 0.000 0.530 124 F N 1.154 121.054 119.950 -0.084 0.000 2.656 124 F HA 0.268 4.798 4.527 0.005 0.000 0.291 124 F C 1.891 177.595 175.800 -0.161 0.000 1.122 124 F CA -0.051 57.910 58.000 -0.066 0.000 1.427 124 F CB 0.212 39.242 39.000 0.051 0.000 1.125 124 F HN -0.286 nan 8.300 nan 0.000 0.583 125 R N 1.329 121.769 120.500 -0.100 0.000 2.113 125 R HA -0.261 4.082 4.340 0.005 0.000 0.244 125 R C 2.330 178.494 176.300 -0.227 0.000 1.142 125 R CA 2.350 58.381 56.100 -0.116 0.000 0.953 125 R CB -0.687 29.602 30.300 -0.019 0.000 0.860 125 R HN 0.405 nan 8.270 nan 0.000 0.438 126 K N 0.019 120.232 120.400 -0.313 0.000 2.077 126 K HA -0.247 4.076 4.320 0.005 0.000 0.213 126 K C 1.735 178.212 176.600 -0.204 0.000 1.051 126 K CA 2.137 58.268 56.287 -0.260 0.000 0.929 126 K CB -0.761 31.537 32.500 -0.336 0.000 0.715 126 K HN 0.178 nan 8.250 nan 0.000 0.451 127 Y N 2.551 122.637 120.300 -0.357 0.000 2.384 127 Y HA -0.134 4.419 4.550 0.005 0.000 0.289 127 Y C 2.562 178.297 175.900 -0.276 0.000 1.152 127 Y CA 1.425 59.212 58.100 -0.522 0.000 1.258 127 Y CB -1.196 36.698 38.460 -0.942 0.000 0.979 127 Y HN 0.447 nan 8.280 nan 0.000 0.549 128 T N -2.027 112.477 114.554 -0.084 0.000 3.252 128 T HA 0.430 4.783 4.350 0.005 0.000 0.250 128 T C 0.846 175.775 174.700 0.381 0.000 1.123 128 T CA 0.087 62.300 62.100 0.188 0.000 1.006 128 T CB -0.796 68.167 68.868 0.158 0.000 0.992 128 T HN 0.247 nan 8.240 nan 0.000 0.547 129 A N 1.673 124.636 122.820 0.239 0.000 2.531 129 A HA 0.532 4.855 4.320 0.005 0.000 0.236 129 A C -0.014 177.732 177.584 0.269 0.000 1.062 129 A CA -0.397 51.746 52.037 0.176 0.000 0.760 129 A CB -0.465 18.596 19.000 0.102 0.000 0.995 129 A HN 0.835 nan 8.150 nan 0.000 0.501 130 F N -0.975 119.028 119.950 0.089 0.000 2.685 130 F HA 0.823 5.353 4.527 0.005 0.000 0.315 130 F C -0.477 175.332 175.800 0.016 0.000 1.126 130 F CA -0.791 57.228 58.000 0.032 0.000 0.950 130 F CB 1.357 40.368 39.000 0.018 0.000 1.360 130 F HN 0.370 nan 8.300 nan 0.000 0.469 131 T N 2.153 116.805 114.554 0.163 0.000 2.881 131 T HA 0.574 4.927 4.350 0.005 0.000 0.290 131 T C -1.039 173.713 174.700 0.085 0.000 1.000 131 T CA -0.305 61.808 62.100 0.023 0.000 0.978 131 T CB 1.683 70.526 68.868 -0.042 0.000 0.997 131 T HN 0.546 nan 8.240 nan 0.000 0.443 132 I N 6.383 126.990 120.570 0.063 0.000 2.301 132 I HA 0.288 4.461 4.170 0.005 0.000 0.292 132 I C -1.808 174.298 176.117 -0.018 0.000 1.046 132 I CA -1.977 59.353 61.300 0.050 0.000 1.282 132 I CB 0.998 39.053 38.000 0.091 0.000 1.409 132 I HN 0.350 nan 8.210 nan 0.000 0.484 133 P HA 0.194 nan 4.420 nan 0.000 0.274 133 P C -0.859 176.414 177.300 -0.046 0.000 1.246 133 P CA -0.452 62.619 63.100 -0.048 0.000 0.795 133 P CB 1.177 32.845 31.700 -0.054 0.000 1.006 134 S N 0.734 116.408 115.700 -0.044 0.000 2.503 134 S HA 0.491 4.964 4.470 0.005 0.000 0.301 134 S C 0.248 174.826 174.600 -0.036 0.000 1.087 134 S CA -1.006 57.169 58.200 -0.041 0.000 1.042 134 S CB 0.485 63.660 63.200 -0.041 0.000 1.043 134 S HN 0.292 nan 8.310 nan 0.000 0.489 135 I N 3.046 123.595 120.570 -0.035 0.000 2.662 135 I HA 0.050 4.223 4.170 0.005 0.000 0.285 135 I C 1.041 177.143 176.117 -0.025 0.000 1.161 135 I CA 0.386 61.668 61.300 -0.030 0.000 1.415 135 I CB -0.452 37.531 38.000 -0.028 0.000 1.385 135 I HN 1.003 nan 8.210 nan 0.000 0.552 136 N N 5.563 124.250 118.700 -0.022 0.000 2.782 136 N HA -0.260 4.483 4.740 0.005 0.000 0.251 136 N C 0.061 175.559 175.510 -0.021 0.000 1.101 136 N CA 1.057 54.095 53.050 -0.019 0.000 0.764 136 N CB -1.156 37.321 38.487 -0.017 0.000 1.122 136 N HN 0.853 nan 8.380 nan 0.000 0.561 137 N N -0.780 117.905 118.700 -0.025 0.000 2.701 137 N HA -0.251 4.492 4.740 0.005 0.000 0.250 137 N C -0.069 175.424 175.510 -0.028 0.000 1.046 137 N CA 1.238 54.271 53.050 -0.027 0.000 0.733 137 N CB -0.893 37.580 38.487 -0.024 0.000 0.973 137 N HN 0.725 nan 8.380 nan 0.000 0.541 138 E N -0.380 119.803 120.200 -0.027 0.000 2.427 138 E HA -0.000 4.353 4.350 0.005 0.000 0.196 138 E C 0.180 176.761 176.600 -0.031 0.000 1.028 138 E CA 0.734 57.118 56.400 -0.026 0.000 0.864 138 E CB 0.294 29.980 29.700 -0.024 0.000 0.813 138 E HN 0.329 nan 8.360 nan 0.000 0.514 139 T N 1.208 115.741 114.554 -0.036 0.000 2.903 139 T HA 0.312 4.665 4.350 0.005 0.000 0.299 139 T C -2.574 172.096 174.700 -0.049 0.000 1.093 139 T CA -1.437 60.637 62.100 -0.043 0.000 1.002 139 T CB 2.248 71.089 68.868 -0.045 0.000 1.127 139 T HN -0.103 nan 8.240 nan 0.000 0.488 140 P HA 0.360 nan 4.420 nan 0.000 0.276 140 P C 0.233 177.487 177.300 -0.076 0.000 1.261 140 P CA -0.301 62.759 63.100 -0.065 0.000 0.800 140 P CB 0.376 32.033 31.700 -0.072 0.000 1.066 141 G N -0.040 108.710 108.800 -0.083 0.000 2.634 141 G HA2 0.404 4.367 3.960 0.005 0.000 0.255 141 G HA3 0.404 4.367 3.960 0.005 0.000 0.255 141 G C -0.283 174.536 174.900 -0.136 0.000 1.205 141 G CA -0.740 44.304 45.100 -0.093 0.000 0.884 141 G HN 0.410 nan 8.290 nan 0.000 0.549 142 I N 1.628 122.111 120.570 -0.145 0.000 2.310 142 I HA 0.224 4.397 4.170 0.005 0.000 0.287 142 I C 0.314 176.207 176.117 -0.373 0.000 1.073 142 I CA -0.509 60.639 61.300 -0.254 0.000 1.216 142 I CB 0.662 38.563 38.000 -0.166 0.000 1.415 142 I HN 0.166 nan 8.210 nan 0.000 0.480 143 R N 5.700 125.938 120.500 -0.438 0.000 2.347 143 R HA 0.406 4.749 4.340 0.005 0.000 0.304 143 R C -1.060 174.826 176.300 -0.690 0.000 1.072 143 R CA -0.147 55.675 56.100 -0.463 0.000 0.980 143 R CB 0.786 30.899 30.300 -0.312 0.000 0.986 143 R HN 0.392 nan 8.270 nan 0.000 0.448 144 Y N 0.194 120.057 120.300 -0.728 0.000 2.773 144 Y HA 0.380 4.933 4.550 0.005 0.000 0.323 144 Y C 0.141 175.679 175.900 -0.604 0.000 1.183 144 Y CA -0.719 56.949 58.100 -0.719 0.000 1.144 144 Y CB 1.725 39.612 38.460 -0.955 0.000 1.340 144 Y HN 0.436 nan 8.280 nan 0.000 0.531 145 Q N 0.228 119.979 119.800 -0.081 0.000 2.468 145 Q HA 0.275 4.618 4.340 0.005 0.000 0.263 145 Q C -2.247 173.825 176.000 0.121 0.000 0.979 145 Q CA -0.642 55.210 55.803 0.082 0.000 0.932 145 Q CB 1.270 30.018 28.738 0.016 0.000 1.462 145 Q HN 0.688 nan 8.270 nan 0.000 0.403 146 Y N 2.215 122.615 120.300 0.166 0.000 2.397 146 Y HA 0.162 4.715 4.550 0.005 0.000 0.335 146 Y C 0.907 176.836 175.900 0.049 0.000 1.213 146 Y CA 1.011 59.175 58.100 0.107 0.000 1.391 146 Y CB 0.963 39.484 38.460 0.102 0.000 1.293 146 Y HN 0.745 nan 8.280 nan 0.000 0.557 147 N N -0.233 118.576 118.700 0.180 0.000 2.317 147 N HA 0.107 4.850 4.740 0.005 0.000 0.199 147 N C -0.377 175.235 175.510 0.169 0.000 1.145 147 N CA 0.103 53.228 53.050 0.124 0.000 0.882 147 N CB 0.755 39.276 38.487 0.058 0.000 1.113 147 N HN 0.374 nan 8.380 nan 0.000 0.486 148 V N -1.293 118.774 119.914 0.255 0.000 3.420 148 V HA 0.487 4.610 4.120 0.005 0.000 0.295 148 V C 0.027 176.299 176.094 0.297 0.000 1.201 148 V CA -1.113 61.357 62.300 0.283 0.000 0.995 148 V CB 0.613 32.638 31.823 0.336 0.000 1.244 148 V HN -0.090 nan 8.190 nan 0.000 0.466 149 L N 2.162 123.567 121.223 0.304 0.000 2.313 149 L HA 0.426 4.769 4.340 0.005 0.000 0.282 149 L C -2.281 174.709 176.870 0.200 0.000 1.092 149 L CA -1.376 53.584 54.840 0.201 0.000 0.831 149 L CB 1.000 43.172 42.059 0.188 0.000 1.159 149 L HN 0.515 nan 8.230 nan 0.000 0.442 150 P HA 0.140 nan 4.420 nan 0.000 0.276 150 P C -1.020 176.240 177.300 -0.068 0.000 1.244 150 P CA -0.528 62.321 63.100 -0.417 0.000 0.801 150 P CB 0.619 31.746 31.700 -0.955 0.000 1.006 151 Q N 0.364 120.229 119.800 0.108 0.000 2.259 151 Q HA 0.416 4.759 4.340 0.005 0.000 0.246 151 Q C 1.134 177.251 176.000 0.194 0.000 0.920 151 Q CA 0.196 56.081 55.803 0.135 0.000 0.895 151 Q CB 0.568 29.372 28.738 0.111 0.000 1.220 151 Q HN 0.827 nan 8.270 nan 0.000 0.439 152 G N 1.287 110.185 108.800 0.162 0.000 2.189 152 G HA2 -0.272 3.691 3.960 0.005 0.000 0.267 152 G HA3 -0.272 3.691 3.960 0.005 0.000 0.267 152 G C -0.456 174.598 174.900 0.256 0.000 0.975 152 G CA 0.385 45.626 45.100 0.234 0.000 0.644 152 G HN 0.660 nan 8.290 nan 0.000 0.537 153 W N 1.838 123.033 121.300 -0.174 0.000 2.303 153 W HA 0.594 5.257 4.660 0.005 0.000 0.334 153 W C 1.518 177.888 176.519 -0.249 0.000 1.197 153 W CA -0.659 56.482 57.345 -0.339 0.000 1.262 153 W CB 0.806 29.875 29.460 -0.651 0.000 1.153 153 W HN 0.139 nan 8.180 nan 0.000 0.596 154 K N 2.156 122.099 120.400 -0.761 0.000 2.167 154 K HA 0.061 4.384 4.320 0.005 0.000 0.203 154 K C 1.639 177.607 176.600 -1.054 0.000 1.052 154 K CA 1.436 57.304 56.287 -0.699 0.000 0.956 154 K CB -0.570 31.702 32.500 -0.380 0.000 0.735 154 K HN 0.622 nan 8.250 nan 0.000 0.451 155 G N 0.792 108.340 108.800 -2.086 0.000 2.443 155 G HA2 -0.173 3.790 3.960 0.005 0.000 0.219 155 G HA3 -0.173 3.790 3.960 0.005 0.000 0.219 155 G C 1.291 175.456 174.900 -1.225 0.000 1.131 155 G CA 0.621 44.511 45.100 -2.018 0.000 0.775 155 G HN 0.339 nan 8.290 nan 0.000 0.547 156 S N 1.766 116.924 115.700 -0.903 0.000 2.353 156 S HA -0.088 4.385 4.470 0.005 0.000 0.222 156 S C 0.028 174.158 174.600 -0.784 0.000 1.035 156 S CA 1.559 59.346 58.200 -0.688 0.000 1.025 156 S CB -0.912 61.765 63.200 -0.871 0.000 0.902 156 S HN 0.319 nan 8.310 nan 0.000 0.440 157 P HA 0.099 nan 4.420 nan 0.000 0.223 157 P C 1.270 178.474 177.300 -0.160 0.000 1.151 157 P CA 1.093 64.047 63.100 -0.243 0.000 0.787 157 P CB -0.075 31.531 31.700 -0.158 0.000 0.788 158 A N -0.112 122.491 122.820 -0.362 0.000 1.832 158 A HA -0.165 4.158 4.320 0.005 0.000 0.214 158 A C 2.171 179.587 177.584 -0.281 0.000 1.200 158 A CA 1.415 53.227 52.037 -0.374 0.000 0.610 158 A CB -1.600 16.949 19.000 -0.752 0.000 0.842 158 A HN 0.067 nan 8.150 nan 0.000 0.444 159 I N -1.878 118.491 120.570 -0.335 0.000 2.264 159 I HA -0.231 3.942 4.170 0.005 0.000 0.248 159 I C 2.122 178.229 176.117 -0.016 0.000 1.111 159 I CA 1.422 62.619 61.300 -0.171 0.000 1.382 159 I CB -0.194 37.723 38.000 -0.139 0.000 1.060 159 I HN 0.423 nan 8.210 nan 0.000 0.418 160 F N 1.111 121.007 119.950 -0.091 0.000 2.804 160 F HA -0.025 4.505 4.527 0.005 0.000 0.303 160 F C 2.236 178.028 175.800 -0.013 0.000 1.154 160 F CA 0.312 58.320 58.000 0.015 0.000 1.401 160 F CB -0.227 38.883 39.000 0.185 0.000 1.106 160 F HN 0.026 nan 8.300 nan 0.000 0.568 161 Q N 0.494 120.310 119.800 0.027 0.000 1.967 161 Q HA -0.203 4.140 4.340 0.005 0.000 0.210 161 Q C 2.341 178.275 176.000 -0.110 0.000 1.005 161 Q CA 2.254 58.049 55.803 -0.014 0.000 0.862 161 Q CB -0.824 27.892 28.738 -0.037 0.000 0.939 161 Q HN 0.426 nan 8.270 nan 0.000 0.417 162 S N 0.833 116.451 115.700 -0.136 0.000 2.490 162 S HA -0.248 4.225 4.470 0.005 0.000 0.243 162 S C 2.022 176.475 174.600 -0.245 0.000 1.052 162 S CA 1.993 60.102 58.200 -0.151 0.000 1.254 162 S CB -0.925 62.197 63.200 -0.129 0.000 1.191 162 S HN 0.480 nan 8.310 nan 0.000 0.422 163 S N 1.458 116.927 115.700 -0.384 0.000 2.414 163 S HA -0.302 4.171 4.470 0.005 0.000 0.241 163 S C 1.824 176.099 174.600 -0.542 0.000 1.079 163 S CA 2.041 59.924 58.200 -0.528 0.000 1.087 163 S CB -0.593 62.092 63.200 -0.859 0.000 0.927 163 S HN 0.378 nan 8.310 nan 0.000 0.456 164 M N 2.340 121.633 119.600 -0.511 0.000 2.065 164 M HA -0.142 4.341 4.480 0.005 0.000 0.259 164 M C 2.410 178.619 176.300 -0.152 0.000 1.071 164 M CA 2.464 57.673 55.300 -0.151 0.000 1.109 164 M CB -1.694 30.981 32.600 0.125 0.000 1.313 164 M HN 0.560 nan 8.290 nan 0.000 0.408 165 T N -1.111 113.371 114.554 -0.120 0.000 2.597 165 T HA -0.279 4.074 4.350 0.005 0.000 0.267 165 T C 1.772 176.406 174.700 -0.110 0.000 1.053 165 T CA 2.157 64.207 62.100 -0.082 0.000 1.165 165 T CB -0.840 67.993 68.868 -0.058 0.000 0.863 165 T HN 0.527 nan 8.240 nan 0.000 0.427 166 K N 1.335 121.645 120.400 -0.150 0.000 1.980 166 K HA -0.088 4.235 4.320 0.005 0.000 0.223 166 K C 2.344 178.816 176.600 -0.213 0.000 1.052 166 K CA 2.105 58.306 56.287 -0.143 0.000 0.974 166 K CB -0.834 31.566 32.500 -0.166 0.000 0.734 166 K HN 0.368 nan 8.250 nan 0.000 0.447 167 I N 1.254 121.521 120.570 -0.505 0.000 2.231 167 I HA -0.366 3.807 4.170 0.005 0.000 0.251 167 I C 2.298 178.293 176.117 -0.203 0.000 1.076 167 I CA 1.527 62.406 61.300 -0.701 0.000 1.347 167 I CB -0.463 37.047 38.000 -0.817 0.000 1.038 167 I HN 0.206 nan 8.210 nan 0.000 0.429 168 L N -0.643 120.478 121.223 -0.171 0.000 2.221 168 L HA -0.064 4.279 4.340 0.005 0.000 0.202 168 L C 2.422 179.253 176.870 -0.064 0.000 1.074 168 L CA 0.610 55.362 54.840 -0.147 0.000 0.795 168 L CB -0.597 41.404 42.059 -0.098 0.000 0.960 168 L HN 0.151 nan 8.230 nan 0.000 0.458 169 E N 0.509 120.696 120.200 -0.022 0.000 2.276 169 E HA -0.304 4.049 4.350 0.005 0.000 0.226 169 E C -0.719 175.906 176.600 0.041 0.000 1.090 169 E CA 2.447 58.856 56.400 0.015 0.000 0.930 169 E CB -0.674 29.039 29.700 0.021 0.000 0.791 169 E HN 0.333 nan 8.360 nan 0.000 0.467 170 P HA -0.131 nan 4.420 nan 0.000 0.216 170 P C 1.011 178.357 177.300 0.076 0.000 1.153 170 P CA 1.054 64.234 63.100 0.134 0.000 0.848 170 P CB -0.120 31.770 31.700 0.318 0.000 0.787 171 F N -0.068 119.779 119.950 -0.172 0.000 2.259 171 F HA -0.080 4.450 4.527 0.005 0.000 0.298 171 F C 2.311 178.050 175.800 -0.102 0.000 1.088 171 F CA 1.106 58.998 58.000 -0.181 0.000 1.358 171 F CB -0.166 38.617 39.000 -0.361 0.000 1.040 171 F HN -0.308 nan 8.300 nan 0.000 0.505 172 R N 1.242 121.772 120.500 0.051 0.000 2.092 172 R HA -0.148 4.195 4.340 0.005 0.000 0.226 172 R C 2.198 178.469 176.300 -0.048 0.000 1.140 172 R CA 1.960 58.069 56.100 0.016 0.000 0.910 172 R CB -0.828 29.488 30.300 0.027 0.000 0.822 172 R HN 0.238 nan 8.270 nan 0.000 0.433 173 K N 0.760 121.143 120.400 -0.027 0.000 2.218 173 K HA -0.206 4.117 4.320 0.005 0.000 0.205 173 K C 1.838 178.401 176.600 -0.061 0.000 1.046 173 K CA 1.787 58.055 56.287 -0.031 0.000 0.933 173 K CB -0.114 32.383 32.500 -0.005 0.000 0.728 173 K HN 0.476 nan 8.250 nan 0.000 0.454 174 Q N -0.017 119.722 119.800 -0.101 0.000 2.320 174 Q HA 0.073 4.416 4.340 0.005 0.000 0.201 174 Q C -0.369 175.501 176.000 -0.217 0.000 0.910 174 Q CA 0.465 56.190 55.803 -0.131 0.000 0.946 174 Q CB 0.292 28.962 28.738 -0.114 0.000 1.062 174 Q HN 0.067 nan 8.270 nan 0.000 0.503 175 N N 0.035 118.588 118.700 -0.245 0.000 2.620 175 N HA 0.185 4.928 4.740 0.005 0.000 0.277 175 N C -2.615 172.808 175.510 -0.145 0.000 1.726 175 N CA -0.848 52.044 53.050 -0.263 0.000 0.840 175 N CB 1.526 39.692 38.487 -0.534 0.000 1.379 175 N HN 0.047 nan 8.380 nan 0.000 0.506 176 P HA -0.076 nan 4.420 nan 0.000 0.242 176 P C 0.095 177.374 177.300 -0.036 0.000 1.198 176 P CA 0.946 64.017 63.100 -0.048 0.000 0.756 176 P CB 0.015 31.692 31.700 -0.039 0.000 0.911 177 D N -1.437 118.937 120.400 -0.043 0.000 2.340 177 D HA 0.035 4.678 4.640 0.005 0.000 0.217 177 D C 0.393 176.694 176.300 0.002 0.000 1.081 177 D CA 0.150 54.136 54.000 -0.024 0.000 0.842 177 D CB 0.369 41.153 40.800 -0.027 0.000 0.934 177 D HN 0.219 nan 8.370 nan 0.000 0.511 178 I N 1.058 121.635 120.570 0.010 0.000 2.509 178 I HA 0.226 4.399 4.170 0.005 0.000 0.293 178 I C -0.422 175.740 176.117 0.075 0.000 1.020 178 I CA -1.311 60.030 61.300 0.067 0.000 1.088 178 I CB 2.590 40.660 38.000 0.116 0.000 1.267 178 I HN -0.285 nan 8.210 nan 0.000 0.430 179 V N 5.897 125.863 119.914 0.086 0.000 2.532 179 V HA 0.498 4.621 4.120 0.005 0.000 0.295 179 V C -0.384 175.791 176.094 0.136 0.000 1.041 179 V CA -0.611 61.738 62.300 0.082 0.000 0.926 179 V CB 1.773 33.621 31.823 0.040 0.000 0.992 179 V HN 0.408 nan 8.190 nan 0.000 0.457 180 I N 4.022 124.679 120.570 0.146 0.000 2.439 180 I HA 0.412 4.585 4.170 0.005 0.000 0.285 180 I C -0.937 175.338 176.117 0.263 0.000 1.021 180 I CA -0.389 61.016 61.300 0.175 0.000 1.091 180 I CB 1.458 39.528 38.000 0.116 0.000 1.242 180 I HN 0.700 nan 8.210 nan 0.000 0.439 181 Y N 6.017 126.422 120.300 0.175 0.000 2.364 181 Y HA 0.550 5.103 4.550 0.005 0.000 0.340 181 Y C -0.359 175.724 175.900 0.304 0.000 0.975 181 Y CA -0.680 57.560 58.100 0.234 0.000 1.089 181 Y CB 1.354 39.974 38.460 0.267 0.000 1.192 181 Y HN 0.555 nan 8.280 nan 0.000 0.454 182 Q N 6.433 126.093 119.800 -0.233 0.000 2.325 182 Q HA 0.244 4.587 4.340 0.005 0.000 0.262 182 Q C -2.235 173.529 176.000 -0.393 0.000 0.968 182 Q CA -0.786 54.886 55.803 -0.217 0.000 0.877 182 Q CB 1.135 29.830 28.738 -0.071 0.000 1.253 182 Q HN 0.836 nan 8.270 nan 0.000 0.448 183 Y N 7.385 127.528 120.300 -0.262 0.000 2.426 183 Y HA 0.290 4.842 4.550 0.005 0.000 0.325 183 Y C -0.067 175.877 175.900 0.074 0.000 0.989 183 Y CA -0.584 57.451 58.100 -0.108 0.000 1.284 183 Y CB 0.508 39.012 38.460 0.074 0.000 1.104 183 Y HN 0.920 nan 8.280 nan 0.000 0.481 184 M N 0.986 120.387 119.600 -0.331 0.000 7.319 184 M HA -0.412 4.071 4.480 0.005 0.000 0.235 184 M C 0.394 176.701 176.300 0.012 0.000 0.480 184 M CA 1.837 57.020 55.300 -0.195 0.000 1.311 184 M CB -0.938 31.502 32.600 -0.266 0.000 0.421 184 M HN 0.568 nan 8.290 nan 0.000 0.637 185 D N 1.481 121.921 120.400 0.067 0.000 2.354 185 D HA -0.003 4.640 4.640 0.005 0.000 0.216 185 D C 0.178 176.425 176.300 -0.088 0.000 0.970 185 D CA 1.238 55.242 54.000 0.006 0.000 0.905 185 D CB -0.319 40.480 40.800 -0.001 0.000 0.903 185 D HN 0.371 nan 8.370 nan 0.000 0.508 186 D N -0.032 120.343 120.400 -0.042 0.000 2.326 186 D HA 0.447 5.090 4.640 0.005 0.000 0.248 186 D C -0.375 175.780 176.300 -0.241 0.000 1.001 186 D CA -0.680 53.214 54.000 -0.176 0.000 0.961 186 D CB 2.146 42.797 40.800 -0.248 0.000 1.183 186 D HN -0.160 nan 8.370 nan 0.000 0.502 187 L N 0.843 121.844 121.223 -0.371 0.000 2.438 187 L HA 0.290 4.633 4.340 0.005 0.000 0.270 187 L C -1.646 175.018 176.870 -0.344 0.000 0.972 187 L CA -0.638 54.053 54.840 -0.247 0.000 0.831 187 L CB 1.603 43.567 42.059 -0.157 0.000 1.273 187 L HN 0.298 nan 8.230 nan 0.000 0.405 188 Y N 3.699 124.066 120.300 0.112 0.000 2.353 188 Y HA 0.581 5.134 4.550 0.005 0.000 0.340 188 Y C -0.069 175.911 175.900 0.134 0.000 0.972 188 Y CA -0.888 57.303 58.100 0.152 0.000 1.157 188 Y CB 1.517 40.119 38.460 0.237 0.000 1.157 188 Y HN 0.199 nan 8.280 nan 0.000 0.495 189 V N 3.406 123.450 119.914 0.215 0.000 2.313 189 V HA 0.709 4.832 4.120 0.005 0.000 0.278 189 V C 0.329 176.579 176.094 0.259 0.000 1.017 189 V CA -0.739 61.669 62.300 0.180 0.000 0.823 189 V CB 1.021 32.884 31.823 0.066 0.000 1.010 189 V HN 0.923 nan 8.190 nan 0.000 0.443 190 G N 2.942 111.877 108.800 0.224 0.000 2.452 190 G HA2 0.751 4.714 3.960 0.005 0.000 0.324 190 G HA3 0.751 4.714 3.960 0.005 0.000 0.324 190 G C -0.528 174.474 174.900 0.170 0.000 1.214 190 G CA -0.309 44.904 45.100 0.188 0.000 0.947 190 G HN 0.938 nan 8.290 nan 0.000 0.478 191 S N 0.020 115.804 115.700 0.141 0.000 2.579 191 S HA 0.446 4.919 4.470 0.005 0.000 0.272 191 S C -0.530 174.075 174.600 0.009 0.000 1.141 191 S CA -0.709 57.563 58.200 0.121 0.000 0.843 191 S CB 2.176 65.547 63.200 0.285 0.000 1.122 191 S HN 0.344 nan 8.310 nan 0.000 0.468 192 D N 0.505 120.909 120.400 0.008 0.000 2.354 192 D HA 0.238 4.881 4.640 0.005 0.000 0.209 192 D C -0.152 176.145 176.300 -0.004 0.000 1.015 192 D CA -0.011 53.976 54.000 -0.021 0.000 0.867 192 D CB -0.159 40.626 40.800 -0.025 0.000 0.933 192 D HN 0.283 nan 8.370 nan 0.000 0.520 193 L N 2.041 123.286 121.223 0.036 0.000 2.578 193 L HA -0.036 4.307 4.340 0.005 0.000 0.279 193 L C 1.070 177.972 176.870 0.053 0.000 1.227 193 L CA 0.266 55.139 54.840 0.056 0.000 0.900 193 L CB -0.162 41.958 42.059 0.102 0.000 1.144 193 L HN 0.110 nan 8.230 nan 0.000 0.496 194 E N 2.125 122.349 120.200 0.040 0.000 2.458 194 E HA -0.146 4.207 4.350 0.005 0.000 0.264 194 E C 1.337 177.984 176.600 0.079 0.000 1.097 194 E CA -0.262 56.159 56.400 0.036 0.000 0.973 194 E CB 0.581 30.297 29.700 0.027 0.000 0.963 194 E HN 0.532 nan 8.360 nan 0.000 0.451 195 I N 4.242 124.857 120.570 0.075 0.000 2.181 195 I HA -0.283 3.890 4.170 0.005 0.000 0.247 195 I C 1.921 178.122 176.117 0.140 0.000 1.081 195 I CA 2.508 63.883 61.300 0.126 0.000 1.340 195 I CB -0.786 37.275 38.000 0.101 0.000 1.036 195 I HN 0.751 nan 8.210 nan 0.000 0.417 196 G N -0.940 107.915 108.800 0.093 0.000 2.587 196 G HA2 -0.347 3.616 3.960 0.005 0.000 0.217 196 G HA3 -0.347 3.616 3.960 0.005 0.000 0.217 196 G C 1.450 176.401 174.900 0.085 0.000 1.240 196 G CA 1.079 46.225 45.100 0.076 0.000 0.794 196 G HN 0.442 nan 8.290 nan 0.000 0.580 197 Q N -0.667 119.185 119.800 0.087 0.000 2.167 197 Q HA 0.008 4.351 4.340 0.005 0.000 0.202 197 Q C 2.095 178.162 176.000 0.113 0.000 0.970 197 Q CA 1.504 57.358 55.803 0.084 0.000 0.855 197 Q CB -0.474 28.305 28.738 0.069 0.000 0.911 197 Q HN 0.811 nan 8.270 nan 0.000 0.438 198 H N 0.603 119.707 119.070 0.057 0.000 2.256 198 H HA 0.002 4.561 4.556 0.005 0.000 0.299 198 H C 1.845 177.215 175.328 0.070 0.000 1.071 198 H CA 1.919 58.008 56.048 0.069 0.000 1.280 198 H CB 0.168 29.968 29.762 0.064 0.000 1.370 198 H HN 0.045 nan 8.280 nan 0.000 0.490 199 R N -0.672 119.873 120.500 0.076 0.000 2.094 199 R HA -0.146 4.197 4.340 0.005 0.000 0.239 199 R C 2.407 178.692 176.300 -0.024 0.000 1.137 199 R CA 2.185 58.287 56.100 0.004 0.000 0.943 199 R CB -0.679 29.667 30.300 0.076 0.000 0.850 199 R HN 0.427 nan 8.270 nan 0.000 0.433 200 T N 0.918 115.484 114.554 0.020 0.000 2.720 200 T HA -0.143 4.210 4.350 0.005 0.000 0.268 200 T C 1.738 176.461 174.700 0.038 0.000 1.037 200 T CA 1.363 63.480 62.100 0.028 0.000 1.144 200 T CB -0.118 68.776 68.868 0.043 0.000 0.864 200 T HN 0.057 nan 8.240 nan 0.000 0.444 201 K N 0.604 121.034 120.400 0.049 0.000 2.211 201 K HA 0.102 4.425 4.320 0.005 0.000 0.203 201 K C 1.991 178.660 176.600 0.114 0.000 1.050 201 K CA 0.523 56.894 56.287 0.140 0.000 0.945 201 K CB -0.491 32.100 32.500 0.152 0.000 0.732 201 K HN 0.222 nan 8.250 nan 0.000 0.451 202 I N 0.904 121.427 120.570 -0.079 0.000 2.110 202 I HA -0.208 3.965 4.170 0.005 0.000 0.236 202 I C 2.170 178.207 176.117 -0.133 0.000 1.068 202 I CA 1.272 62.465 61.300 -0.178 0.000 1.333 202 I CB -0.877 36.974 38.000 -0.248 0.000 1.054 202 I HN 0.309 nan 8.210 nan 0.000 0.402 203 E N 0.884 121.040 120.200 -0.074 0.000 2.114 203 E HA -0.300 4.052 4.350 0.005 0.000 0.199 203 E C 2.033 178.617 176.600 -0.027 0.000 1.008 203 E CA 1.682 58.056 56.400 -0.044 0.000 0.810 203 E CB -0.185 29.507 29.700 -0.014 0.000 0.739 203 E HN 0.499 nan 8.360 nan 0.000 0.456 204 E N 0.054 120.264 120.200 0.017 0.000 2.085 204 E HA -0.181 4.172 4.350 0.005 0.000 0.194 204 E C 2.226 178.837 176.600 0.018 0.000 0.994 204 E CA 0.763 57.212 56.400 0.083 0.000 0.801 204 E CB -0.175 29.648 29.700 0.204 0.000 0.743 204 E HN 0.206 nan 8.360 nan 0.000 0.453 205 L N 1.214 122.302 121.223 -0.225 0.000 2.093 205 L HA -0.153 4.190 4.340 0.005 0.000 0.208 205 L C 2.219 178.933 176.870 -0.259 0.000 1.085 205 L CA 1.590 56.056 54.840 -0.623 0.000 0.755 205 L CB -0.642 40.739 42.059 -1.129 0.000 0.904 205 L HN 0.137 nan 8.230 nan 0.000 0.435 206 R N -0.250 120.149 120.500 -0.167 0.000 2.103 206 R HA -0.228 4.115 4.340 0.005 0.000 0.234 206 R C 2.254 178.544 176.300 -0.018 0.000 1.132 206 R CA 2.142 58.187 56.100 -0.091 0.000 0.925 206 R CB -0.580 29.677 30.300 -0.070 0.000 0.842 206 R HN 0.491 nan 8.270 nan 0.000 0.430 207 Q N -0.488 119.316 119.800 0.008 0.000 2.082 207 Q HA -0.313 4.030 4.340 0.005 0.000 0.211 207 Q C 2.147 178.201 176.000 0.090 0.000 1.002 207 Q CA 2.207 58.036 55.803 0.043 0.000 0.868 207 Q CB -0.427 28.340 28.738 0.049 0.000 0.931 207 Q HN 0.534 nan 8.270 nan 0.000 0.414 208 H N 0.072 119.155 119.070 0.021 0.000 2.394 208 H HA -0.171 4.388 4.556 0.005 0.000 0.297 208 H C 1.820 177.224 175.328 0.127 0.000 1.113 208 H CA 1.802 57.899 56.048 0.081 0.000 1.277 208 H CB 0.007 29.788 29.762 0.031 0.000 1.370 208 H HN 0.141 nan 8.280 nan 0.000 0.506 209 L N -0.982 120.366 121.223 0.209 0.000 2.102 209 L HA -0.097 4.246 4.340 0.005 0.000 0.202 209 L C 2.175 179.135 176.870 0.150 0.000 1.076 209 L CA 0.283 55.215 54.840 0.153 0.000 0.761 209 L CB -0.264 41.809 42.059 0.024 0.000 0.921 209 L HN 0.234 nan 8.230 nan 0.000 0.444 210 L N -0.017 121.255 121.223 0.082 0.000 2.089 210 L HA -0.267 4.076 4.340 0.005 0.000 0.213 210 L C 2.674 179.594 176.870 0.084 0.000 1.079 210 L CA 1.629 56.505 54.840 0.061 0.000 0.758 210 L CB -1.056 41.020 42.059 0.029 0.000 0.891 210 L HN 0.232 nan 8.230 nan 0.000 0.433 211 R N -1.296 119.261 120.500 0.095 0.000 2.091 211 R HA -0.234 4.109 4.340 0.005 0.000 0.238 211 R C 2.148 178.481 176.300 0.055 0.000 1.136 211 R CA 1.967 58.096 56.100 0.048 0.000 0.959 211 R CB -0.457 29.851 30.300 0.013 0.000 0.856 211 R HN 0.403 nan 8.270 nan 0.000 0.437 212 W N -0.892 120.384 121.300 -0.039 0.000 2.658 212 W HA 0.162 4.825 4.660 0.005 0.000 0.263 212 W C 1.343 177.868 176.519 0.010 0.000 1.274 212 W CA 1.335 58.675 57.345 -0.009 0.000 1.343 212 W CB 0.076 29.548 29.460 0.020 0.000 1.106 212 W HN 0.469 nan 8.180 nan 0.000 0.615 213 G N -0.110 108.818 108.800 0.213 0.000 2.143 213 G HA2 -0.240 3.723 3.960 0.005 0.000 0.175 213 G HA3 -0.240 3.723 3.960 0.005 0.000 0.175 213 G C 0.484 175.438 174.900 0.091 0.000 1.004 213 G CA 0.062 45.235 45.100 0.123 0.000 0.671 213 G HN 0.296 nan 8.290 nan 0.000 0.512 214 L N -0.708 120.561 121.223 0.077 0.000 2.628 214 L HA 0.438 4.781 4.340 0.005 0.000 0.229 214 L C 0.918 177.742 176.870 -0.077 0.000 1.137 214 L CA -0.010 54.816 54.840 -0.023 0.000 0.909 214 L CB -0.886 41.137 42.059 -0.060 0.000 1.137 214 L HN 0.064 nan 8.230 nan 0.000 0.470 215 T N 1.758 116.291 114.554 -0.035 0.000 0.551 215 T HA -0.175 4.178 4.350 0.005 0.000 0.773 215 T C 0.310 174.959 174.700 -0.085 0.000 0.992 215 T CA 1.449 63.520 62.100 -0.048 0.000 4.071 215 T CB -0.633 68.214 68.868 -0.036 0.000 2.300 215 T HN 0.642 nan 8.240 nan 0.000 0.398 216 T N 3.318 117.826 114.554 -0.076 0.000 3.008 216 T HA 0.644 4.997 4.350 0.005 0.000 0.328 216 T C -2.604 172.048 174.700 -0.081 0.000 1.020 216 T CA -1.127 60.916 62.100 -0.097 0.000 1.043 216 T CB 2.409 71.211 68.868 -0.111 0.000 1.010 216 T HN 0.537 nan 8.240 nan 0.000 0.466 234 L N 1.505 122.587 121.223 -0.236 0.000 2.416 234 L HA 0.606 4.949 4.340 0.005 0.000 0.263 234 L C -0.140 176.364 176.870 -0.611 0.000 1.065 234 L CA -0.378 54.333 54.840 -0.215 0.000 0.798 234 L CB 0.485 42.588 42.059 0.073 0.000 1.267 234 L HN 0.680 nan 8.230 nan 0.000 0.467 235 H N -0.689 118.408 119.070 0.045 0.000 2.661 235 H HA 0.282 4.841 4.556 0.005 0.000 0.243 235 H C -2.386 172.672 175.328 -0.449 0.000 1.410 235 H CA -1.779 54.194 56.048 -0.125 0.000 1.509 235 H CB 0.710 30.453 29.762 -0.031 0.000 1.761 235 H HN 0.317 nan 8.280 nan 0.000 0.576 236 P HA -0.122 nan 4.420 nan 0.000 0.273 236 P C 1.014 177.845 177.300 -0.782 0.000 1.237 236 P CA 0.409 62.819 63.100 -1.151 0.000 0.813 236 P CB 0.678 31.950 31.700 -0.714 0.000 0.930 237 D N -0.814 119.157 120.400 -0.715 0.000 3.009 237 D HA -0.237 4.406 4.640 0.005 0.000 0.223 237 D C 0.901 177.102 176.300 -0.164 0.000 1.192 237 D CA 1.145 54.964 54.000 -0.302 0.000 0.834 237 D CB -0.392 40.282 40.800 -0.209 0.000 1.088 237 D HN 0.249 nan 8.370 nan 0.000 0.403 238 K N -0.830 119.442 120.400 -0.213 0.000 2.393 238 K HA -0.003 4.320 4.320 0.005 0.000 0.193 238 K C 0.301 177.022 176.600 0.203 0.000 1.026 238 K CA 0.072 56.357 56.287 -0.002 0.000 1.064 238 K CB 0.083 32.599 32.500 0.028 0.000 0.833 238 K HN 0.240 nan 8.250 nan 0.000 0.521 239 W N 3.643 124.972 121.300 0.048 0.000 1.664 239 W HA 0.128 4.791 4.660 0.005 0.000 0.428 239 W C 0.138 176.688 176.519 0.051 0.000 0.726 239 W CA -0.925 56.458 57.345 0.063 0.000 1.774 239 W CB -1.481 28.016 29.460 0.061 0.000 1.801 239 W HN -0.141 nan 8.180 nan 0.000 0.243 240 T N -1.849 112.850 114.554 0.240 0.000 2.856 240 T HA 0.440 4.793 4.350 0.005 0.000 0.292 240 T C 0.350 175.136 174.700 0.143 0.000 0.980 240 T CA -0.758 61.437 62.100 0.159 0.000 1.091 240 T CB 1.949 70.883 68.868 0.110 0.000 0.936 240 T HN -0.080 nan 8.240 nan 0.000 0.503 241 V N 3.875 123.866 119.914 0.129 0.000 2.901 241 V HA 0.073 4.196 4.120 0.005 0.000 0.307 241 V C 0.877 177.026 176.094 0.092 0.000 1.084 241 V CA -0.182 62.181 62.300 0.106 0.000 1.184 241 V CB 0.027 31.926 31.823 0.126 0.000 0.941 241 V HN 1.056 nan 8.190 nan 0.000 0.493 242 Q N 6.259 126.102 119.800 0.071 0.000 2.259 242 Q HA 0.589 4.932 4.340 0.005 0.000 0.246 242 Q C -2.357 173.688 176.000 0.074 0.000 0.920 242 Q CA -1.582 54.258 55.803 0.063 0.000 0.895 242 Q CB 0.347 29.109 28.738 0.040 0.000 1.220 242 Q HN 0.586 nan 8.270 nan 0.000 0.439 243 P HA 0.278 nan 4.420 nan 0.000 0.278 243 P C -0.828 176.455 177.300 -0.028 0.000 1.258 243 P CA -0.495 62.627 63.100 0.035 0.000 0.811 243 P CB 0.831 32.544 31.700 0.021 0.000 1.063 244 I N 1.872 122.403 120.570 -0.065 0.000 2.371 244 I HA 0.176 4.349 4.170 0.005 0.000 0.282 244 I C 0.334 176.340 176.117 -0.185 0.000 1.031 244 I CA -0.849 60.304 61.300 -0.244 0.000 1.180 244 I CB 0.905 38.674 38.000 -0.384 0.000 1.336 244 I HN 0.088 nan 8.210 nan 0.000 0.467 245 V N 8.240 128.056 119.914 -0.163 0.000 2.481 245 V HA 0.514 4.637 4.120 0.005 0.000 0.286 245 V C -0.256 175.782 176.094 -0.094 0.000 1.042 245 V CA -0.482 61.761 62.300 -0.095 0.000 0.928 245 V CB 1.813 33.602 31.823 -0.058 0.000 0.986 245 V HN 0.501 nan 8.190 nan 0.000 0.462 246 L N 8.705 129.910 121.223 -0.031 0.000 2.307 246 L HA 0.544 4.887 4.340 0.005 0.000 0.282 246 L C -1.757 175.154 176.870 0.068 0.000 1.051 246 L CA -1.778 53.078 54.840 0.027 0.000 0.804 246 L CB 1.490 43.592 42.059 0.071 0.000 1.197 246 L HN 0.579 nan 8.230 nan 0.000 0.431 247 P HA 0.052 nan 4.420 nan 0.000 0.270 247 P C -0.976 176.402 177.300 0.129 0.000 1.221 247 P CA -0.092 63.040 63.100 0.053 0.000 0.788 247 P CB 0.921 32.623 31.700 0.003 0.000 0.904 248 E N 0.591 120.780 120.200 -0.018 0.000 2.275 248 E HA 0.350 4.703 4.350 0.005 0.000 0.270 248 E C -0.559 175.891 176.600 -0.249 0.000 0.882 248 E CA -0.840 55.570 56.400 0.017 0.000 0.758 248 E CB 1.832 31.569 29.700 0.062 0.000 1.195 248 E HN 0.331 nan 8.360 nan 0.000 0.419 249 K N 1.609 121.756 120.400 -0.421 0.000 2.433 249 K HA 0.335 4.658 4.320 0.005 0.000 0.252 249 K C -0.141 176.318 176.600 -0.235 0.000 1.015 249 K CA -0.731 55.216 56.287 -0.566 0.000 0.860 249 K CB 1.324 33.079 32.500 -1.241 0.000 1.359 249 K HN 0.363 nan 8.250 nan 0.000 0.452 250 D N 0.291 120.588 120.400 -0.173 0.000 2.240 250 D HA -0.027 4.616 4.640 0.005 0.000 0.206 250 D C 0.185 176.495 176.300 0.017 0.000 0.963 250 D CA 0.948 54.930 54.000 -0.031 0.000 0.863 250 D CB 0.470 41.250 40.800 -0.034 0.000 0.973 250 D HN 0.505 nan 8.370 nan 0.000 0.501 251 S N -0.632 115.014 115.700 -0.090 0.000 2.541 251 S HA 0.564 5.037 4.470 0.005 0.000 0.280 251 S C -1.387 173.146 174.600 -0.112 0.000 1.112 251 S CA -1.014 57.196 58.200 0.017 0.000 0.925 251 S CB 1.350 64.555 63.200 0.008 0.000 1.067 251 S HN 0.035 nan 8.310 nan 0.000 0.479 252 W N 1.702 122.999 121.300 -0.004 0.000 2.632 252 W HA 0.610 5.273 4.660 0.005 0.000 0.328 252 W C 0.579 177.096 176.519 -0.003 0.000 1.044 252 W CA -0.467 56.876 57.345 -0.004 0.000 1.225 252 W CB 1.733 31.191 29.460 -0.003 0.000 1.396 252 W HN 0.873 nan 8.180 nan 0.000 0.499 253 T N -2.075 112.591 114.554 0.186 0.000 2.897 253 T HA 0.315 4.668 4.350 0.005 0.000 0.278 253 T C 0.875 175.652 174.700 0.129 0.000 0.981 253 T CA -0.758 61.411 62.100 0.115 0.000 0.973 253 T CB 1.102 70.003 68.868 0.055 0.000 1.092 253 T HN 0.205 nan 8.240 nan 0.000 0.543 254 V N 1.320 121.284 119.914 0.083 0.000 2.332 254 V HA -0.213 3.910 4.120 0.005 0.000 0.248 254 V C 2.777 178.915 176.094 0.073 0.000 1.055 254 V CA 2.276 64.616 62.300 0.068 0.000 1.038 254 V CB -1.247 30.602 31.823 0.043 0.000 0.651 254 V HN 0.977 nan 8.190 nan 0.000 0.450 255 N N -0.149 118.590 118.700 0.065 0.000 2.039 255 N HA -0.220 4.523 4.740 0.005 0.000 0.193 255 N C 1.621 177.185 175.510 0.090 0.000 1.044 255 N CA 1.672 54.758 53.050 0.059 0.000 0.847 255 N CB -0.088 38.421 38.487 0.038 0.000 1.030 255 N HN 0.437 nan 8.380 nan 0.000 0.422 256 D N 1.246 121.716 120.400 0.116 0.000 2.160 256 D HA -0.205 4.438 4.640 0.005 0.000 0.189 256 D C 2.081 178.548 176.300 0.278 0.000 1.003 256 D CA 1.049 55.164 54.000 0.190 0.000 0.846 256 D CB -0.516 40.414 40.800 0.217 0.000 0.949 256 D HN 0.337 nan 8.370 nan 0.000 0.446 257 I N 0.864 121.594 120.570 0.266 0.000 2.151 257 I HA -0.271 3.902 4.170 0.005 0.000 0.243 257 I C 2.446 178.618 176.117 0.091 0.000 1.080 257 I CA 1.259 62.647 61.300 0.146 0.000 1.339 257 I CB -1.298 36.739 38.000 0.062 0.000 1.039 257 I HN 0.171 nan 8.210 nan 0.000 0.409 258 Q N 0.927 120.774 119.800 0.080 0.000 2.014 258 Q HA -0.252 4.091 4.340 0.005 0.000 0.207 258 Q C 2.313 178.351 176.000 0.064 0.000 0.993 258 Q CA 2.127 57.963 55.803 0.056 0.000 0.850 258 Q CB -0.152 28.615 28.738 0.048 0.000 0.916 258 Q HN 0.508 nan 8.270 nan 0.000 0.417 259 K N 0.148 120.594 120.400 0.077 0.000 2.044 259 K HA -0.206 4.117 4.320 0.005 0.000 0.210 259 K C 2.082 178.740 176.600 0.098 0.000 1.049 259 K CA 1.225 57.557 56.287 0.075 0.000 0.927 259 K CB -0.330 32.213 32.500 0.071 0.000 0.713 259 K HN 0.088 nan 8.250 nan 0.000 0.443 260 L N 1.205 122.506 121.223 0.129 0.000 1.989 260 L HA -0.186 4.157 4.340 0.005 0.000 0.211 260 L C 2.117 179.042 176.870 0.092 0.000 1.071 260 L CA 1.563 56.484 54.840 0.134 0.000 0.749 260 L CB -0.508 41.640 42.059 0.148 0.000 0.890 260 L HN -0.062 nan 8.230 nan 0.000 0.431 261 V N 0.177 120.124 119.914 0.056 0.000 2.287 261 V HA -0.266 3.857 4.120 0.005 0.000 0.248 261 V C 2.624 178.752 176.094 0.056 0.000 1.053 261 V CA 1.893 64.214 62.300 0.035 0.000 1.027 261 V CB -1.654 30.177 31.823 0.014 0.000 0.646 261 V HN 0.664 nan 8.190 nan 0.000 0.447 262 G N -0.651 108.188 108.800 0.065 0.000 2.476 262 G HA2 -0.358 3.605 3.960 0.005 0.000 0.218 262 G HA3 -0.358 3.605 3.960 0.005 0.000 0.218 262 G C 1.612 176.582 174.900 0.117 0.000 1.164 262 G CA 1.333 46.478 45.100 0.075 0.000 0.768 262 G HN 0.465 nan 8.290 nan 0.000 0.560 263 K N -0.122 120.364 120.400 0.143 0.000 2.000 263 K HA -0.078 4.245 4.320 0.005 0.000 0.218 263 K C 2.601 179.351 176.600 0.251 0.000 1.053 263 K CA 1.539 57.976 56.287 0.251 0.000 0.946 263 K CB -0.407 32.266 32.500 0.289 0.000 0.723 263 K HN 0.345 nan 8.250 nan 0.000 0.446 264 L N 0.348 121.681 121.223 0.183 0.000 1.970 264 L HA -0.258 4.085 4.340 0.005 0.000 0.212 264 L C 2.370 179.235 176.870 -0.009 0.000 1.071 264 L CA 1.799 56.691 54.840 0.086 0.000 0.751 264 L CB -0.884 41.208 42.059 0.056 0.000 0.889 264 L HN 0.369 nan 8.230 nan 0.000 0.432 265 N N -0.476 118.231 118.700 0.012 0.000 2.096 265 N HA -0.305 4.438 4.740 0.005 0.000 0.195 265 N C 1.660 177.128 175.510 -0.071 0.000 1.017 265 N CA 2.081 55.115 53.050 -0.027 0.000 0.870 265 N CB -0.356 38.136 38.487 0.008 0.000 1.024 265 N HN 0.410 nan 8.380 nan 0.000 0.434 266 W N 0.803 121.977 121.300 -0.210 0.000 2.378 266 W HA 0.063 4.726 4.660 0.006 0.000 0.313 266 W C 2.339 178.552 176.519 -0.510 0.000 1.197 266 W CA 2.014 59.182 57.345 -0.295 0.000 1.304 266 W CB -0.770 28.552 29.460 -0.229 0.000 1.148 266 W HN 0.152 nan 8.180 nan 0.000 0.494 267 A N 0.243 122.820 122.820 -0.404 0.000 2.084 267 A HA -0.256 4.067 4.320 0.005 0.000 0.221 267 A C 1.937 179.180 177.584 -0.568 0.000 1.161 267 A CA 2.222 53.750 52.037 -0.848 0.000 0.653 267 A CB -1.526 16.912 19.000 -0.937 0.000 0.802 267 A HN 0.434 nan 8.150 nan 0.000 0.457 268 S N -0.854 114.591 115.700 -0.424 0.000 2.595 268 S HA -0.121 4.352 4.470 0.005 0.000 0.235 268 S C 1.478 175.803 174.600 -0.458 0.000 0.974 268 S CA 1.048 59.056 58.200 -0.320 0.000 0.942 268 S CB -0.338 62.723 63.200 -0.232 0.000 0.766 268 S HN 0.730 nan 8.310 nan 0.000 0.536 269 Q N 0.096 119.435 119.800 -0.769 0.000 2.269 269 Q HA 0.268 4.611 4.340 0.005 0.000 0.201 269 Q C 1.765 177.272 176.000 -0.822 0.000 0.946 269 Q CA 0.901 56.121 55.803 -0.972 0.000 0.877 269 Q CB -0.106 27.576 28.738 -1.760 0.000 0.963 269 Q HN 0.636 nan 8.270 nan 0.000 0.472 270 I N -1.199 118.953 120.570 -0.696 0.000 2.512 270 I HA -0.088 4.085 4.170 0.005 0.000 0.247 270 I C -0.015 175.777 176.117 -0.543 0.000 1.094 270 I CA 0.554 61.526 61.300 -0.547 0.000 1.427 270 I CB 0.411 38.136 38.000 -0.458 0.000 1.149 270 I HN 0.031 nan 8.210 nan 0.000 0.438 271 Y N 0.906 121.056 120.300 -0.249 0.000 2.478 271 Y HA 0.306 4.859 4.550 0.005 0.000 0.329 271 Y C -1.945 173.838 175.900 -0.196 0.000 0.967 271 Y CA -2.213 55.779 58.100 -0.180 0.000 1.255 271 Y CB 0.430 38.820 38.460 -0.117 0.000 1.103 271 Y HN -0.076 nan 8.280 nan 0.000 0.497 272 P HA -0.088 nan 4.420 nan 0.000 0.226 272 P C 1.489 178.751 177.300 -0.062 0.000 1.153 272 P CA 1.141 64.181 63.100 -0.101 0.000 0.777 272 P CB 0.428 32.062 31.700 -0.110 0.000 0.794 273 G N -0.839 107.946 108.800 -0.025 0.000 2.712 273 G HA2 -0.007 3.956 3.960 0.005 0.000 0.212 273 G HA3 -0.007 3.956 3.960 0.005 0.000 0.212 273 G C 0.576 175.455 174.900 -0.035 0.000 1.142 273 G CA -0.165 44.918 45.100 -0.027 0.000 0.789 273 G HN 0.230 nan 8.290 nan 0.000 0.535 274 I N 0.672 121.220 120.570 -0.036 0.000 2.648 274 I HA 0.161 4.334 4.170 0.005 0.000 0.284 274 I C 0.104 176.188 176.117 -0.054 0.000 1.153 274 I CA 0.402 61.674 61.300 -0.048 0.000 1.426 274 I CB 0.963 38.934 38.000 -0.048 0.000 1.381 274 I HN -0.079 nan 8.210 nan 0.000 0.571 275 K N 4.245 124.614 120.400 -0.050 0.000 2.371 275 K HA 0.467 4.789 4.320 0.005 0.000 0.251 275 K C -0.239 176.331 176.600 -0.050 0.000 0.934 275 K CA -0.519 55.737 56.287 -0.051 0.000 0.798 275 K CB 2.740 35.212 32.500 -0.047 0.000 1.204 275 K HN 0.295 nan 8.250 nan 0.000 0.427 276 V N 3.567 123.452 119.914 -0.048 0.000 3.330 276 V HA 0.123 4.246 4.120 0.005 0.000 0.309 276 V C 1.142 177.209 176.094 -0.045 0.000 1.481 276 V CA 0.215 62.487 62.300 -0.046 0.000 1.068 276 V CB -0.061 31.741 31.823 -0.036 0.000 0.935 276 V HN 0.666 nan 8.190 nan 0.000 0.453 277 R N -0.452 120.022 120.500 -0.044 0.000 2.062 277 R HA -0.103 4.240 4.340 0.005 0.000 0.231 277 R C 2.239 178.513 176.300 -0.044 0.000 1.136 277 R CA 1.590 57.666 56.100 -0.040 0.000 0.948 277 R CB -0.139 30.139 30.300 -0.037 0.000 0.845 277 R HN 0.388 nan 8.270 nan 0.000 0.430 278 Q N 0.724 120.494 119.800 -0.051 0.000 2.112 278 Q HA -0.177 4.166 4.340 0.005 0.000 0.206 278 Q C 2.236 178.196 176.000 -0.067 0.000 0.987 278 Q CA 1.569 57.338 55.803 -0.057 0.000 0.858 278 Q CB -0.330 28.370 28.738 -0.063 0.000 0.905 278 Q HN 0.387 nan 8.270 nan 0.000 0.420 279 L N -0.888 120.287 121.223 -0.079 0.000 2.044 279 L HA -0.156 4.187 4.340 0.005 0.000 0.205 279 L C 2.683 179.516 176.870 -0.061 0.000 1.075 279 L CA 0.732 55.516 54.840 -0.093 0.000 0.747 279 L CB -0.602 41.390 42.059 -0.111 0.000 0.903 279 L HN 0.207 nan 8.230 nan 0.000 0.435 280 C N 0.170 119.442 119.300 -0.046 0.000 2.403 280 C HA -0.184 4.279 4.460 0.005 0.000 0.282 280 C C 2.871 177.844 174.990 -0.027 0.000 1.297 280 C CA 0.968 59.967 59.018 -0.031 0.000 1.785 280 C CB -0.743 26.980 27.740 -0.027 0.000 1.963 280 C HN 0.396 nan 8.230 nan 0.000 0.507 281 K N 0.300 120.680 120.400 -0.033 0.000 2.002 281 K HA -0.084 4.238 4.320 0.005 0.000 0.209 281 K C 1.783 178.368 176.600 -0.024 0.000 1.048 281 K CA 1.193 57.464 56.287 -0.027 0.000 0.930 281 K CB -0.328 32.154 32.500 -0.030 0.000 0.714 281 K HN 0.489 nan 8.250 nan 0.000 0.438 282 L N 0.821 122.025 121.223 -0.032 0.000 2.263 282 L HA -0.200 4.143 4.340 0.005 0.000 0.216 282 L C 1.897 178.759 176.870 -0.013 0.000 1.111 282 L CA 0.513 55.337 54.840 -0.026 0.000 0.773 282 L CB -0.440 41.596 42.059 -0.039 0.000 0.906 282 L HN 0.148 nan 8.230 nan 0.000 0.439 283 L N -0.118 121.097 121.223 -0.013 0.000 2.554 283 L HA 0.050 4.393 4.340 0.005 0.000 0.226 283 L C 1.478 178.347 176.870 -0.001 0.000 1.137 283 L CA 0.690 55.529 54.840 -0.003 0.000 0.863 283 L CB -0.860 41.199 42.059 -0.002 0.000 0.985 283 L HN 0.248 nan 8.230 nan 0.000 0.451 284 R N 0.426 120.923 120.500 -0.005 0.000 2.590 284 R HA 0.430 4.773 4.340 0.005 0.000 0.274 284 R C -0.049 176.250 176.300 -0.001 0.000 1.061 284 R CA 0.710 56.807 56.100 -0.004 0.000 1.081 284 R CB 0.280 30.576 30.300 -0.007 0.000 0.984 284 R HN 0.187 nan 8.270 nan 0.000 0.448 285 G N 2.021 110.821 108.800 0.001 0.000 3.225 285 G HA2 -0.194 3.769 3.960 0.005 0.000 0.686 285 G HA3 -0.194 3.769 3.960 0.005 0.000 0.686 285 G C -0.162 174.741 174.900 0.005 0.000 1.105 285 G CA -0.273 44.828 45.100 0.002 0.000 0.831 285 G HN 0.912 nan 8.290 nan 0.000 0.578 286 T N -0.062 114.495 114.554 0.005 0.000 3.842 286 T HA 0.476 4.829 4.350 0.005 0.000 0.267 286 T C 0.754 175.459 174.700 0.008 0.000 1.173 286 T CA 0.357 62.461 62.100 0.006 0.000 1.142 286 T CB -0.251 68.620 68.868 0.005 0.000 1.191 286 T HN 0.780 nan 8.240 nan 0.000 0.895 287 K N 1.546 121.951 120.400 0.010 0.000 2.168 287 K HA 0.771 5.094 4.320 0.005 0.000 0.239 287 K C 0.117 176.725 176.600 0.013 0.000 0.999 287 K CA -1.169 55.125 56.287 0.011 0.000 0.900 287 K CB 1.107 33.615 32.500 0.013 0.000 1.111 287 K HN 0.356 nan 8.250 nan 0.000 0.452 288 A N 1.040 123.868 122.820 0.013 0.000 2.407 288 A HA 0.147 4.470 4.320 0.005 0.000 0.248 288 A C 1.002 178.597 177.584 0.018 0.000 1.082 288 A CA -0.545 51.500 52.037 0.014 0.000 0.785 288 A CB 0.028 19.035 19.000 0.012 0.000 1.020 288 A HN 0.624 nan 8.150 nan 0.000 0.489 289 L N 1.990 123.224 121.223 0.018 0.000 2.046 289 L HA -0.130 4.213 4.340 0.005 0.000 0.208 289 L C 2.931 179.815 176.870 0.024 0.000 1.077 289 L CA 2.827 57.681 54.840 0.022 0.000 0.747 289 L CB -1.472 40.598 42.059 0.018 0.000 0.896 289 L HN 0.950 nan 8.230 nan 0.000 0.432 290 T N -2.789 111.775 114.554 0.017 0.000 2.915 290 T HA -0.155 4.198 4.350 0.005 0.000 0.269 290 T C 0.968 175.680 174.700 0.019 0.000 1.071 290 T CA 0.189 62.298 62.100 0.014 0.000 1.132 290 T CB -0.507 68.365 68.868 0.007 0.000 0.878 290 T HN 0.241 nan 8.240 nan 0.000 0.479 291 E N 1.632 121.845 120.200 0.021 0.000 2.653 291 E HA 0.076 4.429 4.350 0.005 0.000 0.264 291 E C -0.723 175.899 176.600 0.036 0.000 0.949 291 E CA 0.023 56.438 56.400 0.025 0.000 0.953 291 E CB 0.291 30.005 29.700 0.024 0.000 0.925 291 E HN 0.270 nan 8.360 nan 0.000 0.475 292 V N 6.345 126.281 119.914 0.036 0.000 2.481 292 V HA 0.379 4.502 4.120 0.005 0.000 0.286 292 V C 0.434 176.564 176.094 0.060 0.000 1.042 292 V CA -0.479 61.852 62.300 0.053 0.000 0.928 292 V CB 0.929 32.777 31.823 0.042 0.000 0.986 292 V HN 0.592 nan 8.190 nan 0.000 0.462 293 I N 6.150 126.773 120.570 0.089 0.000 2.545 293 I HA 0.460 4.633 4.170 0.005 0.000 0.292 293 I C -2.478 173.692 176.117 0.088 0.000 1.040 293 I CA -1.902 59.442 61.300 0.073 0.000 1.068 293 I CB 3.048 41.083 38.000 0.058 0.000 1.251 293 I HN 0.465 nan 8.210 nan 0.000 0.424 294 P HA 0.310 nan 4.420 nan 0.000 0.297 294 P C -0.981 176.322 177.300 0.005 0.000 1.319 294 P CA -0.619 62.509 63.100 0.046 0.000 0.810 294 P CB 1.486 33.206 31.700 0.033 0.000 0.947 295 L N 3.775 124.986 121.223 -0.019 0.000 2.462 295 L HA 0.145 4.488 4.340 0.005 0.000 0.272 295 L C 1.526 178.365 176.870 -0.053 0.000 1.166 295 L CA 0.821 55.614 54.840 -0.079 0.000 0.880 295 L CB -0.254 41.715 42.059 -0.150 0.000 1.142 295 L HN 0.480 nan 8.230 nan 0.000 0.473 296 T N -0.739 113.781 114.554 -0.056 0.000 2.900 296 T HA 0.064 4.417 4.350 0.005 0.000 0.307 296 T C 1.071 175.743 174.700 -0.046 0.000 1.065 296 T CA -0.526 61.550 62.100 -0.041 0.000 1.105 296 T CB 0.721 69.565 68.868 -0.040 0.000 0.979 296 T HN 0.624 nan 8.240 nan 0.000 0.544 297 E N 0.787 120.967 120.200 -0.033 0.000 2.171 297 E HA -0.175 4.178 4.350 0.005 0.000 0.197 297 E C 1.770 178.347 176.600 -0.040 0.000 0.997 297 E CA 1.504 57.885 56.400 -0.032 0.000 0.810 297 E CB -0.235 29.452 29.700 -0.022 0.000 0.738 297 E HN 0.810 nan 8.360 nan 0.000 0.467 298 E N -0.461 119.714 120.200 -0.041 0.000 2.152 298 E HA -0.026 4.327 4.350 0.005 0.000 0.192 298 E C 1.765 178.330 176.600 -0.059 0.000 0.983 298 E CA 1.112 57.486 56.400 -0.044 0.000 0.818 298 E CB -0.288 29.389 29.700 -0.038 0.000 0.758 298 E HN 0.371 nan 8.360 nan 0.000 0.467 299 A N 0.454 123.230 122.820 -0.074 0.000 2.016 299 A HA -0.103 4.220 4.320 0.005 0.000 0.217 299 A C 2.046 179.556 177.584 -0.123 0.000 1.162 299 A CA 1.259 53.233 52.037 -0.105 0.000 0.662 299 A CB -0.246 18.678 19.000 -0.126 0.000 0.812 299 A HN 0.159 nan 8.150 nan 0.000 0.450 300 E N -0.490 119.649 120.200 -0.101 0.000 2.107 300 E HA -0.123 4.229 4.350 0.005 0.000 0.191 300 E C 1.802 178.360 176.600 -0.069 0.000 0.982 300 E CA 1.048 57.392 56.400 -0.092 0.000 0.809 300 E CB -0.179 29.486 29.700 -0.059 0.000 0.756 300 E HN 0.489 nan 8.360 nan 0.000 0.459 301 L N 1.089 122.278 121.223 -0.057 0.000 2.023 301 L HA -0.092 4.251 4.340 0.005 0.000 0.205 301 L C 2.162 179.002 176.870 -0.051 0.000 1.073 301 L CA 2.210 57.023 54.840 -0.045 0.000 0.745 301 L CB -0.838 41.199 42.059 -0.036 0.000 0.900 301 L HN 0.208 nan 8.230 nan 0.000 0.435 302 E N -0.248 119.916 120.200 -0.060 0.000 2.048 302 E HA -0.310 4.043 4.350 0.005 0.000 0.202 302 E C 2.305 178.864 176.600 -0.069 0.000 1.021 302 E CA 2.346 58.709 56.400 -0.062 0.000 0.825 302 E CB -0.477 29.181 29.700 -0.070 0.000 0.756 302 E HN 0.599 nan 8.360 nan 0.000 0.454 303 L N 0.266 121.435 121.223 -0.091 0.000 1.971 303 L HA -0.254 4.089 4.340 0.005 0.000 0.215 303 L C 2.629 179.462 176.870 -0.061 0.000 1.072 303 L CA 1.732 56.514 54.840 -0.096 0.000 0.758 303 L CB -0.529 41.437 42.059 -0.155 0.000 0.889 303 L HN 0.337 nan 8.230 nan 0.000 0.433 304 A N -0.544 122.246 122.820 -0.051 0.000 1.917 304 A HA -0.340 3.983 4.320 0.005 0.000 0.219 304 A C 2.148 179.713 177.584 -0.031 0.000 1.182 304 A CA 2.241 54.259 52.037 -0.031 0.000 0.633 304 A CB -0.739 18.246 19.000 -0.025 0.000 0.819 304 A HN 0.649 nan 8.150 nan 0.000 0.448 305 E N -0.350 119.828 120.200 -0.037 0.000 2.106 305 E HA -0.207 4.146 4.350 0.005 0.000 0.192 305 E C 1.746 178.318 176.600 -0.047 0.000 0.984 305 E CA 1.273 57.651 56.400 -0.037 0.000 0.806 305 E CB -0.106 29.572 29.700 -0.037 0.000 0.750 305 E HN 0.595 nan 8.360 nan 0.000 0.458 306 N N 0.702 119.372 118.700 -0.051 0.000 2.106 306 N HA -0.116 4.627 4.740 0.005 0.000 0.188 306 N C 1.705 177.176 175.510 -0.065 0.000 1.029 306 N CA 1.017 54.032 53.050 -0.059 0.000 0.848 306 N CB -0.302 38.159 38.487 -0.043 0.000 1.007 306 N HN 0.171 nan 8.380 nan 0.000 0.423 307 R N 0.923 121.398 120.500 -0.043 0.000 2.154 307 R HA -0.108 4.235 4.340 0.005 0.000 0.248 307 R C 1.716 177.983 176.300 -0.054 0.000 1.155 307 R CA 0.972 57.050 56.100 -0.036 0.000 0.979 307 R CB -0.054 30.237 30.300 -0.014 0.000 0.869 307 R HN 0.332 nan 8.270 nan 0.000 0.452 308 E N 0.782 120.950 120.200 -0.053 0.000 2.015 308 E HA -0.130 4.223 4.350 0.005 0.000 0.191 308 E C 2.114 178.662 176.600 -0.086 0.000 0.991 308 E CA 1.043 57.413 56.400 -0.049 0.000 0.802 308 E CB -0.221 29.460 29.700 -0.032 0.000 0.759 308 E HN 0.342 nan 8.360 nan 0.000 0.447 309 I N 1.330 121.825 120.570 -0.124 0.000 2.300 309 I HA -0.279 3.894 4.170 0.005 0.000 0.252 309 I C 2.223 178.076 176.117 -0.440 0.000 1.119 309 I CA 0.975 62.149 61.300 -0.210 0.000 1.384 309 I CB -0.315 37.557 38.000 -0.213 0.000 1.062 309 I HN 0.044 nan 8.210 nan 0.000 0.426 310 L N 0.152 121.151 121.223 -0.373 0.000 2.554 310 L HA -0.041 4.302 4.340 0.005 0.000 0.226 310 L C 2.073 178.856 176.870 -0.145 0.000 1.137 310 L CA 0.493 55.105 54.840 -0.380 0.000 0.863 310 L CB -0.443 41.505 42.059 -0.186 0.000 0.985 310 L HN 0.167 nan 8.230 nan 0.000 0.451 311 K N 0.482 120.832 120.400 -0.084 0.000 2.515 311 K HA 0.005 4.328 4.320 0.005 0.000 0.196 311 K C -0.075 176.555 176.600 0.050 0.000 1.038 311 K CA 0.687 56.970 56.287 -0.007 0.000 0.967 311 K CB 0.208 32.709 32.500 0.001 0.000 0.780 311 K HN 0.392 nan 8.250 nan 0.000 0.483 312 E N -0.030 120.221 120.200 0.085 0.000 2.372 312 E HA 0.204 4.557 4.350 0.005 0.000 0.279 312 E C -2.754 174.041 176.600 0.324 0.000 0.946 312 E CA -2.215 54.293 56.400 0.181 0.000 0.769 312 E CB 2.225 32.036 29.700 0.186 0.000 1.230 312 E HN -0.112 nan 8.360 nan 0.000 0.442 313 P HA -0.061 nan 4.420 nan 0.000 0.266 313 P C 0.154 177.591 177.300 0.229 0.000 1.195 313 P CA -0.097 63.179 63.100 0.294 0.000 0.768 313 P CB 0.639 32.466 31.700 0.212 0.000 0.838 314 V N 4.609 124.501 119.914 -0.037 0.000 2.928 314 V HA -0.080 4.043 4.120 0.005 0.000 0.307 314 V C 0.578 176.699 176.094 0.045 0.000 1.105 314 V CA 0.325 62.487 62.300 -0.231 0.000 1.223 314 V CB -0.543 30.966 31.823 -0.524 0.000 0.930 314 V HN 0.529 nan 8.190 nan 0.000 0.499 315 H N 3.986 123.034 119.070 -0.035 0.000 2.546 315 H HA 0.495 5.054 4.556 0.005 0.000 0.365 315 H C 1.267 176.563 175.328 -0.053 0.000 1.220 315 H CA -0.278 55.763 56.048 -0.011 0.000 1.386 315 H CB 0.940 30.706 29.762 0.007 0.000 1.510 315 H HN 1.137 nan 8.280 nan 0.000 0.591 316 G N 0.505 109.355 108.800 0.083 0.000 2.143 316 G HA2 -0.276 3.687 3.960 0.005 0.000 0.248 316 G HA3 -0.276 3.687 3.960 0.005 0.000 0.248 316 G C 0.082 174.880 174.900 -0.169 0.000 0.991 316 G CA 0.331 45.403 45.100 -0.048 0.000 0.689 316 G HN 0.672 nan 8.290 nan 0.000 0.522 317 V N -0.885 118.992 119.914 -0.061 0.000 2.333 317 V HA 0.813 4.936 4.120 0.005 0.000 0.274 317 V C -0.160 175.986 176.094 0.086 0.000 1.028 317 V CA -1.100 61.162 62.300 -0.062 0.000 0.851 317 V CB 0.304 32.141 31.823 0.022 0.000 1.000 317 V HN 0.914 nan 8.190 nan 0.000 0.456 318 Y N 2.947 123.300 120.300 0.089 0.000 2.361 318 Y HA 0.651 5.204 4.550 0.005 0.000 0.337 318 Y C -0.460 175.521 175.900 0.136 0.000 0.965 318 Y CA -1.852 56.322 58.100 0.122 0.000 1.091 318 Y CB 1.160 39.673 38.460 0.088 0.000 1.182 318 Y HN 0.710 nan 8.280 nan 0.000 0.450 319 Y N 3.998 124.480 120.300 0.303 0.000 2.810 319 Y HA -0.001 4.552 4.550 0.005 0.000 0.332 319 Y C -0.166 175.813 175.900 0.132 0.000 1.243 319 Y CA 0.468 58.672 58.100 0.173 0.000 1.537 319 Y CB 0.467 39.069 38.460 0.238 0.000 1.265 319 Y HN 0.775 nan 8.280 nan 0.000 0.572 320 D N 8.210 128.278 120.400 -0.555 0.000 2.303 320 D HA 0.264 4.907 4.640 0.005 0.000 0.236 320 D C -2.217 173.541 176.300 -0.903 0.000 1.068 320 D CA -2.472 51.245 54.000 -0.473 0.000 0.830 320 D CB 2.157 42.829 40.800 -0.214 0.000 1.109 320 D HN 0.334 nan 8.370 nan 0.000 0.496 321 P HA -0.078 nan 4.420 nan 0.000 0.219 321 P C 1.129 178.304 177.300 -0.208 0.000 1.150 321 P CA 0.836 63.745 63.100 -0.318 0.000 0.814 321 P CB 0.202 31.921 31.700 0.032 0.000 0.787 322 S N -1.934 113.660 115.700 -0.177 0.000 2.607 322 S HA 0.058 4.531 4.470 0.005 0.000 0.224 322 S C 0.661 175.183 174.600 -0.129 0.000 0.969 322 S CA 0.240 58.371 58.200 -0.115 0.000 0.927 322 S CB -0.722 62.428 63.200 -0.083 0.000 0.772 322 S HN 0.054 nan 8.310 nan 0.000 0.533 323 K N 1.322 121.604 120.400 -0.196 0.000 2.375 323 K HA 0.359 4.682 4.320 0.005 0.000 0.249 323 K C -1.258 175.225 176.600 -0.195 0.000 0.942 323 K CA -0.838 55.345 56.287 -0.174 0.000 0.806 323 K CB 1.127 33.527 32.500 -0.167 0.000 1.227 323 K HN 0.158 nan 8.250 nan 0.000 0.430 324 D N 1.653 121.962 120.400 -0.152 0.000 2.423 324 D HA 0.006 4.649 4.640 0.005 0.000 0.238 324 D C -0.198 175.972 176.300 -0.217 0.000 1.142 324 D CA 0.054 53.960 54.000 -0.157 0.000 0.884 324 D CB 0.807 41.528 40.800 -0.132 0.000 1.199 324 D HN 0.070 nan 8.370 nan 0.000 0.438 325 L N 2.351 123.434 121.223 -0.234 0.000 2.334 325 L HA 0.418 4.761 4.340 0.005 0.000 0.277 325 L C -0.305 176.328 176.870 -0.395 0.000 1.075 325 L CA -0.242 54.399 54.840 -0.332 0.000 0.804 325 L CB 0.990 42.845 42.059 -0.340 0.000 1.174 325 L HN 0.277 nan 8.230 nan 0.000 0.438 326 I N 3.287 123.523 120.570 -0.556 0.000 2.608 326 I HA 0.681 4.854 4.170 0.005 0.000 0.295 326 I C -0.637 175.022 176.117 -0.764 0.000 1.049 326 I CA -0.781 60.105 61.300 -0.690 0.000 1.063 326 I CB 2.046 39.499 38.000 -0.913 0.000 1.248 326 I HN 0.669 nan 8.210 nan 0.000 0.424 327 A N 5.107 127.514 122.820 -0.689 0.000 2.353 327 A HA 0.635 4.958 4.320 0.005 0.000 0.299 327 A C -0.859 176.498 177.584 -0.380 0.000 1.089 327 A CA -0.513 51.164 52.037 -0.600 0.000 0.736 327 A CB 1.084 19.496 19.000 -0.981 0.000 1.195 327 A HN 0.734 nan 8.150 nan 0.000 0.447 328 E N 1.731 121.861 120.200 -0.115 0.000 2.179 328 E HA 0.620 4.973 4.350 0.005 0.000 0.275 328 E C -1.102 175.555 176.600 0.094 0.000 0.945 328 E CA -0.430 55.987 56.400 0.027 0.000 0.792 328 E CB 1.925 31.712 29.700 0.144 0.000 1.125 328 E HN 0.640 nan 8.360 nan 0.000 0.397 329 I N 2.351 123.000 120.570 0.130 0.000 2.608 329 I HA 0.253 4.426 4.170 0.005 0.000 0.295 329 I C -0.795 175.466 176.117 0.241 0.000 1.049 329 I CA -0.886 60.546 61.300 0.219 0.000 1.063 329 I CB 1.980 40.115 38.000 0.225 0.000 1.248 329 I HN 0.331 nan 8.210 nan 0.000 0.424 330 Q N 4.200 124.164 119.800 0.274 0.000 2.353 330 Q HA 0.390 4.733 4.340 0.005 0.000 0.268 330 Q C -0.794 175.285 176.000 0.131 0.000 1.045 330 Q CA -0.807 55.109 55.803 0.189 0.000 0.811 330 Q CB 2.598 31.420 28.738 0.140 0.000 1.305 330 Q HN 0.346 nan 8.270 nan 0.000 0.447 331 K N 1.899 122.252 120.400 -0.077 0.000 2.276 331 K HA 0.125 4.448 4.320 0.005 0.000 0.285 331 K C -0.048 176.317 176.600 -0.391 0.000 1.062 331 K CA -0.074 55.859 56.287 -0.591 0.000 0.918 331 K CB 0.684 32.824 32.500 -0.601 0.000 1.055 331 K HN 0.547 nan 8.250 nan 0.000 0.477 332 Q N 2.510 122.044 119.800 -0.443 0.000 2.319 332 Q HA 0.139 4.482 4.340 0.005 0.000 0.209 332 Q C 0.542 176.394 176.000 -0.245 0.000 0.884 332 Q CA 0.530 56.192 55.803 -0.236 0.000 0.938 332 Q CB 0.955 29.615 28.738 -0.130 0.000 1.098 332 Q HN 1.025 nan 8.270 nan 0.000 0.517 333 G N 1.331 109.911 108.800 -0.367 0.000 2.795 333 G HA2 -0.274 3.689 3.960 0.005 0.000 0.664 333 G HA3 -0.274 3.689 3.960 0.005 0.000 0.664 333 G C -0.189 174.610 174.900 -0.169 0.000 1.381 333 G CA -0.056 44.901 45.100 -0.239 0.000 0.853 333 G HN 0.153 nan 8.290 nan 0.000 0.545 334 Q N -1.713 118.029 119.800 -0.097 0.000 2.406 334 Q HA -0.118 4.225 4.340 0.005 0.000 0.236 334 Q C 2.314 178.298 176.000 -0.027 0.000 0.799 334 Q CA 3.500 59.273 55.803 -0.050 0.000 1.286 334 Q CB -1.549 27.161 28.738 -0.047 0.000 1.615 334 Q HN 2.870 nan 8.270 nan 0.000 0.621 335 G N -2.185 106.596 108.800 -0.033 0.000 2.194 335 G HA2 -0.312 3.651 3.960 0.005 0.000 0.236 335 G HA3 -0.312 3.651 3.960 0.005 0.000 0.236 335 G C -0.064 174.892 174.900 0.094 0.000 0.987 335 G CA 0.196 45.345 45.100 0.082 0.000 0.635 335 G HN 0.303 nan 8.290 nan 0.000 0.520 336 Q N -0.707 119.042 119.800 -0.086 0.000 2.340 336 Q HA 0.651 4.994 4.340 0.005 0.000 0.249 336 Q C -0.579 175.268 176.000 -0.254 0.000 0.957 336 Q CA 0.255 56.037 55.803 -0.036 0.000 0.882 336 Q CB 0.600 29.312 28.738 -0.043 0.000 1.235 336 Q HN 0.459 nan 8.270 nan 0.000 0.439 337 W N 0.064 121.465 121.300 0.169 0.000 3.259 337 W HA 0.457 5.120 4.660 0.005 0.000 0.331 337 W C -0.674 175.994 176.519 0.250 0.000 1.144 337 W CA -0.719 56.757 57.345 0.218 0.000 1.227 337 W CB 1.196 30.839 29.460 0.304 0.000 1.371 337 W HN 0.581 nan 8.180 nan 0.000 0.491 338 T N -0.371 114.420 114.554 0.395 0.000 2.942 338 T HA 0.880 5.233 4.350 0.005 0.000 0.289 338 T C -1.097 173.806 174.700 0.338 0.000 1.044 338 T CA -0.680 61.603 62.100 0.305 0.000 1.023 338 T CB 2.189 71.152 68.868 0.158 0.000 1.123 338 T HN 0.556 nan 8.240 nan 0.000 0.512 339 Y N -1.302 119.006 120.300 0.013 0.000 2.689 339 Y HA 0.776 5.329 4.550 0.005 0.000 0.333 339 Y C -1.925 173.903 175.900 -0.119 0.000 1.208 339 Y CA -1.483 56.592 58.100 -0.043 0.000 1.055 339 Y CB 1.247 39.704 38.460 -0.006 0.000 1.304 339 Y HN 0.669 nan 8.280 nan 0.000 0.455 340 Q N 1.684 121.491 119.800 0.012 0.000 2.268 340 Q HA 0.587 4.930 4.340 0.005 0.000 0.266 340 Q C -1.934 174.125 176.000 0.099 0.000 1.006 340 Q CA -0.480 55.310 55.803 -0.020 0.000 0.824 340 Q CB 2.885 31.595 28.738 -0.047 0.000 1.306 340 Q HN 0.662 nan 8.270 nan 0.000 0.424 341 I N 3.495 124.110 120.570 0.075 0.000 2.359 341 I HA 0.590 4.763 4.170 0.005 0.000 0.294 341 I C -0.779 175.333 176.117 -0.009 0.000 0.987 341 I CA -0.587 60.662 61.300 -0.084 0.000 1.225 341 I CB 0.496 38.450 38.000 -0.077 0.000 1.366 341 I HN 0.600 nan 8.210 nan 0.000 0.466 342 Y N 2.763 122.969 120.300 -0.156 0.000 2.689 342 Y HA 0.563 5.116 4.550 0.005 0.000 0.333 342 Y C -0.166 175.636 175.900 -0.165 0.000 1.208 342 Y CA -0.923 57.100 58.100 -0.130 0.000 1.055 342 Y CB 0.949 39.351 38.460 -0.096 0.000 1.304 342 Y HN 0.499 nan 8.280 nan 0.000 0.455 343 Q N -0.079 119.763 119.800 0.070 0.000 2.477 343 Q HA 0.296 4.639 4.340 0.005 0.000 0.252 343 Q C -0.732 175.339 176.000 0.118 0.000 0.869 343 Q CA 0.211 55.987 55.803 -0.043 0.000 0.969 343 Q CB 1.325 29.994 28.738 -0.115 0.000 1.144 343 Q HN 0.730 nan 8.270 nan 0.000 0.577 344 E N 2.075 122.383 120.200 0.181 0.000 2.210 344 E HA 0.263 4.616 4.350 0.005 0.000 0.266 344 E C -2.615 173.967 176.600 -0.031 0.000 0.883 344 E CA -2.477 53.973 56.400 0.083 0.000 0.761 344 E CB 2.016 31.714 29.700 -0.003 0.000 1.156 344 E HN -0.047 nan 8.360 nan 0.000 0.412 345 P HA -0.121 nan 4.420 nan 0.000 0.260 345 P C -0.224 176.771 177.300 -0.508 0.000 1.172 345 P CA 0.932 63.591 63.100 -0.735 0.000 0.760 345 P CB 0.040 31.361 31.700 -0.632 0.000 0.773 346 F N 0.050 119.742 119.950 -0.429 0.000 2.411 346 F HA -0.192 4.338 4.527 0.005 0.000 0.393 346 F C 0.711 176.388 175.800 -0.204 0.000 0.576 346 F CA 0.618 58.445 58.000 -0.288 0.000 1.609 346 F CB -1.381 37.425 39.000 -0.324 0.000 2.186 346 F HN 0.327 nan 8.300 nan 0.000 0.274 347 K N 1.499 121.883 120.400 -0.027 0.000 2.682 347 K HA 0.251 4.574 4.320 0.005 0.000 0.189 347 K C -0.483 176.158 176.600 0.069 0.000 1.062 347 K CA -0.487 55.801 56.287 0.001 0.000 0.997 347 K CB 0.350 32.833 32.500 -0.028 0.000 1.405 347 K HN 0.016 nan 8.250 nan 0.000 0.588 348 N N 2.207 120.968 118.700 0.102 0.000 2.475 348 N HA 0.027 4.770 4.740 0.005 0.000 0.267 348 N C 0.929 176.537 175.510 0.164 0.000 1.169 348 N CA 0.117 53.267 53.050 0.166 0.000 0.947 348 N CB 0.970 39.561 38.487 0.173 0.000 1.061 348 N HN 0.314 nan 8.380 nan 0.000 0.466 349 L N 0.984 122.312 121.223 0.175 0.000 2.395 349 L HA 0.090 4.433 4.340 0.005 0.000 0.218 349 L C 1.001 178.051 176.870 0.299 0.000 1.130 349 L CA 0.796 55.782 54.840 0.244 0.000 0.826 349 L CB -0.064 42.134 42.059 0.231 0.000 0.941 349 L HN 0.540 nan 8.230 nan 0.000 0.451 350 K N -0.417 120.122 120.400 0.232 0.000 2.675 350 K HA 0.305 4.628 4.320 0.005 0.000 0.280 350 K C -1.386 175.255 176.600 0.069 0.000 0.993 350 K CA -0.335 56.072 56.287 0.199 0.000 0.863 350 K CB 1.719 34.404 32.500 0.309 0.000 1.438 350 K HN -0.084 nan 8.250 nan 0.000 0.389 351 T N -0.784 113.741 114.554 -0.049 0.000 2.868 351 T HA 0.883 5.236 4.350 0.005 0.000 0.306 351 T C -0.327 174.070 174.700 -0.504 0.000 1.224 351 T CA -0.258 61.670 62.100 -0.285 0.000 1.012 351 T CB 1.971 70.785 68.868 -0.089 0.000 1.221 351 T HN 0.840 nan 8.240 nan 0.000 0.499 352 G N 0.376 108.599 108.800 -0.960 0.000 2.506 352 G HA2 0.583 4.546 3.960 0.005 0.000 0.292 352 G HA3 0.583 4.546 3.960 0.005 0.000 0.292 352 G C -2.027 172.686 174.900 -0.311 0.000 1.425 352 G CA -0.966 43.721 45.100 -0.687 0.000 0.788 352 G HN 0.841 nan 8.290 nan 0.000 0.490 353 K N -1.223 119.237 120.400 0.099 0.000 2.295 353 K HA 0.763 5.086 4.320 0.005 0.000 0.239 353 K C -1.938 174.928 176.600 0.443 0.000 0.991 353 K CA -1.051 55.394 56.287 0.264 0.000 0.845 353 K CB 2.211 34.803 32.500 0.154 0.000 1.197 353 K HN 0.646 nan 8.250 nan 0.000 0.441 354 Y N 0.510 120.980 120.300 0.283 0.000 2.399 354 Y HA 0.518 5.070 4.550 0.005 0.000 0.327 354 Y C -1.938 174.110 175.900 0.246 0.000 1.111 354 Y CA -0.613 57.627 58.100 0.233 0.000 1.047 354 Y CB 1.620 40.194 38.460 0.190 0.000 1.259 354 Y HN 0.628 nan 8.280 nan 0.000 0.434 355 A N 7.124 129.714 122.820 -0.382 0.000 2.276 355 A HA 0.625 4.947 4.320 0.005 0.000 0.316 355 A C -0.296 176.905 177.584 -0.638 0.000 1.229 355 A CA -0.820 51.029 52.037 -0.313 0.000 0.851 355 A CB 0.407 19.327 19.000 -0.134 0.000 1.165 355 A HN 0.973 nan 8.150 nan 0.000 0.513 356 R N 1.967 122.266 120.500 -0.335 0.000 2.655 356 R HA 0.056 4.399 4.340 0.005 0.000 0.266 356 R C -0.283 175.900 176.300 -0.194 0.000 0.981 356 R CA 0.195 56.167 56.100 -0.214 0.000 1.098 356 R CB 0.017 30.344 30.300 0.046 0.000 0.928 356 R HN 0.459 nan 8.270 nan 0.000 0.425 357 M N 3.081 122.625 119.600 -0.092 0.000 2.217 357 M HA 0.101 4.584 4.480 0.005 0.000 0.354 357 M C -0.055 176.207 176.300 -0.063 0.000 1.225 357 M CA -0.503 54.766 55.300 -0.052 0.000 1.137 357 M CB 1.058 33.658 32.600 -0.001 0.000 1.576 357 M HN 0.605 nan 8.290 nan 0.000 0.461 358 R N 3.268 123.744 120.500 -0.041 0.000 2.513 358 R HA 0.254 4.597 4.340 0.005 0.000 0.333 358 R C 0.567 176.811 176.300 -0.094 0.000 0.925 358 R CA 0.850 56.934 56.100 -0.026 0.000 1.072 358 R CB -1.606 28.698 30.300 0.006 0.000 0.914 358 R HN 1.006 nan 8.270 nan 0.000 0.408 359 G N 1.274 109.925 108.800 -0.248 0.000 2.229 359 G HA2 -0.236 3.727 3.960 0.005 0.000 0.189 359 G HA3 -0.236 3.727 3.960 0.005 0.000 0.189 359 G C 0.491 174.913 174.900 -0.796 0.000 1.000 359 G CA -0.008 44.741 45.100 -0.584 0.000 0.663 359 G HN 0.854 nan 8.290 nan 0.000 0.493 360 A N 1.207 123.736 122.820 -0.486 0.000 2.423 360 A HA 0.459 4.782 4.320 0.005 0.000 0.246 360 A C 1.503 178.973 177.584 -0.189 0.000 1.278 360 A CA 0.945 52.803 52.037 -0.298 0.000 0.903 360 A CB -0.925 17.976 19.000 -0.164 0.000 0.997 360 A HN 0.933 nan 8.150 nan 0.000 0.510 361 H N -1.194 117.875 119.070 -0.002 0.000 2.545 361 H HA -0.143 4.416 4.556 0.005 0.000 0.294 361 H C 1.387 176.717 175.328 0.004 0.000 1.077 361 H CA 1.394 57.446 56.048 0.006 0.000 1.197 361 H CB -0.400 29.363 29.762 0.001 0.000 1.347 361 H HN 0.511 nan 8.280 nan 0.000 0.594 362 T N -1.304 113.338 114.554 0.146 0.000 2.986 362 T HA 0.005 4.358 4.350 0.005 0.000 0.264 362 T C 0.208 174.922 174.700 0.023 0.000 0.964 362 T CA 0.003 62.157 62.100 0.091 0.000 0.895 362 T CB 0.189 69.119 68.868 0.102 0.000 1.163 362 T HN 0.411 nan 8.240 nan 0.000 0.517 363 N N 0.603 119.293 118.700 -0.017 0.000 2.352 363 N HA 0.354 5.097 4.740 0.005 0.000 0.291 363 N C -0.194 175.306 175.510 -0.017 0.000 1.040 363 N CA -0.482 52.534 53.050 -0.056 0.000 0.864 363 N CB 1.890 40.284 38.487 -0.156 0.000 1.440 363 N HN -0.213 nan 8.380 nan 0.000 0.483 364 D N 2.008 122.453 120.400 0.075 0.000 2.097 364 D HA -0.111 4.532 4.640 0.005 0.000 0.195 364 D C 1.691 178.056 176.300 0.108 0.000 0.989 364 D CA 1.317 55.457 54.000 0.233 0.000 0.827 364 D CB -0.112 40.884 40.800 0.327 0.000 0.966 364 D HN 0.420 nan 8.370 nan 0.000 0.456 365 V N 1.439 121.381 119.914 0.047 0.000 2.324 365 V HA -0.246 3.877 4.120 0.005 0.000 0.250 365 V C 2.446 178.458 176.094 -0.137 0.000 1.060 365 V CA 1.435 63.773 62.300 0.063 0.000 1.042 365 V CB -0.515 31.374 31.823 0.110 0.000 0.650 365 V HN 0.127 nan 8.190 nan 0.000 0.450 366 K N 0.333 120.455 120.400 -0.464 0.000 1.987 366 K HA -0.248 4.075 4.320 0.005 0.000 0.216 366 K C 2.302 178.735 176.600 -0.278 0.000 1.051 366 K CA 2.167 58.033 56.287 -0.701 0.000 0.942 366 K CB -0.595 31.504 32.500 -0.668 0.000 0.722 366 K HN 0.633 nan 8.250 nan 0.000 0.444 367 Q N 0.464 120.155 119.800 -0.181 0.000 2.029 367 Q HA -0.191 4.152 4.340 0.005 0.000 0.209 367 Q C 2.182 177.953 176.000 -0.381 0.000 0.999 367 Q CA 1.712 57.426 55.803 -0.147 0.000 0.857 367 Q CB -0.337 28.397 28.738 -0.006 0.000 0.926 367 Q HN 0.290 nan 8.270 nan 0.000 0.415 368 L N 1.019 121.924 121.223 -0.530 0.000 2.051 368 L HA -0.243 4.100 4.340 0.005 0.000 0.214 368 L C 2.605 179.350 176.870 -0.207 0.000 1.076 368 L CA 2.454 56.931 54.840 -0.605 0.000 0.758 368 L CB -1.086 40.787 42.059 -0.310 0.000 0.890 368 L HN 0.570 nan 8.230 nan 0.000 0.433 369 T N -3.471 111.127 114.554 0.073 0.000 2.708 369 T HA -0.214 4.139 4.350 0.005 0.000 0.266 369 T C 1.593 176.320 174.700 0.044 0.000 1.037 369 T CA 1.288 63.553 62.100 0.276 0.000 1.146 369 T CB -0.451 68.642 68.868 0.374 0.000 0.865 369 T HN 0.443 nan 8.240 nan 0.000 0.435 370 E N 1.863 122.017 120.200 -0.077 0.000 2.049 370 E HA -0.117 4.236 4.350 0.005 0.000 0.198 370 E C 2.741 179.134 176.600 -0.344 0.000 1.007 370 E CA 1.194 57.509 56.400 -0.141 0.000 0.809 370 E CB -0.551 29.124 29.700 -0.041 0.000 0.749 370 E HN 0.676 nan 8.360 nan 0.000 0.450 371 A N 1.244 123.683 122.820 -0.634 0.000 1.873 371 A HA -0.224 4.099 4.320 0.005 0.000 0.218 371 A C 2.598 179.898 177.584 -0.473 0.000 1.193 371 A CA 1.916 53.385 52.037 -0.945 0.000 0.629 371 A CB -1.074 17.325 19.000 -1.002 0.000 0.826 371 A HN 0.150 nan 8.150 nan 0.000 0.447 372 V N -0.237 119.509 119.914 -0.281 0.000 2.380 372 V HA -0.369 3.754 4.120 0.005 0.000 0.251 372 V C 2.639 178.710 176.094 -0.039 0.000 1.063 372 V CA 2.463 64.651 62.300 -0.187 0.000 1.055 372 V CB -0.983 30.672 31.823 -0.280 0.000 0.657 372 V HN 0.657 nan 8.190 nan 0.000 0.455 373 Q N -0.582 119.185 119.800 -0.056 0.000 1.990 373 Q HA -0.151 4.192 4.340 0.005 0.000 0.200 373 Q C 2.525 178.553 176.000 0.045 0.000 0.980 373 Q CA 1.242 57.066 55.803 0.036 0.000 0.832 373 Q CB -0.217 28.408 28.738 -0.188 0.000 0.897 373 Q HN 0.435 nan 8.270 nan 0.000 0.427 374 K N 0.665 120.998 120.400 -0.110 0.000 2.059 374 K HA -0.204 4.119 4.320 0.005 0.000 0.212 374 K C 2.038 178.509 176.600 -0.215 0.000 1.050 374 K CA 1.420 57.615 56.287 -0.153 0.000 0.927 374 K CB -0.559 31.798 32.500 -0.239 0.000 0.714 374 K HN 0.286 nan 8.250 nan 0.000 0.447 375 I N 0.901 121.314 120.570 -0.261 0.000 2.179 375 I HA -0.263 3.910 4.170 0.005 0.000 0.242 375 I C 2.219 178.287 176.117 -0.082 0.000 1.088 375 I CA 1.450 62.593 61.300 -0.261 0.000 1.357 375 I CB -0.573 37.240 38.000 -0.312 0.000 1.051 375 I HN 0.159 nan 8.210 nan 0.000 0.409 376 T N -0.107 114.486 114.554 0.065 0.000 2.720 376 T HA -0.177 4.175 4.350 0.005 0.000 0.268 376 T C 1.887 176.478 174.700 -0.182 0.000 1.037 376 T CA 1.982 64.066 62.100 -0.028 0.000 1.144 376 T CB -0.500 68.282 68.868 -0.144 0.000 0.864 376 T HN 0.378 nan 8.240 nan 0.000 0.444 377 T N 2.463 116.969 114.554 -0.079 0.000 2.622 377 T HA -0.144 4.209 4.350 0.005 0.000 0.266 377 T C 1.966 176.625 174.700 -0.068 0.000 1.047 377 T CA 1.504 63.600 62.100 -0.007 0.000 1.159 377 T CB -0.406 68.539 68.868 0.127 0.000 0.863 377 T HN 0.583 nan 8.240 nan 0.000 0.422 378 E N 1.273 121.365 120.200 -0.179 0.000 2.097 378 E HA -0.140 4.212 4.350 0.005 0.000 0.196 378 E C 2.608 179.208 176.600 -0.000 0.000 1.000 378 E CA 1.495 57.762 56.400 -0.223 0.000 0.804 378 E CB -0.337 28.916 29.700 -0.744 0.000 0.740 378 E HN 0.396 nan 8.360 nan 0.000 0.454 379 S N 1.327 117.042 115.700 0.026 0.000 2.359 379 S HA -0.210 4.263 4.470 0.005 0.000 0.223 379 S C 2.113 176.724 174.600 0.018 0.000 1.039 379 S CA 1.194 59.524 58.200 0.216 0.000 1.042 379 S CB -0.393 62.843 63.200 0.059 0.000 0.915 379 S HN 0.198 nan 8.310 nan 0.000 0.439 380 I N 1.152 121.598 120.570 -0.207 0.000 2.069 380 I HA -0.213 3.960 4.170 0.005 0.000 0.237 380 I C 2.352 178.275 176.117 -0.324 0.000 1.053 380 I CA 1.198 62.265 61.300 -0.388 0.000 1.311 380 I CB -0.791 36.908 38.000 -0.500 0.000 1.030 380 I HN 0.137 nan 8.210 nan 0.000 0.398 381 V N 1.306 121.065 119.914 -0.258 0.000 2.233 381 V HA -0.356 3.767 4.120 0.005 0.000 0.252 381 V C 2.249 178.231 176.094 -0.187 0.000 1.063 381 V CA 2.392 64.583 62.300 -0.182 0.000 1.032 381 V CB -0.490 31.340 31.823 0.012 0.000 0.645 381 V HN 0.320 nan 8.190 nan 0.000 0.446 382 I N -1.598 118.788 120.570 -0.307 0.000 2.094 382 I HA -0.225 3.948 4.170 0.005 0.000 0.234 382 I C 1.976 177.670 176.117 -0.706 0.000 1.063 382 I CA 1.915 62.807 61.300 -0.679 0.000 1.328 382 I CB -0.338 36.850 38.000 -1.353 0.000 1.058 382 I HN 0.397 nan 8.210 nan 0.000 0.400 383 W N 0.805 121.845 121.300 -0.433 0.000 3.132 383 W HA 0.383 5.046 4.660 0.005 0.000 0.364 383 W C 0.996 176.979 176.519 -0.893 0.000 1.129 383 W CA 0.155 57.096 57.345 -0.674 0.000 1.815 383 W CB -0.548 28.455 29.460 -0.761 0.000 1.099 383 W HN 0.305 nan 8.180 nan 0.000 0.605 384 G N 3.141 111.405 108.800 -0.893 0.000 2.395 384 G HA2 -0.319 3.644 3.960 0.005 0.000 0.292 384 G HA3 -0.319 3.644 3.960 0.005 0.000 0.292 384 G C -0.072 174.632 174.900 -0.327 0.000 0.953 384 G CA 1.106 45.832 45.100 -0.624 0.000 1.207 384 G HN 0.299 nan 8.290 nan 0.000 0.503 385 K N -0.208 120.007 120.400 -0.308 0.000 2.592 385 K HA 0.431 4.754 4.320 0.005 0.000 0.259 385 K C 0.156 176.647 176.600 -0.183 0.000 0.937 385 K CA -0.174 56.009 56.287 -0.173 0.000 0.874 385 K CB 0.833 33.325 32.500 -0.014 0.000 1.339 385 K HN 0.410 nan 8.250 nan 0.000 0.425 386 T N 1.565 116.024 114.554 -0.157 0.000 2.889 386 T HA 0.509 4.861 4.350 0.005 0.000 0.291 386 T C -2.141 172.515 174.700 -0.073 0.000 0.995 386 T CA -1.306 60.724 62.100 -0.117 0.000 1.092 386 T CB 1.064 69.901 68.868 -0.052 0.000 0.954 386 T HN 0.335 nan 8.240 nan 0.000 0.506 387 P HA 0.307 nan 4.420 nan 0.000 0.281 387 P C -0.717 176.509 177.300 -0.123 0.000 1.249 387 P CA -0.800 62.157 63.100 -0.239 0.000 0.810 387 P CB 0.893 32.301 31.700 -0.488 0.000 1.008 388 K N 2.566 122.852 120.400 -0.190 0.000 2.234 388 K HA 0.310 4.633 4.320 0.005 0.000 0.282 388 K C -0.923 175.604 176.600 -0.122 0.000 1.039 388 K CA -0.493 55.760 56.287 -0.058 0.000 0.928 388 K CB -0.085 32.345 32.500 -0.117 0.000 1.039 388 K HN 0.317 nan 8.250 nan 0.000 0.470 389 F N 2.366 122.255 119.950 -0.102 0.000 2.422 389 F HA 0.366 4.895 4.527 0.005 0.000 0.333 389 F C 0.709 176.399 175.800 -0.185 0.000 1.095 389 F CA -0.521 57.399 58.000 -0.132 0.000 1.038 389 F CB 1.287 40.214 39.000 -0.121 0.000 1.156 389 F HN 0.226 nan 8.300 nan 0.000 0.483 390 K N 3.996 124.390 120.400 -0.009 0.000 2.389 390 K HA 0.516 4.839 4.320 0.005 0.000 0.261 390 K C -1.324 175.241 176.600 -0.059 0.000 1.014 390 K CA -0.305 55.944 56.287 -0.063 0.000 0.920 390 K CB 0.914 33.397 32.500 -0.028 0.000 1.149 390 K HN 0.494 nan 8.250 nan 0.000 0.444 391 L N 5.243 126.355 121.223 -0.185 0.000 2.282 391 L HA 0.397 4.740 4.340 0.005 0.000 0.288 391 L C -1.863 175.012 176.870 0.008 0.000 1.033 391 L CA -2.076 52.658 54.840 -0.177 0.000 0.807 391 L CB 1.265 42.998 42.059 -0.545 0.000 1.209 391 L HN 0.404 nan 8.230 nan 0.000 0.423 392 P HA 0.214 nan 4.420 nan 0.000 0.230 392 P C -0.591 176.814 177.300 0.174 0.000 1.791 392 P CA 0.370 63.557 63.100 0.145 0.000 1.020 392 P CB 0.436 32.246 31.700 0.182 0.000 1.977 393 I N -0.477 120.203 120.570 0.183 0.000 2.771 393 I HA 0.152 4.325 4.170 0.005 0.000 0.291 393 I C -0.903 175.309 176.117 0.158 0.000 1.527 393 I CA -0.887 60.529 61.300 0.194 0.000 1.024 393 I CB 2.833 40.969 38.000 0.226 0.000 1.388 393 I HN -0.063 nan 8.210 nan 0.000 0.447 394 Q N 6.075 125.920 119.800 0.075 0.000 2.300 394 Q HA 0.014 4.357 4.340 0.005 0.000 0.280 394 Q C 1.026 176.852 176.000 -0.290 0.000 1.033 394 Q CA 0.369 56.141 55.803 -0.053 0.000 0.903 394 Q CB 1.202 29.940 28.738 0.000 0.000 1.195 394 Q HN 0.651 nan 8.270 nan 0.000 0.386 395 K N 3.530 123.503 120.400 -0.712 0.000 2.077 395 K HA -0.312 4.011 4.320 0.005 0.000 0.213 395 K C 0.957 177.291 176.600 -0.444 0.000 1.051 395 K CA 2.278 57.847 56.287 -1.196 0.000 0.929 395 K CB 0.150 32.106 32.500 -0.907 0.000 0.715 395 K HN 0.616 nan 8.250 nan 0.000 0.451 396 E N 0.224 120.281 120.200 -0.239 0.000 2.033 396 E HA -0.168 4.185 4.350 0.005 0.000 0.199 396 E C 2.069 178.616 176.600 -0.088 0.000 1.011 396 E CA 2.362 58.681 56.400 -0.135 0.000 0.815 396 E CB -0.730 28.918 29.700 -0.086 0.000 0.755 396 E HN 0.428 nan 8.360 nan 0.000 0.451 397 T N 0.526 115.091 114.554 0.018 0.000 2.665 397 T HA -0.226 4.127 4.350 0.005 0.000 0.268 397 T C 1.409 176.264 174.700 0.258 0.000 1.035 397 T CA 1.419 63.641 62.100 0.203 0.000 1.151 397 T CB -0.564 68.478 68.868 0.290 0.000 0.862 397 T HN 0.391 nan 8.240 nan 0.000 0.438 398 W N 2.357 123.652 121.300 -0.008 0.000 2.333 398 W HA -0.153 4.509 4.660 0.004 0.000 0.316 398 W C 2.002 178.582 176.519 0.102 0.000 1.215 398 W CA 1.450 58.811 57.345 0.027 0.000 1.278 398 W CB -0.107 29.317 29.460 -0.059 0.000 1.154 398 W HN 0.358 nan 8.180 nan 0.000 0.486 399 E N -0.457 119.763 120.200 0.033 0.000 2.204 399 E HA -0.172 4.181 4.350 0.005 0.000 0.195 399 E C 1.878 178.314 176.600 -0.274 0.000 0.990 399 E CA 1.834 58.198 56.400 -0.060 0.000 0.821 399 E CB -0.677 28.967 29.700 -0.092 0.000 0.750 399 E HN 0.274 nan 8.360 nan 0.000 0.477 400 T N -0.355 113.988 114.554 -0.350 0.000 2.942 400 T HA -0.059 4.294 4.350 0.005 0.000 0.265 400 T C 0.990 175.240 174.700 -0.750 0.000 1.062 400 T CA 0.705 62.394 62.100 -0.685 0.000 1.139 400 T CB 0.031 68.187 68.868 -1.186 0.000 0.883 400 T HN 0.330 nan 8.240 nan 0.000 0.468 401 W N 0.031 121.200 121.300 -0.217 0.000 2.534 401 W HA 0.281 4.943 4.660 0.004 0.000 0.339 401 W C 1.582 177.901 176.519 -0.332 0.000 0.961 401 W CA -1.116 56.093 57.345 -0.225 0.000 1.545 401 W CB -0.413 29.058 29.460 0.018 0.000 1.104 401 W HN 0.381 nan 8.180 nan 0.000 0.538 402 W N 1.944 122.920 121.300 -0.541 0.000 2.342 402 W HA -0.215 4.447 4.660 0.004 0.000 0.297 402 W C 1.518 177.813 176.519 -0.373 0.000 1.213 402 W CA 2.283 59.139 57.345 -0.816 0.000 1.251 402 W CB -1.753 26.526 29.460 -1.969 0.000 1.136 402 W HN -0.186 nan 8.180 nan 0.000 0.526 403 T N -0.673 113.113 114.554 -1.279 0.000 2.788 403 T HA -0.210 4.143 4.350 0.005 0.000 0.268 403 T C 1.482 175.967 174.700 -0.360 0.000 1.044 403 T CA 1.495 62.995 62.100 -1.000 0.000 1.139 403 T CB -0.662 67.537 68.868 -1.115 0.000 0.867 403 T HN -0.022 nan 8.240 nan 0.000 0.454 404 E N 1.127 121.044 120.200 -0.473 0.000 2.331 404 E HA -0.088 4.265 4.350 0.005 0.000 0.199 404 E C 0.422 176.573 176.600 -0.749 0.000 1.008 404 E CA 1.019 57.044 56.400 -0.626 0.000 0.843 404 E CB -0.217 28.930 29.700 -0.922 0.000 0.761 404 E HN 0.888 nan 8.360 nan 0.000 0.507 405 Y N -2.856 117.493 120.300 0.082 0.000 2.717 405 Y HA 0.182 4.735 4.550 0.004 0.000 0.250 405 Y C 0.591 176.604 175.900 0.188 0.000 1.149 405 Y CA -0.931 57.229 58.100 0.100 0.000 1.211 405 Y CB -0.094 38.404 38.460 0.062 0.000 1.289 405 Y HN -0.016 nan 8.280 nan 0.000 0.552 406 W N 3.052 124.423 121.300 0.117 0.000 2.237 406 W HA 0.348 5.011 4.660 0.004 0.000 0.335 406 W C -0.298 176.281 176.519 0.100 0.000 1.230 406 W CA 0.236 57.686 57.345 0.175 0.000 1.253 406 W CB 1.184 30.821 29.460 0.294 0.000 1.129 406 W HN 0.144 nan 8.180 nan 0.000 0.590 407 Q N 2.825 122.380 119.800 -0.408 0.000 2.040 407 Q HA 0.265 4.608 4.340 0.005 0.000 0.240 407 Q C -0.583 175.082 176.000 -0.558 0.000 0.844 407 Q CA -0.240 55.373 55.803 -0.317 0.000 1.003 407 Q CB 1.002 29.617 28.738 -0.205 0.000 1.281 407 Q HN 0.356 nan 8.270 nan 0.000 0.402 408 A N -0.236 122.029 122.820 -0.925 0.000 2.384 408 A HA 0.585 4.908 4.320 0.005 0.000 0.312 408 A C 0.955 178.244 177.584 -0.493 0.000 1.113 408 A CA -0.297 51.123 52.037 -1.028 0.000 0.779 408 A CB 0.949 18.640 19.000 -2.182 0.000 1.307 408 A HN 0.216 nan 8.150 nan 0.000 0.436 409 T N -1.669 112.547 114.554 -0.563 0.000 3.067 409 T HA 0.068 4.421 4.350 0.005 0.000 0.261 409 T C 0.521 175.261 174.700 0.067 0.000 1.110 409 T CA 0.459 62.469 62.100 -0.149 0.000 1.113 409 T CB -0.392 68.433 68.868 -0.070 0.000 0.917 409 T HN 0.680 nan 8.240 nan 0.000 0.499 410 W N 0.442 122.002 121.300 0.434 0.000 2.578 410 W HA 0.759 5.421 4.660 0.005 0.000 0.364 410 W C -1.081 175.836 176.519 0.663 0.000 1.144 410 W CA -1.821 55.795 57.345 0.453 0.000 1.242 410 W CB 0.761 30.462 29.460 0.401 0.000 1.382 410 W HN -0.112 nan 8.180 nan 0.000 0.625 411 I N 3.118 124.199 120.570 0.851 0.000 2.500 411 I HA 0.202 4.375 4.170 0.005 0.000 0.286 411 I C -2.050 174.276 176.117 0.348 0.000 1.063 411 I CA -2.137 59.496 61.300 0.555 0.000 1.062 411 I CB 2.186 40.307 38.000 0.202 0.000 1.223 411 I HN -0.022 nan 8.210 nan 0.000 0.435 412 P HA 0.260 nan 4.420 nan 0.000 0.279 412 P C -0.774 176.442 177.300 -0.139 0.000 1.276 412 P CA -0.422 62.795 63.100 0.196 0.000 0.801 412 P CB 1.109 33.023 31.700 0.358 0.000 1.127 413 E N -0.106 120.044 120.200 -0.083 0.000 2.349 413 E HA 0.345 4.698 4.350 0.005 0.000 0.265 413 E C -0.499 176.030 176.600 -0.119 0.000 1.064 413 E CA 0.216 56.450 56.400 -0.278 0.000 0.886 413 E CB 0.561 30.174 29.700 -0.144 0.000 1.036 413 E HN 0.508 nan 8.360 nan 0.000 0.413 414 W N 0.006 121.189 121.300 -0.195 0.000 3.066 414 W HA 0.491 5.155 4.660 0.006 0.000 0.330 414 W C -1.110 175.102 176.519 -0.512 0.000 1.253 414 W CA -0.941 56.187 57.345 -0.361 0.000 1.187 414 W CB 0.140 29.245 29.460 -0.592 0.000 1.434 414 W HN 0.481 nan 8.180 nan 0.000 0.572 415 E N 0.472 120.482 120.200 -0.317 0.000 2.429 415 E HA 0.761 5.114 4.350 0.005 0.000 0.276 415 E C -1.800 174.378 176.600 -0.705 0.000 0.953 415 E CA -1.126 55.023 56.400 -0.418 0.000 0.787 415 E CB 2.537 32.161 29.700 -0.127 0.000 1.307 415 E HN 0.268 nan 8.360 nan 0.000 0.458 416 F N 0.679 120.641 119.950 0.020 0.000 2.458 416 F HA 0.552 5.083 4.527 0.006 0.000 0.336 416 F C 0.271 176.077 175.800 0.010 0.000 1.114 416 F CA -0.816 57.173 58.000 -0.019 0.000 0.987 416 F CB 1.933 40.919 39.000 -0.022 0.000 1.130 416 F HN 0.488 nan 8.300 nan 0.000 0.458 417 V N -0.302 119.701 119.914 0.148 0.000 3.139 417 V HA 0.700 4.823 4.120 0.005 0.000 0.310 417 V C -1.223 174.934 176.094 0.104 0.000 1.260 417 V CA -1.014 61.351 62.300 0.108 0.000 1.064 417 V CB 2.338 34.204 31.823 0.072 0.000 1.160 417 V HN 0.635 nan 8.190 nan 0.000 0.470 418 N N 0.626 119.377 118.700 0.085 0.000 2.776 418 N HA 0.368 5.111 4.740 0.005 0.000 0.245 418 N C -0.543 175.010 175.510 0.072 0.000 1.121 418 N CA -0.318 52.777 53.050 0.076 0.000 0.852 418 N CB 0.875 39.402 38.487 0.066 0.000 1.142 418 N HN 0.815 nan 8.380 nan 0.000 0.514 419 T N 2.808 117.407 114.554 0.075 0.000 2.596 419 T HA -0.008 4.345 4.350 0.005 0.000 0.252 419 T C -2.056 172.682 174.700 0.063 0.000 1.033 419 T CA -0.037 62.108 62.100 0.075 0.000 1.215 419 T CB -0.253 68.657 68.868 0.071 0.000 1.011 419 T HN 0.219 nan 8.240 nan 0.000 0.498 420 P HA 0.141 nan 4.420 nan 0.000 0.268 420 P C -1.759 175.559 177.300 0.029 0.000 1.204 420 P CA -1.341 61.798 63.100 0.065 0.000 0.768 420 P CB 0.352 32.116 31.700 0.106 0.000 0.842 421 P HA -0.131 nan 4.420 nan 0.000 0.218 421 P C 1.282 178.534 177.300 -0.080 0.000 1.148 421 P CA 1.194 64.282 63.100 -0.021 0.000 0.822 421 P CB 0.013 31.706 31.700 -0.011 0.000 0.784 422 L N -1.098 120.046 121.223 -0.131 0.000 2.007 422 L HA -0.126 4.217 4.340 0.005 0.000 0.205 422 L C 2.203 178.714 176.870 -0.599 0.000 1.073 422 L CA 1.262 55.882 54.840 -0.367 0.000 0.744 422 L CB -1.179 40.615 42.059 -0.441 0.000 0.898 422 L HN -0.194 nan 8.230 nan 0.000 0.435 423 V N 0.014 119.659 119.914 -0.448 0.000 2.764 423 V HA -0.309 3.814 4.120 0.005 0.000 0.261 423 V C 2.479 178.576 176.094 0.005 0.000 1.108 423 V CA 1.558 63.708 62.300 -0.251 0.000 1.129 423 V CB -0.851 31.126 31.823 0.256 0.000 0.701 423 V HN 0.407 nan 8.190 nan 0.000 0.495 424 K N -0.129 120.244 120.400 -0.045 0.000 2.137 424 K HA 0.005 4.328 4.320 0.005 0.000 0.202 424 K C 1.924 178.510 176.600 -0.023 0.000 1.052 424 K CA 0.852 57.154 56.287 0.026 0.000 0.961 424 K CB -0.053 32.449 32.500 0.003 0.000 0.741 424 K HN 0.346 nan 8.250 nan 0.000 0.452 425 L N 0.214 121.378 121.223 -0.098 0.000 2.179 425 L HA -0.123 4.219 4.340 0.005 0.000 0.208 425 L C 2.268 179.082 176.870 -0.094 0.000 1.096 425 L CA 1.101 55.892 54.840 -0.082 0.000 0.779 425 L CB -1.632 40.381 42.059 -0.076 0.000 0.922 425 L HN 0.364 nan 8.230 nan 0.000 0.443 426 W N 0.599 121.652 121.300 -0.411 0.000 2.322 426 W HA -0.319 4.344 4.660 0.004 0.000 0.326 426 W C 2.356 178.656 176.519 -0.364 0.000 1.224 426 W CA 1.572 58.623 57.345 -0.489 0.000 1.257 426 W CB -0.595 28.275 29.460 -0.984 0.000 1.174 426 W HN 0.122 nan 8.180 nan 0.000 0.460 427 Y N 1.232 121.458 120.300 -0.123 0.000 2.569 427 Y HA -0.193 4.360 4.550 0.005 0.000 0.293 427 Y C 2.603 178.403 175.900 -0.166 0.000 1.144 427 Y CA 1.704 59.703 58.100 -0.168 0.000 1.321 427 Y CB -1.236 37.247 38.460 0.038 0.000 0.982 427 Y HN 0.233 nan 8.280 nan 0.000 0.558 428 Q N -0.264 119.500 119.800 -0.060 0.000 2.439 428 Q HA -0.127 4.216 4.340 0.005 0.000 0.211 428 Q C 0.155 176.088 176.000 -0.113 0.000 0.978 428 Q CA 0.256 56.024 55.803 -0.058 0.000 0.897 428 Q CB 0.005 28.703 28.738 -0.068 0.000 0.956 428 Q HN 0.257 nan 8.270 nan 0.000 0.483 429 L N 0.000 121.084 121.223 -0.231 0.000 2.949 429 L HA 0.000 4.343 4.340 0.005 0.000 0.249 429 L CA 0.000 54.682 54.840 -0.264 0.000 0.813 429 L CB 0.000 41.752 42.059 -0.511 0.000 0.961 429 L HN 0.000 nan 8.230 nan 0.000 0.502