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 1c1c_1_B DATA FIRST_RESID 5 DATA SEQUENCE IETVPVKLKP GMDGPKVKQW PLTEEKIKAL VEICTEMEKE GKISKIGPEN DATA SEQUENCE PYNTPVFAIK KKDSTKWRKL VDFRELNKRT QDFWXXXXGI PHPAGLKKKK DATA SEQUENCE SVTVLDVGDA YFSVPLDEDF RKYTAFTIPS INNETPGIRY QYNVLPQGWK DATA SEQUENCE GSPAIFQSSM TKILEPFRKQ NPDIVIYQYM DDLYVGSDLE IGQHRTKIEE DATA SEQUENCE LRQHLLRWGL TXXXXXXXXX XXXXXXXYEL HPDKWTVQPI VLPEKDSWTV DATA SEQUENCE NDIQKLVGKL NWASQIYPGI KVRQLCKLLR GTKALTEVIP LTEEAELELA DATA SEQUENCE ENREILKEPV HGVYYDPSKD LIAEIQKQGQ GQWTYQIYQE PFKNLKTGKY DATA SEQUENCE ARMRGAHTND VKQLTEAVQK ITTESIVIWG KTPKFKLPIQ KETWETWWTE DATA SEQUENCE YWQATWIPEW EFVNTPPLVK LWYQLEKEPI VGAETF 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 0.000 176.129 176.117 0.019 0.000 1.063 5 I CA 0.000 61.312 61.300 0.020 0.000 1.566 5 I CB 0.000 38.012 38.000 0.019 0.000 1.214 6 E N 2.368 122.579 120.200 0.018 0.000 2.250 6 E HA 0.441 4.793 4.350 0.004 0.000 0.269 6 E C -0.926 175.688 176.600 0.023 0.000 1.018 6 E CA -0.137 56.275 56.400 0.019 0.000 0.873 6 E CB 1.884 31.593 29.700 0.015 0.000 1.134 6 E HN 0.599 nan 8.360 nan 0.000 0.403 7 T N -1.575 112.995 114.554 0.027 0.000 2.743 7 T HA 0.303 4.655 4.350 0.004 0.000 0.293 7 T C 0.177 174.895 174.700 0.030 0.000 0.945 7 T CA -0.792 61.329 62.100 0.035 0.000 1.030 7 T CB 0.845 69.740 68.868 0.044 0.000 0.912 7 T HN 0.151 nan 8.240 nan 0.000 0.483 8 V N 6.683 126.610 119.914 0.022 0.000 2.455 8 V HA 0.363 4.485 4.120 0.004 0.000 0.273 8 V C -2.010 174.104 176.094 0.033 0.000 1.045 8 V CA -2.274 60.035 62.300 0.016 0.000 0.976 8 V CB 0.373 32.188 31.823 -0.013 0.000 0.993 8 V HN 0.868 nan 8.190 nan 0.000 0.475 9 P HA 0.083 nan 4.420 nan 0.000 0.262 9 P C -0.652 176.686 177.300 0.063 0.000 1.199 9 P CA 0.354 63.489 63.100 0.059 0.000 0.763 9 P CB 0.769 32.503 31.700 0.056 0.000 0.790 10 V N 5.072 125.019 119.914 0.055 0.000 2.769 10 V HA 0.508 4.630 4.120 0.004 0.000 0.312 10 V C 0.467 176.598 176.094 0.060 0.000 1.058 10 V CA -0.486 61.810 62.300 -0.007 0.000 0.952 10 V CB 2.045 33.742 31.823 -0.210 0.000 1.019 10 V HN 0.513 nan 8.190 nan 0.000 0.445 11 K N 2.488 122.917 120.400 0.048 0.000 2.536 11 K HA 0.630 4.952 4.320 0.004 0.000 0.269 11 K C -1.333 175.344 176.600 0.129 0.000 0.965 11 K CA -0.894 55.501 56.287 0.179 0.000 0.860 11 K CB 2.577 35.139 32.500 0.102 0.000 1.423 11 K HN 0.386 nan 8.250 nan 0.000 0.438 12 L N 1.504 122.809 121.223 0.136 0.000 2.479 12 L HA 0.268 4.610 4.340 0.004 0.000 0.248 12 L C 0.554 177.394 176.870 -0.052 0.000 1.205 12 L CA -0.486 54.361 54.840 0.011 0.000 0.817 12 L CB 0.208 42.176 42.059 -0.152 0.000 1.162 12 L HN 0.362 nan 8.230 nan 0.000 0.486 13 K N 0.899 121.252 120.400 -0.079 0.000 2.355 13 K HA 0.181 4.503 4.320 0.004 0.000 0.270 13 K C -2.257 174.308 176.600 -0.059 0.000 1.003 13 K CA -1.559 54.677 56.287 -0.086 0.000 0.957 13 K CB 0.037 32.486 32.500 -0.085 0.000 0.939 13 K HN 0.233 nan 8.250 nan 0.000 0.482 14 P HA -0.138 nan 4.420 nan 0.000 0.256 14 P C 0.625 177.911 177.300 -0.024 0.000 1.173 14 P CA 1.255 64.338 63.100 -0.029 0.000 0.768 14 P CB 0.179 31.863 31.700 -0.026 0.000 0.758 15 G N 2.531 111.321 108.800 -0.016 0.000 2.241 15 G HA2 -0.227 3.735 3.960 0.004 0.000 0.244 15 G HA3 -0.227 3.735 3.960 0.004 0.000 0.244 15 G C 0.221 175.110 174.900 -0.017 0.000 0.998 15 G CA -0.412 44.682 45.100 -0.010 0.000 0.621 15 G HN 0.407 nan 8.290 nan 0.000 0.519 16 M N 1.220 120.796 119.600 -0.040 0.000 2.233 16 M HA 0.540 5.022 4.480 0.004 0.000 0.350 16 M C 0.118 176.360 176.300 -0.096 0.000 1.176 16 M CA -0.209 55.055 55.300 -0.060 0.000 1.150 16 M CB 0.901 33.452 32.600 -0.080 0.000 1.530 16 M HN 0.335 nan 8.290 nan 0.000 0.459 17 D N 0.614 120.967 120.400 -0.078 0.000 2.414 17 D HA 0.611 5.253 4.640 0.004 0.000 0.241 17 D C 0.006 176.189 176.300 -0.195 0.000 1.008 17 D CA -0.246 53.708 54.000 -0.077 0.000 1.001 17 D CB 1.377 42.235 40.800 0.098 0.000 1.277 17 D HN 0.689 nan 8.370 nan 0.000 0.538 18 G N 0.773 109.357 108.800 -0.360 0.000 2.554 18 G HA2 0.298 4.260 3.960 0.004 0.000 0.238 18 G HA3 0.298 4.260 3.960 0.004 0.000 0.238 18 G C -2.151 172.787 174.900 0.063 0.000 1.259 18 G CA -0.816 43.977 45.100 -0.513 0.000 0.843 18 G HN 0.471 nan 8.290 nan 0.000 0.582 19 P HA 0.193 nan 4.420 nan 0.000 0.271 19 P C -0.640 176.789 177.300 0.214 0.000 1.216 19 P CA 0.000 63.178 63.100 0.129 0.000 0.776 19 P CB 1.084 32.849 31.700 0.108 0.000 0.881 20 K N 1.438 121.928 120.400 0.150 0.000 3.239 20 K HA 0.249 4.572 4.320 0.004 0.000 0.204 20 K C -0.438 176.202 176.600 0.066 0.000 1.126 20 K CA -0.444 55.910 56.287 0.111 0.000 0.948 20 K CB 0.837 33.388 32.500 0.084 0.000 0.818 20 K HN 0.224 nan 8.250 nan 0.000 0.480 21 V N 1.583 121.532 119.914 0.059 0.000 2.614 21 V HA 0.092 4.214 4.120 0.004 0.000 0.291 21 V C 0.640 176.731 176.094 -0.006 0.000 1.049 21 V CA -0.519 61.803 62.300 0.037 0.000 1.038 21 V CB 0.435 32.280 31.823 0.037 0.000 0.980 21 V HN 0.307 nan 8.190 nan 0.000 0.481 22 K N 2.556 122.961 120.400 0.009 0.000 2.276 22 K HA 0.239 4.561 4.320 0.004 0.000 0.259 22 K C -0.020 176.522 176.600 -0.096 0.000 1.001 22 K CA -0.444 55.835 56.287 -0.014 0.000 0.927 22 K CB 0.345 32.863 32.500 0.030 0.000 0.969 22 K HN 0.651 nan 8.250 nan 0.000 0.490 23 Q N 2.411 122.138 119.800 -0.122 0.000 2.322 23 Q HA 0.110 4.453 4.340 0.004 0.000 0.256 23 Q C -1.444 174.477 176.000 -0.131 0.000 0.960 23 Q CA -0.529 55.119 55.803 -0.259 0.000 0.934 23 Q CB 0.351 28.985 28.738 -0.175 0.000 1.200 23 Q HN 0.421 nan 8.270 nan 0.000 0.435 24 W N 4.329 125.635 121.300 0.010 0.000 2.112 24 W HA 0.512 5.175 4.660 0.004 0.000 0.349 24 W C -2.180 174.307 176.519 -0.053 0.000 1.289 24 W CA -2.347 54.980 57.345 -0.029 0.000 1.256 24 W CB -0.854 28.573 29.460 -0.056 0.000 1.148 24 W HN 0.507 nan 8.180 nan 0.000 0.590 25 P HA 0.134 nan 4.420 nan 0.000 0.268 25 P C -0.765 176.602 177.300 0.111 0.000 1.204 25 P CA 0.188 63.347 63.100 0.099 0.000 0.768 25 P CB 1.009 32.726 31.700 0.028 0.000 0.842 26 L N 2.327 123.588 121.223 0.063 0.000 2.342 26 L HA 0.410 4.752 4.340 0.004 0.000 0.271 26 L C 1.365 178.226 176.870 -0.015 0.000 1.008 26 L CA -0.841 54.021 54.840 0.038 0.000 0.818 26 L CB 1.915 43.998 42.059 0.040 0.000 1.296 26 L HN 0.387 nan 8.230 nan 0.000 0.427 27 T N -2.828 111.703 114.554 -0.038 0.000 2.802 27 T HA 0.043 4.395 4.350 0.004 0.000 0.305 27 T C 0.878 175.536 174.700 -0.070 0.000 1.053 27 T CA -0.282 61.791 62.100 -0.045 0.000 1.058 27 T CB 1.356 70.201 68.868 -0.039 0.000 0.988 27 T HN 0.774 nan 8.240 nan 0.000 0.539 28 E N 0.773 120.939 120.200 -0.056 0.000 2.023 28 E HA -0.245 4.107 4.350 0.004 0.000 0.196 28 E C 2.147 178.677 176.600 -0.116 0.000 1.003 28 E CA 1.776 58.136 56.400 -0.066 0.000 0.809 28 E CB -0.172 29.505 29.700 -0.039 0.000 0.755 28 E HN 0.947 nan 8.360 nan 0.000 0.449 29 E N 0.527 120.655 120.200 -0.120 0.000 2.171 29 E HA -0.256 4.096 4.350 0.004 0.000 0.197 29 E C 1.950 178.268 176.600 -0.470 0.000 0.997 29 E CA 1.204 57.487 56.400 -0.196 0.000 0.810 29 E CB -0.167 29.491 29.700 -0.069 0.000 0.738 29 E HN 0.153 nan 8.360 nan 0.000 0.467 30 K N 0.457 120.587 120.400 -0.451 0.000 2.062 30 K HA -0.011 4.311 4.320 0.004 0.000 0.205 30 K C 2.245 178.623 176.600 -0.370 0.000 1.051 30 K CA 1.237 57.172 56.287 -0.587 0.000 0.941 30 K CB -0.082 32.228 32.500 -0.316 0.000 0.719 30 K HN 0.213 nan 8.250 nan 0.000 0.440 31 I N 1.009 121.451 120.570 -0.214 0.000 2.226 31 I HA -0.272 3.900 4.170 0.004 0.000 0.245 31 I C 2.185 178.221 176.117 -0.134 0.000 1.100 31 I CA 1.070 62.294 61.300 -0.127 0.000 1.374 31 I CB -0.138 37.817 38.000 -0.075 0.000 1.057 31 I HN 0.025 nan 8.210 nan 0.000 0.413 32 K N 1.204 121.504 120.400 -0.167 0.000 2.020 32 K HA -0.189 4.133 4.320 0.004 0.000 0.212 32 K C 2.187 178.698 176.600 -0.149 0.000 1.050 32 K CA 1.883 58.089 56.287 -0.134 0.000 0.929 32 K CB -0.550 31.870 32.500 -0.132 0.000 0.714 32 K HN 0.330 nan 8.250 nan 0.000 0.443 33 A N 0.517 123.169 122.820 -0.280 0.000 1.883 33 A HA -0.181 4.141 4.320 0.004 0.000 0.217 33 A C 2.188 179.695 177.584 -0.128 0.000 1.186 33 A CA 1.709 53.592 52.037 -0.257 0.000 0.624 33 A CB -0.834 17.812 19.000 -0.588 0.000 0.822 33 A HN 0.274 nan 8.150 nan 0.000 0.444 34 L N -0.446 120.697 121.223 -0.134 0.000 2.131 34 L HA -0.161 4.181 4.340 0.004 0.000 0.210 34 L C 2.462 179.336 176.870 0.007 0.000 1.092 34 L CA 0.870 55.679 54.840 -0.052 0.000 0.759 34 L CB -0.433 41.605 42.059 -0.035 0.000 0.903 34 L HN 0.269 nan 8.230 nan 0.000 0.435 35 V N -0.470 119.446 119.914 0.004 0.000 2.358 35 V HA -0.235 3.888 4.120 0.004 0.000 0.246 35 V C 2.293 178.406 176.094 0.032 0.000 1.047 35 V CA 1.586 63.915 62.300 0.047 0.000 1.035 35 V CB -0.370 31.467 31.823 0.022 0.000 0.658 35 V HN 0.439 nan 8.190 nan 0.000 0.452 36 E N 0.144 120.344 120.200 0.001 0.000 2.001 36 E HA -0.177 4.175 4.350 0.004 0.000 0.193 36 E C 2.245 178.843 176.600 -0.004 0.000 0.994 36 E CA 1.625 58.027 56.400 0.003 0.000 0.815 36 E CB -0.266 29.436 29.700 0.003 0.000 0.770 36 E HN 0.455 nan 8.360 nan 0.000 0.453 37 I N 1.046 121.610 120.570 -0.011 0.000 2.147 37 I HA -0.442 3.730 4.170 0.004 0.000 0.245 37 I C 2.615 178.694 176.117 -0.064 0.000 1.059 37 I CA 1.160 62.445 61.300 -0.025 0.000 1.320 37 I CB -0.399 37.586 38.000 -0.025 0.000 1.021 37 I HN 0.334 nan 8.210 nan 0.000 0.415 38 C N 0.300 119.554 119.300 -0.077 0.000 2.453 38 C HA -0.150 4.312 4.460 0.004 0.000 0.277 38 C C 3.156 178.028 174.990 -0.196 0.000 1.262 38 C CA 1.644 60.531 59.018 -0.219 0.000 1.718 38 C CB -1.260 26.361 27.740 -0.199 0.000 2.031 38 C HN 0.665 nan 8.230 nan 0.000 0.480 39 T N -0.882 113.659 114.554 -0.022 0.000 2.803 39 T HA -0.201 4.151 4.350 0.004 0.000 0.269 39 T C 1.649 176.338 174.700 -0.018 0.000 1.052 39 T CA 1.631 63.745 62.100 0.025 0.000 1.136 39 T CB -0.364 68.535 68.868 0.052 0.000 0.864 39 T HN 0.474 nan 8.240 nan 0.000 0.467 40 E N 1.306 121.488 120.200 -0.030 0.000 2.031 40 E HA -0.086 4.266 4.350 0.004 0.000 0.193 40 E C 2.330 178.908 176.600 -0.037 0.000 0.994 40 E CA 1.393 57.781 56.400 -0.021 0.000 0.800 40 E CB -0.375 29.317 29.700 -0.013 0.000 0.752 40 E HN 0.607 nan 8.360 nan 0.000 0.447 41 M N 0.141 119.691 119.600 -0.083 0.000 2.108 41 M HA -0.179 4.303 4.480 0.004 0.000 0.261 41 M C 2.300 178.537 176.300 -0.105 0.000 1.066 41 M CA 1.435 56.673 55.300 -0.102 0.000 1.107 41 M CB -0.726 31.757 32.600 -0.195 0.000 1.356 41 M HN 0.131 nan 8.290 nan 0.000 0.406 42 E N 0.942 121.063 120.200 -0.131 0.000 2.038 42 E HA -0.218 4.134 4.350 0.004 0.000 0.195 42 E C 2.019 178.612 176.600 -0.012 0.000 1.000 42 E CA 1.270 57.636 56.400 -0.055 0.000 0.803 42 E CB 0.212 29.930 29.700 0.031 0.000 0.750 42 E HN 0.247 nan 8.360 nan 0.000 0.448 43 K N 0.882 121.279 120.400 -0.005 0.000 1.991 43 K HA -0.169 4.153 4.320 0.004 0.000 0.212 43 K C 1.910 178.515 176.600 0.007 0.000 1.049 43 K CA 1.610 57.901 56.287 0.007 0.000 0.932 43 K CB -0.567 31.939 32.500 0.010 0.000 0.717 43 K HN 0.327 nan 8.250 nan 0.000 0.441 44 E N -0.120 120.086 120.200 0.010 0.000 2.510 44 E HA -0.041 4.311 4.350 0.004 0.000 0.202 44 E C 0.716 177.323 176.600 0.013 0.000 1.072 44 E CA 0.439 56.855 56.400 0.026 0.000 0.883 44 E CB -0.229 29.506 29.700 0.057 0.000 0.818 44 E HN 0.517 nan 8.360 nan 0.000 0.548 45 G N 1.763 110.561 108.800 -0.004 0.000 2.179 45 G HA2 -0.370 3.592 3.960 0.004 0.000 0.257 45 G HA3 -0.370 3.592 3.960 0.004 0.000 0.257 45 G C 0.746 175.636 174.900 -0.016 0.000 1.010 45 G CA 0.951 46.045 45.100 -0.010 0.000 0.736 45 G HN 0.314 nan 8.290 nan 0.000 0.513 46 K N -0.557 119.827 120.400 -0.026 0.000 2.167 46 K HA 0.313 4.635 4.320 0.004 0.000 0.203 46 K C 1.472 178.019 176.600 -0.089 0.000 1.052 46 K CA 1.350 57.625 56.287 -0.020 0.000 0.956 46 K CB 0.186 32.692 32.500 0.009 0.000 0.735 46 K HN 0.821 nan 8.250 nan 0.000 0.451 47 I N -2.625 117.856 120.570 -0.148 0.000 3.042 47 I HA 0.460 4.632 4.170 0.004 0.000 0.310 47 I C -1.127 174.960 176.117 -0.049 0.000 1.117 47 I CA -1.105 60.097 61.300 -0.163 0.000 1.003 47 I CB 2.594 40.388 38.000 -0.343 0.000 1.228 47 I HN -0.184 nan 8.210 nan 0.000 0.443 48 S N 1.408 117.133 115.700 0.043 0.000 2.536 48 S HA 0.508 4.980 4.470 0.004 0.000 0.271 48 S C -0.848 173.826 174.600 0.125 0.000 1.134 48 S CA -1.156 57.102 58.200 0.098 0.000 0.897 48 S CB 1.597 64.816 63.200 0.032 0.000 1.094 48 S HN 0.722 nan 8.310 nan 0.000 0.473 49 K N 1.293 121.744 120.400 0.084 0.000 2.494 49 K HA 0.302 4.624 4.320 0.004 0.000 0.273 49 K C 0.116 176.641 176.600 -0.126 0.000 0.970 49 K CA 0.355 56.552 56.287 -0.149 0.000 0.963 49 K CB 0.008 32.379 32.500 -0.215 0.000 0.913 49 K HN 0.733 nan 8.250 nan 0.000 0.502 50 I N -2.729 117.730 120.570 -0.185 0.000 3.145 50 I HA 0.597 4.769 4.170 0.004 0.000 0.313 50 I C 0.242 176.278 176.117 -0.135 0.000 1.122 50 I CA -1.168 60.052 61.300 -0.133 0.000 0.987 50 I CB 1.961 39.890 38.000 -0.119 0.000 1.236 50 I HN 0.547 nan 8.210 nan 0.000 0.453 51 G N 0.805 109.542 108.800 -0.104 0.000 2.531 51 G HA2 0.546 4.508 3.960 0.004 0.000 0.281 51 G HA3 0.546 4.508 3.960 0.004 0.000 0.281 51 G C -1.898 172.942 174.900 -0.100 0.000 1.382 51 G CA -0.956 44.086 45.100 -0.097 0.000 1.045 51 G HN 0.616 nan 8.290 nan 0.000 0.533 52 P HA 0.036 nan 4.420 nan 0.000 0.239 52 P C 1.144 178.386 177.300 -0.096 0.000 1.188 52 P CA 0.629 63.674 63.100 -0.092 0.000 0.794 52 P CB 0.363 32.016 31.700 -0.079 0.000 0.937 53 E N -0.081 120.067 120.200 -0.086 0.000 2.515 53 E HA -0.092 4.261 4.350 0.004 0.000 0.201 53 E C 0.226 176.761 176.600 -0.108 0.000 1.071 53 E CA 0.358 56.706 56.400 -0.086 0.000 0.880 53 E CB -0.827 28.834 29.700 -0.065 0.000 0.828 53 E HN 0.150 nan 8.360 nan 0.000 0.540 54 N N 2.050 120.679 118.700 -0.117 0.000 2.501 54 N HA 0.112 4.854 4.740 0.004 0.000 0.245 54 N C -1.842 173.542 175.510 -0.210 0.000 0.974 54 N CA -1.805 51.166 53.050 -0.131 0.000 0.941 54 N CB 1.656 40.102 38.487 -0.070 0.000 1.122 54 N HN -0.094 nan 8.380 nan 0.000 0.507 55 P HA 0.051 nan 4.420 nan 0.000 0.251 55 P C -0.271 176.758 177.300 -0.451 0.000 1.223 55 P CA 0.301 63.136 63.100 -0.441 0.000 0.796 55 P CB 0.250 31.653 31.700 -0.495 0.000 1.068 56 Y N 0.723 121.023 120.300 0.001 0.000 2.289 56 Y HA 0.497 5.049 4.550 0.003 0.000 0.332 56 Y C 1.270 177.177 175.900 0.013 0.000 1.324 56 Y CA -0.305 57.811 58.100 0.026 0.000 1.478 56 Y CB 0.265 38.767 38.460 0.069 0.000 1.378 56 Y HN -0.091 nan 8.280 nan 0.000 0.558 57 N N -0.864 117.956 118.700 0.199 0.000 4.251 57 N HA 0.054 4.796 4.740 0.004 0.000 0.189 57 N C -2.066 173.493 175.510 0.083 0.000 1.037 57 N CA -0.182 52.935 53.050 0.112 0.000 1.139 57 N CB 1.362 39.872 38.487 0.039 0.000 1.614 57 N HN 0.652 nan 8.380 nan 0.000 0.802 58 T N 3.875 118.472 114.554 0.071 0.000 2.823 58 T HA 0.564 4.916 4.350 0.004 0.000 0.279 58 T C -2.555 172.060 174.700 -0.142 0.000 0.998 58 T CA -1.008 61.069 62.100 -0.038 0.000 0.994 58 T CB 1.959 70.763 68.868 -0.107 0.000 0.960 58 T HN 0.348 nan 8.240 nan 0.000 0.448 59 P HA 0.299 nan 4.420 nan 0.000 0.271 59 P C -0.793 176.279 177.300 -0.380 0.000 1.218 59 P CA -0.330 62.451 63.100 -0.532 0.000 0.780 59 P CB 0.773 31.788 31.700 -1.141 0.000 0.901 60 V N 0.575 120.305 119.914 -0.307 0.000 3.074 60 V HA 0.904 5.026 4.120 0.004 0.000 0.314 60 V C -0.385 175.791 176.094 0.136 0.000 1.117 60 V CA -0.941 61.261 62.300 -0.163 0.000 1.014 60 V CB 1.620 33.280 31.823 -0.272 0.000 1.057 60 V HN 0.717 nan 8.190 nan 0.000 0.438 61 F N -0.718 119.216 119.950 -0.026 0.000 2.926 61 F HA 0.983 5.512 4.527 0.004 0.000 0.321 61 F C -0.714 175.111 175.800 0.042 0.000 1.168 61 F CA -0.797 57.239 58.000 0.060 0.000 0.890 61 F CB 0.909 40.048 39.000 0.231 0.000 1.357 61 F HN 0.938 nan 8.300 nan 0.000 0.468 62 A N 1.510 124.479 122.820 0.249 0.000 2.355 62 A HA 0.891 5.213 4.320 0.004 0.000 0.317 62 A C -0.821 177.035 177.584 0.453 0.000 1.094 62 A CA -0.738 51.420 52.037 0.200 0.000 0.764 62 A CB 1.044 20.078 19.000 0.055 0.000 1.230 62 A HN 1.109 nan 8.150 nan 0.000 0.448 63 I N -1.598 119.200 120.570 0.380 0.000 3.264 63 I HA 0.697 4.869 4.170 0.004 0.000 0.309 63 I C -0.788 175.406 176.117 0.129 0.000 1.099 63 I CA -1.284 60.199 61.300 0.304 0.000 0.989 63 I CB 1.846 39.978 38.000 0.220 0.000 1.250 63 I HN 0.251 nan 8.210 nan 0.000 0.478 64 K N 2.131 122.479 120.400 -0.086 0.000 2.244 64 K HA 0.464 4.786 4.320 0.004 0.000 0.260 64 K C -1.037 175.463 176.600 -0.167 0.000 0.951 64 K CA -0.613 55.505 56.287 -0.280 0.000 0.826 64 K CB 2.072 34.326 32.500 -0.410 0.000 1.108 64 K HN 0.550 nan 8.250 nan 0.000 0.433 65 K N 2.731 123.033 120.400 -0.163 0.000 2.234 65 K HA 0.128 4.451 4.320 0.004 0.000 0.282 65 K C 0.142 176.667 176.600 -0.125 0.000 1.039 65 K CA -0.538 55.680 56.287 -0.116 0.000 0.928 65 K CB 0.891 33.337 32.500 -0.089 0.000 1.039 65 K HN 0.460 nan 8.250 nan 0.000 0.470 66 K N 2.636 122.973 120.400 -0.105 0.000 2.524 66 K HA -0.186 4.136 4.320 0.004 0.000 0.279 66 K C 0.221 176.769 176.600 -0.086 0.000 0.993 66 K CA 0.127 56.355 56.287 -0.098 0.000 1.030 66 K CB 0.424 32.871 32.500 -0.089 0.000 0.891 66 K HN 0.816 nan 8.250 nan 0.000 0.488 67 D N -0.182 120.168 120.400 -0.083 0.000 2.332 67 D HA -0.207 4.435 4.640 0.004 0.000 0.166 67 D C -0.400 175.854 176.300 -0.076 0.000 1.574 67 D CA 1.996 55.954 54.000 -0.069 0.000 1.598 67 D CB -0.817 39.950 40.800 -0.055 0.000 1.354 67 D HN 0.627 nan 8.370 nan 0.000 0.481 68 S N -1.659 113.985 115.700 -0.093 0.000 2.718 68 S HA 0.580 5.052 4.470 0.004 0.000 0.300 68 S C 1.380 175.891 174.600 -0.148 0.000 1.117 68 S CA 0.613 58.754 58.200 -0.098 0.000 1.002 68 S CB 1.818 64.968 63.200 -0.083 0.000 1.092 68 S HN 0.302 nan 8.310 nan 0.000 0.542 69 T N -0.218 114.249 114.554 -0.145 0.000 3.037 69 T HA 0.293 4.646 4.350 0.004 0.000 0.252 69 T C 0.240 174.780 174.700 -0.268 0.000 1.073 69 T CA 0.004 61.974 62.100 -0.216 0.000 1.091 69 T CB -0.307 68.486 68.868 -0.125 0.000 0.935 69 T HN 0.532 nan 8.240 nan 0.000 0.488 70 K N 1.602 121.923 120.400 -0.132 0.000 2.511 70 K HA 0.071 4.393 4.320 0.004 0.000 0.280 70 K C -0.760 175.791 176.600 -0.082 0.000 1.008 70 K CA -0.057 56.205 56.287 -0.042 0.000 1.050 70 K CB 0.232 32.725 32.500 -0.013 0.000 0.889 70 K HN 0.364 nan 8.250 nan 0.000 0.484 71 W N 2.129 123.416 121.300 -0.022 0.000 2.183 71 W HA 0.273 4.935 4.660 0.003 0.000 0.348 71 W C 0.706 177.204 176.519 -0.034 0.000 1.257 71 W CA -0.319 57.012 57.345 -0.024 0.000 1.324 71 W CB 0.519 29.968 29.460 -0.017 0.000 1.144 71 W HN 0.419 nan 8.180 nan 0.000 0.622 72 R N 2.256 122.897 120.500 0.236 0.000 2.686 72 R HA 0.287 4.629 4.340 0.004 0.000 0.286 72 R C -0.549 175.793 176.300 0.069 0.000 0.969 72 R CA -0.913 55.246 56.100 0.099 0.000 0.898 72 R CB 1.441 31.762 30.300 0.034 0.000 1.183 72 R HN 0.499 nan 8.270 nan 0.000 0.456 73 K N 4.235 124.633 120.400 -0.003 0.000 2.218 73 K HA 0.239 4.561 4.320 0.004 0.000 0.276 73 K C -1.319 175.179 176.600 -0.170 0.000 1.022 73 K CA -0.426 55.806 56.287 -0.091 0.000 0.946 73 K CB 0.813 33.255 32.500 -0.096 0.000 1.000 73 K HN 0.294 nan 8.250 nan 0.000 0.468 74 L N 5.307 126.308 121.223 -0.371 0.000 2.476 74 L HA 0.374 4.716 4.340 0.004 0.000 0.269 74 L C -1.445 175.068 176.870 -0.594 0.000 0.965 74 L CA -0.701 53.823 54.840 -0.527 0.000 0.845 74 L CB 1.752 43.256 42.059 -0.925 0.000 1.259 74 L HN 0.432 nan 8.230 nan 0.000 0.403 75 V N 3.293 123.002 119.914 -0.342 0.000 2.581 75 V HA 0.412 4.534 4.120 0.004 0.000 0.303 75 V C -0.466 175.480 176.094 -0.246 0.000 1.041 75 V CA -0.752 61.297 62.300 -0.419 0.000 0.907 75 V CB 2.048 33.444 31.823 -0.712 0.000 0.994 75 V HN 0.730 nan 8.190 nan 0.000 0.442 76 D N 2.322 122.633 120.400 -0.148 0.000 2.485 76 D HA 0.313 4.955 4.640 0.004 0.000 0.221 76 D C 0.126 176.409 176.300 -0.029 0.000 1.112 76 D CA -0.297 53.772 54.000 0.116 0.000 0.911 76 D CB 0.253 41.304 40.800 0.418 0.000 1.019 76 D HN 0.397 nan 8.370 nan 0.000 0.516 77 F N 1.736 121.788 119.950 0.170 0.000 2.731 77 F HA 0.228 4.757 4.527 0.004 0.000 0.304 77 F C 2.199 178.097 175.800 0.164 0.000 1.133 77 F CA -0.392 57.702 58.000 0.157 0.000 1.380 77 F CB 0.171 39.288 39.000 0.195 0.000 1.079 77 F HN 0.192 nan 8.300 nan 0.000 0.550 78 R N 0.378 121.043 120.500 0.275 0.000 2.140 78 R HA -0.265 4.077 4.340 0.004 0.000 0.250 78 R C 1.983 178.379 176.300 0.159 0.000 1.150 78 R CA 1.950 58.158 56.100 0.180 0.000 0.966 78 R CB -0.302 30.040 30.300 0.070 0.000 0.869 78 R HN 0.196 nan 8.270 nan 0.000 0.445 79 E N 0.525 120.820 120.200 0.158 0.000 2.072 79 E HA -0.133 4.219 4.350 0.004 0.000 0.191 79 E C 1.729 178.419 176.600 0.150 0.000 0.985 79 E CA 0.760 57.236 56.400 0.127 0.000 0.801 79 E CB -0.177 29.590 29.700 0.111 0.000 0.750 79 E HN 0.120 nan 8.360 nan 0.000 0.452 80 L N 0.852 122.216 121.223 0.235 0.000 2.056 80 L HA -0.120 4.223 4.340 0.004 0.000 0.207 80 L C 1.593 178.648 176.870 0.308 0.000 1.078 80 L CA 1.652 56.645 54.840 0.255 0.000 0.749 80 L CB -0.740 41.534 42.059 0.358 0.000 0.901 80 L HN 0.086 nan 8.230 nan 0.000 0.433 81 N N 0.380 119.285 118.700 0.343 0.000 2.018 81 N HA -0.230 4.512 4.740 0.004 0.000 0.196 81 N C 1.718 177.302 175.510 0.123 0.000 1.043 81 N CA 1.818 55.015 53.050 0.245 0.000 0.856 81 N CB -0.344 38.257 38.487 0.190 0.000 1.042 81 N HN 0.430 nan 8.380 nan 0.000 0.423 82 K N 0.814 121.276 120.400 0.103 0.000 2.089 82 K HA -0.138 4.184 4.320 0.004 0.000 0.210 82 K C 1.658 178.269 176.600 0.018 0.000 1.048 82 K CA 1.249 57.565 56.287 0.047 0.000 0.926 82 K CB -0.221 32.305 32.500 0.044 0.000 0.714 82 K HN 0.351 nan 8.250 nan 0.000 0.448 83 R N 0.683 121.203 120.500 0.034 0.000 2.310 83 R HA 0.073 4.415 4.340 0.004 0.000 0.202 83 R C 0.211 176.508 176.300 -0.005 0.000 0.933 83 R CA 0.191 56.285 56.100 -0.008 0.000 1.054 83 R CB 0.163 30.440 30.300 -0.038 0.000 0.985 83 R HN -0.014 nan 8.270 nan 0.000 0.489 84 T N 2.860 117.434 114.554 0.034 0.000 2.817 84 T HA 0.062 4.414 4.350 0.004 0.000 0.293 84 T C 0.207 174.771 174.700 -0.228 0.000 0.964 84 T CA -0.575 61.538 62.100 0.021 0.000 1.085 84 T CB 1.291 70.259 68.868 0.166 0.000 0.921 84 T HN 0.268 nan 8.240 nan 0.000 0.502 85 Q N 2.432 122.050 119.800 -0.304 0.000 2.450 85 Q HA 0.046 4.388 4.340 0.004 0.000 0.294 85 Q C -0.976 174.483 176.000 -0.901 0.000 1.129 85 Q CA 0.100 55.611 55.803 -0.486 0.000 0.970 85 Q CB 0.231 28.697 28.738 -0.454 0.000 1.294 85 Q HN 0.469 nan 8.270 nan 0.000 0.453 86 D N 0.224 120.087 120.400 -0.893 0.000 2.277 86 D HA 0.278 4.920 4.640 0.004 0.000 0.250 86 D C -0.978 174.482 176.300 -1.399 0.000 1.032 86 D CA -0.413 52.825 54.000 -1.270 0.000 0.947 86 D CB 0.622 40.756 40.800 -1.111 0.000 1.159 86 D HN 0.490 nan 8.370 nan 0.000 0.460 87 F N 0.358 119.665 119.950 -1.073 0.000 2.925 87 F HA 0.352 4.881 4.527 0.003 0.000 0.302 87 F C -0.221 175.542 175.800 -0.063 0.000 1.189 87 F CA -0.899 56.788 58.000 -0.523 0.000 1.346 87 F CB -0.352 38.402 39.000 -0.409 0.000 0.954 87 F HN 0.205 nan 8.300 nan 0.000 0.506 94 I N -0.206 120.430 120.570 0.110 0.000 2.437 94 I HA 0.693 4.865 4.170 0.004 0.000 0.298 94 I C -1.704 174.500 176.117 0.145 0.000 0.984 94 I CA -1.903 59.465 61.300 0.114 0.000 1.214 94 I CB 1.673 39.759 38.000 0.144 0.000 1.365 94 I HN 0.391 nan 8.210 nan 0.000 0.469 95 P HA 0.123 nan 4.420 nan 0.000 0.274 95 P C -1.177 176.204 177.300 0.135 0.000 1.260 95 P CA -0.020 63.125 63.100 0.075 0.000 0.793 95 P CB 0.473 32.187 31.700 0.024 0.000 1.048 96 H N 0.965 120.019 119.070 -0.027 0.000 2.562 96 H HA 0.265 4.823 4.556 0.004 0.000 0.314 96 H C -1.760 173.469 175.328 -0.164 0.000 1.079 96 H CA -1.693 54.243 56.048 -0.187 0.000 1.349 96 H CB 0.258 29.896 29.762 -0.208 0.000 1.432 96 H HN 0.184 nan 8.280 nan 0.000 0.479 97 P HA 0.114 nan 4.420 nan 0.000 0.260 97 P C 0.346 177.382 177.300 -0.440 0.000 1.651 97 P CA -0.112 62.741 63.100 -0.411 0.000 1.139 97 P CB 0.472 31.977 31.700 -0.325 0.000 1.756 98 A N 3.696 126.392 122.820 -0.207 0.000 2.104 98 A HA -0.181 4.141 4.320 0.004 0.000 0.223 98 A C 2.161 179.663 177.584 -0.135 0.000 1.164 98 A CA 2.073 54.052 52.037 -0.096 0.000 0.659 98 A CB -1.264 17.721 19.000 -0.025 0.000 0.808 98 A HN 0.519 nan 8.150 nan 0.000 0.465 99 G N -1.214 107.494 108.800 -0.154 0.000 2.623 99 G HA2 0.118 4.081 3.960 0.004 0.000 0.214 99 G HA3 0.118 4.081 3.960 0.004 0.000 0.214 99 G C 1.266 176.072 174.900 -0.157 0.000 1.138 99 G CA 0.728 45.751 45.100 -0.128 0.000 0.794 99 G HN 0.418 nan 8.290 nan 0.000 0.535 100 L N 1.988 123.076 121.223 -0.224 0.000 1.970 100 L HA -0.100 4.242 4.340 0.004 0.000 0.212 100 L C 2.950 179.693 176.870 -0.212 0.000 1.071 100 L CA 2.604 57.319 54.840 -0.209 0.000 0.751 100 L CB -0.622 41.253 42.059 -0.307 0.000 0.889 100 L HN 0.431 nan 8.230 nan 0.000 0.432 101 K N -0.928 119.332 120.400 -0.233 0.000 2.362 101 K HA -0.221 4.101 4.320 0.004 0.000 0.202 101 K C 1.796 178.220 176.600 -0.294 0.000 1.045 101 K CA 1.661 57.770 56.287 -0.297 0.000 0.936 101 K CB -0.386 31.955 32.500 -0.265 0.000 0.747 101 K HN 0.402 nan 8.250 nan 0.000 0.467 102 K N 0.944 121.218 120.400 -0.209 0.000 2.128 102 K HA 0.062 4.384 4.320 0.004 0.000 0.202 102 K C 0.305 176.803 176.600 -0.170 0.000 1.050 102 K CA 0.028 56.214 56.287 -0.169 0.000 0.966 102 K CB 0.096 32.527 32.500 -0.114 0.000 0.759 102 K HN -0.034 nan 8.250 nan 0.000 0.454 103 K N 2.063 122.369 120.400 -0.157 0.000 2.619 103 K HA -0.168 4.154 4.320 0.004 0.000 0.278 103 K C 0.927 177.419 176.600 -0.180 0.000 0.969 103 K CA 0.668 56.872 56.287 -0.139 0.000 1.042 103 K CB 0.335 32.763 32.500 -0.119 0.000 0.845 103 K HN 0.100 nan 8.250 nan 0.000 0.497 104 K N 0.767 121.079 120.400 -0.147 0.000 2.026 104 K HA -0.077 4.246 4.320 0.004 0.000 0.208 104 K C 0.052 176.509 176.600 -0.238 0.000 1.048 104 K CA 1.173 57.375 56.287 -0.142 0.000 0.929 104 K CB 0.240 32.688 32.500 -0.086 0.000 0.713 104 K HN 0.484 nan 8.250 nan 0.000 0.439 105 S N -0.484 115.004 115.700 -0.354 0.000 2.549 105 S HA 0.504 4.976 4.470 0.004 0.000 0.280 105 S C -1.384 172.942 174.600 -0.457 0.000 1.109 105 S CA -0.969 56.873 58.200 -0.596 0.000 0.905 105 S CB 2.664 65.401 63.200 -0.772 0.000 1.081 105 S HN -0.045 nan 8.310 nan 0.000 0.477 106 V N 1.846 121.553 119.914 -0.345 0.000 2.876 106 V HA 0.709 4.831 4.120 0.004 0.000 0.312 106 V C -0.491 175.626 176.094 0.039 0.000 1.085 106 V CA -0.550 61.705 62.300 -0.076 0.000 0.945 106 V CB 2.462 34.277 31.823 -0.015 0.000 1.017 106 V HN 0.947 nan 8.190 nan 0.000 0.428 107 T N 2.540 117.184 114.554 0.150 0.000 2.893 107 T HA 0.684 5.036 4.350 0.004 0.000 0.291 107 T C -0.738 173.987 174.700 0.042 0.000 1.028 107 T CA -0.500 61.684 62.100 0.141 0.000 0.995 107 T CB 1.964 70.944 68.868 0.186 0.000 1.051 107 T HN 0.396 nan 8.240 nan 0.000 0.470 108 V N 3.404 123.316 119.914 -0.003 0.000 2.513 108 V HA 0.597 4.719 4.120 0.004 0.000 0.299 108 V C -0.464 175.561 176.094 -0.114 0.000 1.035 108 V CA -0.877 61.308 62.300 -0.191 0.000 0.889 108 V CB 1.419 33.116 31.823 -0.211 0.000 0.988 108 V HN 0.681 nan 8.190 nan 0.000 0.440 109 L N 2.664 123.794 121.223 -0.155 0.000 2.362 109 L HA 0.554 4.897 4.340 0.004 0.000 0.271 109 L C -0.627 176.194 176.870 -0.083 0.000 1.002 109 L CA -0.606 54.177 54.840 -0.096 0.000 0.818 109 L CB 2.182 44.187 42.059 -0.091 0.000 1.298 109 L HN 0.549 nan 8.230 nan 0.000 0.420 110 D N 2.506 122.866 120.400 -0.066 0.000 2.494 110 D HA 0.172 4.814 4.640 0.004 0.000 0.217 110 D C 0.209 176.456 176.300 -0.089 0.000 1.153 110 D CA -0.175 53.791 54.000 -0.055 0.000 0.954 110 D CB 1.064 41.833 40.800 -0.052 0.000 1.034 110 D HN 0.279 nan 8.370 nan 0.000 0.518 111 V N 2.055 121.906 119.914 -0.104 0.000 2.955 111 V HA 0.517 4.639 4.120 0.004 0.000 0.379 111 V C 1.337 177.233 176.094 -0.329 0.000 1.288 111 V CA -0.071 62.108 62.300 -0.202 0.000 1.358 111 V CB 0.410 32.112 31.823 -0.202 0.000 1.406 111 V HN 0.334 nan 8.190 nan 0.000 0.569 112 G N 0.840 109.521 108.800 -0.198 0.000 2.623 112 G HA2 -0.045 3.917 3.960 0.004 0.000 0.214 112 G HA3 -0.045 3.917 3.960 0.004 0.000 0.214 112 G C 0.716 175.469 174.900 -0.246 0.000 1.138 112 G CA 0.760 45.771 45.100 -0.149 0.000 0.794 112 G HN 0.620 nan 8.290 nan 0.000 0.535 113 D N 1.203 121.436 120.400 -0.278 0.000 2.224 113 D HA 0.103 4.745 4.640 0.004 0.000 0.205 113 D C 2.629 178.730 176.300 -0.332 0.000 0.965 113 D CA 0.813 54.632 54.000 -0.302 0.000 0.852 113 D CB -0.048 40.527 40.800 -0.375 0.000 0.947 113 D HN 0.275 nan 8.370 nan 0.000 0.494 114 A N 0.773 123.278 122.820 -0.525 0.000 1.884 114 A HA -0.290 4.032 4.320 0.004 0.000 0.219 114 A C 1.717 179.051 177.584 -0.417 0.000 1.197 114 A CA 1.541 53.214 52.037 -0.607 0.000 0.637 114 A CB -1.341 16.937 19.000 -1.204 0.000 0.827 114 A HN 0.321 nan 8.150 nan 0.000 0.450 115 Y N 0.197 120.355 120.300 -0.237 0.000 2.315 115 Y HA -0.209 4.343 4.550 0.003 0.000 0.288 115 Y C 2.127 178.123 175.900 0.160 0.000 1.154 115 Y CA 0.569 58.628 58.100 -0.068 0.000 1.229 115 Y CB -1.640 36.793 38.460 -0.045 0.000 0.980 115 Y HN 0.570 nan 8.280 nan 0.000 0.540 116 F N 1.201 121.206 119.950 0.092 0.000 2.214 116 F HA -0.271 4.258 4.527 0.004 0.000 0.302 116 F C 1.758 177.620 175.800 0.103 0.000 1.063 116 F CA 1.134 59.200 58.000 0.110 0.000 1.319 116 F CB -0.765 38.270 39.000 0.057 0.000 1.046 116 F HN 0.054 nan 8.300 nan 0.000 0.505 117 S N -0.083 115.283 115.700 -0.557 0.000 2.622 117 S HA 0.437 4.909 4.470 0.004 0.000 0.236 117 S C -0.189 174.329 174.600 -0.137 0.000 0.956 117 S CA -0.406 57.404 58.200 -0.651 0.000 0.971 117 S CB -0.320 62.494 63.200 -0.643 0.000 0.782 117 S HN 0.105 nan 8.310 nan 0.000 0.468 118 V N 3.557 123.478 119.914 0.012 0.000 2.531 118 V HA 0.508 4.630 4.120 0.004 0.000 0.301 118 V C -2.428 173.715 176.094 0.081 0.000 1.034 118 V CA -2.293 60.064 62.300 0.095 0.000 0.865 118 V CB 1.957 33.908 31.823 0.214 0.000 0.995 118 V HN 0.192 nan 8.190 nan 0.000 0.424 119 P HA 0.192 nan 4.420 nan 0.000 0.271 119 P C -0.922 176.425 177.300 0.079 0.000 1.218 119 P CA -0.238 62.897 63.100 0.058 0.000 0.780 119 P CB 1.631 33.354 31.700 0.038 0.000 0.901 120 L N 2.401 123.675 121.223 0.084 0.000 2.325 120 L HA 0.453 4.795 4.340 0.004 0.000 0.278 120 L C -0.098 176.822 176.870 0.082 0.000 1.023 120 L CA -0.683 54.210 54.840 0.089 0.000 0.811 120 L CB 0.726 42.833 42.059 0.081 0.000 1.249 120 L HN 0.246 nan 8.230 nan 0.000 0.431 121 D N 1.968 122.422 120.400 0.090 0.000 2.571 121 D HA -0.080 4.562 4.640 0.004 0.000 0.231 121 D C 1.168 177.526 176.300 0.096 0.000 1.133 121 D CA 1.114 55.169 54.000 0.091 0.000 0.862 121 D CB 0.927 41.791 40.800 0.107 0.000 1.179 121 D HN 0.750 nan 8.370 nan 0.000 0.474 122 E N 2.224 122.462 120.200 0.063 0.000 2.110 122 E HA -0.238 4.114 4.350 0.004 0.000 0.193 122 E C 0.716 177.326 176.600 0.017 0.000 0.988 122 E CA 1.074 57.496 56.400 0.037 0.000 0.804 122 E CB -0.067 29.647 29.700 0.022 0.000 0.745 122 E HN 0.505 nan 8.360 nan 0.000 0.458 123 D N -0.220 120.205 120.400 0.042 0.000 2.264 123 D HA -0.095 4.547 4.640 0.004 0.000 0.208 123 D C 1.364 177.644 176.300 -0.033 0.000 0.966 123 D CA 0.718 54.726 54.000 0.012 0.000 0.864 123 D CB -0.079 40.761 40.800 0.067 0.000 0.933 123 D HN 0.223 nan 8.370 nan 0.000 0.499 124 F N 1.669 121.562 119.950 -0.094 0.000 2.446 124 F HA 0.098 4.627 4.527 0.004 0.000 0.292 124 F C 2.213 177.873 175.800 -0.233 0.000 1.096 124 F CA 0.247 58.194 58.000 -0.088 0.000 1.438 124 F CB 0.141 39.158 39.000 0.028 0.000 1.107 124 F HN -0.291 nan 8.300 nan 0.000 0.546 125 R N 1.159 121.608 120.500 -0.085 0.000 2.165 125 R HA -0.279 4.063 4.340 0.004 0.000 0.254 125 R C 2.313 178.487 176.300 -0.211 0.000 1.153 125 R CA 2.282 58.322 56.100 -0.100 0.000 0.971 125 R CB -0.795 29.491 30.300 -0.023 0.000 0.878 125 R HN 0.403 nan 8.270 nan 0.000 0.449 126 K N 0.082 120.266 120.400 -0.360 0.000 2.074 126 K HA -0.214 4.108 4.320 0.004 0.000 0.209 126 K C 1.581 178.018 176.600 -0.272 0.000 1.048 126 K CA 1.886 57.990 56.287 -0.305 0.000 0.926 126 K CB -0.681 31.598 32.500 -0.369 0.000 0.713 126 K HN 0.256 nan 8.250 nan 0.000 0.444 127 Y N 2.756 122.789 120.300 -0.445 0.000 2.716 127 Y HA -0.070 4.482 4.550 0.003 0.000 0.302 127 Y C 2.172 177.912 175.900 -0.266 0.000 1.160 127 Y CA 1.205 58.954 58.100 -0.585 0.000 1.362 127 Y CB -0.869 36.948 38.460 -1.072 0.000 0.988 127 Y HN 0.401 nan 8.280 nan 0.000 0.546 128 T N -3.337 111.215 114.554 -0.002 0.000 3.054 128 T HA 0.532 4.884 4.350 0.004 0.000 0.255 128 T C 0.928 175.854 174.700 0.377 0.000 1.035 128 T CA 0.031 62.275 62.100 0.240 0.000 0.941 128 T CB -0.401 68.581 68.868 0.191 0.000 1.026 128 T HN 0.206 nan 8.240 nan 0.000 0.533 129 A N 1.976 124.923 122.820 0.212 0.000 2.587 129 A HA 0.486 4.808 4.320 0.004 0.000 0.233 129 A C -0.044 177.668 177.584 0.212 0.000 1.049 129 A CA -0.114 52.000 52.037 0.129 0.000 0.754 129 A CB -0.665 18.384 19.000 0.081 0.000 0.977 129 A HN 0.882 nan 8.150 nan 0.000 0.509 130 F N -0.783 119.221 119.950 0.090 0.000 2.654 130 F HA 0.762 5.292 4.527 0.003 0.000 0.308 130 F C -0.490 175.322 175.800 0.019 0.000 1.108 130 F CA -0.775 57.242 58.000 0.029 0.000 0.957 130 F CB 1.116 40.132 39.000 0.027 0.000 1.309 130 F HN 0.396 nan 8.300 nan 0.000 0.446 131 T N 3.222 117.893 114.554 0.195 0.000 2.887 131 T HA 0.652 5.005 4.350 0.004 0.000 0.288 131 T C -0.528 174.257 174.700 0.142 0.000 1.021 131 T CA -0.549 61.591 62.100 0.067 0.000 1.000 131 T CB 1.784 70.637 68.868 -0.024 0.000 1.034 131 T HN 0.614 nan 8.240 nan 0.000 0.467 132 I N 4.730 125.360 120.570 0.100 0.000 2.330 132 I HA 0.304 4.477 4.170 0.004 0.000 0.289 132 I C -1.843 174.284 176.117 0.016 0.000 1.001 132 I CA -2.399 58.956 61.300 0.092 0.000 1.193 132 I CB 1.533 39.612 38.000 0.132 0.000 1.345 132 I HN 0.353 nan 8.210 nan 0.000 0.461 133 P HA 0.104 nan 4.420 nan 0.000 0.280 133 P C -0.667 176.623 177.300 -0.017 0.000 1.278 133 P CA -0.217 62.874 63.100 -0.015 0.000 0.787 133 P CB 0.763 32.455 31.700 -0.012 0.000 1.163 134 S N -1.259 114.429 115.700 -0.020 0.000 2.566 134 S HA 0.359 4.832 4.470 0.004 0.000 0.273 134 S C -0.059 174.529 174.600 -0.020 0.000 1.157 134 S CA -0.962 57.225 58.200 -0.022 0.000 0.938 134 S CB 0.426 63.611 63.200 -0.026 0.000 1.087 134 S HN 0.218 nan 8.310 nan 0.000 0.474 135 I N 3.434 123.992 120.570 -0.020 0.000 2.996 135 I HA -0.028 4.144 4.170 0.004 0.000 0.310 135 I C 1.557 177.664 176.117 -0.015 0.000 1.225 135 I CA 1.004 62.294 61.300 -0.017 0.000 1.442 135 I CB -1.184 36.805 38.000 -0.017 0.000 1.334 135 I HN 1.116 nan 8.210 nan 0.000 0.550 136 N N 4.979 123.671 118.700 -0.013 0.000 2.732 136 N HA -0.298 4.444 4.740 0.004 0.000 0.250 136 N C 0.383 175.885 175.510 -0.014 0.000 1.097 136 N CA 1.342 54.385 53.050 -0.012 0.000 0.812 136 N CB -1.113 37.367 38.487 -0.011 0.000 1.148 136 N HN 0.941 nan 8.380 nan 0.000 0.572 137 N N -1.002 117.688 118.700 -0.017 0.000 2.747 137 N HA -0.237 4.505 4.740 0.004 0.000 0.249 137 N C -0.116 175.382 175.510 -0.021 0.000 1.107 137 N CA 0.858 53.896 53.050 -0.020 0.000 0.707 137 N CB -0.963 37.513 38.487 -0.018 0.000 1.054 137 N HN 0.582 nan 8.380 nan 0.000 0.555 138 E N -0.186 120.002 120.200 -0.020 0.000 2.482 138 E HA 0.013 4.365 4.350 0.004 0.000 0.196 138 E C -0.195 176.390 176.600 -0.024 0.000 1.047 138 E CA 0.745 57.133 56.400 -0.020 0.000 0.869 138 E CB 0.377 30.067 29.700 -0.017 0.000 0.836 138 E HN 0.269 nan 8.360 nan 0.000 0.520 139 T N 1.710 116.247 114.554 -0.028 0.000 2.952 139 T HA 0.241 4.593 4.350 0.004 0.000 0.305 139 T C -2.697 171.979 174.700 -0.041 0.000 1.064 139 T CA -1.398 60.682 62.100 -0.034 0.000 1.008 139 T CB 2.086 70.934 68.868 -0.033 0.000 1.078 139 T HN -0.100 nan 8.240 nan 0.000 0.459 140 P HA 0.221 nan 4.420 nan 0.000 0.268 140 P C 0.539 177.797 177.300 -0.070 0.000 1.205 140 P CA -0.139 62.926 63.100 -0.058 0.000 0.771 140 P CB 0.364 32.026 31.700 -0.064 0.000 0.858 141 G N 2.631 111.389 108.800 -0.071 0.000 2.474 141 G HA2 0.139 4.101 3.960 0.004 0.000 0.233 141 G HA3 0.139 4.101 3.960 0.004 0.000 0.233 141 G C 0.151 174.976 174.900 -0.125 0.000 1.278 141 G CA -0.562 44.491 45.100 -0.078 0.000 0.861 141 G HN 0.481 nan 8.290 nan 0.000 0.567 142 I N 2.846 123.334 120.570 -0.136 0.000 2.269 142 I HA 0.163 4.335 4.170 0.004 0.000 0.293 142 I C 0.569 176.445 176.117 -0.402 0.000 1.106 142 I CA -0.434 60.707 61.300 -0.265 0.000 1.248 142 I CB 0.289 38.169 38.000 -0.199 0.000 1.444 142 I HN 0.170 nan 8.210 nan 0.000 0.497 143 R N 5.711 125.947 120.500 -0.439 0.000 2.298 143 R HA 0.401 4.743 4.340 0.004 0.000 0.310 143 R C -0.962 174.930 176.300 -0.680 0.000 1.068 143 R CA -0.195 55.633 56.100 -0.454 0.000 0.957 143 R CB 0.898 31.024 30.300 -0.290 0.000 1.003 143 R HN 0.383 nan 8.270 nan 0.000 0.454 144 Y N 0.281 120.192 120.300 -0.648 0.000 2.753 144 Y HA 0.418 4.970 4.550 0.003 0.000 0.324 144 Y C 0.259 175.799 175.900 -0.601 0.000 1.147 144 Y CA -0.745 56.945 58.100 -0.683 0.000 1.173 144 Y CB 1.553 39.429 38.460 -0.974 0.000 1.361 144 Y HN 0.413 nan 8.280 nan 0.000 0.545 145 Q N -0.111 119.611 119.800 -0.130 0.000 2.503 145 Q HA 0.305 4.648 4.340 0.004 0.000 0.268 145 Q C -2.226 173.845 176.000 0.118 0.000 0.982 145 Q CA -0.653 55.168 55.803 0.030 0.000 0.907 145 Q CB 1.466 30.203 28.738 -0.001 0.000 1.467 145 Q HN 0.668 nan 8.270 nan 0.000 0.394 146 Y N 1.969 122.351 120.300 0.136 0.000 2.304 146 Y HA 0.211 4.763 4.550 0.003 0.000 0.327 146 Y C 0.741 176.673 175.900 0.054 0.000 1.209 146 Y CA 0.830 59.004 58.100 0.123 0.000 1.299 146 Y CB 1.150 39.688 38.460 0.131 0.000 1.249 146 Y HN 0.751 nan 8.280 nan 0.000 0.519 147 N N -0.321 118.498 118.700 0.197 0.000 2.503 147 N HA 0.092 4.834 4.740 0.004 0.000 0.210 147 N C -0.431 175.163 175.510 0.141 0.000 1.077 147 N CA 0.199 53.321 53.050 0.119 0.000 0.855 147 N CB 0.540 39.061 38.487 0.056 0.000 1.323 147 N HN 0.359 nan 8.380 nan 0.000 0.452 148 V N -0.699 119.338 119.914 0.205 0.000 3.463 148 V HA 0.461 4.583 4.120 0.004 0.000 0.302 148 V C 0.180 176.419 176.094 0.242 0.000 1.097 148 V CA -1.194 61.222 62.300 0.194 0.000 1.003 148 V CB 0.600 32.529 31.823 0.176 0.000 1.229 148 V HN -0.032 nan 8.190 nan 0.000 0.444 149 L N 3.227 124.576 121.223 0.210 0.000 2.433 149 L HA 0.345 4.688 4.340 0.004 0.000 0.275 149 L C -2.053 174.900 176.870 0.138 0.000 1.128 149 L CA -1.328 53.608 54.840 0.160 0.000 0.875 149 L CB 0.563 42.728 42.059 0.176 0.000 1.171 149 L HN 0.559 nan 8.230 nan 0.000 0.463 150 P HA 0.087 nan 4.420 nan 0.000 0.275 150 P C -1.192 176.063 177.300 -0.075 0.000 1.228 150 P CA -0.523 62.330 63.100 -0.412 0.000 0.786 150 P CB 0.774 31.673 31.700 -1.335 0.000 0.927 151 Q N 0.719 120.607 119.800 0.147 0.000 2.314 151 Q HA 0.429 4.771 4.340 0.004 0.000 0.258 151 Q C 1.159 177.314 176.000 0.258 0.000 0.954 151 Q CA 0.207 56.151 55.803 0.234 0.000 0.890 151 Q CB 0.355 29.244 28.738 0.253 0.000 1.210 151 Q HN 0.858 nan 8.270 nan 0.000 0.410 152 G N 1.473 110.416 108.800 0.238 0.000 2.232 152 G HA2 -0.251 3.711 3.960 0.004 0.000 0.226 152 G HA3 -0.251 3.711 3.960 0.004 0.000 0.226 152 G C -0.621 174.472 174.900 0.322 0.000 0.996 152 G CA -0.280 45.030 45.100 0.349 0.000 0.626 152 G HN 0.649 nan 8.290 nan 0.000 0.509 153 W N 3.603 124.788 121.300 -0.192 0.000 2.272 153 W HA 0.586 5.248 4.660 0.003 0.000 0.318 153 W C 1.659 178.034 176.519 -0.241 0.000 1.255 153 W CA -0.448 56.671 57.345 -0.377 0.000 1.200 153 W CB 0.915 29.943 29.460 -0.720 0.000 1.170 153 W HN 0.290 nan 8.180 nan 0.000 0.549 154 K N 3.205 123.305 120.400 -0.500 0.000 2.097 154 K HA -0.065 4.257 4.320 0.004 0.000 0.206 154 K C 1.795 177.862 176.600 -0.889 0.000 1.049 154 K CA 1.668 57.638 56.287 -0.528 0.000 0.933 154 K CB -0.731 31.578 32.500 -0.319 0.000 0.717 154 K HN 0.620 nan 8.250 nan 0.000 0.442 155 G N 0.931 108.597 108.800 -1.890 0.000 2.450 155 G HA2 -0.258 3.704 3.960 0.004 0.000 0.220 155 G HA3 -0.258 3.704 3.960 0.004 0.000 0.220 155 G C 1.353 175.470 174.900 -1.304 0.000 1.130 155 G CA 0.925 44.768 45.100 -2.095 0.000 0.760 155 G HN 0.367 nan 8.290 nan 0.000 0.557 156 S N 1.651 116.809 115.700 -0.903 0.000 2.363 156 S HA -0.094 4.378 4.470 0.004 0.000 0.218 156 S C 0.371 174.554 174.600 -0.696 0.000 1.035 156 S CA 1.664 59.435 58.200 -0.715 0.000 1.043 156 S CB -0.992 61.590 63.200 -1.031 0.000 0.986 156 S HN 0.387 nan 8.310 nan 0.000 0.423 157 P HA -0.143 nan 4.420 nan 0.000 0.218 157 P C 1.148 178.389 177.300 -0.098 0.000 1.146 157 P CA 1.676 64.693 63.100 -0.138 0.000 0.820 157 P CB -0.132 31.511 31.700 -0.095 0.000 0.778 158 A N 0.625 123.250 122.820 -0.325 0.000 1.832 158 A HA -0.142 4.180 4.320 0.004 0.000 0.214 158 A C 2.396 179.775 177.584 -0.343 0.000 1.200 158 A CA 1.544 53.351 52.037 -0.382 0.000 0.610 158 A CB -1.561 16.943 19.000 -0.826 0.000 0.842 158 A HN 0.099 nan 8.150 nan 0.000 0.444 159 I N -1.913 118.383 120.570 -0.456 0.000 2.315 159 I HA -0.231 3.941 4.170 0.004 0.000 0.251 159 I C 1.682 177.767 176.117 -0.053 0.000 1.125 159 I CA 1.287 62.423 61.300 -0.274 0.000 1.392 159 I CB -0.196 37.661 38.000 -0.238 0.000 1.065 159 I HN 0.380 nan 8.210 nan 0.000 0.424 160 F N 1.193 121.081 119.950 -0.103 0.000 2.873 160 F HA 0.131 4.660 4.527 0.004 0.000 0.289 160 F C 1.806 177.595 175.800 -0.019 0.000 1.206 160 F CA -0.076 57.931 58.000 0.012 0.000 1.401 160 F CB -0.217 38.915 39.000 0.219 0.000 0.996 160 F HN -0.030 nan 8.300 nan 0.000 0.511 161 Q N -0.132 119.632 119.800 -0.060 0.000 2.134 161 Q HA -0.081 4.262 4.340 0.004 0.000 0.195 161 Q C 2.566 178.472 176.000 -0.156 0.000 0.958 161 Q CA 1.565 57.328 55.803 -0.066 0.000 0.840 161 Q CB -0.225 28.491 28.738 -0.037 0.000 0.918 161 Q HN 0.526 nan 8.270 nan 0.000 0.467 162 S N 0.035 115.625 115.700 -0.183 0.000 2.343 162 S HA -0.107 4.365 4.470 0.004 0.000 0.219 162 S C 2.121 176.538 174.600 -0.304 0.000 1.033 162 S CA 1.608 59.697 58.200 -0.185 0.000 1.014 162 S CB -0.671 62.440 63.200 -0.148 0.000 0.915 162 S HN 0.196 nan 8.310 nan 0.000 0.435 163 S N 1.286 116.690 115.700 -0.493 0.000 2.493 163 S HA -0.002 4.470 4.470 0.004 0.000 0.243 163 S C 1.593 175.678 174.600 -0.857 0.000 0.991 163 S CA 1.514 59.269 58.200 -0.741 0.000 0.957 163 S CB -0.424 62.121 63.200 -1.091 0.000 0.756 163 S HN 0.560 nan 8.310 nan 0.000 0.521 164 M N 1.767 120.986 119.600 -0.635 0.000 2.556 164 M HA 0.013 4.496 4.480 0.004 0.000 0.259 164 M C 2.300 178.480 176.300 -0.200 0.000 1.175 164 M CA 1.731 56.847 55.300 -0.306 0.000 1.202 164 M CB -1.234 31.362 32.600 -0.006 0.000 1.298 164 M HN 0.282 nan 8.290 nan 0.000 0.492 165 T N -1.111 113.358 114.554 -0.141 0.000 2.653 165 T HA -0.230 4.122 4.350 0.004 0.000 0.268 165 T C 1.919 176.567 174.700 -0.088 0.000 1.035 165 T CA 1.941 63.997 62.100 -0.074 0.000 1.154 165 T CB -0.671 68.166 68.868 -0.051 0.000 0.862 165 T HN 0.441 nan 8.240 nan 0.000 0.441 166 K N 1.161 121.471 120.400 -0.150 0.000 2.000 166 K HA -0.105 4.217 4.320 0.004 0.000 0.218 166 K C 2.432 178.941 176.600 -0.151 0.000 1.053 166 K CA 2.226 58.431 56.287 -0.137 0.000 0.946 166 K CB -0.606 31.778 32.500 -0.194 0.000 0.723 166 K HN 0.723 nan 8.250 nan 0.000 0.446 167 I N -1.172 119.161 120.570 -0.396 0.000 2.916 167 I HA -0.153 4.019 4.170 0.004 0.000 0.267 167 I C 1.629 177.694 176.117 -0.086 0.000 1.263 167 I CA 1.085 62.058 61.300 -0.545 0.000 1.471 167 I CB -0.173 36.966 38.000 -1.435 0.000 1.089 167 I HN 0.080 nan 8.210 nan 0.000 0.468 168 L N 0.884 122.088 121.223 -0.031 0.000 2.200 168 L HA -0.008 4.335 4.340 0.004 0.000 0.200 168 L C 2.603 179.581 176.870 0.181 0.000 1.072 168 L CA 1.049 55.951 54.840 0.105 0.000 0.787 168 L CB -0.594 41.489 42.059 0.041 0.000 0.957 168 L HN 0.269 nan 8.230 nan 0.000 0.459 169 E N 1.334 121.597 120.200 0.107 0.000 2.132 169 E HA -0.273 4.079 4.350 0.004 0.000 0.218 169 E C -0.866 175.802 176.600 0.112 0.000 1.058 169 E CA 2.600 59.057 56.400 0.095 0.000 0.882 169 E CB -0.881 28.855 29.700 0.060 0.000 0.774 169 E HN 0.269 nan 8.360 nan 0.000 0.467 170 P HA -0.155 nan 4.420 nan 0.000 0.229 170 P C 0.810 178.133 177.300 0.039 0.000 1.150 170 P CA 1.147 64.295 63.100 0.080 0.000 0.765 170 P CB -0.135 31.630 31.700 0.109 0.000 0.783 171 F N 0.267 120.190 119.950 -0.046 0.000 2.514 171 F HA 0.230 4.759 4.527 0.004 0.000 0.281 171 F C 2.514 178.306 175.800 -0.014 0.000 1.060 171 F CA 0.184 58.148 58.000 -0.061 0.000 1.397 171 F CB 0.017 38.999 39.000 -0.030 0.000 1.129 171 F HN -0.365 nan 8.300 nan 0.000 0.620 172 R N 0.544 121.177 120.500 0.223 0.000 2.080 172 R HA -0.185 4.158 4.340 0.004 0.000 0.236 172 R C 1.956 178.264 176.300 0.014 0.000 1.137 172 R CA 1.954 58.132 56.100 0.131 0.000 0.943 172 R CB -0.371 29.998 30.300 0.115 0.000 0.846 172 R HN 0.088 nan 8.270 nan 0.000 0.431 173 K N 0.660 121.063 120.400 0.005 0.000 2.057 173 K HA -0.163 4.159 4.320 0.004 0.000 0.207 173 K C 2.043 178.595 176.600 -0.081 0.000 1.049 173 K CA 1.328 57.599 56.287 -0.026 0.000 0.931 173 K CB -0.267 32.229 32.500 -0.008 0.000 0.714 173 K HN 0.182 nan 8.250 nan 0.000 0.440 174 Q N 0.501 120.219 119.800 -0.137 0.000 2.061 174 Q HA -0.097 4.245 4.340 0.004 0.000 0.204 174 Q C -0.425 175.421 176.000 -0.257 0.000 0.984 174 Q CA 1.518 57.193 55.803 -0.214 0.000 0.846 174 Q CB 0.095 28.642 28.738 -0.318 0.000 0.902 174 Q HN 0.250 nan 8.270 nan 0.000 0.421 175 N N 0.906 119.404 118.700 -0.337 0.000 2.707 175 N HA 0.146 4.889 4.740 0.004 0.000 0.235 175 N C -2.268 173.175 175.510 -0.111 0.000 1.028 175 N CA -1.166 51.726 53.050 -0.264 0.000 0.906 175 N CB 1.721 39.966 38.487 -0.403 0.000 1.131 175 N HN 0.189 nan 8.380 nan 0.000 0.509 176 P HA -0.069 nan 4.420 nan 0.000 0.236 176 P C 0.361 177.652 177.300 -0.014 0.000 1.177 176 P CA 0.722 63.805 63.100 -0.029 0.000 0.773 176 P CB 0.718 32.400 31.700 -0.030 0.000 0.878 177 D N 0.214 120.602 120.400 -0.020 0.000 2.162 177 D HA 0.011 4.653 4.640 0.004 0.000 0.203 177 D C 0.918 177.229 176.300 0.019 0.000 0.967 177 D CA 0.296 54.294 54.000 -0.005 0.000 0.840 177 D CB 0.000 40.795 40.800 -0.009 0.000 0.972 177 D HN 0.162 nan 8.370 nan 0.000 0.482 178 I N 1.152 121.747 120.570 0.041 0.000 2.638 178 I HA 0.010 4.182 4.170 0.004 0.000 0.286 178 I C 0.034 176.206 176.117 0.093 0.000 1.088 178 I CA -0.448 60.907 61.300 0.091 0.000 1.397 178 I CB 1.778 39.873 38.000 0.158 0.000 1.414 178 I HN -0.297 nan 8.210 nan 0.000 0.566 179 V N 6.911 126.881 119.914 0.093 0.000 2.417 179 V HA 0.379 4.501 4.120 0.004 0.000 0.291 179 V C -0.267 175.903 176.094 0.127 0.000 1.024 179 V CA -0.509 61.840 62.300 0.082 0.000 0.861 179 V CB 1.633 33.472 31.823 0.028 0.000 0.985 179 V HN 0.362 nan 8.190 nan 0.000 0.436 180 I N 5.270 125.925 120.570 0.141 0.000 2.382 180 I HA 0.439 4.611 4.170 0.004 0.000 0.286 180 I C -0.834 175.416 176.117 0.221 0.000 1.002 180 I CA -0.387 61.014 61.300 0.167 0.000 1.135 180 I CB 1.389 39.469 38.000 0.133 0.000 1.288 180 I HN 0.649 nan 8.210 nan 0.000 0.448 181 Y N 6.095 126.472 120.300 0.128 0.000 2.391 181 Y HA 0.557 5.109 4.550 0.003 0.000 0.341 181 Y C -0.643 175.420 175.900 0.271 0.000 0.965 181 Y CA -0.600 57.584 58.100 0.141 0.000 1.067 181 Y CB 1.380 39.883 38.460 0.070 0.000 1.199 181 Y HN 0.559 nan 8.280 nan 0.000 0.450 182 Q N 5.860 125.377 119.800 -0.471 0.000 2.322 182 Q HA 0.299 4.641 4.340 0.004 0.000 0.265 182 Q C -2.282 173.489 176.000 -0.382 0.000 0.985 182 Q CA -0.871 54.786 55.803 -0.242 0.000 0.849 182 Q CB 1.601 30.298 28.738 -0.069 0.000 1.274 182 Q HN 0.828 nan 8.270 nan 0.000 0.449 183 Y N 5.588 125.845 120.300 -0.072 0.000 2.373 183 Y HA 0.284 4.836 4.550 0.003 0.000 0.336 183 Y C 0.303 176.347 175.900 0.240 0.000 0.979 183 Y CA -0.541 57.582 58.100 0.038 0.000 1.080 183 Y CB 1.195 39.694 38.460 0.066 0.000 1.190 183 Y HN 1.017 nan 8.280 nan 0.000 0.446 184 M N 2.389 121.751 119.600 -0.396 0.000 7.319 184 M HA -0.417 4.066 4.480 0.004 0.000 0.303 184 M C 0.142 176.539 176.300 0.163 0.000 0.480 184 M CA 2.737 57.972 55.300 -0.108 0.000 1.311 184 M CB -1.305 31.369 32.600 0.124 0.000 0.421 184 M HN 0.804 nan 8.290 nan 0.000 0.657 185 D N 0.625 121.209 120.400 0.306 0.000 2.369 185 D HA 0.235 4.878 4.640 0.004 0.000 0.211 185 D C -0.458 175.970 176.300 0.213 0.000 1.077 185 D CA 0.313 54.488 54.000 0.292 0.000 0.842 185 D CB -0.017 40.941 40.800 0.263 0.000 0.947 185 D HN 0.431 nan 8.370 nan 0.000 0.509 186 D N 0.281 120.863 120.400 0.303 0.000 2.272 186 D HA 0.368 5.010 4.640 0.004 0.000 0.247 186 D C -0.500 175.881 176.300 0.135 0.000 0.990 186 D CA -0.590 53.526 54.000 0.194 0.000 0.931 186 D CB 2.426 43.383 40.800 0.261 0.000 1.195 186 D HN -0.139 nan 8.370 nan 0.000 0.477 187 L N 1.552 122.734 121.223 -0.069 0.000 2.376 187 L HA 0.302 4.644 4.340 0.004 0.000 0.275 187 L C -1.594 175.185 176.870 -0.152 0.000 0.987 187 L CA -0.610 54.222 54.840 -0.013 0.000 0.828 187 L CB 1.099 43.140 42.059 -0.030 0.000 1.249 187 L HN 0.226 nan 8.230 nan 0.000 0.409 188 Y N 4.272 124.651 120.300 0.132 0.000 2.353 188 Y HA 0.609 5.161 4.550 0.003 0.000 0.340 188 Y C -0.115 175.870 175.900 0.142 0.000 0.972 188 Y CA -0.792 57.410 58.100 0.170 0.000 1.157 188 Y CB 1.490 40.109 38.460 0.266 0.000 1.157 188 Y HN 0.215 nan 8.280 nan 0.000 0.495 189 V N 2.691 122.713 119.914 0.181 0.000 2.495 189 V HA 0.896 5.018 4.120 0.004 0.000 0.298 189 V C 0.110 176.320 176.094 0.193 0.000 1.031 189 V CA -0.822 61.574 62.300 0.159 0.000 0.871 189 V CB 1.820 33.694 31.823 0.085 0.000 0.988 189 V HN 0.886 nan 8.190 nan 0.000 0.432 190 G N 2.217 111.123 108.800 0.177 0.000 2.733 190 G HA2 0.626 4.588 3.960 0.004 0.000 0.289 190 G HA3 0.626 4.588 3.960 0.004 0.000 0.289 190 G C -0.676 174.301 174.900 0.130 0.000 1.473 190 G CA -0.098 45.085 45.100 0.139 0.000 1.123 190 G HN 0.914 nan 8.290 nan 0.000 0.544 191 S N 0.402 116.214 115.700 0.186 0.000 2.689 191 S HA 0.598 5.070 4.470 0.004 0.000 0.306 191 S C -0.015 174.595 174.600 0.016 0.000 1.104 191 S CA -0.589 57.701 58.200 0.151 0.000 0.973 191 S CB 2.370 65.755 63.200 0.309 0.000 1.121 191 S HN 0.303 nan 8.310 nan 0.000 0.523 192 D N 0.415 120.827 120.400 0.020 0.000 2.346 192 D HA 0.266 4.908 4.640 0.004 0.000 0.206 192 D C 0.457 176.761 176.300 0.007 0.000 1.001 192 D CA -0.106 53.884 54.000 -0.017 0.000 0.871 192 D CB -0.323 40.468 40.800 -0.014 0.000 0.943 192 D HN 0.394 nan 8.370 nan 0.000 0.518 193 L N 1.030 122.287 121.223 0.056 0.000 2.484 193 L HA -0.060 4.282 4.340 0.004 0.000 0.297 193 L C 1.066 177.973 176.870 0.062 0.000 1.292 193 L CA 0.114 54.997 54.840 0.072 0.000 0.827 193 L CB 0.095 42.227 42.059 0.121 0.000 1.077 193 L HN 0.046 nan 8.230 nan 0.000 0.560 194 E N 0.457 120.694 120.200 0.062 0.000 2.392 194 E HA -0.007 4.345 4.350 0.004 0.000 0.256 194 E C 0.584 177.239 176.600 0.091 0.000 1.145 194 E CA -0.134 56.300 56.400 0.057 0.000 0.929 194 E CB 0.652 30.379 29.700 0.045 0.000 0.998 194 E HN 0.367 nan 8.360 nan 0.000 0.442 195 I N 2.546 123.165 120.570 0.082 0.000 2.091 195 I HA -0.179 3.993 4.170 0.004 0.000 0.239 195 I C 1.733 177.927 176.117 0.128 0.000 1.061 195 I CA 2.679 64.046 61.300 0.111 0.000 1.317 195 I CB -0.906 37.151 38.000 0.095 0.000 1.031 195 I HN 0.684 nan 8.210 nan 0.000 0.401 196 G N -0.837 108.015 108.800 0.088 0.000 2.480 196 G HA2 -0.314 3.648 3.960 0.004 0.000 0.216 196 G HA3 -0.314 3.648 3.960 0.004 0.000 0.216 196 G C 1.540 176.487 174.900 0.078 0.000 1.200 196 G CA 0.968 46.111 45.100 0.072 0.000 0.782 196 G HN 0.572 nan 8.290 nan 0.000 0.554 197 Q N -0.746 119.101 119.800 0.077 0.000 2.152 197 Q HA -0.189 4.154 4.340 0.004 0.000 0.206 197 Q C 2.233 178.289 176.000 0.092 0.000 0.985 197 Q CA 1.699 57.544 55.803 0.071 0.000 0.863 197 Q CB -0.263 28.514 28.738 0.065 0.000 0.904 197 Q HN 0.773 nan 8.270 nan 0.000 0.422 198 H N 0.689 119.781 119.070 0.037 0.000 2.261 198 H HA -0.020 4.538 4.556 0.004 0.000 0.301 198 H C 2.015 177.373 175.328 0.049 0.000 1.067 198 H CA 1.794 57.866 56.048 0.041 0.000 1.297 198 H CB 0.161 29.938 29.762 0.026 0.000 1.377 198 H HN 0.031 nan 8.280 nan 0.000 0.492 199 R N -0.490 120.048 120.500 0.064 0.000 2.113 199 R HA -0.160 4.182 4.340 0.004 0.000 0.244 199 R C 2.422 178.703 176.300 -0.032 0.000 1.142 199 R CA 2.195 58.300 56.100 0.008 0.000 0.953 199 R CB -0.869 29.482 30.300 0.084 0.000 0.860 199 R HN 0.595 nan 8.270 nan 0.000 0.438 200 T N -0.075 114.480 114.554 0.002 0.000 2.746 200 T HA -0.141 4.211 4.350 0.004 0.000 0.267 200 T C 1.810 176.518 174.700 0.013 0.000 1.039 200 T CA 1.230 63.337 62.100 0.012 0.000 1.142 200 T CB -0.143 68.741 68.868 0.026 0.000 0.866 200 T HN 0.044 nan 8.240 nan 0.000 0.444 201 K N 0.732 121.135 120.400 0.005 0.000 2.103 201 K HA 0.049 4.371 4.320 0.004 0.000 0.207 201 K C 2.092 178.728 176.600 0.060 0.000 1.048 201 K CA 0.778 57.111 56.287 0.078 0.000 0.930 201 K CB -0.603 31.936 32.500 0.064 0.000 0.716 201 K HN 0.302 nan 8.250 nan 0.000 0.444 202 I N 1.036 121.547 120.570 -0.098 0.000 2.179 202 I HA -0.216 3.956 4.170 0.004 0.000 0.242 202 I C 2.171 178.234 176.117 -0.090 0.000 1.088 202 I CA 1.360 62.575 61.300 -0.143 0.000 1.357 202 I CB -0.993 36.906 38.000 -0.169 0.000 1.051 202 I HN 0.295 nan 8.210 nan 0.000 0.409 203 E N 0.808 120.983 120.200 -0.041 0.000 2.085 203 E HA -0.256 4.096 4.350 0.004 0.000 0.194 203 E C 2.040 178.647 176.600 0.010 0.000 0.994 203 E CA 1.202 57.593 56.400 -0.014 0.000 0.801 203 E CB -0.073 29.629 29.700 0.003 0.000 0.743 203 E HN 0.506 nan 8.360 nan 0.000 0.453 204 E N 0.463 120.694 120.200 0.052 0.000 2.033 204 E HA -0.211 4.141 4.350 0.004 0.000 0.199 204 E C 2.477 179.140 176.600 0.104 0.000 1.011 204 E CA 1.453 57.932 56.400 0.132 0.000 0.815 204 E CB -0.300 29.548 29.700 0.246 0.000 0.755 204 E HN 0.252 nan 8.360 nan 0.000 0.451 205 L N 0.728 121.886 121.223 -0.107 0.000 2.042 205 L HA -0.222 4.120 4.340 0.004 0.000 0.210 205 L C 2.687 179.463 176.870 -0.157 0.000 1.076 205 L CA 1.707 56.229 54.840 -0.530 0.000 0.749 205 L CB -0.288 41.045 42.059 -1.210 0.000 0.893 205 L HN 0.057 nan 8.230 nan 0.000 0.432 206 R N 0.241 120.673 120.500 -0.113 0.000 2.115 206 R HA -0.257 4.085 4.340 0.004 0.000 0.239 206 R C 2.295 178.601 176.300 0.009 0.000 1.133 206 R CA 2.510 58.578 56.100 -0.055 0.000 0.935 206 R CB -0.765 29.509 30.300 -0.043 0.000 0.853 206 R HN 0.557 nan 8.270 nan 0.000 0.433 207 Q N -1.448 118.377 119.800 0.042 0.000 2.152 207 Q HA -0.251 4.091 4.340 0.004 0.000 0.206 207 Q C 2.033 178.117 176.000 0.140 0.000 0.985 207 Q CA 1.843 57.689 55.803 0.073 0.000 0.863 207 Q CB -0.346 28.437 28.738 0.075 0.000 0.904 207 Q HN 0.545 nan 8.270 nan 0.000 0.422 208 H N 0.648 119.757 119.070 0.065 0.000 2.321 208 H HA -0.093 4.465 4.556 0.004 0.000 0.300 208 H C 1.752 177.237 175.328 0.261 0.000 1.087 208 H CA 1.283 57.424 56.048 0.155 0.000 1.319 208 H CB -0.126 29.712 29.762 0.128 0.000 1.379 208 H HN 0.092 nan 8.280 nan 0.000 0.501 209 L N 0.048 121.295 121.223 0.040 0.000 2.131 209 L HA -0.121 4.221 4.340 0.004 0.000 0.210 209 L C 2.441 179.387 176.870 0.126 0.000 1.092 209 L CA 0.987 55.832 54.840 0.008 0.000 0.759 209 L CB -1.238 40.783 42.059 -0.064 0.000 0.903 209 L HN 0.363 nan 8.230 nan 0.000 0.435 210 L N 0.346 121.617 121.223 0.081 0.000 2.131 210 L HA -0.175 4.167 4.340 0.004 0.000 0.210 210 L C 2.612 179.519 176.870 0.061 0.000 1.092 210 L CA 1.340 56.213 54.840 0.054 0.000 0.759 210 L CB -0.540 41.538 42.059 0.030 0.000 0.903 210 L HN 0.147 nan 8.230 nan 0.000 0.435 211 R N -1.566 118.976 120.500 0.070 0.000 2.341 211 R HA -0.184 4.158 4.340 0.004 0.000 0.213 211 R C 0.870 176.951 176.300 -0.365 0.000 1.082 211 R CA 1.634 57.653 56.100 -0.136 0.000 1.017 211 R CB -0.394 29.809 30.300 -0.162 0.000 0.860 211 R HN 0.536 nan 8.270 nan 0.000 0.473 212 W N -2.358 118.908 121.300 -0.057 0.000 2.974 212 W HA 0.509 5.171 4.660 0.004 0.000 0.250 212 W C 0.320 176.844 176.519 0.008 0.000 1.074 212 W CA 0.170 57.505 57.345 -0.016 0.000 1.410 212 W CB 0.431 29.879 29.460 -0.020 0.000 0.846 212 W HN 0.087 nan 8.180 nan 0.000 0.680 213 G N 1.409 110.328 108.800 0.199 0.000 2.614 213 G HA2 0.161 4.123 3.960 0.004 0.000 0.223 213 G HA3 0.161 4.123 3.960 0.004 0.000 0.223 213 G C -1.271 173.617 174.900 -0.020 0.000 1.171 213 G CA -0.963 44.178 45.100 0.069 0.000 0.938 213 G HN 0.042 nan 8.290 nan 0.000 0.561 214 L N 0.481 121.687 121.223 -0.028 0.000 2.513 214 L HA 0.862 5.204 4.340 0.004 0.000 0.261 214 L C 0.199 177.024 176.870 -0.074 0.000 0.945 214 L CA -0.508 54.279 54.840 -0.089 0.000 0.848 214 L CB 2.676 44.675 42.059 -0.101 0.000 1.334 214 L HN 0.592 nan 8.230 nan 0.000 0.407 233 E N 5.116 125.685 120.200 0.616 0.000 2.103 233 E HA 0.325 4.677 4.350 0.004 0.000 0.254 233 E C -1.058 175.747 176.600 0.341 0.000 0.940 233 E CA -0.481 56.134 56.400 0.359 0.000 0.771 233 E CB 0.846 30.753 29.700 0.345 0.000 1.153 233 E HN 0.448 nan 8.360 nan 0.000 0.428 234 L N 1.861 123.128 121.223 0.073 0.000 2.439 234 L HA 0.288 4.630 4.340 0.004 0.000 0.259 234 L C 0.001 176.705 176.870 -0.276 0.000 1.129 234 L CA -0.258 54.630 54.840 0.080 0.000 0.803 234 L CB 0.410 42.506 42.059 0.062 0.000 1.161 234 L HN 0.377 nan 8.230 nan 0.000 0.462 235 H N -0.163 118.889 119.070 -0.030 0.000 2.643 235 H HA 0.224 4.782 4.556 0.004 0.000 0.229 235 H C -2.113 172.866 175.328 -0.582 0.000 1.410 235 H CA -1.019 54.913 56.048 -0.193 0.000 1.458 235 H CB 0.413 30.152 29.762 -0.039 0.000 1.792 235 H HN 0.358 nan 8.280 nan 0.000 0.563 236 P HA -0.203 nan 4.420 nan 0.000 0.220 236 P C 1.329 178.158 177.300 -0.785 0.000 1.144 236 P CA 1.487 63.568 63.100 -1.700 0.000 0.800 236 P CB 0.351 31.319 31.700 -1.219 0.000 0.772 237 D N 0.821 120.978 120.400 -0.404 0.000 2.263 237 D HA -0.200 4.442 4.640 0.004 0.000 0.208 237 D C 1.360 177.618 176.300 -0.069 0.000 0.971 237 D CA 1.372 55.264 54.000 -0.180 0.000 0.867 237 D CB -0.753 39.985 40.800 -0.105 0.000 0.929 237 D HN 0.332 nan 8.370 nan 0.000 0.492 238 K N -1.370 119.016 120.400 -0.024 0.000 2.374 238 K HA 0.068 4.391 4.320 0.004 0.000 0.196 238 K C 0.364 177.134 176.600 0.282 0.000 1.023 238 K CA -0.528 55.831 56.287 0.120 0.000 1.103 238 K CB -0.364 32.220 32.500 0.141 0.000 0.848 238 K HN -0.089 nan 8.250 nan 0.000 0.528 239 W N 4.681 126.008 121.300 0.044 0.000 2.785 239 W HA 0.025 4.688 4.660 0.004 0.000 0.396 239 W C -0.119 176.430 176.519 0.050 0.000 0.946 239 W CA -0.394 56.982 57.345 0.052 0.000 2.096 239 W CB -1.868 27.610 29.460 0.029 0.000 0.812 239 W HN 0.064 nan 8.180 nan 0.000 0.674 240 T N -2.160 112.542 114.554 0.245 0.000 2.939 240 T HA 0.172 4.524 4.350 0.004 0.000 0.319 240 T C 0.129 174.913 174.700 0.139 0.000 1.082 240 T CA -0.598 61.598 62.100 0.160 0.000 1.133 240 T CB 1.730 70.668 68.868 0.117 0.000 1.019 240 T HN -0.159 nan 8.240 nan 0.000 0.548 241 V N 3.546 123.530 119.914 0.116 0.000 2.348 241 V HA 0.224 4.346 4.120 0.004 0.000 0.270 241 V C 0.462 176.602 176.094 0.077 0.000 1.037 241 V CA -0.617 61.736 62.300 0.088 0.000 0.872 241 V CB 0.748 32.631 31.823 0.100 0.000 1.002 241 V HN 0.836 nan 8.190 nan 0.000 0.464 242 Q N 7.418 127.249 119.800 0.052 0.000 2.417 242 Q HA 0.346 4.689 4.340 0.004 0.000 0.241 242 Q C -2.177 173.863 176.000 0.067 0.000 1.008 242 Q CA -0.911 54.922 55.803 0.051 0.000 0.901 242 Q CB 0.782 29.538 28.738 0.031 0.000 1.259 242 Q HN 0.483 nan 8.270 nan 0.000 0.489 243 P HA 0.280 nan 4.420 nan 0.000 0.287 243 P C -0.875 176.438 177.300 0.022 0.000 1.279 243 P CA -0.555 62.586 63.100 0.067 0.000 0.867 243 P CB 1.088 32.817 31.700 0.048 0.000 1.127 244 I N 1.631 122.210 120.570 0.015 0.000 2.416 244 I HA 0.138 4.311 4.170 0.004 0.000 0.288 244 I C 0.328 176.372 176.117 -0.120 0.000 1.051 244 I CA -0.495 60.720 61.300 -0.142 0.000 1.375 244 I CB 0.704 38.555 38.000 -0.248 0.000 1.407 244 I HN 0.058 nan 8.210 nan 0.000 0.516 245 V N 7.709 127.538 119.914 -0.143 0.000 2.350 245 V HA 0.344 4.466 4.120 0.004 0.000 0.285 245 V C 0.414 176.457 176.094 -0.086 0.000 1.014 245 V CA -0.678 61.573 62.300 -0.081 0.000 0.831 245 V CB 1.523 33.315 31.823 -0.052 0.000 1.000 245 V HN 0.458 nan 8.190 nan 0.000 0.433 246 L N 6.425 127.627 121.223 -0.035 0.000 2.452 246 L HA 0.324 4.666 4.340 0.004 0.000 0.267 246 L C -1.647 175.260 176.870 0.062 0.000 1.188 246 L CA -1.391 53.462 54.840 0.020 0.000 0.821 246 L CB 0.085 42.194 42.059 0.082 0.000 1.102 246 L HN 0.405 nan 8.230 nan 0.000 0.470 247 P HA 0.073 nan 4.420 nan 0.000 0.276 247 P C -1.071 176.325 177.300 0.159 0.000 1.264 247 P CA -0.187 62.947 63.100 0.057 0.000 0.815 247 P CB 0.380 32.082 31.700 0.002 0.000 1.121 248 E N -0.627 119.571 120.200 -0.003 0.000 2.506 248 E HA 0.272 4.624 4.350 0.004 0.000 0.308 248 E C -1.535 174.965 176.600 -0.167 0.000 0.931 248 E CA -0.639 55.840 56.400 0.132 0.000 0.800 248 E CB 0.761 30.521 29.700 0.101 0.000 1.292 248 E HN 0.211 nan 8.360 nan 0.000 0.401 249 K N 2.719 122.987 120.400 -0.219 0.000 2.477 249 K HA 0.298 4.620 4.320 0.004 0.000 0.255 249 K C -0.432 176.123 176.600 -0.075 0.000 0.952 249 K CA -0.944 55.070 56.287 -0.455 0.000 0.826 249 K CB 1.555 33.329 32.500 -1.210 0.000 1.331 249 K HN 0.315 nan 8.250 nan 0.000 0.437 250 D N 0.831 121.181 120.400 -0.083 0.000 2.095 250 D HA -0.080 4.562 4.640 0.004 0.000 0.192 250 D C 0.175 176.539 176.300 0.107 0.000 0.990 250 D CA 1.558 55.573 54.000 0.024 0.000 0.836 250 D CB 0.107 40.900 40.800 -0.012 0.000 0.979 250 D HN 0.258 nan 8.370 nan 0.000 0.447 251 S N -1.058 114.667 115.700 0.040 0.000 2.568 251 S HA 0.501 4.973 4.470 0.004 0.000 0.302 251 S C -1.055 173.595 174.600 0.082 0.000 1.082 251 S CA -0.780 57.506 58.200 0.144 0.000 1.009 251 S CB 1.451 64.695 63.200 0.073 0.000 1.069 251 S HN 0.128 nan 8.310 nan 0.000 0.500 252 W N 1.273 122.572 121.300 -0.002 0.000 2.689 252 W HA 0.562 5.225 4.660 0.004 0.000 0.340 252 W C 0.565 177.084 176.519 -0.001 0.000 1.060 252 W CA -0.661 56.683 57.345 -0.001 0.000 1.218 252 W CB 1.026 30.486 29.460 0.000 0.000 1.410 252 W HN 0.671 nan 8.180 nan 0.000 0.528 253 T N -2.114 112.553 114.554 0.189 0.000 2.936 253 T HA 0.379 4.731 4.350 0.004 0.000 0.282 253 T C 0.754 175.532 174.700 0.130 0.000 1.003 253 T CA -0.703 61.466 62.100 0.116 0.000 1.005 253 T CB 1.194 70.092 68.868 0.050 0.000 1.097 253 T HN 0.202 nan 8.240 nan 0.000 0.532 254 V N 1.784 121.749 119.914 0.085 0.000 2.282 254 V HA -0.225 3.897 4.120 0.004 0.000 0.249 254 V C 2.855 178.994 176.094 0.074 0.000 1.057 254 V CA 2.420 64.762 62.300 0.071 0.000 1.032 254 V CB -1.312 30.538 31.823 0.046 0.000 0.645 254 V HN 1.027 nan 8.190 nan 0.000 0.447 255 N N 0.185 118.920 118.700 0.059 0.000 2.025 255 N HA -0.258 4.484 4.740 0.004 0.000 0.194 255 N C 1.576 177.130 175.510 0.074 0.000 1.044 255 N CA 1.981 55.061 53.050 0.050 0.000 0.851 255 N CB -0.162 38.342 38.487 0.028 0.000 1.036 255 N HN 0.471 nan 8.380 nan 0.000 0.422 256 D N 0.796 121.249 120.400 0.089 0.000 2.149 256 D HA -0.163 4.479 4.640 0.004 0.000 0.194 256 D C 1.987 178.431 176.300 0.240 0.000 1.001 256 D CA 0.976 55.053 54.000 0.128 0.000 0.849 256 D CB -0.295 40.570 40.800 0.108 0.000 0.939 256 D HN 0.478 nan 8.370 nan 0.000 0.449 257 I N 0.357 121.071 120.570 0.240 0.000 2.277 257 I HA -0.207 3.966 4.170 0.004 0.000 0.243 257 I C 2.462 178.650 176.117 0.118 0.000 1.094 257 I CA 0.704 62.119 61.300 0.191 0.000 1.393 257 I CB -0.271 37.803 38.000 0.124 0.000 1.078 257 I HN -0.039 nan 8.210 nan 0.000 0.417 258 Q N 1.052 120.907 119.800 0.092 0.000 2.077 258 Q HA -0.254 4.088 4.340 0.004 0.000 0.206 258 Q C 2.209 178.251 176.000 0.070 0.000 0.989 258 Q CA 1.726 57.568 55.803 0.065 0.000 0.853 258 Q CB -0.102 28.666 28.738 0.051 0.000 0.907 258 Q HN 0.491 nan 8.270 nan 0.000 0.418 259 K N 0.296 120.743 120.400 0.079 0.000 1.973 259 K HA -0.171 4.151 4.320 0.004 0.000 0.212 259 K C 2.114 178.776 176.600 0.103 0.000 1.047 259 K CA 1.073 57.404 56.287 0.074 0.000 0.937 259 K CB -0.448 32.089 32.500 0.062 0.000 0.721 259 K HN 0.054 nan 8.250 nan 0.000 0.440 260 L N 1.733 123.039 121.223 0.139 0.000 2.010 260 L HA -0.240 4.103 4.340 0.004 0.000 0.219 260 L C 2.104 179.061 176.870 0.144 0.000 1.077 260 L CA 1.715 56.655 54.840 0.168 0.000 0.773 260 L CB -0.654 41.541 42.059 0.226 0.000 0.892 260 L HN -0.005 nan 8.230 nan 0.000 0.436 261 V N 0.108 120.086 119.914 0.106 0.000 2.469 261 V HA -0.245 3.877 4.120 0.004 0.000 0.251 261 V C 2.604 178.750 176.094 0.086 0.000 1.064 261 V CA 1.740 64.086 62.300 0.077 0.000 1.066 261 V CB -1.767 30.084 31.823 0.048 0.000 0.667 261 V HN 0.674 nan 8.190 nan 0.000 0.461 262 G N -0.289 108.567 108.800 0.094 0.000 2.403 262 G HA2 -0.176 3.786 3.960 0.004 0.000 0.216 262 G HA3 -0.176 3.786 3.960 0.004 0.000 0.216 262 G C 1.666 176.654 174.900 0.148 0.000 1.154 262 G CA 0.617 45.775 45.100 0.096 0.000 0.784 262 G HN 0.491 nan 8.290 nan 0.000 0.538 263 K N -0.003 120.512 120.400 0.192 0.000 2.007 263 K HA 0.122 4.445 4.320 0.004 0.000 0.206 263 K C 2.483 179.283 176.600 0.332 0.000 1.047 263 K CA 0.702 57.187 56.287 0.331 0.000 0.937 263 K CB -0.376 32.358 32.500 0.390 0.000 0.718 263 K HN 0.213 nan 8.250 nan 0.000 0.438 264 L N 1.449 122.840 121.223 0.281 0.000 1.990 264 L HA -0.291 4.051 4.340 0.004 0.000 0.213 264 L C 2.384 179.264 176.870 0.016 0.000 1.072 264 L CA 1.467 56.408 54.840 0.168 0.000 0.755 264 L CB -0.822 41.317 42.059 0.133 0.000 0.889 264 L HN 0.278 nan 8.230 nan 0.000 0.432 265 N N -0.323 118.403 118.700 0.043 0.000 2.011 265 N HA -0.312 4.430 4.740 0.004 0.000 0.199 265 N C 1.623 177.098 175.510 -0.059 0.000 1.047 265 N CA 2.178 55.225 53.050 -0.005 0.000 0.863 265 N CB -0.533 37.975 38.487 0.036 0.000 1.056 265 N HN 0.394 nan 8.380 nan 0.000 0.427 266 W N 1.075 122.268 121.300 -0.177 0.000 2.318 266 W HA -0.129 4.533 4.660 0.005 0.000 0.313 266 W C 2.286 178.544 176.519 -0.436 0.000 1.221 266 W CA 2.633 59.829 57.345 -0.248 0.000 1.266 266 W CB -0.860 28.491 29.460 -0.182 0.000 1.150 266 W HN 0.218 nan 8.180 nan 0.000 0.496 267 A N 0.007 122.549 122.820 -0.464 0.000 2.125 267 A HA -0.188 4.134 4.320 0.004 0.000 0.219 267 A C 1.962 179.161 177.584 -0.641 0.000 1.156 267 A CA 2.033 53.496 52.037 -0.956 0.000 0.671 267 A CB -1.416 16.698 19.000 -1.475 0.000 0.794 267 A HN 0.425 nan 8.150 nan 0.000 0.459 268 S N -0.887 114.542 115.700 -0.452 0.000 2.603 268 S HA -0.102 4.371 4.470 0.004 0.000 0.229 268 S C 1.459 175.772 174.600 -0.477 0.000 0.972 268 S CA 0.919 58.919 58.200 -0.333 0.000 0.935 268 S CB -0.302 62.765 63.200 -0.222 0.000 0.769 268 S HN 0.697 nan 8.310 nan 0.000 0.536 269 Q N 0.051 119.388 119.800 -0.771 0.000 2.435 269 Q HA 0.260 4.602 4.340 0.004 0.000 0.207 269 Q C 1.426 176.841 176.000 -0.974 0.000 0.956 269 Q CA 0.837 56.033 55.803 -1.012 0.000 0.917 269 Q CB -0.116 27.625 28.738 -1.661 0.000 0.997 269 Q HN 0.676 nan 8.270 nan 0.000 0.497 270 I N -1.821 118.278 120.570 -0.786 0.000 3.341 270 I HA -0.027 4.145 4.170 0.004 0.000 0.243 270 I C -0.206 175.547 176.117 -0.608 0.000 1.094 270 I CA 0.049 60.943 61.300 -0.676 0.000 1.507 270 I CB 0.421 37.984 38.000 -0.728 0.000 1.441 270 I HN -0.034 nan 8.210 nan 0.000 0.465 271 Y N 1.760 121.906 120.300 -0.257 0.000 2.518 271 Y HA 0.280 4.832 4.550 0.003 0.000 0.344 271 Y C -1.946 173.839 175.900 -0.192 0.000 0.982 271 Y CA -2.363 55.630 58.100 -0.178 0.000 1.234 271 Y CB 0.036 38.427 38.460 -0.116 0.000 1.114 271 Y HN 0.013 nan 8.280 nan 0.000 0.515 272 P HA -0.069 nan 4.420 nan 0.000 0.223 272 P C 1.522 178.791 177.300 -0.051 0.000 1.151 272 P CA 1.103 64.146 63.100 -0.095 0.000 0.787 272 P CB 0.453 32.090 31.700 -0.106 0.000 0.788 273 G N -0.854 107.938 108.800 -0.013 0.000 2.848 273 G HA2 -0.016 3.946 3.960 0.004 0.000 0.208 273 G HA3 -0.016 3.946 3.960 0.004 0.000 0.208 273 G C 0.530 175.418 174.900 -0.019 0.000 1.152 273 G CA -0.137 44.954 45.100 -0.015 0.000 0.789 273 G HN 0.243 nan 8.290 nan 0.000 0.531 274 I N 1.186 121.747 120.570 -0.016 0.000 2.529 274 I HA 0.215 4.387 4.170 0.004 0.000 0.284 274 I C -0.244 175.853 176.117 -0.033 0.000 1.082 274 I CA -0.042 61.246 61.300 -0.020 0.000 1.406 274 I CB 1.139 39.134 38.000 -0.008 0.000 1.405 274 I HN -0.116 nan 8.210 nan 0.000 0.548 275 K N 5.698 126.082 120.400 -0.027 0.000 2.371 275 K HA 0.366 4.688 4.320 0.004 0.000 0.251 275 K C 0.165 176.750 176.600 -0.025 0.000 0.934 275 K CA -0.530 55.739 56.287 -0.031 0.000 0.798 275 K CB 2.427 34.908 32.500 -0.032 0.000 1.204 275 K HN 0.446 nan 8.250 nan 0.000 0.427 276 V N -0.769 119.130 119.914 -0.026 0.000 3.612 276 V HA 0.002 4.124 4.120 0.004 0.000 0.268 276 V C 1.715 177.792 176.094 -0.027 0.000 1.365 276 V CA 0.195 62.483 62.300 -0.021 0.000 1.044 276 V CB -0.266 31.551 31.823 -0.010 0.000 0.820 276 V HN 0.777 nan 8.190 nan 0.000 0.444 277 R N 0.924 121.407 120.500 -0.029 0.000 2.293 277 R HA -0.326 4.016 4.340 0.004 0.000 0.228 277 R C 2.103 178.385 176.300 -0.031 0.000 1.105 277 R CA 2.466 58.549 56.100 -0.029 0.000 0.860 277 R CB -1.637 28.645 30.300 -0.030 0.000 0.923 277 R HN 0.454 nan 8.270 nan 0.000 0.414 278 Q N 0.917 120.694 119.800 -0.038 0.000 2.045 278 Q HA -0.091 4.251 4.340 0.004 0.000 0.206 278 Q C 2.513 178.484 176.000 -0.049 0.000 0.991 278 Q CA 1.784 57.562 55.803 -0.043 0.000 0.851 278 Q CB -0.566 28.141 28.738 -0.051 0.000 0.911 278 Q HN 0.508 nan 8.270 nan 0.000 0.418 279 L N -0.269 120.919 121.223 -0.059 0.000 2.043 279 L HA -0.266 4.076 4.340 0.004 0.000 0.212 279 L C 2.613 179.460 176.870 -0.037 0.000 1.075 279 L CA 1.138 55.940 54.840 -0.064 0.000 0.752 279 L CB -0.525 41.493 42.059 -0.069 0.000 0.891 279 L HN 0.271 nan 8.230 nan 0.000 0.432 280 C N -0.665 118.620 119.300 -0.026 0.000 2.432 280 C HA -0.092 4.370 4.460 0.004 0.000 0.282 280 C C 2.744 177.725 174.990 -0.015 0.000 1.388 280 C CA 0.251 59.260 59.018 -0.014 0.000 1.777 280 C CB -0.744 26.989 27.740 -0.012 0.000 1.882 280 C HN 0.387 nan 8.230 nan 0.000 0.520 281 K N 1.647 122.034 120.400 -0.022 0.000 1.984 281 K HA -0.055 4.267 4.320 0.004 0.000 0.209 281 K C 1.508 178.098 176.600 -0.017 0.000 1.046 281 K CA 1.147 57.422 56.287 -0.019 0.000 0.934 281 K CB -0.970 31.516 32.500 -0.024 0.000 0.717 281 K HN 0.536 nan 8.250 nan 0.000 0.438 282 L N 0.067 121.276 121.223 -0.023 0.000 2.786 282 L HA 0.086 4.428 4.340 0.004 0.000 0.250 282 L C 1.283 178.148 176.870 -0.008 0.000 1.151 282 L CA 0.993 55.822 54.840 -0.019 0.000 0.910 282 L CB -0.752 41.289 42.059 -0.031 0.000 1.082 282 L HN -0.072 nan 8.230 nan 0.000 0.433 283 L N -0.498 120.722 121.223 -0.005 0.000 2.906 283 L HA 0.358 4.700 4.340 0.004 0.000 0.255 283 L C 0.978 177.851 176.870 0.005 0.000 1.166 283 L CA 0.003 54.846 54.840 0.005 0.000 0.977 283 L CB -0.176 41.887 42.059 0.007 0.000 1.313 283 L HN 0.431 nan 8.230 nan 0.000 0.549 284 R N 0.093 120.593 120.500 0.001 0.000 2.441 284 R HA 0.573 4.915 4.340 0.004 0.000 0.284 284 R C 0.062 176.364 176.300 0.003 0.000 1.070 284 R CA 0.748 56.849 56.100 0.001 0.000 1.047 284 R CB 0.537 30.835 30.300 -0.002 0.000 1.016 284 R HN 0.222 nan 8.270 nan 0.000 0.477 285 G N 1.116 109.919 108.800 0.004 0.000 2.422 285 G HA2 -0.165 3.797 3.960 0.004 0.000 0.607 285 G HA3 -0.165 3.797 3.960 0.004 0.000 0.607 285 G C -0.834 174.070 174.900 0.007 0.000 1.270 285 G CA -0.241 44.862 45.100 0.005 0.000 0.992 285 G HN 0.886 nan 8.290 nan 0.000 0.499 286 T N -1.646 112.913 114.554 0.007 0.000 3.141 286 T HA 0.681 5.033 4.350 0.004 0.000 0.377 286 T C -0.271 174.434 174.700 0.009 0.000 1.258 286 T CA 0.112 62.217 62.100 0.008 0.000 1.263 286 T CB 0.638 69.510 68.868 0.007 0.000 1.066 286 T HN 1.063 nan 8.240 nan 0.000 0.546 287 K N 1.286 121.692 120.400 0.011 0.000 2.350 287 K HA 0.872 5.194 4.320 0.004 0.000 0.241 287 K C 0.050 176.658 176.600 0.014 0.000 0.994 287 K CA -1.361 54.934 56.287 0.012 0.000 0.839 287 K CB 1.541 34.050 32.500 0.014 0.000 1.244 287 K HN 0.375 nan 8.250 nan 0.000 0.443 288 A N 1.469 124.297 122.820 0.013 0.000 2.598 288 A HA -0.055 4.267 4.320 0.004 0.000 0.239 288 A C 0.898 178.492 177.584 0.017 0.000 1.032 288 A CA -0.285 51.760 52.037 0.013 0.000 0.760 288 A CB -0.268 18.738 19.000 0.011 0.000 0.946 288 A HN 0.737 nan 8.150 nan 0.000 0.512 289 L N 2.824 124.056 121.223 0.015 0.000 2.187 289 L HA -0.131 4.211 4.340 0.004 0.000 0.213 289 L C 2.622 179.504 176.870 0.020 0.000 1.100 289 L CA 2.801 57.652 54.840 0.018 0.000 0.765 289 L CB -0.479 41.588 42.059 0.014 0.000 0.904 289 L HN 0.928 nan 8.230 nan 0.000 0.437 290 T N -4.287 110.276 114.554 0.015 0.000 3.107 290 T HA 0.036 4.388 4.350 0.004 0.000 0.249 290 T C 0.823 175.534 174.700 0.018 0.000 1.096 290 T CA -0.364 61.744 62.100 0.013 0.000 1.012 290 T CB -0.226 68.644 68.868 0.005 0.000 0.977 290 T HN 0.293 nan 8.240 nan 0.000 0.527 291 E N 1.648 121.862 120.200 0.023 0.000 2.360 291 E HA 0.233 4.585 4.350 0.004 0.000 0.269 291 E C -0.697 175.927 176.600 0.040 0.000 1.022 291 E CA -0.319 56.097 56.400 0.026 0.000 0.887 291 E CB 0.881 30.595 29.700 0.023 0.000 0.990 291 E HN 0.058 nan 8.360 nan 0.000 0.426 292 V N 5.931 125.870 119.914 0.041 0.000 2.555 292 V HA 0.075 4.197 4.120 0.004 0.000 0.286 292 V C 0.290 176.423 176.094 0.065 0.000 1.044 292 V CA -0.094 62.243 62.300 0.062 0.000 1.026 292 V CB 0.821 32.677 31.823 0.054 0.000 0.981 292 V HN 0.522 nan 8.190 nan 0.000 0.480 293 I N 7.141 127.764 120.570 0.089 0.000 2.441 293 I HA 0.463 4.635 4.170 0.004 0.000 0.295 293 I C -2.119 174.035 176.117 0.062 0.000 0.994 293 I CA -2.736 58.602 61.300 0.064 0.000 1.144 293 I CB 1.772 39.804 38.000 0.054 0.000 1.314 293 I HN 0.450 nan 8.210 nan 0.000 0.445 294 P HA 0.313 nan 4.420 nan 0.000 0.281 294 P C -0.786 176.503 177.300 -0.019 0.000 1.252 294 P CA -0.444 62.667 63.100 0.018 0.000 0.778 294 P CB 1.250 32.957 31.700 0.012 0.000 0.895 295 L N 3.347 124.542 121.223 -0.047 0.000 2.313 295 L HA 0.180 4.522 4.340 0.004 0.000 0.282 295 L C 1.480 178.303 176.870 -0.079 0.000 1.092 295 L CA -0.314 54.459 54.840 -0.111 0.000 0.831 295 L CB 0.654 42.592 42.059 -0.200 0.000 1.159 295 L HN 0.491 nan 8.230 nan 0.000 0.442 296 T N -1.329 113.180 114.554 -0.076 0.000 2.918 296 T HA 0.030 4.382 4.350 0.004 0.000 0.302 296 T C 0.977 175.640 174.700 -0.062 0.000 1.045 296 T CA -0.659 61.408 62.100 -0.056 0.000 1.114 296 T CB 1.433 70.272 68.868 -0.048 0.000 0.965 296 T HN 0.592 nan 8.240 nan 0.000 0.540 297 E N 1.013 121.186 120.200 -0.045 0.000 2.219 297 E HA -0.163 4.189 4.350 0.004 0.000 0.198 297 E C 1.737 178.309 176.600 -0.047 0.000 0.998 297 E CA 1.440 57.816 56.400 -0.041 0.000 0.818 297 E CB -0.169 29.514 29.700 -0.028 0.000 0.741 297 E HN 0.812 nan 8.360 nan 0.000 0.477 298 E N -0.630 119.541 120.200 -0.047 0.000 2.072 298 E HA 0.022 4.374 4.350 0.004 0.000 0.190 298 E C 1.843 178.405 176.600 -0.064 0.000 0.982 298 E CA 1.183 57.555 56.400 -0.048 0.000 0.803 298 E CB -0.449 29.227 29.700 -0.041 0.000 0.755 298 E HN 0.332 nan 8.360 nan 0.000 0.453 299 A N 1.272 124.043 122.820 -0.082 0.000 1.898 299 A HA -0.200 4.122 4.320 0.004 0.000 0.216 299 A C 1.938 179.442 177.584 -0.134 0.000 1.181 299 A CA 1.361 53.330 52.037 -0.113 0.000 0.620 299 A CB -0.400 18.515 19.000 -0.142 0.000 0.819 299 A HN 0.096 nan 8.150 nan 0.000 0.442 300 E N -0.360 119.765 120.200 -0.125 0.000 2.035 300 E HA -0.257 4.096 4.350 0.004 0.000 0.204 300 E C 2.024 178.573 176.600 -0.085 0.000 1.025 300 E CA 1.680 58.011 56.400 -0.115 0.000 0.835 300 E CB -0.735 28.918 29.700 -0.078 0.000 0.764 300 E HN 0.543 nan 8.360 nan 0.000 0.457 301 L N 1.652 122.837 121.223 -0.062 0.000 2.046 301 L HA -0.180 4.163 4.340 0.004 0.000 0.208 301 L C 2.384 179.225 176.870 -0.048 0.000 1.077 301 L CA 2.227 57.039 54.840 -0.046 0.000 0.747 301 L CB -0.603 41.434 42.059 -0.036 0.000 0.896 301 L HN 0.169 nan 8.230 nan 0.000 0.432 302 E N -0.478 119.688 120.200 -0.057 0.000 2.085 302 E HA -0.286 4.066 4.350 0.004 0.000 0.194 302 E C 2.293 178.860 176.600 -0.055 0.000 0.994 302 E CA 1.880 58.248 56.400 -0.053 0.000 0.801 302 E CB -0.353 29.311 29.700 -0.060 0.000 0.743 302 E HN 0.634 nan 8.360 nan 0.000 0.453 303 L N 0.022 121.198 121.223 -0.078 0.000 2.109 303 L HA -0.078 4.264 4.340 0.004 0.000 0.207 303 L C 2.447 179.291 176.870 -0.044 0.000 1.086 303 L CA 1.159 55.953 54.840 -0.076 0.000 0.760 303 L CB -0.255 41.717 42.059 -0.146 0.000 0.910 303 L HN 0.254 nan 8.230 nan 0.000 0.437 304 A N -0.545 122.249 122.820 -0.043 0.000 1.930 304 A HA -0.211 4.111 4.320 0.004 0.000 0.217 304 A C 2.071 179.641 177.584 -0.024 0.000 1.175 304 A CA 1.513 53.535 52.037 -0.025 0.000 0.627 304 A CB -0.420 18.566 19.000 -0.024 0.000 0.815 304 A HN 0.505 nan 8.150 nan 0.000 0.443 305 E N 0.087 120.270 120.200 -0.028 0.000 2.077 305 E HA -0.184 4.168 4.350 0.004 0.000 0.193 305 E C 1.724 178.303 176.600 -0.035 0.000 0.989 305 E CA 1.131 57.514 56.400 -0.028 0.000 0.800 305 E CB -0.228 29.456 29.700 -0.028 0.000 0.746 305 E HN 0.561 nan 8.360 nan 0.000 0.452 306 N N 0.968 119.649 118.700 -0.030 0.000 2.104 306 N HA -0.167 4.575 4.740 0.004 0.000 0.190 306 N C 1.781 177.270 175.510 -0.035 0.000 1.024 306 N CA 1.061 54.095 53.050 -0.027 0.000 0.853 306 N CB -0.297 38.191 38.487 0.003 0.000 1.008 306 N HN 0.164 nan 8.380 nan 0.000 0.424 307 R N 0.932 121.420 120.500 -0.020 0.000 2.073 307 R HA -0.042 4.300 4.340 0.004 0.000 0.234 307 R C 1.946 178.220 176.300 -0.043 0.000 1.134 307 R CA 0.884 56.973 56.100 -0.019 0.000 0.952 307 R CB -0.105 30.194 30.300 -0.001 0.000 0.850 307 R HN 0.224 nan 8.270 nan 0.000 0.433 308 E N 0.796 120.972 120.200 -0.040 0.000 2.085 308 E HA -0.186 4.166 4.350 0.004 0.000 0.194 308 E C 2.047 178.600 176.600 -0.079 0.000 0.994 308 E CA 1.155 57.530 56.400 -0.041 0.000 0.801 308 E CB -0.140 29.544 29.700 -0.026 0.000 0.743 308 E HN 0.400 nan 8.360 nan 0.000 0.453 309 I N 0.685 121.183 120.570 -0.120 0.000 2.179 309 I HA -0.260 3.913 4.170 0.004 0.000 0.242 309 I C 2.245 178.112 176.117 -0.417 0.000 1.088 309 I CA 0.885 62.052 61.300 -0.222 0.000 1.357 309 I CB -0.268 37.599 38.000 -0.222 0.000 1.051 309 I HN 0.049 nan 8.210 nan 0.000 0.409 310 L N 0.444 121.444 121.223 -0.373 0.000 2.549 310 L HA -0.123 4.219 4.340 0.004 0.000 0.229 310 L C 2.147 178.926 176.870 -0.152 0.000 1.158 310 L CA 0.658 55.282 54.840 -0.359 0.000 0.842 310 L CB -0.559 41.433 42.059 -0.112 0.000 0.952 310 L HN 0.178 nan 8.230 nan 0.000 0.452 311 K N 0.202 120.538 120.400 -0.107 0.000 2.442 311 K HA -0.039 4.283 4.320 0.004 0.000 0.198 311 K C 0.102 176.709 176.600 0.011 0.000 1.044 311 K CA 0.815 57.085 56.287 -0.029 0.000 0.948 311 K CB 0.227 32.718 32.500 -0.015 0.000 0.762 311 K HN 0.409 nan 8.250 nan 0.000 0.472 312 E N -1.023 119.184 120.200 0.011 0.000 2.433 312 E HA 0.271 4.623 4.350 0.004 0.000 0.278 312 E C -2.759 173.955 176.600 0.191 0.000 0.976 312 E CA -2.282 54.176 56.400 0.097 0.000 0.793 312 E CB 2.020 31.789 29.700 0.115 0.000 1.311 312 E HN -0.186 nan 8.360 nan 0.000 0.460 313 P HA 0.029 nan 4.420 nan 0.000 0.274 313 P C -0.699 176.751 177.300 0.251 0.000 1.231 313 P CA -0.427 62.833 63.100 0.267 0.000 0.790 313 P CB 0.526 32.332 31.700 0.177 0.000 0.951 314 V N 3.561 123.566 119.914 0.152 0.000 2.673 314 V HA -0.029 4.093 4.120 0.004 0.000 0.303 314 V C 0.500 176.617 176.094 0.038 0.000 1.046 314 V CA 0.334 62.624 62.300 -0.017 0.000 1.126 314 V CB -0.540 31.103 31.823 -0.301 0.000 0.934 314 V HN 0.496 nan 8.190 nan 0.000 0.487 315 H N 4.171 123.256 119.070 0.026 0.000 2.711 315 H HA 0.341 4.899 4.556 0.004 0.000 0.381 315 H C 1.400 176.679 175.328 -0.081 0.000 1.535 315 H CA 0.045 56.090 56.048 -0.005 0.000 1.470 315 H CB 0.268 30.054 29.762 0.040 0.000 1.551 315 H HN 1.094 nan 8.280 nan 0.000 0.613 316 G N -0.213 108.611 108.800 0.040 0.000 2.203 316 G HA2 -0.278 3.684 3.960 0.004 0.000 0.263 316 G HA3 -0.278 3.684 3.960 0.004 0.000 0.263 316 G C -0.190 174.459 174.900 -0.418 0.000 1.012 316 G CA 0.501 45.559 45.100 -0.070 0.000 0.749 316 G HN 0.377 nan 8.290 nan 0.000 0.512 317 V N 0.631 120.149 119.914 -0.659 0.000 2.350 317 V HA 0.668 4.790 4.120 0.004 0.000 0.276 317 V C -0.331 175.287 176.094 -0.795 0.000 1.028 317 V CA -0.656 61.343 62.300 -0.501 0.000 0.860 317 V CB 0.743 32.445 31.823 -0.203 0.000 0.990 317 V HN 0.264 nan 8.190 nan 0.000 0.453 318 Y N 3.070 123.424 120.300 0.089 0.000 2.492 318 Y HA 0.417 4.969 4.550 0.004 0.000 0.346 318 Y C -0.312 175.663 175.900 0.124 0.000 0.997 318 Y CA -1.346 56.822 58.100 0.115 0.000 1.025 318 Y CB 1.434 39.938 38.460 0.072 0.000 1.263 318 Y HN 0.655 nan 8.280 nan 0.000 0.454 319 Y N 2.548 122.961 120.300 0.189 0.000 2.526 319 Y HA 0.262 4.814 4.550 0.004 0.000 0.330 319 Y C -0.378 175.552 175.900 0.050 0.000 1.156 319 Y CA 0.043 58.177 58.100 0.058 0.000 1.419 319 Y CB 0.631 39.157 38.460 0.110 0.000 1.250 319 Y HN 0.688 nan 8.280 nan 0.000 0.540 320 D N 8.336 128.350 120.400 -0.642 0.000 2.461 320 D HA 0.333 4.975 4.640 0.004 0.000 0.240 320 D C -2.176 173.575 176.300 -0.914 0.000 1.094 320 D CA -2.627 51.007 54.000 -0.611 0.000 0.868 320 D CB 1.895 42.541 40.800 -0.258 0.000 1.062 320 D HN 0.288 nan 8.370 nan 0.000 0.530 321 P HA -0.190 nan 4.420 nan 0.000 0.217 321 P C 1.104 178.257 177.300 -0.246 0.000 1.151 321 P CA 1.244 64.011 63.100 -0.554 0.000 0.849 321 P CB 0.103 31.648 31.700 -0.258 0.000 0.787 322 S N -2.298 113.275 115.700 -0.211 0.000 2.595 322 S HA -0.022 4.451 4.470 0.004 0.000 0.235 322 S C 0.643 175.184 174.600 -0.098 0.000 0.974 322 S CA 0.577 58.709 58.200 -0.114 0.000 0.942 322 S CB -0.739 62.405 63.200 -0.093 0.000 0.766 322 S HN 0.137 nan 8.310 nan 0.000 0.536 323 K N 1.295 121.613 120.400 -0.136 0.000 2.371 323 K HA 0.366 4.688 4.320 0.004 0.000 0.251 323 K C -1.124 175.431 176.600 -0.075 0.000 0.934 323 K CA -0.857 55.373 56.287 -0.096 0.000 0.798 323 K CB 1.181 33.619 32.500 -0.104 0.000 1.204 323 K HN 0.088 nan 8.250 nan 0.000 0.427 324 D N 1.249 121.612 120.400 -0.062 0.000 2.364 324 D HA 0.005 4.647 4.640 0.004 0.000 0.236 324 D C -0.313 175.914 176.300 -0.121 0.000 1.221 324 D CA 0.140 54.097 54.000 -0.070 0.000 0.891 324 D CB 0.688 41.443 40.800 -0.075 0.000 1.190 324 D HN 0.028 nan 8.370 nan 0.000 0.449 325 L N 1.482 122.604 121.223 -0.168 0.000 2.307 325 L HA 0.425 4.767 4.340 0.004 0.000 0.284 325 L C -0.302 176.349 176.870 -0.365 0.000 1.023 325 L CA -0.359 54.302 54.840 -0.299 0.000 0.810 325 L CB 1.138 42.986 42.059 -0.351 0.000 1.231 325 L HN 0.245 nan 8.230 nan 0.000 0.423 326 I N 3.457 123.719 120.570 -0.514 0.000 2.509 326 I HA 0.673 4.845 4.170 0.004 0.000 0.293 326 I C -0.385 175.231 176.117 -0.836 0.000 1.020 326 I CA -0.752 60.145 61.300 -0.672 0.000 1.088 326 I CB 1.997 39.498 38.000 -0.832 0.000 1.267 326 I HN 0.670 nan 8.210 nan 0.000 0.430 327 A N 5.519 127.881 122.820 -0.763 0.000 2.332 327 A HA 0.551 4.873 4.320 0.004 0.000 0.300 327 A C -0.739 176.534 177.584 -0.519 0.000 1.153 327 A CA -0.489 51.106 52.037 -0.736 0.000 0.764 327 A CB 1.151 19.455 19.000 -1.160 0.000 1.174 327 A HN 0.774 nan 8.150 nan 0.000 0.467 328 E N 2.464 122.536 120.200 -0.213 0.000 2.202 328 E HA 0.718 5.070 4.350 0.004 0.000 0.272 328 E C -1.293 175.373 176.600 0.111 0.000 0.951 328 E CA -0.522 55.880 56.400 0.003 0.000 0.813 328 E CB 1.179 30.984 29.700 0.174 0.000 1.151 328 E HN 0.639 nan 8.360 nan 0.000 0.398 329 I N 2.825 123.494 120.570 0.165 0.000 2.582 329 I HA 0.241 4.413 4.170 0.004 0.000 0.292 329 I C -1.029 175.251 176.117 0.272 0.000 1.066 329 I CA -0.887 60.571 61.300 0.263 0.000 1.053 329 I CB 2.094 40.261 38.000 0.278 0.000 1.241 329 I HN 0.443 nan 8.210 nan 0.000 0.421 330 Q N 4.353 124.331 119.800 0.296 0.000 2.365 330 Q HA 0.399 4.741 4.340 0.004 0.000 0.269 330 Q C -0.762 175.345 176.000 0.177 0.000 1.061 330 Q CA -0.815 55.115 55.803 0.212 0.000 0.816 330 Q CB 2.400 31.237 28.738 0.166 0.000 1.325 330 Q HN 0.342 nan 8.270 nan 0.000 0.446 331 K N 1.954 122.345 120.400 -0.015 0.000 2.285 331 K HA 0.123 4.445 4.320 0.004 0.000 0.286 331 K C -0.132 176.259 176.600 -0.348 0.000 1.072 331 K CA -0.101 55.900 56.287 -0.476 0.000 0.913 331 K CB 0.658 32.793 32.500 -0.608 0.000 1.067 331 K HN 0.515 nan 8.250 nan 0.000 0.479 332 Q N 2.704 122.278 119.800 -0.378 0.000 2.280 332 Q HA 0.125 4.467 4.340 0.004 0.000 0.201 332 Q C 0.555 176.413 176.000 -0.237 0.000 0.890 332 Q CA 0.423 56.100 55.803 -0.211 0.000 0.947 332 Q CB 0.768 29.444 28.738 -0.104 0.000 1.081 332 Q HN 1.027 nan 8.270 nan 0.000 0.502 333 G N 1.573 110.153 108.800 -0.366 0.000 2.888 333 G HA2 -0.296 3.666 3.960 0.004 0.000 0.441 333 G HA3 -0.296 3.666 3.960 0.004 0.000 0.441 333 G C -0.078 174.712 174.900 -0.182 0.000 1.461 333 G CA -0.131 44.815 45.100 -0.257 0.000 0.897 333 G HN 0.218 nan 8.290 nan 0.000 0.547 334 Q N -1.779 117.959 119.800 -0.103 0.000 2.439 334 Q HA -0.264 4.078 4.340 0.004 0.000 0.247 334 Q C 2.082 178.079 176.000 -0.006 0.000 0.899 334 Q CA 3.215 58.991 55.803 -0.044 0.000 1.201 334 Q CB -1.906 26.808 28.738 -0.041 0.000 1.608 334 Q HN 2.957 nan 8.270 nan 0.000 0.563 335 G N -1.356 107.443 108.800 -0.001 0.000 2.195 335 G HA2 -0.304 3.658 3.960 0.004 0.000 0.246 335 G HA3 -0.304 3.658 3.960 0.004 0.000 0.246 335 G C -0.011 175.023 174.900 0.224 0.000 0.984 335 G CA 0.447 45.648 45.100 0.169 0.000 0.633 335 G HN 0.310 nan 8.290 nan 0.000 0.525 336 Q N -0.599 119.201 119.800 0.001 0.000 2.243 336 Q HA 0.661 5.003 4.340 0.004 0.000 0.252 336 Q C -0.720 175.248 176.000 -0.054 0.000 0.909 336 Q CA 0.000 55.854 55.803 0.084 0.000 0.922 336 Q CB 0.747 29.501 28.738 0.026 0.000 1.215 336 Q HN 0.431 nan 8.270 nan 0.000 0.427 337 W N 0.732 122.146 121.300 0.190 0.000 2.957 337 W HA 0.491 5.153 4.660 0.003 0.000 0.336 337 W C -0.503 176.161 176.519 0.241 0.000 1.087 337 W CA -0.828 56.646 57.345 0.216 0.000 1.235 337 W CB 1.259 30.880 29.460 0.268 0.000 1.399 337 W HN 0.522 nan 8.180 nan 0.000 0.480 338 T N -0.038 114.741 114.554 0.374 0.000 2.895 338 T HA 0.818 5.170 4.350 0.004 0.000 0.283 338 T C -1.026 173.849 174.700 0.293 0.000 1.014 338 T CA -0.574 61.678 62.100 0.254 0.000 1.037 338 T CB 1.561 70.507 68.868 0.131 0.000 1.006 338 T HN 0.415 nan 8.240 nan 0.000 0.468 339 Y N -0.548 119.791 120.300 0.066 0.000 2.588 339 Y HA 0.810 5.362 4.550 0.003 0.000 0.343 339 Y C -1.359 174.486 175.900 -0.092 0.000 1.065 339 Y CA -1.507 56.599 58.100 0.011 0.000 1.038 339 Y CB 1.527 40.002 38.460 0.024 0.000 1.297 339 Y HN 0.584 nan 8.280 nan 0.000 0.467 340 Q N 2.363 122.169 119.800 0.010 0.000 2.305 340 Q HA 0.625 4.967 4.340 0.004 0.000 0.271 340 Q C -1.503 174.531 176.000 0.056 0.000 1.046 340 Q CA -0.521 55.257 55.803 -0.042 0.000 0.798 340 Q CB 3.084 31.802 28.738 -0.034 0.000 1.286 340 Q HN 0.772 nan 8.270 nan 0.000 0.435 341 I N 4.042 124.634 120.570 0.036 0.000 2.355 341 I HA 0.511 4.683 4.170 0.004 0.000 0.288 341 I C -1.015 175.053 176.117 -0.081 0.000 0.999 341 I CA -0.927 60.295 61.300 -0.129 0.000 1.163 341 I CB 0.341 38.303 38.000 -0.064 0.000 1.316 341 I HN 0.656 nan 8.210 nan 0.000 0.454 342 Y N 3.430 123.608 120.300 -0.203 0.000 2.689 342 Y HA 0.522 5.074 4.550 0.003 0.000 0.333 342 Y C -0.192 175.591 175.900 -0.196 0.000 1.190 342 Y CA -0.936 57.055 58.100 -0.182 0.000 1.063 342 Y CB 1.176 39.547 38.460 -0.148 0.000 1.294 342 Y HN 0.404 nan 8.280 nan 0.000 0.466 343 Q N -0.566 119.288 119.800 0.089 0.000 2.254 343 Q HA 0.286 4.628 4.340 0.004 0.000 0.259 343 Q C -0.779 175.289 176.000 0.114 0.000 0.815 343 Q CA 0.025 55.829 55.803 0.003 0.000 0.961 343 Q CB 1.566 30.272 28.738 -0.055 0.000 1.140 343 Q HN 0.578 nan 8.270 nan 0.000 0.502 344 E N 1.199 121.489 120.200 0.149 0.000 2.293 344 E HA 0.364 4.716 4.350 0.004 0.000 0.270 344 E C -2.715 173.818 176.600 -0.112 0.000 0.879 344 E CA -2.322 54.102 56.400 0.040 0.000 0.756 344 E CB 1.978 31.680 29.700 0.003 0.000 1.208 344 E HN -0.148 nan 8.360 nan 0.000 0.428 345 P HA -0.012 nan 4.420 nan 0.000 0.262 345 P C -0.323 176.653 177.300 -0.539 0.000 1.182 345 P CA 0.515 63.204 63.100 -0.684 0.000 0.761 345 P CB -0.075 31.336 31.700 -0.482 0.000 0.795 346 F N 0.578 120.297 119.950 -0.385 0.000 2.778 346 F HA -0.281 4.248 4.527 0.003 0.000 0.399 346 F C 0.735 176.393 175.800 -0.236 0.000 0.604 346 F CA 0.971 58.786 58.000 -0.308 0.000 1.106 346 F CB -1.681 37.090 39.000 -0.381 0.000 1.643 346 F HN 0.347 nan 8.300 nan 0.000 0.290 347 K N 1.776 122.115 120.400 -0.102 0.000 2.403 347 K HA 0.214 4.536 4.320 0.004 0.000 0.235 347 K C -0.104 176.489 176.600 -0.011 0.000 1.142 347 K CA -0.420 55.834 56.287 -0.054 0.000 1.114 347 K CB 0.126 32.602 32.500 -0.040 0.000 1.777 347 K HN 0.098 nan 8.250 nan 0.000 0.424 348 N N 1.598 120.303 118.700 0.008 0.000 2.508 348 N HA 0.050 4.792 4.740 0.004 0.000 0.264 348 N C 0.950 176.501 175.510 0.067 0.000 1.216 348 N CA 0.123 53.217 53.050 0.074 0.000 0.943 348 N CB 1.089 39.617 38.487 0.069 0.000 1.113 348 N HN 0.273 nan 8.380 nan 0.000 0.447 349 L N 0.235 121.506 121.223 0.080 0.000 2.357 349 L HA 0.223 4.565 4.340 0.004 0.000 0.211 349 L C 0.840 177.836 176.870 0.209 0.000 1.075 349 L CA 0.560 55.478 54.840 0.130 0.000 0.830 349 L CB 0.153 42.247 42.059 0.058 0.000 0.996 349 L HN 0.504 nan 8.230 nan 0.000 0.467 350 K N -0.296 120.205 120.400 0.168 0.000 2.587 350 K HA 0.391 4.713 4.320 0.004 0.000 0.276 350 K C -1.232 175.392 176.600 0.040 0.000 0.956 350 K CA -0.413 55.971 56.287 0.163 0.000 0.857 350 K CB 2.084 34.759 32.500 0.292 0.000 1.431 350 K HN -0.041 nan 8.250 nan 0.000 0.420 351 T N -0.989 113.521 114.554 -0.074 0.000 2.838 351 T HA 0.939 5.292 4.350 0.004 0.000 0.292 351 T C -0.060 174.296 174.700 -0.573 0.000 1.113 351 T CA -0.327 61.564 62.100 -0.349 0.000 1.008 351 T CB 1.972 70.679 68.868 -0.269 0.000 1.259 351 T HN 0.852 nan 8.240 nan 0.000 0.520 352 G N -0.169 108.016 108.800 -1.026 0.000 2.342 352 G HA2 0.538 4.500 3.960 0.004 0.000 0.297 352 G HA3 0.538 4.500 3.960 0.004 0.000 0.297 352 G C -2.108 172.480 174.900 -0.520 0.000 1.313 352 G CA -0.891 43.730 45.100 -0.798 0.000 0.830 352 G HN 0.830 nan 8.290 nan 0.000 0.506 353 K N -1.393 119.041 120.400 0.057 0.000 2.444 353 K HA 0.753 5.075 4.320 0.004 0.000 0.252 353 K C -2.108 174.786 176.600 0.490 0.000 0.993 353 K CA -1.055 55.387 56.287 0.259 0.000 0.847 353 K CB 2.501 35.086 32.500 0.142 0.000 1.340 353 K HN 0.727 nan 8.250 nan 0.000 0.446 354 Y N 0.499 120.987 120.300 0.312 0.000 2.399 354 Y HA 0.556 5.108 4.550 0.003 0.000 0.327 354 Y C -1.881 174.176 175.900 0.262 0.000 1.111 354 Y CA -0.563 57.685 58.100 0.246 0.000 1.047 354 Y CB 1.722 40.296 38.460 0.189 0.000 1.259 354 Y HN 0.652 nan 8.280 nan 0.000 0.434 355 A N 6.721 129.310 122.820 -0.385 0.000 2.324 355 A HA 0.696 5.018 4.320 0.004 0.000 0.330 355 A C -0.470 176.754 177.584 -0.599 0.000 1.165 355 A CA -0.938 50.948 52.037 -0.250 0.000 0.813 355 A CB 0.684 19.606 19.000 -0.130 0.000 1.197 355 A HN 0.940 nan 8.150 nan 0.000 0.484 356 R N 1.623 122.023 120.500 -0.166 0.000 2.905 356 R HA 0.355 4.697 4.340 0.004 0.000 0.273 356 R C -0.536 175.702 176.300 -0.103 0.000 1.033 356 R CA 0.028 56.088 56.100 -0.066 0.000 1.182 356 R CB 0.165 30.546 30.300 0.136 0.000 1.097 356 R HN 0.601 nan 8.270 nan 0.000 0.504 357 M N 1.350 120.942 119.600 -0.014 0.000 2.264 357 M HA 0.243 4.725 4.480 0.004 0.000 0.352 357 M C 0.341 176.663 176.300 0.036 0.000 1.173 357 M CA -0.662 54.636 55.300 -0.004 0.000 1.075 357 M CB 1.673 34.285 32.600 0.019 0.000 1.621 357 M HN 0.590 nan 8.290 nan 0.000 0.457 358 R N 2.307 122.820 120.500 0.022 0.000 3.236 358 R HA 0.019 4.361 4.340 0.004 0.000 0.350 358 R C 0.195 176.553 176.300 0.097 0.000 0.770 358 R CA 1.222 57.344 56.100 0.037 0.000 1.049 358 R CB -0.849 29.450 30.300 -0.001 0.000 0.909 358 R HN 1.030 nan 8.270 nan 0.000 0.381 359 G N 2.000 110.943 108.800 0.238 0.000 2.321 359 G HA2 0.059 4.021 3.960 0.004 0.000 0.177 359 G HA3 0.059 4.021 3.960 0.004 0.000 0.177 359 G C -0.079 174.843 174.900 0.037 0.000 1.072 359 G CA -0.235 45.009 45.100 0.239 0.000 0.768 359 G HN 0.826 nan 8.290 nan 0.000 0.481 360 A N 0.188 123.039 122.820 0.053 0.000 2.502 360 A HA 0.464 4.786 4.320 0.004 0.000 0.253 360 A C 1.308 178.850 177.584 -0.070 0.000 0.938 360 A CA 0.832 52.808 52.037 -0.102 0.000 1.086 360 A CB -0.468 18.510 19.000 -0.036 0.000 1.176 360 A HN 0.904 nan 8.150 nan 0.000 0.499 361 H N 0.243 119.307 119.070 -0.010 0.000 2.560 361 H HA -0.048 4.510 4.556 0.003 0.000 0.283 361 H C 1.122 176.449 175.328 -0.001 0.000 1.028 361 H CA 1.684 57.734 56.048 0.003 0.000 1.221 361 H CB -0.678 29.082 29.762 -0.003 0.000 1.363 361 H HN 0.531 nan 8.280 nan 0.000 0.594 362 T N -3.326 111.136 114.554 -0.153 0.000 3.144 362 T HA 0.085 4.437 4.350 0.004 0.000 0.290 362 T C 0.233 174.861 174.700 -0.121 0.000 0.966 362 T CA -0.619 61.420 62.100 -0.102 0.000 0.907 362 T CB 0.013 68.805 68.868 -0.127 0.000 1.152 362 T HN 0.117 nan 8.240 nan 0.000 0.532 363 N N 1.365 119.980 118.700 -0.142 0.000 2.569 363 N HA 0.277 5.020 4.740 0.004 0.000 0.254 363 N C -0.383 175.083 175.510 -0.074 0.000 1.004 363 N CA -0.182 52.762 53.050 -0.176 0.000 0.904 363 N CB 1.906 40.193 38.487 -0.334 0.000 1.165 363 N HN -0.012 nan 8.380 nan 0.000 0.513 364 D N 2.270 122.691 120.400 0.035 0.000 2.078 364 D HA -0.129 4.513 4.640 0.004 0.000 0.193 364 D C 1.908 178.298 176.300 0.150 0.000 0.990 364 D CA 1.189 55.325 54.000 0.226 0.000 0.827 364 D CB 0.248 41.212 40.800 0.272 0.000 0.975 364 D HN 0.318 nan 8.370 nan 0.000 0.451 365 V N 0.884 120.847 119.914 0.082 0.000 2.250 365 V HA -0.342 3.781 4.120 0.004 0.000 0.253 365 V C 2.451 178.494 176.094 -0.085 0.000 1.065 365 V CA 2.212 64.570 62.300 0.098 0.000 1.039 365 V CB -0.578 31.317 31.823 0.120 0.000 0.647 365 V HN 0.234 nan 8.190 nan 0.000 0.446 366 K N -0.495 119.645 120.400 -0.434 0.000 2.020 366 K HA -0.292 4.030 4.320 0.004 0.000 0.212 366 K C 2.342 178.799 176.600 -0.238 0.000 1.050 366 K CA 2.241 58.158 56.287 -0.617 0.000 0.929 366 K CB -0.233 31.756 32.500 -0.851 0.000 0.714 366 K HN 0.603 nan 8.250 nan 0.000 0.443 367 Q N 0.491 120.195 119.800 -0.160 0.000 2.061 367 Q HA -0.198 4.144 4.340 0.004 0.000 0.204 367 Q C 2.262 177.995 176.000 -0.445 0.000 0.984 367 Q CA 1.664 57.388 55.803 -0.132 0.000 0.846 367 Q CB -0.239 28.527 28.738 0.048 0.000 0.902 367 Q HN 0.377 nan 8.270 nan 0.000 0.421 368 L N 0.806 121.684 121.223 -0.575 0.000 1.990 368 L HA -0.230 4.112 4.340 0.004 0.000 0.213 368 L C 2.717 179.460 176.870 -0.210 0.000 1.072 368 L CA 2.243 56.711 54.840 -0.620 0.000 0.755 368 L CB -0.839 41.073 42.059 -0.246 0.000 0.889 368 L HN 0.492 nan 8.230 nan 0.000 0.432 369 T N -3.573 111.049 114.554 0.112 0.000 2.867 369 T HA -0.200 4.152 4.350 0.004 0.000 0.268 369 T C 1.527 176.251 174.700 0.040 0.000 1.057 369 T CA 1.345 63.620 62.100 0.291 0.000 1.136 369 T CB -0.338 68.740 68.868 0.349 0.000 0.874 369 T HN 0.457 nan 8.240 nan 0.000 0.466 370 E N 1.309 121.456 120.200 -0.088 0.000 2.106 370 E HA 0.024 4.376 4.350 0.004 0.000 0.192 370 E C 2.647 179.064 176.600 -0.306 0.000 0.984 370 E CA 1.029 57.364 56.400 -0.107 0.000 0.806 370 E CB -0.332 29.387 29.700 0.032 0.000 0.750 370 E HN 0.722 nan 8.360 nan 0.000 0.458 371 A N 1.051 123.469 122.820 -0.670 0.000 1.873 371 A HA -0.116 4.207 4.320 0.004 0.000 0.215 371 A C 2.531 179.829 177.584 -0.476 0.000 1.186 371 A CA 0.959 52.375 52.037 -1.036 0.000 0.616 371 A CB -0.735 17.488 19.000 -1.295 0.000 0.823 371 A HN 0.101 nan 8.150 nan 0.000 0.442 372 V N 0.518 120.231 119.914 -0.334 0.000 2.317 372 V HA -0.401 3.721 4.120 0.004 0.000 0.251 372 V C 2.705 178.715 176.094 -0.141 0.000 1.065 372 V CA 2.507 64.568 62.300 -0.398 0.000 1.049 372 V CB -1.048 30.554 31.823 -0.368 0.000 0.651 372 V HN 0.672 nan 8.190 nan 0.000 0.450 373 Q N -0.350 119.427 119.800 -0.039 0.000 2.046 373 Q HA -0.262 4.080 4.340 0.004 0.000 0.200 373 Q C 2.369 178.473 176.000 0.172 0.000 0.975 373 Q CA 1.788 57.666 55.803 0.126 0.000 0.836 373 Q CB -0.280 28.347 28.738 -0.185 0.000 0.896 373 Q HN 0.600 nan 8.270 nan 0.000 0.428 374 K N 1.111 121.523 120.400 0.020 0.000 2.032 374 K HA -0.170 4.153 4.320 0.004 0.000 0.209 374 K C 1.998 178.529 176.600 -0.115 0.000 1.048 374 K CA 1.337 57.623 56.287 -0.001 0.000 0.927 374 K CB -0.116 32.367 32.500 -0.029 0.000 0.712 374 K HN 0.129 nan 8.250 nan 0.000 0.441 375 I N 0.507 120.979 120.570 -0.163 0.000 2.226 375 I HA -0.275 3.897 4.170 0.004 0.000 0.245 375 I C 2.147 178.264 176.117 0.001 0.000 1.100 375 I CA 1.445 62.643 61.300 -0.170 0.000 1.374 375 I CB -0.554 37.384 38.000 -0.103 0.000 1.057 375 I HN 0.267 nan 8.210 nan 0.000 0.413 376 T N 0.213 114.848 114.554 0.135 0.000 2.674 376 T HA -0.207 4.145 4.350 0.004 0.000 0.265 376 T C 2.050 176.626 174.700 -0.207 0.000 1.039 376 T CA 2.302 64.404 62.100 0.004 0.000 1.150 376 T CB -0.679 68.151 68.868 -0.065 0.000 0.864 376 T HN 0.598 nan 8.240 nan 0.000 0.427 377 T N 1.446 115.950 114.554 -0.084 0.000 2.665 377 T HA -0.206 4.146 4.350 0.004 0.000 0.268 377 T C 1.762 176.413 174.700 -0.080 0.000 1.035 377 T CA 1.621 63.709 62.100 -0.020 0.000 1.151 377 T CB -0.597 68.388 68.868 0.195 0.000 0.862 377 T HN 0.489 nan 8.240 nan 0.000 0.438 378 E N 0.805 120.923 120.200 -0.137 0.000 2.085 378 E HA -0.133 4.219 4.350 0.004 0.000 0.194 378 E C 2.533 179.083 176.600 -0.084 0.000 0.994 378 E CA 1.260 57.543 56.400 -0.196 0.000 0.801 378 E CB -0.336 29.001 29.700 -0.605 0.000 0.743 378 E HN 0.614 nan 8.360 nan 0.000 0.453 379 S N 0.710 116.384 115.700 -0.043 0.000 2.353 379 S HA -0.181 4.292 4.470 0.004 0.000 0.222 379 S C 2.011 176.578 174.600 -0.055 0.000 1.035 379 S CA 1.004 59.286 58.200 0.137 0.000 1.025 379 S CB -0.246 62.974 63.200 0.034 0.000 0.902 379 S HN 0.174 nan 8.310 nan 0.000 0.440 380 I N 1.043 121.445 120.570 -0.280 0.000 2.069 380 I HA -0.200 3.973 4.170 0.004 0.000 0.237 380 I C 2.374 178.292 176.117 -0.331 0.000 1.053 380 I CA 1.545 62.572 61.300 -0.455 0.000 1.311 380 I CB -0.793 36.747 38.000 -0.766 0.000 1.030 380 I HN 0.191 nan 8.210 nan 0.000 0.398 381 V N 1.350 121.111 119.914 -0.254 0.000 2.277 381 V HA -0.350 3.772 4.120 0.004 0.000 0.255 381 V C 2.205 178.199 176.094 -0.166 0.000 1.074 381 V CA 2.418 64.644 62.300 -0.123 0.000 1.058 381 V CB -0.565 31.330 31.823 0.120 0.000 0.656 381 V HN 0.371 nan 8.190 nan 0.000 0.449 382 I N -2.458 117.871 120.570 -0.402 0.000 2.480 382 I HA -0.120 4.052 4.170 0.004 0.000 0.251 382 I C 2.017 177.348 176.117 -1.310 0.000 1.124 382 I CA 1.322 62.098 61.300 -0.872 0.000 1.444 382 I CB -0.208 36.877 38.000 -1.525 0.000 1.098 382 I HN 0.401 nan 8.210 nan 0.000 0.428 383 W N 0.141 120.992 121.300 -0.750 0.000 2.741 383 W HA 0.373 5.035 4.660 0.003 0.000 0.317 383 W C 1.206 177.186 176.519 -0.899 0.000 1.029 383 W CA 0.506 57.282 57.345 -0.950 0.000 1.511 383 W CB -0.005 28.926 29.460 -0.882 0.000 1.025 383 W HN 0.229 nan 8.180 nan 0.000 0.554 384 G N 2.978 111.449 108.800 -0.548 0.000 2.225 384 G HA2 -0.292 3.670 3.960 0.004 0.000 0.264 384 G HA3 -0.292 3.670 3.960 0.004 0.000 0.264 384 G C -0.078 174.857 174.900 0.059 0.000 1.060 384 G CA 0.811 45.841 45.100 -0.116 0.000 0.833 384 G HN 0.375 nan 8.290 nan 0.000 0.498 385 K N -1.803 118.543 120.400 -0.090 0.000 2.578 385 K HA 0.687 5.009 4.320 0.004 0.000 0.269 385 K C -0.260 176.252 176.600 -0.148 0.000 0.941 385 K CA -0.493 55.792 56.287 -0.003 0.000 0.847 385 K CB 0.744 33.289 32.500 0.076 0.000 1.397 385 K HN 0.593 nan 8.250 nan 0.000 0.422 386 T N 0.060 114.544 114.554 -0.116 0.000 2.889 386 T HA 0.502 4.854 4.350 0.004 0.000 0.291 386 T C -1.939 172.728 174.700 -0.055 0.000 0.995 386 T CA -1.377 60.645 62.100 -0.130 0.000 1.092 386 T CB 0.800 69.623 68.868 -0.075 0.000 0.954 386 T HN 0.522 nan 8.240 nan 0.000 0.506 387 P HA 0.352 nan 4.420 nan 0.000 0.278 387 P C -0.974 176.272 177.300 -0.089 0.000 1.258 387 P CA -0.792 62.201 63.100 -0.179 0.000 0.811 387 P CB 0.819 32.303 31.700 -0.361 0.000 1.063 388 K N 1.329 121.621 120.400 -0.180 0.000 2.262 388 K HA 0.352 4.674 4.320 0.004 0.000 0.282 388 K C -1.053 175.445 176.600 -0.169 0.000 1.066 388 K CA -0.254 55.977 56.287 -0.093 0.000 0.901 388 K CB -0.710 31.716 32.500 -0.123 0.000 1.089 388 K HN 0.140 nan 8.250 nan 0.000 0.476 389 F N 2.821 122.711 119.950 -0.100 0.000 2.382 389 F HA 0.345 4.874 4.527 0.003 0.000 0.331 389 F C 0.599 176.303 175.800 -0.160 0.000 1.121 389 F CA -0.035 57.894 58.000 -0.119 0.000 1.183 389 F CB 1.176 40.124 39.000 -0.088 0.000 1.207 389 F HN 0.343 nan 8.300 nan 0.000 0.555 390 K N 3.668 124.054 120.400 -0.023 0.000 2.575 390 K HA 0.418 4.740 4.320 0.004 0.000 0.236 390 K C -1.377 175.198 176.600 -0.041 0.000 0.976 390 K CA -0.296 55.954 56.287 -0.061 0.000 0.985 390 K CB 0.889 33.369 32.500 -0.033 0.000 1.198 390 K HN 0.450 nan 8.250 nan 0.000 0.464 391 L N 4.677 125.796 121.223 -0.172 0.000 2.276 391 L HA 0.321 4.663 4.340 0.004 0.000 0.286 391 L C -1.628 175.235 176.870 -0.012 0.000 1.061 391 L CA -1.857 52.876 54.840 -0.179 0.000 0.807 391 L CB 0.818 42.535 42.059 -0.570 0.000 1.177 391 L HN 0.351 nan 8.230 nan 0.000 0.429 392 P HA 0.146 nan 4.420 nan 0.000 0.228 392 P C -0.459 176.950 177.300 0.182 0.000 1.748 392 P CA 0.518 63.710 63.100 0.153 0.000 0.909 392 P CB 0.271 32.095 31.700 0.206 0.000 1.882 393 I N -1.037 119.639 120.570 0.176 0.000 2.913 393 I HA 0.268 4.440 4.170 0.004 0.000 0.302 393 I C -0.848 175.374 176.117 0.176 0.000 1.246 393 I CA -1.305 60.114 61.300 0.198 0.000 1.010 393 I CB 3.300 41.437 38.000 0.228 0.000 1.259 393 I HN -0.166 nan 8.210 nan 0.000 0.434 394 Q N 5.553 125.400 119.800 0.077 0.000 2.304 394 Q HA 0.117 4.460 4.340 0.004 0.000 0.260 394 Q C 0.832 176.620 176.000 -0.354 0.000 0.965 394 Q CA -0.031 55.728 55.803 -0.074 0.000 0.898 394 Q CB 1.485 30.212 28.738 -0.018 0.000 1.196 394 Q HN 0.679 nan 8.270 nan 0.000 0.402 395 K N 3.250 123.183 120.400 -0.779 0.000 2.030 395 K HA -0.331 3.991 4.320 0.004 0.000 0.222 395 K C 1.093 177.390 176.600 -0.506 0.000 1.056 395 K CA 2.565 58.123 56.287 -1.215 0.000 0.957 395 K CB 0.114 32.188 32.500 -0.709 0.000 0.727 395 K HN 0.657 nan 8.250 nan 0.000 0.452 396 E N -0.129 119.905 120.200 -0.277 0.000 2.085 396 E HA -0.144 4.208 4.350 0.004 0.000 0.194 396 E C 2.019 178.517 176.600 -0.171 0.000 0.994 396 E CA 2.008 58.297 56.400 -0.184 0.000 0.801 396 E CB -0.522 29.096 29.700 -0.137 0.000 0.743 396 E HN 0.441 nan 8.360 nan 0.000 0.453 397 T N 0.347 114.861 114.554 -0.067 0.000 2.708 397 T HA -0.173 4.179 4.350 0.004 0.000 0.266 397 T C 1.350 176.168 174.700 0.196 0.000 1.037 397 T CA 1.213 63.370 62.100 0.095 0.000 1.146 397 T CB -0.375 68.622 68.868 0.216 0.000 0.865 397 T HN 0.393 nan 8.240 nan 0.000 0.435 398 W N 2.098 123.370 121.300 -0.047 0.000 2.381 398 W HA -0.075 4.587 4.660 0.003 0.000 0.321 398 W C 1.955 178.537 176.519 0.105 0.000 1.196 398 W CA 1.101 58.465 57.345 0.032 0.000 1.304 398 W CB -0.265 29.175 29.460 -0.033 0.000 1.166 398 W HN 0.325 nan 8.180 nan 0.000 0.473 399 E N -0.371 119.906 120.200 0.128 0.000 2.219 399 E HA -0.216 4.136 4.350 0.004 0.000 0.198 399 E C 1.915 178.339 176.600 -0.294 0.000 0.998 399 E CA 1.821 58.238 56.400 0.028 0.000 0.818 399 E CB -0.262 29.461 29.700 0.037 0.000 0.741 399 E HN 0.185 nan 8.360 nan 0.000 0.477 400 T N -0.897 113.424 114.554 -0.390 0.000 3.043 400 T HA -0.042 4.310 4.350 0.004 0.000 0.263 400 T C 0.564 174.786 174.700 -0.796 0.000 1.094 400 T CA 0.585 62.255 62.100 -0.717 0.000 1.127 400 T CB 0.100 68.322 68.868 -1.076 0.000 0.905 400 T HN 0.321 nan 8.240 nan 0.000 0.490 401 W N -0.472 120.643 121.300 -0.307 0.000 2.079 401 W HA 0.298 4.959 4.660 0.002 0.000 0.285 401 W C 1.463 177.737 176.519 -0.407 0.000 0.891 401 W CA -1.113 56.046 57.345 -0.310 0.000 1.308 401 W CB -0.568 28.866 29.460 -0.043 0.000 1.047 401 W HN 0.385 nan 8.180 nan 0.000 0.522 402 W N 1.576 122.541 121.300 -0.559 0.000 2.388 402 W HA -0.155 4.507 4.660 0.003 0.000 0.294 402 W C 1.477 177.747 176.519 -0.416 0.000 1.212 402 W CA 2.050 58.951 57.345 -0.739 0.000 1.271 402 W CB -1.794 26.581 29.460 -1.808 0.000 1.126 402 W HN -0.181 nan 8.180 nan 0.000 0.535 403 T N -0.601 112.930 114.554 -1.705 0.000 2.946 403 T HA -0.218 4.134 4.350 0.004 0.000 0.271 403 T C 1.371 175.726 174.700 -0.577 0.000 1.104 403 T CA 1.594 62.785 62.100 -1.514 0.000 1.114 403 T CB -0.426 67.309 68.868 -1.889 0.000 0.867 403 T HN 0.062 nan 8.240 nan 0.000 0.513 404 E N 0.867 120.713 120.200 -0.590 0.000 2.285 404 E HA 0.008 4.360 4.350 0.004 0.000 0.194 404 E C 0.395 176.539 176.600 -0.760 0.000 0.997 404 E CA 0.855 56.842 56.400 -0.688 0.000 0.845 404 E CB -0.075 29.001 29.700 -1.041 0.000 0.782 404 E HN 0.853 nan 8.360 nan 0.000 0.491 405 Y N -2.057 118.260 120.300 0.029 0.000 2.719 405 Y HA 0.203 4.754 4.550 0.003 0.000 0.251 405 Y C 0.387 176.380 175.900 0.155 0.000 1.159 405 Y CA -0.885 57.251 58.100 0.060 0.000 1.166 405 Y CB -0.005 38.466 38.460 0.019 0.000 1.219 405 Y HN -0.014 nan 8.280 nan 0.000 0.551 406 W N 3.293 124.664 121.300 0.119 0.000 2.272 406 W HA 0.296 4.958 4.660 0.003 0.000 0.318 406 W C -0.298 176.312 176.519 0.151 0.000 1.255 406 W CA 0.140 57.623 57.345 0.230 0.000 1.200 406 W CB 1.118 30.838 29.460 0.435 0.000 1.170 406 W HN 0.218 nan 8.180 nan 0.000 0.549 407 Q N 3.713 123.169 119.800 -0.573 0.000 2.038 407 Q HA 0.302 4.644 4.340 0.004 0.000 0.240 407 Q C -0.423 175.268 176.000 -0.516 0.000 0.831 407 Q CA -0.215 55.366 55.803 -0.368 0.000 1.068 407 Q CB 1.285 29.873 28.738 -0.250 0.000 1.241 407 Q HN 0.344 nan 8.270 nan 0.000 0.435 408 A N -0.199 122.152 122.820 -0.783 0.000 2.413 408 A HA 0.547 4.869 4.320 0.004 0.000 0.307 408 A C 0.905 178.294 177.584 -0.325 0.000 1.087 408 A CA -0.488 51.049 52.037 -0.833 0.000 0.750 408 A CB 1.042 18.880 19.000 -1.936 0.000 1.296 408 A HN 0.184 nan 8.150 nan 0.000 0.423 409 T N -0.763 113.593 114.554 -0.331 0.000 2.951 409 T HA -0.000 4.352 4.350 0.004 0.000 0.268 409 T C 0.736 175.576 174.700 0.234 0.000 1.073 409 T CA 0.795 62.910 62.100 0.025 0.000 1.134 409 T CB -0.435 68.492 68.868 0.098 0.000 0.884 409 T HN 0.699 nan 8.240 nan 0.000 0.479 410 W N 1.126 122.725 121.300 0.497 0.000 2.332 410 W HA 0.727 5.389 4.660 0.003 0.000 0.351 410 W C -0.847 176.038 176.519 0.610 0.000 1.195 410 W CA -1.559 56.084 57.345 0.498 0.000 1.334 410 W CB 0.435 30.208 29.460 0.521 0.000 1.206 410 W HN -0.049 nan 8.180 nan 0.000 0.637 411 I N 3.019 124.057 120.570 0.780 0.000 2.534 411 I HA 0.231 4.403 4.170 0.004 0.000 0.288 411 I C -2.127 174.135 176.117 0.242 0.000 1.077 411 I CA -2.297 59.264 61.300 0.434 0.000 1.051 411 I CB 2.389 40.435 38.000 0.077 0.000 1.234 411 I HN 0.023 nan 8.210 nan 0.000 0.425 412 P HA 0.275 nan 4.420 nan 0.000 0.281 412 P C -0.750 176.373 177.300 -0.295 0.000 1.249 412 P CA -0.440 62.710 63.100 0.083 0.000 0.810 412 P CB 1.264 33.132 31.700 0.279 0.000 1.008 413 E N 0.913 120.992 120.200 -0.201 0.000 2.392 413 E HA 0.272 4.624 4.350 0.004 0.000 0.256 413 E C -0.352 176.125 176.600 -0.204 0.000 1.145 413 E CA 0.484 56.657 56.400 -0.378 0.000 0.929 413 E CB 0.319 29.913 29.700 -0.177 0.000 0.998 413 E HN 0.517 nan 8.360 nan 0.000 0.442 414 W N -0.744 120.455 121.300 -0.169 0.000 3.059 414 W HA 0.479 5.142 4.660 0.005 0.000 0.329 414 W C -1.288 174.951 176.519 -0.467 0.000 1.246 414 W CA -0.981 56.167 57.345 -0.328 0.000 1.190 414 W CB 0.008 29.149 29.460 -0.531 0.000 1.423 414 W HN 0.466 nan 8.180 nan 0.000 0.571 415 E N 0.423 120.454 120.200 -0.282 0.000 2.390 415 E HA 0.722 5.074 4.350 0.004 0.000 0.277 415 E C -1.800 174.411 176.600 -0.649 0.000 0.939 415 E CA -1.074 55.091 56.400 -0.392 0.000 0.769 415 E CB 2.492 32.122 29.700 -0.116 0.000 1.251 415 E HN 0.245 nan 8.360 nan 0.000 0.450 416 F N 0.984 120.933 119.950 -0.002 0.000 2.421 416 F HA 0.586 5.115 4.527 0.004 0.000 0.337 416 F C 0.211 176.013 175.800 0.003 0.000 1.105 416 F CA -0.777 57.197 58.000 -0.042 0.000 1.049 416 F CB 1.859 40.832 39.000 -0.045 0.000 1.139 416 F HN 0.450 nan 8.300 nan 0.000 0.479 417 V N -0.550 119.448 119.914 0.140 0.000 3.181 417 V HA 0.598 4.720 4.120 0.004 0.000 0.308 417 V C -1.203 174.953 176.094 0.103 0.000 1.214 417 V CA -1.147 61.217 62.300 0.107 0.000 1.053 417 V CB 2.273 34.139 31.823 0.072 0.000 1.069 417 V HN 0.655 nan 8.190 nan 0.000 0.441 418 N N 1.249 120.001 118.700 0.086 0.000 2.457 418 N HA 0.345 5.087 4.740 0.004 0.000 0.250 418 N C -0.359 175.192 175.510 0.068 0.000 0.982 418 N CA -0.275 52.819 53.050 0.074 0.000 0.941 418 N CB 1.538 40.063 38.487 0.063 0.000 1.120 418 N HN 0.876 nan 8.380 nan 0.000 0.505 419 T N 3.472 118.066 114.554 0.067 0.000 2.758 419 T HA 0.093 4.445 4.350 0.004 0.000 0.281 419 T C -2.105 172.617 174.700 0.037 0.000 0.963 419 T CA -0.482 61.654 62.100 0.061 0.000 1.201 419 T CB -0.071 68.832 68.868 0.057 0.000 0.906 419 T HN 0.196 nan 8.240 nan 0.000 0.528 420 P HA 0.120 nan 4.420 nan 0.000 0.264 420 P C -1.754 175.520 177.300 -0.043 0.000 1.193 420 P CA -1.276 61.832 63.100 0.013 0.000 0.763 420 P CB 0.340 32.066 31.700 0.043 0.000 0.810 421 P HA -0.221 nan 4.420 nan 0.000 0.216 421 P C 1.478 178.685 177.300 -0.154 0.000 1.167 421 P CA 1.431 64.485 63.100 -0.076 0.000 0.914 421 P CB -0.142 31.526 31.700 -0.054 0.000 0.793 422 L N -1.109 119.969 121.223 -0.243 0.000 2.012 422 L HA -0.197 4.145 4.340 0.004 0.000 0.210 422 L C 2.383 178.837 176.870 -0.695 0.000 1.073 422 L CA 1.542 56.104 54.840 -0.463 0.000 0.748 422 L CB -1.175 40.496 42.059 -0.645 0.000 0.891 422 L HN -0.127 nan 8.230 nan 0.000 0.431 423 V N 0.027 119.514 119.914 -0.712 0.000 2.370 423 V HA -0.364 3.759 4.120 0.004 0.000 0.252 423 V C 2.632 178.587 176.094 -0.232 0.000 1.068 423 V CA 1.978 63.928 62.300 -0.583 0.000 1.061 423 V CB -0.753 31.022 31.823 -0.080 0.000 0.656 423 V HN 0.464 nan 8.190 nan 0.000 0.455 424 K N -0.033 120.288 120.400 -0.132 0.000 2.001 424 K HA -0.123 4.200 4.320 0.004 0.000 0.208 424 K C 2.145 178.704 176.600 -0.069 0.000 1.048 424 K CA 1.434 57.704 56.287 -0.028 0.000 0.932 424 K CB -0.452 32.025 32.500 -0.038 0.000 0.715 424 K HN 0.301 nan 8.250 nan 0.000 0.437 425 L N 0.745 121.888 121.223 -0.134 0.000 2.043 425 L HA -0.244 4.098 4.340 0.004 0.000 0.212 425 L C 2.430 179.241 176.870 -0.099 0.000 1.075 425 L CA 1.671 56.446 54.840 -0.108 0.000 0.752 425 L CB -1.725 40.270 42.059 -0.106 0.000 0.891 425 L HN 0.466 nan 8.230 nan 0.000 0.432 426 W N 0.233 121.306 121.300 -0.379 0.000 2.352 426 W HA -0.296 4.366 4.660 0.003 0.000 0.322 426 W C 2.513 178.928 176.519 -0.173 0.000 1.208 426 W CA 1.425 58.570 57.345 -0.334 0.000 1.286 426 W CB -0.599 28.497 29.460 -0.607 0.000 1.167 426 W HN 0.133 nan 8.180 nan 0.000 0.469 427 Y N 1.309 121.584 120.300 -0.041 0.000 2.569 427 Y HA -0.214 4.338 4.550 0.003 0.000 0.293 427 Y C 2.601 178.417 175.900 -0.140 0.000 1.144 427 Y CA 1.687 59.728 58.100 -0.099 0.000 1.321 427 Y CB -1.397 37.106 38.460 0.073 0.000 0.982 427 Y HN 0.265 nan 8.280 nan 0.000 0.558 428 Q N -0.089 119.700 119.800 -0.019 0.000 2.439 428 Q HA -0.147 4.195 4.340 0.004 0.000 0.211 428 Q C 0.954 176.896 176.000 -0.096 0.000 0.978 428 Q CA 0.843 56.621 55.803 -0.042 0.000 0.897 428 Q CB -0.070 28.634 28.738 -0.057 0.000 0.956 428 Q HN 0.381 nan 8.270 nan 0.000 0.483 429 L N 0.937 122.041 121.223 -0.198 0.000 2.558 429 L HA 0.127 4.469 4.340 0.004 0.000 0.225 429 L C 0.359 177.120 176.870 -0.181 0.000 1.128 429 L CA 0.471 55.167 54.840 -0.240 0.000 0.868 429 L CB -0.453 41.341 42.059 -0.441 0.000 1.006 429 L HN 0.142 nan 8.230 nan 0.000 0.454 430 E N 1.481 121.611 120.200 -0.117 0.000 2.966 430 E HA -0.173 4.179 4.350 0.004 0.000 0.254 430 E C 0.395 176.970 176.600 -0.042 0.000 0.923 430 E CA 0.240 56.609 56.400 -0.051 0.000 0.960 430 E CB 0.185 29.880 29.700 -0.009 0.000 0.901 430 E HN -0.056 nan 8.360 nan 0.000 0.525 431 K N 3.624 124.006 120.400 -0.030 0.000 2.472 431 K HA -0.026 4.296 4.320 0.004 0.000 0.280 431 K C -0.542 176.056 176.600 -0.003 0.000 1.028 431 K CA 0.428 56.705 56.287 -0.017 0.000 1.045 431 K CB 0.408 32.906 32.500 -0.003 0.000 0.902 431 K HN 0.538 nan 8.250 nan 0.000 0.478 432 E N 5.152 125.348 120.200 -0.005 0.000 2.195 432 E HA 0.381 4.733 4.350 0.004 0.000 0.271 432 E C -2.111 174.492 176.600 0.006 0.000 0.923 432 E CA -2.557 53.845 56.400 0.004 0.000 0.790 432 E CB 0.816 30.515 29.700 -0.002 0.000 1.155 432 E HN 0.595 nan 8.360 nan 0.000 0.402 433 P HA -0.058 nan 4.420 nan 0.000 0.269 433 P C 0.756 178.060 177.300 0.005 0.000 1.211 433 P CA 0.272 63.380 63.100 0.013 0.000 0.781 433 P CB 0.805 32.517 31.700 0.019 0.000 0.877 434 I N 0.921 121.494 120.570 0.005 0.000 2.127 434 I HA -0.231 3.941 4.170 0.004 0.000 0.241 434 I C 1.972 178.086 176.117 -0.005 0.000 1.075 434 I CA 2.229 63.529 61.300 -0.000 0.000 1.334 434 I CB -0.360 37.641 38.000 0.002 0.000 1.040 434 I HN 0.286 nan 8.210 nan 0.000 0.405 435 V N -3.624 116.289 119.914 -0.003 0.000 3.408 435 V HA 0.654 4.776 4.120 0.004 0.000 0.263 435 V C 0.679 176.771 176.094 -0.003 0.000 1.503 435 V CA 0.292 62.587 62.300 -0.008 0.000 1.046 435 V CB 0.005 31.820 31.823 -0.014 0.000 0.851 435 V HN 0.527 nan 8.190 nan 0.000 0.435 436 G N 0.651 109.454 108.800 0.005 0.000 2.447 436 G HA2 0.366 4.328 3.960 0.004 0.000 0.220 436 G HA3 0.366 4.328 3.960 0.004 0.000 0.220 436 G C -0.007 174.903 174.900 0.016 0.000 1.261 436 G CA -0.227 44.880 45.100 0.012 0.000 1.000 436 G HN 1.731 nan 8.290 nan 0.000 0.515 437 A N 0.122 122.954 122.820 0.020 0.000 2.457 437 A HA 0.557 4.879 4.320 0.004 0.000 0.298 437 A C 0.598 178.194 177.584 0.019 0.000 1.288 437 A CA 0.912 52.962 52.037 0.021 0.000 0.956 437 A CB -0.075 18.937 19.000 0.020 0.000 1.135 437 A HN 0.884 nan 8.150 nan 0.000 0.535 438 E N 2.890 123.105 120.200 0.025 0.000 2.161 438 E HA 0.070 4.422 4.350 0.004 0.000 0.263 438 E C -0.491 176.144 176.600 0.058 0.000 1.185 438 E CA 0.079 56.496 56.400 0.029 0.000 0.938 438 E CB 0.126 29.846 29.700 0.033 0.000 1.023 438 E HN 0.516 nan 8.360 nan 0.000 0.433 439 T N 6.617 121.200 114.554 0.048 0.000 3.855 439 T HA 0.061 4.413 4.350 0.004 0.000 0.306 439 T C 0.109 174.885 174.700 0.125 0.000 1.575 439 T CA -0.448 61.697 62.100 0.076 0.000 1.214 439 T CB -0.634 68.261 68.868 0.044 0.000 1.262 439 T HN 0.384 nan 8.240 nan 0.000 0.883 440 F N 0.000 119.950 119.950 -0.001 0.000 2.286 440 F HA 0.000 4.529 4.527 0.004 0.000 0.279 440 F CA 0.000 58.000 58.000 0.000 0.000 1.383 440 F CB 0.000 39.001 39.000 0.002 0.000 1.145 440 F HN 0.000 nan 8.300 nan 0.000 0.574