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 1tl1_1_B DATA FIRST_RESID 7 DATA SEQUENCE TVPVKLKPGM DGPKVKQWPL TEEKIKALVE ICTEMEKEGK ISKIGPENPY DATA SEQUENCE NTPVFAIKXX XSTKWRKLVD FRELNKRTQD FWXXXXXXPH PAGLKKKKSV DATA SEQUENCE TVLDVGDAYF SVPLDEDFRK YTAFTIPSIN NETPGIRYQY NVLPQGWKGS DATA SEQUENCE PAIFQSSMTK ILEPFRKQNP DIVIYQYMDD LYVGSDLEIG QHRTKIEELR DATA SEQUENCE QHLLRWGLXX XXXXXXXXPP FLWMGYELHP DKWTVQPIVL PEKDSWTVND DATA SEQUENCE IQKLVGKLNW ASQIYPGIKV RQLCKLLRGT KALTEVIPLT EEAELELAEN DATA SEQUENCE REILKEPVHG VYYDPSKDLI AEIQKQGQGQ WTYQIYQEPF KNLKTGKYAR DATA SEQUENCE XXXXXTNDVK QLTEAVQKIT TESIVIWGKT PKFKLPIQKE TWETWWTEYW DATA SEQUENCE QATWIPEWEF VNTPPLVKLW YQLE 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.739 174.700 0.064 0.000 1.109 7 T CA 0.000 62.140 62.100 0.067 0.000 1.349 7 T CB 0.000 68.909 68.868 0.069 0.000 0.612 8 V N 5.301 125.257 119.914 0.068 0.000 2.458 8 V HA 0.283 4.405 4.120 0.004 0.000 0.287 8 V C -1.515 174.623 176.094 0.073 0.000 1.009 8 V CA -0.916 61.424 62.300 0.066 0.000 1.091 8 V CB -0.055 31.808 31.823 0.066 0.000 0.960 8 V HN 0.803 nan 8.190 nan 0.000 0.476 9 P HA 0.176 nan 4.420 nan 0.000 0.269 9 P C -0.548 176.784 177.300 0.053 0.000 1.252 9 P CA 0.194 63.333 63.100 0.064 0.000 0.780 9 P CB 0.852 32.586 31.700 0.056 0.000 0.829 10 V N 3.460 123.399 119.914 0.042 0.000 2.850 10 V HA 0.618 4.740 4.120 0.004 0.000 0.315 10 V C 0.381 176.500 176.094 0.042 0.000 1.064 10 V CA -0.747 61.535 62.300 -0.029 0.000 0.979 10 V CB 2.140 33.868 31.823 -0.158 0.000 1.039 10 V HN 0.419 nan 8.190 nan 0.000 0.452 11 K N 1.160 121.574 120.400 0.024 0.000 2.533 11 K HA 0.626 4.948 4.320 0.004 0.000 0.272 11 K C -1.458 175.250 176.600 0.180 0.000 0.985 11 K CA -0.873 55.528 56.287 0.189 0.000 0.876 11 K CB 2.765 35.315 32.500 0.084 0.000 1.452 11 K HN 0.487 nan 8.250 nan 0.000 0.439 12 L N 1.765 123.101 121.223 0.188 0.000 2.439 12 L HA 0.311 4.654 4.340 0.004 0.000 0.261 12 L C 0.698 177.555 176.870 -0.023 0.000 1.153 12 L CA -0.512 54.360 54.840 0.052 0.000 0.808 12 L CB 0.247 42.219 42.059 -0.145 0.000 1.126 12 L HN 0.423 nan 8.230 nan 0.000 0.460 13 K N 1.228 121.598 120.400 -0.051 0.000 2.508 13 K HA -0.003 4.319 4.320 0.004 0.000 0.273 13 K C -2.230 174.352 176.600 -0.030 0.000 0.964 13 K CA -1.002 55.252 56.287 -0.056 0.000 0.948 13 K CB -0.183 32.289 32.500 -0.045 0.000 0.917 13 K HN 0.296 nan 8.250 nan 0.000 0.512 14 P HA -0.060 nan 4.420 nan 0.000 0.265 14 P C 0.524 177.825 177.300 0.001 0.000 1.193 14 P CA 0.863 63.963 63.100 -0.000 0.000 0.765 14 P CB 0.627 32.333 31.700 0.009 0.000 0.823 15 G N 2.188 110.992 108.800 0.007 0.000 2.284 15 G HA2 -0.307 3.656 3.960 0.004 0.000 0.261 15 G HA3 -0.307 3.656 3.960 0.004 0.000 0.261 15 G C 0.209 175.110 174.900 0.003 0.000 0.997 15 G CA -0.027 45.078 45.100 0.010 0.000 0.621 15 G HN 0.482 nan 8.290 nan 0.000 0.534 16 M N 1.358 120.948 119.600 -0.017 0.000 2.185 16 M HA 0.417 4.899 4.480 0.004 0.000 0.357 16 M C 0.309 176.563 176.300 -0.076 0.000 1.260 16 M CA -0.337 54.941 55.300 -0.037 0.000 1.124 16 M CB 0.940 33.510 32.600 -0.051 0.000 1.600 16 M HN 0.254 nan 8.290 nan 0.000 0.467 17 D N 1.893 122.267 120.400 -0.043 0.000 2.451 17 D HA 0.450 5.092 4.640 0.004 0.000 0.259 17 D C 0.128 176.313 176.300 -0.192 0.000 1.201 17 D CA -0.054 53.928 54.000 -0.031 0.000 1.028 17 D CB 1.027 41.903 40.800 0.126 0.000 1.095 17 D HN 0.647 nan 8.370 nan 0.000 0.539 18 G N -0.041 108.573 108.800 -0.311 0.000 2.569 18 G HA2 0.369 4.331 3.960 0.004 0.000 0.249 18 G HA3 0.369 4.331 3.960 0.004 0.000 0.249 18 G C -2.231 172.649 174.900 -0.034 0.000 1.216 18 G CA -0.894 43.799 45.100 -0.678 0.000 0.845 18 G HN 0.459 nan 8.290 nan 0.000 0.568 19 P HA 0.209 nan 4.420 nan 0.000 0.272 19 P C -0.894 176.586 177.300 0.300 0.000 1.223 19 P CA -0.035 63.154 63.100 0.149 0.000 0.784 19 P CB 1.058 32.837 31.700 0.130 0.000 0.923 20 K N 1.449 121.982 120.400 0.222 0.000 3.098 20 K HA 0.307 4.630 4.320 0.004 0.000 0.170 20 K C -0.873 175.812 176.600 0.142 0.000 1.106 20 K CA -0.522 55.878 56.287 0.187 0.000 0.864 20 K CB 1.175 33.756 32.500 0.136 0.000 1.047 20 K HN 0.196 nan 8.250 nan 0.000 0.609 21 V N 1.726 121.733 119.914 0.155 0.000 2.465 21 V HA 0.190 4.312 4.120 0.004 0.000 0.279 21 V C 0.538 176.715 176.094 0.137 0.000 1.045 21 V CA -0.657 61.733 62.300 0.151 0.000 0.938 21 V CB 1.279 33.203 31.823 0.168 0.000 0.986 21 V HN 0.404 nan 8.190 nan 0.000 0.467 22 K N 2.533 123.018 120.400 0.142 0.000 2.355 22 K HA 0.155 4.477 4.320 0.004 0.000 0.270 22 K C 0.031 176.719 176.600 0.147 0.000 1.003 22 K CA -0.169 56.191 56.287 0.122 0.000 0.957 22 K CB 0.431 33.006 32.500 0.125 0.000 0.939 22 K HN 0.682 nan 8.250 nan 0.000 0.482 23 Q N 3.986 123.841 119.800 0.092 0.000 2.322 23 Q HA 0.060 4.402 4.340 0.004 0.000 0.256 23 Q C -1.365 174.706 176.000 0.118 0.000 0.960 23 Q CA -0.390 55.458 55.803 0.075 0.000 0.934 23 Q CB 0.546 29.290 28.738 0.009 0.000 1.200 23 Q HN 0.512 nan 8.270 nan 0.000 0.435 24 W N 6.366 127.699 121.300 0.056 0.000 2.158 24 W HA 0.258 4.920 4.660 0.002 0.000 0.339 24 W C -2.266 174.267 176.519 0.023 0.000 1.294 24 W CA -1.806 55.598 57.345 0.098 0.000 1.231 24 W CB 0.627 30.236 29.460 0.248 0.000 1.143 24 W HN 0.576 nan 8.180 nan 0.000 0.571 25 P HA 0.034 nan 4.420 nan 0.000 0.266 25 P C -0.712 176.626 177.300 0.064 0.000 1.195 25 P CA 0.622 63.661 63.100 -0.103 0.000 0.768 25 P CB 0.461 32.015 31.700 -0.243 0.000 0.838 26 L N 1.615 122.837 121.223 -0.001 0.000 2.333 26 L HA 0.487 4.829 4.340 0.004 0.000 0.269 26 L C 0.752 177.593 176.870 -0.049 0.000 1.010 26 L CA -0.960 53.875 54.840 -0.008 0.000 0.818 26 L CB 1.825 43.856 42.059 -0.046 0.000 1.306 26 L HN 0.317 nan 8.230 nan 0.000 0.430 27 T N -2.996 111.522 114.554 -0.061 0.000 2.901 27 T HA 0.037 4.389 4.350 0.004 0.000 0.301 27 T C 0.946 175.595 174.700 -0.084 0.000 1.012 27 T CA -0.425 61.633 62.100 -0.069 0.000 1.135 27 T CB 1.299 70.127 68.868 -0.066 0.000 0.936 27 T HN 0.808 nan 8.240 nan 0.000 0.539 28 E N 1.275 121.432 120.200 -0.072 0.000 2.169 28 E HA -0.329 4.023 4.350 0.004 0.000 0.202 28 E C 1.808 178.339 176.600 -0.115 0.000 1.016 28 E CA 1.969 58.321 56.400 -0.080 0.000 0.817 28 E CB -0.044 29.622 29.700 -0.056 0.000 0.736 28 E HN 0.920 nan 8.360 nan 0.000 0.462 29 E N 0.012 120.145 120.200 -0.112 0.000 2.017 29 E HA -0.237 4.115 4.350 0.004 0.000 0.193 29 E C 1.969 178.337 176.600 -0.386 0.000 0.997 29 E CA 1.318 57.616 56.400 -0.170 0.000 0.804 29 E CB 0.088 29.759 29.700 -0.049 0.000 0.757 29 E HN 0.119 nan 8.360 nan 0.000 0.448 30 K N 0.561 120.751 120.400 -0.351 0.000 2.044 30 K HA -0.179 4.143 4.320 0.004 0.000 0.210 30 K C 2.309 178.696 176.600 -0.356 0.000 1.049 30 K CA 1.215 57.238 56.287 -0.440 0.000 0.927 30 K CB -0.681 31.698 32.500 -0.201 0.000 0.713 30 K HN 0.334 nan 8.250 nan 0.000 0.443 31 I N 1.407 121.843 120.570 -0.223 0.000 2.118 31 I HA -0.330 3.842 4.170 0.004 0.000 0.241 31 I C 2.519 178.527 176.117 -0.182 0.000 1.070 31 I CA 1.517 62.719 61.300 -0.163 0.000 1.327 31 I CB -0.248 37.684 38.000 -0.112 0.000 1.034 31 I HN 0.223 nan 8.210 nan 0.000 0.405 32 K N 0.635 120.911 120.400 -0.206 0.000 2.032 32 K HA -0.212 4.110 4.320 0.004 0.000 0.209 32 K C 2.249 178.697 176.600 -0.253 0.000 1.048 32 K CA 1.671 57.844 56.287 -0.190 0.000 0.927 32 K CB -0.328 32.069 32.500 -0.171 0.000 0.712 32 K HN 0.345 nan 8.250 nan 0.000 0.441 33 A N 1.470 124.014 122.820 -0.459 0.000 1.908 33 A HA -0.175 4.147 4.320 0.004 0.000 0.218 33 A C 2.118 179.522 177.584 -0.300 0.000 1.181 33 A CA 1.400 53.091 52.037 -0.577 0.000 0.627 33 A CB -0.687 17.514 19.000 -1.332 0.000 0.818 33 A HN 0.206 nan 8.150 nan 0.000 0.445 34 L N -0.548 120.524 121.223 -0.251 0.000 2.141 34 L HA -0.146 4.196 4.340 0.004 0.000 0.209 34 L C 2.468 179.301 176.870 -0.061 0.000 1.094 34 L CA 0.854 55.619 54.840 -0.125 0.000 0.763 34 L CB -0.361 41.638 42.059 -0.100 0.000 0.908 34 L HN 0.285 nan 8.230 nan 0.000 0.437 35 V N -0.402 119.472 119.914 -0.068 0.000 2.323 35 V HA -0.266 3.856 4.120 0.004 0.000 0.244 35 V C 2.377 178.455 176.094 -0.026 0.000 1.041 35 V CA 1.807 64.097 62.300 -0.017 0.000 1.025 35 V CB -0.399 31.407 31.823 -0.028 0.000 0.656 35 V HN 0.459 nan 8.190 nan 0.000 0.451 36 E N 0.249 120.416 120.200 -0.055 0.000 2.058 36 E HA -0.234 4.119 4.350 0.004 0.000 0.194 36 E C 2.186 178.769 176.600 -0.028 0.000 0.997 36 E CA 1.924 58.302 56.400 -0.036 0.000 0.801 36 E CB -0.173 29.503 29.700 -0.040 0.000 0.746 36 E HN 0.588 nan 8.360 nan 0.000 0.450 37 I N 0.371 120.920 120.570 -0.036 0.000 2.142 37 I HA -0.350 3.822 4.170 0.004 0.000 0.240 37 I C 2.573 178.649 176.117 -0.069 0.000 1.078 37 I CA 0.961 62.246 61.300 -0.025 0.000 1.343 37 I CB -0.372 37.621 38.000 -0.011 0.000 1.046 37 I HN 0.350 nan 8.210 nan 0.000 0.405 38 C N 0.274 119.508 119.300 -0.110 0.000 2.432 38 C HA -0.113 4.349 4.460 0.004 0.000 0.280 38 C C 2.978 177.818 174.990 -0.251 0.000 1.353 38 C CA 1.194 60.049 59.018 -0.272 0.000 1.766 38 C CB -1.158 26.366 27.740 -0.360 0.000 1.924 38 C HN 0.526 nan 8.230 nan 0.000 0.509 39 T N 0.397 114.904 114.554 -0.079 0.000 2.821 39 T HA -0.154 4.198 4.350 0.004 0.000 0.267 39 T C 1.763 176.439 174.700 -0.039 0.000 1.046 39 T CA 1.695 63.785 62.100 -0.015 0.000 1.139 39 T CB -0.183 68.692 68.868 0.012 0.000 0.871 39 T HN 0.569 nan 8.240 nan 0.000 0.454 40 E N 1.265 121.438 120.200 -0.046 0.000 2.072 40 E HA 0.057 4.409 4.350 0.004 0.000 0.190 40 E C 2.081 178.648 176.600 -0.056 0.000 0.982 40 E CA 1.048 57.428 56.400 -0.032 0.000 0.803 40 E CB -0.310 29.385 29.700 -0.010 0.000 0.755 40 E HN 0.431 nan 8.360 nan 0.000 0.453 41 M N 0.136 119.675 119.600 -0.102 0.000 2.279 41 M HA -0.126 4.356 4.480 0.004 0.000 0.264 41 M C 2.220 178.419 176.300 -0.169 0.000 1.062 41 M CA 1.453 56.660 55.300 -0.155 0.000 1.099 41 M CB -0.230 32.221 32.600 -0.248 0.000 1.394 41 M HN 0.199 nan 8.290 nan 0.000 0.426 42 E N 1.078 121.184 120.200 -0.156 0.000 2.028 42 E HA -0.180 4.173 4.350 0.004 0.000 0.191 42 E C 1.844 178.416 176.600 -0.046 0.000 0.988 42 E CA 1.211 57.555 56.400 -0.094 0.000 0.799 42 E CB 0.168 29.859 29.700 -0.015 0.000 0.755 42 E HN 0.398 nan 8.360 nan 0.000 0.447 43 K N 0.397 120.778 120.400 -0.032 0.000 2.113 43 K HA -0.186 4.137 4.320 0.004 0.000 0.208 43 K C 1.846 178.436 176.600 -0.018 0.000 1.047 43 K CA 1.632 57.910 56.287 -0.016 0.000 0.928 43 K CB -0.068 32.426 32.500 -0.009 0.000 0.716 43 K HN 0.159 nan 8.250 nan 0.000 0.446 44 E N -0.498 119.685 120.200 -0.027 0.000 2.511 44 E HA 0.001 4.354 4.350 0.004 0.000 0.196 44 E C 0.738 177.321 176.600 -0.030 0.000 1.066 44 E CA 0.269 56.658 56.400 -0.019 0.000 0.871 44 E CB 0.237 29.930 29.700 -0.011 0.000 0.863 44 E HN 0.479 nan 8.360 nan 0.000 0.520 45 G N 1.631 110.405 108.800 -0.043 0.000 2.180 45 G HA2 -0.401 3.561 3.960 0.004 0.000 0.263 45 G HA3 -0.401 3.561 3.960 0.004 0.000 0.263 45 G C 0.854 175.712 174.900 -0.071 0.000 0.989 45 G CA 0.984 46.059 45.100 -0.043 0.000 0.692 45 G HN 0.314 nan 8.290 nan 0.000 0.526 46 K N -0.467 119.854 120.400 -0.132 0.000 2.217 46 K HA 0.263 4.585 4.320 0.004 0.000 0.202 46 K C 1.524 177.983 176.600 -0.237 0.000 1.051 46 K CA 1.372 57.535 56.287 -0.207 0.000 0.952 46 K CB 0.116 32.379 32.500 -0.394 0.000 0.736 46 K HN 0.831 nan 8.250 nan 0.000 0.453 47 I N -3.798 116.620 120.570 -0.254 0.000 3.174 47 I HA 0.451 4.623 4.170 0.004 0.000 0.313 47 I C -1.220 174.835 176.117 -0.103 0.000 1.155 47 I CA -1.016 60.125 61.300 -0.265 0.000 0.977 47 I CB 2.622 40.334 38.000 -0.480 0.000 1.248 47 I HN -0.319 nan 8.210 nan 0.000 0.453 48 S N 1.127 116.824 115.700 -0.004 0.000 2.541 48 S HA 0.417 4.890 4.470 0.004 0.000 0.271 48 S C -0.965 173.695 174.600 0.101 0.000 1.133 48 S CA -1.010 57.230 58.200 0.067 0.000 0.876 48 S CB 1.987 65.186 63.200 -0.001 0.000 1.105 48 S HN 0.529 nan 8.310 nan 0.000 0.470 49 K N 1.830 122.239 120.400 0.014 0.000 2.380 49 K HA 0.359 4.681 4.320 0.004 0.000 0.267 49 K C 0.018 176.511 176.600 -0.178 0.000 0.990 49 K CA 0.119 56.258 56.287 -0.246 0.000 0.946 49 K CB 0.188 32.517 32.500 -0.285 0.000 0.937 49 K HN 0.656 nan 8.250 nan 0.000 0.491 50 I N -2.681 117.753 120.570 -0.225 0.000 3.108 50 I HA 0.589 4.761 4.170 0.004 0.000 0.312 50 I C 0.169 176.196 176.117 -0.149 0.000 1.095 50 I CA -1.144 60.065 61.300 -0.153 0.000 1.000 50 I CB 1.974 39.897 38.000 -0.128 0.000 1.229 50 I HN 0.540 nan 8.210 nan 0.000 0.454 51 G N 0.956 109.689 108.800 -0.111 0.000 2.557 51 G HA2 0.534 4.496 3.960 0.004 0.000 0.302 51 G HA3 0.534 4.496 3.960 0.004 0.000 0.302 51 G C -1.760 173.082 174.900 -0.097 0.000 1.311 51 G CA -1.263 43.776 45.100 -0.101 0.000 1.030 51 G HN 0.613 nan 8.290 nan 0.000 0.509 52 P HA -0.068 nan 4.420 nan 0.000 0.226 52 P C 1.123 178.372 177.300 -0.085 0.000 1.153 52 P CA 0.840 63.889 63.100 -0.086 0.000 0.777 52 P CB 0.246 31.901 31.700 -0.076 0.000 0.794 53 E N -0.270 119.884 120.200 -0.077 0.000 2.526 53 E HA -0.076 4.276 4.350 0.004 0.000 0.198 53 E C 0.046 176.596 176.600 -0.084 0.000 1.091 53 E CA 0.194 56.549 56.400 -0.075 0.000 0.880 53 E CB -0.738 28.927 29.700 -0.059 0.000 0.873 53 E HN 0.116 nan 8.360 nan 0.000 0.527 54 N N 1.955 120.602 118.700 -0.089 0.000 2.476 54 N HA 0.148 4.890 4.740 0.004 0.000 0.257 54 N C -1.863 173.558 175.510 -0.149 0.000 0.970 54 N CA -1.884 51.118 53.050 -0.079 0.000 0.938 54 N CB 1.849 40.320 38.487 -0.027 0.000 1.144 54 N HN -0.087 nan 8.380 nan 0.000 0.500 55 P HA 0.068 nan 4.420 nan 0.000 0.245 55 P C -0.343 176.739 177.300 -0.364 0.000 1.203 55 P CA 0.301 63.164 63.100 -0.396 0.000 0.792 55 P CB 0.282 31.672 31.700 -0.517 0.000 0.997 56 Y N 0.801 121.118 120.300 0.030 0.000 2.300 56 Y HA 0.434 4.986 4.550 0.003 0.000 0.328 56 Y C 1.156 177.094 175.900 0.063 0.000 1.270 56 Y CA -0.268 57.869 58.100 0.063 0.000 1.352 56 Y CB 0.387 38.910 38.460 0.105 0.000 1.286 56 Y HN -0.088 nan 8.280 nan 0.000 0.536 57 N N -0.366 118.494 118.700 0.267 0.000 2.431 57 N HA 0.283 5.026 4.740 0.004 0.000 0.275 57 N C -1.932 173.703 175.510 0.208 0.000 1.091 57 N CA -0.312 52.857 53.050 0.199 0.000 0.922 57 N CB 1.842 40.403 38.487 0.124 0.000 1.666 57 N HN 0.633 nan 8.380 nan 0.000 0.484 58 T N 2.619 117.301 114.554 0.213 0.000 2.863 58 T HA 0.523 4.875 4.350 0.004 0.000 0.285 58 T C -2.730 172.018 174.700 0.080 0.000 1.009 58 T CA -1.070 61.126 62.100 0.160 0.000 0.989 58 T CB 2.153 71.123 68.868 0.170 0.000 1.004 58 T HN 0.314 nan 8.240 nan 0.000 0.455 59 P HA 0.376 nan 4.420 nan 0.000 0.278 59 P C -0.907 176.217 177.300 -0.294 0.000 1.238 59 P CA -0.543 62.506 63.100 -0.085 0.000 0.794 59 P CB 0.656 32.388 31.700 0.053 0.000 0.955 60 V N -0.377 119.216 119.914 -0.534 0.000 2.960 60 V HA 0.756 4.878 4.120 0.004 0.000 0.315 60 V C -0.943 174.569 176.094 -0.969 0.000 1.087 60 V CA -0.802 61.163 62.300 -0.558 0.000 0.982 60 V CB 1.644 33.256 31.823 -0.351 0.000 1.039 60 V HN 0.307 nan 8.190 nan 0.000 0.437 61 F N 0.251 120.155 119.950 -0.077 0.000 2.662 61 F HA 0.888 5.417 4.527 0.003 0.000 0.312 61 F C 0.178 175.931 175.800 -0.079 0.000 1.113 61 F CA -0.496 57.444 58.000 -0.101 0.000 0.951 61 F CB 2.191 41.084 39.000 -0.178 0.000 1.344 61 F HN 0.869 nan 8.300 nan 0.000 0.462 62 A N 2.352 125.249 122.820 0.128 0.000 2.318 62 A HA 0.876 5.198 4.320 0.004 0.000 0.317 62 A C -0.676 177.097 177.584 0.314 0.000 1.159 62 A CA -0.553 51.582 52.037 0.163 0.000 0.799 62 A CB 0.567 19.535 19.000 -0.054 0.000 1.194 62 A HN 0.755 nan 8.150 nan 0.000 0.479 63 I N -1.309 119.453 120.570 0.319 0.000 3.436 63 I HA 0.903 5.076 4.170 0.004 0.000 0.296 63 I C -0.423 175.765 176.117 0.118 0.000 1.143 63 I CA -1.175 60.242 61.300 0.194 0.000 1.009 63 I CB 1.749 39.823 38.000 0.122 0.000 1.301 63 I HN 0.481 nan 8.210 nan 0.000 0.503 69 T N -1.648 112.837 114.554 -0.114 0.000 3.010 69 T HA 0.267 4.619 4.350 0.004 0.000 0.257 69 T C 0.125 174.725 174.700 -0.167 0.000 1.020 69 T CA -0.185 61.828 62.100 -0.145 0.000 0.938 69 T CB -0.072 68.758 68.868 -0.065 0.000 1.049 69 T HN 0.252 nan 8.240 nan 0.000 0.522 70 K N 1.433 121.771 120.400 -0.103 0.000 2.295 70 K HA 0.246 4.568 4.320 0.004 0.000 0.270 70 K C -0.835 175.718 176.600 -0.078 0.000 1.011 70 K CA -0.198 56.079 56.287 -0.016 0.000 0.953 70 K CB 0.565 33.069 32.500 0.006 0.000 0.956 70 K HN 0.374 nan 8.250 nan 0.000 0.477 71 W N 1.292 122.578 121.300 -0.024 0.000 2.512 71 W HA 0.360 5.022 4.660 0.003 0.000 0.335 71 W C 0.718 177.223 176.519 -0.024 0.000 1.088 71 W CA -0.527 56.803 57.345 -0.025 0.000 1.236 71 W CB 0.941 30.388 29.460 -0.022 0.000 1.307 71 W HN 0.353 nan 8.180 nan 0.000 0.567 72 R N 3.568 124.217 120.500 0.248 0.000 2.437 72 R HA 0.292 4.634 4.340 0.004 0.000 0.310 72 R C -0.243 176.147 176.300 0.150 0.000 0.955 72 R CA -0.767 55.414 56.100 0.136 0.000 0.851 72 R CB 1.134 31.463 30.300 0.049 0.000 1.161 72 R HN 0.509 nan 8.270 nan 0.000 0.446 73 K N 4.121 124.586 120.400 0.109 0.000 2.295 73 K HA 0.136 4.458 4.320 0.004 0.000 0.270 73 K C -1.247 175.400 176.600 0.079 0.000 1.011 73 K CA -0.337 55.989 56.287 0.065 0.000 0.953 73 K CB 0.685 33.194 32.500 0.014 0.000 0.956 73 K HN 0.441 nan 8.250 nan 0.000 0.477 74 L N 4.792 126.061 121.223 0.077 0.000 2.504 74 L HA 0.269 4.611 4.340 0.004 0.000 0.265 74 L C -1.565 175.365 176.870 0.099 0.000 0.975 74 L CA -0.540 54.376 54.840 0.126 0.000 0.864 74 L CB 1.644 43.823 42.059 0.200 0.000 1.212 74 L HN 0.305 nan 8.230 nan 0.000 0.416 75 V N 3.484 123.370 119.914 -0.046 0.000 2.498 75 V HA 0.247 4.369 4.120 0.004 0.000 0.279 75 V C 0.098 176.112 176.094 -0.134 0.000 1.048 75 V CA -0.340 61.787 62.300 -0.288 0.000 0.967 75 V CB 1.417 32.753 31.823 -0.811 0.000 0.988 75 V HN 0.750 nan 8.190 nan 0.000 0.473 76 D N 4.025 124.422 120.400 -0.005 0.000 2.713 76 D HA 0.134 4.776 4.640 0.004 0.000 0.229 76 D C 0.645 177.006 176.300 0.102 0.000 1.136 76 D CA -0.166 53.926 54.000 0.153 0.000 1.010 76 D CB -0.407 40.618 40.800 0.375 0.000 1.084 76 D HN 0.492 nan 8.370 nan 0.000 0.495 77 F N 0.879 120.932 119.950 0.171 0.000 2.772 77 F HA 0.101 4.630 4.527 0.004 0.000 0.302 77 F C 2.190 178.078 175.800 0.147 0.000 1.225 77 F CA -0.321 57.780 58.000 0.168 0.000 1.429 77 F CB 0.170 39.292 39.000 0.204 0.000 1.104 77 F HN 0.141 nan 8.300 nan 0.000 0.550 78 R N 0.378 121.030 120.500 0.253 0.000 2.097 78 R HA -0.238 4.105 4.340 0.004 0.000 0.236 78 R C 2.144 178.530 176.300 0.144 0.000 1.135 78 R CA 1.929 58.115 56.100 0.144 0.000 0.934 78 R CB -0.347 29.969 30.300 0.026 0.000 0.846 78 R HN 0.159 nan 8.270 nan 0.000 0.431 79 E N 0.840 121.130 120.200 0.149 0.000 2.077 79 E HA -0.187 4.165 4.350 0.004 0.000 0.193 79 E C 1.783 178.468 176.600 0.141 0.000 0.989 79 E CA 1.015 57.491 56.400 0.128 0.000 0.800 79 E CB -0.245 29.534 29.700 0.130 0.000 0.746 79 E HN 0.160 nan 8.360 nan 0.000 0.452 80 L N 0.852 122.203 121.223 0.213 0.000 2.046 80 L HA -0.139 4.203 4.340 0.004 0.000 0.208 80 L C 1.554 178.564 176.870 0.234 0.000 1.077 80 L CA 1.810 56.771 54.840 0.202 0.000 0.747 80 L CB -0.655 41.571 42.059 0.279 0.000 0.896 80 L HN 0.108 nan 8.230 nan 0.000 0.432 81 N N 0.036 118.889 118.700 0.256 0.000 2.289 81 N HA -0.168 4.574 4.740 0.004 0.000 0.184 81 N C 1.628 177.198 175.510 0.100 0.000 1.016 81 N CA 1.152 54.312 53.050 0.184 0.000 0.872 81 N CB -0.191 38.372 38.487 0.127 0.000 0.973 81 N HN 0.507 nan 8.380 nan 0.000 0.433 82 K N 0.561 121.012 120.400 0.086 0.000 2.296 82 K HA 0.075 4.397 4.320 0.004 0.000 0.200 82 K C 1.150 177.768 176.600 0.029 0.000 1.048 82 K CA 0.590 56.903 56.287 0.044 0.000 0.966 82 K CB 0.175 32.699 32.500 0.039 0.000 0.754 82 K HN 0.215 nan 8.250 nan 0.000 0.466 83 R N 0.458 120.982 120.500 0.040 0.000 2.427 83 R HA 0.104 4.446 4.340 0.004 0.000 0.262 83 R C -0.129 176.186 176.300 0.026 0.000 0.943 83 R CA 0.119 56.221 56.100 0.003 0.000 1.081 83 R CB 0.635 30.910 30.300 -0.042 0.000 1.166 83 R HN -0.113 nan 8.270 nan 0.000 0.534 84 T N 3.138 117.742 114.554 0.083 0.000 2.753 84 T HA 0.074 4.426 4.350 0.004 0.000 0.297 84 T C -0.152 174.492 174.700 -0.092 0.000 0.981 84 T CA -0.595 61.585 62.100 0.134 0.000 0.956 84 T CB 1.189 70.264 68.868 0.345 0.000 0.936 84 T HN 0.286 nan 8.240 nan 0.000 0.463 85 Q N 2.649 122.313 119.800 -0.227 0.000 2.748 85 Q HA -0.085 4.257 4.340 0.004 0.000 0.385 85 Q C -0.800 174.694 176.000 -0.844 0.000 1.156 85 Q CA 0.354 55.864 55.803 -0.489 0.000 1.143 85 Q CB -0.030 28.371 28.738 -0.561 0.000 1.138 85 Q HN 0.518 nan 8.270 nan 0.000 0.445 86 D N 1.557 121.452 120.400 -0.841 0.000 2.371 86 D HA 0.278 4.920 4.640 0.004 0.000 0.242 86 D C -0.947 174.474 176.300 -1.466 0.000 1.218 86 D CA 0.084 53.508 54.000 -0.960 0.000 0.945 86 D CB 0.346 40.513 40.800 -1.055 0.000 1.137 86 D HN 0.419 nan 8.370 nan 0.000 0.464 87 F N 0.550 119.892 119.950 -1.015 0.000 2.427 87 F HA 0.457 4.987 4.527 0.003 0.000 0.348 87 F C -0.349 175.062 175.800 -0.648 0.000 1.125 87 F CA -0.729 56.830 58.000 -0.735 0.000 0.989 87 F CB 0.844 39.592 39.000 -0.419 0.000 1.165 87 F HN 0.172 nan 8.300 nan 0.000 0.442 96 H N 1.522 120.588 119.070 -0.006 0.000 2.652 96 H HA 0.453 5.011 4.556 0.004 0.000 0.298 96 H C -1.888 173.289 175.328 -0.252 0.000 1.076 96 H CA -1.357 54.530 56.048 -0.268 0.000 1.360 96 H CB 0.725 30.372 29.762 -0.191 0.000 1.421 96 H HN 0.054 nan 8.280 nan 0.000 0.464 97 P HA 0.119 nan 4.420 nan 0.000 0.273 97 P C 0.210 177.188 177.300 -0.537 0.000 1.428 97 P CA -0.213 62.582 63.100 -0.509 0.000 0.995 97 P CB 0.881 32.346 31.700 -0.391 0.000 1.286 98 A N 3.672 126.321 122.820 -0.286 0.000 2.234 98 A HA -0.051 4.271 4.320 0.004 0.000 0.216 98 A C 2.118 179.591 177.584 -0.186 0.000 1.167 98 A CA 1.664 53.592 52.037 -0.182 0.000 0.698 98 A CB -0.939 18.021 19.000 -0.067 0.000 0.779 98 A HN 0.557 nan 8.150 nan 0.000 0.475 99 G N -0.365 108.318 108.800 -0.194 0.000 2.426 99 G HA2 0.005 3.967 3.960 0.004 0.000 0.214 99 G HA3 0.005 3.967 3.960 0.004 0.000 0.214 99 G C 1.358 176.156 174.900 -0.169 0.000 1.156 99 G CA 0.803 45.813 45.100 -0.149 0.000 0.802 99 G HN 0.506 nan 8.290 nan 0.000 0.534 100 L N 1.954 123.044 121.223 -0.222 0.000 2.089 100 L HA -0.129 4.213 4.340 0.004 0.000 0.213 100 L C 2.766 179.515 176.870 -0.201 0.000 1.079 100 L CA 2.593 57.318 54.840 -0.192 0.000 0.758 100 L CB -0.475 41.442 42.059 -0.237 0.000 0.891 100 L HN 0.439 nan 8.230 nan 0.000 0.433 101 K N -0.903 119.354 120.400 -0.237 0.000 2.362 101 K HA -0.154 4.169 4.320 0.004 0.000 0.200 101 K C 1.624 178.056 176.600 -0.281 0.000 1.046 101 K CA 1.330 57.454 56.287 -0.272 0.000 0.952 101 K CB -0.285 32.070 32.500 -0.243 0.000 0.753 101 K HN 0.423 nan 8.250 nan 0.000 0.466 102 K N 0.901 121.178 120.400 -0.206 0.000 2.284 102 K HA 0.077 4.399 4.320 0.004 0.000 0.198 102 K C 0.195 176.697 176.600 -0.163 0.000 1.048 102 K CA -0.023 56.160 56.287 -0.173 0.000 0.987 102 K CB 0.180 32.607 32.500 -0.123 0.000 0.800 102 K HN -0.004 nan 8.250 nan 0.000 0.486 103 K N 1.962 122.273 120.400 -0.148 0.000 2.508 103 K HA -0.081 4.242 4.320 0.004 0.000 0.273 103 K C 0.936 177.452 176.600 -0.139 0.000 0.964 103 K CA 0.562 56.781 56.287 -0.114 0.000 0.948 103 K CB 0.328 32.779 32.500 -0.081 0.000 0.917 103 K HN 0.048 nan 8.250 nan 0.000 0.512 104 K N 0.692 121.029 120.400 -0.104 0.000 1.991 104 K HA -0.018 4.304 4.320 0.004 0.000 0.207 104 K C 0.481 177.055 176.600 -0.044 0.000 1.045 104 K CA 1.061 57.292 56.287 -0.093 0.000 0.937 104 K CB 0.063 32.513 32.500 -0.083 0.000 0.720 104 K HN 0.366 nan 8.250 nan 0.000 0.438 105 S N 0.415 116.046 115.700 -0.116 0.000 2.513 105 S HA 0.431 4.903 4.470 0.004 0.000 0.299 105 S C -0.947 173.520 174.600 -0.222 0.000 1.087 105 S CA -0.847 57.225 58.200 -0.213 0.000 1.012 105 S CB 2.345 65.236 63.200 -0.515 0.000 1.044 105 S HN -0.074 nan 8.310 nan 0.000 0.485 106 V N 2.596 122.441 119.914 -0.115 0.000 2.588 106 V HA 0.573 4.695 4.120 0.004 0.000 0.304 106 V C -0.068 176.146 176.094 0.200 0.000 1.042 106 V CA -0.630 61.726 62.300 0.093 0.000 0.877 106 V CB 1.940 33.844 31.823 0.135 0.000 0.996 106 V HN 0.843 nan 8.190 nan 0.000 0.425 107 T N 3.492 118.235 114.554 0.314 0.000 2.918 107 T HA 0.685 5.037 4.350 0.004 0.000 0.286 107 T C -0.554 174.280 174.700 0.222 0.000 1.026 107 T CA -0.433 61.852 62.100 0.308 0.000 1.031 107 T CB 1.947 71.022 68.868 0.346 0.000 1.046 107 T HN 0.406 nan 8.240 nan 0.000 0.479 108 V N 3.669 123.681 119.914 0.163 0.000 2.444 108 V HA 0.492 4.614 4.120 0.004 0.000 0.294 108 V C -0.957 175.081 176.094 -0.095 0.000 1.022 108 V CA -0.837 61.422 62.300 -0.069 0.000 0.850 108 V CB 1.432 33.192 31.823 -0.104 0.000 0.992 108 V HN 0.556 nan 8.190 nan 0.000 0.426 109 L N 3.591 124.710 121.223 -0.175 0.000 2.334 109 L HA 0.577 4.920 4.340 0.004 0.000 0.276 109 L C -0.176 176.544 176.870 -0.250 0.000 1.014 109 L CA -0.226 54.502 54.840 -0.186 0.000 0.815 109 L CB 1.617 43.570 42.059 -0.178 0.000 1.268 109 L HN 0.666 nan 8.230 nan 0.000 0.428 110 D N 1.610 121.853 120.400 -0.262 0.000 2.396 110 D HA 0.264 4.906 4.640 0.004 0.000 0.225 110 D C 0.324 176.458 176.300 -0.276 0.000 1.121 110 D CA -0.222 53.618 54.000 -0.267 0.000 0.853 110 D CB 0.997 41.633 40.800 -0.274 0.000 1.043 110 D HN 0.260 nan 8.370 nan 0.000 0.500 111 V N 2.152 121.888 119.914 -0.297 0.000 3.043 111 V HA 0.459 4.581 4.120 0.004 0.000 0.357 111 V C 1.623 177.383 176.094 -0.556 0.000 1.372 111 V CA 0.178 62.256 62.300 -0.370 0.000 1.214 111 V CB 0.326 31.949 31.823 -0.334 0.000 1.224 111 V HN 0.438 nan 8.190 nan 0.000 0.507 112 G N 0.783 109.298 108.800 -0.476 0.000 2.450 112 G HA2 -0.207 3.755 3.960 0.004 0.000 0.220 112 G HA3 -0.207 3.755 3.960 0.004 0.000 0.220 112 G C 0.959 175.434 174.900 -0.707 0.000 1.130 112 G CA 1.148 45.926 45.100 -0.537 0.000 0.760 112 G HN 0.539 nan 8.290 nan 0.000 0.557 113 D N 0.800 120.829 120.400 -0.619 0.000 2.309 113 D HA 0.033 4.675 4.640 0.004 0.000 0.212 113 D C 2.621 178.669 176.300 -0.421 0.000 0.968 113 D CA 0.854 54.512 54.000 -0.570 0.000 0.882 113 D CB -0.238 40.356 40.800 -0.344 0.000 0.918 113 D HN 0.336 nan 8.370 nan 0.000 0.503 114 A N -0.116 122.347 122.820 -0.596 0.000 2.070 114 A HA -0.186 4.136 4.320 0.004 0.000 0.220 114 A C 1.534 178.696 177.584 -0.703 0.000 1.159 114 A CA 0.899 52.555 52.037 -0.634 0.000 0.656 114 A CB -0.635 17.826 19.000 -0.899 0.000 0.800 114 A HN 0.210 nan 8.150 nan 0.000 0.453 115 Y N -1.592 118.409 120.300 -0.499 0.000 2.243 115 Y HA 0.039 4.591 4.550 0.003 0.000 0.293 115 Y C 1.424 177.426 175.900 0.170 0.000 1.124 115 Y CA -0.154 57.806 58.100 -0.233 0.000 1.159 115 Y CB -0.857 37.548 38.460 -0.093 0.000 1.008 115 Y HN 0.298 nan 8.280 nan 0.000 0.527 116 F N 0.843 120.864 119.950 0.117 0.000 2.704 116 F HA -0.057 4.472 4.527 0.003 0.000 0.297 116 F C 1.063 176.929 175.800 0.109 0.000 1.305 116 F CA 0.459 58.534 58.000 0.125 0.000 1.461 116 F CB -1.540 37.515 39.000 0.092 0.000 1.115 116 F HN 0.049 nan 8.300 nan 0.000 0.580 117 S N -1.998 113.884 115.700 0.303 0.000 2.941 117 S HA 0.480 4.952 4.470 0.004 0.000 0.248 117 S C -0.610 174.141 174.600 0.252 0.000 0.962 117 S CA -0.428 57.913 58.200 0.235 0.000 1.092 117 S CB -0.216 63.113 63.200 0.215 0.000 1.113 117 S HN -0.160 nan 8.310 nan 0.000 0.512 118 V N 3.066 123.132 119.914 0.254 0.000 2.559 118 V HA 0.469 4.591 4.120 0.004 0.000 0.289 118 V C -2.563 173.642 176.094 0.184 0.000 1.036 118 V CA -1.721 60.723 62.300 0.240 0.000 0.887 118 V CB 1.960 33.982 31.823 0.332 0.000 1.022 118 V HN 0.299 nan 8.190 nan 0.000 0.442 119 P HA 0.056 nan 4.420 nan 0.000 0.266 119 P C -0.676 176.691 177.300 0.112 0.000 1.193 119 P CA -0.069 63.098 63.100 0.111 0.000 0.770 119 P CB 1.519 33.272 31.700 0.087 0.000 0.836 120 L N 2.339 123.619 121.223 0.095 0.000 2.309 120 L HA 0.370 4.712 4.340 0.004 0.000 0.282 120 L C 0.045 176.959 176.870 0.072 0.000 1.036 120 L CA -0.613 54.275 54.840 0.079 0.000 0.806 120 L CB 0.629 42.715 42.059 0.044 0.000 1.220 120 L HN 0.246 nan 8.230 nan 0.000 0.429 121 D N 2.830 123.277 120.400 0.078 0.000 2.662 121 D HA -0.155 4.487 4.640 0.004 0.000 0.237 121 D C 1.184 177.532 176.300 0.080 0.000 1.154 121 D CA 0.841 54.890 54.000 0.082 0.000 0.861 121 D CB 0.714 41.571 40.800 0.095 0.000 1.146 121 D HN 0.746 nan 8.370 nan 0.000 0.518 122 E N 2.556 122.790 120.200 0.056 0.000 2.279 122 E HA -0.271 4.081 4.350 0.004 0.000 0.205 122 E C 0.780 177.391 176.600 0.018 0.000 1.028 122 E CA 1.852 58.272 56.400 0.033 0.000 0.830 122 E CB 0.200 29.914 29.700 0.024 0.000 0.736 122 E HN 0.592 nan 8.360 nan 0.000 0.478 123 D N -1.527 118.898 120.400 0.041 0.000 2.354 123 D HA -0.051 4.591 4.640 0.004 0.000 0.209 123 D C 1.051 177.339 176.300 -0.020 0.000 1.015 123 D CA 0.196 54.201 54.000 0.008 0.000 0.867 123 D CB 0.083 40.909 40.800 0.044 0.000 0.933 123 D HN 0.226 nan 8.370 nan 0.000 0.520 124 F N 2.030 121.920 119.950 -0.100 0.000 2.569 124 F HA 0.109 4.638 4.527 0.004 0.000 0.295 124 F C 2.163 177.835 175.800 -0.214 0.000 1.115 124 F CA 0.231 58.176 58.000 -0.091 0.000 1.450 124 F CB 0.186 39.159 39.000 -0.045 0.000 1.107 124 F HN -0.274 nan 8.300 nan 0.000 0.563 125 R N 1.094 121.561 120.500 -0.054 0.000 2.134 125 R HA -0.279 4.063 4.340 0.004 0.000 0.248 125 R C 2.241 178.443 176.300 -0.164 0.000 1.143 125 R CA 2.381 58.440 56.100 -0.070 0.000 0.957 125 R CB -0.841 29.445 30.300 -0.024 0.000 0.867 125 R HN 0.382 nan 8.270 nan 0.000 0.441 126 K N -0.149 120.072 120.400 -0.299 0.000 2.160 126 K HA -0.199 4.123 4.320 0.004 0.000 0.206 126 K C 1.447 177.883 176.600 -0.274 0.000 1.047 126 K CA 1.784 57.905 56.287 -0.276 0.000 0.930 126 K CB -0.418 31.884 32.500 -0.329 0.000 0.720 126 K HN 0.226 nan 8.250 nan 0.000 0.450 127 Y N 2.495 122.566 120.300 -0.380 0.000 2.571 127 Y HA -0.054 4.498 4.550 0.003 0.000 0.294 127 Y C 2.215 177.964 175.900 -0.251 0.000 1.141 127 Y CA 1.124 58.894 58.100 -0.552 0.000 1.308 127 Y CB -0.548 37.266 38.460 -1.078 0.000 1.002 127 Y HN 0.349 nan 8.280 nan 0.000 0.551 128 T N -2.493 112.084 114.554 0.037 0.000 3.188 128 T HA 0.514 4.866 4.350 0.004 0.000 0.250 128 T C 0.821 175.824 174.700 0.505 0.000 1.077 128 T CA -0.008 62.281 62.100 0.315 0.000 0.967 128 T CB -0.627 68.414 68.868 0.288 0.000 1.006 128 T HN 0.185 nan 8.240 nan 0.000 0.552 129 A N 1.803 124.800 122.820 0.294 0.000 2.531 129 A HA 0.540 4.862 4.320 0.004 0.000 0.236 129 A C -0.046 177.720 177.584 0.304 0.000 1.062 129 A CA -0.379 51.779 52.037 0.202 0.000 0.760 129 A CB -0.470 18.603 19.000 0.123 0.000 0.995 129 A HN 0.825 nan 8.150 nan 0.000 0.501 130 F N -0.911 119.119 119.950 0.134 0.000 2.662 130 F HA 0.814 5.343 4.527 0.003 0.000 0.312 130 F C -0.472 175.360 175.800 0.053 0.000 1.113 130 F CA -0.824 57.221 58.000 0.076 0.000 0.951 130 F CB 1.366 40.396 39.000 0.050 0.000 1.344 130 F HN 0.352 nan 8.300 nan 0.000 0.462 131 T N 2.446 117.126 114.554 0.211 0.000 2.879 131 T HA 0.550 4.902 4.350 0.004 0.000 0.290 131 T C -0.779 173.996 174.700 0.126 0.000 0.993 131 T CA -0.278 61.862 62.100 0.066 0.000 0.975 131 T CB 1.540 70.411 68.868 0.005 0.000 0.981 131 T HN 0.572 nan 8.240 nan 0.000 0.439 132 I N 6.619 127.254 120.570 0.108 0.000 2.322 132 I HA 0.244 4.416 4.170 0.004 0.000 0.292 132 I C -1.635 174.481 176.117 -0.002 0.000 1.060 132 I CA -1.786 59.561 61.300 0.079 0.000 1.309 132 I CB 0.768 38.831 38.000 0.106 0.000 1.415 132 I HN 0.385 nan 8.210 nan 0.000 0.492 133 P HA 0.090 nan 4.420 nan 0.000 0.274 133 P C -0.605 176.664 177.300 -0.052 0.000 1.260 133 P CA -0.490 62.583 63.100 -0.045 0.000 0.793 133 P CB 1.002 32.670 31.700 -0.054 0.000 1.048 134 S N -0.419 115.247 115.700 -0.057 0.000 2.513 134 S HA 0.498 4.970 4.470 0.004 0.000 0.299 134 S C -0.066 174.498 174.600 -0.059 0.000 1.087 134 S CA -0.951 57.215 58.200 -0.057 0.000 1.012 134 S CB 0.098 63.264 63.200 -0.057 0.000 1.044 134 S HN 0.234 nan 8.310 nan 0.000 0.485 135 I N 3.971 124.508 120.570 -0.056 0.000 2.588 135 I HA 0.139 4.311 4.170 0.004 0.000 0.283 135 I C 0.919 177.005 176.117 -0.052 0.000 1.119 135 I CA -0.032 61.235 61.300 -0.055 0.000 1.419 135 I CB 0.181 38.151 38.000 -0.050 0.000 1.394 135 I HN 0.912 nan 8.210 nan 0.000 0.562 136 N N 5.194 123.862 118.700 -0.054 0.000 2.708 136 N HA -0.263 4.479 4.740 0.004 0.000 0.251 136 N C -0.216 175.264 175.510 -0.050 0.000 1.017 136 N CA 0.641 53.660 53.050 -0.051 0.000 0.742 136 N CB -1.046 37.416 38.487 -0.042 0.000 0.943 136 N HN 0.721 nan 8.380 nan 0.000 0.539 137 N N -0.649 118.018 118.700 -0.056 0.000 2.702 137 N HA -0.237 4.505 4.740 0.004 0.000 0.261 137 N C -0.000 175.481 175.510 -0.048 0.000 0.965 137 N CA 1.363 54.381 53.050 -0.054 0.000 0.795 137 N CB -0.728 37.727 38.487 -0.054 0.000 0.909 137 N HN 0.744 nan 8.380 nan 0.000 0.546 138 E N -0.988 119.184 120.200 -0.047 0.000 2.474 138 E HA 0.032 4.384 4.350 0.004 0.000 0.195 138 E C 0.657 177.230 176.600 -0.045 0.000 1.039 138 E CA 0.528 56.902 56.400 -0.043 0.000 0.881 138 E CB 0.479 30.156 29.700 -0.039 0.000 0.970 138 E HN 0.612 nan 8.360 nan 0.000 0.486 139 T N -3.240 111.284 114.554 -0.050 0.000 2.853 139 T HA 0.209 4.561 4.350 0.004 0.000 0.311 139 T C -2.240 172.423 174.700 -0.061 0.000 1.307 139 T CA -1.492 60.575 62.100 -0.055 0.000 1.019 139 T CB 1.765 70.600 68.868 -0.056 0.000 1.264 139 T HN -0.295 nan 8.240 nan 0.000 0.497 140 P HA 0.177 nan 4.420 nan 0.000 0.221 140 P C 0.943 178.194 177.300 -0.082 0.000 1.145 140 P CA 1.440 64.495 63.100 -0.074 0.000 0.795 140 P CB -0.640 31.011 31.700 -0.082 0.000 0.775 141 G N 0.144 108.893 108.800 -0.085 0.000 2.788 141 G HA2 -0.089 3.873 3.960 0.004 0.000 0.686 141 G HA3 -0.089 3.873 3.960 0.004 0.000 0.686 141 G C -0.939 173.884 174.900 -0.128 0.000 1.147 141 G CA -0.749 44.299 45.100 -0.087 0.000 0.755 141 G HN 0.117 nan 8.290 nan 0.000 0.634 142 I N 2.720 123.208 120.570 -0.137 0.000 2.352 142 I HA 0.392 4.564 4.170 0.004 0.000 0.290 142 I C 1.012 176.916 176.117 -0.355 0.000 1.036 142 I CA -0.265 60.878 61.300 -0.261 0.000 1.336 142 I CB 0.967 38.836 38.000 -0.218 0.000 1.407 142 I HN 0.355 nan 8.210 nan 0.000 0.497 143 R N 6.188 126.407 120.500 -0.467 0.000 2.407 143 R HA 0.587 4.929 4.340 0.004 0.000 0.303 143 R C -1.246 174.642 176.300 -0.687 0.000 0.981 143 R CA -0.742 55.087 56.100 -0.453 0.000 0.905 143 R CB 1.516 31.643 30.300 -0.289 0.000 1.099 143 R HN 0.439 nan 8.270 nan 0.000 0.459 144 Y N -0.011 119.914 120.300 -0.625 0.000 2.638 144 Y HA 0.292 4.844 4.550 0.003 0.000 0.339 144 Y C 0.054 175.597 175.900 -0.596 0.000 1.084 144 Y CA -0.873 56.831 58.100 -0.660 0.000 1.068 144 Y CB 2.092 40.008 38.460 -0.907 0.000 1.294 144 Y HN 0.472 nan 8.280 nan 0.000 0.480 145 Q N -0.392 119.330 119.800 -0.130 0.000 2.462 145 Q HA 0.535 4.877 4.340 0.004 0.000 0.285 145 Q C -2.188 173.830 176.000 0.031 0.000 1.035 145 Q CA -1.085 54.729 55.803 0.019 0.000 0.799 145 Q CB 2.146 30.895 28.738 0.017 0.000 1.452 145 Q HN 0.609 nan 8.270 nan 0.000 0.404 146 Y N 0.926 121.290 120.300 0.106 0.000 2.307 146 Y HA 0.269 4.821 4.550 0.003 0.000 0.324 146 Y C 0.511 176.414 175.900 0.004 0.000 1.238 146 Y CA 0.141 58.277 58.100 0.060 0.000 1.280 146 Y CB 1.432 39.937 38.460 0.074 0.000 1.248 146 Y HN 0.800 nan 8.280 nan 0.000 0.508 147 N N -0.372 118.401 118.700 0.122 0.000 2.332 147 N HA 0.121 4.863 4.740 0.004 0.000 0.190 147 N C -0.661 174.907 175.510 0.097 0.000 1.117 147 N CA 0.073 53.166 53.050 0.073 0.000 0.883 147 N CB 0.867 39.369 38.487 0.025 0.000 1.089 147 N HN 0.347 nan 8.380 nan 0.000 0.480 148 V N -1.247 118.749 119.914 0.137 0.000 3.177 148 V HA 0.490 4.612 4.120 0.004 0.000 0.319 148 V C 0.017 176.216 176.094 0.176 0.000 1.125 148 V CA -1.306 61.085 62.300 0.151 0.000 1.029 148 V CB 1.109 33.010 31.823 0.130 0.000 1.119 148 V HN -0.051 nan 8.190 nan 0.000 0.452 149 L N 3.606 124.938 121.223 0.183 0.000 2.562 149 L HA 0.277 4.619 4.340 0.004 0.000 0.271 149 L C -2.002 174.948 176.870 0.132 0.000 1.167 149 L CA -1.017 53.902 54.840 0.131 0.000 0.917 149 L CB 0.235 42.352 42.059 0.096 0.000 1.187 149 L HN 0.565 nan 8.230 nan 0.000 0.482 150 P HA 0.121 nan 4.420 nan 0.000 0.284 150 P C -1.010 176.343 177.300 0.087 0.000 1.253 150 P CA -0.620 62.301 63.100 -0.298 0.000 0.800 150 P CB 0.904 31.871 31.700 -1.222 0.000 0.961 151 Q N 0.871 120.901 119.800 0.383 0.000 2.395 151 Q HA 0.294 4.636 4.340 0.004 0.000 0.271 151 Q C 1.310 177.516 176.000 0.344 0.000 1.026 151 Q CA 0.752 56.755 55.803 0.334 0.000 0.900 151 Q CB -0.133 28.755 28.738 0.250 0.000 1.266 151 Q HN 0.873 nan 8.270 nan 0.000 0.430 152 G N 0.935 109.914 108.800 0.298 0.000 2.253 152 G HA2 -0.280 3.682 3.960 0.004 0.000 0.251 152 G HA3 -0.280 3.682 3.960 0.004 0.000 0.251 152 G C -0.470 174.651 174.900 0.368 0.000 0.998 152 G CA 0.159 45.488 45.100 0.382 0.000 0.621 152 G HN 0.687 nan 8.290 nan 0.000 0.524 153 W N 2.196 123.440 121.300 -0.094 0.000 2.261 153 W HA 0.624 5.286 4.660 0.003 0.000 0.323 153 W C 1.343 177.699 176.519 -0.272 0.000 1.243 153 W CA -0.525 56.595 57.345 -0.376 0.000 1.210 153 W CB 0.947 29.990 29.460 -0.695 0.000 1.149 153 W HN 0.099 nan 8.180 nan 0.000 0.562 154 K N 2.847 122.860 120.400 -0.645 0.000 2.097 154 K HA -0.107 4.215 4.320 0.004 0.000 0.206 154 K C 1.854 177.693 176.600 -1.270 0.000 1.049 154 K CA 1.878 57.732 56.287 -0.722 0.000 0.933 154 K CB -0.574 31.676 32.500 -0.417 0.000 0.717 154 K HN 0.757 nan 8.250 nan 0.000 0.442 155 G N 0.113 107.423 108.800 -2.483 0.000 2.422 155 G HA2 -0.197 3.765 3.960 0.004 0.000 0.218 155 G HA3 -0.197 3.765 3.960 0.004 0.000 0.218 155 G C 1.394 175.358 174.900 -1.561 0.000 1.140 155 G CA 0.806 44.344 45.100 -2.603 0.000 0.775 155 G HN 0.330 nan 8.290 nan 0.000 0.545 156 S N 1.941 116.974 115.700 -1.112 0.000 2.359 156 S HA -0.122 4.350 4.470 0.004 0.000 0.223 156 S C 0.170 174.352 174.600 -0.696 0.000 1.039 156 S CA 1.775 59.463 58.200 -0.854 0.000 1.042 156 S CB -1.078 61.367 63.200 -1.258 0.000 0.915 156 S HN 0.336 nan 8.310 nan 0.000 0.439 157 P HA -0.023 nan 4.420 nan 0.000 0.215 157 P C 1.498 178.700 177.300 -0.164 0.000 1.153 157 P CA 1.476 64.510 63.100 -0.109 0.000 0.853 157 P CB -0.135 31.472 31.700 -0.155 0.000 0.788 158 A N -0.277 122.272 122.820 -0.451 0.000 1.835 158 A HA -0.188 4.134 4.320 0.004 0.000 0.215 158 A C 2.226 179.633 177.584 -0.295 0.000 1.199 158 A CA 1.627 53.385 52.037 -0.465 0.000 0.615 158 A CB -1.703 16.708 19.000 -0.981 0.000 0.838 158 A HN 0.078 nan 8.150 nan 0.000 0.444 159 I N -2.058 118.293 120.570 -0.364 0.000 2.335 159 I HA -0.232 3.940 4.170 0.004 0.000 0.251 159 I C 2.067 178.199 176.117 0.024 0.000 1.129 159 I CA 1.455 62.669 61.300 -0.142 0.000 1.402 159 I CB -0.137 37.792 38.000 -0.118 0.000 1.069 159 I HN 0.449 nan 8.210 nan 0.000 0.424 160 F N 0.679 120.583 119.950 -0.077 0.000 2.727 160 F HA 0.024 4.554 4.527 0.004 0.000 0.302 160 F C 2.155 177.956 175.800 0.000 0.000 1.097 160 F CA 0.027 58.047 58.000 0.034 0.000 1.330 160 F CB 0.018 39.149 39.000 0.217 0.000 1.084 160 F HN -0.053 nan 8.300 nan 0.000 0.578 161 Q N 0.577 120.410 119.800 0.054 0.000 2.014 161 Q HA -0.198 4.144 4.340 0.004 0.000 0.207 161 Q C 2.214 178.151 176.000 -0.105 0.000 0.993 161 Q CA 2.753 58.552 55.803 -0.005 0.000 0.850 161 Q CB -0.635 28.085 28.738 -0.031 0.000 0.916 161 Q HN 0.360 nan 8.270 nan 0.000 0.417 162 S N 0.118 115.742 115.700 -0.125 0.000 2.414 162 S HA -0.247 4.225 4.470 0.004 0.000 0.225 162 S C 2.024 176.471 174.600 -0.255 0.000 1.041 162 S CA 1.681 59.794 58.200 -0.146 0.000 1.114 162 S CB -0.948 62.185 63.200 -0.112 0.000 1.064 162 S HN 0.552 nan 8.310 nan 0.000 0.420 163 S N 1.212 116.664 115.700 -0.413 0.000 2.407 163 S HA -0.212 4.260 4.470 0.004 0.000 0.235 163 S C 1.798 176.012 174.600 -0.644 0.000 1.036 163 S CA 1.770 59.617 58.200 -0.588 0.000 1.013 163 S CB -0.426 62.206 63.200 -0.946 0.000 0.820 163 S HN 0.386 nan 8.310 nan 0.000 0.476 164 M N 2.082 121.322 119.600 -0.599 0.000 2.098 164 M HA -0.039 4.444 4.480 0.004 0.000 0.262 164 M C 2.056 178.229 176.300 -0.212 0.000 1.072 164 M CA 1.743 56.880 55.300 -0.272 0.000 1.133 164 M CB -1.546 31.069 32.600 0.025 0.000 1.344 164 M HN 0.177 nan 8.290 nan 0.000 0.414 165 T N 0.993 115.455 114.554 -0.154 0.000 2.699 165 T HA -0.202 4.150 4.350 0.004 0.000 0.268 165 T C 1.790 176.409 174.700 -0.134 0.000 1.036 165 T CA 1.781 63.818 62.100 -0.105 0.000 1.147 165 T CB -0.271 68.560 68.868 -0.061 0.000 0.862 165 T HN 0.413 nan 8.240 nan 0.000 0.446 166 K N 0.669 120.963 120.400 -0.176 0.000 1.969 166 K HA -0.066 4.256 4.320 0.004 0.000 0.223 166 K C 2.188 178.599 176.600 -0.314 0.000 1.048 166 K CA 1.709 57.898 56.287 -0.164 0.000 0.983 166 K CB -0.622 31.792 32.500 -0.143 0.000 0.738 166 K HN 0.254 nan 8.250 nan 0.000 0.446 167 I N 1.313 121.488 120.570 -0.660 0.000 2.244 167 I HA -0.376 3.796 4.170 0.004 0.000 0.252 167 I C 2.136 177.877 176.117 -0.627 0.000 1.062 167 I CA 1.548 62.063 61.300 -1.309 0.000 1.342 167 I CB -0.462 36.895 38.000 -1.072 0.000 1.031 167 I HN 0.240 nan 8.210 nan 0.000 0.433 168 L N -0.147 120.912 121.223 -0.274 0.000 2.408 168 L HA -0.038 4.304 4.340 0.004 0.000 0.215 168 L C 2.570 179.434 176.870 -0.009 0.000 1.081 168 L CA 0.509 55.290 54.840 -0.098 0.000 0.840 168 L CB -0.601 41.401 42.059 -0.094 0.000 1.002 168 L HN 0.324 nan 8.230 nan 0.000 0.468 169 E N 1.630 121.821 120.200 -0.016 0.000 2.169 169 E HA -0.235 4.118 4.350 0.004 0.000 0.202 169 E C -0.863 175.786 176.600 0.081 0.000 1.016 169 E CA 1.439 57.859 56.400 0.033 0.000 0.817 169 E CB -1.396 28.320 29.700 0.028 0.000 0.736 169 E HN 0.365 nan 8.360 nan 0.000 0.462 170 P HA -0.183 nan 4.420 nan 0.000 0.208 170 P C 1.630 179.009 177.300 0.131 0.000 1.200 170 P CA 1.125 64.336 63.100 0.184 0.000 0.924 170 P CB -0.488 31.436 31.700 0.372 0.000 0.774 171 F N 1.161 121.059 119.950 -0.086 0.000 2.087 171 F HA -0.259 4.270 4.527 0.004 0.000 0.299 171 F C 2.744 178.487 175.800 -0.096 0.000 1.100 171 F CA 1.848 59.731 58.000 -0.195 0.000 1.226 171 F CB -0.414 38.301 39.000 -0.476 0.000 0.983 171 F HN -0.246 nan 8.300 nan 0.000 0.479 172 R N 0.273 120.913 120.500 0.233 0.000 2.112 172 R HA -0.232 4.111 4.340 0.004 0.000 0.242 172 R C 2.161 178.507 176.300 0.077 0.000 1.137 172 R CA 2.338 58.529 56.100 0.152 0.000 0.944 172 R CB -0.477 29.875 30.300 0.086 0.000 0.857 172 R HN 0.340 nan 8.270 nan 0.000 0.435 173 K N 0.030 120.459 120.400 0.050 0.000 2.103 173 K HA -0.178 4.144 4.320 0.004 0.000 0.204 173 K C 2.188 178.777 176.600 -0.018 0.000 1.052 173 K CA 1.181 57.481 56.287 0.020 0.000 0.945 173 K CB -0.074 32.443 32.500 0.029 0.000 0.722 173 K HN 0.042 nan 8.250 nan 0.000 0.443 174 Q N 1.656 121.421 119.800 -0.058 0.000 2.119 174 Q HA -0.086 4.256 4.340 0.004 0.000 0.201 174 Q C -0.151 175.742 176.000 -0.179 0.000 0.972 174 Q CA 1.518 57.241 55.803 -0.133 0.000 0.847 174 Q CB 0.181 28.792 28.738 -0.212 0.000 0.903 174 Q HN 0.176 nan 8.270 nan 0.000 0.433 175 N N -0.317 118.269 118.700 -0.191 0.000 2.696 175 N HA 0.240 4.982 4.740 0.004 0.000 0.308 175 N C -2.451 173.061 175.510 0.003 0.000 1.915 175 N CA -1.066 51.904 53.050 -0.133 0.000 0.906 175 N CB 1.425 39.771 38.487 -0.236 0.000 1.284 175 N HN 0.122 nan 8.380 nan 0.000 0.488 176 P HA -0.147 nan 4.420 nan 0.000 0.226 176 P C 0.568 177.886 177.300 0.031 0.000 1.146 176 P CA 1.049 64.165 63.100 0.026 0.000 0.773 176 P CB 0.126 31.833 31.700 0.011 0.000 0.772 177 D N -1.421 118.996 120.400 0.027 0.000 2.363 177 D HA -0.055 4.587 4.640 0.004 0.000 0.226 177 D C 0.549 176.884 176.300 0.059 0.000 1.020 177 D CA 0.359 54.377 54.000 0.031 0.000 0.892 177 D CB -0.132 40.682 40.800 0.023 0.000 0.900 177 D HN 0.221 nan 8.370 nan 0.000 0.531 178 I N 1.473 122.096 120.570 0.089 0.000 2.354 178 I HA 0.134 4.306 4.170 0.004 0.000 0.292 178 I C -0.481 175.704 176.117 0.113 0.000 0.989 178 I CA -0.975 60.406 61.300 0.135 0.000 1.188 178 I CB 2.302 40.444 38.000 0.237 0.000 1.342 178 I HN -0.284 nan 8.210 nan 0.000 0.457 179 V N 7.911 127.881 119.914 0.094 0.000 2.407 179 V HA 0.385 4.508 4.120 0.004 0.000 0.278 179 V C 0.105 176.263 176.094 0.107 0.000 1.037 179 V CA -0.339 62.004 62.300 0.071 0.000 0.900 179 V CB 1.349 33.187 31.823 0.026 0.000 0.983 179 V HN 0.470 nan 8.190 nan 0.000 0.459 180 I N 5.559 126.194 120.570 0.108 0.000 2.420 180 I HA 0.370 4.542 4.170 0.004 0.000 0.282 180 I C -1.041 175.204 176.117 0.213 0.000 1.019 180 I CA -0.411 60.967 61.300 0.130 0.000 1.130 180 I CB 1.187 39.214 38.000 0.044 0.000 1.262 180 I HN 0.652 nan 8.210 nan 0.000 0.454 181 Y N 6.790 127.170 120.300 0.133 0.000 2.331 181 Y HA 0.430 4.982 4.550 0.003 0.000 0.338 181 Y C -0.162 175.920 175.900 0.304 0.000 0.992 181 Y CA -0.637 57.570 58.100 0.179 0.000 1.121 181 Y CB 1.371 39.917 38.460 0.143 0.000 1.184 181 Y HN 0.531 nan 8.280 nan 0.000 0.469 182 Q N 5.367 125.155 119.800 -0.021 0.000 2.245 182 Q HA 0.322 4.664 4.340 0.004 0.000 0.256 182 Q C -2.282 173.541 176.000 -0.295 0.000 0.942 182 Q CA -0.856 54.900 55.803 -0.078 0.000 0.896 182 Q CB 1.683 30.413 28.738 -0.013 0.000 1.272 182 Q HN 0.785 nan 8.270 nan 0.000 0.442 183 Y N 6.285 126.478 120.300 -0.179 0.000 2.298 183 Y HA 0.268 4.820 4.550 0.004 0.000 0.322 183 Y C -0.339 175.606 175.900 0.075 0.000 1.138 183 Y CA -0.512 57.517 58.100 -0.119 0.000 1.127 183 Y CB 0.699 39.125 38.460 -0.057 0.000 1.178 183 Y HN 0.944 nan 8.280 nan 0.000 0.428 184 M N 1.522 121.034 119.600 -0.146 0.000 7.319 184 M HA -0.364 4.118 4.480 0.004 0.000 0.305 184 M C 0.207 176.614 176.300 0.179 0.000 0.480 184 M CA 2.179 57.498 55.300 0.033 0.000 1.311 184 M CB -1.467 31.262 32.600 0.215 0.000 0.421 184 M HN 0.712 nan 8.290 nan 0.000 0.673 185 D N 1.091 121.623 120.400 0.221 0.000 2.328 185 D HA 0.228 4.870 4.640 0.004 0.000 0.221 185 D C -0.305 175.980 176.300 -0.026 0.000 1.072 185 D CA 0.440 54.487 54.000 0.078 0.000 0.850 185 D CB -0.013 40.825 40.800 0.063 0.000 0.922 185 D HN 0.283 nan 8.370 nan 0.000 0.516 186 D N 0.316 120.761 120.400 0.074 0.000 2.198 186 D HA 0.384 5.026 4.640 0.004 0.000 0.247 186 D C -0.628 175.600 176.300 -0.120 0.000 1.010 186 D CA -0.564 53.397 54.000 -0.066 0.000 0.880 186 D CB 2.228 43.020 40.800 -0.013 0.000 1.209 186 D HN -0.128 nan 8.370 nan 0.000 0.451 187 L N 2.429 123.500 121.223 -0.254 0.000 2.356 187 L HA 0.364 4.706 4.340 0.004 0.000 0.277 187 L C -1.595 175.148 176.870 -0.212 0.000 0.996 187 L CA -0.654 54.103 54.840 -0.139 0.000 0.822 187 L CB 1.111 43.097 42.059 -0.121 0.000 1.256 187 L HN 0.257 nan 8.230 nan 0.000 0.413 188 Y N 4.416 124.785 120.300 0.114 0.000 2.417 188 Y HA 0.481 5.033 4.550 0.003 0.000 0.336 188 Y C -0.038 175.949 175.900 0.146 0.000 0.961 188 Y CA -0.832 57.372 58.100 0.172 0.000 1.215 188 Y CB 1.339 39.953 38.460 0.258 0.000 1.120 188 Y HN 0.201 nan 8.280 nan 0.000 0.499 189 V N 3.894 123.945 119.914 0.228 0.000 2.385 189 V HA 0.622 4.744 4.120 0.004 0.000 0.269 189 V C 0.558 176.804 176.094 0.253 0.000 1.043 189 V CA -0.488 61.924 62.300 0.186 0.000 0.906 189 V CB 0.784 32.674 31.823 0.112 0.000 0.995 189 V HN 0.906 nan 8.190 nan 0.000 0.467 190 G N 3.402 112.321 108.800 0.198 0.000 2.448 190 G HA2 0.796 4.758 3.960 0.004 0.000 0.324 190 G HA3 0.796 4.758 3.960 0.004 0.000 0.324 190 G C -0.512 174.464 174.900 0.127 0.000 1.203 190 G CA 0.053 45.239 45.100 0.143 0.000 0.954 190 G HN 0.977 nan 8.290 nan 0.000 0.480 191 S N -0.364 115.381 115.700 0.075 0.000 2.683 191 S HA 0.500 4.972 4.470 0.004 0.000 0.269 191 S C -0.829 173.769 174.600 -0.002 0.000 1.165 191 S CA -0.527 57.716 58.200 0.072 0.000 0.840 191 S CB 1.612 64.924 63.200 0.187 0.000 1.169 191 S HN 0.356 nan 8.310 nan 0.000 0.490 192 D N -0.107 120.299 120.400 0.010 0.000 2.520 192 D HA 0.376 5.018 4.640 0.004 0.000 0.223 192 D C -0.103 176.196 176.300 -0.002 0.000 1.186 192 D CA -0.259 53.729 54.000 -0.020 0.000 0.821 192 D CB 0.057 40.843 40.800 -0.024 0.000 1.072 192 D HN 0.264 nan 8.370 nan 0.000 0.518 193 L N 1.328 122.576 121.223 0.041 0.000 2.473 193 L HA 0.065 4.407 4.340 0.004 0.000 0.280 193 L C 1.002 177.898 176.870 0.043 0.000 1.266 193 L CA 0.524 55.398 54.840 0.057 0.000 0.824 193 L CB 0.145 42.268 42.059 0.106 0.000 1.091 193 L HN -0.073 nan 8.230 nan 0.000 0.534 194 E N -0.142 120.082 120.200 0.041 0.000 2.409 194 E HA 0.017 4.369 4.350 0.004 0.000 0.257 194 E C 0.991 177.630 176.600 0.065 0.000 1.150 194 E CA 0.005 56.422 56.400 0.028 0.000 0.942 194 E CB 0.429 30.141 29.700 0.021 0.000 0.979 194 E HN 0.386 nan 8.360 nan 0.000 0.447 195 I N 2.014 122.611 120.570 0.044 0.000 2.194 195 I HA -0.189 3.983 4.170 0.004 0.000 0.246 195 I C 1.763 177.952 176.117 0.121 0.000 1.093 195 I CA 2.319 63.670 61.300 0.085 0.000 1.355 195 I CB -0.730 37.293 38.000 0.039 0.000 1.046 195 I HN 0.679 nan 8.210 nan 0.000 0.413 196 G N -0.829 108.018 108.800 0.078 0.000 2.418 196 G HA2 -0.238 3.724 3.960 0.004 0.000 0.217 196 G HA3 -0.238 3.724 3.960 0.004 0.000 0.217 196 G C 1.515 176.464 174.900 0.081 0.000 1.158 196 G CA 0.489 45.632 45.100 0.072 0.000 0.771 196 G HN 0.379 nan 8.290 nan 0.000 0.545 197 Q N -0.287 119.566 119.800 0.087 0.000 2.172 197 Q HA -0.028 4.315 4.340 0.004 0.000 0.200 197 Q C 2.103 178.168 176.000 0.108 0.000 0.964 197 Q CA 1.258 57.111 55.803 0.083 0.000 0.855 197 Q CB -0.510 28.270 28.738 0.070 0.000 0.918 197 Q HN 0.743 nan 8.270 nan 0.000 0.444 198 H N 1.344 120.451 119.070 0.061 0.000 2.267 198 H HA -0.050 4.509 4.556 0.003 0.000 0.297 198 H C 1.914 177.300 175.328 0.098 0.000 1.080 198 H CA 2.217 58.313 56.048 0.079 0.000 1.278 198 H CB 0.153 29.958 29.762 0.072 0.000 1.365 198 H HN 0.062 nan 8.280 nan 0.000 0.489 199 R N -0.818 119.673 120.500 -0.014 0.000 2.127 199 R HA -0.094 4.248 4.340 0.004 0.000 0.238 199 R C 2.292 178.603 176.300 0.019 0.000 1.134 199 R CA 1.797 57.879 56.100 -0.030 0.000 0.975 199 R CB -0.283 30.046 30.300 0.048 0.000 0.865 199 R HN 0.383 nan 8.270 nan 0.000 0.447 200 T N 0.795 115.372 114.554 0.038 0.000 2.857 200 T HA -0.062 4.291 4.350 0.004 0.000 0.266 200 T C 1.701 176.439 174.700 0.064 0.000 1.048 200 T CA 0.737 62.871 62.100 0.057 0.000 1.139 200 T CB -0.001 68.898 68.868 0.052 0.000 0.874 200 T HN 0.005 nan 8.240 nan 0.000 0.455 201 K N 1.438 121.866 120.400 0.047 0.000 2.057 201 K HA 0.036 4.359 4.320 0.004 0.000 0.206 201 K C 2.162 178.846 176.600 0.140 0.000 1.050 201 K CA 0.811 57.154 56.287 0.094 0.000 0.935 201 K CB -0.718 31.834 32.500 0.086 0.000 0.715 201 K HN 0.226 nan 8.250 nan 0.000 0.439 202 I N 1.322 121.896 120.570 0.006 0.000 2.099 202 I HA -0.270 3.902 4.170 0.004 0.000 0.239 202 I C 2.251 178.423 176.117 0.092 0.000 1.066 202 I CA 1.451 62.765 61.300 0.023 0.000 1.324 202 I CB -1.082 36.936 38.000 0.029 0.000 1.037 202 I HN 0.255 nan 8.210 nan 0.000 0.401 203 E N 1.009 121.285 120.200 0.127 0.000 2.187 203 E HA -0.283 4.069 4.350 0.004 0.000 0.199 203 E C 2.078 178.747 176.600 0.115 0.000 1.004 203 E CA 1.680 58.148 56.400 0.113 0.000 0.813 203 E CB -0.217 29.559 29.700 0.126 0.000 0.736 203 E HN 0.471 nan 8.360 nan 0.000 0.468 204 E N -0.365 119.937 120.200 0.171 0.000 2.072 204 E HA -0.157 4.195 4.350 0.004 0.000 0.191 204 E C 2.135 178.942 176.600 0.345 0.000 0.985 204 E CA 0.880 57.426 56.400 0.243 0.000 0.801 204 E CB -0.188 29.662 29.700 0.250 0.000 0.750 204 E HN 0.379 nan 8.360 nan 0.000 0.452 205 L N 0.602 121.992 121.223 0.279 0.000 2.046 205 L HA -0.193 4.149 4.340 0.004 0.000 0.208 205 L C 2.620 179.495 176.870 0.009 0.000 1.077 205 L CA 1.200 55.993 54.840 -0.077 0.000 0.747 205 L CB -0.178 41.573 42.059 -0.512 0.000 0.896 205 L HN 0.166 nan 8.230 nan 0.000 0.432 206 R N -0.587 119.905 120.500 -0.012 0.000 2.080 206 R HA -0.229 4.113 4.340 0.004 0.000 0.236 206 R C 2.101 178.412 176.300 0.018 0.000 1.137 206 R CA 1.642 57.706 56.100 -0.060 0.000 0.943 206 R CB -0.418 29.798 30.300 -0.140 0.000 0.846 206 R HN 0.330 nan 8.270 nan 0.000 0.431 207 Q N -0.519 119.322 119.800 0.068 0.000 2.364 207 Q HA -0.125 4.217 4.340 0.004 0.000 0.207 207 Q C 1.771 177.863 176.000 0.152 0.000 0.970 207 Q CA 1.083 56.937 55.803 0.085 0.000 0.888 207 Q CB -0.221 28.566 28.738 0.082 0.000 0.951 207 Q HN 0.448 nan 8.270 nan 0.000 0.469 208 H N -0.539 118.614 119.070 0.139 0.000 2.544 208 H HA 0.119 4.677 4.556 0.004 0.000 0.269 208 H C 1.204 176.707 175.328 0.291 0.000 0.970 208 H CA 0.578 56.776 56.048 0.249 0.000 1.219 208 H CB 0.345 30.319 29.762 0.353 0.000 1.421 208 H HN 0.251 nan 8.280 nan 0.000 0.555 209 L N -0.085 121.281 121.223 0.237 0.000 2.307 209 L HA 0.014 4.356 4.340 0.004 0.000 0.211 209 L C 2.523 179.464 176.870 0.118 0.000 1.099 209 L CA 0.167 55.099 54.840 0.153 0.000 0.816 209 L CB -0.010 42.070 42.059 0.035 0.000 0.952 209 L HN 0.161 nan 8.230 nan 0.000 0.455 210 L N -0.328 120.941 121.223 0.076 0.000 2.109 210 L HA -0.111 4.231 4.340 0.004 0.000 0.207 210 L C 2.752 179.646 176.870 0.040 0.000 1.086 210 L CA 1.015 55.879 54.840 0.040 0.000 0.760 210 L CB -0.168 41.898 42.059 0.011 0.000 0.910 210 L HN 0.147 nan 8.230 nan 0.000 0.437 211 R N -1.086 119.428 120.500 0.022 0.000 2.154 211 R HA -0.238 4.105 4.340 0.004 0.000 0.248 211 R C 2.019 178.219 176.300 -0.167 0.000 1.155 211 R CA 1.919 57.954 56.100 -0.107 0.000 0.979 211 R CB -0.192 29.980 30.300 -0.213 0.000 0.869 211 R HN 0.488 nan 8.270 nan 0.000 0.452 212 W N -0.660 120.574 121.300 -0.110 0.000 2.633 212 W HA 0.242 4.904 4.660 0.004 0.000 0.295 212 W C 0.777 177.285 176.519 -0.018 0.000 1.133 212 W CA 1.387 58.694 57.345 -0.064 0.000 1.490 212 W CB 0.108 29.529 29.460 -0.065 0.000 1.127 212 W HN 0.156 nan 8.180 nan 0.000 0.538 213 G N -0.460 108.477 108.800 0.228 0.000 2.338 213 G HA2 0.352 4.314 3.960 0.004 0.000 0.295 213 G HA3 0.352 4.314 3.960 0.004 0.000 0.295 213 G C -2.436 172.507 174.900 0.072 0.000 1.461 213 G CA -0.864 44.316 45.100 0.134 0.000 0.817 213 G HN -0.054 nan 8.290 nan 0.000 0.556 226 P HA 0.118 nan 4.420 nan 0.000 0.269 226 P C -0.334 176.781 177.300 -0.308 0.000 1.215 226 P CA -0.079 62.844 63.100 -0.295 0.000 0.780 226 P CB 0.855 32.441 31.700 -0.190 0.000 0.898 227 F N 0.387 120.256 119.950 -0.135 0.000 2.444 227 F HA 0.275 4.804 4.527 0.003 0.000 0.331 227 F C 1.091 176.760 175.800 -0.219 0.000 1.167 227 F CA 0.086 58.004 58.000 -0.137 0.000 1.262 227 F CB 0.139 39.092 39.000 -0.078 0.000 1.196 227 F HN 0.075 nan 8.300 nan 0.000 0.583 228 L N 0.257 121.465 121.223 -0.025 0.000 2.341 228 L HA 0.327 4.669 4.340 0.004 0.000 0.267 228 L C -1.139 175.605 176.870 -0.209 0.000 1.009 228 L CA -0.954 53.646 54.840 -0.400 0.000 0.819 228 L CB 1.787 43.403 42.059 -0.739 0.000 1.323 228 L HN 0.789 nan 8.230 nan 0.000 0.425 229 W N 4.537 125.830 121.300 -0.011 0.000 5.432 229 W HA -0.235 4.427 4.660 0.003 0.000 0.413 229 W C 0.659 177.181 176.519 0.004 0.000 1.618 229 W CA -0.454 56.894 57.345 0.005 0.000 0.942 229 W CB -1.297 28.197 29.460 0.057 0.000 2.830 229 W HN 0.673 nan 8.180 nan 0.000 1.362 230 M N -0.588 119.084 119.600 0.120 0.000 2.762 230 M HA -0.236 4.246 4.480 0.004 0.000 0.190 230 M C 1.408 177.605 176.300 -0.170 0.000 0.586 230 M CA 2.434 57.685 55.300 -0.081 0.000 0.620 230 M CB -1.854 30.625 32.600 -0.202 0.000 2.269 230 M HN 1.073 nan 8.290 nan 0.000 0.563 231 G N -1.741 107.035 108.800 -0.040 0.000 2.186 231 G HA2 -0.331 3.631 3.960 0.004 0.000 0.266 231 G HA3 -0.331 3.631 3.960 0.004 0.000 0.266 231 G C 0.130 174.923 174.900 -0.178 0.000 0.982 231 G CA 0.529 45.451 45.100 -0.297 0.000 0.670 231 G HN 0.662 nan 8.290 nan 0.000 0.533 232 Y N 1.120 121.378 120.300 -0.070 0.000 2.316 232 Y HA 0.416 4.968 4.550 0.003 0.000 0.324 232 Y C 0.997 176.922 175.900 0.042 0.000 1.267 232 Y CA -0.784 57.304 58.100 -0.020 0.000 1.311 232 Y CB 0.726 39.205 38.460 0.032 0.000 1.267 232 Y HN 0.320 nan 8.280 nan 0.000 0.516 233 E N 1.994 122.243 120.200 0.081 0.000 2.202 233 E HA 0.354 4.706 4.350 0.004 0.000 0.272 233 E C -1.599 174.835 176.600 -0.277 0.000 0.951 233 E CA -0.903 55.471 56.400 -0.044 0.000 0.813 233 E CB 2.109 31.755 29.700 -0.092 0.000 1.151 233 E HN 0.287 nan 8.360 nan 0.000 0.398 234 L N 1.758 122.892 121.223 -0.148 0.000 2.379 234 L HA 0.223 4.565 4.340 0.004 0.000 0.269 234 L C 0.339 176.984 176.870 -0.375 0.000 1.084 234 L CA -0.318 54.473 54.840 -0.081 0.000 0.802 234 L CB 0.262 42.481 42.059 0.266 0.000 1.175 234 L HN 0.471 nan 8.230 nan 0.000 0.448 235 H N 2.917 122.011 119.070 0.040 0.000 2.340 235 H HA 0.214 4.772 4.556 0.003 0.000 0.233 235 H C -1.786 173.213 175.328 -0.549 0.000 1.435 235 H CA -1.590 54.351 56.048 -0.179 0.000 1.389 235 H CB 0.680 30.389 29.762 -0.090 0.000 1.491 235 H HN 0.433 nan 8.280 nan 0.000 0.518 236 P HA -0.196 nan 4.420 nan 0.000 0.217 236 P C 1.317 177.947 177.300 -1.116 0.000 1.148 236 P CA 1.084 62.803 63.100 -2.302 0.000 0.828 236 P CB 0.683 31.375 31.700 -1.681 0.000 0.783 237 D N 0.463 120.530 120.400 -0.556 0.000 2.221 237 D HA -0.161 4.481 4.640 0.004 0.000 0.204 237 D C 1.663 177.854 176.300 -0.182 0.000 0.982 237 D CA 1.227 55.053 54.000 -0.290 0.000 0.857 237 D CB -0.218 40.470 40.800 -0.187 0.000 0.934 237 D HN 0.217 nan 8.370 nan 0.000 0.475 238 K N -0.908 119.400 120.400 -0.153 0.000 2.379 238 K HA 0.019 4.341 4.320 0.004 0.000 0.194 238 K C 0.250 176.957 176.600 0.179 0.000 1.031 238 K CA -0.389 55.908 56.287 0.017 0.000 1.037 238 K CB 0.284 32.820 32.500 0.059 0.000 0.824 238 K HN 0.105 nan 8.250 nan 0.000 0.516 239 W N 1.875 123.190 121.300 0.025 0.000 2.209 239 W HA 0.099 4.761 4.660 0.004 0.000 0.344 239 W C 0.688 177.222 176.519 0.025 0.000 1.285 239 W CA -0.021 57.342 57.345 0.030 0.000 1.267 239 W CB 0.011 29.483 29.460 0.019 0.000 1.167 239 W HN -0.207 nan 8.180 nan 0.000 0.574 240 T N 0.583 115.292 114.554 0.258 0.000 2.957 240 T HA 0.262 4.614 4.350 0.004 0.000 0.336 240 T C -1.207 173.559 174.700 0.110 0.000 1.462 240 T CA -0.759 61.435 62.100 0.157 0.000 1.073 240 T CB 0.994 69.931 68.868 0.115 0.000 1.319 240 T HN 0.083 nan 8.240 nan 0.000 0.485 241 V N 5.024 124.998 119.914 0.099 0.000 2.509 241 V HA 0.140 4.262 4.120 0.004 0.000 0.297 241 V C 0.743 176.876 176.094 0.064 0.000 1.014 241 V CA 0.309 62.657 62.300 0.079 0.000 1.127 241 V CB 1.017 32.899 31.823 0.100 0.000 0.925 241 V HN 0.706 nan 8.190 nan 0.000 0.480 242 Q N 8.633 128.453 119.800 0.033 0.000 2.423 242 Q HA 0.238 4.580 4.340 0.004 0.000 0.235 242 Q C -2.024 174.032 176.000 0.093 0.000 1.100 242 Q CA -1.855 53.975 55.803 0.044 0.000 0.908 242 Q CB 1.031 29.769 28.738 0.001 0.000 1.312 242 Q HN 0.562 nan 8.270 nan 0.000 0.497 243 P HA 0.078 nan 4.420 nan 0.000 0.272 243 P C 0.072 177.462 177.300 0.150 0.000 1.254 243 P CA -0.146 63.032 63.100 0.130 0.000 0.795 243 P CB 1.052 32.807 31.700 0.091 0.000 1.022 244 I N -0.056 120.611 120.570 0.161 0.000 2.519 244 I HA 0.211 4.383 4.170 0.004 0.000 0.287 244 I C 0.644 176.818 176.117 0.094 0.000 1.047 244 I CA -0.576 60.824 61.300 0.166 0.000 1.381 244 I CB 1.126 39.251 38.000 0.208 0.000 1.417 244 I HN 0.150 nan 8.210 nan 0.000 0.540 245 V N 4.606 124.579 119.914 0.098 0.000 2.962 245 V HA 0.634 4.756 4.120 0.004 0.000 0.313 245 V C -0.727 175.417 176.094 0.084 0.000 1.099 245 V CA -0.911 61.432 62.300 0.072 0.000 0.971 245 V CB 1.985 33.847 31.823 0.065 0.000 1.028 245 V HN 0.538 nan 8.190 nan 0.000 0.430 246 L N 2.362 123.635 121.223 0.083 0.000 2.334 246 L HA 0.625 4.967 4.340 0.004 0.000 0.273 246 L C -2.383 174.571 176.870 0.140 0.000 1.013 246 L CA -1.850 53.064 54.840 0.124 0.000 0.816 246 L CB 1.963 44.097 42.059 0.124 0.000 1.278 246 L HN 0.457 nan 8.230 nan 0.000 0.431 247 P HA 0.024 nan 4.420 nan 0.000 0.262 247 P C -0.918 176.424 177.300 0.071 0.000 1.199 247 P CA 0.171 63.304 63.100 0.057 0.000 0.763 247 P CB 0.352 32.040 31.700 -0.020 0.000 0.790 248 E N 3.608 123.811 120.200 0.005 0.000 2.113 248 E HA 0.298 4.650 4.350 0.004 0.000 0.273 248 E C -0.484 176.036 176.600 -0.134 0.000 0.924 248 E CA -0.761 55.663 56.400 0.040 0.000 0.764 248 E CB 0.484 30.221 29.700 0.062 0.000 1.104 248 E HN 0.310 nan 8.360 nan 0.000 0.406 249 K N 2.739 122.961 120.400 -0.296 0.000 2.480 249 K HA 0.393 4.715 4.320 0.004 0.000 0.258 249 K C -0.097 176.334 176.600 -0.282 0.000 0.990 249 K CA -0.965 55.087 56.287 -0.391 0.000 0.857 249 K CB 1.458 33.555 32.500 -0.672 0.000 1.384 249 K HN 0.132 nan 8.250 nan 0.000 0.446 250 D N 0.881 121.166 120.400 -0.191 0.000 2.088 250 D HA -0.054 4.588 4.640 0.004 0.000 0.196 250 D C -0.020 176.247 176.300 -0.055 0.000 0.983 250 D CA 1.402 55.353 54.000 -0.083 0.000 0.846 250 D CB 0.172 40.935 40.800 -0.062 0.000 0.992 250 D HN 0.456 nan 8.370 nan 0.000 0.448 251 S N -1.043 114.600 115.700 -0.096 0.000 2.608 251 S HA 0.347 4.819 4.470 0.004 0.000 0.291 251 S C -1.025 173.524 174.600 -0.085 0.000 1.146 251 S CA -0.617 57.579 58.200 -0.007 0.000 1.043 251 S CB 1.257 64.460 63.200 0.004 0.000 1.037 251 S HN 0.134 nan 8.310 nan 0.000 0.520 252 W N 1.764 123.064 121.300 -0.000 0.000 2.471 252 W HA 0.409 5.072 4.660 0.004 0.000 0.318 252 W C 0.652 177.172 176.519 0.002 0.000 1.034 252 W CA -0.581 56.765 57.345 0.001 0.000 1.224 252 W CB 1.163 30.623 29.460 0.001 0.000 1.335 252 W HN 0.679 nan 8.180 nan 0.000 0.452 253 T N -1.512 113.156 114.554 0.191 0.000 2.862 253 T HA 0.260 4.612 4.350 0.004 0.000 0.276 253 T C 0.882 175.668 174.700 0.143 0.000 0.974 253 T CA -0.709 61.466 62.100 0.124 0.000 0.966 253 T CB 1.224 70.126 68.868 0.058 0.000 1.072 253 T HN 0.178 nan 8.240 nan 0.000 0.538 254 V N 1.536 121.506 119.914 0.093 0.000 2.469 254 V HA -0.167 3.955 4.120 0.004 0.000 0.251 254 V C 2.805 178.953 176.094 0.089 0.000 1.064 254 V CA 2.174 64.523 62.300 0.081 0.000 1.066 254 V CB -1.273 30.581 31.823 0.052 0.000 0.667 254 V HN 0.974 nan 8.190 nan 0.000 0.461 255 N N -0.019 118.729 118.700 0.080 0.000 2.106 255 N HA -0.196 4.546 4.740 0.004 0.000 0.188 255 N C 1.555 177.131 175.510 0.111 0.000 1.029 255 N CA 1.543 54.637 53.050 0.074 0.000 0.848 255 N CB -0.014 38.501 38.487 0.045 0.000 1.007 255 N HN 0.444 nan 8.380 nan 0.000 0.423 256 D N 1.289 121.775 120.400 0.142 0.000 2.106 256 D HA -0.164 4.479 4.640 0.004 0.000 0.191 256 D C 2.093 178.608 176.300 0.360 0.000 0.997 256 D CA 0.899 55.034 54.000 0.225 0.000 0.834 256 D CB -0.398 40.539 40.800 0.227 0.000 0.956 256 D HN 0.402 nan 8.370 nan 0.000 0.448 257 I N 0.901 121.670 120.570 0.332 0.000 2.127 257 I HA -0.311 3.862 4.170 0.004 0.000 0.241 257 I C 2.543 178.731 176.117 0.119 0.000 1.075 257 I CA 1.250 62.658 61.300 0.180 0.000 1.334 257 I CB -0.427 37.621 38.000 0.080 0.000 1.040 257 I HN 0.041 nan 8.210 nan 0.000 0.405 258 Q N 0.726 120.590 119.800 0.106 0.000 2.112 258 Q HA -0.244 4.099 4.340 0.004 0.000 0.206 258 Q C 2.224 178.291 176.000 0.111 0.000 0.987 258 Q CA 1.574 57.429 55.803 0.087 0.000 0.858 258 Q CB -0.146 28.636 28.738 0.073 0.000 0.905 258 Q HN 0.505 nan 8.270 nan 0.000 0.420 259 K N 0.239 120.719 120.400 0.134 0.000 2.057 259 K HA -0.134 4.189 4.320 0.004 0.000 0.206 259 K C 2.104 178.812 176.600 0.180 0.000 1.050 259 K CA 0.763 57.142 56.287 0.154 0.000 0.935 259 K CB -0.208 32.371 32.500 0.133 0.000 0.715 259 K HN 0.078 nan 8.250 nan 0.000 0.439 260 L N 1.397 122.737 121.223 0.195 0.000 1.970 260 L HA -0.199 4.143 4.340 0.004 0.000 0.212 260 L C 2.100 179.024 176.870 0.089 0.000 1.071 260 L CA 1.625 56.570 54.840 0.175 0.000 0.751 260 L CB -0.594 41.574 42.059 0.180 0.000 0.889 260 L HN -0.106 nan 8.230 nan 0.000 0.432 261 V N 0.396 120.344 119.914 0.057 0.000 2.332 261 V HA -0.274 3.849 4.120 0.004 0.000 0.248 261 V C 2.633 178.755 176.094 0.047 0.000 1.055 261 V CA 1.875 64.190 62.300 0.025 0.000 1.038 261 V CB -1.767 30.067 31.823 0.018 0.000 0.651 261 V HN 0.689 nan 8.190 nan 0.000 0.450 262 G N -0.415 108.446 108.800 0.101 0.000 2.514 262 G HA2 -0.375 3.587 3.960 0.004 0.000 0.217 262 G HA3 -0.375 3.587 3.960 0.004 0.000 0.217 262 G C 1.638 176.589 174.900 0.086 0.000 1.198 262 G CA 1.327 46.521 45.100 0.157 0.000 0.780 262 G HN 0.497 nan 8.290 nan 0.000 0.565 263 K N -0.121 120.345 120.400 0.110 0.000 2.063 263 K HA 0.022 4.345 4.320 0.004 0.000 0.208 263 K C 2.602 179.169 176.600 -0.055 0.000 1.048 263 K CA 0.911 57.139 56.287 -0.098 0.000 0.928 263 K CB -0.284 32.295 32.500 0.131 0.000 0.713 263 K HN 0.353 nan 8.250 nan 0.000 0.442 264 L N 0.779 122.001 121.223 -0.001 0.000 1.955 264 L HA -0.259 4.083 4.340 0.004 0.000 0.213 264 L C 2.370 179.198 176.870 -0.070 0.000 1.072 264 L CA 1.854 56.679 54.840 -0.026 0.000 0.755 264 L CB -0.766 41.273 42.059 -0.034 0.000 0.888 264 L HN 0.348 nan 8.230 nan 0.000 0.432 265 N N -0.729 117.933 118.700 -0.063 0.000 2.133 265 N HA -0.302 4.441 4.740 0.004 0.000 0.193 265 N C 1.538 176.970 175.510 -0.129 0.000 1.012 265 N CA 2.005 55.007 53.050 -0.080 0.000 0.871 265 N CB -0.297 38.167 38.487 -0.037 0.000 1.011 265 N HN 0.426 nan 8.380 nan 0.000 0.435 266 W N 1.093 122.146 121.300 -0.411 0.000 2.352 266 W HA -0.049 4.614 4.660 0.005 0.000 0.322 266 W C 2.237 178.544 176.519 -0.354 0.000 1.208 266 W CA 2.191 59.201 57.345 -0.560 0.000 1.286 266 W CB -1.054 27.602 29.460 -1.341 0.000 1.167 266 W HN 0.076 nan 8.180 nan 0.000 0.469 267 A N 0.604 123.053 122.820 -0.618 0.000 2.139 267 A HA -0.248 4.074 4.320 0.004 0.000 0.221 267 A C 2.101 179.411 177.584 -0.456 0.000 1.159 267 A CA 2.551 54.091 52.037 -0.829 0.000 0.662 267 A CB -1.558 17.267 19.000 -0.290 0.000 0.796 267 A HN 0.542 nan 8.150 nan 0.000 0.463 268 S N 0.545 116.040 115.700 -0.341 0.000 2.419 268 S HA -0.250 4.223 4.470 0.004 0.000 0.233 268 S C 1.812 176.220 174.600 -0.320 0.000 1.016 268 S CA 1.163 59.219 58.200 -0.240 0.000 0.974 268 S CB -0.659 62.433 63.200 -0.180 0.000 0.786 268 S HN 0.842 nan 8.310 nan 0.000 0.492 269 Q N 0.121 119.628 119.800 -0.488 0.000 2.515 269 Q HA 0.191 4.533 4.340 0.004 0.000 0.212 269 Q C 1.630 177.267 176.000 -0.605 0.000 0.970 269 Q CA 0.762 56.209 55.803 -0.594 0.000 0.941 269 Q CB -0.424 27.792 28.738 -0.870 0.000 0.998 269 Q HN 0.635 nan 8.270 nan 0.000 0.518 270 I N -1.067 119.201 120.570 -0.504 0.000 3.523 270 I HA 0.039 4.211 4.170 0.004 0.000 0.244 270 I C -0.010 175.830 176.117 -0.462 0.000 1.110 270 I CA -0.239 60.776 61.300 -0.475 0.000 1.517 270 I CB 0.452 38.136 38.000 -0.528 0.000 1.505 270 I HN 0.011 nan 8.210 nan 0.000 0.460 271 Y N 3.367 123.516 120.300 -0.252 0.000 2.676 271 Y HA 0.244 4.796 4.550 0.003 0.000 0.338 271 Y C -1.657 174.128 175.900 -0.191 0.000 1.057 271 Y CA -2.329 55.651 58.100 -0.201 0.000 1.314 271 Y CB -0.115 38.236 38.460 -0.182 0.000 1.164 271 Y HN 0.104 nan 8.280 nan 0.000 0.509 272 P HA -0.068 nan 4.420 nan 0.000 0.239 272 P C 1.229 178.496 177.300 -0.056 0.000 1.184 272 P CA 0.852 63.902 63.100 -0.083 0.000 0.760 272 P CB 0.317 31.957 31.700 -0.099 0.000 0.884 273 G N -0.134 108.647 108.800 -0.031 0.000 2.920 273 G HA2 0.068 4.030 3.960 0.004 0.000 0.208 273 G HA3 0.068 4.030 3.960 0.004 0.000 0.208 273 G C 0.660 175.529 174.900 -0.052 0.000 1.159 273 G CA -0.232 44.845 45.100 -0.039 0.000 0.784 273 G HN 0.243 nan 8.290 nan 0.000 0.535 274 I N 1.327 121.863 120.570 -0.057 0.000 2.416 274 I HA 0.193 4.365 4.170 0.004 0.000 0.288 274 I C -0.058 176.016 176.117 -0.072 0.000 1.051 274 I CA 0.077 61.332 61.300 -0.074 0.000 1.375 274 I CB 1.068 39.019 38.000 -0.083 0.000 1.407 274 I HN -0.065 nan 8.210 nan 0.000 0.516 275 K N 5.352 125.710 120.400 -0.071 0.000 2.259 275 K HA 0.463 4.785 4.320 0.004 0.000 0.252 275 K C 0.044 176.603 176.600 -0.068 0.000 0.936 275 K CA -0.648 55.600 56.287 -0.065 0.000 0.810 275 K CB 2.830 35.294 32.500 -0.059 0.000 1.143 275 K HN 0.343 nan 8.250 nan 0.000 0.427 276 V N 1.306 121.183 119.914 -0.062 0.000 3.572 276 V HA -0.004 4.119 4.120 0.004 0.000 0.260 276 V C 2.086 178.146 176.094 -0.057 0.000 1.324 276 V CA 0.129 62.392 62.300 -0.061 0.000 1.068 276 V CB -0.172 31.620 31.823 -0.050 0.000 0.837 276 V HN 0.807 nan 8.190 nan 0.000 0.450 277 R N 0.936 121.406 120.500 -0.051 0.000 2.189 277 R HA -0.321 4.022 4.340 0.004 0.000 0.252 277 R C 2.232 178.503 176.300 -0.049 0.000 1.134 277 R CA 2.586 58.659 56.100 -0.045 0.000 0.954 277 R CB -0.159 30.116 30.300 -0.041 0.000 0.890 277 R HN 0.443 nan 8.270 nan 0.000 0.443 278 Q N 0.154 119.919 119.800 -0.059 0.000 2.119 278 Q HA -0.089 4.253 4.340 0.004 0.000 0.201 278 Q C 2.335 178.288 176.000 -0.079 0.000 0.972 278 Q CA 1.313 57.077 55.803 -0.066 0.000 0.847 278 Q CB -0.160 28.534 28.738 -0.072 0.000 0.903 278 Q HN 0.461 nan 8.270 nan 0.000 0.433 279 L N -0.709 120.458 121.223 -0.095 0.000 2.109 279 L HA -0.120 4.222 4.340 0.004 0.000 0.207 279 L C 2.424 179.250 176.870 -0.073 0.000 1.086 279 L CA 0.556 55.328 54.840 -0.113 0.000 0.760 279 L CB -0.352 41.623 42.059 -0.139 0.000 0.910 279 L HN 0.174 nan 8.230 nan 0.000 0.437 280 C N -0.031 119.236 119.300 -0.054 0.000 2.466 280 C HA -0.081 4.381 4.460 0.004 0.000 0.283 280 C C 2.603 177.576 174.990 -0.028 0.000 1.472 280 C CA 0.684 59.682 59.018 -0.033 0.000 1.765 280 C CB -0.963 26.760 27.740 -0.028 0.000 1.724 280 C HN 0.391 nan 8.230 nan 0.000 0.560 281 K N 0.106 120.485 120.400 -0.036 0.000 2.211 281 K HA 0.126 4.448 4.320 0.004 0.000 0.201 281 K C 1.544 178.128 176.600 -0.027 0.000 1.052 281 K CA 0.755 57.025 56.287 -0.029 0.000 0.973 281 K CB -0.076 32.404 32.500 -0.033 0.000 0.766 281 K HN 0.439 nan 8.250 nan 0.000 0.466 282 L N 0.815 122.017 121.223 -0.036 0.000 2.549 282 L HA -0.100 4.242 4.340 0.004 0.000 0.229 282 L C 0.805 177.668 176.870 -0.012 0.000 1.158 282 L CA 0.387 55.209 54.840 -0.029 0.000 0.842 282 L CB -0.026 42.004 42.059 -0.048 0.000 0.952 282 L HN 0.075 nan 8.230 nan 0.000 0.452 283 L N -0.360 120.856 121.223 -0.011 0.000 3.062 283 L HA 0.242 4.584 4.340 0.004 0.000 0.255 283 L C 0.592 177.463 176.870 0.002 0.000 1.274 283 L CA 0.309 55.150 54.840 0.001 0.000 1.047 283 L CB -0.076 41.986 42.059 0.005 0.000 1.402 283 L HN 0.007 nan 8.230 nan 0.000 0.550 284 R N -0.073 120.426 120.500 -0.002 0.000 2.410 284 R HA 0.617 4.959 4.340 0.004 0.000 0.288 284 R C 0.348 176.650 176.300 0.003 0.000 1.051 284 R CA 0.106 56.205 56.100 -0.001 0.000 1.021 284 R CB 0.943 31.241 30.300 -0.004 0.000 1.032 284 R HN 0.274 nan 8.270 nan 0.000 0.481 285 G N 1.320 110.122 108.800 0.004 0.000 2.850 285 G HA2 -0.243 3.719 3.960 0.004 0.000 0.686 285 G HA3 -0.243 3.719 3.960 0.004 0.000 0.686 285 G C -0.131 174.774 174.900 0.008 0.000 1.164 285 G CA -0.413 44.691 45.100 0.005 0.000 0.826 285 G HN 0.666 nan 8.290 nan 0.000 0.586 286 T N 0.435 114.994 114.554 0.009 0.000 2.771 286 T HA 0.507 4.859 4.350 0.004 0.000 0.277 286 T C 0.676 175.383 174.700 0.012 0.000 0.919 286 T CA 0.258 62.365 62.100 0.011 0.000 1.163 286 T CB 0.807 69.681 68.868 0.010 0.000 0.876 286 T HN 0.722 nan 8.240 nan 0.000 0.545 287 K N 1.927 122.336 120.400 0.014 0.000 2.502 287 K HA 0.732 5.055 4.320 0.004 0.000 0.252 287 K C 0.016 176.626 176.600 0.017 0.000 1.043 287 K CA -1.197 55.099 56.287 0.015 0.000 0.999 287 K CB 1.132 33.643 32.500 0.018 0.000 1.343 287 K HN 0.649 nan 8.250 nan 0.000 0.513 288 A N 1.156 123.987 122.820 0.017 0.000 2.274 288 A HA 0.199 4.521 4.320 0.004 0.000 0.309 288 A C 0.837 178.434 177.584 0.022 0.000 1.226 288 A CA -0.389 51.658 52.037 0.017 0.000 0.853 288 A CB 0.301 19.309 19.000 0.014 0.000 1.146 288 A HN 0.619 nan 8.150 nan 0.000 0.518 289 L N 2.622 123.858 121.223 0.021 0.000 2.064 289 L HA -0.248 4.094 4.340 0.004 0.000 0.216 289 L C 2.832 179.718 176.870 0.028 0.000 1.077 289 L CA 2.972 57.828 54.840 0.026 0.000 0.766 289 L CB -0.773 41.298 42.059 0.020 0.000 0.890 289 L HN 0.898 nan 8.230 nan 0.000 0.435 290 T N -3.906 110.660 114.554 0.020 0.000 3.067 290 T HA -0.070 4.282 4.350 0.004 0.000 0.261 290 T C 0.900 175.614 174.700 0.023 0.000 1.110 290 T CA -0.179 61.931 62.100 0.018 0.000 1.113 290 T CB -0.447 68.427 68.868 0.009 0.000 0.917 290 T HN 0.373 nan 8.240 nan 0.000 0.499 291 E N 2.029 122.245 120.200 0.026 0.000 2.585 291 E HA 0.108 4.460 4.350 0.004 0.000 0.252 291 E C -0.739 175.887 176.600 0.042 0.000 0.981 291 E CA -0.327 56.090 56.400 0.029 0.000 0.943 291 E CB 0.420 30.135 29.700 0.026 0.000 0.923 291 E HN 0.152 nan 8.360 nan 0.000 0.486 292 V N 6.974 126.913 119.914 0.042 0.000 2.439 292 V HA 0.044 4.166 4.120 0.004 0.000 0.271 292 V C 0.485 176.618 176.094 0.066 0.000 1.040 292 V CA -0.102 62.234 62.300 0.061 0.000 1.002 292 V CB 0.408 32.261 31.823 0.049 0.000 1.000 292 V HN 0.574 nan 8.190 nan 0.000 0.477 293 I N 7.638 128.262 120.570 0.089 0.000 2.336 293 I HA 0.405 4.577 4.170 0.004 0.000 0.292 293 I C -2.291 173.871 176.117 0.074 0.000 0.991 293 I CA -2.529 58.812 61.300 0.068 0.000 1.227 293 I CB 1.607 39.640 38.000 0.055 0.000 1.366 293 I HN 0.422 nan 8.210 nan 0.000 0.466 294 P HA 0.279 nan 4.420 nan 0.000 0.286 294 P C -0.785 176.517 177.300 0.003 0.000 1.269 294 P CA -0.572 62.552 63.100 0.041 0.000 0.787 294 P CB 0.625 32.342 31.700 0.029 0.000 0.920 295 L N 3.017 124.229 121.223 -0.019 0.000 2.418 295 L HA 0.221 4.563 4.340 0.004 0.000 0.274 295 L C 1.323 178.158 176.870 -0.058 0.000 1.135 295 L CA 0.258 55.049 54.840 -0.082 0.000 0.870 295 L CB -0.825 41.134 42.059 -0.166 0.000 1.154 295 L HN 0.400 nan 8.230 nan 0.000 0.462 296 T N -1.329 113.190 114.554 -0.059 0.000 2.903 296 T HA 0.053 4.405 4.350 0.004 0.000 0.314 296 T C 1.046 175.715 174.700 -0.050 0.000 1.078 296 T CA -0.425 61.649 62.100 -0.044 0.000 1.114 296 T CB 0.642 69.485 68.868 -0.042 0.000 0.987 296 T HN 0.731 nan 8.240 nan 0.000 0.548 297 E N 0.907 121.085 120.200 -0.037 0.000 2.130 297 E HA -0.211 4.141 4.350 0.004 0.000 0.196 297 E C 1.879 178.451 176.600 -0.046 0.000 0.998 297 E CA 1.634 58.012 56.400 -0.037 0.000 0.806 297 E CB 0.019 29.703 29.700 -0.026 0.000 0.738 297 E HN 0.801 nan 8.360 nan 0.000 0.459 298 E N 0.464 120.636 120.200 -0.045 0.000 2.038 298 E HA -0.204 4.148 4.350 0.004 0.000 0.195 298 E C 1.879 178.440 176.600 -0.065 0.000 1.000 298 E CA 1.401 57.772 56.400 -0.049 0.000 0.803 298 E CB -0.428 29.246 29.700 -0.044 0.000 0.750 298 E HN 0.302 nan 8.360 nan 0.000 0.448 299 A N 1.210 123.982 122.820 -0.080 0.000 1.902 299 A HA -0.222 4.100 4.320 0.004 0.000 0.217 299 A C 2.104 179.609 177.584 -0.132 0.000 1.181 299 A CA 1.468 53.437 52.037 -0.113 0.000 0.623 299 A CB -0.442 18.479 19.000 -0.133 0.000 0.818 299 A HN 0.080 nan 8.150 nan 0.000 0.443 300 E N 0.144 120.277 120.200 -0.112 0.000 2.070 300 E HA -0.199 4.153 4.350 0.004 0.000 0.197 300 E C 1.997 178.548 176.600 -0.082 0.000 1.004 300 E CA 1.473 57.812 56.400 -0.102 0.000 0.805 300 E CB -0.400 29.263 29.700 -0.063 0.000 0.744 300 E HN 0.704 nan 8.360 nan 0.000 0.451 301 L N 0.281 121.465 121.223 -0.066 0.000 2.156 301 L HA -0.073 4.269 4.340 0.004 0.000 0.208 301 L C 2.580 179.413 176.870 -0.062 0.000 1.095 301 L CA 0.873 55.681 54.840 -0.054 0.000 0.770 301 L CB -0.372 41.661 42.059 -0.042 0.000 0.914 301 L HN 0.128 nan 8.230 nan 0.000 0.439 302 E N 1.046 121.200 120.200 -0.075 0.000 2.072 302 E HA -0.232 4.120 4.350 0.004 0.000 0.191 302 E C 2.370 178.916 176.600 -0.091 0.000 0.985 302 E CA 0.922 57.274 56.400 -0.080 0.000 0.801 302 E CB 0.018 29.666 29.700 -0.085 0.000 0.750 302 E HN 0.438 nan 8.360 nan 0.000 0.452 303 L N 0.543 121.697 121.223 -0.115 0.000 2.012 303 L HA -0.206 4.136 4.340 0.004 0.000 0.210 303 L C 2.533 179.356 176.870 -0.079 0.000 1.073 303 L CA 1.633 56.399 54.840 -0.123 0.000 0.748 303 L CB -0.600 41.349 42.059 -0.184 0.000 0.891 303 L HN 0.293 nan 8.230 nan 0.000 0.431 304 A N -0.260 122.521 122.820 -0.066 0.000 1.873 304 A HA -0.284 4.038 4.320 0.004 0.000 0.218 304 A C 2.041 179.594 177.584 -0.051 0.000 1.193 304 A CA 2.030 54.041 52.037 -0.044 0.000 0.629 304 A CB -0.668 18.310 19.000 -0.036 0.000 0.826 304 A HN 0.576 nan 8.150 nan 0.000 0.447 305 E N -0.430 119.735 120.200 -0.058 0.000 2.110 305 E HA -0.193 4.160 4.350 0.004 0.000 0.193 305 E C 1.800 178.350 176.600 -0.084 0.000 0.988 305 E CA 1.139 57.501 56.400 -0.063 0.000 0.804 305 E CB -0.232 29.433 29.700 -0.058 0.000 0.745 305 E HN 0.567 nan 8.360 nan 0.000 0.458 306 N N 0.773 119.420 118.700 -0.089 0.000 2.166 306 N HA -0.119 4.623 4.740 0.004 0.000 0.186 306 N C 1.637 177.071 175.510 -0.126 0.000 1.019 306 N CA 0.889 53.873 53.050 -0.111 0.000 0.856 306 N CB -0.198 38.232 38.487 -0.096 0.000 0.993 306 N HN 0.126 nan 8.380 nan 0.000 0.426 307 R N 0.616 121.064 120.500 -0.086 0.000 2.115 307 R HA -0.007 4.335 4.340 0.004 0.000 0.230 307 R C 1.668 177.911 176.300 -0.094 0.000 1.111 307 R CA 0.785 56.842 56.100 -0.072 0.000 0.976 307 R CB 0.005 30.288 30.300 -0.028 0.000 0.870 307 R HN 0.304 nan 8.270 nan 0.000 0.445 308 E N 0.810 120.956 120.200 -0.091 0.000 2.028 308 E HA -0.109 4.243 4.350 0.004 0.000 0.190 308 E C 2.109 178.628 176.600 -0.135 0.000 0.984 308 E CA 0.927 57.276 56.400 -0.085 0.000 0.800 308 E CB -0.099 29.566 29.700 -0.058 0.000 0.758 308 E HN 0.305 nan 8.360 nan 0.000 0.448 309 I N 1.323 121.786 120.570 -0.178 0.000 2.248 309 I HA -0.292 3.880 4.170 0.004 0.000 0.248 309 I C 2.350 178.164 176.117 -0.505 0.000 1.107 309 I CA 1.035 62.177 61.300 -0.263 0.000 1.373 309 I CB -0.288 37.557 38.000 -0.258 0.000 1.055 309 I HN 0.051 nan 8.210 nan 0.000 0.418 310 L N 0.244 121.164 121.223 -0.504 0.000 2.395 310 L HA -0.104 4.239 4.340 0.004 0.000 0.218 310 L C 2.245 178.954 176.870 -0.268 0.000 1.130 310 L CA 0.702 55.191 54.840 -0.586 0.000 0.826 310 L CB -0.544 41.304 42.059 -0.352 0.000 0.941 310 L HN 0.192 nan 8.230 nan 0.000 0.451 311 K N 0.525 120.829 120.400 -0.160 0.000 2.362 311 K HA -0.101 4.221 4.320 0.004 0.000 0.202 311 K C 0.030 176.626 176.600 -0.006 0.000 1.045 311 K CA 0.971 57.224 56.287 -0.057 0.000 0.936 311 K CB 0.066 32.546 32.500 -0.033 0.000 0.747 311 K HN 0.471 nan 8.250 nan 0.000 0.467 312 E N -0.842 119.360 120.200 0.003 0.000 2.413 312 E HA 0.267 4.619 4.350 0.004 0.000 0.277 312 E C -2.786 173.946 176.600 0.219 0.000 0.958 312 E CA -2.360 54.102 56.400 0.103 0.000 0.779 312 E CB 1.996 31.769 29.700 0.122 0.000 1.278 312 E HN -0.211 nan 8.360 nan 0.000 0.456 313 P HA -0.037 nan 4.420 nan 0.000 0.267 313 P C -0.624 176.769 177.300 0.154 0.000 1.200 313 P CA -0.202 63.019 63.100 0.202 0.000 0.772 313 P CB 0.472 32.253 31.700 0.135 0.000 0.855 314 V N 4.631 124.508 119.914 -0.061 0.000 2.599 314 V HA -0.038 4.084 4.120 0.004 0.000 0.300 314 V C 0.543 176.619 176.094 -0.030 0.000 1.034 314 V CA 0.273 62.444 62.300 -0.214 0.000 1.115 314 V CB -0.642 30.865 31.823 -0.526 0.000 0.934 314 V HN 0.511 nan 8.190 nan 0.000 0.485 315 H N 4.567 123.592 119.070 -0.074 0.000 2.822 315 H HA 0.330 4.888 4.556 0.004 0.000 0.373 315 H C 1.335 176.577 175.328 -0.144 0.000 1.223 315 H CA 0.109 56.108 56.048 -0.080 0.000 1.436 315 H CB 0.444 30.200 29.762 -0.010 0.000 1.439 315 H HN 1.074 nan 8.280 nan 0.000 0.618 316 G N 0.688 109.436 108.800 -0.087 0.000 2.147 316 G HA2 -0.261 3.701 3.960 0.004 0.000 0.244 316 G HA3 -0.261 3.701 3.960 0.004 0.000 0.244 316 G C -0.226 174.458 174.900 -0.360 0.000 1.005 316 G CA 0.198 45.222 45.100 -0.128 0.000 0.713 316 G HN 0.466 nan 8.290 nan 0.000 0.515 317 V N 1.133 120.671 119.914 -0.626 0.000 2.313 317 V HA 0.622 4.744 4.120 0.004 0.000 0.278 317 V C -0.402 175.363 176.094 -0.549 0.000 1.017 317 V CA -0.786 61.284 62.300 -0.383 0.000 0.823 317 V CB 0.521 32.244 31.823 -0.167 0.000 1.010 317 V HN 0.285 nan 8.190 nan 0.000 0.443 318 Y N 3.136 123.489 120.300 0.088 0.000 2.468 318 Y HA 0.440 4.993 4.550 0.004 0.000 0.342 318 Y C -0.210 175.760 175.900 0.117 0.000 1.021 318 Y CA -1.340 56.831 58.100 0.118 0.000 1.079 318 Y CB 1.435 39.943 38.460 0.081 0.000 1.226 318 Y HN 0.632 nan 8.280 nan 0.000 0.460 319 Y N 3.438 123.865 120.300 0.213 0.000 2.531 319 Y HA 0.113 4.665 4.550 0.003 0.000 0.347 319 Y C 0.065 175.993 175.900 0.047 0.000 1.024 319 Y CA -0.340 57.800 58.100 0.068 0.000 1.306 319 Y CB 0.251 38.789 38.460 0.130 0.000 1.149 319 Y HN 0.603 nan 8.280 nan 0.000 0.527 320 D N 8.379 128.417 120.400 -0.603 0.000 2.317 320 D HA 0.138 4.780 4.640 0.004 0.000 0.252 320 D C -2.115 173.598 176.300 -0.979 0.000 1.174 320 D CA -1.809 51.871 54.000 -0.532 0.000 0.866 320 D CB 2.068 42.692 40.800 -0.294 0.000 1.127 320 D HN 0.422 nan 8.370 nan 0.000 0.467 321 P HA -0.016 nan 4.420 nan 0.000 0.245 321 P C 0.716 177.894 177.300 -0.202 0.000 1.212 321 P CA 0.463 63.335 63.100 -0.380 0.000 0.774 321 P CB 0.245 31.951 31.700 0.011 0.000 0.999 322 S N -2.602 112.970 115.700 -0.213 0.000 2.568 322 S HA 0.238 4.710 4.470 0.004 0.000 0.232 322 S C 0.579 175.101 174.600 -0.130 0.000 0.975 322 S CA -0.307 57.820 58.200 -0.121 0.000 0.949 322 S CB -0.290 62.861 63.200 -0.082 0.000 0.829 322 S HN -0.199 nan 8.310 nan 0.000 0.479 323 K N 1.495 121.778 120.400 -0.195 0.000 2.328 323 K HA 0.499 4.821 4.320 0.004 0.000 0.246 323 K C -1.198 175.297 176.600 -0.174 0.000 0.955 323 K CA -0.719 55.468 56.287 -0.166 0.000 0.817 323 K CB 0.887 33.280 32.500 -0.177 0.000 1.208 323 K HN 0.068 nan 8.250 nan 0.000 0.432 324 D N 0.988 121.300 120.400 -0.146 0.000 2.399 324 D HA 0.081 4.723 4.640 0.004 0.000 0.241 324 D C -0.374 175.787 176.300 -0.231 0.000 1.133 324 D CA -0.170 53.735 54.000 -0.158 0.000 0.890 324 D CB 0.577 41.293 40.800 -0.140 0.000 1.201 324 D HN 0.104 nan 8.370 nan 0.000 0.432 325 L N 3.119 124.191 121.223 -0.252 0.000 2.264 325 L HA 0.388 4.730 4.340 0.004 0.000 0.289 325 L C -0.553 176.062 176.870 -0.424 0.000 1.044 325 L CA -0.166 54.461 54.840 -0.355 0.000 0.807 325 L CB 0.619 42.472 42.059 -0.342 0.000 1.192 325 L HN 0.272 nan 8.230 nan 0.000 0.425 326 I N 4.167 124.385 120.570 -0.587 0.000 2.493 326 I HA 0.708 4.880 4.170 0.004 0.000 0.298 326 I C -0.161 175.573 176.117 -0.640 0.000 0.998 326 I CA -0.714 60.188 61.300 -0.663 0.000 1.137 326 I CB 1.849 39.323 38.000 -0.876 0.000 1.310 326 I HN 0.672 nan 8.210 nan 0.000 0.445 327 A N 5.327 127.824 122.820 -0.538 0.000 2.353 327 A HA 0.630 4.952 4.320 0.004 0.000 0.299 327 A C -0.847 176.614 177.584 -0.204 0.000 1.089 327 A CA -0.562 51.221 52.037 -0.425 0.000 0.736 327 A CB 0.966 19.456 19.000 -0.851 0.000 1.195 327 A HN 0.754 nan 8.150 nan 0.000 0.447 328 E N 1.876 122.092 120.200 0.026 0.000 2.183 328 E HA 0.598 4.951 4.350 0.004 0.000 0.271 328 E C -1.109 175.567 176.600 0.126 0.000 0.919 328 E CA -0.445 56.009 56.400 0.090 0.000 0.781 328 E CB 2.265 32.045 29.700 0.132 0.000 1.140 328 E HN 0.625 nan 8.360 nan 0.000 0.402 329 I N 2.438 123.098 120.570 0.150 0.000 2.474 329 I HA 0.228 4.400 4.170 0.004 0.000 0.294 329 I C -0.659 175.598 176.117 0.233 0.000 1.005 329 I CA -0.915 60.516 61.300 0.218 0.000 1.113 329 I CB 1.798 39.925 38.000 0.213 0.000 1.289 329 I HN 0.341 nan 8.210 nan 0.000 0.436 330 Q N 4.668 124.614 119.800 0.243 0.000 2.337 330 Q HA 0.387 4.729 4.340 0.004 0.000 0.266 330 Q C -0.682 175.431 176.000 0.188 0.000 1.023 330 Q CA -0.752 55.155 55.803 0.175 0.000 0.829 330 Q CB 2.369 31.144 28.738 0.062 0.000 1.306 330 Q HN 0.333 nan 8.270 nan 0.000 0.449 331 K N 1.971 122.358 120.400 -0.023 0.000 2.276 331 K HA 0.116 4.438 4.320 0.004 0.000 0.285 331 K C -0.076 176.254 176.600 -0.450 0.000 1.062 331 K CA -0.058 55.831 56.287 -0.664 0.000 0.918 331 K CB 0.671 32.761 32.500 -0.684 0.000 1.055 331 K HN 0.587 nan 8.250 nan 0.000 0.477 332 Q N 2.498 121.994 119.800 -0.508 0.000 2.282 332 Q HA 0.145 4.487 4.340 0.004 0.000 0.206 332 Q C 0.520 176.350 176.000 -0.283 0.000 0.878 332 Q CA 0.376 56.009 55.803 -0.283 0.000 0.944 332 Q CB 1.078 29.715 28.738 -0.167 0.000 1.100 332 Q HN 1.005 nan 8.270 nan 0.000 0.509 333 G N 1.503 110.062 108.800 -0.403 0.000 2.758 333 G HA2 -0.239 3.723 3.960 0.004 0.000 0.686 333 G HA3 -0.239 3.723 3.960 0.004 0.000 0.686 333 G C -0.125 174.648 174.900 -0.211 0.000 1.389 333 G CA -0.234 44.701 45.100 -0.275 0.000 0.845 333 G HN 0.107 nan 8.290 nan 0.000 0.572 334 Q N -1.810 117.908 119.800 -0.136 0.000 2.406 334 Q HA -0.237 4.105 4.340 0.004 0.000 0.236 334 Q C 1.829 177.796 176.000 -0.055 0.000 0.799 334 Q CA 3.213 58.967 55.803 -0.081 0.000 1.286 334 Q CB -1.849 26.846 28.738 -0.071 0.000 1.615 334 Q HN 2.996 nan 8.270 nan 0.000 0.621 335 G N -0.303 108.457 108.800 -0.067 0.000 2.131 335 G HA2 -0.273 3.689 3.960 0.004 0.000 0.223 335 G HA3 -0.273 3.689 3.960 0.004 0.000 0.223 335 G C -0.160 174.790 174.900 0.083 0.000 0.990 335 G CA 0.387 45.524 45.100 0.061 0.000 0.671 335 G HN 0.319 nan 8.290 nan 0.000 0.521 336 Q N -1.216 118.512 119.800 -0.119 0.000 2.337 336 Q HA 0.676 5.018 4.340 0.004 0.000 0.266 336 Q C -0.937 174.913 176.000 -0.250 0.000 1.023 336 Q CA -0.771 55.009 55.803 -0.039 0.000 0.829 336 Q CB 1.606 30.316 28.738 -0.048 0.000 1.306 336 Q HN 0.348 nan 8.270 nan 0.000 0.449 337 W N 0.757 122.141 121.300 0.140 0.000 2.936 337 W HA 0.515 5.177 4.660 0.003 0.000 0.338 337 W C -0.454 176.146 176.519 0.134 0.000 1.121 337 W CA -0.655 56.776 57.345 0.142 0.000 1.209 337 W CB 1.909 31.482 29.460 0.189 0.000 1.420 337 W HN 0.475 nan 8.180 nan 0.000 0.516 338 T N -0.063 114.660 114.554 0.281 0.000 2.829 338 T HA 0.778 5.130 4.350 0.004 0.000 0.280 338 T C -1.106 173.661 174.700 0.111 0.000 0.999 338 T CA -0.631 61.531 62.100 0.104 0.000 0.983 338 T CB 1.280 70.135 68.868 -0.021 0.000 0.968 338 T HN 0.464 nan 8.240 nan 0.000 0.446 339 Y N 0.393 120.674 120.300 -0.033 0.000 2.609 339 Y HA 0.843 5.395 4.550 0.003 0.000 0.342 339 Y C -1.360 174.481 175.900 -0.098 0.000 1.058 339 Y CA -1.440 56.628 58.100 -0.054 0.000 1.055 339 Y CB 1.659 40.129 38.460 0.017 0.000 1.292 339 Y HN 0.624 nan 8.280 nan 0.000 0.476 340 Q N 1.882 121.802 119.800 0.200 0.000 2.340 340 Q HA 0.612 4.954 4.340 0.004 0.000 0.276 340 Q C -1.701 174.468 176.000 0.283 0.000 1.048 340 Q CA -0.553 55.345 55.803 0.157 0.000 0.832 340 Q CB 3.239 31.998 28.738 0.035 0.000 1.373 340 Q HN 0.756 nan 8.270 nan 0.000 0.409 341 I N 3.151 123.878 120.570 0.261 0.000 2.389 341 I HA 0.618 4.790 4.170 0.004 0.000 0.288 341 I C -1.100 175.098 176.117 0.135 0.000 0.999 341 I CA -0.985 60.377 61.300 0.104 0.000 1.129 341 I CB 0.631 38.690 38.000 0.099 0.000 1.288 341 I HN 0.681 nan 8.210 nan 0.000 0.444 342 Y N 2.939 123.174 120.300 -0.107 0.000 2.638 342 Y HA 0.469 5.021 4.550 0.003 0.000 0.335 342 Y C -0.294 175.528 175.900 -0.131 0.000 1.155 342 Y CA -0.915 57.127 58.100 -0.097 0.000 1.046 342 Y CB 1.221 39.648 38.460 -0.055 0.000 1.303 342 Y HN 0.428 nan 8.280 nan 0.000 0.460 343 Q N 0.159 119.904 119.800 -0.092 0.000 2.391 343 Q HA 0.213 4.555 4.340 0.004 0.000 0.243 343 Q C -0.551 175.462 176.000 0.021 0.000 0.874 343 Q CA 0.182 55.886 55.803 -0.165 0.000 0.950 343 Q CB 1.521 30.158 28.738 -0.169 0.000 1.103 343 Q HN 0.709 nan 8.270 nan 0.000 0.544 344 E N 1.481 121.803 120.200 0.204 0.000 2.224 344 E HA 0.287 4.639 4.350 0.004 0.000 0.265 344 E C -2.667 174.101 176.600 0.280 0.000 0.878 344 E CA -2.698 53.826 56.400 0.206 0.000 0.759 344 E CB 1.753 31.512 29.700 0.098 0.000 1.164 344 E HN -0.197 nan 8.360 nan 0.000 0.414 345 P HA -0.120 nan 4.420 nan 0.000 0.263 345 P C -0.449 176.881 177.300 0.049 0.000 1.162 345 P CA 0.860 63.943 63.100 -0.028 0.000 0.758 345 P CB 0.029 31.819 31.700 0.150 0.000 0.773 346 F N -0.095 119.680 119.950 -0.290 0.000 2.691 346 F HA -0.295 4.234 4.527 0.004 0.000 0.487 346 F C 0.974 176.668 175.800 -0.177 0.000 0.547 346 F CA 1.339 59.209 58.000 -0.218 0.000 0.988 346 F CB -1.407 37.464 39.000 -0.215 0.000 1.675 346 F HN 0.367 nan 8.300 nan 0.000 0.269 347 K N 1.814 122.227 120.400 0.022 0.000 2.765 347 K HA 0.194 4.517 4.320 0.004 0.000 0.246 347 K C -0.212 176.435 176.600 0.077 0.000 1.254 347 K CA -0.349 55.956 56.287 0.030 0.000 1.219 347 K CB -0.187 32.342 32.500 0.049 0.000 1.747 347 K HN 0.108 nan 8.250 nan 0.000 0.372 348 N N 1.688 120.423 118.700 0.057 0.000 2.483 348 N HA 0.014 4.756 4.740 0.004 0.000 0.264 348 N C 1.055 176.644 175.510 0.132 0.000 1.197 348 N CA 0.100 53.230 53.050 0.132 0.000 0.927 348 N CB 0.861 39.415 38.487 0.113 0.000 1.065 348 N HN 0.298 nan 8.380 nan 0.000 0.461 349 L N 1.010 122.337 121.223 0.174 0.000 2.375 349 L HA 0.158 4.500 4.340 0.004 0.000 0.215 349 L C 0.804 177.848 176.870 0.290 0.000 1.108 349 L CA 0.558 55.536 54.840 0.229 0.000 0.830 349 L CB 0.067 42.275 42.059 0.249 0.000 0.959 349 L HN 0.528 nan 8.230 nan 0.000 0.457 350 K N -0.356 120.198 120.400 0.256 0.000 2.610 350 K HA 0.337 4.659 4.320 0.004 0.000 0.278 350 K C -1.408 175.283 176.600 0.151 0.000 0.964 350 K CA -0.476 55.951 56.287 0.234 0.000 0.859 350 K CB 1.857 34.562 32.500 0.341 0.000 1.434 350 K HN -0.095 nan 8.250 nan 0.000 0.410 351 T N -0.428 114.141 114.554 0.025 0.000 2.956 351 T HA 0.819 5.171 4.350 0.004 0.000 0.312 351 T C -0.229 174.222 174.700 -0.414 0.000 1.151 351 T CA -0.371 61.618 62.100 -0.184 0.000 1.024 351 T CB 1.813 70.660 68.868 -0.034 0.000 1.140 351 T HN 0.748 nan 8.240 nan 0.000 0.473 352 G N 1.187 109.390 108.800 -0.995 0.000 2.947 352 G HA2 0.850 4.812 3.960 0.004 0.000 0.293 352 G HA3 0.850 4.812 3.960 0.004 0.000 0.293 352 G C -1.887 172.718 174.900 -0.492 0.000 1.243 352 G CA -1.251 43.375 45.100 -0.789 0.000 0.802 352 G HN 1.001 nan 8.290 nan 0.000 0.560 353 K N -1.604 118.724 120.400 -0.121 0.000 2.556 353 K HA 0.648 4.970 4.320 0.004 0.000 0.274 353 K C -2.248 174.528 176.600 0.293 0.000 0.966 353 K CA -1.023 55.329 56.287 0.109 0.000 0.865 353 K CB 2.728 35.266 32.500 0.062 0.000 1.444 353 K HN 0.624 nan 8.250 nan 0.000 0.433 354 Y N 0.481 120.913 120.300 0.220 0.000 2.433 354 Y HA 0.629 5.181 4.550 0.003 0.000 0.337 354 Y C -1.999 174.039 175.900 0.230 0.000 1.026 354 Y CA -0.397 57.822 58.100 0.199 0.000 1.037 354 Y CB 2.314 40.885 38.460 0.186 0.000 1.245 354 Y HN 0.966 nan 8.280 nan 0.000 0.443 355 A N 6.632 129.184 122.820 -0.447 0.000 2.422 355 A HA 0.680 5.002 4.320 0.004 0.000 0.302 355 A C -0.729 176.636 177.584 -0.364 0.000 1.041 355 A CA -0.981 50.929 52.037 -0.212 0.000 0.708 355 A CB 1.165 20.110 19.000 -0.093 0.000 1.257 355 A HN 1.021 nan 8.150 nan 0.000 0.414 363 N N -1.636 117.032 118.700 -0.054 0.000 3.348 363 N HA 0.389 5.131 4.740 0.004 0.000 0.233 363 N C -0.345 175.176 175.510 0.019 0.000 1.440 363 N CA -0.652 52.379 53.050 -0.033 0.000 0.887 363 N CB 0.203 38.635 38.487 -0.090 0.000 1.410 363 N HN 0.420 nan 8.380 nan 0.000 0.502 364 D N -0.034 120.429 120.400 0.105 0.000 2.160 364 D HA -0.165 4.477 4.640 0.004 0.000 0.189 364 D C 1.685 178.066 176.300 0.136 0.000 1.003 364 D CA 1.764 55.932 54.000 0.280 0.000 0.846 364 D CB -0.321 40.644 40.800 0.276 0.000 0.949 364 D HN 0.354 nan 8.370 nan 0.000 0.446 365 V N 0.850 120.777 119.914 0.022 0.000 2.287 365 V HA -0.264 3.858 4.120 0.004 0.000 0.248 365 V C 2.472 178.394 176.094 -0.287 0.000 1.053 365 V CA 1.904 64.190 62.300 -0.024 0.000 1.027 365 V CB -0.463 31.404 31.823 0.073 0.000 0.646 365 V HN 0.238 nan 8.190 nan 0.000 0.447 366 K N -0.272 119.709 120.400 -0.699 0.000 2.009 366 K HA -0.271 4.051 4.320 0.004 0.000 0.210 366 K C 2.261 178.589 176.600 -0.454 0.000 1.049 366 K CA 2.131 57.743 56.287 -1.124 0.000 0.929 366 K CB -0.204 31.572 32.500 -1.208 0.000 0.714 366 K HN 0.574 nan 8.250 nan 0.000 0.440 367 Q N 0.452 120.099 119.800 -0.255 0.000 2.061 367 Q HA -0.199 4.143 4.340 0.004 0.000 0.204 367 Q C 2.212 177.883 176.000 -0.547 0.000 0.984 367 Q CA 1.473 57.178 55.803 -0.163 0.000 0.846 367 Q CB -0.240 28.605 28.738 0.178 0.000 0.902 367 Q HN 0.241 nan 8.270 nan 0.000 0.421 368 L N 1.064 121.911 121.223 -0.627 0.000 2.012 368 L HA -0.211 4.131 4.340 0.004 0.000 0.210 368 L C 2.573 179.268 176.870 -0.292 0.000 1.073 368 L CA 2.566 56.971 54.840 -0.725 0.000 0.748 368 L CB -1.041 40.788 42.059 -0.384 0.000 0.891 368 L HN 0.431 nan 8.230 nan 0.000 0.431 369 T N -3.816 110.712 114.554 -0.043 0.000 2.821 369 T HA -0.160 4.193 4.350 0.004 0.000 0.267 369 T C 1.671 176.311 174.700 -0.100 0.000 1.046 369 T CA 1.286 63.494 62.100 0.181 0.000 1.139 369 T CB -0.540 68.495 68.868 0.278 0.000 0.871 369 T HN 0.524 nan 8.240 nan 0.000 0.454 370 E N 1.522 121.559 120.200 -0.272 0.000 2.085 370 E HA -0.039 4.313 4.350 0.004 0.000 0.194 370 E C 2.669 178.871 176.600 -0.663 0.000 0.994 370 E CA 1.091 57.264 56.400 -0.378 0.000 0.801 370 E CB -0.421 29.135 29.700 -0.241 0.000 0.743 370 E HN 0.709 nan 8.360 nan 0.000 0.453 371 A N 1.176 123.423 122.820 -0.954 0.000 1.841 371 A HA -0.185 4.137 4.320 0.004 0.000 0.216 371 A C 2.577 179.861 177.584 -0.502 0.000 1.199 371 A CA 1.640 53.076 52.037 -1.002 0.000 0.621 371 A CB -1.020 17.440 19.000 -0.899 0.000 0.835 371 A HN 0.126 nan 8.150 nan 0.000 0.445 372 V N 0.309 120.015 119.914 -0.347 0.000 2.313 372 V HA -0.408 3.714 4.120 0.004 0.000 0.253 372 V C 2.622 178.647 176.094 -0.115 0.000 1.070 372 V CA 2.552 64.683 62.300 -0.282 0.000 1.057 372 V CB -1.198 30.442 31.823 -0.305 0.000 0.653 372 V HN 0.695 nan 8.190 nan 0.000 0.450 373 Q N -0.400 119.286 119.800 -0.189 0.000 2.172 373 Q HA -0.163 4.179 4.340 0.004 0.000 0.200 373 Q C 2.381 178.290 176.000 -0.151 0.000 0.964 373 Q CA 1.267 57.009 55.803 -0.102 0.000 0.855 373 Q CB -0.224 28.238 28.738 -0.459 0.000 0.918 373 Q HN 0.645 nan 8.270 nan 0.000 0.444 374 K N 1.497 121.696 120.400 -0.335 0.000 2.001 374 K HA -0.147 4.175 4.320 0.004 0.000 0.208 374 K C 1.944 178.358 176.600 -0.309 0.000 1.048 374 K CA 1.201 57.277 56.287 -0.352 0.000 0.932 374 K CB -0.100 32.216 32.500 -0.306 0.000 0.715 374 K HN 0.155 nan 8.250 nan 0.000 0.437 375 I N 1.188 121.568 120.570 -0.317 0.000 2.335 375 I HA -0.251 3.921 4.170 0.004 0.000 0.251 375 I C 2.132 178.153 176.117 -0.160 0.000 1.129 375 I CA 1.274 62.361 61.300 -0.356 0.000 1.402 375 I CB -0.337 37.389 38.000 -0.457 0.000 1.069 375 I HN 0.290 nan 8.210 nan 0.000 0.424 376 T N -0.246 114.295 114.554 -0.021 0.000 2.668 376 T HA -0.157 4.195 4.350 0.004 0.000 0.258 376 T C 1.939 176.503 174.700 -0.226 0.000 1.051 376 T CA 1.988 64.009 62.100 -0.133 0.000 1.155 376 T CB -0.462 68.194 68.868 -0.354 0.000 0.864 376 T HN 0.285 nan 8.240 nan 0.000 0.413 377 T N 2.259 116.772 114.554 -0.069 0.000 2.718 377 T HA -0.209 4.143 4.350 0.004 0.000 0.266 377 T C 1.892 176.579 174.700 -0.023 0.000 1.033 377 T CA 1.722 63.881 62.100 0.099 0.000 1.151 377 T CB -0.393 68.601 68.868 0.210 0.000 0.853 377 T HN 0.545 nan 8.240 nan 0.000 0.466 378 E N 0.391 120.478 120.200 -0.188 0.000 2.028 378 E HA -0.048 4.304 4.350 0.004 0.000 0.190 378 E C 2.702 179.235 176.600 -0.112 0.000 0.984 378 E CA 1.107 57.360 56.400 -0.245 0.000 0.800 378 E CB -0.196 29.119 29.700 -0.642 0.000 0.758 378 E HN 0.322 nan 8.360 nan 0.000 0.448 379 S N 1.210 116.882 115.700 -0.047 0.000 2.372 379 S HA -0.224 4.248 4.470 0.004 0.000 0.227 379 S C 2.056 176.668 174.600 0.019 0.000 1.044 379 S CA 1.192 59.511 58.200 0.199 0.000 1.050 379 S CB -0.344 62.926 63.200 0.117 0.000 0.901 379 S HN 0.196 nan 8.310 nan 0.000 0.447 380 I N 0.814 121.267 120.570 -0.194 0.000 2.090 380 I HA -0.172 4.001 4.170 0.004 0.000 0.236 380 I C 2.253 178.255 176.117 -0.191 0.000 1.064 380 I CA 1.093 62.189 61.300 -0.340 0.000 1.324 380 I CB -0.642 36.959 38.000 -0.665 0.000 1.044 380 I HN 0.141 nan 8.210 nan 0.000 0.399 381 V N 1.244 121.048 119.914 -0.183 0.000 2.380 381 V HA -0.306 3.817 4.120 0.004 0.000 0.251 381 V C 2.189 178.271 176.094 -0.019 0.000 1.063 381 V CA 2.045 64.296 62.300 -0.082 0.000 1.055 381 V CB -0.455 31.423 31.823 0.092 0.000 0.657 381 V HN 0.347 nan 8.190 nan 0.000 0.455 382 I N -2.106 118.337 120.570 -0.211 0.000 2.339 382 I HA -0.107 4.065 4.170 0.004 0.000 0.245 382 I C 1.856 177.536 176.117 -0.729 0.000 1.096 382 I CA 1.311 62.273 61.300 -0.563 0.000 1.408 382 I CB -0.188 37.071 38.000 -1.237 0.000 1.092 382 I HN 0.361 nan 8.210 nan 0.000 0.423 383 W N 0.512 121.504 121.300 -0.514 0.000 2.870 383 W HA 0.395 5.057 4.660 0.003 0.000 0.358 383 W C 1.179 177.170 176.519 -0.881 0.000 1.043 383 W CA 0.249 57.104 57.345 -0.817 0.000 1.692 383 W CB -0.245 28.710 29.460 -0.842 0.000 1.100 383 W HN 0.273 nan 8.180 nan 0.000 0.557 384 G N 2.833 111.240 108.800 -0.655 0.000 2.341 384 G HA2 -0.333 3.629 3.960 0.004 0.000 0.292 384 G HA3 -0.333 3.629 3.960 0.004 0.000 0.292 384 G C 0.075 175.117 174.900 0.236 0.000 1.021 384 G CA 1.218 46.283 45.100 -0.058 0.000 0.905 384 G HN 0.280 nan 8.290 nan 0.000 0.508 385 K N -0.275 120.180 120.400 0.091 0.000 2.523 385 K HA 0.601 4.923 4.320 0.004 0.000 0.257 385 K C 0.206 176.808 176.600 0.003 0.000 0.932 385 K CA -0.163 56.218 56.287 0.158 0.000 0.812 385 K CB 1.385 33.964 32.500 0.130 0.000 1.326 385 K HN 0.304 nan 8.250 nan 0.000 0.433 386 T N 1.030 115.588 114.554 0.007 0.000 2.882 386 T HA 0.530 4.882 4.350 0.004 0.000 0.287 386 T C -2.176 172.470 174.700 -0.091 0.000 0.992 386 T CA -1.403 60.639 62.100 -0.096 0.000 1.076 386 T CB 1.247 70.064 68.868 -0.085 0.000 0.961 386 T HN 0.402 nan 8.240 nan 0.000 0.490 387 P HA 0.400 nan 4.420 nan 0.000 0.280 387 P C -1.131 176.007 177.300 -0.271 0.000 1.272 387 P CA -0.927 61.993 63.100 -0.301 0.000 0.819 387 P CB 1.014 32.419 31.700 -0.491 0.000 1.122 388 K N 1.236 121.453 120.400 -0.305 0.000 2.263 388 K HA 0.403 4.725 4.320 0.004 0.000 0.272 388 K C -0.396 176.062 176.600 -0.238 0.000 1.033 388 K CA -0.371 55.818 56.287 -0.163 0.000 0.884 388 K CB 0.412 32.824 32.500 -0.146 0.000 1.107 388 K HN 0.314 nan 8.250 nan 0.000 0.460 389 F N 1.786 121.661 119.950 -0.126 0.000 2.371 389 F HA 0.277 4.806 4.527 0.004 0.000 0.329 389 F C 0.714 176.410 175.800 -0.174 0.000 1.107 389 F CA -0.507 57.412 58.000 -0.135 0.000 1.137 389 F CB 0.831 39.755 39.000 -0.126 0.000 1.214 389 F HN 0.146 nan 8.300 nan 0.000 0.536 390 K N 3.651 124.076 120.400 0.042 0.000 2.449 390 K HA 0.477 4.800 4.320 0.004 0.000 0.257 390 K C -1.269 175.310 176.600 -0.036 0.000 0.989 390 K CA -0.367 55.898 56.287 -0.035 0.000 0.916 390 K CB 1.264 33.767 32.500 0.006 0.000 1.136 390 K HN 0.456 nan 8.250 nan 0.000 0.439 391 L N 4.682 125.801 121.223 -0.172 0.000 2.307 391 L HA 0.392 4.734 4.340 0.004 0.000 0.282 391 L C -1.934 174.939 176.870 0.006 0.000 1.051 391 L CA -2.071 52.668 54.840 -0.169 0.000 0.804 391 L CB 1.211 42.961 42.059 -0.515 0.000 1.197 391 L HN 0.359 nan 8.230 nan 0.000 0.431 392 P HA 0.324 nan 4.420 nan 0.000 0.225 392 P C -0.672 176.722 177.300 0.157 0.000 1.830 392 P CA 0.154 63.335 63.100 0.135 0.000 1.051 392 P CB 0.770 32.581 31.700 0.184 0.000 1.929 393 I N -0.381 120.274 120.570 0.142 0.000 2.984 393 I HA 0.241 4.413 4.170 0.004 0.000 0.303 393 I C -1.259 174.875 176.117 0.029 0.000 1.381 393 I CA -1.093 60.282 61.300 0.126 0.000 0.988 393 I CB 2.977 41.083 38.000 0.177 0.000 1.307 393 I HN -0.090 nan 8.210 nan 0.000 0.460 394 Q N 4.530 124.323 119.800 -0.011 0.000 2.296 394 Q HA 0.135 4.477 4.340 0.004 0.000 0.262 394 Q C 0.802 176.603 176.000 -0.332 0.000 0.981 394 Q CA 0.088 55.827 55.803 -0.106 0.000 0.905 394 Q CB 1.532 30.262 28.738 -0.014 0.000 1.186 394 Q HN 0.558 nan 8.270 nan 0.000 0.399 395 K N 2.873 122.889 120.400 -0.640 0.000 2.015 395 K HA -0.305 4.017 4.320 0.004 0.000 0.216 395 K C 1.051 177.367 176.600 -0.474 0.000 1.052 395 K CA 2.309 57.953 56.287 -1.071 0.000 0.937 395 K CB 0.213 32.243 32.500 -0.784 0.000 0.719 395 K HN 0.594 nan 8.250 nan 0.000 0.446 396 E N -0.078 120.028 120.200 -0.157 0.000 2.130 396 E HA -0.173 4.179 4.350 0.004 0.000 0.196 396 E C 1.948 178.561 176.600 0.022 0.000 0.998 396 E CA 1.948 58.381 56.400 0.056 0.000 0.806 396 E CB -0.459 29.340 29.700 0.164 0.000 0.738 396 E HN 0.382 nan 8.360 nan 0.000 0.459 397 T N 0.248 114.818 114.554 0.026 0.000 2.639 397 T HA -0.175 4.177 4.350 0.004 0.000 0.261 397 T C 1.314 176.097 174.700 0.139 0.000 1.053 397 T CA 1.190 63.379 62.100 0.148 0.000 1.158 397 T CB -0.582 68.396 68.868 0.184 0.000 0.863 397 T HN 0.401 nan 8.240 nan 0.000 0.413 398 W N 2.362 123.581 121.300 -0.134 0.000 2.302 398 W HA -0.199 4.462 4.660 0.003 0.000 0.320 398 W C 1.936 178.381 176.519 -0.124 0.000 1.241 398 W CA 1.586 58.847 57.345 -0.140 0.000 1.264 398 W CB -0.304 28.971 29.460 -0.309 0.000 1.154 398 W HN 0.260 nan 8.180 nan 0.000 0.483 399 E N -0.335 119.741 120.200 -0.207 0.000 2.219 399 E HA -0.179 4.174 4.350 0.004 0.000 0.198 399 E C 1.992 178.273 176.600 -0.532 0.000 0.998 399 E CA 2.012 58.081 56.400 -0.552 0.000 0.818 399 E CB -0.664 28.116 29.700 -1.533 0.000 0.741 399 E HN 0.306 nan 8.360 nan 0.000 0.477 400 T N -1.084 113.274 114.554 -0.328 0.000 2.894 400 T HA -0.068 4.284 4.350 0.004 0.000 0.258 400 T C 1.159 175.444 174.700 -0.692 0.000 1.043 400 T CA 0.863 62.708 62.100 -0.426 0.000 1.141 400 T CB -0.132 68.469 68.868 -0.445 0.000 0.873 400 T HN 0.313 nan 8.240 nan 0.000 0.449 401 W N 0.536 121.752 121.300 -0.140 0.000 2.975 401 W HA 0.285 4.947 4.660 0.003 0.000 0.316 401 W C 1.958 178.329 176.519 -0.248 0.000 1.131 401 W CA -1.258 55.998 57.345 -0.150 0.000 1.624 401 W CB -0.204 29.289 29.460 0.056 0.000 1.038 401 W HN 0.300 nan 8.180 nan 0.000 0.571 402 W N 1.616 122.625 121.300 -0.484 0.000 2.321 402 W HA -0.239 4.423 4.660 0.003 0.000 0.306 402 W C 1.493 177.860 176.519 -0.253 0.000 1.217 402 W CA 2.287 59.222 57.345 -0.685 0.000 1.257 402 W CB -1.932 26.547 29.460 -1.635 0.000 1.145 402 W HN -0.014 nan 8.180 nan 0.000 0.509 403 T N -1.375 112.523 114.554 -1.092 0.000 3.163 403 T HA -0.057 4.295 4.350 0.004 0.000 0.260 403 T C 1.313 175.779 174.700 -0.391 0.000 1.156 403 T CA 1.085 62.629 62.100 -0.926 0.000 1.072 403 T CB -0.202 68.004 68.868 -1.102 0.000 0.937 403 T HN 0.096 nan 8.240 nan 0.000 0.528 404 E N 0.489 120.456 120.200 -0.388 0.000 2.318 404 E HA 0.079 4.431 4.350 0.004 0.000 0.193 404 E C 0.530 176.801 176.600 -0.549 0.000 0.998 404 E CA 0.723 56.823 56.400 -0.500 0.000 0.859 404 E CB 0.058 29.324 29.700 -0.722 0.000 0.812 404 E HN 0.827 nan 8.360 nan 0.000 0.492 405 Y N -2.093 118.234 120.300 0.045 0.000 2.500 405 Y HA 0.173 4.725 4.550 0.003 0.000 0.246 405 Y C 0.874 176.844 175.900 0.116 0.000 1.146 405 Y CA -0.903 57.231 58.100 0.058 0.000 1.230 405 Y CB 0.248 38.733 38.460 0.043 0.000 1.214 405 Y HN -0.017 nan 8.280 nan 0.000 0.526 406 W N 3.660 125.006 121.300 0.076 0.000 2.216 406 W HA 0.125 4.787 4.660 0.003 0.000 0.326 406 W C 0.118 176.667 176.519 0.051 0.000 1.319 406 W CA 0.747 58.163 57.345 0.119 0.000 1.213 406 W CB 0.984 30.544 29.460 0.167 0.000 1.171 406 W HN 0.288 nan 8.180 nan 0.000 0.557 407 Q N 3.096 122.742 119.800 -0.257 0.000 2.143 407 Q HA 0.170 4.513 4.340 0.004 0.000 0.242 407 Q C 0.663 176.383 176.000 -0.467 0.000 0.790 407 Q CA -0.218 55.460 55.803 -0.209 0.000 0.954 407 Q CB 1.138 29.815 28.738 -0.101 0.000 1.155 407 Q HN 0.434 nan 8.270 nan 0.000 0.474 408 A N 1.097 123.478 122.820 -0.732 0.000 2.366 408 A HA 0.174 4.496 4.320 0.004 0.000 0.250 408 A C 1.207 178.518 177.584 -0.455 0.000 1.099 408 A CA 0.694 52.164 52.037 -0.944 0.000 0.794 408 A CB 0.191 18.097 19.000 -1.823 0.000 1.056 408 A HN 0.277 nan 8.150 nan 0.000 0.499 409 T N -2.686 111.524 114.554 -0.573 0.000 3.040 409 T HA 0.184 4.536 4.350 0.004 0.000 0.250 409 T C 0.433 175.199 174.700 0.109 0.000 1.058 409 T CA -0.024 61.990 62.100 -0.143 0.000 0.988 409 T CB -0.237 68.555 68.868 -0.127 0.000 0.993 409 T HN 0.685 nan 8.240 nan 0.000 0.519 410 W N 0.705 122.228 121.300 0.372 0.000 2.594 410 W HA 0.778 5.440 4.660 0.003 0.000 0.365 410 W C -0.972 175.801 176.519 0.424 0.000 1.196 410 W CA -1.762 55.802 57.345 0.365 0.000 1.258 410 W CB 0.642 30.328 29.460 0.377 0.000 1.405 410 W HN -0.103 nan 8.180 nan 0.000 0.640 411 I N 2.629 123.576 120.570 0.628 0.000 2.534 411 I HA 0.187 4.359 4.170 0.004 0.000 0.286 411 I C -2.088 174.040 176.117 0.018 0.000 1.094 411 I CA -2.107 59.325 61.300 0.220 0.000 1.055 411 I CB 2.268 40.152 38.000 -0.194 0.000 1.225 411 I HN -0.026 nan 8.210 nan 0.000 0.435 412 P HA 0.254 nan 4.420 nan 0.000 0.277 412 P C -0.734 176.323 177.300 -0.405 0.000 1.271 412 P CA -0.344 62.717 63.100 -0.065 0.000 0.795 412 P CB 1.113 32.946 31.700 0.222 0.000 1.101 413 E N -0.212 119.863 120.200 -0.208 0.000 2.301 413 E HA 0.430 4.782 4.350 0.004 0.000 0.275 413 E C -1.150 175.351 176.600 -0.166 0.000 1.030 413 E CA -0.040 56.181 56.400 -0.297 0.000 0.852 413 E CB 0.334 29.952 29.700 -0.137 0.000 1.060 413 E HN 0.356 nan 8.360 nan 0.000 0.401 414 W N 2.459 123.619 121.300 -0.233 0.000 3.274 414 W HA 0.473 5.136 4.660 0.005 0.000 0.327 414 W C -1.342 174.805 176.519 -0.621 0.000 1.172 414 W CA -1.202 55.897 57.345 -0.410 0.000 1.217 414 W CB -0.377 28.689 29.460 -0.657 0.000 1.376 414 W HN 0.517 nan 8.180 nan 0.000 0.507 415 E N 1.354 121.352 120.200 -0.336 0.000 2.299 415 E HA 0.775 5.127 4.350 0.004 0.000 0.265 415 E C -1.687 174.507 176.600 -0.678 0.000 0.911 415 E CA -1.059 55.071 56.400 -0.450 0.000 0.789 415 E CB 2.215 31.826 29.700 -0.147 0.000 1.246 415 E HN 0.264 nan 8.360 nan 0.000 0.427 416 F N 1.364 121.268 119.950 -0.077 0.000 2.415 416 F HA 0.416 4.946 4.527 0.004 0.000 0.348 416 F C 0.346 176.124 175.800 -0.037 0.000 1.119 416 F CA -0.778 57.159 58.000 -0.106 0.000 1.069 416 F CB 1.690 40.614 39.000 -0.125 0.000 1.124 416 F HN 0.428 nan 8.300 nan 0.000 0.472 417 V N -0.051 119.933 119.914 0.117 0.000 3.181 417 V HA 0.629 4.751 4.120 0.004 0.000 0.314 417 V C -0.888 175.257 176.094 0.086 0.000 1.173 417 V CA -0.988 61.364 62.300 0.087 0.000 1.052 417 V CB 2.283 34.141 31.823 0.057 0.000 1.123 417 V HN 0.668 nan 8.190 nan 0.000 0.454 418 N N 1.052 119.793 118.700 0.068 0.000 2.626 418 N HA 0.336 5.078 4.740 0.004 0.000 0.249 418 N C -0.558 174.977 175.510 0.042 0.000 1.021 418 N CA -0.237 52.846 53.050 0.055 0.000 0.886 418 N CB 1.433 39.948 38.487 0.047 0.000 1.149 418 N HN 0.847 nan 8.380 nan 0.000 0.517 419 T N 3.124 117.702 114.554 0.040 0.000 2.831 419 T HA 0.081 4.433 4.350 0.004 0.000 0.291 419 T C -2.076 172.617 174.700 -0.012 0.000 0.981 419 T CA -0.199 61.915 62.100 0.023 0.000 1.174 419 T CB 0.096 68.978 68.868 0.024 0.000 0.929 419 T HN 0.184 nan 8.240 nan 0.000 0.532 420 P HA 0.162 nan 4.420 nan 0.000 0.267 420 P C -1.807 175.407 177.300 -0.143 0.000 1.205 420 P CA -1.352 61.711 63.100 -0.061 0.000 0.765 420 P CB 0.371 32.048 31.700 -0.039 0.000 0.828 421 P HA -0.185 nan 4.420 nan 0.000 0.217 421 P C 1.087 178.165 177.300 -0.370 0.000 1.151 421 P CA 1.448 64.423 63.100 -0.209 0.000 0.849 421 P CB -0.061 31.541 31.700 -0.163 0.000 0.787 422 L N -1.712 119.177 121.223 -0.556 0.000 2.209 422 L HA -0.033 4.309 4.340 0.004 0.000 0.207 422 L C 2.434 178.431 176.870 -1.456 0.000 1.094 422 L CA 0.581 54.731 54.840 -1.150 0.000 0.790 422 L CB -0.939 40.280 42.059 -1.401 0.000 0.932 422 L HN -0.130 nan 8.230 nan 0.000 0.447 423 V N 0.685 120.130 119.914 -0.783 0.000 2.594 423 V HA -0.298 3.825 4.120 0.004 0.000 0.253 423 V C 2.562 178.566 176.094 -0.150 0.000 1.069 423 V CA 2.103 64.197 62.300 -0.345 0.000 1.082 423 V CB -0.288 31.532 31.823 -0.005 0.000 0.680 423 V HN 0.499 nan 8.190 nan 0.000 0.469 424 K N -0.395 119.879 120.400 -0.209 0.000 2.116 424 K HA -0.067 4.255 4.320 0.004 0.000 0.203 424 K C 2.173 178.682 176.600 -0.152 0.000 1.052 424 K CA 1.531 57.765 56.287 -0.090 0.000 0.952 424 K CB -0.214 32.215 32.500 -0.117 0.000 0.729 424 K HN 0.559 nan 8.250 nan 0.000 0.446 425 L N 0.316 121.323 121.223 -0.360 0.000 2.201 425 L HA -0.080 4.263 4.340 0.004 0.000 0.212 425 L C 1.005 177.729 176.870 -0.242 0.000 1.105 425 L CA 0.766 55.398 54.840 -0.346 0.000 0.775 425 L CB -0.072 41.679 42.059 -0.513 0.000 0.913 425 L HN 0.347 nan 8.230 nan 0.000 0.440 426 W N -1.158 119.911 121.300 -0.385 0.000 3.388 426 W HA 0.128 4.791 4.660 0.005 0.000 0.324 426 W C 0.386 176.549 176.519 -0.593 0.000 1.250 426 W CA -0.237 56.733 57.345 -0.626 0.000 1.809 426 W CB -0.499 28.137 29.460 -1.373 0.000 1.083 426 W HN 0.242 nan 8.180 nan 0.000 0.685 427 Y N -0.726 119.573 120.300 -0.001 0.000 2.767 427 Y HA 0.112 4.664 4.550 0.003 0.000 0.254 427 Y C 1.860 177.768 175.900 0.013 0.000 1.133 427 Y CA -0.752 57.366 58.100 0.030 0.000 1.225 427 Y CB -0.384 38.088 38.460 0.020 0.000 1.312 427 Y HN -0.175 nan 8.280 nan 0.000 0.560 428 Q N 0.937 120.809 119.800 0.120 0.000 1.098 428 Q HA -0.020 4.322 4.340 0.004 0.000 0.752 428 Q C 0.892 176.928 176.000 0.060 0.000 0.899 428 Q CA 1.933 57.773 55.803 0.063 0.000 0.894 428 Q CB -0.135 28.608 28.738 0.009 0.000 0.959 428 Q HN 0.338 nan 8.270 nan 0.000 0.280 429 L N -2.508 118.738 121.223 0.038 0.000 2.731 429 L HA 0.558 4.900 4.340 0.004 0.000 0.199 429 L C 0.257 177.148 176.870 0.036 0.000 1.976 429 L CA -0.262 54.596 54.840 0.031 0.000 2.802 429 L CB -0.744 41.319 42.059 0.008 0.000 2.882 429 L HN 0.292 nan 8.230 nan 0.000 0.651 430 E N 0.000 120.213 120.200 0.021 0.000 2.725 430 E HA 0.000 4.352 4.350 0.004 0.000 0.291 430 E CA 0.000 56.412 56.400 0.019 0.000 0.976 430 E CB 0.000 29.707 29.700 0.012 0.000 0.812 430 E HN 0.000 nan 8.360 nan 0.000 0.440