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 3m8q_1_B DATA FIRST_RESID 5 DATA SEQUENCE IETVPVKLKP GMDGPKVKQW PLTEEKIKAL VEICTEMEKE GKISKIGPEN DATA SEQUENCE PYNTPVFAIK XXXSTKWRKL VDFRELNKRT QDFWEVQLGI PHPAGLKKKK DATA SEQUENCE SVTVLDVGDA YFSVPLDEDF RKYTAFTIPS INNETPGIRY QYNVLPQGWK DATA SEQUENCE GSPAIFQSSM TKILEPFRKQ NPDIVIYQYM DDLYVGSDLE IGQHRTKIEE DATA SEQUENCE LRQHLLRWGL XXXXXXXXXX XXXXWMGYEL HPDKWTVQPI VLPEKDSWTV DATA SEQUENCE NDIQKLVGKL NWASQIYPGI KVRQLCKLXX XTKALTEVIP LTEEAELELA DATA SEQUENCE ENREILKEPV HGVYYDPSKD LIAEIQKQGQ GQWTYQIYQE PFKNLKTGKY DATA SEQUENCE AXXXXXXTND VKQLTEAVQK ITTESIVIWG KTPKFKLPIQ KETWETWWTE DATA SEQUENCE YWQATWIPEW EFVNTPPLVK LWYQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.171 176.117 0.090 0.000 1.063 5 I CA 0.000 61.356 61.300 0.093 0.000 1.566 5 I CB 0.000 38.071 38.000 0.118 0.000 1.214 6 E N 3.834 124.086 120.200 0.087 0.000 2.336 6 E HA 0.737 5.086 4.350 -0.002 0.000 0.267 6 E C -0.591 176.067 176.600 0.097 0.000 0.906 6 E CA -0.768 55.683 56.400 0.085 0.000 0.781 6 E CB 1.265 31.007 29.700 0.070 0.000 1.261 6 E HN 0.506 nan 8.360 nan 0.000 0.436 7 T N -0.771 113.844 114.554 0.100 0.000 2.926 7 T HA 0.337 4.685 4.350 -0.002 0.000 0.307 7 T C 0.205 174.972 174.700 0.112 0.000 1.059 7 T CA -0.815 61.353 62.100 0.114 0.000 1.122 7 T CB 0.534 69.470 68.868 0.112 0.000 0.972 7 T HN 0.326 nan 8.240 nan 0.000 0.545 8 V N 6.017 126.011 119.914 0.134 0.000 2.407 8 V HA 0.372 4.490 4.120 -0.002 0.000 0.278 8 V C -1.789 174.402 176.094 0.162 0.000 1.037 8 V CA -1.908 60.485 62.300 0.155 0.000 0.900 8 V CB 0.964 32.905 31.823 0.197 0.000 0.983 8 V HN 0.882 nan 8.190 nan 0.000 0.459 9 P HA 0.181 nan 4.420 nan 0.000 0.271 9 P C -0.765 176.630 177.300 0.158 0.000 1.226 9 P CA 0.085 63.267 63.100 0.138 0.000 0.765 9 P CB 1.002 32.777 31.700 0.124 0.000 0.835 10 V N 4.690 124.593 119.914 -0.018 0.000 2.483 10 V HA 0.419 4.538 4.120 -0.002 0.000 0.295 10 V C 0.406 176.472 176.094 -0.047 0.000 1.035 10 V CA -0.483 61.612 62.300 -0.341 0.000 0.896 10 V CB 1.475 32.704 31.823 -0.991 0.000 0.986 10 V HN 0.447 nan 8.190 nan 0.000 0.447 11 K N 3.615 124.024 120.400 0.015 0.000 2.378 11 K HA 0.591 4.910 4.320 -0.002 0.000 0.252 11 K C 0.172 176.823 176.600 0.085 0.000 0.931 11 K CA -0.720 55.630 56.287 0.106 0.000 0.794 11 K CB 2.712 35.287 32.500 0.126 0.000 1.181 11 K HN 0.424 nan 8.250 nan 0.000 0.425 12 L N 1.305 122.564 121.223 0.061 0.000 2.307 12 L HA 0.160 4.499 4.340 -0.002 0.000 0.211 12 L C 0.264 177.141 176.870 0.012 0.000 1.099 12 L CA 0.762 55.605 54.840 0.005 0.000 0.816 12 L CB 0.057 42.035 42.059 -0.137 0.000 0.952 12 L HN 0.712 nan 8.230 nan 0.000 0.455 13 K N -2.269 118.147 120.400 0.027 0.000 9.889 13 K HA -0.058 4.261 4.320 -0.002 0.000 1.115 13 K C -2.202 174.416 176.600 0.030 0.000 0.911 13 K CA -0.358 55.943 56.287 0.024 0.000 0.787 13 K CB -0.539 31.965 32.500 0.008 0.000 1.475 13 K HN -0.330 nan 8.250 nan 0.000 0.628 14 P HA -0.108 nan 4.420 nan 0.000 0.218 14 P C 0.612 177.933 177.300 0.035 0.000 1.148 14 P CA 1.591 64.712 63.100 0.034 0.000 0.822 14 P CB 0.200 31.916 31.700 0.027 0.000 0.784 15 G N -1.405 107.411 108.800 0.027 0.000 2.890 15 G HA2 0.541 4.499 3.960 -0.002 0.000 0.189 15 G HA3 0.541 4.499 3.960 -0.002 0.000 0.189 15 G C -0.460 174.451 174.900 0.019 0.000 1.342 15 G CA -0.919 44.197 45.100 0.028 0.000 1.026 15 G HN 0.133 nan 8.290 nan 0.000 0.579 16 M N 0.247 119.858 119.600 0.019 0.000 4.037 16 M HA -0.147 4.331 4.480 -0.002 0.000 0.157 16 M C -0.979 175.314 176.300 -0.011 0.000 1.531 16 M CA -0.100 55.204 55.300 0.008 0.000 1.094 16 M CB -0.614 31.984 32.600 -0.004 0.000 1.345 16 M HN 0.641 nan 8.290 nan 0.000 0.203 17 D N 2.870 123.288 120.400 0.030 0.000 2.377 17 D HA 0.586 5.225 4.640 -0.002 0.000 0.245 17 D C 0.836 177.123 176.300 -0.022 0.000 1.196 17 D CA 0.963 55.005 54.000 0.070 0.000 0.962 17 D CB 0.944 41.856 40.800 0.187 0.000 1.127 17 D HN 0.631 nan 8.370 nan 0.000 0.471 18 G N 0.311 109.064 108.800 -0.079 0.000 2.683 18 G HA2 0.289 4.248 3.960 -0.002 0.000 0.260 18 G HA3 0.289 4.248 3.960 -0.002 0.000 0.260 18 G C -2.250 172.706 174.900 0.093 0.000 1.238 18 G CA -0.770 44.149 45.100 -0.301 0.000 0.934 18 G HN 0.453 nan 8.290 nan 0.000 0.534 19 P HA 0.277 nan 4.420 nan 0.000 0.280 19 P C -0.987 176.476 177.300 0.272 0.000 1.244 19 P CA -0.139 63.068 63.100 0.179 0.000 0.784 19 P CB 1.139 32.929 31.700 0.150 0.000 0.913 20 K N 2.143 122.662 120.400 0.199 0.000 2.842 20 K HA 0.342 4.660 4.320 -0.002 0.000 0.176 20 K C -0.870 175.800 176.600 0.117 0.000 1.080 20 K CA -0.513 55.866 56.287 0.153 0.000 0.954 20 K CB 1.096 33.667 32.500 0.118 0.000 1.203 20 K HN 0.217 nan 8.250 nan 0.000 0.611 21 V N 1.777 121.763 119.914 0.120 0.000 2.427 21 V HA 0.255 4.374 4.120 -0.002 0.000 0.286 21 V C 0.315 176.471 176.094 0.105 0.000 1.034 21 V CA -1.060 61.310 62.300 0.116 0.000 0.893 21 V CB 1.355 33.252 31.823 0.123 0.000 0.982 21 V HN 0.419 nan 8.190 nan 0.000 0.452 22 K N 2.633 123.102 120.400 0.115 0.000 2.382 22 K HA 0.202 4.521 4.320 -0.002 0.000 0.275 22 K C -0.112 176.563 176.600 0.125 0.000 1.009 22 K CA -0.280 56.070 56.287 0.104 0.000 0.970 22 K CB 0.548 33.118 32.500 0.117 0.000 0.934 22 K HN 0.641 nan 8.250 nan 0.000 0.479 23 Q N 3.276 123.119 119.800 0.071 0.000 2.322 23 Q HA 0.036 4.375 4.340 -0.002 0.000 0.256 23 Q C -1.246 174.812 176.000 0.096 0.000 0.960 23 Q CA -0.393 55.436 55.803 0.044 0.000 0.934 23 Q CB 0.575 29.295 28.738 -0.029 0.000 1.200 23 Q HN 0.520 nan 8.270 nan 0.000 0.435 24 W N 6.941 128.267 121.300 0.043 0.000 2.210 24 W HA 0.230 4.889 4.660 -0.002 0.000 0.330 24 W C -2.261 174.278 176.519 0.033 0.000 1.334 24 W CA -1.818 55.593 57.345 0.111 0.000 1.227 24 W CB 0.631 30.272 29.460 0.302 0.000 1.178 24 W HN 0.578 nan 8.180 nan 0.000 0.560 25 P HA 0.006 nan 4.420 nan 0.000 0.262 25 P C -0.594 176.683 177.300 -0.039 0.000 1.182 25 P CA 0.688 63.641 63.100 -0.245 0.000 0.761 25 P CB 0.396 31.872 31.700 -0.373 0.000 0.795 26 L N 2.121 123.317 121.223 -0.045 0.000 2.334 26 L HA 0.479 4.817 4.340 -0.002 0.000 0.272 26 L C 1.191 178.013 176.870 -0.081 0.000 1.020 26 L CA -0.773 54.047 54.840 -0.034 0.000 0.812 26 L CB 1.422 43.442 42.059 -0.065 0.000 1.264 26 L HN 0.345 nan 8.230 nan 0.000 0.439 27 T N -3.026 111.470 114.554 -0.096 0.000 2.828 27 T HA 0.073 4.421 4.350 -0.002 0.000 0.290 27 T C 0.900 175.530 174.700 -0.116 0.000 1.019 27 T CA -0.402 61.636 62.100 -0.103 0.000 1.031 27 T CB 1.294 70.101 68.868 -0.101 0.000 1.001 27 T HN 0.778 nan 8.240 nan 0.000 0.531 28 E N 0.933 121.077 120.200 -0.094 0.000 2.049 28 E HA -0.299 4.049 4.350 -0.002 0.000 0.198 28 E C 2.015 178.535 176.600 -0.134 0.000 1.007 28 E CA 2.049 58.393 56.400 -0.094 0.000 0.809 28 E CB -0.259 29.404 29.700 -0.061 0.000 0.749 28 E HN 0.930 nan 8.360 nan 0.000 0.450 29 E N 0.459 120.578 120.200 -0.135 0.000 2.118 29 E HA -0.244 4.105 4.350 -0.002 0.000 0.195 29 E C 2.036 178.350 176.600 -0.476 0.000 0.992 29 E CA 1.370 57.647 56.400 -0.205 0.000 0.804 29 E CB -0.169 29.497 29.700 -0.057 0.000 0.741 29 E HN 0.189 nan 8.360 nan 0.000 0.458 30 K N 0.427 120.560 120.400 -0.446 0.000 2.103 30 K HA -0.002 4.316 4.320 -0.002 0.000 0.204 30 K C 2.181 178.548 176.600 -0.389 0.000 1.052 30 K CA 1.214 57.169 56.287 -0.553 0.000 0.945 30 K CB -0.095 32.203 32.500 -0.338 0.000 0.722 30 K HN 0.161 nan 8.250 nan 0.000 0.443 31 I N 1.415 121.834 120.570 -0.251 0.000 2.113 31 I HA -0.323 3.845 4.170 -0.002 0.000 0.238 31 I C 2.169 178.181 176.117 -0.174 0.000 1.070 31 I CA 1.465 62.662 61.300 -0.172 0.000 1.332 31 I CB -0.183 37.745 38.000 -0.121 0.000 1.044 31 I HN 0.095 nan 8.210 nan 0.000 0.402 32 K N 0.784 121.071 120.400 -0.187 0.000 2.044 32 K HA -0.237 4.082 4.320 -0.002 0.000 0.210 32 K C 2.234 178.717 176.600 -0.195 0.000 1.049 32 K CA 1.801 57.993 56.287 -0.159 0.000 0.927 32 K CB -0.401 32.015 32.500 -0.140 0.000 0.713 32 K HN 0.358 nan 8.250 nan 0.000 0.443 33 A N 1.277 123.881 122.820 -0.360 0.000 1.908 33 A HA -0.173 4.145 4.320 -0.002 0.000 0.218 33 A C 2.135 179.587 177.584 -0.219 0.000 1.181 33 A CA 1.438 53.228 52.037 -0.412 0.000 0.627 33 A CB -0.672 17.725 19.000 -1.006 0.000 0.818 33 A HN 0.190 nan 8.150 nan 0.000 0.445 34 L N -0.143 120.957 121.223 -0.205 0.000 2.056 34 L HA -0.151 4.187 4.340 -0.002 0.000 0.207 34 L C 2.737 179.576 176.870 -0.051 0.000 1.078 34 L CA 1.436 56.211 54.840 -0.108 0.000 0.749 34 L CB -0.682 41.320 42.059 -0.094 0.000 0.901 34 L HN 0.469 nan 8.230 nan 0.000 0.433 35 V N -2.512 117.377 119.914 -0.042 0.000 2.407 35 V HA -0.240 3.878 4.120 -0.002 0.000 0.248 35 V C 2.086 178.172 176.094 -0.012 0.000 1.055 35 V CA 1.676 63.976 62.300 0.001 0.000 1.049 35 V CB -0.520 31.306 31.823 0.004 0.000 0.662 35 V HN 0.450 nan 8.190 nan 0.000 0.455 36 E N 0.309 120.489 120.200 -0.033 0.000 2.031 36 E HA -0.150 4.198 4.350 -0.002 0.000 0.193 36 E C 2.186 178.772 176.600 -0.023 0.000 0.994 36 E CA 2.043 58.431 56.400 -0.020 0.000 0.800 36 E CB -0.277 29.416 29.700 -0.013 0.000 0.752 36 E HN 0.709 nan 8.360 nan 0.000 0.447 37 I N 0.570 121.122 120.570 -0.029 0.000 2.163 37 I HA -0.351 3.818 4.170 -0.002 0.000 0.243 37 I C 2.534 178.596 176.117 -0.092 0.000 1.085 37 I CA 0.889 62.168 61.300 -0.035 0.000 1.347 37 I CB -0.223 37.766 38.000 -0.018 0.000 1.044 37 I HN 0.259 nan 8.210 nan 0.000 0.408 38 C N -0.034 119.192 119.300 -0.124 0.000 2.435 38 C HA -0.114 4.345 4.460 -0.002 0.000 0.279 38 C C 2.983 177.843 174.990 -0.216 0.000 1.321 38 C CA 1.255 60.110 59.018 -0.273 0.000 1.752 38 C CB -1.108 26.413 27.740 -0.366 0.000 1.959 38 C HN 0.516 nan 8.230 nan 0.000 0.500 39 T N 0.638 115.152 114.554 -0.067 0.000 2.708 39 T HA -0.146 4.202 4.350 -0.002 0.000 0.266 39 T C 1.797 176.471 174.700 -0.045 0.000 1.037 39 T CA 1.279 63.370 62.100 -0.016 0.000 1.146 39 T CB -0.245 68.627 68.868 0.007 0.000 0.865 39 T HN 0.532 nan 8.240 nan 0.000 0.435 40 E N 0.940 121.108 120.200 -0.055 0.000 2.077 40 E HA -0.029 4.320 4.350 -0.002 0.000 0.193 40 E C 2.176 178.722 176.600 -0.089 0.000 0.989 40 E CA 1.034 57.403 56.400 -0.053 0.000 0.800 40 E CB -0.313 29.367 29.700 -0.034 0.000 0.746 40 E HN 0.542 nan 8.360 nan 0.000 0.452 41 M N 0.152 119.662 119.600 -0.150 0.000 2.229 41 M HA -0.129 4.350 4.480 -0.002 0.000 0.264 41 M C 2.278 178.462 176.300 -0.194 0.000 1.063 41 M CA 1.121 56.288 55.300 -0.220 0.000 1.114 41 M CB -0.130 32.278 32.600 -0.319 0.000 1.387 41 M HN 0.050 nan 8.290 nan 0.000 0.420 42 E N 0.965 121.068 120.200 -0.161 0.000 2.028 42 E HA -0.213 4.135 4.350 -0.002 0.000 0.191 42 E C 1.854 178.428 176.600 -0.044 0.000 0.988 42 E CA 1.404 57.759 56.400 -0.075 0.000 0.799 42 E CB 0.156 29.870 29.700 0.024 0.000 0.755 42 E HN 0.316 nan 8.360 nan 0.000 0.447 43 K N 0.459 120.837 120.400 -0.037 0.000 2.074 43 K HA -0.174 4.145 4.320 -0.002 0.000 0.209 43 K C 1.918 178.503 176.600 -0.025 0.000 1.048 43 K CA 1.874 58.147 56.287 -0.023 0.000 0.926 43 K CB -0.004 32.485 32.500 -0.018 0.000 0.713 43 K HN 0.193 nan 8.250 nan 0.000 0.444 44 E N -0.917 119.258 120.200 -0.042 0.000 2.511 44 E HA 0.009 4.358 4.350 -0.002 0.000 0.196 44 E C 0.698 177.279 176.600 -0.032 0.000 1.066 44 E CA 0.368 56.747 56.400 -0.034 0.000 0.871 44 E CB 0.287 29.959 29.700 -0.047 0.000 0.863 44 E HN 0.492 nan 8.360 nan 0.000 0.520 45 G N 1.791 110.566 108.800 -0.042 0.000 2.153 45 G HA2 -0.367 3.591 3.960 -0.002 0.000 0.252 45 G HA3 -0.367 3.591 3.960 -0.002 0.000 0.252 45 G C 0.792 175.668 174.900 -0.039 0.000 0.994 45 G CA 0.821 45.904 45.100 -0.028 0.000 0.698 45 G HN 0.266 nan 8.290 nan 0.000 0.521 46 K N -0.553 119.784 120.400 -0.105 0.000 2.116 46 K HA 0.263 4.581 4.320 -0.002 0.000 0.203 46 K C 1.458 177.957 176.600 -0.169 0.000 1.052 46 K CA 1.440 57.642 56.287 -0.142 0.000 0.952 46 K CB 0.080 32.374 32.500 -0.344 0.000 0.729 46 K HN 0.825 nan 8.250 nan 0.000 0.446 47 I N -3.261 117.168 120.570 -0.235 0.000 2.934 47 I HA 0.416 4.585 4.170 -0.002 0.000 0.306 47 I C -1.100 174.965 176.117 -0.087 0.000 1.110 47 I CA -0.984 60.159 61.300 -0.261 0.000 1.019 47 I CB 2.635 40.334 38.000 -0.501 0.000 1.227 47 I HN -0.308 nan 8.210 nan 0.000 0.434 48 S N 1.786 117.487 115.700 0.001 0.000 2.541 48 S HA 0.451 4.919 4.470 -0.002 0.000 0.280 48 S C -0.805 173.832 174.600 0.061 0.000 1.112 48 S CA -1.023 57.207 58.200 0.050 0.000 0.925 48 S CB 1.791 64.989 63.200 -0.003 0.000 1.067 48 S HN 0.517 nan 8.310 nan 0.000 0.479 49 K N 2.008 122.389 120.400 -0.032 0.000 2.448 49 K HA 0.253 4.572 4.320 -0.002 0.000 0.278 49 K C -0.082 176.393 176.600 -0.207 0.000 1.009 49 K CA 0.208 56.324 56.287 -0.285 0.000 0.995 49 K CB 0.073 32.389 32.500 -0.307 0.000 0.917 49 K HN 0.626 nan 8.250 nan 0.000 0.481 50 I N -1.480 118.938 120.570 -0.253 0.000 2.797 50 I HA 0.553 4.722 4.170 -0.002 0.000 0.307 50 I C 0.363 176.382 176.117 -0.164 0.000 1.033 50 I CA -1.002 60.193 61.300 -0.175 0.000 1.071 50 I CB 1.910 39.820 38.000 -0.150 0.000 1.255 50 I HN 0.484 nan 8.210 nan 0.000 0.445 51 G N 2.039 110.764 108.800 -0.124 0.000 2.535 51 G HA2 0.527 4.486 3.960 -0.002 0.000 0.303 51 G HA3 0.527 4.486 3.960 -0.002 0.000 0.303 51 G C -1.797 173.038 174.900 -0.107 0.000 1.237 51 G CA -1.296 43.738 45.100 -0.110 0.000 0.986 51 G HN 0.618 nan 8.290 nan 0.000 0.494 52 P HA -0.020 nan 4.420 nan 0.000 0.237 52 P C 1.251 178.491 177.300 -0.100 0.000 1.178 52 P CA 0.607 63.649 63.100 -0.097 0.000 0.766 52 P CB 0.297 31.946 31.700 -0.085 0.000 0.876 53 E N -0.037 120.108 120.200 -0.092 0.000 2.409 53 E HA -0.136 4.213 4.350 -0.002 0.000 0.198 53 E C 0.295 176.827 176.600 -0.113 0.000 1.024 53 E CA 0.570 56.915 56.400 -0.091 0.000 0.861 53 E CB -0.846 28.811 29.700 -0.072 0.000 0.788 53 E HN 0.124 nan 8.360 nan 0.000 0.521 54 N N 2.185 120.815 118.700 -0.117 0.000 2.500 54 N HA 0.111 4.849 4.740 -0.002 0.000 0.236 54 N C -1.865 173.527 175.510 -0.197 0.000 1.022 54 N CA -2.009 50.969 53.050 -0.121 0.000 0.935 54 N CB 1.443 39.893 38.487 -0.063 0.000 1.147 54 N HN -0.071 nan 8.380 nan 0.000 0.512 55 P HA 0.047 nan 4.420 nan 0.000 0.245 55 P C -0.325 176.758 177.300 -0.361 0.000 1.206 55 P CA 0.260 63.124 63.100 -0.393 0.000 0.781 55 P CB 0.072 31.494 31.700 -0.463 0.000 0.994 56 Y N 1.051 121.346 120.300 -0.009 0.000 2.314 56 Y HA 0.407 4.956 4.550 -0.002 0.000 0.334 56 Y C 1.027 176.942 175.900 0.025 0.000 1.266 56 Y CA -0.047 58.068 58.100 0.026 0.000 1.391 56 Y CB 0.088 38.578 38.460 0.050 0.000 1.306 56 Y HN -0.103 nan 8.280 nan 0.000 0.558 57 N N -0.834 118.002 118.700 0.225 0.000 2.431 57 N HA 0.409 5.148 4.740 -0.002 0.000 0.275 57 N C -1.885 173.713 175.510 0.146 0.000 1.091 57 N CA -0.461 52.680 53.050 0.151 0.000 0.922 57 N CB 1.617 40.158 38.487 0.089 0.000 1.666 57 N HN 0.551 nan 8.380 nan 0.000 0.484 58 T N 3.082 117.712 114.554 0.126 0.000 2.848 58 T HA 0.564 4.912 4.350 -0.002 0.000 0.285 58 T C -2.750 171.941 174.700 -0.015 0.000 0.995 58 T CA -1.051 61.077 62.100 0.045 0.000 0.970 58 T CB 1.916 70.773 68.868 -0.018 0.000 0.976 58 T HN 0.298 nan 8.240 nan 0.000 0.441 59 P HA 0.333 nan 4.420 nan 0.000 0.271 59 P C -0.837 176.255 177.300 -0.347 0.000 1.218 59 P CA -0.517 62.480 63.100 -0.170 0.000 0.780 59 P CB 0.504 32.169 31.700 -0.059 0.000 0.901 60 V N -0.465 119.119 119.914 -0.550 0.000 2.823 60 V HA 0.761 4.879 4.120 -0.002 0.000 0.312 60 V C -0.963 174.636 176.094 -0.825 0.000 1.072 60 V CA -0.804 61.176 62.300 -0.535 0.000 0.937 60 V CB 1.526 33.104 31.823 -0.408 0.000 1.013 60 V HN 0.302 nan 8.190 nan 0.000 0.430 61 F N 1.021 120.914 119.950 -0.094 0.000 2.629 61 F HA 0.907 5.433 4.527 -0.003 0.000 0.316 61 F C 0.261 175.997 175.800 -0.107 0.000 1.081 61 F CA -0.591 57.337 58.000 -0.120 0.000 0.954 61 F CB 2.302 41.188 39.000 -0.190 0.000 1.337 61 F HN 0.861 nan 8.300 nan 0.000 0.474 62 A N 2.250 125.118 122.820 0.080 0.000 2.304 62 A HA 0.858 5.176 4.320 -0.002 0.000 0.314 62 A C -0.750 176.988 177.584 0.256 0.000 1.187 62 A CA -0.512 51.580 52.037 0.092 0.000 0.810 62 A CB 0.393 19.306 19.000 -0.145 0.000 1.183 62 A HN 0.739 nan 8.150 nan 0.000 0.487 63 I N -0.943 119.807 120.570 0.300 0.000 3.237 63 I HA 0.702 4.871 4.170 -0.002 0.000 0.308 63 I C -0.190 176.035 176.117 0.179 0.000 1.093 63 I CA -1.212 60.227 61.300 0.232 0.000 1.001 63 I CB 1.385 39.467 38.000 0.137 0.000 1.245 63 I HN 0.281 nan 8.210 nan 0.000 0.485 69 T N 0.100 114.535 114.554 -0.198 0.000 3.026 69 T HA 0.392 4.741 4.350 -0.002 0.000 0.245 69 T C 0.141 174.647 174.700 -0.322 0.000 1.004 69 T CA 0.144 62.101 62.100 -0.238 0.000 1.069 69 T CB -0.191 68.595 68.868 -0.137 0.000 1.005 69 T HN 0.145 nan 8.240 nan 0.000 0.472 70 K N 1.292 121.561 120.400 -0.218 0.000 2.350 70 K HA 0.354 4.672 4.320 -0.002 0.000 0.279 70 K C -1.028 175.466 176.600 -0.178 0.000 1.027 70 K CA -0.334 55.868 56.287 -0.141 0.000 0.969 70 K CB 0.339 32.812 32.500 -0.046 0.000 0.954 70 K HN 0.371 nan 8.250 nan 0.000 0.474 71 W N 2.691 123.987 121.300 -0.006 0.000 2.272 71 W HA 0.268 4.927 4.660 -0.002 0.000 0.318 71 W C 0.733 177.253 176.519 0.002 0.000 1.255 71 W CA -0.407 56.934 57.345 -0.007 0.000 1.200 71 W CB 0.773 30.227 29.460 -0.010 0.000 1.170 71 W HN 0.231 nan 8.180 nan 0.000 0.549 72 R N 3.337 124.013 120.500 0.292 0.000 2.599 72 R HA 0.291 4.629 4.340 -0.002 0.000 0.295 72 R C -0.822 175.583 176.300 0.175 0.000 0.963 72 R CA -1.065 55.145 56.100 0.183 0.000 0.883 72 R CB 1.684 32.055 30.300 0.118 0.000 1.171 72 R HN 0.517 nan 8.270 nan 0.000 0.450 73 K N 3.609 124.086 120.400 0.129 0.000 2.276 73 K HA 0.188 4.506 4.320 -0.002 0.000 0.283 73 K C -1.097 175.561 176.600 0.096 0.000 1.044 73 K CA -0.384 55.947 56.287 0.075 0.000 0.944 73 K CB 0.658 33.172 32.500 0.022 0.000 1.012 73 K HN 0.326 nan 8.250 nan 0.000 0.472 74 L N 5.746 127.021 121.223 0.087 0.000 2.343 74 L HA 0.373 4.711 4.340 -0.002 0.000 0.278 74 L C -1.524 175.394 176.870 0.079 0.000 0.996 74 L CA -0.595 54.325 54.840 0.132 0.000 0.831 74 L CB 1.764 43.938 42.059 0.191 0.000 1.232 74 L HN 0.405 nan 8.230 nan 0.000 0.413 75 V N 3.332 123.248 119.914 0.005 0.000 2.427 75 V HA 0.332 4.451 4.120 -0.002 0.000 0.286 75 V C -0.337 175.675 176.094 -0.137 0.000 1.034 75 V CA -0.631 61.532 62.300 -0.227 0.000 0.893 75 V CB 1.496 32.993 31.823 -0.543 0.000 0.982 75 V HN 0.706 nan 8.190 nan 0.000 0.452 76 D N 3.387 123.731 120.400 -0.094 0.000 2.483 76 D HA 0.234 4.873 4.640 -0.002 0.000 0.220 76 D C 0.152 176.418 176.300 -0.056 0.000 1.173 76 D CA -0.293 53.736 54.000 0.049 0.000 0.964 76 D CB 0.161 41.120 40.800 0.265 0.000 1.046 76 D HN 0.375 nan 8.370 nan 0.000 0.517 77 F N 1.940 121.961 119.950 0.119 0.000 2.693 77 F HA 0.251 4.776 4.527 -0.002 0.000 0.303 77 F C 2.063 177.929 175.800 0.111 0.000 1.143 77 F CA -0.206 57.868 58.000 0.124 0.000 1.389 77 F CB 0.004 39.106 39.000 0.170 0.000 1.060 77 F HN 0.245 nan 8.300 nan 0.000 0.535 78 R N 0.073 120.686 120.500 0.189 0.000 2.096 78 R HA -0.179 4.159 4.340 -0.002 0.000 0.240 78 R C 2.033 178.416 176.300 0.139 0.000 1.139 78 R CA 1.499 57.661 56.100 0.103 0.000 0.952 78 R CB -0.192 30.085 30.300 -0.037 0.000 0.854 78 R HN 0.175 nan 8.270 nan 0.000 0.436 79 E N 0.644 120.931 120.200 0.146 0.000 2.072 79 E HA -0.155 4.193 4.350 -0.002 0.000 0.191 79 E C 1.965 178.677 176.600 0.187 0.000 0.985 79 E CA 0.794 57.281 56.400 0.145 0.000 0.801 79 E CB -0.235 29.540 29.700 0.125 0.000 0.750 79 E HN 0.117 nan 8.360 nan 0.000 0.452 80 L N 1.922 123.297 121.223 0.252 0.000 2.017 80 L HA -0.172 4.166 4.340 -0.002 0.000 0.208 80 L C 1.658 178.768 176.870 0.400 0.000 1.073 80 L CA 1.658 56.664 54.840 0.277 0.000 0.745 80 L CB -0.719 41.522 42.059 0.303 0.000 0.894 80 L HN 0.028 nan 8.230 nan 0.000 0.432 81 N N -0.026 118.932 118.700 0.431 0.000 2.094 81 N HA -0.233 4.506 4.740 -0.002 0.000 0.191 81 N C 1.857 177.715 175.510 0.579 0.000 1.023 81 N CA 1.528 54.843 53.050 0.442 0.000 0.857 81 N CB -0.276 38.280 38.487 0.114 0.000 1.013 81 N HN 0.392 nan 8.380 nan 0.000 0.426 82 K N 0.672 121.285 120.400 0.355 0.000 2.032 82 K HA 0.001 4.319 4.320 -0.002 0.000 0.209 82 K C 2.012 178.740 176.600 0.213 0.000 1.048 82 K CA 1.134 57.583 56.287 0.270 0.000 0.927 82 K CB -0.011 32.587 32.500 0.162 0.000 0.712 82 K HN 0.122 nan 8.250 nan 0.000 0.441 83 R N -0.521 120.094 120.500 0.191 0.000 2.280 83 R HA -0.010 4.329 4.340 -0.002 0.000 0.207 83 R C 0.998 177.376 176.300 0.131 0.000 1.043 83 R CA 1.143 57.310 56.100 0.112 0.000 1.006 83 R CB 0.247 30.574 30.300 0.045 0.000 0.885 83 R HN 0.107 nan 8.270 nan 0.000 0.467 84 T N -0.492 114.229 114.554 0.280 0.000 3.092 84 T HA 0.033 4.382 4.350 -0.002 0.000 0.258 84 T C 1.163 175.882 174.700 0.032 0.000 1.031 84 T CA -0.283 62.001 62.100 0.307 0.000 0.925 84 T CB 0.542 69.792 68.868 0.637 0.000 1.036 84 T HN 0.150 nan 8.240 nan 0.000 0.544 85 Q N 1.814 121.520 119.800 -0.156 0.000 2.156 85 Q HA -0.265 4.073 4.340 -0.002 0.000 0.211 85 Q C 1.858 177.373 176.000 -0.809 0.000 0.995 85 Q CA 2.288 57.591 55.803 -0.834 0.000 0.877 85 Q CB -0.181 28.311 28.738 -0.409 0.000 0.920 85 Q HN 0.553 nan 8.270 nan 0.000 0.416 86 D N -1.301 118.890 120.400 -0.348 0.000 2.123 86 D HA -0.194 4.444 4.640 -0.002 0.000 0.196 86 D C 1.417 177.598 176.300 -0.199 0.000 0.992 86 D CA 1.253 55.115 54.000 -0.232 0.000 0.833 86 D CB -0.143 40.599 40.800 -0.098 0.000 0.954 86 D HN 0.339 nan 8.370 nan 0.000 0.455 87 F N 0.829 120.615 119.950 -0.274 0.000 2.022 87 F HA -0.112 4.414 4.527 -0.002 0.000 0.293 87 F C 2.079 177.765 175.800 -0.190 0.000 1.142 87 F CA 2.007 59.900 58.000 -0.178 0.000 1.177 87 F CB -0.711 38.238 39.000 -0.085 0.000 0.982 87 F HN 0.219 nan 8.300 nan 0.000 0.473 88 W N 0.595 121.922 121.300 0.044 0.000 2.465 88 W HA -0.062 4.596 4.660 -0.003 0.000 0.268 88 W C 1.609 178.058 176.519 -0.116 0.000 1.242 88 W CA 1.145 58.417 57.345 -0.122 0.000 1.248 88 W CB -1.037 28.311 29.460 -0.187 0.000 1.118 88 W HN 0.311 nan 8.180 nan 0.000 0.587 89 E N 0.947 120.872 120.200 -0.459 0.000 2.110 89 E HA -0.136 4.213 4.350 -0.002 0.000 0.194 89 E C 2.428 178.908 176.600 -0.201 0.000 0.944 89 E CA 0.788 56.995 56.400 -0.322 0.000 0.899 89 E CB -0.209 29.085 29.700 -0.676 0.000 0.907 89 E HN -0.036 nan 8.360 nan 0.000 0.473 90 V N 0.782 120.546 119.914 -0.250 0.000 2.283 90 V HA -0.192 3.927 4.120 -0.002 0.000 0.243 90 V C 2.167 178.168 176.094 -0.155 0.000 1.039 90 V CA 2.298 64.499 62.300 -0.165 0.000 1.016 90 V CB -0.198 31.537 31.823 -0.146 0.000 0.650 90 V HN 0.366 nan 8.190 nan 0.000 0.449 91 Q N -0.999 118.679 119.800 -0.203 0.000 2.079 91 Q HA -0.048 4.291 4.340 -0.002 0.000 0.200 91 Q C 0.998 176.839 176.000 -0.264 0.000 0.974 91 Q CA 1.690 57.356 55.803 -0.228 0.000 0.840 91 Q CB 0.173 28.743 28.738 -0.280 0.000 0.898 91 Q HN 0.584 nan 8.270 nan 0.000 0.430 92 L N 0.224 121.264 121.223 -0.305 0.000 3.313 92 L HA 0.373 4.712 4.340 -0.002 0.000 0.320 92 L C -0.186 176.610 176.870 -0.123 0.000 1.304 92 L CA -0.095 54.586 54.840 -0.265 0.000 0.920 92 L CB 0.950 42.724 42.059 -0.474 0.000 1.357 92 L HN 0.064 nan 8.230 nan 0.000 0.602 93 G N 0.573 109.335 108.800 -0.063 0.000 2.305 93 G HA2 0.271 4.230 3.960 -0.002 0.000 0.243 93 G HA3 0.271 4.230 3.960 -0.002 0.000 0.243 93 G C 0.039 174.980 174.900 0.069 0.000 1.288 93 G CA -0.137 44.985 45.100 0.036 0.000 0.901 93 G HN 0.240 nan 8.290 nan 0.000 0.516 94 I N 4.892 125.540 120.570 0.130 0.000 2.322 94 I HA 0.174 4.343 4.170 -0.002 0.000 0.292 94 I C -1.441 174.830 176.117 0.258 0.000 1.060 94 I CA -1.577 59.821 61.300 0.163 0.000 1.309 94 I CB 1.283 39.369 38.000 0.143 0.000 1.415 94 I HN 0.354 nan 8.210 nan 0.000 0.492 95 P HA 0.031 nan 4.420 nan 0.000 0.271 95 P C -0.759 176.685 177.300 0.240 0.000 1.218 95 P CA -0.059 63.158 63.100 0.196 0.000 0.780 95 P CB 0.623 32.388 31.700 0.109 0.000 0.901 96 H N 3.980 123.068 119.070 0.030 0.000 2.562 96 H HA 0.286 4.841 4.556 -0.001 0.000 0.314 96 H C -2.090 173.102 175.328 -0.227 0.000 1.079 96 H CA -1.783 54.101 56.048 -0.274 0.000 1.349 96 H CB 0.921 30.504 29.762 -0.298 0.000 1.432 96 H HN 0.260 nan 8.280 nan 0.000 0.479 97 P HA 0.193 nan 4.420 nan 0.000 0.293 97 P C 0.240 177.176 177.300 -0.608 0.000 1.300 97 P CA -0.474 62.316 63.100 -0.517 0.000 0.792 97 P CB 1.413 32.918 31.700 -0.325 0.000 0.925 98 A N 3.461 126.116 122.820 -0.274 0.000 2.067 98 A HA -0.010 4.308 4.320 -0.002 0.000 0.219 98 A C 2.113 179.603 177.584 -0.156 0.000 1.158 98 A CA 1.727 53.673 52.037 -0.151 0.000 0.661 98 A CB -1.302 17.671 19.000 -0.046 0.000 0.801 98 A HN 0.628 nan 8.150 nan 0.000 0.452 99 G N -0.277 108.426 108.800 -0.163 0.000 2.421 99 G HA2 -0.080 3.879 3.960 -0.002 0.000 0.217 99 G HA3 -0.080 3.879 3.960 -0.002 0.000 0.217 99 G C 1.402 176.216 174.900 -0.143 0.000 1.143 99 G CA 0.956 45.981 45.100 -0.125 0.000 0.784 99 G HN 0.447 nan 8.290 nan 0.000 0.541 100 L N 1.664 122.767 121.223 -0.200 0.000 2.021 100 L HA -0.155 4.183 4.340 -0.002 0.000 0.215 100 L C 2.963 179.724 176.870 -0.181 0.000 1.074 100 L CA 2.746 57.482 54.840 -0.173 0.000 0.760 100 L CB -0.399 41.532 42.059 -0.214 0.000 0.889 100 L HN 0.476 nan 8.230 nan 0.000 0.433 101 K N -1.125 119.157 120.400 -0.197 0.000 2.283 101 K HA -0.155 4.163 4.320 -0.002 0.000 0.202 101 K C 1.706 178.175 176.600 -0.219 0.000 1.048 101 K CA 1.428 57.581 56.287 -0.225 0.000 0.948 101 K CB -0.352 32.037 32.500 -0.186 0.000 0.742 101 K HN 0.338 nan 8.250 nan 0.000 0.458 102 K N 0.854 121.158 120.400 -0.160 0.000 2.361 102 K HA 0.074 4.393 4.320 -0.002 0.000 0.196 102 K C 0.061 176.584 176.600 -0.127 0.000 1.039 102 K CA 0.193 56.405 56.287 -0.124 0.000 1.001 102 K CB 0.194 32.644 32.500 -0.085 0.000 0.795 102 K HN 0.036 nan 8.250 nan 0.000 0.495 103 K N 1.845 122.159 120.400 -0.144 0.000 2.355 103 K HA 0.006 4.324 4.320 -0.002 0.000 0.270 103 K C 0.886 177.392 176.600 -0.156 0.000 1.003 103 K CA 0.218 56.431 56.287 -0.125 0.000 0.957 103 K CB 1.068 33.510 32.500 -0.097 0.000 0.939 103 K HN -0.038 nan 8.250 nan 0.000 0.482 104 K N 0.758 121.089 120.400 -0.115 0.000 2.057 104 K HA -0.065 4.253 4.320 -0.002 0.000 0.207 104 K C -0.128 176.431 176.600 -0.068 0.000 1.049 104 K CA 1.115 57.355 56.287 -0.079 0.000 0.931 104 K CB 0.271 32.739 32.500 -0.055 0.000 0.714 104 K HN 0.423 nan 8.250 nan 0.000 0.440 105 S N 0.012 115.567 115.700 -0.242 0.000 2.571 105 S HA 0.400 4.869 4.470 -0.002 0.000 0.284 105 S C -1.379 172.982 174.600 -0.398 0.000 1.128 105 S CA -0.908 57.012 58.200 -0.467 0.000 0.970 105 S CB 2.462 65.206 63.200 -0.760 0.000 1.039 105 S HN -0.026 nan 8.310 nan 0.000 0.485 106 V N 3.089 122.842 119.914 -0.269 0.000 2.487 106 V HA 0.544 4.663 4.120 -0.002 0.000 0.298 106 V C -0.200 175.940 176.094 0.075 0.000 1.028 106 V CA -0.508 61.779 62.300 -0.021 0.000 0.860 106 V CB 1.935 33.763 31.823 0.008 0.000 0.991 106 V HN 0.913 nan 8.190 nan 0.000 0.427 107 T N 4.268 118.929 114.554 0.178 0.000 2.824 107 T HA 0.576 4.924 4.350 -0.002 0.000 0.280 107 T C -0.293 174.399 174.700 -0.013 0.000 0.995 107 T CA -0.441 61.722 62.100 0.105 0.000 1.009 107 T CB 1.676 70.621 68.868 0.128 0.000 0.955 107 T HN 0.363 nan 8.240 nan 0.000 0.452 108 V N 4.835 124.690 119.914 -0.099 0.000 2.370 108 V HA 0.506 4.624 4.120 -0.002 0.000 0.279 108 V C -0.313 175.648 176.094 -0.221 0.000 1.029 108 V CA -0.767 61.368 62.300 -0.275 0.000 0.870 108 V CB 0.676 32.340 31.823 -0.264 0.000 0.984 108 V HN 0.703 nan 8.190 nan 0.000 0.451 109 L N 3.450 124.531 121.223 -0.236 0.000 2.385 109 L HA 0.531 4.869 4.340 -0.002 0.000 0.273 109 L C -0.389 176.372 176.870 -0.181 0.000 0.990 109 L CA -0.588 54.142 54.840 -0.183 0.000 0.821 109 L CB 2.201 44.166 42.059 -0.157 0.000 1.279 109 L HN 0.590 nan 8.230 nan 0.000 0.412 110 D N 1.651 121.953 120.400 -0.163 0.000 2.383 110 D HA 0.275 4.914 4.640 -0.002 0.000 0.252 110 D C 0.528 176.712 176.300 -0.193 0.000 1.166 110 D CA -0.196 53.708 54.000 -0.160 0.000 0.879 110 D CB 1.300 42.015 40.800 -0.141 0.000 1.164 110 D HN 0.340 nan 8.370 nan 0.000 0.462 111 V N 1.367 121.133 119.914 -0.246 0.000 3.252 111 V HA 0.428 4.547 4.120 -0.002 0.000 0.320 111 V C 1.652 177.364 176.094 -0.638 0.000 1.459 111 V CA 0.246 62.329 62.300 -0.361 0.000 1.095 111 V CB 0.366 32.002 31.823 -0.311 0.000 0.997 111 V HN 0.575 nan 8.190 nan 0.000 0.469 112 G N 0.776 109.256 108.800 -0.533 0.000 2.479 112 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.220 112 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.220 112 G C 0.915 175.288 174.900 -0.878 0.000 1.115 112 G CA 1.230 45.937 45.100 -0.655 0.000 0.757 112 G HN 0.528 nan 8.290 nan 0.000 0.560 113 D N 0.699 120.687 120.400 -0.686 0.000 2.310 113 D HA 0.057 4.696 4.640 -0.002 0.000 0.212 113 D C 2.575 178.562 176.300 -0.521 0.000 0.965 113 D CA 0.845 54.477 54.000 -0.614 0.000 0.879 113 D CB -0.124 40.510 40.800 -0.277 0.000 0.921 113 D HN 0.351 nan 8.370 nan 0.000 0.510 114 A N -0.246 122.155 122.820 -0.699 0.000 2.014 114 A HA -0.122 4.197 4.320 -0.002 0.000 0.218 114 A C 1.722 178.945 177.584 -0.601 0.000 1.163 114 A CA 0.591 52.228 52.037 -0.666 0.000 0.652 114 A CB -0.783 17.594 19.000 -1.038 0.000 0.808 114 A HN 0.338 nan 8.150 nan 0.000 0.449 115 Y N -2.037 117.967 120.300 -0.493 0.000 2.439 115 Y HA -0.106 4.443 4.550 -0.003 0.000 0.292 115 Y C 1.788 177.764 175.900 0.127 0.000 1.130 115 Y CA 0.034 57.997 58.100 -0.229 0.000 1.254 115 Y CB -0.194 38.137 38.460 -0.215 0.000 1.000 115 Y HN 0.295 nan 8.280 nan 0.000 0.554 116 F N -0.451 119.574 119.950 0.125 0.000 2.502 116 F HA -0.120 4.406 4.527 -0.002 0.000 0.298 116 F C 2.140 178.025 175.800 0.141 0.000 1.111 116 F CA 0.391 58.479 58.000 0.147 0.000 1.445 116 F CB -0.893 38.173 39.000 0.109 0.000 1.081 116 F HN -0.093 nan 8.300 nan 0.000 0.558 117 S N -0.886 114.998 115.700 0.306 0.000 2.528 117 S HA 0.098 4.567 4.470 -0.002 0.000 0.219 117 S C 0.680 175.438 174.600 0.264 0.000 0.985 117 S CA 0.082 58.434 58.200 0.253 0.000 0.914 117 S CB 0.124 63.464 63.200 0.234 0.000 0.776 117 S HN -0.078 nan 8.310 nan 0.000 0.526 118 V N 4.764 124.861 119.914 0.305 0.000 2.398 118 V HA 0.355 4.474 4.120 -0.002 0.000 0.286 118 V C -2.325 173.925 176.094 0.260 0.000 1.026 118 V CA -2.324 60.154 62.300 0.297 0.000 0.868 118 V CB 1.276 33.328 31.823 0.381 0.000 0.982 118 V HN 0.094 nan 8.190 nan 0.000 0.443 119 P HA 0.265 nan 4.420 nan 0.000 0.274 119 P C -0.880 176.536 177.300 0.193 0.000 1.231 119 P CA -0.438 62.775 63.100 0.188 0.000 0.790 119 P CB 1.522 33.310 31.700 0.148 0.000 0.951 120 L N 2.067 123.405 121.223 0.190 0.000 2.307 120 L HA 0.394 4.733 4.340 -0.002 0.000 0.284 120 L C -0.076 176.889 176.870 0.159 0.000 1.023 120 L CA -0.613 54.340 54.840 0.189 0.000 0.810 120 L CB 0.676 42.862 42.059 0.213 0.000 1.231 120 L HN 0.238 nan 8.230 nan 0.000 0.423 121 D N 2.826 123.315 120.400 0.149 0.000 2.661 121 D HA -0.142 4.496 4.640 -0.002 0.000 0.244 121 D C 1.159 177.542 176.300 0.138 0.000 1.196 121 D CA 0.713 54.794 54.000 0.135 0.000 0.881 121 D CB 0.786 41.659 40.800 0.122 0.000 1.141 121 D HN 0.723 nan 8.370 nan 0.000 0.530 122 E N 2.772 123.030 120.200 0.097 0.000 2.136 122 E HA -0.263 4.086 4.350 -0.002 0.000 0.202 122 E C 0.965 177.589 176.600 0.040 0.000 1.019 122 E CA 2.007 58.444 56.400 0.062 0.000 0.819 122 E CB 0.106 29.836 29.700 0.050 0.000 0.739 122 E HN 0.598 nan 8.360 nan 0.000 0.458 123 D N -1.242 119.196 120.400 0.064 0.000 2.269 123 D HA -0.122 4.517 4.640 -0.002 0.000 0.208 123 D C 1.498 177.825 176.300 0.046 0.000 0.963 123 D CA 0.593 54.621 54.000 0.047 0.000 0.864 123 D CB -0.138 40.712 40.800 0.082 0.000 0.936 123 D HN 0.263 nan 8.370 nan 0.000 0.505 124 F N 1.694 121.617 119.950 -0.045 0.000 2.446 124 F HA 0.118 4.644 4.527 -0.002 0.000 0.292 124 F C 2.167 177.883 175.800 -0.140 0.000 1.096 124 F CA 0.166 58.143 58.000 -0.037 0.000 1.438 124 F CB 0.172 39.136 39.000 -0.060 0.000 1.107 124 F HN -0.305 nan 8.300 nan 0.000 0.546 125 R N 1.225 121.669 120.500 -0.094 0.000 2.159 125 R HA -0.305 4.034 4.340 -0.002 0.000 0.252 125 R C 2.190 178.345 176.300 -0.242 0.000 1.144 125 R CA 2.549 58.584 56.100 -0.107 0.000 0.961 125 R CB -0.850 29.445 30.300 -0.008 0.000 0.877 125 R HN 0.424 nan 8.270 nan 0.000 0.444 126 K N -0.312 119.870 120.400 -0.363 0.000 2.160 126 K HA -0.203 4.115 4.320 -0.002 0.000 0.206 126 K C 1.447 177.802 176.600 -0.408 0.000 1.047 126 K CA 1.907 57.979 56.287 -0.358 0.000 0.930 126 K CB -0.466 31.809 32.500 -0.376 0.000 0.720 126 K HN 0.240 nan 8.250 nan 0.000 0.450 127 Y N 2.327 122.283 120.300 -0.574 0.000 2.571 127 Y HA -0.044 4.505 4.550 -0.002 0.000 0.294 127 Y C 2.085 177.763 175.900 -0.370 0.000 1.141 127 Y CA 1.103 58.775 58.100 -0.712 0.000 1.308 127 Y CB -0.455 37.300 38.460 -1.174 0.000 1.002 127 Y HN 0.339 nan 8.280 nan 0.000 0.551 128 T N -2.609 111.887 114.554 -0.096 0.000 3.163 128 T HA 0.506 4.854 4.350 -0.002 0.000 0.252 128 T C 0.802 175.730 174.700 0.380 0.000 1.056 128 T CA -0.043 62.204 62.100 0.245 0.000 0.947 128 T CB -0.563 68.457 68.868 0.253 0.000 1.016 128 T HN 0.187 nan 8.240 nan 0.000 0.554 129 A N 1.889 124.830 122.820 0.202 0.000 2.520 129 A HA 0.546 4.864 4.320 -0.002 0.000 0.245 129 A C -0.056 177.664 177.584 0.227 0.000 1.072 129 A CA -0.470 51.649 52.037 0.137 0.000 0.761 129 A CB -0.559 18.493 19.000 0.087 0.000 1.004 129 A HN 0.783 nan 8.150 nan 0.000 0.499 130 F N -0.304 119.698 119.950 0.087 0.000 2.650 130 F HA 0.854 5.379 4.527 -0.002 0.000 0.320 130 F C -0.346 175.473 175.800 0.032 0.000 1.091 130 F CA -0.814 57.209 58.000 0.039 0.000 0.962 130 F CB 1.542 40.555 39.000 0.021 0.000 1.363 130 F HN 0.337 nan 8.300 nan 0.000 0.482 131 T N 2.303 116.998 114.554 0.236 0.000 2.881 131 T HA 0.560 4.909 4.350 -0.002 0.000 0.290 131 T C -0.673 174.113 174.700 0.143 0.000 1.000 131 T CA -0.378 61.779 62.100 0.094 0.000 0.978 131 T CB 1.562 70.437 68.868 0.012 0.000 0.997 131 T HN 0.587 nan 8.240 nan 0.000 0.443 132 I N 5.679 126.321 120.570 0.120 0.000 2.291 132 I HA 0.289 4.457 4.170 -0.002 0.000 0.290 132 I C -1.919 174.196 176.117 -0.003 0.000 1.050 132 I CA -2.142 59.204 61.300 0.077 0.000 1.245 132 I CB 1.021 39.092 38.000 0.119 0.000 1.405 132 I HN 0.339 nan 8.210 nan 0.000 0.478 133 P HA 0.180 nan 4.420 nan 0.000 0.276 133 P C -0.649 176.615 177.300 -0.059 0.000 1.261 133 P CA -0.460 62.608 63.100 -0.054 0.000 0.800 133 P CB 1.113 32.773 31.700 -0.067 0.000 1.066 134 S N -0.304 115.358 115.700 -0.063 0.000 2.578 134 S HA 0.533 5.001 4.470 -0.002 0.000 0.301 134 S C 0.146 174.707 174.600 -0.066 0.000 1.091 134 S CA -0.887 57.276 58.200 -0.062 0.000 1.032 134 S CB 0.210 63.376 63.200 -0.058 0.000 1.064 134 S HN 0.253 nan 8.310 nan 0.000 0.508 135 I N 2.817 123.349 120.570 -0.064 0.000 2.648 135 I HA 0.134 4.303 4.170 -0.002 0.000 0.284 135 I C 1.128 177.210 176.117 -0.059 0.000 1.153 135 I CA 0.275 61.536 61.300 -0.064 0.000 1.426 135 I CB -0.186 37.779 38.000 -0.059 0.000 1.381 135 I HN 0.969 nan 8.210 nan 0.000 0.571 136 N N 5.061 123.724 118.700 -0.062 0.000 2.714 136 N HA -0.280 4.459 4.740 -0.002 0.000 0.250 136 N C 0.020 175.497 175.510 -0.055 0.000 1.117 136 N CA 1.072 54.089 53.050 -0.056 0.000 0.719 136 N CB -1.023 37.437 38.487 -0.046 0.000 1.081 136 N HN 0.819 nan 8.380 nan 0.000 0.557 137 N N -1.143 117.521 118.700 -0.060 0.000 2.696 137 N HA -0.244 4.494 4.740 -0.002 0.000 0.249 137 N C 0.365 175.845 175.510 -0.051 0.000 1.090 137 N CA 1.333 54.349 53.050 -0.058 0.000 0.716 137 N CB -0.922 37.530 38.487 -0.058 0.000 1.020 137 N HN 0.721 nan 8.380 nan 0.000 0.548 138 E N -0.343 119.828 120.200 -0.049 0.000 2.150 138 E HA -0.072 4.276 4.350 -0.002 0.000 0.193 138 E C 0.883 177.456 176.600 -0.046 0.000 0.985 138 E CA 1.300 57.673 56.400 -0.044 0.000 0.814 138 E CB 0.169 29.845 29.700 -0.041 0.000 0.752 138 E HN 0.604 nan 8.360 nan 0.000 0.466 139 T N -2.514 112.010 114.554 -0.050 0.000 2.887 139 T HA 0.280 4.629 4.350 -0.002 0.000 0.288 139 T C -2.267 172.396 174.700 -0.061 0.000 1.021 139 T CA -2.042 60.026 62.100 -0.054 0.000 1.000 139 T CB 1.730 70.566 68.868 -0.053 0.000 1.034 139 T HN -0.309 nan 8.240 nan 0.000 0.467 140 P HA 0.077 nan 4.420 nan 0.000 0.218 140 P C 0.738 177.991 177.300 -0.079 0.000 1.152 140 P CA 1.978 65.034 63.100 -0.072 0.000 0.857 140 P CB -0.425 31.227 31.700 -0.079 0.000 0.787 141 G N -0.687 108.063 108.800 -0.084 0.000 3.444 141 G HA2 -0.105 3.854 3.960 -0.002 0.000 0.685 141 G HA3 -0.105 3.854 3.960 -0.002 0.000 0.685 141 G C -0.591 174.238 174.900 -0.119 0.000 1.145 141 G CA -0.919 44.131 45.100 -0.085 0.000 0.973 141 G HN 0.128 nan 8.290 nan 0.000 0.525 142 I N 3.316 123.813 120.570 -0.122 0.000 2.581 142 I HA 0.219 4.388 4.170 -0.002 0.000 0.285 142 I C 1.089 177.030 176.117 -0.293 0.000 1.129 142 I CA -0.019 61.148 61.300 -0.222 0.000 1.397 142 I CB 0.262 38.168 38.000 -0.157 0.000 1.399 142 I HN 0.246 nan 8.210 nan 0.000 0.537 143 R N 6.274 126.514 120.500 -0.433 0.000 2.346 143 R HA 0.603 4.941 4.340 -0.002 0.000 0.311 143 R C -1.151 174.748 176.300 -0.669 0.000 0.983 143 R CA -0.797 55.050 56.100 -0.421 0.000 0.880 143 R CB 1.586 31.718 30.300 -0.281 0.000 1.100 143 R HN 0.463 nan 8.270 nan 0.000 0.453 144 Y N -0.107 119.827 120.300 -0.610 0.000 2.644 144 Y HA 0.290 4.839 4.550 -0.002 0.000 0.338 144 Y C 0.084 175.609 175.900 -0.625 0.000 1.119 144 Y CA -0.871 56.818 58.100 -0.685 0.000 1.060 144 Y CB 2.044 39.895 38.460 -1.015 0.000 1.294 144 Y HN 0.471 nan 8.280 nan 0.000 0.472 145 Q N -0.408 119.289 119.800 -0.172 0.000 2.511 145 Q HA 0.532 4.871 4.340 -0.002 0.000 0.289 145 Q C -2.196 173.824 176.000 0.032 0.000 1.021 145 Q CA -1.074 54.722 55.803 -0.012 0.000 0.785 145 Q CB 2.207 30.940 28.738 -0.008 0.000 1.472 145 Q HN 0.637 nan 8.270 nan 0.000 0.411 146 Y N 1.130 121.508 120.300 0.130 0.000 2.301 146 Y HA 0.278 4.826 4.550 -0.002 0.000 0.325 146 Y C 0.844 176.795 175.900 0.084 0.000 1.203 146 Y CA 0.089 58.272 58.100 0.139 0.000 1.255 146 Y CB 1.199 39.778 38.460 0.198 0.000 1.232 146 Y HN 0.720 nan 8.280 nan 0.000 0.501 147 N N 0.561 119.388 118.700 0.212 0.000 2.348 147 N HA 0.060 4.799 4.740 -0.002 0.000 0.183 147 N C -0.314 175.321 175.510 0.209 0.000 1.094 147 N CA 0.467 53.610 53.050 0.155 0.000 0.885 147 N CB 0.762 39.299 38.487 0.084 0.000 1.065 147 N HN 0.379 nan 8.380 nan 0.000 0.472 148 V N -1.504 118.592 119.914 0.303 0.000 3.166 148 V HA 0.522 4.640 4.120 -0.002 0.000 0.317 148 V C 0.297 176.609 176.094 0.364 0.000 1.136 148 V CA -1.141 61.357 62.300 0.330 0.000 1.035 148 V CB 1.320 33.353 31.823 0.350 0.000 1.110 148 V HN -0.121 nan 8.190 nan 0.000 0.450 149 L N 3.377 124.800 121.223 0.333 0.000 2.534 149 L HA 0.298 4.636 4.340 -0.002 0.000 0.271 149 L C -2.065 174.941 176.870 0.227 0.000 1.178 149 L CA -1.039 53.958 54.840 0.262 0.000 0.907 149 L CB 0.340 42.518 42.059 0.199 0.000 1.164 149 L HN 0.561 nan 8.230 nan 0.000 0.482 150 P HA 0.153 nan 4.420 nan 0.000 0.284 150 P C -1.160 176.148 177.300 0.012 0.000 1.253 150 P CA -0.684 62.248 63.100 -0.281 0.000 0.800 150 P CB 0.840 32.015 31.700 -0.875 0.000 0.961 151 Q N 0.780 120.703 119.800 0.206 0.000 2.337 151 Q HA 0.380 4.718 4.340 -0.002 0.000 0.270 151 Q C 1.194 177.373 176.000 0.297 0.000 1.002 151 Q CA 0.893 56.835 55.803 0.231 0.000 0.888 151 Q CB 0.139 29.001 28.738 0.207 0.000 1.222 151 Q HN 0.881 nan 8.270 nan 0.000 0.400 152 G N 1.903 110.849 108.800 0.243 0.000 2.308 152 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.221 152 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.221 152 G C -0.595 174.467 174.900 0.269 0.000 1.032 152 G CA -0.244 45.067 45.100 0.351 0.000 0.623 152 G HN 0.659 nan 8.290 nan 0.000 0.506 153 W N 3.368 124.526 121.300 -0.237 0.000 2.253 153 W HA 0.675 5.335 4.660 -0.001 0.000 0.322 153 W C 1.204 177.460 176.519 -0.438 0.000 1.342 153 W CA -0.089 56.931 57.345 -0.542 0.000 1.218 153 W CB 0.694 29.585 29.460 -0.948 0.000 1.205 153 W HN 0.115 nan 8.180 nan 0.000 0.551 154 K N 3.193 123.076 120.400 -0.862 0.000 2.362 154 K HA -0.043 4.275 4.320 -0.002 0.000 0.200 154 K C 2.003 177.904 176.600 -1.164 0.000 1.046 154 K CA 1.067 56.684 56.287 -1.117 0.000 0.952 154 K CB -0.088 31.371 32.500 -1.735 0.000 0.753 154 K HN 0.765 nan 8.250 nan 0.000 0.466 155 G N 0.296 107.883 108.800 -2.021 0.000 2.464 155 G HA2 -0.164 3.794 3.960 -0.002 0.000 0.217 155 G HA3 -0.164 3.794 3.960 -0.002 0.000 0.217 155 G C 1.409 175.615 174.900 -1.158 0.000 1.138 155 G CA 0.319 44.258 45.100 -1.935 0.000 0.793 155 G HN 0.145 nan 8.290 nan 0.000 0.539 156 S N 1.749 116.847 115.700 -1.003 0.000 2.351 156 S HA -0.096 4.373 4.470 -0.002 0.000 0.220 156 S C 0.218 174.374 174.600 -0.740 0.000 1.035 156 S CA 1.665 59.418 58.200 -0.744 0.000 1.031 156 S CB -0.889 61.732 63.200 -0.965 0.000 0.928 156 S HN 0.403 nan 8.310 nan 0.000 0.433 157 P HA 0.082 nan 4.420 nan 0.000 0.221 157 P C 1.212 178.454 177.300 -0.096 0.000 1.150 157 P CA 1.247 64.213 63.100 -0.222 0.000 0.800 157 P CB -0.107 31.486 31.700 -0.179 0.000 0.787 158 A N 0.118 122.830 122.820 -0.179 0.000 1.902 158 A HA -0.142 4.177 4.320 -0.002 0.000 0.217 158 A C 2.307 179.853 177.584 -0.064 0.000 1.181 158 A CA 1.401 53.375 52.037 -0.105 0.000 0.623 158 A CB -1.506 17.435 19.000 -0.098 0.000 0.818 158 A HN 0.126 nan 8.150 nan 0.000 0.443 159 I N -2.485 118.078 120.570 -0.013 0.000 2.233 159 I HA -0.140 4.029 4.170 -0.002 0.000 0.243 159 I C 2.244 178.412 176.117 0.086 0.000 1.093 159 I CA 1.177 62.517 61.300 0.067 0.000 1.380 159 I CB -0.255 37.831 38.000 0.143 0.000 1.067 159 I HN 0.374 nan 8.210 nan 0.000 0.413 160 F N 1.995 121.939 119.950 -0.010 0.000 2.365 160 F HA -0.253 4.273 4.527 -0.002 0.000 0.300 160 F C 2.671 178.479 175.800 0.013 0.000 1.090 160 F CA 1.519 59.552 58.000 0.055 0.000 1.408 160 F CB -0.335 38.794 39.000 0.214 0.000 1.060 160 F HN 0.186 nan 8.300 nan 0.000 0.534 161 Q N 0.170 120.003 119.800 0.055 0.000 2.156 161 Q HA -0.308 4.031 4.340 -0.002 0.000 0.211 161 Q C 2.111 178.032 176.000 -0.131 0.000 0.995 161 Q CA 2.538 58.332 55.803 -0.015 0.000 0.877 161 Q CB -1.200 27.538 28.738 -0.000 0.000 0.920 161 Q HN 0.480 nan 8.270 nan 0.000 0.416 162 S N 0.528 116.131 115.700 -0.162 0.000 2.370 162 S HA -0.150 4.319 4.470 -0.002 0.000 0.226 162 S C 2.096 176.523 174.600 -0.290 0.000 1.033 162 S CA 1.338 59.432 58.200 -0.177 0.000 1.011 162 S CB -0.518 62.603 63.200 -0.131 0.000 0.852 162 S HN 0.450 nan 8.310 nan 0.000 0.457 163 S N 1.477 116.871 115.700 -0.510 0.000 2.387 163 S HA 0.101 4.570 4.470 -0.002 0.000 0.226 163 S C 1.807 175.961 174.600 -0.743 0.000 1.026 163 S CA 1.226 58.989 58.200 -0.729 0.000 0.972 163 S CB -0.452 62.058 63.200 -1.151 0.000 0.814 163 S HN 0.459 nan 8.310 nan 0.000 0.477 164 M N 2.175 121.405 119.600 -0.616 0.000 2.117 164 M HA -0.078 4.401 4.480 -0.002 0.000 0.262 164 M C 1.929 178.096 176.300 -0.223 0.000 1.065 164 M CA 1.612 56.767 55.300 -0.243 0.000 1.114 164 M CB -1.335 31.286 32.600 0.035 0.000 1.361 164 M HN 0.166 nan 8.290 nan 0.000 0.408 165 T N 0.580 115.017 114.554 -0.195 0.000 2.746 165 T HA -0.154 4.195 4.350 -0.002 0.000 0.267 165 T C 1.771 176.376 174.700 -0.158 0.000 1.039 165 T CA 1.715 63.736 62.100 -0.132 0.000 1.142 165 T CB -0.187 68.625 68.868 -0.092 0.000 0.866 165 T HN 0.457 nan 8.240 nan 0.000 0.444 166 K N 0.654 120.907 120.400 -0.244 0.000 2.026 166 K HA 0.007 4.325 4.320 -0.002 0.000 0.208 166 K C 2.251 178.671 176.600 -0.300 0.000 1.048 166 K CA 1.220 57.367 56.287 -0.235 0.000 0.929 166 K CB -0.390 31.936 32.500 -0.289 0.000 0.713 166 K HN 0.337 nan 8.250 nan 0.000 0.439 167 I N 1.306 121.503 120.570 -0.622 0.000 2.163 167 I HA -0.292 3.877 4.170 -0.002 0.000 0.243 167 I C 2.136 178.160 176.117 -0.155 0.000 1.085 167 I CA 1.407 62.322 61.300 -0.642 0.000 1.347 167 I CB -0.329 37.204 38.000 -0.778 0.000 1.044 167 I HN 0.112 nan 8.210 nan 0.000 0.408 168 L N -0.056 121.086 121.223 -0.134 0.000 2.418 168 L HA -0.061 4.277 4.340 -0.002 0.000 0.218 168 L C 2.332 179.211 176.870 0.015 0.000 1.125 168 L CA 0.498 55.313 54.840 -0.042 0.000 0.835 168 L CB -0.529 41.510 42.059 -0.032 0.000 0.953 168 L HN 0.247 nan 8.230 nan 0.000 0.454 169 E N 0.793 120.996 120.200 0.005 0.000 2.065 169 E HA -0.246 4.103 4.350 -0.002 0.000 0.201 169 E C -0.512 176.122 176.600 0.056 0.000 1.016 169 E CA 2.074 58.491 56.400 0.028 0.000 0.818 169 E CB -0.585 29.131 29.700 0.027 0.000 0.749 169 E HN 0.382 nan 8.360 nan 0.000 0.453 170 P HA -0.141 nan 4.420 nan 0.000 0.214 170 P C 1.127 178.461 177.300 0.057 0.000 1.162 170 P CA 0.953 64.127 63.100 0.124 0.000 0.879 170 P CB -0.161 31.695 31.700 0.259 0.000 0.786 171 F N 0.762 120.594 119.950 -0.198 0.000 2.154 171 F HA -0.205 4.323 4.527 0.002 0.000 0.301 171 F C 2.273 177.993 175.800 -0.134 0.000 1.087 171 F CA 1.604 59.425 58.000 -0.299 0.000 1.274 171 F CB -0.258 38.408 39.000 -0.558 0.000 1.009 171 F HN -0.267 nan 8.300 nan 0.000 0.485 172 R N 0.018 120.521 120.500 0.006 0.000 2.075 172 R HA -0.159 4.179 4.340 -0.002 0.000 0.232 172 R C 2.373 178.624 176.300 -0.082 0.000 1.126 172 R CA 1.536 57.620 56.100 -0.027 0.000 0.963 172 R CB -0.368 29.948 30.300 0.027 0.000 0.858 172 R HN 0.260 nan 8.270 nan 0.000 0.435 173 K N 1.049 121.414 120.400 -0.057 0.000 2.025 173 K HA -0.192 4.126 4.320 -0.002 0.000 0.207 173 K C 1.895 178.444 176.600 -0.086 0.000 1.049 173 K CA 1.541 57.799 56.287 -0.049 0.000 0.933 173 K CB 0.112 32.604 32.500 -0.013 0.000 0.714 173 K HN 0.154 nan 8.250 nan 0.000 0.438 174 Q N -0.082 119.641 119.800 -0.129 0.000 2.297 174 Q HA -0.002 4.336 4.340 -0.002 0.000 0.204 174 Q C -0.179 175.681 176.000 -0.234 0.000 0.962 174 Q CA 0.673 56.382 55.803 -0.158 0.000 0.879 174 Q CB 0.279 28.929 28.738 -0.146 0.000 0.947 174 Q HN 0.238 nan 8.270 nan 0.000 0.462 175 N N 0.239 118.748 118.700 -0.318 0.000 2.727 175 N HA 0.125 4.863 4.740 -0.002 0.000 0.252 175 N C -2.331 173.072 175.510 -0.178 0.000 1.283 175 N CA -0.848 52.019 53.050 -0.305 0.000 0.782 175 N CB 1.522 39.676 38.487 -0.556 0.000 1.199 175 N HN 0.041 nan 8.380 nan 0.000 0.520 176 P HA -0.012 nan 4.420 nan 0.000 0.222 176 P C 0.292 177.566 177.300 -0.043 0.000 1.153 176 P CA 1.028 64.090 63.100 -0.063 0.000 0.798 176 P CB 0.576 32.247 31.700 -0.049 0.000 0.796 177 D N -0.365 120.009 120.400 -0.044 0.000 2.349 177 D HA 0.102 4.741 4.640 -0.002 0.000 0.224 177 D C 0.894 177.191 176.300 -0.005 0.000 1.029 177 D CA 0.265 54.251 54.000 -0.024 0.000 0.879 177 D CB 0.028 40.816 40.800 -0.021 0.000 0.906 177 D HN 0.286 nan 8.370 nan 0.000 0.528 178 I N 1.490 122.058 120.570 -0.003 0.000 2.365 178 I HA 0.084 4.253 4.170 -0.002 0.000 0.291 178 I C 0.162 176.319 176.117 0.066 0.000 1.004 178 I CA -0.863 60.469 61.300 0.054 0.000 1.311 178 I CB 1.754 39.804 38.000 0.084 0.000 1.401 178 I HN -0.252 nan 8.210 nan 0.000 0.491 179 V N 6.653 126.613 119.914 0.077 0.000 2.398 179 V HA 0.602 4.721 4.120 -0.002 0.000 0.286 179 V C -0.535 175.631 176.094 0.120 0.000 1.026 179 V CA -0.375 61.966 62.300 0.069 0.000 0.868 179 V CB 1.390 33.221 31.823 0.013 0.000 0.982 179 V HN 0.523 nan 8.190 nan 0.000 0.443 180 I N 7.238 127.888 120.570 0.133 0.000 2.406 180 I HA 0.508 4.676 4.170 -0.002 0.000 0.290 180 I C -0.892 175.364 176.117 0.232 0.000 0.999 180 I CA -0.494 60.904 61.300 0.164 0.000 1.124 180 I CB 1.707 39.777 38.000 0.118 0.000 1.289 180 I HN 0.774 nan 8.210 nan 0.000 0.441 181 Y N 5.595 125.981 120.300 0.143 0.000 2.376 181 Y HA 0.451 4.999 4.550 -0.003 0.000 0.340 181 Y C -0.610 175.456 175.900 0.277 0.000 0.965 181 Y CA -0.913 57.290 58.100 0.173 0.000 1.078 181 Y CB 1.539 40.079 38.460 0.133 0.000 1.193 181 Y HN 0.567 nan 8.280 nan 0.000 0.452 182 Q N 5.717 125.357 119.800 -0.266 0.000 2.331 182 Q HA 0.258 4.596 4.340 -0.002 0.000 0.257 182 Q C -2.093 173.628 176.000 -0.465 0.000 0.957 182 Q CA -0.677 54.995 55.803 -0.218 0.000 0.923 182 Q CB 0.807 29.510 28.738 -0.058 0.000 1.212 182 Q HN 0.777 nan 8.270 nan 0.000 0.443 183 Y N 6.577 126.721 120.300 -0.260 0.000 2.349 183 Y HA 0.232 4.780 4.550 -0.003 0.000 0.324 183 Y C 0.238 176.190 175.900 0.086 0.000 1.005 183 Y CA -0.297 57.719 58.100 -0.141 0.000 1.240 183 Y CB 0.453 38.883 38.460 -0.051 0.000 1.117 183 Y HN 0.942 nan 8.280 nan 0.000 0.463 184 M N 1.166 120.458 119.600 -0.513 0.000 7.319 184 M HA -0.407 4.071 4.480 -0.002 0.000 0.292 184 M C 0.036 176.351 176.300 0.025 0.000 0.480 184 M CA 2.277 57.398 55.300 -0.300 0.000 1.311 184 M CB -0.955 31.505 32.600 -0.234 0.000 0.421 184 M HN 0.557 nan 8.290 nan 0.000 0.545 185 D N 1.213 121.695 120.400 0.136 0.000 2.328 185 D HA 0.212 4.850 4.640 -0.002 0.000 0.221 185 D C -0.343 175.966 176.300 0.015 0.000 1.072 185 D CA 0.550 54.624 54.000 0.123 0.000 0.850 185 D CB 0.029 40.885 40.800 0.093 0.000 0.922 185 D HN 0.345 nan 8.370 nan 0.000 0.516 186 D N 0.257 120.702 120.400 0.076 0.000 2.419 186 D HA 0.355 4.993 4.640 -0.002 0.000 0.234 186 D C -0.073 176.200 176.300 -0.046 0.000 1.014 186 D CA -0.523 53.461 54.000 -0.028 0.000 0.919 186 D CB 2.522 43.285 40.800 -0.061 0.000 1.366 186 D HN -0.112 nan 8.370 nan 0.000 0.490 187 L N 1.508 122.633 121.223 -0.163 0.000 2.313 187 L HA 0.333 4.671 4.340 -0.002 0.000 0.283 187 L C -1.110 175.653 176.870 -0.179 0.000 1.013 187 L CA -0.813 53.976 54.840 -0.085 0.000 0.816 187 L CB 1.054 43.065 42.059 -0.080 0.000 1.236 187 L HN 0.275 nan 8.230 nan 0.000 0.419 188 Y N 2.955 123.319 120.300 0.107 0.000 2.369 188 Y HA 0.364 4.912 4.550 -0.003 0.000 0.337 188 Y C -0.045 175.930 175.900 0.126 0.000 0.961 188 Y CA -0.704 57.487 58.100 0.151 0.000 1.186 188 Y CB 1.529 40.142 38.460 0.255 0.000 1.139 188 Y HN 0.148 nan 8.280 nan 0.000 0.494 189 V N 3.441 123.464 119.914 0.181 0.000 2.334 189 V HA 0.686 4.804 4.120 -0.002 0.000 0.281 189 V C 0.385 176.607 176.094 0.213 0.000 1.016 189 V CA -0.769 61.624 62.300 0.155 0.000 0.832 189 V CB 1.100 32.959 31.823 0.058 0.000 0.999 189 V HN 0.886 nan 8.190 nan 0.000 0.439 190 G N 2.943 111.853 108.800 0.184 0.000 2.416 190 G HA2 0.739 4.697 3.960 -0.002 0.000 0.329 190 G HA3 0.739 4.697 3.960 -0.002 0.000 0.329 190 G C -0.478 174.512 174.900 0.151 0.000 1.173 190 G CA -0.239 44.946 45.100 0.141 0.000 0.929 190 G HN 0.966 nan 8.290 nan 0.000 0.475 191 S N -0.080 115.694 115.700 0.124 0.000 2.570 191 S HA 0.433 4.901 4.470 -0.002 0.000 0.270 191 S C -0.744 173.862 174.600 0.010 0.000 1.149 191 S CA -0.780 57.490 58.200 0.116 0.000 0.837 191 S CB 2.288 65.658 63.200 0.284 0.000 1.124 191 S HN 0.351 nan 8.310 nan 0.000 0.465 192 D N 0.791 121.199 120.400 0.014 0.000 2.340 192 D HA 0.224 4.863 4.640 -0.002 0.000 0.217 192 D C 0.135 176.439 176.300 0.006 0.000 1.081 192 D CA 0.047 54.039 54.000 -0.012 0.000 0.842 192 D CB 0.043 40.834 40.800 -0.016 0.000 0.934 192 D HN 0.274 nan 8.370 nan 0.000 0.511 193 L N 1.373 122.624 121.223 0.046 0.000 2.473 193 L HA 0.037 4.376 4.340 -0.002 0.000 0.268 193 L C 1.002 177.904 176.870 0.054 0.000 1.215 193 L CA 0.262 55.142 54.840 0.068 0.000 0.823 193 L CB 0.289 42.430 42.059 0.136 0.000 1.099 193 L HN -0.149 nan 8.230 nan 0.000 0.483 194 E N 0.745 120.974 120.200 0.049 0.000 2.392 194 E HA -0.044 4.304 4.350 -0.002 0.000 0.264 194 E C 1.134 177.778 176.600 0.073 0.000 1.024 194 E CA -0.180 56.242 56.400 0.038 0.000 0.903 194 E CB 0.713 30.427 29.700 0.023 0.000 0.963 194 E HN 0.415 nan 8.360 nan 0.000 0.432 195 I N 3.341 123.945 120.570 0.058 0.000 2.181 195 I HA -0.271 3.897 4.170 -0.002 0.000 0.247 195 I C 1.869 178.044 176.117 0.096 0.000 1.081 195 I CA 2.191 63.544 61.300 0.088 0.000 1.340 195 I CB -0.526 37.503 38.000 0.048 0.000 1.036 195 I HN 0.727 nan 8.210 nan 0.000 0.417 196 G N -1.240 107.591 108.800 0.051 0.000 2.402 196 G HA2 -0.242 3.716 3.960 -0.002 0.000 0.216 196 G HA3 -0.242 3.716 3.960 -0.002 0.000 0.216 196 G C 1.542 176.475 174.900 0.056 0.000 1.162 196 G CA 0.670 45.791 45.100 0.036 0.000 0.777 196 G HN 0.508 nan 8.290 nan 0.000 0.539 197 Q N -0.813 119.028 119.800 0.069 0.000 2.119 197 Q HA -0.085 4.253 4.340 -0.002 0.000 0.201 197 Q C 2.255 178.312 176.000 0.095 0.000 0.972 197 Q CA 1.277 57.122 55.803 0.070 0.000 0.847 197 Q CB -0.204 28.572 28.738 0.063 0.000 0.903 197 Q HN 0.713 nan 8.270 nan 0.000 0.433 198 H N 0.999 120.096 119.070 0.044 0.000 2.293 198 H HA -0.051 4.504 4.556 -0.003 0.000 0.300 198 H C 1.969 177.338 175.328 0.069 0.000 1.082 198 H CA 1.782 57.865 56.048 0.058 0.000 1.308 198 H CB 0.211 30.004 29.762 0.052 0.000 1.375 198 H HN 0.004 nan 8.280 nan 0.000 0.495 199 R N -0.786 119.743 120.500 0.048 0.000 2.096 199 R HA -0.099 4.239 4.340 -0.002 0.000 0.235 199 R C 2.318 178.615 176.300 -0.005 0.000 1.127 199 R CA 1.821 57.931 56.100 0.016 0.000 0.968 199 R CB -0.247 30.092 30.300 0.065 0.000 0.861 199 R HN 0.379 nan 8.270 nan 0.000 0.440 200 T N 1.038 115.603 114.554 0.018 0.000 2.746 200 T HA -0.096 4.253 4.350 -0.002 0.000 0.267 200 T C 1.619 176.348 174.700 0.049 0.000 1.039 200 T CA 1.026 63.146 62.100 0.034 0.000 1.142 200 T CB 0.006 68.898 68.868 0.041 0.000 0.866 200 T HN 0.129 nan 8.240 nan 0.000 0.444 201 K N 0.728 121.157 120.400 0.047 0.000 2.211 201 K HA 0.069 4.388 4.320 -0.002 0.000 0.203 201 K C 2.162 178.809 176.600 0.079 0.000 1.050 201 K CA 0.585 56.961 56.287 0.148 0.000 0.945 201 K CB -0.329 32.267 32.500 0.160 0.000 0.732 201 K HN 0.318 nan 8.250 nan 0.000 0.451 202 I N 1.231 121.747 120.570 -0.091 0.000 2.202 202 I HA -0.204 3.965 4.170 -0.002 0.000 0.242 202 I C 2.336 178.393 176.117 -0.099 0.000 1.091 202 I CA 1.286 62.497 61.300 -0.149 0.000 1.368 202 I CB -0.957 36.942 38.000 -0.169 0.000 1.058 202 I HN 0.143 nan 8.210 nan 0.000 0.410 203 E N 1.309 121.489 120.200 -0.033 0.000 2.110 203 E HA -0.213 4.135 4.350 -0.002 0.000 0.193 203 E C 2.073 178.685 176.600 0.019 0.000 0.988 203 E CA 1.381 57.777 56.400 -0.006 0.000 0.804 203 E CB -0.085 29.625 29.700 0.016 0.000 0.745 203 E HN 0.438 nan 8.360 nan 0.000 0.458 204 E N -0.549 119.694 120.200 0.071 0.000 2.077 204 E HA -0.179 4.169 4.350 -0.002 0.000 0.193 204 E C 1.981 178.681 176.600 0.167 0.000 0.989 204 E CA 1.049 57.560 56.400 0.185 0.000 0.800 204 E CB -0.170 29.744 29.700 0.357 0.000 0.746 204 E HN 0.205 nan 8.360 nan 0.000 0.452 205 L N 1.306 122.410 121.223 -0.199 0.000 2.093 205 L HA -0.130 4.209 4.340 -0.002 0.000 0.208 205 L C 2.101 178.867 176.870 -0.173 0.000 1.085 205 L CA 1.545 56.059 54.840 -0.544 0.000 0.755 205 L CB -0.170 41.291 42.059 -0.996 0.000 0.904 205 L HN -0.063 nan 8.230 nan 0.000 0.435 206 R N -0.941 119.495 120.500 -0.106 0.000 2.091 206 R HA -0.170 4.168 4.340 -0.002 0.000 0.238 206 R C 2.166 178.469 176.300 0.005 0.000 1.136 206 R CA 1.504 57.572 56.100 -0.053 0.000 0.959 206 R CB -0.368 29.903 30.300 -0.049 0.000 0.856 206 R HN 0.486 nan 8.270 nan 0.000 0.437 207 Q N -0.235 119.583 119.800 0.029 0.000 2.124 207 Q HA -0.153 4.186 4.340 -0.002 0.000 0.202 207 Q C 1.924 177.943 176.000 0.032 0.000 0.977 207 Q CA 1.623 57.437 55.803 0.018 0.000 0.850 207 Q CB -0.437 28.298 28.738 -0.006 0.000 0.901 207 Q HN 0.563 nan 8.270 nan 0.000 0.429 208 H N 0.312 119.406 119.070 0.040 0.000 2.387 208 H HA -0.045 4.510 4.556 -0.003 0.000 0.299 208 H C 2.056 177.499 175.328 0.192 0.000 1.090 208 H CA 1.274 57.393 56.048 0.118 0.000 1.332 208 H CB -0.065 29.739 29.762 0.071 0.000 1.386 208 H HN 0.093 nan 8.280 nan 0.000 0.516 209 L N -0.773 120.571 121.223 0.202 0.000 2.179 209 L HA -0.087 4.252 4.340 -0.002 0.000 0.208 209 L C 2.089 179.053 176.870 0.158 0.000 1.096 209 L CA 0.194 55.127 54.840 0.155 0.000 0.779 209 L CB -0.201 41.872 42.059 0.024 0.000 0.922 209 L HN 0.208 nan 8.230 nan 0.000 0.443 210 L N 0.046 121.328 121.223 0.097 0.000 2.042 210 L HA -0.102 4.237 4.340 -0.002 0.000 0.210 210 L C 1.131 178.040 176.870 0.065 0.000 1.076 210 L CA 1.444 56.318 54.840 0.057 0.000 0.749 210 L CB -0.268 41.803 42.059 0.020 0.000 0.893 210 L HN 0.086 nan 8.230 nan 0.000 0.432 211 R N -1.584 118.957 120.500 0.068 0.000 2.340 211 R HA 0.216 4.554 4.340 -0.002 0.000 0.300 211 R C -0.579 175.794 176.300 0.120 0.000 1.069 211 R CA 0.669 56.749 56.100 -0.032 0.000 0.984 211 R CB -0.152 30.075 30.300 -0.122 0.000 1.003 211 R HN 0.364 nan 8.270 nan 0.000 0.459 212 W N 0.618 121.940 121.300 0.036 0.000 0.880 212 W HA -0.175 4.483 4.660 -0.004 0.000 0.231 212 W C 0.756 177.309 176.519 0.057 0.000 0.964 212 W CA 0.381 57.763 57.345 0.062 0.000 0.361 212 W CB -1.581 27.930 29.460 0.085 0.000 1.967 212 W HN 0.962 nan 8.180 nan 0.000 1.083 213 G N 1.250 110.171 108.800 0.202 0.000 2.545 213 G HA2 0.002 3.960 3.960 -0.002 0.000 0.279 213 G HA3 0.002 3.960 3.960 -0.002 0.000 0.279 213 G C -0.659 174.279 174.900 0.063 0.000 1.131 213 G CA 0.012 45.179 45.100 0.112 0.000 1.100 213 G HN 0.423 nan 8.290 nan 0.000 0.525 230 M N 1.478 121.145 119.600 0.112 0.000 7.293 230 M HA -0.314 4.165 4.480 -0.002 0.000 0.219 230 M C 1.007 177.304 176.300 -0.005 0.000 0.480 230 M CA 4.372 59.636 55.300 -0.061 0.000 1.307 230 M CB -1.652 30.615 32.600 -0.554 0.000 0.447 230 M HN 2.332 nan 8.290 nan 0.000 0.306 231 G N -2.308 106.421 108.800 -0.118 0.000 2.500 231 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.209 231 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.209 231 G C -0.447 174.443 174.900 -0.016 0.000 1.283 231 G CA 0.315 45.412 45.100 -0.004 0.000 0.960 231 G HN 0.756 nan 8.290 nan 0.000 0.528 232 Y N 1.336 121.625 120.300 -0.019 0.000 2.163 232 Y HA 0.251 4.799 4.550 -0.003 0.000 0.288 232 Y C 1.728 177.616 175.900 -0.020 0.000 1.136 232 Y CA 2.685 60.774 58.100 -0.018 0.000 1.147 232 Y CB 0.202 38.676 38.460 0.023 0.000 0.987 232 Y HN 0.690 nan 8.280 nan 0.000 0.509 233 E N -1.563 118.740 120.200 0.171 0.000 2.446 233 E HA 0.489 4.838 4.350 -0.002 0.000 0.267 233 E C -1.629 174.909 176.600 -0.103 0.000 0.955 233 E CA -0.688 55.721 56.400 0.015 0.000 0.842 233 E CB 1.533 31.209 29.700 -0.040 0.000 1.504 233 E HN -0.089 nan 8.360 nan 0.000 0.438 234 L N 1.155 122.244 121.223 -0.223 0.000 2.334 234 L HA 0.501 4.840 4.340 -0.002 0.000 0.273 234 L C -0.545 175.963 176.870 -0.603 0.000 1.013 234 L CA -0.754 54.002 54.840 -0.140 0.000 0.816 234 L CB 1.217 43.346 42.059 0.117 0.000 1.278 234 L HN 0.435 nan 8.230 nan 0.000 0.431 235 H N 2.499 121.522 119.070 -0.078 0.000 2.423 235 H HA 0.186 4.740 4.556 -0.003 0.000 0.237 235 H C -1.973 172.886 175.328 -0.781 0.000 1.391 235 H CA -1.533 54.347 56.048 -0.280 0.000 1.453 235 H CB 1.024 30.727 29.762 -0.098 0.000 1.484 235 H HN 0.395 nan 8.280 nan 0.000 0.505 236 P HA -0.123 nan 4.420 nan 0.000 0.223 236 P C 1.206 178.084 177.300 -0.704 0.000 1.151 236 P CA 0.869 62.921 63.100 -1.747 0.000 0.787 236 P CB 0.430 31.254 31.700 -1.459 0.000 0.788 237 D N 0.645 120.814 120.400 -0.385 0.000 2.264 237 D HA -0.157 4.482 4.640 -0.002 0.000 0.208 237 D C 1.312 177.564 176.300 -0.080 0.000 0.966 237 D CA 0.977 54.873 54.000 -0.173 0.000 0.864 237 D CB -0.365 40.363 40.800 -0.120 0.000 0.933 237 D HN 0.183 nan 8.370 nan 0.000 0.499 238 K N -0.515 119.842 120.400 -0.071 0.000 2.374 238 K HA 0.029 4.348 4.320 -0.002 0.000 0.196 238 K C -0.008 176.726 176.600 0.223 0.000 1.023 238 K CA -0.403 55.922 56.287 0.062 0.000 1.103 238 K CB 0.258 32.804 32.500 0.077 0.000 0.848 238 K HN 0.131 nan 8.250 nan 0.000 0.528 239 W N 3.992 125.327 121.300 0.058 0.000 2.598 239 W HA 0.029 4.688 4.660 -0.001 0.000 0.396 239 W C 0.635 177.185 176.519 0.051 0.000 1.142 239 W CA -0.418 56.964 57.345 0.062 0.000 1.568 239 W CB -1.174 28.313 29.460 0.046 0.000 1.637 239 W HN -0.045 nan 8.180 nan 0.000 0.417 240 T N -0.654 114.055 114.554 0.258 0.000 2.907 240 T HA 0.569 4.917 4.350 -0.002 0.000 0.284 240 T C 0.294 175.075 174.700 0.134 0.000 1.004 240 T CA -0.951 61.248 62.100 0.165 0.000 1.063 240 T CB 1.757 70.702 68.868 0.127 0.000 0.992 240 T HN 0.166 nan 8.240 nan 0.000 0.483 241 V N 0.198 120.181 119.914 0.115 0.000 2.924 241 V HA 0.407 4.526 4.120 -0.002 0.000 0.305 241 V C 0.264 176.407 176.094 0.082 0.000 1.073 241 V CA -0.939 61.417 62.300 0.093 0.000 1.098 241 V CB 0.510 32.403 31.823 0.117 0.000 1.000 241 V HN 0.903 nan 8.190 nan 0.000 0.484 242 Q N 4.209 124.042 119.800 0.054 0.000 2.389 242 Q HA 0.466 4.804 4.340 -0.002 0.000 0.244 242 Q C -2.529 173.551 176.000 0.133 0.000 1.056 242 Q CA -1.793 54.052 55.803 0.069 0.000 0.908 242 Q CB 0.708 29.457 28.738 0.019 0.000 1.273 242 Q HN 0.742 nan 8.270 nan 0.000 0.471 243 P HA 0.098 nan 4.420 nan 0.000 0.271 243 P C -0.624 176.760 177.300 0.140 0.000 1.218 243 P CA -0.287 62.891 63.100 0.129 0.000 0.780 243 P CB 0.588 32.333 31.700 0.075 0.000 0.901 244 I N 2.088 122.738 120.570 0.135 0.000 2.578 244 I HA -0.030 4.139 4.170 -0.002 0.000 0.286 244 I C 0.416 176.579 176.117 0.078 0.000 1.126 244 I CA 0.259 61.651 61.300 0.153 0.000 1.380 244 I CB -0.083 38.013 38.000 0.159 0.000 1.408 244 I HN 0.099 nan 8.210 nan 0.000 0.532 245 V N 6.440 126.414 119.914 0.100 0.000 2.461 245 V HA 0.430 4.548 4.120 -0.002 0.000 0.275 245 V C -0.062 176.080 176.094 0.080 0.000 1.047 245 V CA -0.738 61.607 62.300 0.075 0.000 0.955 245 V CB 0.741 32.607 31.823 0.071 0.000 0.988 245 V HN 0.420 nan 8.190 nan 0.000 0.471 246 L N 7.244 128.511 121.223 0.073 0.000 2.275 246 L HA 0.501 4.840 4.340 -0.002 0.000 0.288 246 L C -1.818 175.128 176.870 0.128 0.000 1.046 246 L CA -1.704 53.200 54.840 0.107 0.000 0.805 246 L CB 1.603 43.716 42.059 0.090 0.000 1.193 246 L HN 0.520 nan 8.230 nan 0.000 0.426 247 P HA 0.049 nan 4.420 nan 0.000 0.268 247 P C -0.816 176.560 177.300 0.126 0.000 1.205 247 P CA -0.197 62.948 63.100 0.074 0.000 0.771 247 P CB 0.903 32.588 31.700 -0.026 0.000 0.858 248 E N 2.328 122.556 120.200 0.045 0.000 2.055 248 E HA 0.210 4.559 4.350 -0.002 0.000 0.274 248 E C -0.554 176.008 176.600 -0.063 0.000 0.949 248 E CA -0.457 55.990 56.400 0.078 0.000 0.775 248 E CB 0.483 30.221 29.700 0.062 0.000 1.097 248 E HN 0.254 nan 8.360 nan 0.000 0.404 249 K N 2.494 122.810 120.400 -0.140 0.000 2.259 249 K HA 0.133 4.452 4.320 -0.002 0.000 0.252 249 K C -0.027 176.475 176.600 -0.162 0.000 0.936 249 K CA -0.495 55.526 56.287 -0.444 0.000 0.810 249 K CB 1.467 33.157 32.500 -1.351 0.000 1.143 249 K HN 0.473 nan 8.250 nan 0.000 0.427 250 D N -0.221 120.097 120.400 -0.136 0.000 2.137 250 D HA -0.097 4.542 4.640 -0.002 0.000 0.202 250 D C 0.398 176.707 176.300 0.014 0.000 0.970 250 D CA 0.479 54.467 54.000 -0.020 0.000 0.837 250 D CB 0.285 41.064 40.800 -0.034 0.000 0.981 250 D HN 0.140 nan 8.370 nan 0.000 0.475 251 S N -1.397 114.250 115.700 -0.089 0.000 2.521 251 S HA 0.518 4.986 4.470 -0.002 0.000 0.295 251 S C -2.021 172.504 174.600 -0.125 0.000 1.098 251 S CA -0.932 57.259 58.200 -0.015 0.000 0.999 251 S CB 0.546 63.733 63.200 -0.022 0.000 1.034 251 S HN 0.291 nan 8.310 nan 0.000 0.483 252 W N 2.715 124.016 121.300 0.001 0.000 2.538 252 W HA 0.435 5.093 4.660 -0.003 0.000 0.322 252 W C 0.490 177.010 176.519 0.002 0.000 1.028 252 W CA -0.548 56.798 57.345 0.002 0.000 1.228 252 W CB 1.692 31.153 29.460 0.002 0.000 1.356 252 W HN 0.715 nan 8.180 nan 0.000 0.452 253 T N -1.479 113.196 114.554 0.201 0.000 2.912 253 T HA 0.293 4.641 4.350 -0.002 0.000 0.280 253 T C 0.906 175.695 174.700 0.147 0.000 0.989 253 T CA -0.748 61.429 62.100 0.129 0.000 0.995 253 T CB 1.372 70.278 68.868 0.063 0.000 1.077 253 T HN 0.192 nan 8.240 nan 0.000 0.531 254 V N 1.703 121.674 119.914 0.095 0.000 2.282 254 V HA -0.253 3.866 4.120 -0.002 0.000 0.249 254 V C 2.911 179.058 176.094 0.088 0.000 1.057 254 V CA 2.458 64.805 62.300 0.079 0.000 1.032 254 V CB -1.134 30.719 31.823 0.050 0.000 0.645 254 V HN 1.039 nan 8.190 nan 0.000 0.447 255 N N -0.129 118.617 118.700 0.077 0.000 2.104 255 N HA -0.238 4.501 4.740 -0.002 0.000 0.190 255 N C 1.538 177.113 175.510 0.108 0.000 1.024 255 N CA 1.864 54.958 53.050 0.072 0.000 0.853 255 N CB -0.133 38.381 38.487 0.045 0.000 1.008 255 N HN 0.518 nan 8.380 nan 0.000 0.424 256 D N 0.810 121.298 120.400 0.146 0.000 2.123 256 D HA -0.146 4.492 4.640 -0.002 0.000 0.196 256 D C 2.065 178.582 176.300 0.362 0.000 0.992 256 D CA 0.839 54.977 54.000 0.230 0.000 0.833 256 D CB -0.314 40.620 40.800 0.224 0.000 0.954 256 D HN 0.370 nan 8.370 nan 0.000 0.455 257 I N 1.151 121.903 120.570 0.303 0.000 2.179 257 I HA -0.260 3.909 4.170 -0.002 0.000 0.242 257 I C 2.585 178.766 176.117 0.106 0.000 1.088 257 I CA 1.166 62.557 61.300 0.151 0.000 1.357 257 I CB -0.231 37.800 38.000 0.052 0.000 1.051 257 I HN -0.042 nan 8.210 nan 0.000 0.409 258 Q N 0.225 120.086 119.800 0.101 0.000 2.096 258 Q HA -0.243 4.095 4.340 -0.002 0.000 0.204 258 Q C 2.234 178.300 176.000 0.109 0.000 0.982 258 Q CA 1.427 57.280 55.803 0.084 0.000 0.850 258 Q CB -0.186 28.595 28.738 0.071 0.000 0.901 258 Q HN 0.475 nan 8.270 nan 0.000 0.422 259 K N 0.364 120.842 120.400 0.130 0.000 2.057 259 K HA -0.143 4.176 4.320 -0.002 0.000 0.206 259 K C 2.127 178.832 176.600 0.175 0.000 1.050 259 K CA 0.827 57.204 56.287 0.150 0.000 0.935 259 K CB -0.234 32.342 32.500 0.126 0.000 0.715 259 K HN 0.128 nan 8.250 nan 0.000 0.439 260 L N 1.140 122.470 121.223 0.178 0.000 2.093 260 L HA -0.126 4.212 4.340 -0.002 0.000 0.208 260 L C 2.102 179.014 176.870 0.071 0.000 1.085 260 L CA 1.137 56.067 54.840 0.151 0.000 0.755 260 L CB -0.134 42.036 42.059 0.185 0.000 0.904 260 L HN -0.141 nan 8.230 nan 0.000 0.435 261 V N -0.198 119.748 119.914 0.053 0.000 2.307 261 V HA -0.191 3.928 4.120 -0.002 0.000 0.245 261 V C 2.556 178.663 176.094 0.022 0.000 1.045 261 V CA 1.823 64.133 62.300 0.017 0.000 1.024 261 V CB -1.393 30.437 31.823 0.012 0.000 0.651 261 V HN 0.619 nan 8.190 nan 0.000 0.449 262 G N -0.816 108.032 108.800 0.080 0.000 2.418 262 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.217 262 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.217 262 G C 1.672 176.550 174.900 -0.037 0.000 1.158 262 G CA 0.990 46.161 45.100 0.118 0.000 0.771 262 G HN 0.443 nan 8.290 nan 0.000 0.545 263 K N -0.161 120.248 120.400 0.016 0.000 2.057 263 K HA 0.074 4.393 4.320 -0.002 0.000 0.207 263 K C 2.539 179.100 176.600 -0.066 0.000 1.049 263 K CA 0.802 57.019 56.287 -0.118 0.000 0.931 263 K CB -0.233 32.348 32.500 0.135 0.000 0.714 263 K HN 0.326 nan 8.250 nan 0.000 0.440 264 L N 0.819 122.015 121.223 -0.045 0.000 2.156 264 L HA -0.157 4.181 4.340 -0.002 0.000 0.208 264 L C 2.242 179.034 176.870 -0.130 0.000 1.095 264 L CA 1.119 55.913 54.840 -0.077 0.000 0.770 264 L CB -0.450 41.571 42.059 -0.063 0.000 0.914 264 L HN 0.303 nan 8.230 nan 0.000 0.439 265 N N -0.174 118.450 118.700 -0.128 0.000 2.120 265 N HA -0.287 4.452 4.740 -0.002 0.000 0.188 265 N C 1.762 177.139 175.510 -0.222 0.000 1.024 265 N CA 1.460 54.424 53.050 -0.143 0.000 0.852 265 N CB -0.290 38.141 38.487 -0.094 0.000 1.003 265 N HN 0.430 nan 8.380 nan 0.000 0.424 266 W N 0.622 121.584 121.300 -0.565 0.000 2.518 266 W HA 0.232 4.890 4.660 -0.002 0.000 0.273 266 W C 1.919 178.176 176.519 -0.438 0.000 1.247 266 W CA 1.087 58.008 57.345 -0.705 0.000 1.288 266 W CB -0.318 28.230 29.460 -1.519 0.000 1.107 266 W HN 0.119 nan 8.180 nan 0.000 0.586 267 A N 0.527 122.927 122.820 -0.701 0.000 2.014 267 A HA -0.138 4.181 4.320 -0.002 0.000 0.218 267 A C 2.116 179.465 177.584 -0.391 0.000 1.163 267 A CA 1.893 53.493 52.037 -0.728 0.000 0.652 267 A CB -1.335 17.451 19.000 -0.356 0.000 0.808 267 A HN 0.402 nan 8.150 nan 0.000 0.449 268 S N -0.386 115.134 115.700 -0.299 0.000 2.447 268 S HA -0.184 4.284 4.470 -0.002 0.000 0.233 268 S C 1.703 176.178 174.600 -0.209 0.000 1.006 268 S CA 1.152 59.239 58.200 -0.189 0.000 0.957 268 S CB -0.400 62.709 63.200 -0.151 0.000 0.773 268 S HN 0.612 nan 8.310 nan 0.000 0.507 269 Q N 0.670 120.276 119.800 -0.322 0.000 2.230 269 Q HA 0.119 4.457 4.340 -0.002 0.000 0.202 269 Q C 2.038 177.876 176.000 -0.270 0.000 0.963 269 Q CA 1.156 56.777 55.803 -0.303 0.000 0.866 269 Q CB -0.250 28.243 28.738 -0.409 0.000 0.931 269 Q HN 0.702 nan 8.270 nan 0.000 0.452 270 I N -1.794 118.592 120.570 -0.306 0.000 2.962 270 I HA -0.060 4.109 4.170 -0.002 0.000 0.246 270 I C 0.181 176.160 176.117 -0.230 0.000 1.091 270 I CA 0.022 61.162 61.300 -0.268 0.000 1.469 270 I CB -0.150 37.662 38.000 -0.312 0.000 1.324 270 I HN -0.101 nan 8.210 nan 0.000 0.461 271 Y N 3.642 123.824 120.300 -0.197 0.000 2.480 271 Y HA 0.210 4.759 4.550 -0.002 0.000 0.341 271 Y C -2.207 173.636 175.900 -0.096 0.000 1.031 271 Y CA -2.590 55.439 58.100 -0.118 0.000 1.295 271 Y CB -0.384 38.008 38.460 -0.113 0.000 1.162 271 Y HN 0.007 nan 8.280 nan 0.000 0.523 272 P HA 0.254 nan 4.420 nan 0.000 0.282 272 P C 0.738 178.074 177.300 0.061 0.000 1.274 272 P CA 0.299 63.419 63.100 0.032 0.000 0.770 272 P CB 1.078 32.791 31.700 0.022 0.000 0.867 273 G N 3.136 111.951 108.800 0.025 0.000 2.367 273 G HA2 -0.147 3.812 3.960 -0.002 0.000 0.181 273 G HA3 -0.147 3.812 3.960 -0.002 0.000 0.181 273 G C -0.025 174.870 174.900 -0.009 0.000 1.000 273 G CA -0.570 44.539 45.100 0.015 0.000 0.693 273 G HN 0.419 nan 8.290 nan 0.000 0.480 274 I N 1.264 121.821 120.570 -0.021 0.000 2.598 274 I HA 0.419 4.587 4.170 -0.002 0.000 0.284 274 I C 0.435 176.518 176.117 -0.056 0.000 1.140 274 I CA 0.311 61.580 61.300 -0.052 0.000 1.420 274 I CB 1.011 38.963 38.000 -0.080 0.000 1.387 274 I HN 0.097 nan 8.210 nan 0.000 0.553 275 K N 4.988 125.354 120.400 -0.057 0.000 2.378 275 K HA 0.481 4.799 4.320 -0.002 0.000 0.252 275 K C 0.312 176.875 176.600 -0.062 0.000 0.931 275 K CA -0.617 55.637 56.287 -0.055 0.000 0.794 275 K CB 1.930 34.403 32.500 -0.045 0.000 1.181 275 K HN 0.352 nan 8.250 nan 0.000 0.425 276 V N 0.892 120.770 119.914 -0.060 0.000 3.455 276 V HA 0.238 4.356 4.120 -0.002 0.000 0.250 276 V C 2.015 178.075 176.094 -0.057 0.000 1.230 276 V CA 0.487 62.750 62.300 -0.061 0.000 1.105 276 V CB -0.215 31.574 31.823 -0.057 0.000 0.850 276 V HN 0.786 nan 8.190 nan 0.000 0.461 277 R N 0.933 121.404 120.500 -0.049 0.000 2.259 277 R HA -0.393 3.946 4.340 -0.002 0.000 0.247 277 R C 2.415 178.687 176.300 -0.047 0.000 1.114 277 R CA 3.187 59.261 56.100 -0.043 0.000 0.926 277 R CB -0.699 29.578 30.300 -0.038 0.000 0.937 277 R HN 0.593 nan 8.270 nan 0.000 0.434 278 Q N -0.173 119.594 119.800 -0.054 0.000 2.124 278 Q HA -0.054 4.285 4.340 -0.002 0.000 0.202 278 Q C 2.107 178.062 176.000 -0.074 0.000 0.977 278 Q CA 1.819 57.586 55.803 -0.060 0.000 0.850 278 Q CB -0.128 28.573 28.738 -0.063 0.000 0.901 278 Q HN 0.540 nan 8.270 nan 0.000 0.429 279 L N -1.024 120.146 121.223 -0.088 0.000 2.093 279 L HA -0.214 4.125 4.340 -0.002 0.000 0.208 279 L C 2.414 179.238 176.870 -0.076 0.000 1.085 279 L CA 0.926 55.701 54.840 -0.108 0.000 0.755 279 L CB -0.380 41.603 42.059 -0.127 0.000 0.904 279 L HN 0.328 nan 8.230 nan 0.000 0.435 280 C N -0.383 118.884 119.300 -0.055 0.000 2.422 280 C HA -0.139 4.319 4.460 -0.002 0.000 0.279 280 C C 2.635 177.606 174.990 -0.032 0.000 1.305 280 C CA 0.451 59.447 59.018 -0.037 0.000 1.757 280 C CB -0.804 26.918 27.740 -0.031 0.000 1.962 280 C HN 0.420 nan 8.230 nan 0.000 0.499 281 K N 0.649 121.027 120.400 -0.037 0.000 2.281 281 K HA -0.086 4.232 4.320 -0.002 0.000 0.203 281 K C 0.899 177.482 176.600 -0.028 0.000 1.046 281 K CA 0.716 56.984 56.287 -0.031 0.000 0.938 281 K CB -0.103 32.376 32.500 -0.034 0.000 0.737 281 K HN 0.525 nan 8.250 nan 0.000 0.458 287 K N 1.267 121.674 120.400 0.012 0.000 2.340 287 K HA 0.874 5.193 4.320 -0.002 0.000 0.244 287 K C 0.018 176.627 176.600 0.016 0.000 0.973 287 K CA -1.125 55.170 56.287 0.014 0.000 0.828 287 K CB 2.334 34.844 32.500 0.016 0.000 1.226 287 K HN 0.597 nan 8.250 nan 0.000 0.437 288 A N 1.734 124.563 122.820 0.015 0.000 2.407 288 A HA 0.158 4.476 4.320 -0.002 0.000 0.248 288 A C 1.199 178.796 177.584 0.021 0.000 1.082 288 A CA -0.186 51.861 52.037 0.016 0.000 0.785 288 A CB -0.063 18.945 19.000 0.013 0.000 1.020 288 A HN 0.796 nan 8.150 nan 0.000 0.489 289 L N 1.587 122.822 121.223 0.020 0.000 2.046 289 L HA -0.147 4.191 4.340 -0.002 0.000 0.208 289 L C 2.753 179.640 176.870 0.028 0.000 1.077 289 L CA 1.955 56.811 54.840 0.026 0.000 0.747 289 L CB -0.503 41.568 42.059 0.021 0.000 0.896 289 L HN 0.910 nan 8.230 nan 0.000 0.432 290 T N -0.969 113.597 114.554 0.020 0.000 3.007 290 T HA -0.155 4.194 4.350 -0.002 0.000 0.270 290 T C 0.897 175.611 174.700 0.023 0.000 1.107 290 T CA 0.226 62.336 62.100 0.017 0.000 1.118 290 T CB -0.225 68.649 68.868 0.009 0.000 0.889 290 T HN 0.229 nan 8.240 nan 0.000 0.506 291 E N 1.491 121.707 120.200 0.026 0.000 2.415 291 E HA 0.118 4.466 4.350 -0.002 0.000 0.263 291 E C -0.664 175.962 176.600 0.043 0.000 0.995 291 E CA -0.204 56.214 56.400 0.029 0.000 0.915 291 E CB 0.930 30.645 29.700 0.026 0.000 0.951 291 E HN 0.154 nan 8.360 nan 0.000 0.449 292 V N 6.690 126.631 119.914 0.045 0.000 2.498 292 V HA 0.344 4.462 4.120 -0.002 0.000 0.279 292 V C -0.307 175.825 176.094 0.063 0.000 1.048 292 V CA -0.263 62.076 62.300 0.065 0.000 0.967 292 V CB 0.996 32.853 31.823 0.058 0.000 0.988 292 V HN 0.600 nan 8.190 nan 0.000 0.473 293 I N 9.316 129.936 120.570 0.083 0.000 2.436 293 I HA 0.624 4.793 4.170 -0.002 0.000 0.289 293 I C -2.194 173.960 176.117 0.061 0.000 1.010 293 I CA -2.174 59.160 61.300 0.056 0.000 1.098 293 I CB 2.370 40.392 38.000 0.036 0.000 1.266 293 I HN 0.590 nan 8.210 nan 0.000 0.434 294 P HA 0.139 nan 4.420 nan 0.000 0.271 294 P C -0.845 176.448 177.300 -0.011 0.000 1.216 294 P CA -0.285 62.835 63.100 0.033 0.000 0.771 294 P CB 0.546 32.259 31.700 0.023 0.000 0.864 295 L N 0.812 122.021 121.223 -0.024 0.000 2.565 295 L HA 0.261 4.599 4.340 -0.002 0.000 0.275 295 L C 0.813 177.635 176.870 -0.080 0.000 1.137 295 L CA -0.363 54.411 54.840 -0.111 0.000 0.915 295 L CB -0.840 41.131 42.059 -0.148 0.000 1.232 295 L HN 0.252 nan 8.230 nan 0.000 0.473 296 T N 1.265 115.764 114.554 -0.091 0.000 2.856 296 T HA 0.095 4.444 4.350 -0.002 0.000 0.306 296 T C 1.269 175.930 174.700 -0.065 0.000 1.062 296 T CA 0.176 62.236 62.100 -0.066 0.000 1.083 296 T CB 0.859 69.691 68.868 -0.060 0.000 0.984 296 T HN 0.920 nan 8.240 nan 0.000 0.542 297 E N 2.373 122.545 120.200 -0.045 0.000 2.033 297 E HA -0.177 4.172 4.350 -0.002 0.000 0.199 297 E C 1.831 178.405 176.600 -0.044 0.000 1.011 297 E CA 1.694 58.072 56.400 -0.038 0.000 0.815 297 E CB -0.303 29.381 29.700 -0.027 0.000 0.755 297 E HN 0.659 nan 8.360 nan 0.000 0.451 298 E N 0.306 120.478 120.200 -0.047 0.000 2.208 298 E HA -0.000 4.348 4.350 -0.002 0.000 0.193 298 E C 2.069 178.631 176.600 -0.064 0.000 0.988 298 E CA 1.032 57.404 56.400 -0.048 0.000 0.828 298 E CB -0.139 29.536 29.700 -0.042 0.000 0.763 298 E HN 0.395 nan 8.360 nan 0.000 0.478 299 A N 1.376 124.146 122.820 -0.084 0.000 1.929 299 A HA -0.132 4.186 4.320 -0.002 0.000 0.216 299 A C 2.058 179.564 177.584 -0.131 0.000 1.176 299 A CA 0.864 52.831 52.037 -0.117 0.000 0.628 299 A CB -0.165 18.745 19.000 -0.150 0.000 0.816 299 A HN 0.041 nan 8.150 nan 0.000 0.444 300 E N -0.237 119.895 120.200 -0.114 0.000 2.077 300 E HA -0.134 4.215 4.350 -0.002 0.000 0.193 300 E C 1.962 178.525 176.600 -0.062 0.000 0.989 300 E CA 0.664 57.008 56.400 -0.093 0.000 0.800 300 E CB -0.206 29.457 29.700 -0.063 0.000 0.746 300 E HN 0.438 nan 8.360 nan 0.000 0.452 301 L N 0.985 122.176 121.223 -0.053 0.000 2.027 301 L HA -0.159 4.180 4.340 -0.002 0.000 0.206 301 L C 2.362 179.206 176.870 -0.044 0.000 1.074 301 L CA 1.546 56.363 54.840 -0.040 0.000 0.745 301 L CB -0.889 41.149 42.059 -0.034 0.000 0.898 301 L HN 0.200 nan 8.230 nan 0.000 0.433 302 E N -0.374 119.792 120.200 -0.057 0.000 2.070 302 E HA -0.296 4.052 4.350 -0.002 0.000 0.197 302 E C 2.192 178.754 176.600 -0.063 0.000 1.004 302 E CA 1.484 57.848 56.400 -0.060 0.000 0.805 302 E CB -0.048 29.608 29.700 -0.072 0.000 0.744 302 E HN 0.238 nan 8.360 nan 0.000 0.451 303 L N 0.570 121.747 121.223 -0.076 0.000 2.017 303 L HA -0.145 4.194 4.340 -0.002 0.000 0.208 303 L C 2.183 179.031 176.870 -0.038 0.000 1.073 303 L CA 2.266 57.066 54.840 -0.068 0.000 0.745 303 L CB -0.648 41.354 42.059 -0.096 0.000 0.894 303 L HN 0.132 nan 8.230 nan 0.000 0.432 304 A N -1.138 121.664 122.820 -0.030 0.000 1.930 304 A HA -0.189 4.129 4.320 -0.002 0.000 0.217 304 A C 2.179 179.750 177.584 -0.021 0.000 1.175 304 A CA 1.643 53.671 52.037 -0.016 0.000 0.627 304 A CB -0.555 18.439 19.000 -0.011 0.000 0.815 304 A HN 0.595 nan 8.150 nan 0.000 0.443 305 E N -0.069 120.114 120.200 -0.029 0.000 2.072 305 E HA -0.141 4.208 4.350 -0.002 0.000 0.191 305 E C 1.693 178.271 176.600 -0.038 0.000 0.985 305 E CA 1.000 57.383 56.400 -0.028 0.000 0.801 305 E CB -0.122 29.561 29.700 -0.029 0.000 0.750 305 E HN 0.529 nan 8.360 nan 0.000 0.452 306 N N 0.775 119.444 118.700 -0.051 0.000 2.142 306 N HA -0.108 4.631 4.740 -0.002 0.000 0.186 306 N C 1.692 177.148 175.510 -0.091 0.000 1.023 306 N CA 0.794 53.798 53.050 -0.076 0.000 0.852 306 N CB -0.170 38.267 38.487 -0.082 0.000 0.998 306 N HN 0.078 nan 8.380 nan 0.000 0.424 307 R N 1.134 121.599 120.500 -0.058 0.000 2.103 307 R HA -0.086 4.253 4.340 -0.002 0.000 0.242 307 R C 1.863 178.137 176.300 -0.044 0.000 1.142 307 R CA 1.302 57.375 56.100 -0.045 0.000 0.960 307 R CB -0.055 30.238 30.300 -0.012 0.000 0.858 307 R HN 0.422 nan 8.270 nan 0.000 0.439 308 E N -0.046 120.135 120.200 -0.032 0.000 2.150 308 E HA -0.151 4.198 4.350 -0.002 0.000 0.193 308 E C 1.933 178.523 176.600 -0.017 0.000 0.985 308 E CA 0.939 57.329 56.400 -0.016 0.000 0.814 308 E CB 0.004 29.698 29.700 -0.009 0.000 0.752 308 E HN 0.377 nan 8.360 nan 0.000 0.466 309 I N 0.824 121.370 120.570 -0.040 0.000 2.233 309 I HA -0.249 3.919 4.170 -0.002 0.000 0.243 309 I C 2.169 178.241 176.117 -0.075 0.000 1.093 309 I CA 0.946 62.235 61.300 -0.019 0.000 1.380 309 I CB -0.153 37.835 38.000 -0.019 0.000 1.067 309 I HN 0.068 nan 8.210 nan 0.000 0.413 310 L N 0.410 121.464 121.223 -0.282 0.000 2.275 310 L HA -0.163 4.176 4.340 -0.002 0.000 0.215 310 L C 2.436 179.254 176.870 -0.087 0.000 1.119 310 L CA 1.173 55.737 54.840 -0.461 0.000 0.790 310 L CB -0.601 41.203 42.059 -0.425 0.000 0.919 310 L HN 0.161 nan 8.230 nan 0.000 0.443 311 K N -0.157 120.236 120.400 -0.013 0.000 2.057 311 K HA -0.065 4.254 4.320 -0.002 0.000 0.207 311 K C 0.565 177.219 176.600 0.090 0.000 1.049 311 K CA 0.746 57.058 56.287 0.042 0.000 0.931 311 K CB 0.066 32.584 32.500 0.029 0.000 0.714 311 K HN 0.228 nan 8.250 nan 0.000 0.440 312 E N 1.064 121.330 120.200 0.111 0.000 2.318 312 E HA 0.181 4.529 4.350 -0.002 0.000 0.265 312 E C -2.252 174.461 176.600 0.188 0.000 1.069 312 E CA -2.342 54.131 56.400 0.122 0.000 0.893 312 E CB 0.161 29.913 29.700 0.088 0.000 1.076 312 E HN 0.069 nan 8.360 nan 0.000 0.414 313 P HA 0.027 nan 4.420 nan 0.000 0.271 313 P C -0.130 177.176 177.300 0.009 0.000 1.233 313 P CA -0.279 62.867 63.100 0.076 0.000 0.789 313 P CB 0.443 32.164 31.700 0.035 0.000 0.951 314 V N 2.205 122.020 119.914 -0.165 0.000 2.485 314 V HA -0.048 4.070 4.120 -0.002 0.000 0.287 314 V C 0.928 176.939 176.094 -0.139 0.000 1.022 314 V CA 0.255 62.354 62.300 -0.335 0.000 1.067 314 V CB -1.135 30.383 31.823 -0.509 0.000 0.967 314 V HN 0.591 nan 8.190 nan 0.000 0.479 315 H N 3.748 122.716 119.070 -0.169 0.000 2.690 315 H HA 0.506 5.060 4.556 -0.003 0.000 0.314 315 H C 0.961 176.226 175.328 -0.105 0.000 1.069 315 H CA 0.306 56.291 56.048 -0.104 0.000 1.436 315 H CB 0.792 30.535 29.762 -0.032 0.000 1.462 315 H HN 0.874 nan 8.280 nan 0.000 0.511 316 G N 3.149 111.813 108.800 -0.226 0.000 2.195 316 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.224 316 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.224 316 G C -0.214 174.622 174.900 -0.107 0.000 0.990 316 G CA 0.101 45.085 45.100 -0.193 0.000 0.639 316 G HN 0.767 nan 8.290 nan 0.000 0.514 317 V N 1.289 121.041 119.914 -0.269 0.000 2.383 317 V HA 0.804 4.922 4.120 -0.002 0.000 0.275 317 V C -0.601 175.235 176.094 -0.431 0.000 1.036 317 V CA -0.753 61.410 62.300 -0.227 0.000 0.889 317 V CB 0.799 32.524 31.823 -0.164 0.000 0.985 317 V HN 0.273 nan 8.190 nan 0.000 0.459 318 Y N 4.661 124.974 120.300 0.022 0.000 2.553 318 Y HA 0.392 4.940 4.550 -0.003 0.000 0.347 318 Y C -0.581 175.354 175.900 0.057 0.000 1.019 318 Y CA -0.846 57.294 58.100 0.066 0.000 1.032 318 Y CB 1.808 40.296 38.460 0.047 0.000 1.284 318 Y HN 0.669 nan 8.280 nan 0.000 0.466 319 Y N 2.984 123.374 120.300 0.150 0.000 2.436 319 Y HA 0.179 4.727 4.550 -0.003 0.000 0.336 319 Y C -0.257 175.646 175.900 0.004 0.000 1.049 319 Y CA -0.474 57.616 58.100 -0.016 0.000 1.294 319 Y CB 0.387 38.833 38.460 -0.023 0.000 1.179 319 Y HN 0.516 nan 8.280 nan 0.000 0.520 320 D N 8.883 128.907 120.400 -0.626 0.000 2.359 320 D HA 0.245 4.884 4.640 -0.002 0.000 0.230 320 D C -2.145 173.610 176.300 -0.909 0.000 1.118 320 D CA -2.571 51.103 54.000 -0.543 0.000 0.844 320 D CB 1.855 42.478 40.800 -0.296 0.000 1.059 320 D HN 0.371 nan 8.370 nan 0.000 0.493 321 P HA -0.079 nan 4.420 nan 0.000 0.228 321 P C 1.040 178.201 177.300 -0.233 0.000 1.151 321 P CA 0.720 63.544 63.100 -0.461 0.000 0.770 321 P CB 0.218 31.869 31.700 -0.083 0.000 0.786 322 S N -2.521 113.047 115.700 -0.221 0.000 2.524 322 S HA 0.119 4.588 4.470 -0.002 0.000 0.216 322 S C 0.836 175.354 174.600 -0.136 0.000 0.987 322 S CA 0.019 58.137 58.200 -0.136 0.000 0.909 322 S CB -0.369 62.764 63.200 -0.110 0.000 0.781 322 S HN 0.024 nan 8.310 nan 0.000 0.521 323 K N 1.853 122.133 120.400 -0.199 0.000 2.110 323 K HA 0.348 4.667 4.320 -0.002 0.000 0.263 323 K C -1.047 175.461 176.600 -0.153 0.000 0.975 323 K CA -0.713 55.475 56.287 -0.165 0.000 0.895 323 K CB 0.728 33.121 32.500 -0.178 0.000 1.060 323 K HN 0.208 nan 8.250 nan 0.000 0.448 324 D N 2.173 122.508 120.400 -0.108 0.000 2.382 324 D HA 0.091 4.730 4.640 -0.002 0.000 0.245 324 D C -0.059 176.146 176.300 -0.158 0.000 1.120 324 D CA 0.058 53.996 54.000 -0.102 0.000 0.890 324 D CB 0.850 41.601 40.800 -0.081 0.000 1.201 324 D HN 0.192 nan 8.370 nan 0.000 0.433 325 L N 2.353 123.461 121.223 -0.191 0.000 2.305 325 L HA 0.358 4.697 4.340 -0.002 0.000 0.281 325 L C 0.208 176.850 176.870 -0.380 0.000 1.085 325 L CA -0.620 54.035 54.840 -0.308 0.000 0.813 325 L CB 0.984 42.838 42.059 -0.341 0.000 1.157 325 L HN 0.290 nan 8.230 nan 0.000 0.436 326 I N 3.170 123.423 120.570 -0.527 0.000 2.474 326 I HA 0.756 4.925 4.170 -0.002 0.000 0.294 326 I C -0.649 174.936 176.117 -0.886 0.000 1.005 326 I CA -0.116 60.782 61.300 -0.669 0.000 1.113 326 I CB 1.757 39.431 38.000 -0.543 0.000 1.289 326 I HN 0.576 nan 8.210 nan 0.000 0.436 327 A N 6.019 128.384 122.820 -0.758 0.000 2.356 327 A HA 0.731 5.050 4.320 -0.002 0.000 0.310 327 A C -0.927 176.444 177.584 -0.355 0.000 1.075 327 A CA -0.535 51.117 52.037 -0.641 0.000 0.746 327 A CB 0.905 19.338 19.000 -0.946 0.000 1.221 327 A HN 0.759 nan 8.150 nan 0.000 0.443 328 E N 1.408 121.517 120.200 -0.151 0.000 2.199 328 E HA 0.615 4.964 4.350 -0.002 0.000 0.269 328 E C -1.228 175.433 176.600 0.101 0.000 0.899 328 E CA -0.413 55.989 56.400 0.005 0.000 0.772 328 E CB 1.969 31.705 29.700 0.060 0.000 1.155 328 E HN 0.628 nan 8.360 nan 0.000 0.408 329 I N 2.379 123.035 120.570 0.142 0.000 2.509 329 I HA 0.268 4.437 4.170 -0.002 0.000 0.293 329 I C -0.848 175.403 176.117 0.223 0.000 1.020 329 I CA -0.919 60.518 61.300 0.227 0.000 1.088 329 I CB 1.879 40.025 38.000 0.243 0.000 1.267 329 I HN 0.311 nan 8.210 nan 0.000 0.430 330 Q N 4.546 124.488 119.800 0.238 0.000 2.330 330 Q HA 0.342 4.681 4.340 -0.002 0.000 0.269 330 Q C -0.687 175.349 176.000 0.060 0.000 1.022 330 Q CA -0.749 55.137 55.803 0.139 0.000 0.796 330 Q CB 2.368 31.160 28.738 0.090 0.000 1.271 330 Q HN 0.340 nan 8.270 nan 0.000 0.450 331 K N 2.331 122.639 120.400 -0.153 0.000 2.338 331 K HA 0.037 4.355 4.320 -0.002 0.000 0.290 331 K C 0.068 176.383 176.600 -0.475 0.000 1.069 331 K CA 0.041 55.882 56.287 -0.744 0.000 0.941 331 K CB 0.609 32.688 32.500 -0.701 0.000 1.023 331 K HN 0.563 nan 8.250 nan 0.000 0.477 332 Q N 2.514 122.025 119.800 -0.482 0.000 2.403 332 Q HA 0.090 4.428 4.340 -0.002 0.000 0.203 332 Q C 0.500 176.350 176.000 -0.251 0.000 0.932 332 Q CA 0.617 56.262 55.803 -0.263 0.000 0.945 332 Q CB 0.535 29.184 28.738 -0.149 0.000 1.045 332 Q HN 1.004 nan 8.270 nan 0.000 0.511 333 G N 1.374 109.967 108.800 -0.345 0.000 2.755 333 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.686 333 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.686 333 G C -0.583 174.210 174.900 -0.179 0.000 1.427 333 G CA -0.166 44.794 45.100 -0.234 0.000 0.873 333 G HN 0.328 nan 8.290 nan 0.000 0.580 334 Q N -1.421 118.308 119.800 -0.118 0.000 2.463 334 Q HA -0.052 4.287 4.340 -0.002 0.000 0.299 334 Q C 1.628 177.597 176.000 -0.052 0.000 1.353 334 Q CA 2.027 57.789 55.803 -0.069 0.000 0.828 334 Q CB -1.665 27.040 28.738 -0.056 0.000 1.157 334 Q HN 2.838 nan 8.270 nan 0.000 0.436 335 G N -0.771 108.005 108.800 -0.038 0.000 2.187 335 G HA2 -0.338 3.620 3.960 -0.002 0.000 0.261 335 G HA3 -0.338 3.620 3.960 -0.002 0.000 0.261 335 G C -0.042 174.901 174.900 0.073 0.000 1.000 335 G CA 0.679 45.820 45.100 0.069 0.000 0.718 335 G HN 0.350 nan 8.290 nan 0.000 0.519 336 Q N -1.211 118.517 119.800 -0.120 0.000 2.256 336 Q HA 0.627 4.965 4.340 -0.002 0.000 0.257 336 Q C -0.682 175.152 176.000 -0.276 0.000 0.936 336 Q CA -0.235 55.522 55.803 -0.076 0.000 0.903 336 Q CB 1.375 30.070 28.738 -0.072 0.000 1.263 336 Q HN 0.435 nan 8.270 nan 0.000 0.440 337 W N 0.864 122.229 121.300 0.108 0.000 2.900 337 W HA 0.337 4.995 4.660 -0.002 0.000 0.336 337 W C -0.192 176.430 176.519 0.171 0.000 1.064 337 W CA -0.575 56.864 57.345 0.156 0.000 1.237 337 W CB 1.646 31.246 29.460 0.233 0.000 1.391 337 W HN 0.432 nan 8.180 nan 0.000 0.468 338 T N 0.147 114.881 114.554 0.300 0.000 2.895 338 T HA 0.815 5.163 4.350 -0.002 0.000 0.283 338 T C -1.045 173.780 174.700 0.207 0.000 1.014 338 T CA -0.626 61.576 62.100 0.170 0.000 1.037 338 T CB 1.607 70.523 68.868 0.080 0.000 1.006 338 T HN 0.438 nan 8.240 nan 0.000 0.468 339 Y N -0.527 119.785 120.300 0.020 0.000 2.571 339 Y HA 0.768 5.316 4.550 -0.003 0.000 0.341 339 Y C -1.566 174.269 175.900 -0.109 0.000 1.076 339 Y CA -1.409 56.678 58.100 -0.021 0.000 1.029 339 Y CB 1.570 40.062 38.460 0.053 0.000 1.308 339 Y HN 0.598 nan 8.280 nan 0.000 0.461 340 Q N 3.093 122.925 119.800 0.054 0.000 2.331 340 Q HA 0.656 4.994 4.340 -0.002 0.000 0.272 340 Q C -1.512 174.515 176.000 0.045 0.000 1.062 340 Q CA -0.566 55.243 55.803 0.010 0.000 0.806 340 Q CB 3.222 31.931 28.738 -0.049 0.000 1.312 340 Q HN 0.765 nan 8.270 nan 0.000 0.431 341 I N 3.343 123.946 120.570 0.056 0.000 2.378 341 I HA 0.616 4.784 4.170 -0.002 0.000 0.291 341 I C -0.989 175.078 176.117 -0.084 0.000 0.992 341 I CA -1.081 60.147 61.300 -0.120 0.000 1.154 341 I CB 0.632 38.628 38.000 -0.007 0.000 1.315 341 I HN 0.640 nan 8.210 nan 0.000 0.448 342 Y N 2.861 123.051 120.300 -0.182 0.000 2.670 342 Y HA 0.491 5.040 4.550 -0.002 0.000 0.334 342 Y C -0.199 175.580 175.900 -0.203 0.000 1.185 342 Y CA -0.978 57.017 58.100 -0.175 0.000 1.053 342 Y CB 1.065 39.452 38.460 -0.122 0.000 1.298 342 Y HN 0.442 nan 8.280 nan 0.000 0.459 343 Q N -0.292 119.551 119.800 0.072 0.000 2.481 343 Q HA 0.216 4.554 4.340 -0.002 0.000 0.219 343 Q C -0.517 175.559 176.000 0.127 0.000 0.920 343 Q CA 0.215 56.014 55.803 -0.006 0.000 0.915 343 Q CB 0.718 29.389 28.738 -0.112 0.000 1.057 343 Q HN 0.562 nan 8.270 nan 0.000 0.581 344 E N 1.797 122.069 120.200 0.119 0.000 2.175 344 E HA 0.294 4.642 4.350 -0.002 0.000 0.278 344 E C -2.502 174.084 176.600 -0.024 0.000 0.969 344 E CA -2.343 54.093 56.400 0.061 0.000 0.796 344 E CB 1.222 30.923 29.700 0.003 0.000 1.104 344 E HN -0.016 nan 8.360 nan 0.000 0.395 345 P HA -0.094 nan 4.420 nan 0.000 0.261 345 P C -0.226 176.901 177.300 -0.289 0.000 1.173 345 P CA 0.513 63.313 63.100 -0.500 0.000 0.760 345 P CB 0.017 31.683 31.700 -0.056 0.000 0.783 346 F N 0.182 119.668 119.950 -0.774 0.000 2.778 346 F HA -0.278 4.248 4.527 -0.002 0.000 0.399 346 F C 0.801 176.474 175.800 -0.211 0.000 0.604 346 F CA 1.112 58.925 58.000 -0.310 0.000 1.106 346 F CB -1.819 37.114 39.000 -0.113 0.000 1.643 346 F HN 0.352 nan 8.300 nan 0.000 0.290 347 K N 2.006 122.346 120.400 -0.100 0.000 2.187 347 K HA 0.146 4.465 4.320 -0.002 0.000 0.242 347 K C -0.051 176.547 176.600 -0.002 0.000 1.179 347 K CA -0.347 55.902 56.287 -0.064 0.000 1.097 347 K CB -0.134 32.330 32.500 -0.060 0.000 1.634 347 K HN 0.117 nan 8.250 nan 0.000 0.335 348 N N 2.714 121.424 118.700 0.017 0.000 2.440 348 N HA -0.046 4.692 4.740 -0.002 0.000 0.265 348 N C 0.882 176.420 175.510 0.047 0.000 1.239 348 N CA 0.297 53.397 53.050 0.084 0.000 0.909 348 N CB 0.805 39.365 38.487 0.123 0.000 1.066 348 N HN 0.370 nan 8.380 nan 0.000 0.474 349 L N 1.343 122.619 121.223 0.087 0.000 2.307 349 L HA 0.151 4.489 4.340 -0.002 0.000 0.211 349 L C 0.936 177.959 176.870 0.254 0.000 1.099 349 L CA 0.749 55.673 54.840 0.141 0.000 0.816 349 L CB 0.122 42.219 42.059 0.064 0.000 0.952 349 L HN 0.448 nan 8.230 nan 0.000 0.455 350 K N -0.140 120.397 120.400 0.228 0.000 2.569 350 K HA 0.314 4.632 4.320 -0.002 0.000 0.259 350 K C -1.338 175.334 176.600 0.120 0.000 0.932 350 K CA -0.362 56.052 56.287 0.211 0.000 0.833 350 K CB 1.963 34.645 32.500 0.302 0.000 1.340 350 K HN -0.074 nan 8.250 nan 0.000 0.429 351 T N -0.341 114.228 114.554 0.025 0.000 2.876 351 T HA 0.890 5.239 4.350 -0.002 0.000 0.289 351 T C 0.007 174.505 174.700 -0.336 0.000 1.014 351 T CA -0.607 61.400 62.100 -0.155 0.000 0.986 351 T CB 1.987 70.850 68.868 -0.008 0.000 1.021 351 T HN 0.692 nan 8.240 nan 0.000 0.458 352 G N 1.140 109.437 108.800 -0.839 0.000 2.619 352 G HA2 0.719 4.678 3.960 -0.002 0.000 0.305 352 G HA3 0.719 4.678 3.960 -0.002 0.000 0.305 352 G C -1.938 172.557 174.900 -0.675 0.000 1.330 352 G CA -1.148 43.493 45.100 -0.765 0.000 0.789 352 G HN 1.009 nan 8.290 nan 0.000 0.487 353 K N -1.780 118.541 120.400 -0.132 0.000 2.480 353 K HA 0.765 5.084 4.320 -0.002 0.000 0.258 353 K C -2.144 174.704 176.600 0.412 0.000 0.990 353 K CA -1.078 55.307 56.287 0.164 0.000 0.857 353 K CB 2.760 35.323 32.500 0.105 0.000 1.384 353 K HN 0.636 nan 8.250 nan 0.000 0.446 354 Y N 0.462 120.947 120.300 0.309 0.000 2.457 354 Y HA 0.659 5.207 4.550 -0.003 0.000 0.343 354 Y C -1.612 174.454 175.900 0.278 0.000 0.994 354 Y CA -0.405 57.854 58.100 0.265 0.000 1.031 354 Y CB 2.144 40.725 38.460 0.203 0.000 1.246 354 Y HN 1.009 nan 8.280 nan 0.000 0.449 363 N N 1.487 120.139 118.700 -0.079 0.000 2.477 363 N HA 0.504 5.243 4.740 -0.002 0.000 0.284 363 N C 0.168 175.665 175.510 -0.021 0.000 1.182 363 N CA -0.402 52.605 53.050 -0.070 0.000 0.949 363 N CB 0.882 39.284 38.487 -0.140 0.000 1.204 363 N HN -0.135 nan 8.380 nan 0.000 0.526 364 D N 0.158 120.597 120.400 0.066 0.000 2.126 364 D HA -0.164 4.474 4.640 -0.002 0.000 0.190 364 D C 1.723 178.097 176.300 0.123 0.000 1.001 364 D CA 1.370 55.505 54.000 0.225 0.000 0.841 364 D CB -0.323 40.609 40.800 0.219 0.000 0.949 364 D HN 0.395 nan 8.370 nan 0.000 0.446 365 V N 0.661 120.583 119.914 0.012 0.000 2.307 365 V HA -0.206 3.913 4.120 -0.002 0.000 0.245 365 V C 2.433 178.425 176.094 -0.169 0.000 1.045 365 V CA 1.624 63.940 62.300 0.026 0.000 1.024 365 V CB -0.484 31.407 31.823 0.113 0.000 0.651 365 V HN 0.181 nan 8.190 nan 0.000 0.449 366 K N -0.010 120.067 120.400 -0.540 0.000 2.032 366 K HA -0.267 4.051 4.320 -0.002 0.000 0.209 366 K C 2.297 178.696 176.600 -0.334 0.000 1.048 366 K CA 1.978 57.784 56.287 -0.802 0.000 0.927 366 K CB -0.162 31.732 32.500 -1.010 0.000 0.712 366 K HN 0.524 nan 8.250 nan 0.000 0.441 367 Q N 0.245 119.917 119.800 -0.214 0.000 2.084 367 Q HA -0.173 4.165 4.340 -0.002 0.000 0.202 367 Q C 2.159 177.826 176.000 -0.556 0.000 0.978 367 Q CA 1.395 57.105 55.803 -0.155 0.000 0.844 367 Q CB -0.122 28.683 28.738 0.111 0.000 0.898 367 Q HN 0.251 nan 8.270 nan 0.000 0.426 368 L N 0.703 121.523 121.223 -0.673 0.000 2.056 368 L HA -0.165 4.173 4.340 -0.002 0.000 0.207 368 L C 2.461 179.134 176.870 -0.327 0.000 1.078 368 L CA 2.379 56.773 54.840 -0.744 0.000 0.749 368 L CB -0.936 40.836 42.059 -0.478 0.000 0.901 368 L HN 0.362 nan 8.230 nan 0.000 0.433 369 T N -3.818 110.694 114.554 -0.070 0.000 2.788 369 T HA -0.196 4.153 4.350 -0.002 0.000 0.268 369 T C 1.717 176.169 174.700 -0.413 0.000 1.044 369 T CA 1.485 63.606 62.100 0.035 0.000 1.139 369 T CB -0.547 68.395 68.868 0.123 0.000 0.867 369 T HN 0.472 nan 8.240 nan 0.000 0.454 370 E N 1.395 121.267 120.200 -0.547 0.000 2.077 370 E HA 0.045 4.394 4.350 -0.002 0.000 0.193 370 E C 2.630 178.543 176.600 -1.145 0.000 0.989 370 E CA 1.035 56.926 56.400 -0.847 0.000 0.800 370 E CB -0.378 29.039 29.700 -0.470 0.000 0.746 370 E HN 0.685 nan 8.360 nan 0.000 0.452 371 A N 0.714 122.876 122.820 -1.096 0.000 1.858 371 A HA -0.154 4.164 4.320 -0.002 0.000 0.216 371 A C 2.494 179.674 177.584 -0.673 0.000 1.190 371 A CA 1.256 52.738 52.037 -0.925 0.000 0.617 371 A CB -0.805 17.812 19.000 -0.638 0.000 0.827 371 A HN 0.123 nan 8.150 nan 0.000 0.443 372 V N 0.140 119.672 119.914 -0.637 0.000 2.252 372 V HA -0.390 3.729 4.120 -0.002 0.000 0.249 372 V C 2.713 178.479 176.094 -0.546 0.000 1.056 372 V CA 2.514 64.369 62.300 -0.740 0.000 1.022 372 V CB -1.057 30.399 31.823 -0.611 0.000 0.641 372 V HN 0.664 nan 8.190 nan 0.000 0.445 373 Q N -0.373 118.998 119.800 -0.715 0.000 2.050 373 Q HA -0.260 4.079 4.340 -0.002 0.000 0.202 373 Q C 2.439 178.125 176.000 -0.524 0.000 0.980 373 Q CA 1.931 57.231 55.803 -0.838 0.000 0.840 373 Q CB -0.310 27.213 28.738 -2.026 0.000 0.898 373 Q HN 0.589 nan 8.270 nan 0.000 0.424 374 K N 0.998 121.059 120.400 -0.565 0.000 2.032 374 K HA -0.197 4.122 4.320 -0.002 0.000 0.209 374 K C 1.967 178.449 176.600 -0.196 0.000 1.048 374 K CA 1.464 57.664 56.287 -0.145 0.000 0.927 374 K CB -0.161 32.237 32.500 -0.170 0.000 0.712 374 K HN 0.151 nan 8.250 nan 0.000 0.441 375 I N 0.978 121.351 120.570 -0.330 0.000 2.226 375 I HA -0.255 3.913 4.170 -0.002 0.000 0.245 375 I C 2.233 178.286 176.117 -0.107 0.000 1.100 375 I CA 1.524 62.625 61.300 -0.332 0.000 1.374 375 I CB -0.467 37.321 38.000 -0.353 0.000 1.057 375 I HN 0.223 nan 8.210 nan 0.000 0.413 376 T N -0.242 114.315 114.554 0.005 0.000 2.746 376 T HA -0.168 4.181 4.350 -0.002 0.000 0.267 376 T C 1.930 176.509 174.700 -0.203 0.000 1.039 376 T CA 2.019 64.050 62.100 -0.114 0.000 1.142 376 T CB -0.562 68.164 68.868 -0.237 0.000 0.866 376 T HN 0.356 nan 8.240 nan 0.000 0.444 377 T N 2.213 116.787 114.554 0.034 0.000 2.720 377 T HA -0.119 4.230 4.350 -0.002 0.000 0.268 377 T C 1.954 176.697 174.700 0.072 0.000 1.037 377 T CA 1.313 63.548 62.100 0.226 0.000 1.144 377 T CB -0.287 68.887 68.868 0.510 0.000 0.864 377 T HN 0.558 nan 8.240 nan 0.000 0.444 378 E N 0.750 120.887 120.200 -0.106 0.000 2.047 378 E HA -0.084 4.264 4.350 -0.002 0.000 0.191 378 E C 2.521 179.002 176.600 -0.198 0.000 0.987 378 E CA 1.054 57.287 56.400 -0.279 0.000 0.799 378 E CB -0.229 29.090 29.700 -0.634 0.000 0.752 378 E HN 0.317 nan 8.360 nan 0.000 0.449 379 S N 0.614 116.217 115.700 -0.163 0.000 2.370 379 S HA -0.174 4.295 4.470 -0.002 0.000 0.226 379 S C 1.991 176.466 174.600 -0.207 0.000 1.033 379 S CA 0.967 59.137 58.200 -0.050 0.000 1.011 379 S CB -0.198 63.004 63.200 0.003 0.000 0.852 379 S HN 0.156 nan 8.310 nan 0.000 0.457 380 I N 0.655 121.020 120.570 -0.341 0.000 2.202 380 I HA -0.126 4.042 4.170 -0.002 0.000 0.242 380 I C 2.302 178.174 176.117 -0.409 0.000 1.091 380 I CA 0.922 61.906 61.300 -0.526 0.000 1.368 380 I CB -0.400 37.181 38.000 -0.699 0.000 1.058 380 I HN 0.167 nan 8.210 nan 0.000 0.410 381 V N 1.214 120.960 119.914 -0.279 0.000 2.287 381 V HA -0.289 3.829 4.120 -0.002 0.000 0.248 381 V C 2.241 178.247 176.094 -0.145 0.000 1.053 381 V CA 2.151 64.368 62.300 -0.137 0.000 1.027 381 V CB -0.466 31.418 31.823 0.101 0.000 0.646 381 V HN 0.337 nan 8.190 nan 0.000 0.447 382 I N -1.899 118.427 120.570 -0.405 0.000 2.277 382 I HA -0.150 4.018 4.170 -0.002 0.000 0.243 382 I C 2.123 177.613 176.117 -1.045 0.000 1.094 382 I CA 1.514 62.324 61.300 -0.816 0.000 1.393 382 I CB -0.306 36.856 38.000 -1.396 0.000 1.078 382 I HN 0.351 nan 8.210 nan 0.000 0.417 383 W N -0.027 120.874 121.300 -0.664 0.000 2.865 383 W HA 0.417 5.076 4.660 -0.002 0.000 0.300 383 W C 1.389 177.202 176.519 -1.176 0.000 1.096 383 W CA 0.575 57.324 57.345 -0.993 0.000 1.524 383 W CB -0.262 28.562 29.460 -1.060 0.000 0.991 383 W HN 0.275 nan 8.180 nan 0.000 0.571 384 G N 2.043 110.288 108.800 -0.924 0.000 2.149 384 G HA2 -0.260 3.698 3.960 -0.002 0.000 0.235 384 G HA3 -0.260 3.698 3.960 -0.002 0.000 0.235 384 G C 0.009 174.802 174.900 -0.179 0.000 1.018 384 G CA 0.317 45.125 45.100 -0.487 0.000 0.728 384 G HN 0.169 nan 8.290 nan 0.000 0.508 385 K N -0.257 119.999 120.400 -0.239 0.000 2.532 385 K HA 0.605 4.924 4.320 -0.002 0.000 0.265 385 K C 0.078 176.553 176.600 -0.208 0.000 0.948 385 K CA -0.212 56.008 56.287 -0.111 0.000 0.842 385 K CB 1.926 34.453 32.500 0.044 0.000 1.392 385 K HN 0.331 nan 8.250 nan 0.000 0.436 386 T N -0.478 113.977 114.554 -0.165 0.000 2.907 386 T HA 0.556 4.904 4.350 -0.002 0.000 0.284 386 T C -2.442 172.162 174.700 -0.161 0.000 1.004 386 T CA -1.740 60.245 62.100 -0.193 0.000 1.063 386 T CB 1.321 70.085 68.868 -0.173 0.000 0.992 386 T HN 0.213 nan 8.240 nan 0.000 0.483 387 P HA 0.387 nan 4.420 nan 0.000 0.285 387 P C -0.915 176.143 177.300 -0.403 0.000 1.269 387 P CA -0.983 61.880 63.100 -0.396 0.000 0.844 387 P CB 0.872 32.203 31.700 -0.615 0.000 1.094 388 K N 1.899 122.085 120.400 -0.357 0.000 2.297 388 K HA 0.285 4.604 4.320 -0.002 0.000 0.286 388 K C -0.927 175.458 176.600 -0.358 0.000 1.053 388 K CA -0.379 55.765 56.287 -0.239 0.000 0.940 388 K CB -0.035 32.361 32.500 -0.172 0.000 1.019 388 K HN 0.281 nan 8.250 nan 0.000 0.475 389 F N 3.181 123.042 119.950 -0.148 0.000 2.394 389 F HA 0.254 4.779 4.527 -0.003 0.000 0.340 389 F C 0.702 176.370 175.800 -0.220 0.000 1.105 389 F CA -0.369 57.525 58.000 -0.177 0.000 1.124 389 F CB 1.259 40.163 39.000 -0.159 0.000 1.145 389 F HN 0.257 nan 8.300 nan 0.000 0.505 390 K N 5.136 125.511 120.400 -0.042 0.000 2.296 390 K HA 0.359 4.678 4.320 -0.002 0.000 0.257 390 K C -0.949 175.609 176.600 -0.071 0.000 1.088 390 K CA -0.248 55.995 56.287 -0.074 0.000 0.980 390 K CB 0.457 32.934 32.500 -0.039 0.000 1.430 390 K HN 0.519 nan 8.250 nan 0.000 0.441 391 L N 5.165 126.261 121.223 -0.212 0.000 2.313 391 L HA 0.204 4.543 4.340 -0.002 0.000 0.282 391 L C -1.721 175.118 176.870 -0.052 0.000 1.092 391 L CA -1.844 52.842 54.840 -0.256 0.000 0.831 391 L CB 0.459 42.110 42.059 -0.680 0.000 1.159 391 L HN 0.299 nan 8.230 nan 0.000 0.442 392 P HA 0.265 nan 4.420 nan 0.000 0.220 392 P C -0.529 176.848 177.300 0.129 0.000 1.806 392 P CA 0.285 63.446 63.100 0.102 0.000 0.976 392 P CB 0.326 32.111 31.700 0.143 0.000 1.952 393 I N -1.010 119.641 120.570 0.135 0.000 2.908 393 I HA 0.237 4.405 4.170 -0.002 0.000 0.300 393 I C -0.900 175.275 176.117 0.096 0.000 1.385 393 I CA -1.135 60.250 61.300 0.141 0.000 1.004 393 I CB 2.980 41.084 38.000 0.172 0.000 1.309 393 I HN -0.141 nan 8.210 nan 0.000 0.449 394 Q N 5.516 125.329 119.800 0.022 0.000 2.297 394 Q HA 0.069 4.408 4.340 -0.002 0.000 0.267 394 Q C 0.876 176.667 176.000 -0.350 0.000 1.006 394 Q CA 0.176 55.930 55.803 -0.083 0.000 0.896 394 Q CB 1.322 30.058 28.738 -0.003 0.000 1.186 394 Q HN 0.671 nan 8.270 nan 0.000 0.392 395 K N 3.671 123.622 120.400 -0.748 0.000 2.071 395 K HA -0.323 3.996 4.320 -0.002 0.000 0.217 395 K C 1.073 177.295 176.600 -0.629 0.000 1.054 395 K CA 2.519 57.974 56.287 -1.387 0.000 0.937 395 K CB 0.123 32.177 32.500 -0.743 0.000 0.719 395 K HN 0.663 nan 8.250 nan 0.000 0.454 396 E N -0.083 119.985 120.200 -0.220 0.000 2.058 396 E HA -0.153 4.196 4.350 -0.002 0.000 0.194 396 E C 2.060 178.690 176.600 0.049 0.000 0.997 396 E CA 2.170 58.588 56.400 0.030 0.000 0.801 396 E CB -0.496 29.301 29.700 0.161 0.000 0.746 396 E HN 0.441 nan 8.360 nan 0.000 0.450 397 T N 0.510 115.115 114.554 0.086 0.000 2.684 397 T HA -0.203 4.145 4.350 -0.002 0.000 0.267 397 T C 1.375 176.241 174.700 0.277 0.000 1.036 397 T CA 1.311 63.560 62.100 0.249 0.000 1.148 397 T CB -0.478 68.527 68.868 0.227 0.000 0.863 397 T HN 0.393 nan 8.240 nan 0.000 0.436 398 W N 2.157 123.416 121.300 -0.069 0.000 2.354 398 W HA -0.115 4.543 4.660 -0.003 0.000 0.315 398 W C 1.922 178.386 176.519 -0.091 0.000 1.206 398 W CA 1.153 58.446 57.345 -0.087 0.000 1.290 398 W CB -0.187 29.156 29.460 -0.195 0.000 1.152 398 W HN 0.200 nan 8.180 nan 0.000 0.489 399 E N -0.085 119.961 120.200 -0.258 0.000 2.209 399 E HA -0.163 4.185 4.350 -0.002 0.000 0.196 399 E C 1.997 178.193 176.600 -0.673 0.000 0.993 399 E CA 2.020 58.036 56.400 -0.640 0.000 0.819 399 E CB -0.606 28.195 29.700 -1.499 0.000 0.745 399 E HN 0.287 nan 8.360 nan 0.000 0.477 400 T N -0.839 113.497 114.554 -0.362 0.000 2.809 400 T HA -0.095 4.253 4.350 -0.002 0.000 0.260 400 T C 1.397 175.701 174.700 -0.659 0.000 1.039 400 T CA 1.065 62.940 62.100 -0.375 0.000 1.141 400 T CB -0.243 68.379 68.868 -0.410 0.000 0.869 400 T HN 0.310 nan 8.240 nan 0.000 0.437 401 W N 0.841 122.033 121.300 -0.181 0.000 2.907 401 W HA 0.265 4.923 4.660 -0.003 0.000 0.271 401 W C 2.103 178.387 176.519 -0.392 0.000 1.253 401 W CA -1.108 56.106 57.345 -0.219 0.000 1.501 401 W CB -0.348 29.114 29.460 0.003 0.000 1.047 401 W HN 0.319 nan 8.180 nan 0.000 0.610 402 W N 1.994 122.914 121.300 -0.634 0.000 2.325 402 W HA -0.254 4.405 4.660 -0.003 0.000 0.299 402 W C 1.447 177.723 176.519 -0.405 0.000 1.215 402 W CA 2.423 59.249 57.345 -0.865 0.000 1.244 402 W CB -1.914 26.494 29.460 -1.752 0.000 1.140 402 W HN -0.039 nan 8.180 nan 0.000 0.523 403 T N -0.851 112.884 114.554 -1.364 0.000 2.962 403 T HA -0.181 4.168 4.350 -0.002 0.000 0.270 403 T C 1.444 175.834 174.700 -0.516 0.000 1.088 403 T CA 1.653 63.062 62.100 -1.152 0.000 1.127 403 T CB -0.475 67.658 68.868 -1.226 0.000 0.883 403 T HN 0.108 nan 8.240 nan 0.000 0.493 404 E N 0.651 120.538 120.200 -0.523 0.000 2.204 404 E HA -0.026 4.323 4.350 -0.002 0.000 0.194 404 E C 0.832 177.047 176.600 -0.641 0.000 0.989 404 E CA 0.996 57.043 56.400 -0.589 0.000 0.824 404 E CB -0.165 29.053 29.700 -0.803 0.000 0.756 404 E HN 0.843 nan 8.360 nan 0.000 0.477 405 Y N -2.734 117.568 120.300 0.002 0.000 2.430 405 Y HA 0.199 4.747 4.550 -0.003 0.000 0.254 405 Y C 0.468 176.406 175.900 0.063 0.000 1.088 405 Y CA -0.926 57.190 58.100 0.027 0.000 1.267 405 Y CB -0.267 38.199 38.460 0.010 0.000 1.204 405 Y HN -0.005 nan 8.280 nan 0.000 0.515 406 W N 3.674 124.953 121.300 -0.035 0.000 2.231 406 W HA -0.012 4.646 4.660 -0.002 0.000 0.341 406 W C 0.361 176.885 176.519 0.007 0.000 1.298 406 W CA 1.060 58.399 57.345 -0.009 0.000 1.266 406 W CB 0.959 30.406 29.460 -0.022 0.000 1.172 406 W HN 0.223 nan 8.180 nan 0.000 0.568 407 Q N 2.949 122.616 119.800 -0.222 0.000 2.171 407 Q HA 0.141 4.479 4.340 -0.002 0.000 0.250 407 Q C 0.533 176.439 176.000 -0.158 0.000 0.791 407 Q CA 0.032 55.796 55.803 -0.065 0.000 0.950 407 Q CB 0.753 29.538 28.738 0.079 0.000 1.151 407 Q HN 0.462 nan 8.270 nan 0.000 0.480 408 A N 1.187 123.691 122.820 -0.526 0.000 2.366 408 A HA 0.267 4.586 4.320 -0.002 0.000 0.249 408 A C 1.352 178.814 177.584 -0.203 0.000 1.084 408 A CA 0.556 52.218 52.037 -0.625 0.000 0.794 408 A CB 0.334 18.413 19.000 -1.534 0.000 1.034 408 A HN 0.268 nan 8.150 nan 0.000 0.491 409 T N -1.541 112.795 114.554 -0.362 0.000 3.043 409 T HA 0.056 4.405 4.350 -0.002 0.000 0.263 409 T C 0.613 175.390 174.700 0.128 0.000 1.094 409 T CA 0.545 62.611 62.100 -0.058 0.000 1.127 409 T CB -0.304 68.539 68.868 -0.040 0.000 0.905 409 T HN 0.699 nan 8.240 nan 0.000 0.490 410 W N 0.673 122.205 121.300 0.387 0.000 2.578 410 W HA 0.755 5.413 4.660 -0.003 0.000 0.364 410 W C -1.114 175.678 176.519 0.454 0.000 1.144 410 W CA -1.777 55.776 57.345 0.347 0.000 1.242 410 W CB 0.612 30.257 29.460 0.309 0.000 1.382 410 W HN -0.092 nan 8.180 nan 0.000 0.625 411 I N 2.593 123.543 120.570 0.633 0.000 2.512 411 I HA 0.233 4.402 4.170 -0.002 0.000 0.287 411 I C -2.120 174.034 176.117 0.062 0.000 1.069 411 I CA -2.229 59.207 61.300 0.227 0.000 1.056 411 I CB 2.123 39.968 38.000 -0.259 0.000 1.229 411 I HN -0.010 nan 8.210 nan 0.000 0.429 412 P HA 0.233 nan 4.420 nan 0.000 0.276 412 P C -0.851 176.252 177.300 -0.329 0.000 1.261 412 P CA -0.464 62.637 63.100 0.002 0.000 0.800 412 P CB 0.799 32.687 31.700 0.314 0.000 1.066 413 E N 0.332 120.414 120.200 -0.198 0.000 2.354 413 E HA 0.206 4.554 4.350 -0.002 0.000 0.269 413 E C -0.575 175.927 176.600 -0.164 0.000 1.036 413 E CA 0.357 56.580 56.400 -0.296 0.000 0.876 413 E CB 0.354 29.963 29.700 -0.152 0.000 1.009 413 E HN 0.464 nan 8.360 nan 0.000 0.416 414 W N 0.800 121.982 121.300 -0.197 0.000 3.107 414 W HA 0.486 5.144 4.660 -0.002 0.000 0.331 414 W C -0.808 175.412 176.519 -0.499 0.000 1.204 414 W CA -1.115 56.007 57.345 -0.372 0.000 1.184 414 W CB 0.287 29.400 29.460 -0.579 0.000 1.421 414 W HN 0.423 nan 8.180 nan 0.000 0.544 415 E N 0.998 121.013 120.200 -0.308 0.000 2.343 415 E HA 0.682 5.031 4.350 -0.002 0.000 0.270 415 E C -1.810 174.403 176.600 -0.645 0.000 0.895 415 E CA -1.038 55.143 56.400 -0.365 0.000 0.767 415 E CB 2.222 31.852 29.700 -0.117 0.000 1.248 415 E HN 0.284 nan 8.360 nan 0.000 0.440 416 F N 1.414 121.352 119.950 -0.020 0.000 2.404 416 F HA 0.461 4.987 4.527 -0.002 0.000 0.354 416 F C -0.055 175.736 175.800 -0.014 0.000 1.122 416 F CA -0.789 57.176 58.000 -0.059 0.000 1.080 416 F CB 1.734 40.699 39.000 -0.057 0.000 1.131 416 F HN 0.236 nan 8.300 nan 0.000 0.471 417 V N 3.841 123.819 119.914 0.107 0.000 2.864 417 V HA 0.461 4.579 4.120 -0.002 0.000 0.314 417 V C -0.790 175.357 176.094 0.087 0.000 1.073 417 V CA -0.894 61.455 62.300 0.082 0.000 0.956 417 V CB 2.251 34.101 31.823 0.044 0.000 1.023 417 V HN 0.653 nan 8.190 nan 0.000 0.435 418 N N 2.595 121.341 118.700 0.077 0.000 2.462 418 N HA 0.258 4.997 4.740 -0.002 0.000 0.242 418 N C -0.390 175.154 175.510 0.057 0.000 1.010 418 N CA -0.143 52.945 53.050 0.064 0.000 0.939 418 N CB 1.336 39.857 38.487 0.057 0.000 1.127 418 N HN 0.643 nan 8.380 nan 0.000 0.509 419 T N 3.940 118.524 114.554 0.051 0.000 2.793 419 T HA 0.100 4.448 4.350 -0.002 0.000 0.289 419 T C -2.045 172.664 174.700 0.015 0.000 0.956 419 T CA -0.442 61.684 62.100 0.043 0.000 1.177 419 T CB 0.060 68.953 68.868 0.042 0.000 0.897 419 T HN 0.235 nan 8.240 nan 0.000 0.533 420 P HA 0.112 nan 4.420 nan 0.000 0.264 420 P C -1.559 175.674 177.300 -0.111 0.000 1.193 420 P CA -1.354 61.732 63.100 -0.024 0.000 0.763 420 P CB 0.275 31.986 31.700 0.018 0.000 0.810 421 P HA -0.158 nan 4.420 nan 0.000 0.217 421 P C 1.228 178.325 177.300 -0.338 0.000 1.148 421 P CA 1.371 64.359 63.100 -0.187 0.000 0.828 421 P CB 0.136 31.747 31.700 -0.148 0.000 0.783 422 L N -0.023 120.888 121.223 -0.520 0.000 2.044 422 L HA -0.101 4.238 4.340 -0.002 0.000 0.205 422 L C 2.846 178.929 176.870 -1.312 0.000 1.075 422 L CA 1.285 55.483 54.840 -1.070 0.000 0.747 422 L CB -1.312 39.882 42.059 -1.442 0.000 0.903 422 L HN -0.115 nan 8.230 nan 0.000 0.435 423 V N -1.912 117.538 119.914 -0.773 0.000 2.546 423 V HA -0.291 3.828 4.120 -0.002 0.000 0.254 423 V C 2.504 178.529 176.094 -0.115 0.000 1.076 423 V CA 1.887 64.011 62.300 -0.294 0.000 1.087 423 V CB -0.746 31.169 31.823 0.154 0.000 0.674 423 V HN 0.444 nan 8.190 nan 0.000 0.470 424 K N -0.028 120.272 120.400 -0.167 0.000 2.025 424 K HA -0.118 4.200 4.320 -0.002 0.000 0.207 424 K C 2.172 178.704 176.600 -0.112 0.000 1.049 424 K CA 1.960 58.200 56.287 -0.079 0.000 0.933 424 K CB -0.310 32.124 32.500 -0.109 0.000 0.714 424 K HN 0.531 nan 8.250 nan 0.000 0.438 425 L N 0.528 121.592 121.223 -0.266 0.000 2.093 425 L HA -0.136 4.203 4.340 -0.002 0.000 0.208 425 L C 2.094 178.889 176.870 -0.126 0.000 1.085 425 L CA 1.350 56.056 54.840 -0.225 0.000 0.755 425 L CB -0.398 41.471 42.059 -0.317 0.000 0.904 425 L HN 0.298 nan 8.230 nan 0.000 0.435 426 W N -1.443 119.655 121.300 -0.336 0.000 2.425 426 W HA -0.116 4.543 4.660 -0.002 0.000 0.277 426 W C 1.375 177.596 176.519 -0.496 0.000 1.231 426 W CA 0.415 57.413 57.345 -0.579 0.000 1.248 426 W CB -0.891 27.768 29.460 -1.336 0.000 1.117 426 W HN 0.195 nan 8.180 nan 0.000 0.568 427 Y N 0.871 121.195 120.300 0.041 0.000 2.683 427 Y HA 0.231 4.780 4.550 -0.002 0.000 0.297 427 Y C 1.031 176.968 175.900 0.062 0.000 1.147 427 Y CA 0.268 58.424 58.100 0.093 0.000 1.274 427 Y CB -0.789 37.731 38.460 0.101 0.000 1.143 427 Y HN 0.060 nan 8.280 nan 0.000 0.527 428 Q N 0.000 119.885 119.800 0.142 0.000 2.315 428 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 428 Q CA 0.000 55.853 55.803 0.083 0.000 1.022 428 Q CB 0.000 28.792 28.738 0.090 0.000 1.108 428 Q HN 0.000 nan 8.270 nan 0.000 0.481