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 2ahr_1_A DATA FIRST_RESID 0 DATA SEQUENCE AXKIGIIGVG KXASAIIKGL KQTPHELIIS GSSLERSKEI AEQLALPYAX DATA SEQUENCE SHQDLIDQVD LVILGIKPQL FETVLKPLHF KQPIISXAAG ISLQRLATFV DATA SEQUENCE GQDLPLLRIX PNXNAQILQS STALTGNALV SQELQARVRD LTDSFGSTFD DATA SEQUENCE ISEKDFDTFT ALAGSSPAYI YLFIEALAKA GVKNGIPKAK ALEIVTQTVL DATA SEQUENCE ASASNLKTSS QSPHDFIDAI CSPGGTTIAG LXELERLGLT ATVSSAIDKT DATA SEQUENCE IDKAKSL 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.704 177.584 0.201 0.000 1.274 0 A CA 0.000 52.111 52.037 0.124 0.000 0.836 0 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 3 I N 2.913 123.508 120.570 0.043 0.000 2.377 3 I HA 0.483 4.654 4.170 0.000 0.000 0.293 3 I C 0.544 176.686 176.117 0.042 0.000 0.987 3 I CA -0.842 60.473 61.300 0.024 0.000 1.185 3 I CB 2.017 40.017 38.000 -0.001 0.000 1.341 3 I HN 0.679 nan 8.210 nan 0.000 0.455 4 G N 6.334 115.159 108.800 0.042 0.000 2.415 4 G HA2 0.751 4.712 3.960 0.000 0.000 0.327 4 G HA3 0.751 4.712 3.960 0.000 0.000 0.327 4 G C -1.051 173.875 174.900 0.044 0.000 1.182 4 G CA -0.387 44.743 45.100 0.050 0.000 0.924 4 G HN 0.390 nan 8.290 nan 0.000 0.470 5 I N 1.775 122.370 120.570 0.042 0.000 2.389 5 I HA 0.362 4.532 4.170 0.000 0.000 0.288 5 I C -0.181 175.942 176.117 0.010 0.000 0.999 5 I CA -0.427 60.888 61.300 0.024 0.000 1.129 5 I CB 1.994 40.008 38.000 0.024 0.000 1.288 5 I HN 0.283 nan 8.210 nan 0.000 0.444 6 I N 5.855 126.402 120.570 -0.039 0.000 2.330 6 I HA 0.641 4.811 4.170 0.000 0.000 0.289 6 I C 0.474 176.531 176.117 -0.100 0.000 1.001 6 I CA -0.474 60.747 61.300 -0.131 0.000 1.193 6 I CB 1.064 38.878 38.000 -0.310 0.000 1.345 6 I HN 0.809 nan 8.210 nan 0.000 0.461 7 G N 4.685 113.465 108.800 -0.034 0.000 3.402 7 G HA2 -0.059 3.901 3.960 0.000 0.000 0.686 7 G HA3 -0.059 3.901 3.960 0.000 0.000 0.686 7 G C -0.985 173.923 174.900 0.013 0.000 0.983 7 G CA -1.030 44.073 45.100 0.005 0.000 0.821 7 G HN 0.488 nan 8.290 nan 0.000 0.500 8 V N 3.606 123.532 119.914 0.020 0.000 2.380 8 V HA 0.763 4.883 4.120 0.000 0.000 0.272 8 V C 1.024 177.122 176.094 0.006 0.000 1.011 8 V CA 0.322 62.628 62.300 0.010 0.000 0.826 8 V CB 0.688 32.518 31.823 0.012 0.000 1.040 8 V HN 1.472 nan 8.190 nan 0.000 0.441 9 G N 2.983 111.786 108.800 0.005 0.000 3.019 9 G HA2 0.457 4.417 3.960 0.000 0.000 0.152 9 G HA3 0.457 4.417 3.960 0.000 0.000 0.152 9 G C -0.065 174.831 174.900 -0.007 0.000 1.320 9 G CA -0.555 44.547 45.100 0.003 0.000 1.013 9 G HN 0.391 nan 8.290 nan 0.000 0.593 13 S N 1.083 116.753 115.700 -0.050 0.000 2.370 13 S HA -0.025 4.445 4.470 0.000 0.000 0.226 13 S C 2.185 176.748 174.600 -0.062 0.000 1.033 13 S CA 1.804 59.978 58.200 -0.042 0.000 1.011 13 S CB -0.403 62.781 63.200 -0.027 0.000 0.852 13 S HN 1.207 nan 8.310 nan 0.000 0.457 14 A N 1.008 123.779 122.820 -0.081 0.000 1.972 14 A HA -0.002 4.318 4.320 0.000 0.000 0.219 14 A C 2.017 179.499 177.584 -0.170 0.000 1.169 14 A CA 1.085 53.066 52.037 -0.094 0.000 0.635 14 A CB -0.578 18.372 19.000 -0.085 0.000 0.810 14 A HN 0.508 nan 8.150 nan 0.000 0.446 15 I N -0.768 119.630 120.570 -0.286 0.000 2.761 15 I HA -0.098 4.072 4.170 0.000 0.000 0.261 15 I C 1.887 177.878 176.117 -0.210 0.000 1.198 15 I CA 0.600 61.577 61.300 -0.539 0.000 1.482 15 I CB -0.025 37.556 38.000 -0.698 0.000 1.100 15 I HN 0.297 nan 8.210 nan 0.000 0.445 16 I N 0.474 120.989 120.570 -0.091 0.000 2.617 16 I HA -0.242 3.928 4.170 0.000 0.000 0.256 16 I C 2.496 178.634 176.117 0.035 0.000 1.167 16 I CA 0.866 62.164 61.300 -0.003 0.000 1.469 16 I CB -0.240 37.761 38.000 0.001 0.000 1.098 16 I HN 0.136 nan 8.210 nan 0.000 0.436 17 K N 1.263 121.678 120.400 0.025 0.000 2.044 17 K HA -0.199 4.121 4.320 0.000 0.000 0.210 17 K C 2.086 178.741 176.600 0.091 0.000 1.049 17 K CA 1.836 58.153 56.287 0.050 0.000 0.927 17 K CB -0.377 32.148 32.500 0.041 0.000 0.713 17 K HN 0.392 nan 8.250 nan 0.000 0.443 18 G N 1.017 109.905 108.800 0.145 0.000 2.408 18 G HA2 -0.183 3.777 3.960 0.000 0.000 0.217 18 G HA3 -0.183 3.777 3.960 0.000 0.000 0.217 18 G C 1.492 176.517 174.900 0.209 0.000 1.150 18 G CA 0.498 45.733 45.100 0.224 0.000 0.776 18 G HN 0.218 nan 8.290 nan 0.000 0.542 19 L N -0.154 121.194 121.223 0.208 0.000 2.201 19 L HA 0.013 4.353 4.340 0.000 0.000 0.212 19 L C 2.800 179.751 176.870 0.136 0.000 1.105 19 L CA 0.850 55.801 54.840 0.186 0.000 0.775 19 L CB -0.218 41.938 42.059 0.161 0.000 0.913 19 L HN 0.160 nan 8.230 nan 0.000 0.440 20 K N -0.048 120.413 120.400 0.101 0.000 2.283 20 K HA -0.161 4.159 4.320 0.000 0.000 0.202 20 K C 1.713 178.350 176.600 0.062 0.000 1.048 20 K CA 0.985 57.316 56.287 0.073 0.000 0.948 20 K CB 0.024 32.559 32.500 0.057 0.000 0.742 20 K HN 0.438 nan 8.250 nan 0.000 0.458 21 Q N 0.285 120.127 119.800 0.070 0.000 2.360 21 Q HA -0.002 4.338 4.340 0.000 0.000 0.202 21 Q C 0.218 176.240 176.000 0.037 0.000 0.915 21 Q CA 0.198 56.030 55.803 0.049 0.000 0.943 21 Q CB 0.761 29.530 28.738 0.053 0.000 1.064 21 Q HN 0.251 nan 8.270 nan 0.000 0.511 22 T N -2.154 112.433 114.554 0.056 0.000 2.918 22 T HA 0.243 4.593 4.350 0.000 0.000 0.283 22 T C -1.759 172.893 174.700 -0.081 0.000 1.001 22 T CA -1.830 60.275 62.100 0.009 0.000 1.041 22 T CB 1.230 70.197 68.868 0.165 0.000 1.028 22 T HN -0.125 nan 8.240 nan 0.000 0.511 23 P HA -0.006 nan 4.420 nan 0.000 0.242 23 P C 0.111 177.279 177.300 -0.220 0.000 1.197 23 P CA 0.375 63.338 63.100 -0.228 0.000 0.765 23 P CB -0.101 31.441 31.700 -0.264 0.000 0.936 24 H N 0.785 119.873 119.070 0.029 0.000 2.690 24 H HA 0.217 4.773 4.556 0.000 0.000 0.365 24 H C 0.275 175.623 175.328 0.033 0.000 1.142 24 H CA 0.118 56.184 56.048 0.031 0.000 1.417 24 H CB 1.052 30.837 29.762 0.038 0.000 1.446 24 H HN 0.160 nan 8.280 nan 0.000 0.599 25 E N 1.479 121.775 120.200 0.160 0.000 2.249 25 E HA 0.290 4.641 4.350 0.000 0.000 0.280 25 E C -1.058 175.600 176.600 0.097 0.000 1.016 25 E CA -0.780 55.679 56.400 0.099 0.000 0.830 25 E CB 0.663 30.405 29.700 0.070 0.000 1.081 25 E HN 0.180 nan 8.360 nan 0.000 0.395 26 L N 4.744 126.016 121.223 0.080 0.000 2.342 26 L HA 0.629 4.969 4.340 0.000 0.000 0.271 26 L C -0.469 176.441 176.870 0.065 0.000 1.008 26 L CA -0.669 54.216 54.840 0.074 0.000 0.818 26 L CB 1.702 43.806 42.059 0.076 0.000 1.296 26 L HN 0.609 nan 8.230 nan 0.000 0.427 27 I N 2.560 123.168 120.570 0.065 0.000 2.841 27 I HA 0.645 4.815 4.170 0.000 0.000 0.298 27 I C -1.499 174.667 176.117 0.081 0.000 1.304 27 I CA -0.603 60.740 61.300 0.072 0.000 1.019 27 I CB 2.116 40.148 38.000 0.055 0.000 1.282 27 I HN 0.611 nan 8.210 nan 0.000 0.432 28 I N 3.253 123.889 120.570 0.109 0.000 3.002 28 I HA 0.830 5.000 4.170 0.000 0.000 0.310 28 I C -0.911 175.298 176.117 0.155 0.000 1.087 28 I CA -0.521 60.845 61.300 0.109 0.000 1.017 28 I CB 2.156 40.209 38.000 0.089 0.000 1.226 28 I HN 0.438 nan 8.210 nan 0.000 0.443 29 S N 1.701 117.490 115.700 0.148 0.000 2.649 29 S HA 0.800 5.270 4.470 0.000 0.000 0.274 29 S C -0.375 174.361 174.600 0.227 0.000 1.176 29 S CA -0.084 58.248 58.200 0.220 0.000 0.988 29 S CB 0.710 64.100 63.200 0.315 0.000 1.071 29 S HN 1.286 nan 8.310 nan 0.000 0.478 30 G N 1.605 110.517 108.800 0.188 0.000 2.606 30 G HA2 0.421 4.381 3.960 0.000 0.000 0.262 30 G HA3 0.421 4.381 3.960 0.000 0.000 0.262 30 G C 1.104 176.103 174.900 0.164 0.000 1.394 30 G CA 0.093 45.277 45.100 0.141 0.000 1.044 30 G HN 1.141 nan 8.290 nan 0.000 0.553 31 S N -1.654 114.099 115.700 0.088 0.000 2.522 31 S HA 0.216 4.686 4.470 0.000 0.000 0.227 31 S C 0.867 175.475 174.600 0.013 0.000 0.986 31 S CA 0.887 59.126 58.200 0.065 0.000 0.929 31 S CB -0.455 62.772 63.200 0.044 0.000 0.769 31 S HN 1.581 nan 8.310 nan 0.000 0.529 32 S N -1.060 114.640 115.700 -0.000 0.000 2.578 32 S HA 0.471 4.941 4.470 0.000 0.000 0.272 32 S C 0.202 174.796 174.600 -0.009 0.000 1.145 32 S CA -0.859 57.329 58.200 -0.020 0.000 0.835 32 S CB 0.304 63.495 63.200 -0.015 0.000 1.104 32 S HN 0.084 nan 8.310 nan 0.000 0.458 33 L N 0.657 121.881 121.223 0.001 0.000 2.043 33 L HA -0.157 4.183 4.340 0.000 0.000 0.212 33 L C 2.738 179.606 176.870 -0.004 0.000 1.075 33 L CA 2.320 57.187 54.840 0.045 0.000 0.752 33 L CB -0.554 41.544 42.059 0.065 0.000 0.891 33 L HN 0.940 nan 8.230 nan 0.000 0.432 34 E N -0.204 119.983 120.200 -0.022 0.000 2.031 34 E HA -0.197 4.153 4.350 0.000 0.000 0.193 34 E C 2.303 178.850 176.600 -0.089 0.000 0.994 34 E CA 1.121 57.490 56.400 -0.051 0.000 0.800 34 E CB 0.061 29.742 29.700 -0.031 0.000 0.752 34 E HN 0.136 nan 8.360 nan 0.000 0.447 35 R N 0.101 120.564 120.500 -0.062 0.000 2.091 35 R HA -0.056 4.284 4.340 0.000 0.000 0.238 35 R C 2.534 178.774 176.300 -0.100 0.000 1.136 35 R CA 1.287 57.350 56.100 -0.062 0.000 0.959 35 R CB -0.982 29.303 30.300 -0.026 0.000 0.856 35 R HN 0.146 nan 8.270 nan 0.000 0.437 36 S N 0.943 116.580 115.700 -0.105 0.000 2.365 36 S HA -0.175 4.295 4.470 0.000 0.000 0.225 36 S C 1.861 176.166 174.600 -0.491 0.000 1.039 36 S CA 1.548 59.652 58.200 -0.159 0.000 1.033 36 S CB -0.103 63.103 63.200 0.010 0.000 0.887 36 S HN 0.358 nan 8.310 nan 0.000 0.447 37 K N 1.005 120.999 120.400 -0.677 0.000 2.031 37 K HA -0.096 4.224 4.320 0.000 0.000 0.205 37 K C 1.988 178.365 176.600 -0.372 0.000 1.049 37 K CA 1.281 57.068 56.287 -0.833 0.000 0.939 37 K CB -0.151 32.019 32.500 -0.551 0.000 0.717 37 K HN 0.369 nan 8.250 nan 0.000 0.438 38 E N 0.609 120.674 120.200 -0.225 0.000 2.070 38 E HA -0.228 4.123 4.350 0.000 0.000 0.197 38 E C 2.082 178.616 176.600 -0.110 0.000 1.004 38 E CA 1.800 58.123 56.400 -0.128 0.000 0.805 38 E CB -0.187 29.460 29.700 -0.088 0.000 0.744 38 E HN 0.367 nan 8.360 nan 0.000 0.451 39 I N 0.833 121.334 120.570 -0.115 0.000 2.252 39 I HA -0.222 3.948 4.170 0.000 0.000 0.245 39 I C 2.525 178.602 176.117 -0.067 0.000 1.102 39 I CA 0.844 62.100 61.300 -0.073 0.000 1.385 39 I CB -0.258 37.712 38.000 -0.050 0.000 1.064 39 I HN 0.076 nan 8.210 nan 0.000 0.414 40 A N 0.364 123.116 122.820 -0.114 0.000 1.972 40 A HA -0.207 4.113 4.320 0.000 0.000 0.219 40 A C 2.203 179.771 177.584 -0.027 0.000 1.169 40 A CA 1.539 53.545 52.037 -0.051 0.000 0.635 40 A CB -0.504 18.461 19.000 -0.059 0.000 0.810 40 A HN 0.431 nan 8.150 nan 0.000 0.446 41 E N -0.054 120.107 120.200 -0.064 0.000 2.031 41 E HA -0.245 4.106 4.350 0.000 0.000 0.193 41 E C 2.278 178.869 176.600 -0.015 0.000 0.994 41 E CA 1.472 57.854 56.400 -0.030 0.000 0.800 41 E CB -0.267 29.407 29.700 -0.043 0.000 0.752 41 E HN 0.928 nan 8.360 nan 0.000 0.447 42 Q N 0.316 120.102 119.800 -0.024 0.000 2.436 42 Q HA -0.070 4.270 4.340 0.000 0.000 0.209 42 Q C 1.816 177.813 176.000 -0.004 0.000 0.965 42 Q CA 0.832 56.627 55.803 -0.014 0.000 0.910 42 Q CB -0.002 28.725 28.738 -0.019 0.000 0.980 42 Q HN 0.315 nan 8.270 nan 0.000 0.491 43 L N -0.034 121.189 121.223 -0.000 0.000 2.616 43 L HA 0.345 4.685 4.340 0.000 0.000 0.229 43 L C 0.732 177.615 176.870 0.021 0.000 1.110 43 L CA 0.116 54.962 54.840 0.010 0.000 0.884 43 L CB 0.120 42.187 42.059 0.013 0.000 1.115 43 L HN 0.274 nan 8.230 nan 0.000 0.481 44 A N 1.049 123.882 122.820 0.022 0.000 2.739 44 A HA -0.190 4.130 4.320 0.000 0.000 0.296 44 A C -0.202 177.408 177.584 0.043 0.000 1.488 44 A CA 0.730 52.785 52.037 0.031 0.000 0.746 44 A CB -2.136 16.879 19.000 0.025 0.000 1.047 44 A HN 0.340 nan 8.150 nan 0.000 0.477 45 L N -0.146 121.110 121.223 0.056 0.000 2.371 45 L HA 0.644 4.984 4.340 0.000 0.000 0.262 45 L C -2.062 174.878 176.870 0.116 0.000 1.006 45 L CA -2.516 52.368 54.840 0.074 0.000 0.818 45 L CB 2.254 44.353 42.059 0.068 0.000 1.354 45 L HN 0.215 nan 8.230 nan 0.000 0.415 46 P HA 0.152 nan 4.420 nan 0.000 0.272 46 P C -1.701 175.722 177.300 0.205 0.000 1.223 46 P CA 0.058 63.240 63.100 0.136 0.000 0.784 46 P CB 0.446 32.180 31.700 0.056 0.000 0.923 47 Y N -0.820 119.492 120.300 0.020 0.000 2.605 47 Y HA 0.809 5.359 4.550 0.000 0.000 0.343 47 Y C -0.734 175.179 175.900 0.022 0.000 1.036 47 Y CA -1.534 56.581 58.100 0.024 0.000 1.065 47 Y CB 0.841 39.315 38.460 0.022 0.000 1.288 47 Y HN 0.554 nan 8.280 nan 0.000 0.481 51 H N 0.588 119.640 119.070 -0.029 0.000 2.353 51 H HA 0.019 4.575 4.556 0.000 0.000 0.300 51 H C 2.119 177.387 175.328 -0.101 0.000 1.090 51 H CA 2.330 58.345 56.048 -0.054 0.000 1.327 51 H CB -0.432 29.290 29.762 -0.068 0.000 1.383 51 H HN 0.680 nan 8.280 nan 0.000 0.508 52 Q N 0.898 120.702 119.800 0.008 0.000 2.084 52 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 52 Q C 1.761 177.740 176.000 -0.034 0.000 0.978 52 Q CA 1.388 57.160 55.803 -0.052 0.000 0.844 52 Q CB -0.119 28.599 28.738 -0.035 0.000 0.898 52 Q HN 0.378 nan 8.270 nan 0.000 0.426 53 D N -0.257 120.131 120.400 -0.020 0.000 2.149 53 D HA -0.162 4.478 4.640 0.000 0.000 0.198 53 D C 1.745 178.040 176.300 -0.008 0.000 0.990 53 D CA 0.861 54.848 54.000 -0.021 0.000 0.839 53 D CB -0.070 40.712 40.800 -0.030 0.000 0.948 53 D HN 0.257 nan 8.370 nan 0.000 0.460 54 L N 1.591 122.824 121.223 0.017 0.000 1.989 54 L HA -0.172 4.168 4.340 0.000 0.000 0.211 54 L C 2.305 179.186 176.870 0.018 0.000 1.071 54 L CA 1.409 56.269 54.840 0.033 0.000 0.749 54 L CB -1.202 40.904 42.059 0.078 0.000 0.890 54 L HN -0.004 nan 8.230 nan 0.000 0.431 55 I N 0.689 121.253 120.570 -0.010 0.000 2.151 55 I HA -0.349 3.821 4.170 0.000 0.000 0.243 55 I C 2.045 178.159 176.117 -0.004 0.000 1.080 55 I CA 1.764 63.049 61.300 -0.025 0.000 1.339 55 I CB -0.524 37.379 38.000 -0.161 0.000 1.039 55 I HN 0.303 nan 8.210 nan 0.000 0.409 56 D N 0.276 120.667 120.400 -0.016 0.000 2.310 56 D HA -0.180 4.460 4.640 0.000 0.000 0.212 56 D C 1.699 177.999 176.300 0.001 0.000 0.965 56 D CA 0.958 54.953 54.000 -0.010 0.000 0.879 56 D CB -0.171 40.617 40.800 -0.020 0.000 0.921 56 D HN 0.660 nan 8.370 nan 0.000 0.510 57 Q N -0.635 119.168 119.800 0.006 0.000 2.159 57 Q HA 0.315 4.655 4.340 0.000 0.000 0.217 57 Q C -0.220 175.791 176.000 0.019 0.000 0.818 57 Q CA -0.142 55.666 55.803 0.009 0.000 1.008 57 Q CB 1.085 29.824 28.738 0.001 0.000 1.148 57 Q HN -0.112 nan 8.270 nan 0.000 0.491 58 V N 1.431 121.362 119.914 0.028 0.000 2.604 58 V HA 0.145 4.265 4.120 0.000 0.000 0.305 58 V C -0.189 175.928 176.094 0.038 0.000 1.043 58 V CA -0.539 61.783 62.300 0.036 0.000 0.888 58 V CB 2.084 33.933 31.823 0.044 0.000 0.995 58 V HN 0.202 nan 8.190 nan 0.000 0.429 59 D N 2.578 122.997 120.400 0.032 0.000 2.213 59 D HA 0.088 4.728 4.640 0.000 0.000 0.205 59 D C 0.059 176.373 176.300 0.022 0.000 0.961 59 D CA 1.010 55.025 54.000 0.026 0.000 0.853 59 D CB 0.607 41.418 40.800 0.020 0.000 0.967 59 D HN 0.196 nan 8.370 nan 0.000 0.496 60 L N 0.506 121.740 121.223 0.019 0.000 2.464 60 L HA 0.340 4.680 4.340 0.000 0.000 0.266 60 L C -1.369 175.518 176.870 0.028 0.000 0.965 60 L CA -0.846 54.000 54.840 0.010 0.000 0.833 60 L CB 2.373 44.416 42.059 -0.027 0.000 1.296 60 L HN -0.353 nan 8.230 nan 0.000 0.405 61 V N 5.859 125.794 119.914 0.035 0.000 2.435 61 V HA 0.535 4.655 4.120 0.000 0.000 0.290 61 V C 0.017 176.112 176.094 0.002 0.000 1.030 61 V CA -0.416 61.911 62.300 0.044 0.000 0.881 61 V CB 1.658 33.549 31.823 0.112 0.000 0.983 61 V HN 0.596 nan 8.190 nan 0.000 0.445 62 I N 5.336 125.912 120.570 0.010 0.000 2.378 62 I HA 0.410 4.580 4.170 0.000 0.000 0.291 62 I C -0.546 175.564 176.117 -0.012 0.000 0.992 62 I CA -0.444 60.860 61.300 0.007 0.000 1.154 62 I CB 1.650 39.667 38.000 0.028 0.000 1.315 62 I HN 0.330 nan 8.210 nan 0.000 0.448 63 L N 5.764 126.973 121.223 -0.022 0.000 2.264 63 L HA 0.423 4.763 4.340 0.000 0.000 0.289 63 L C 1.022 177.910 176.870 0.030 0.000 1.044 63 L CA -0.127 54.682 54.840 -0.053 0.000 0.807 63 L CB 1.328 43.294 42.059 -0.155 0.000 1.192 63 L HN 0.820 nan 8.230 nan 0.000 0.425 64 G N 4.171 112.978 108.800 0.012 0.000 3.453 64 G HA2 0.248 4.208 3.960 0.000 0.000 0.263 64 G HA3 0.248 4.208 3.960 0.000 0.000 0.263 64 G C 0.398 175.338 174.900 0.066 0.000 1.060 64 G CA -0.181 44.946 45.100 0.044 0.000 0.793 64 G HN 0.575 nan 8.290 nan 0.000 0.532 65 I N -2.851 117.769 120.570 0.084 0.000 2.834 65 I HA 0.537 4.707 4.170 0.000 0.000 0.305 65 I C -0.027 176.226 176.117 0.226 0.000 1.008 65 I CA -1.087 60.281 61.300 0.113 0.000 1.273 65 I CB 0.985 39.017 38.000 0.054 0.000 1.432 65 I HN -0.302 nan 8.210 nan 0.000 0.557 66 K N 3.181 123.683 120.400 0.169 0.000 2.295 66 K HA 0.196 4.516 4.320 0.000 0.000 0.270 66 K C -1.582 175.130 176.600 0.187 0.000 1.011 66 K CA -1.209 55.163 56.287 0.141 0.000 0.953 66 K CB 0.571 33.118 32.500 0.079 0.000 0.956 66 K HN 0.478 nan 8.250 nan 0.000 0.477 67 P HA -0.255 nan 4.420 nan 0.000 0.216 67 P C 0.887 178.172 177.300 -0.025 0.000 1.153 67 P CA 1.541 64.508 63.100 -0.222 0.000 0.858 67 P CB 0.093 31.652 31.700 -0.235 0.000 0.789 68 Q N -0.959 118.852 119.800 0.018 0.000 2.541 68 Q HA -0.042 4.298 4.340 0.000 0.000 0.215 68 Q C 1.343 177.371 176.000 0.046 0.000 0.977 68 Q CA 0.910 56.729 55.803 0.027 0.000 0.934 68 Q CB -0.717 28.031 28.738 0.018 0.000 0.988 68 Q HN 0.271 nan 8.270 nan 0.000 0.521 69 L N -0.671 120.616 121.223 0.106 0.000 2.640 69 L HA 0.200 4.540 4.340 0.000 0.000 0.230 69 L C 1.308 178.232 176.870 0.089 0.000 1.123 69 L CA 0.189 55.079 54.840 0.083 0.000 0.900 69 L CB -0.220 41.890 42.059 0.085 0.000 1.146 69 L HN -0.061 nan 8.230 nan 0.000 0.484 70 F N 0.754 120.612 119.950 -0.152 0.000 2.069 70 F HA -0.257 4.270 4.527 0.000 0.000 0.298 70 F C 2.539 178.019 175.800 -0.533 0.000 1.113 70 F CA 1.957 59.813 58.000 -0.240 0.000 1.214 70 F CB -0.370 38.559 39.000 -0.118 0.000 0.978 70 F HN 0.233 nan 8.300 nan 0.000 0.474 71 E N -0.569 119.245 120.200 -0.643 0.000 2.023 71 E HA -0.211 4.139 4.350 0.000 0.000 0.196 71 E C 2.150 178.560 176.600 -0.316 0.000 1.003 71 E CA 2.089 58.016 56.400 -0.789 0.000 0.809 71 E CB -0.278 29.068 29.700 -0.590 0.000 0.755 71 E HN 0.256 nan 8.360 nan 0.000 0.449 72 T N 0.192 114.639 114.554 -0.179 0.000 2.653 72 T HA -0.167 4.183 4.350 0.000 0.000 0.268 72 T C 1.812 176.474 174.700 -0.063 0.000 1.035 72 T CA 1.653 63.700 62.100 -0.087 0.000 1.154 72 T CB -0.160 68.681 68.868 -0.046 0.000 0.862 72 T HN 0.043 nan 8.240 nan 0.000 0.441 73 V N 0.270 120.145 119.914 -0.066 0.000 2.725 73 V HA 0.052 4.173 4.120 0.000 0.000 0.247 73 V C 2.118 178.204 176.094 -0.014 0.000 1.058 73 V CA 0.908 63.196 62.300 -0.019 0.000 1.080 73 V CB -0.221 31.592 31.823 -0.017 0.000 0.713 73 V HN 0.288 nan 8.190 nan 0.000 0.465 74 L N -0.691 120.495 121.223 -0.062 0.000 2.253 74 L HA 0.127 4.467 4.340 0.000 0.000 0.205 74 L C 2.251 179.166 176.870 0.076 0.000 1.078 74 L CA 1.388 56.262 54.840 0.056 0.000 0.805 74 L CB -0.929 41.125 42.059 -0.008 0.000 0.963 74 L HN 0.156 nan 8.230 nan 0.000 0.459 75 K N 0.237 120.633 120.400 -0.006 0.000 2.044 75 K HA -0.134 4.186 4.320 0.000 0.000 0.210 75 K C -0.522 176.049 176.600 -0.047 0.000 1.049 75 K CA 1.722 58.016 56.287 0.011 0.000 0.927 75 K CB -1.181 31.317 32.500 -0.004 0.000 0.713 75 K HN 0.317 nan 8.250 nan 0.000 0.443 76 P HA -0.014 nan 4.420 nan 0.000 0.242 76 P C 0.285 177.457 177.300 -0.214 0.000 1.197 76 P CA 0.554 63.586 63.100 -0.113 0.000 0.765 76 P CB 0.049 31.717 31.700 -0.053 0.000 0.936 77 L N -0.416 120.676 121.223 -0.219 0.000 2.400 77 L HA 0.356 4.696 4.340 0.000 0.000 0.264 77 L C 0.205 176.775 176.870 -0.501 0.000 1.061 77 L CA -0.937 53.704 54.840 -0.332 0.000 0.799 77 L CB 0.421 42.237 42.059 -0.404 0.000 1.240 77 L HN -0.107 nan 8.230 nan 0.000 0.461 78 H N 0.168 119.081 119.070 -0.262 0.000 2.791 78 H HA 0.367 4.923 4.556 0.000 0.000 0.272 78 H C -0.996 174.211 175.328 -0.202 0.000 1.188 78 H CA -0.342 55.624 56.048 -0.135 0.000 1.436 78 H CB 0.445 30.162 29.762 -0.075 0.000 1.467 78 H HN 0.191 nan 8.280 nan 0.000 0.500 79 F N 2.531 122.525 119.950 0.073 0.000 2.406 79 F HA 0.218 4.745 4.527 0.000 0.000 0.327 79 F C 1.346 177.174 175.800 0.046 0.000 1.153 79 F CA -0.182 57.843 58.000 0.042 0.000 1.218 79 F CB 0.952 39.958 39.000 0.010 0.000 1.215 79 F HN 0.434 nan 8.300 nan 0.000 0.570 80 K N 0.101 120.638 120.400 0.228 0.000 2.702 80 K HA 0.281 4.601 4.320 0.000 0.000 0.182 80 K C -0.952 175.710 176.600 0.104 0.000 1.167 80 K CA -0.317 56.049 56.287 0.131 0.000 1.128 80 K CB 0.506 33.053 32.500 0.079 0.000 0.838 80 K HN 0.587 nan 8.250 nan 0.000 0.491 81 Q N 0.722 120.598 119.800 0.126 0.000 2.544 81 Q HA 0.520 4.860 4.340 0.000 0.000 0.291 81 Q C -3.010 173.018 176.000 0.046 0.000 1.068 81 Q CA -2.056 53.793 55.803 0.076 0.000 0.785 81 Q CB 0.722 29.507 28.738 0.078 0.000 1.481 81 Q HN -0.164 nan 8.270 nan 0.000 0.430 82 P HA 0.087 nan 4.420 nan 0.000 0.266 82 P C -0.859 176.421 177.300 -0.034 0.000 1.195 82 P CA 0.429 63.520 63.100 -0.015 0.000 0.768 82 P CB 0.369 32.060 31.700 -0.014 0.000 0.838 83 I N 3.262 123.784 120.570 -0.080 0.000 2.433 83 I HA 0.396 4.566 4.170 0.000 0.000 0.292 83 I C 0.097 176.168 176.117 -0.076 0.000 1.001 83 I CA -0.776 60.450 61.300 -0.123 0.000 1.119 83 I CB 1.576 39.403 38.000 -0.288 0.000 1.289 83 I HN 0.111 nan 8.210 nan 0.000 0.438 84 I N 4.655 125.199 120.570 -0.043 0.000 2.339 84 I HA 0.282 4.452 4.170 0.000 0.000 0.290 84 I C 0.368 176.503 176.117 0.031 0.000 0.994 84 I CA 0.081 61.383 61.300 0.004 0.000 1.191 84 I CB 1.704 39.725 38.000 0.034 0.000 1.343 84 I HN 0.576 nan 8.210 nan 0.000 0.458 88 A N 0.711 123.531 122.820 0.000 0.000 2.483 88 A HA 0.581 4.901 4.320 0.000 0.000 0.238 88 A C 1.787 179.347 177.584 -0.041 0.000 1.070 88 A CA 1.044 53.092 52.037 0.018 0.000 0.770 88 A CB -0.280 18.733 19.000 0.021 0.000 1.008 88 A HN 2.947 nan 8.150 nan 0.000 0.497 89 G N 0.421 109.219 108.800 -0.003 0.000 2.245 89 G HA2 -0.214 3.746 3.960 0.000 0.000 0.264 89 G HA3 -0.214 3.746 3.960 0.000 0.000 0.264 89 G C 0.167 175.025 174.900 -0.069 0.000 0.985 89 G CA 0.467 45.550 45.100 -0.028 0.000 0.625 89 G HN 0.835 nan 8.290 nan 0.000 0.536 90 I N 2.718 123.212 120.570 -0.127 0.000 2.328 90 I HA 0.344 4.514 4.170 0.000 0.000 0.287 90 I C 1.112 177.156 176.117 -0.122 0.000 1.012 90 I CA -0.141 61.061 61.300 -0.162 0.000 1.195 90 I CB 1.364 39.135 38.000 -0.381 0.000 1.350 90 I HN 0.354 nan 8.210 nan 0.000 0.464 91 S N 6.084 121.719 115.700 -0.109 0.000 2.593 91 S HA 0.263 4.733 4.470 0.000 0.000 0.269 91 S C 1.188 175.705 174.600 -0.138 0.000 1.334 91 S CA -0.578 57.548 58.200 -0.125 0.000 1.015 91 S CB 1.349 64.485 63.200 -0.108 0.000 0.912 91 S HN 0.589 nan 8.310 nan 0.000 0.541 92 L N 1.039 122.169 121.223 -0.156 0.000 2.042 92 L HA -0.189 4.152 4.340 0.000 0.000 0.210 92 L C 3.097 179.886 176.870 -0.136 0.000 1.076 92 L CA 2.007 56.763 54.840 -0.140 0.000 0.749 92 L CB -0.615 41.352 42.059 -0.153 0.000 0.893 92 L HN 0.916 nan 8.230 nan 0.000 0.432 93 Q N 0.184 119.902 119.800 -0.136 0.000 2.061 93 Q HA -0.245 4.095 4.340 0.000 0.000 0.204 93 Q C 2.336 178.213 176.000 -0.205 0.000 0.984 93 Q CA 1.699 57.419 55.803 -0.140 0.000 0.846 93 Q CB 0.038 28.709 28.738 -0.112 0.000 0.902 93 Q HN 0.384 nan 8.270 nan 0.000 0.421 94 R N -0.185 120.166 120.500 -0.248 0.000 2.092 94 R HA -0.118 4.222 4.340 0.000 0.000 0.231 94 R C 2.399 178.269 176.300 -0.718 0.000 1.119 94 R CA 1.118 56.952 56.100 -0.443 0.000 0.970 94 R CB -0.351 29.746 30.300 -0.338 0.000 0.864 94 R HN 0.273 nan 8.270 nan 0.000 0.440 95 L N 0.857 121.865 121.223 -0.359 0.000 2.042 95 L HA -0.118 4.222 4.340 0.000 0.000 0.210 95 L C 2.203 178.960 176.870 -0.189 0.000 1.076 95 L CA 1.959 56.699 54.840 -0.167 0.000 0.749 95 L CB -0.634 41.447 42.059 0.036 0.000 0.893 95 L HN 0.132 nan 8.230 nan 0.000 0.432 96 A N -1.830 120.881 122.820 -0.182 0.000 1.978 96 A HA -0.226 4.094 4.320 0.000 0.000 0.220 96 A C 2.295 179.804 177.584 -0.124 0.000 1.170 96 A CA 2.236 54.199 52.037 -0.123 0.000 0.636 96 A CB -1.193 17.745 19.000 -0.104 0.000 0.810 96 A HN 0.509 nan 8.150 nan 0.000 0.448 97 T N -0.618 113.791 114.554 -0.241 0.000 2.833 97 T HA -0.082 4.268 4.350 0.000 0.000 0.269 97 T C 1.277 175.948 174.700 -0.048 0.000 1.054 97 T CA 1.577 63.550 62.100 -0.212 0.000 1.135 97 T CB -0.372 68.284 68.868 -0.353 0.000 0.869 97 T HN 0.477 nan 8.240 nan 0.000 0.466 98 F N 0.271 120.237 119.950 0.028 0.000 2.387 98 F HA 0.207 4.734 4.527 0.000 0.000 0.294 98 F C 2.230 178.047 175.800 0.028 0.000 1.093 98 F CA -0.221 57.799 58.000 0.034 0.000 1.420 98 F CB -0.588 38.444 39.000 0.054 0.000 1.086 98 F HN 0.098 nan 8.300 nan 0.000 0.531 99 V N -3.512 116.494 119.914 0.155 0.000 3.562 99 V HA 0.790 4.910 4.120 0.000 0.000 0.270 99 V C 0.625 176.775 176.094 0.095 0.000 1.418 99 V CA 0.378 62.746 62.300 0.114 0.000 1.033 99 V CB 0.166 31.919 31.823 -0.116 0.000 0.820 99 V HN 0.361 nan 8.190 nan 0.000 0.441 100 G N 0.308 109.135 108.800 0.046 0.000 2.379 100 G HA2 0.082 4.042 3.960 0.000 0.000 0.609 100 G HA3 0.082 4.042 3.960 0.000 0.000 0.609 100 G C -0.517 174.385 174.900 0.004 0.000 1.484 100 G CA -0.019 45.104 45.100 0.039 0.000 0.921 100 G HN 0.032 nan 8.290 nan 0.000 0.658 101 Q N 0.071 119.874 119.800 0.005 0.000 2.360 101 Q HA 0.067 4.407 4.340 0.000 0.000 0.202 101 Q C 1.201 177.198 176.000 -0.005 0.000 0.915 101 Q CA 1.205 57.003 55.803 -0.009 0.000 0.943 101 Q CB 0.532 29.265 28.738 -0.008 0.000 1.064 101 Q HN 0.829 nan 8.270 nan 0.000 0.511 102 D N -0.915 119.489 120.400 0.007 0.000 2.440 102 D HA 0.078 4.718 4.640 0.000 0.000 0.216 102 D C 0.225 176.530 176.300 0.009 0.000 1.150 102 D CA -0.126 53.880 54.000 0.010 0.000 0.832 102 D CB 0.268 41.081 40.800 0.020 0.000 0.992 102 D HN 0.083 nan 8.370 nan 0.000 0.502 103 L N 0.950 122.173 121.223 0.001 0.000 2.329 103 L HA 0.437 4.777 4.340 0.000 0.000 0.279 103 L C -2.507 174.349 176.870 -0.023 0.000 1.014 103 L CA -2.203 52.634 54.840 -0.005 0.000 0.814 103 L CB 2.007 44.062 42.059 -0.006 0.000 1.257 103 L HN -0.354 nan 8.230 nan 0.000 0.424 104 P HA 0.225 nan 4.420 nan 0.000 0.271 104 P C -1.138 176.135 177.300 -0.045 0.000 1.220 104 P CA 0.140 63.222 63.100 -0.030 0.000 0.768 104 P CB 0.535 32.222 31.700 -0.022 0.000 0.848 105 L N 3.743 124.932 121.223 -0.056 0.000 2.410 105 L HA 0.530 4.870 4.340 0.000 0.000 0.270 105 L C -0.590 176.238 176.870 -0.070 0.000 0.983 105 L CA -0.869 53.929 54.840 -0.069 0.000 0.822 105 L CB 1.638 43.649 42.059 -0.081 0.000 1.285 105 L HN 0.141 nan 8.230 nan 0.000 0.409 106 L N 2.724 123.911 121.223 -0.060 0.000 2.341 106 L HA 0.637 4.978 4.340 0.000 0.000 0.267 106 L C -0.261 176.577 176.870 -0.054 0.000 1.009 106 L CA -0.420 54.385 54.840 -0.059 0.000 0.819 106 L CB 1.984 44.028 42.059 -0.026 0.000 1.323 106 L HN 0.452 nan 8.230 nan 0.000 0.425 107 R N 2.140 122.579 120.500 -0.100 0.000 2.514 107 R HA 0.776 5.116 4.340 0.000 0.000 0.301 107 R C -0.753 175.626 176.300 0.133 0.000 0.962 107 R CA -0.683 55.379 56.100 -0.063 0.000 0.882 107 R CB 2.078 32.148 30.300 -0.383 0.000 1.143 107 R HN 0.691 nan 8.270 nan 0.000 0.452 114 A N 1.514 124.402 122.820 0.114 0.000 2.009 114 A HA -0.250 4.070 4.320 0.000 0.000 0.222 114 A C 1.994 179.622 177.584 0.074 0.000 1.175 114 A CA 1.725 53.836 52.037 0.123 0.000 0.651 114 A CB -0.579 18.381 19.000 -0.067 0.000 0.815 114 A HN 0.407 nan 8.150 nan 0.000 0.459 115 Q N -0.896 118.929 119.800 0.042 0.000 2.234 115 Q HA -0.123 4.218 4.340 0.000 0.000 0.206 115 Q C 1.559 177.589 176.000 0.050 0.000 0.980 115 Q CA 1.557 57.380 55.803 0.032 0.000 0.869 115 Q CB -0.338 28.414 28.738 0.024 0.000 0.912 115 Q HN 1.008 nan 8.270 nan 0.000 0.436 116 I N -3.524 117.086 120.570 0.067 0.000 3.927 116 I HA 0.186 4.356 4.170 0.000 0.000 0.332 116 I C -0.253 175.913 176.117 0.082 0.000 1.485 116 I CA -0.345 60.994 61.300 0.065 0.000 1.131 116 I CB 0.341 38.375 38.000 0.058 0.000 1.092 116 I HN -0.014 nan 8.210 nan 0.000 0.410 117 L N 0.582 121.874 121.223 0.115 0.000 3.717 117 L HA -0.250 4.090 4.340 0.000 0.000 0.411 117 L C 0.069 177.016 176.870 0.129 0.000 1.233 117 L CA 0.613 55.543 54.840 0.151 0.000 0.917 117 L CB -2.231 39.899 42.059 0.117 0.000 1.902 117 L HN 0.640 nan 8.230 nan 0.000 0.894 118 Q N -0.461 119.418 119.800 0.132 0.000 2.144 118 Q HA 0.241 4.581 4.340 0.000 0.000 0.305 118 Q C 0.502 176.583 176.000 0.135 0.000 0.876 118 Q CA -0.044 55.825 55.803 0.110 0.000 1.130 118 Q CB 1.536 30.321 28.738 0.078 0.000 1.267 118 Q HN 0.400 nan 8.270 nan 0.000 0.433 119 S N 0.287 116.108 115.700 0.201 0.000 2.579 119 S HA 0.191 4.662 4.470 0.000 0.000 0.275 119 S C 0.120 174.858 174.600 0.229 0.000 1.345 119 S CA -0.096 58.242 58.200 0.230 0.000 1.031 119 S CB 0.692 64.127 63.200 0.392 0.000 0.892 119 S HN 0.230 nan 8.310 nan 0.000 0.529 120 S N 3.430 119.266 115.700 0.228 0.000 2.474 120 S HA 0.374 4.844 4.470 0.000 0.000 0.320 120 S C -0.659 174.225 174.600 0.472 0.000 1.067 120 S CA -0.685 57.730 58.200 0.358 0.000 1.127 120 S CB 1.026 64.326 63.200 0.168 0.000 0.971 120 S HN 0.741 nan 8.310 nan 0.000 0.472 121 T N 3.157 118.002 114.554 0.486 0.000 2.770 121 T HA 0.584 4.934 4.350 0.000 0.000 0.283 121 T C 0.279 175.033 174.700 0.091 0.000 0.988 121 T CA -0.474 61.819 62.100 0.322 0.000 0.957 121 T CB 1.308 70.321 68.868 0.241 0.000 0.930 121 T HN 0.632 nan 8.240 nan 0.000 0.443 122 A N 3.259 125.803 122.820 -0.461 0.000 2.371 122 A HA 0.730 5.050 4.320 0.000 0.000 0.257 122 A C -0.489 177.001 177.584 -0.157 0.000 1.089 122 A CA -0.477 51.058 52.037 -0.837 0.000 0.794 122 A CB 0.235 18.018 19.000 -2.028 0.000 1.029 122 A HN 0.714 nan 8.150 nan 0.000 0.488 123 L N 1.539 122.778 121.223 0.027 0.000 2.436 123 L HA 0.825 5.165 4.340 0.000 0.000 0.268 123 L C -0.311 176.665 176.870 0.177 0.000 0.974 123 L CA 0.343 55.277 54.840 0.157 0.000 0.826 123 L CB 2.281 44.372 42.059 0.054 0.000 1.291 123 L HN 0.817 nan 8.230 nan 0.000 0.406 124 T N 2.409 117.025 114.554 0.103 0.000 2.840 124 T HA 0.860 5.210 4.350 0.000 0.000 0.317 124 T C -0.963 173.677 174.700 -0.100 0.000 1.401 124 T CA -0.046 62.036 62.100 -0.030 0.000 1.028 124 T CB 1.530 70.330 68.868 -0.114 0.000 1.317 124 T HN 1.025 nan 8.240 nan 0.000 0.495 125 G N 1.925 110.671 108.800 -0.090 0.000 2.672 125 G HA2 0.574 4.534 3.960 0.000 0.000 0.292 125 G HA3 0.574 4.534 3.960 0.000 0.000 0.292 125 G C -0.660 174.188 174.900 -0.087 0.000 1.375 125 G CA -0.863 44.186 45.100 -0.085 0.000 0.890 125 G HN 0.882 nan 8.290 nan 0.000 0.476 126 N N -0.585 118.066 118.700 -0.081 0.000 2.322 126 N HA 0.405 5.145 4.740 0.000 0.000 0.270 126 N C 1.510 176.989 175.510 -0.051 0.000 1.286 126 N CA 0.209 53.216 53.050 -0.072 0.000 0.948 126 N CB 0.540 38.983 38.487 -0.073 0.000 1.164 126 N HN 0.583 nan 8.380 nan 0.000 0.551 127 A N -0.614 122.179 122.820 -0.044 0.000 2.070 127 A HA -0.005 4.315 4.320 0.000 0.000 0.220 127 A C 2.091 179.659 177.584 -0.027 0.000 1.159 127 A CA 0.774 52.792 52.037 -0.033 0.000 0.656 127 A CB -0.906 18.076 19.000 -0.030 0.000 0.800 127 A HN 0.604 nan 8.150 nan 0.000 0.453 128 L N -0.095 121.110 121.223 -0.029 0.000 2.599 128 L HA 0.041 4.381 4.340 0.000 0.000 0.230 128 L C -0.103 176.754 176.870 -0.022 0.000 1.141 128 L CA -0.131 54.695 54.840 -0.023 0.000 0.877 128 L CB 0.255 42.300 42.059 -0.023 0.000 1.009 128 L HN 0.094 nan 8.230 nan 0.000 0.447 129 V N 0.622 120.520 119.914 -0.026 0.000 2.372 129 V HA 0.106 4.226 4.120 0.000 0.000 0.261 129 V C 0.673 176.756 176.094 -0.018 0.000 1.055 129 V CA -0.599 61.687 62.300 -0.024 0.000 0.930 129 V CB 0.685 32.490 31.823 -0.030 0.000 1.031 129 V HN 0.306 nan 8.190 nan 0.000 0.479 130 S N 3.989 119.681 115.700 -0.014 0.000 2.580 130 S HA 0.048 4.518 4.470 0.000 0.000 0.266 130 S C 0.907 175.500 174.600 -0.011 0.000 1.354 130 S CA -0.418 57.775 58.200 -0.011 0.000 1.008 130 S CB 0.606 63.802 63.200 -0.007 0.000 0.898 130 S HN 0.731 nan 8.310 nan 0.000 0.555 131 Q N -0.033 119.762 119.800 -0.009 0.000 2.437 131 Q HA -0.120 4.221 4.340 0.000 0.000 0.210 131 Q C 2.066 178.061 176.000 -0.008 0.000 0.972 131 Q CA 0.762 56.559 55.803 -0.009 0.000 0.903 131 Q CB -0.052 28.681 28.738 -0.008 0.000 0.967 131 Q HN 0.829 nan 8.270 nan 0.000 0.486 132 E N 0.518 120.715 120.200 -0.006 0.000 2.028 132 E HA -0.198 4.152 4.350 0.000 0.000 0.191 132 E C 1.903 178.500 176.600 -0.005 0.000 0.988 132 E CA 0.768 57.166 56.400 -0.003 0.000 0.799 132 E CB 0.076 29.776 29.700 -0.001 0.000 0.755 132 E HN 0.235 nan 8.360 nan 0.000 0.447 133 L N 1.539 122.757 121.223 -0.007 0.000 2.027 133 L HA -0.158 4.182 4.340 0.000 0.000 0.206 133 L C 2.571 179.433 176.870 -0.013 0.000 1.074 133 L CA 1.949 56.782 54.840 -0.011 0.000 0.745 133 L CB -0.766 41.286 42.059 -0.013 0.000 0.898 133 L HN 0.165 nan 8.230 nan 0.000 0.433 134 Q N -0.904 118.888 119.800 -0.014 0.000 2.234 134 Q HA -0.203 4.137 4.340 0.000 0.000 0.206 134 Q C 2.028 178.019 176.000 -0.015 0.000 0.980 134 Q CA 1.768 57.562 55.803 -0.014 0.000 0.869 134 Q CB -0.124 28.606 28.738 -0.014 0.000 0.912 134 Q HN 0.653 nan 8.270 nan 0.000 0.436 135 A N 0.611 123.423 122.820 -0.012 0.000 1.872 135 A HA -0.127 4.193 4.320 0.000 0.000 0.214 135 A C 1.983 179.562 177.584 -0.008 0.000 1.187 135 A CA 1.169 53.199 52.037 -0.012 0.000 0.614 135 A CB -0.351 18.645 19.000 -0.007 0.000 0.826 135 A HN 0.327 nan 8.150 nan 0.000 0.442 136 R N -0.432 120.066 120.500 -0.003 0.000 2.096 136 R HA -0.084 4.256 4.340 0.000 0.000 0.235 136 R C 1.965 178.255 176.300 -0.017 0.000 1.127 136 R CA 1.507 57.607 56.100 0.001 0.000 0.968 136 R CB -0.622 29.675 30.300 -0.005 0.000 0.861 136 R HN 0.410 nan 8.270 nan 0.000 0.440 137 V N 0.929 120.830 119.914 -0.022 0.000 2.453 137 V HA -0.177 3.943 4.120 0.000 0.000 0.247 137 V C 2.464 178.542 176.094 -0.028 0.000 1.048 137 V CA 1.488 63.775 62.300 -0.021 0.000 1.049 137 V CB -0.555 31.262 31.823 -0.010 0.000 0.672 137 V HN 0.282 nan 8.190 nan 0.000 0.457 138 R N 0.097 120.577 120.500 -0.033 0.000 2.120 138 R HA -0.176 4.164 4.340 0.000 0.000 0.234 138 R C 1.942 178.198 176.300 -0.074 0.000 1.123 138 R CA 1.683 57.749 56.100 -0.057 0.000 0.975 138 R CB -0.248 30.023 30.300 -0.049 0.000 0.866 138 R HN 0.490 nan 8.270 nan 0.000 0.446 139 D N 0.326 120.703 120.400 -0.038 0.000 2.144 139 D HA -0.136 4.504 4.640 0.000 0.000 0.200 139 D C 1.798 178.082 176.300 -0.026 0.000 0.978 139 D CA 0.776 54.764 54.000 -0.020 0.000 0.833 139 D CB 0.059 40.880 40.800 0.036 0.000 0.961 139 D HN 0.147 nan 8.370 nan 0.000 0.470 140 L N 0.912 122.122 121.223 -0.021 0.000 2.017 140 L HA -0.147 4.193 4.340 0.000 0.000 0.208 140 L C 2.745 179.499 176.870 -0.194 0.000 1.073 140 L CA 1.765 56.602 54.840 -0.005 0.000 0.745 140 L CB -1.534 40.544 42.059 0.032 0.000 0.894 140 L HN 0.156 nan 8.230 nan 0.000 0.432 141 T N -4.674 109.685 114.554 -0.326 0.000 2.904 141 T HA -0.120 4.230 4.350 0.000 0.000 0.267 141 T C 1.561 175.785 174.700 -0.793 0.000 1.059 141 T CA 0.982 62.596 62.100 -0.809 0.000 1.137 141 T CB -0.350 68.294 68.868 -0.374 0.000 0.879 141 T HN 0.161 nan 8.240 nan 0.000 0.467 142 D N 1.938 122.110 120.400 -0.380 0.000 2.310 142 D HA -0.043 4.597 4.640 0.000 0.000 0.212 142 D C 2.386 178.559 176.300 -0.211 0.000 0.965 142 D CA 1.230 55.079 54.000 -0.252 0.000 0.879 142 D CB -0.262 40.452 40.800 -0.143 0.000 0.921 142 D HN 0.673 nan 8.370 nan 0.000 0.510 143 S N 0.082 115.648 115.700 -0.225 0.000 2.453 143 S HA -0.120 4.350 4.470 0.000 0.000 0.231 143 S C 1.247 175.873 174.600 0.042 0.000 1.005 143 S CA 0.256 58.426 58.200 -0.050 0.000 0.949 143 S CB -0.522 62.714 63.200 0.059 0.000 0.774 143 S HN 0.344 nan 8.310 nan 0.000 0.510 144 F N -0.868 119.108 119.950 0.043 0.000 2.764 144 F HA 0.816 5.343 4.527 0.000 0.000 0.310 144 F C 0.658 176.489 175.800 0.051 0.000 1.124 144 F CA -0.682 57.345 58.000 0.045 0.000 1.252 144 F CB 0.351 39.380 39.000 0.048 0.000 1.010 144 F HN 0.350 nan 8.300 nan 0.000 0.518 145 G N 0.035 108.827 108.800 -0.014 0.000 2.439 145 G HA2 0.307 4.267 3.960 0.000 0.000 0.186 145 G HA3 0.307 4.267 3.960 0.000 0.000 0.186 145 G C -1.401 173.471 174.900 -0.047 0.000 1.260 145 G CA -0.336 44.785 45.100 0.034 0.000 1.020 145 G HN 0.184 nan 8.290 nan 0.000 0.470 146 S N -0.463 115.241 115.700 0.007 0.000 2.681 146 S HA 0.826 5.296 4.470 0.000 0.000 0.299 146 S C -0.511 174.056 174.600 -0.055 0.000 1.113 146 S CA -0.259 57.902 58.200 -0.065 0.000 1.013 146 S CB 1.758 64.915 63.200 -0.071 0.000 1.076 146 S HN 0.777 nan 8.310 nan 0.000 0.534 147 T N 2.196 116.629 114.554 -0.201 0.000 2.824 147 T HA 0.562 4.912 4.350 0.000 0.000 0.282 147 T C -1.212 173.316 174.700 -0.288 0.000 0.993 147 T CA -0.261 61.759 62.100 -0.134 0.000 0.967 147 T CB 0.303 69.089 68.868 -0.136 0.000 0.960 147 T HN 0.356 nan 8.240 nan 0.000 0.441 148 F N 1.839 121.746 119.950 -0.071 0.000 2.426 148 F HA 0.321 4.848 4.527 0.000 0.000 0.348 148 F C 0.467 176.189 175.800 -0.130 0.000 1.124 148 F CA -1.032 56.920 58.000 -0.080 0.000 1.008 148 F CB 1.289 40.260 39.000 -0.048 0.000 1.139 148 F HN 0.415 nan 8.300 nan 0.000 0.452 149 D N 5.283 125.721 120.400 0.064 0.000 2.352 149 D HA 0.248 4.888 4.640 0.000 0.000 0.245 149 D C -0.218 176.121 176.300 0.065 0.000 1.224 149 D CA 0.317 54.343 54.000 0.043 0.000 0.879 149 D CB 0.994 41.807 40.800 0.021 0.000 1.057 149 D HN 0.138 nan 8.370 nan 0.000 0.491 150 I N 1.537 122.144 120.570 0.062 0.000 2.465 150 I HA 0.089 4.259 4.170 0.000 0.000 0.291 150 I C 0.843 177.061 176.117 0.168 0.000 1.014 150 I CA -0.814 60.525 61.300 0.064 0.000 1.093 150 I CB 1.722 39.617 38.000 -0.174 0.000 1.267 150 I HN 0.160 nan 8.210 nan 0.000 0.431 151 S N 4.503 120.282 115.700 0.132 0.000 2.592 151 S HA 0.198 4.668 4.470 0.000 0.000 0.271 151 S C 0.979 175.681 174.600 0.169 0.000 1.326 151 S CA -0.191 58.074 58.200 0.109 0.000 1.024 151 S CB 1.476 64.713 63.200 0.061 0.000 0.921 151 S HN 0.675 nan 8.310 nan 0.000 0.527 152 E N 1.788 122.015 120.200 0.046 0.000 2.118 152 E HA -0.221 4.129 4.350 0.000 0.000 0.195 152 E C 1.898 178.545 176.600 0.079 0.000 0.992 152 E CA 1.598 57.975 56.400 -0.038 0.000 0.804 152 E CB -0.169 29.419 29.700 -0.187 0.000 0.741 152 E HN 0.905 nan 8.360 nan 0.000 0.458 153 K N 0.037 120.474 120.400 0.063 0.000 2.281 153 K HA -0.151 4.169 4.320 0.000 0.000 0.203 153 K C 0.861 177.525 176.600 0.107 0.000 1.046 153 K CA 1.658 57.984 56.287 0.066 0.000 0.938 153 K CB 0.119 32.644 32.500 0.040 0.000 0.737 153 K HN -0.026 nan 8.250 nan 0.000 0.458 154 D N -0.439 120.055 120.400 0.157 0.000 2.363 154 D HA 0.072 4.712 4.640 0.000 0.000 0.214 154 D C 0.833 177.246 176.300 0.189 0.000 1.093 154 D CA -0.034 54.054 54.000 0.147 0.000 0.837 154 D CB 0.044 40.913 40.800 0.115 0.000 0.948 154 D HN 0.097 nan 8.370 nan 0.000 0.507 155 F N 1.701 121.672 119.950 0.034 0.000 2.186 155 F HA -0.126 4.401 4.527 0.000 0.000 0.299 155 F C 1.957 177.809 175.800 0.087 0.000 1.090 155 F CA 1.100 59.128 58.000 0.047 0.000 1.307 155 F CB 0.122 39.122 39.000 0.000 0.000 1.019 155 F HN -0.130 nan 8.300 nan 0.000 0.489 156 D N -0.879 119.643 120.400 0.202 0.000 2.117 156 D HA -0.131 4.509 4.640 0.000 0.000 0.197 156 D C 2.290 178.634 176.300 0.074 0.000 0.987 156 D CA 1.833 55.905 54.000 0.119 0.000 0.829 156 D CB -0.687 40.164 40.800 0.085 0.000 0.961 156 D HN 0.190 nan 8.370 nan 0.000 0.460 157 T N 0.387 114.982 114.554 0.068 0.000 2.708 157 T HA -0.144 4.206 4.350 0.000 0.000 0.266 157 T C 1.789 176.486 174.700 -0.004 0.000 1.037 157 T CA 0.623 62.739 62.100 0.027 0.000 1.146 157 T CB -0.595 68.290 68.868 0.029 0.000 0.865 157 T HN 0.123 nan 8.240 nan 0.000 0.435 158 F N 1.971 121.834 119.950 -0.145 0.000 2.154 158 F HA -0.208 4.319 4.527 0.000 0.000 0.301 158 F C 2.452 178.122 175.800 -0.217 0.000 1.087 158 F CA 1.354 59.209 58.000 -0.242 0.000 1.274 158 F CB -0.606 38.156 39.000 -0.397 0.000 1.009 158 F HN 0.084 nan 8.300 nan 0.000 0.485 159 T N 0.213 114.796 114.554 0.049 0.000 2.720 159 T HA -0.221 4.129 4.350 0.000 0.000 0.268 159 T C 2.170 176.828 174.700 -0.070 0.000 1.037 159 T CA 1.435 63.544 62.100 0.015 0.000 1.144 159 T CB -0.747 68.157 68.868 0.060 0.000 0.864 159 T HN 0.390 nan 8.240 nan 0.000 0.444 160 A N 0.959 123.746 122.820 -0.055 0.000 1.898 160 A HA 0.086 4.406 4.320 0.000 0.000 0.216 160 A C 2.296 179.807 177.584 -0.122 0.000 1.181 160 A CA 1.063 53.079 52.037 -0.035 0.000 0.620 160 A CB -0.717 18.294 19.000 0.018 0.000 0.819 160 A HN 0.467 nan 8.150 nan 0.000 0.442 161 L N -1.756 119.328 121.223 -0.233 0.000 2.156 161 L HA -0.054 4.286 4.340 0.000 0.000 0.208 161 L C 2.631 179.229 176.870 -0.452 0.000 1.095 161 L CA 1.117 55.764 54.840 -0.322 0.000 0.770 161 L CB -0.215 41.612 42.059 -0.387 0.000 0.914 161 L HN 0.485 nan 8.230 nan 0.000 0.439 162 A N -1.307 121.148 122.820 -0.608 0.000 2.066 162 A HA 0.297 4.617 4.320 0.000 0.000 0.198 162 A C 2.078 179.463 177.584 -0.331 0.000 1.405 162 A CA 0.623 52.304 52.037 -0.594 0.000 0.973 162 A CB -0.290 18.062 19.000 -1.081 0.000 1.026 162 A HN 0.291 nan 8.150 nan 0.000 0.474 163 G N -0.444 108.203 108.800 -0.254 0.000 2.408 163 G HA2 0.065 4.025 3.960 0.000 0.000 0.213 163 G HA3 0.065 4.025 3.960 0.000 0.000 0.213 163 G C 1.607 176.403 174.900 -0.173 0.000 1.177 163 G CA 1.387 46.412 45.100 -0.126 0.000 0.802 163 G HN 0.407 nan 8.290 nan 0.000 0.533 164 S N 0.944 116.505 115.700 -0.232 0.000 2.439 164 S HA -0.047 4.423 4.470 0.000 0.000 0.224 164 S C 2.681 176.851 174.600 -0.717 0.000 1.029 164 S CA 1.155 59.124 58.200 -0.385 0.000 0.946 164 S CB -0.052 62.980 63.200 -0.279 0.000 0.797 164 S HN 0.572 nan 8.310 nan 0.000 0.504 165 S N 2.467 117.847 115.700 -0.533 0.000 2.400 165 S HA -0.018 4.452 4.470 0.000 0.000 0.232 165 S C -0.946 173.382 174.600 -0.454 0.000 1.025 165 S CA 0.915 58.817 58.200 -0.496 0.000 0.993 165 S CB -1.785 61.270 63.200 -0.242 0.000 0.808 165 S HN 0.302 nan 8.310 nan 0.000 0.478 166 P HA -0.049 nan 4.420 nan 0.000 0.216 166 P C 1.729 178.767 177.300 -0.437 0.000 1.150 166 P CA 1.850 64.674 63.100 -0.459 0.000 0.843 166 P CB -0.331 31.215 31.700 -0.258 0.000 0.787 167 A N -1.608 121.040 122.820 -0.285 0.000 1.930 167 A HA -0.212 4.109 4.320 0.000 0.000 0.217 167 A C 1.869 179.478 177.584 0.041 0.000 1.175 167 A CA 1.426 53.422 52.037 -0.068 0.000 0.627 167 A CB -1.725 17.196 19.000 -0.133 0.000 0.815 167 A HN 0.125 nan 8.150 nan 0.000 0.443 168 Y N -0.214 120.064 120.300 -0.037 0.000 2.220 168 Y HA -0.018 4.532 4.550 0.000 0.000 0.291 168 Y C 2.152 178.039 175.900 -0.021 0.000 1.129 168 Y CA 0.157 58.242 58.100 -0.025 0.000 1.161 168 Y CB -1.112 37.309 38.460 -0.065 0.000 0.997 168 Y HN 0.207 nan 8.280 nan 0.000 0.522 169 I N -1.052 119.509 120.570 -0.015 0.000 2.163 169 I HA -0.363 3.807 4.170 0.000 0.000 0.243 169 I C 1.993 178.130 176.117 0.033 0.000 1.085 169 I CA 1.615 62.863 61.300 -0.087 0.000 1.347 169 I CB -0.584 37.223 38.000 -0.321 0.000 1.044 169 I HN 0.090 nan 8.210 nan 0.000 0.408 170 Y N -0.207 120.148 120.300 0.092 0.000 2.242 170 Y HA -0.189 4.361 4.550 0.000 0.000 0.291 170 Y C 2.255 178.213 175.900 0.097 0.000 1.137 170 Y CA 0.809 58.955 58.100 0.076 0.000 1.181 170 Y CB -0.800 37.679 38.460 0.033 0.000 0.989 170 Y HN 0.095 nan 8.280 nan 0.000 0.527 171 L N -1.033 120.348 121.223 0.265 0.000 2.083 171 L HA -0.194 4.146 4.340 0.000 0.000 0.209 171 L C 2.223 179.206 176.870 0.188 0.000 1.083 171 L CA 1.439 56.398 54.840 0.197 0.000 0.752 171 L CB -0.843 41.330 42.059 0.191 0.000 0.899 171 L HN 0.196 nan 8.230 nan 0.000 0.433 172 F N -0.235 119.754 119.950 0.066 0.000 2.113 172 F HA -0.191 4.336 4.527 0.000 0.000 0.297 172 F C 2.206 178.026 175.800 0.034 0.000 1.103 172 F CA 1.721 59.741 58.000 0.033 0.000 1.248 172 F CB -0.250 38.757 39.000 0.012 0.000 0.999 172 F HN 0.018 nan 8.300 nan 0.000 0.475 173 I N 0.342 120.985 120.570 0.122 0.000 2.163 173 I HA -0.310 3.860 4.170 0.000 0.000 0.243 173 I C 2.417 178.513 176.117 -0.036 0.000 1.085 173 I CA 1.882 63.198 61.300 0.026 0.000 1.347 173 I CB -0.528 37.571 38.000 0.166 0.000 1.044 173 I HN 0.174 nan 8.210 nan 0.000 0.408 174 E N 1.292 121.507 120.200 0.025 0.000 2.118 174 E HA -0.235 4.115 4.350 0.000 0.000 0.195 174 E C 2.043 178.613 176.600 -0.049 0.000 0.992 174 E CA 1.759 58.160 56.400 0.002 0.000 0.804 174 E CB -0.173 29.550 29.700 0.038 0.000 0.741 174 E HN 0.456 nan 8.360 nan 0.000 0.458 175 A N 0.240 123.007 122.820 -0.088 0.000 1.930 175 A HA -0.091 4.229 4.320 0.000 0.000 0.217 175 A C 2.307 179.788 177.584 -0.172 0.000 1.175 175 A CA 1.286 53.250 52.037 -0.122 0.000 0.627 175 A CB -0.648 18.269 19.000 -0.138 0.000 0.815 175 A HN 0.338 nan 8.150 nan 0.000 0.443 176 L N -0.801 120.264 121.223 -0.263 0.000 2.017 176 L HA -0.206 4.134 4.340 0.000 0.000 0.208 176 L C 3.119 179.914 176.870 -0.125 0.000 1.073 176 L CA 1.180 55.880 54.840 -0.233 0.000 0.745 176 L CB -0.544 41.342 42.059 -0.288 0.000 0.894 176 L HN 0.444 nan 8.230 nan 0.000 0.432 177 A N -0.492 122.272 122.820 -0.094 0.000 1.898 177 A HA -0.168 4.152 4.320 0.000 0.000 0.216 177 A C 2.315 179.871 177.584 -0.047 0.000 1.181 177 A CA 1.286 53.290 52.037 -0.056 0.000 0.620 177 A CB -0.286 18.692 19.000 -0.037 0.000 0.819 177 A HN 0.169 nan 8.150 nan 0.000 0.442 178 K N 0.023 120.394 120.400 -0.048 0.000 2.103 178 K HA -0.103 4.217 4.320 0.000 0.000 0.207 178 K C 2.248 178.823 176.600 -0.040 0.000 1.048 178 K CA 1.360 57.624 56.287 -0.038 0.000 0.930 178 K CB -0.755 31.724 32.500 -0.035 0.000 0.716 178 K HN 0.464 nan 8.250 nan 0.000 0.444 179 A N 0.942 123.730 122.820 -0.054 0.000 1.902 179 A HA -0.088 4.232 4.320 0.000 0.000 0.217 179 A C 2.489 180.049 177.584 -0.040 0.000 1.181 179 A CA 2.115 54.122 52.037 -0.050 0.000 0.623 179 A CB -1.142 17.817 19.000 -0.068 0.000 0.818 179 A HN 0.380 nan 8.150 nan 0.000 0.443 180 G N -0.316 108.458 108.800 -0.043 0.000 2.476 180 G HA2 -0.214 3.746 3.960 0.000 0.000 0.218 180 G HA3 -0.214 3.746 3.960 0.000 0.000 0.218 180 G C 1.539 176.425 174.900 -0.025 0.000 1.164 180 G CA 1.492 46.573 45.100 -0.032 0.000 0.768 180 G HN 0.346 nan 8.290 nan 0.000 0.560 181 V N 0.991 120.890 119.914 -0.025 0.000 2.287 181 V HA -0.200 3.920 4.120 0.000 0.000 0.248 181 V C 2.672 178.755 176.094 -0.017 0.000 1.053 181 V CA 2.356 64.645 62.300 -0.019 0.000 1.027 181 V CB -0.518 31.294 31.823 -0.019 0.000 0.646 181 V HN 0.473 nan 8.190 nan 0.000 0.447 182 K N 0.271 120.660 120.400 -0.019 0.000 2.113 182 K HA -0.207 4.113 4.320 0.000 0.000 0.208 182 K C 1.406 177.997 176.600 -0.015 0.000 1.047 182 K CA 1.818 58.095 56.287 -0.017 0.000 0.928 182 K CB -0.149 32.340 32.500 -0.019 0.000 0.716 182 K HN 0.477 nan 8.250 nan 0.000 0.446 183 N N -0.754 117.936 118.700 -0.016 0.000 2.279 183 N HA 0.061 4.801 4.740 0.000 0.000 0.226 183 N C 0.264 175.767 175.510 -0.012 0.000 1.126 183 N CA 0.804 53.846 53.050 -0.014 0.000 0.846 183 N CB 1.442 39.919 38.487 -0.015 0.000 1.050 183 N HN 0.484 nan 8.380 nan 0.000 0.502 184 G N 0.740 109.533 108.800 -0.012 0.000 2.184 184 G HA2 -0.196 3.764 3.960 0.000 0.000 0.206 184 G HA3 -0.196 3.764 3.960 0.000 0.000 0.206 184 G C -0.001 174.893 174.900 -0.010 0.000 0.995 184 G CA -0.510 44.584 45.100 -0.010 0.000 0.651 184 G HN 0.261 nan 8.290 nan 0.000 0.511 185 I N 2.388 122.950 120.570 -0.012 0.000 2.359 185 I HA 0.329 4.499 4.170 0.000 0.000 0.294 185 I C -1.988 174.121 176.117 -0.013 0.000 0.987 185 I CA -2.392 58.901 61.300 -0.012 0.000 1.225 185 I CB 1.679 39.671 38.000 -0.013 0.000 1.366 185 I HN -0.159 nan 8.210 nan 0.000 0.466 186 P HA -0.029 nan 4.420 nan 0.000 0.265 186 P C 0.353 177.646 177.300 -0.013 0.000 1.187 186 P CA -0.112 62.982 63.100 -0.011 0.000 0.766 186 P CB 0.710 32.405 31.700 -0.009 0.000 0.820 187 K N 4.032 124.424 120.400 -0.013 0.000 2.044 187 K HA -0.230 4.090 4.320 0.000 0.000 0.210 187 K C 1.840 178.431 176.600 -0.014 0.000 1.049 187 K CA 2.318 58.596 56.287 -0.015 0.000 0.927 187 K CB -1.100 31.391 32.500 -0.015 0.000 0.713 187 K HN 0.435 nan 8.250 nan 0.000 0.443 188 A N 0.444 123.257 122.820 -0.012 0.000 1.902 188 A HA -0.171 4.149 4.320 0.000 0.000 0.217 188 A C 2.095 179.673 177.584 -0.009 0.000 1.181 188 A CA 2.070 54.100 52.037 -0.011 0.000 0.623 188 A CB -0.602 18.392 19.000 -0.010 0.000 0.818 188 A HN 0.334 nan 8.150 nan 0.000 0.443 189 K N 0.255 120.649 120.400 -0.009 0.000 2.057 189 K HA 0.091 4.411 4.320 0.000 0.000 0.206 189 K C 1.984 178.579 176.600 -0.009 0.000 1.050 189 K CA 1.621 57.903 56.287 -0.008 0.000 0.935 189 K CB -0.675 31.820 32.500 -0.007 0.000 0.715 189 K HN 0.297 nan 8.250 nan 0.000 0.439 190 A N 0.435 123.247 122.820 -0.012 0.000 1.933 190 A HA -0.095 4.225 4.320 0.000 0.000 0.218 190 A C 2.078 179.653 177.584 -0.015 0.000 1.175 190 A CA 1.449 53.476 52.037 -0.016 0.000 0.628 190 A CB -0.640 18.346 19.000 -0.022 0.000 0.814 190 A HN 0.318 nan 8.150 nan 0.000 0.444 191 L N 0.052 121.268 121.223 -0.012 0.000 2.093 191 L HA -0.111 4.229 4.340 0.000 0.000 0.208 191 L C 2.315 179.186 176.870 0.002 0.000 1.085 191 L CA 2.370 57.206 54.840 -0.006 0.000 0.755 191 L CB -0.677 41.377 42.059 -0.007 0.000 0.904 191 L HN 0.640 nan 8.230 nan 0.000 0.435 192 E N -0.346 119.853 120.200 -0.001 0.000 2.031 192 E HA -0.250 4.100 4.350 0.000 0.000 0.193 192 E C 2.296 178.899 176.600 0.004 0.000 0.994 192 E CA 1.815 58.216 56.400 0.003 0.000 0.800 192 E CB -0.205 29.495 29.700 0.000 0.000 0.752 192 E HN 0.541 nan 8.360 nan 0.000 0.447 193 I N 0.526 121.096 120.570 -0.000 0.000 2.127 193 I HA -0.301 3.869 4.170 0.000 0.000 0.241 193 I C 2.510 178.628 176.117 0.002 0.000 1.075 193 I CA 1.021 62.321 61.300 -0.000 0.000 1.334 193 I CB -0.267 37.730 38.000 -0.005 0.000 1.040 193 I HN 0.081 nan 8.210 nan 0.000 0.405 194 V N 0.249 120.162 119.914 -0.002 0.000 2.307 194 V HA -0.269 3.851 4.120 0.000 0.000 0.245 194 V C 2.503 178.610 176.094 0.022 0.000 1.045 194 V CA 2.467 64.767 62.300 0.000 0.000 1.024 194 V CB -0.843 30.967 31.823 -0.021 0.000 0.651 194 V HN 0.477 nan 8.190 nan 0.000 0.449 195 T N -0.659 113.912 114.554 0.029 0.000 2.684 195 T HA -0.318 4.032 4.350 0.000 0.000 0.267 195 T C 1.901 176.622 174.700 0.035 0.000 1.036 195 T CA 2.069 64.197 62.100 0.047 0.000 1.148 195 T CB -0.262 68.634 68.868 0.048 0.000 0.863 195 T HN 0.537 nan 8.240 nan 0.000 0.436 196 Q N 0.117 119.930 119.800 0.023 0.000 2.124 196 Q HA -0.130 4.210 4.340 0.000 0.000 0.202 196 Q C 2.228 178.235 176.000 0.011 0.000 0.977 196 Q CA 1.479 57.292 55.803 0.016 0.000 0.850 196 Q CB -0.170 28.575 28.738 0.011 0.000 0.901 196 Q HN 0.447 nan 8.270 nan 0.000 0.429 197 T N 0.114 114.676 114.554 0.012 0.000 2.777 197 T HA -0.091 4.259 4.350 0.000 0.000 0.266 197 T C 1.853 176.557 174.700 0.006 0.000 1.040 197 T CA 1.247 63.351 62.100 0.007 0.000 1.141 197 T CB -0.146 68.727 68.868 0.009 0.000 0.868 197 T HN 0.092 nan 8.240 nan 0.000 0.444 198 V N 1.529 121.458 119.914 0.024 0.000 2.295 198 V HA -0.113 4.007 4.120 0.000 0.000 0.246 198 V C 2.412 178.504 176.094 -0.003 0.000 1.049 198 V CA 1.276 63.592 62.300 0.027 0.000 1.024 198 V CB -0.689 31.173 31.823 0.065 0.000 0.648 198 V HN 0.307 nan 8.190 nan 0.000 0.447 199 L N 0.863 122.091 121.223 0.007 0.000 1.990 199 L HA -0.205 4.135 4.340 0.000 0.000 0.213 199 L C 2.448 179.307 176.870 -0.018 0.000 1.072 199 L CA 2.658 57.498 54.840 -0.001 0.000 0.755 199 L CB -1.033 41.033 42.059 0.013 0.000 0.889 199 L HN 0.261 nan 8.230 nan 0.000 0.432 200 A N -2.024 120.785 122.820 -0.018 0.000 1.898 200 A HA -0.160 4.160 4.320 0.000 0.000 0.216 200 A C 2.380 179.926 177.584 -0.063 0.000 1.181 200 A CA 1.824 53.844 52.037 -0.027 0.000 0.620 200 A CB -0.890 18.101 19.000 -0.015 0.000 0.819 200 A HN 0.522 nan 8.150 nan 0.000 0.442 201 S N -0.166 115.486 115.700 -0.080 0.000 2.368 201 S HA -0.069 4.401 4.470 0.000 0.000 0.225 201 S C 2.248 176.725 174.600 -0.205 0.000 1.030 201 S CA 1.295 59.403 58.200 -0.154 0.000 0.999 201 S CB -0.385 62.740 63.200 -0.125 0.000 0.844 201 S HN 0.789 nan 8.310 nan 0.000 0.459 202 A N 0.446 123.185 122.820 -0.134 0.000 1.970 202 A HA 0.025 4.345 4.320 0.000 0.000 0.216 202 A C 2.221 179.745 177.584 -0.100 0.000 1.170 202 A CA 1.568 53.529 52.037 -0.128 0.000 0.645 202 A CB -0.796 18.150 19.000 -0.090 0.000 0.816 202 A HN 0.448 nan 8.150 nan 0.000 0.447 203 S N -0.018 115.638 115.700 -0.072 0.000 2.356 203 S HA -0.212 4.258 4.470 0.000 0.000 0.223 203 S C 1.982 176.555 174.600 -0.046 0.000 1.032 203 S CA 1.662 59.837 58.200 -0.042 0.000 1.005 203 S CB -0.608 62.579 63.200 -0.022 0.000 0.867 203 S HN 0.757 nan 8.310 nan 0.000 0.449 204 N N -0.028 118.622 118.700 -0.083 0.000 2.069 204 N HA -0.158 4.582 4.740 0.000 0.000 0.191 204 N C 1.886 177.343 175.510 -0.088 0.000 1.031 204 N CA 1.459 54.467 53.050 -0.070 0.000 0.852 204 N CB -0.260 38.151 38.487 -0.126 0.000 1.018 204 N HN 0.323 nan 8.380 nan 0.000 0.423 205 L N 2.070 123.109 121.223 -0.305 0.000 2.013 205 L HA -0.196 4.144 4.340 0.000 0.000 0.212 205 L C 2.282 179.162 176.870 0.017 0.000 1.073 205 L CA 1.812 56.531 54.840 -0.202 0.000 0.753 205 L CB -0.669 41.231 42.059 -0.266 0.000 0.890 205 L HN 0.123 nan 8.230 nan 0.000 0.432 206 K N -1.277 119.116 120.400 -0.012 0.000 2.057 206 K HA -0.161 4.159 4.320 0.000 0.000 0.207 206 K C 1.767 178.394 176.600 0.046 0.000 1.049 206 K CA 1.871 58.169 56.287 0.020 0.000 0.931 206 K CB -0.235 32.269 32.500 0.006 0.000 0.714 206 K HN 0.600 nan 8.250 nan 0.000 0.440 207 T N -1.765 112.819 114.554 0.050 0.000 3.113 207 T HA 0.046 4.396 4.350 0.000 0.000 0.256 207 T C 0.960 175.711 174.700 0.085 0.000 1.131 207 T CA 0.017 62.152 62.100 0.058 0.000 1.074 207 T CB 0.207 69.104 68.868 0.047 0.000 0.944 207 T HN 0.084 nan 8.240 nan 0.000 0.516 208 S N 0.960 116.741 115.700 0.136 0.000 2.687 208 S HA 0.464 4.934 4.470 0.000 0.000 0.283 208 S C 1.335 176.008 174.600 0.121 0.000 1.170 208 S CA -0.191 58.106 58.200 0.163 0.000 1.008 208 S CB 1.509 64.918 63.200 0.347 0.000 1.026 208 S HN 0.417 nan 8.310 nan 0.000 0.541 209 S N 1.751 117.491 115.700 0.067 0.000 2.548 209 S HA 0.201 4.671 4.470 0.000 0.000 0.215 209 S C 0.506 175.126 174.600 0.033 0.000 0.976 209 S CA -0.253 57.973 58.200 0.044 0.000 0.908 209 S CB -0.268 62.942 63.200 0.017 0.000 0.781 209 S HN 0.758 nan 8.310 nan 0.000 0.519 210 Q N 2.552 122.355 119.800 0.005 0.000 2.373 210 Q HA 0.334 4.674 4.340 0.000 0.000 0.255 210 Q C 0.229 176.297 176.000 0.113 0.000 0.980 210 Q CA -0.197 55.566 55.803 -0.065 0.000 0.882 210 Q CB 0.991 29.459 28.738 -0.449 0.000 1.249 210 Q HN 0.610 nan 8.270 nan 0.000 0.438 211 S N 1.296 117.052 115.700 0.093 0.000 2.645 211 S HA 0.203 4.673 4.470 0.000 0.000 0.266 211 S C -1.986 172.774 174.600 0.267 0.000 1.258 211 S CA -1.267 57.028 58.200 0.158 0.000 0.990 211 S CB 0.821 64.090 63.200 0.116 0.000 0.967 211 S HN 0.347 nan 8.310 nan 0.000 0.556 212 P HA -0.163 nan 4.420 nan 0.000 0.215 212 P C 1.352 178.701 177.300 0.081 0.000 1.157 212 P CA 1.487 64.652 63.100 0.108 0.000 0.874 212 P CB -0.135 31.529 31.700 -0.059 0.000 0.790 213 H N -0.822 118.307 119.070 0.098 0.000 2.423 213 H HA -0.085 4.471 4.556 0.000 0.000 0.297 213 H C 1.541 176.903 175.328 0.057 0.000 1.075 213 H CA 1.338 57.426 56.048 0.066 0.000 1.342 213 H CB -0.593 29.189 29.762 0.034 0.000 1.395 213 H HN 0.145 nan 8.280 nan 0.000 0.530 214 D N 0.391 120.878 120.400 0.146 0.000 2.092 214 D HA -0.153 4.487 4.640 0.000 0.000 0.193 214 D C 2.158 178.443 176.300 -0.026 0.000 0.994 214 D CA 0.925 54.932 54.000 0.010 0.000 0.828 214 D CB -0.661 40.082 40.800 -0.095 0.000 0.963 214 D HN 0.232 nan 8.370 nan 0.000 0.450 215 F N 0.939 120.899 119.950 0.017 0.000 2.126 215 F HA -0.113 4.414 4.527 0.000 0.000 0.299 215 F C 2.512 178.315 175.800 0.005 0.000 1.096 215 F CA 0.635 58.638 58.000 0.004 0.000 1.255 215 F CB -0.499 38.494 39.000 -0.011 0.000 0.997 215 F HN -0.058 nan 8.300 nan 0.000 0.479 216 I N -0.153 120.532 120.570 0.191 0.000 2.194 216 I HA -0.338 3.832 4.170 0.000 0.000 0.246 216 I C 2.044 178.220 176.117 0.099 0.000 1.093 216 I CA 1.475 62.841 61.300 0.111 0.000 1.355 216 I CB -0.501 37.536 38.000 0.063 0.000 1.046 216 I HN 0.082 nan 8.210 nan 0.000 0.413 217 D N 0.871 121.327 120.400 0.092 0.000 2.144 217 D HA -0.148 4.492 4.640 0.000 0.000 0.199 217 D C 2.237 178.559 176.300 0.036 0.000 0.984 217 D CA 1.574 55.608 54.000 0.057 0.000 0.834 217 D CB -0.129 40.694 40.800 0.037 0.000 0.955 217 D HN 0.378 nan 8.370 nan 0.000 0.465 218 A N 0.343 123.180 122.820 0.029 0.000 1.930 218 A HA -0.086 4.234 4.320 0.000 0.000 0.217 218 A C 2.323 179.936 177.584 0.048 0.000 1.175 218 A CA 0.757 52.806 52.037 0.020 0.000 0.627 218 A CB -0.517 18.477 19.000 -0.010 0.000 0.815 218 A HN 0.200 nan 8.150 nan 0.000 0.443 219 I N -0.676 119.939 120.570 0.075 0.000 2.500 219 I HA -0.130 4.040 4.170 0.000 0.000 0.252 219 I C 0.369 176.516 176.117 0.050 0.000 1.142 219 I CA 0.150 61.493 61.300 0.071 0.000 1.451 219 I CB -0.137 37.914 38.000 0.087 0.000 1.093 219 I HN 0.151 nan 8.210 nan 0.000 0.430 220 C N 2.695 122.024 119.300 0.048 0.000 2.305 220 C HA 0.184 4.644 4.460 0.000 0.000 0.378 220 C C 1.045 176.053 174.990 0.030 0.000 1.047 220 C CA -0.699 58.342 59.018 0.039 0.000 1.385 220 C CB -1.956 25.811 27.740 0.043 0.000 1.825 220 C HN 0.276 nan 8.230 nan 0.000 0.508 221 S N 4.811 120.527 115.700 0.026 0.000 2.549 221 S HA 0.126 4.596 4.470 0.000 0.000 0.286 221 S C -2.139 172.471 174.600 0.017 0.000 1.314 221 S CA -0.443 57.768 58.200 0.020 0.000 1.062 221 S CB 0.055 63.266 63.200 0.018 0.000 0.865 221 S HN 0.514 nan 8.310 nan 0.000 0.498 222 P HA 0.198 nan 4.420 nan 0.000 0.264 222 P C 0.907 178.214 177.300 0.011 0.000 1.193 222 P CA 0.667 63.775 63.100 0.012 0.000 0.763 222 P CB 0.084 31.789 31.700 0.010 0.000 0.810 223 G N 2.125 110.931 108.800 0.011 0.000 2.168 223 G HA2 -0.169 3.791 3.960 0.000 0.000 0.257 223 G HA3 -0.169 3.791 3.960 0.000 0.000 0.257 223 G C 0.617 175.524 174.900 0.011 0.000 0.997 223 G CA 0.034 45.140 45.100 0.010 0.000 0.708 223 G HN 0.881 nan 8.290 nan 0.000 0.520 224 G N -1.401 107.407 108.800 0.013 0.000 2.568 224 G HA2 0.629 4.589 3.960 0.000 0.000 0.293 224 G HA3 0.629 4.589 3.960 0.000 0.000 0.293 224 G C 1.259 176.167 174.900 0.014 0.000 1.347 224 G CA 0.911 46.019 45.100 0.013 0.000 1.039 224 G HN 1.001 nan 8.290 nan 0.000 0.523 225 T N -3.272 111.290 114.554 0.013 0.000 2.851 225 T HA -0.085 4.265 4.350 0.000 0.000 0.262 225 T C 2.208 176.918 174.700 0.016 0.000 1.043 225 T CA 2.060 64.168 62.100 0.012 0.000 1.140 225 T CB -0.773 68.101 68.868 0.010 0.000 0.872 225 T HN 0.301 nan 8.240 nan 0.000 0.446 226 T N 2.165 116.731 114.554 0.020 0.000 2.746 226 T HA 0.012 4.362 4.350 0.000 0.000 0.267 226 T C 1.807 176.523 174.700 0.027 0.000 1.039 226 T CA 1.280 63.394 62.100 0.025 0.000 1.142 226 T CB -0.503 68.383 68.868 0.030 0.000 0.866 226 T HN 0.310 nan 8.240 nan 0.000 0.444 227 I N 1.426 122.012 120.570 0.027 0.000 2.394 227 I HA 0.033 4.204 4.170 0.000 0.000 0.251 227 I C 2.406 178.538 176.117 0.024 0.000 1.136 227 I CA 0.614 61.931 61.300 0.028 0.000 1.425 227 I CB -0.615 37.401 38.000 0.027 0.000 1.079 227 I HN 0.168 nan 8.210 nan 0.000 0.425 228 A N 0.209 123.041 122.820 0.019 0.000 1.877 228 A HA -0.051 4.269 4.320 0.000 0.000 0.216 228 A C 2.425 180.019 177.584 0.017 0.000 1.186 228 A CA 1.596 53.642 52.037 0.016 0.000 0.620 228 A CB -1.680 17.328 19.000 0.012 0.000 0.822 228 A HN 0.470 nan 8.150 nan 0.000 0.443 229 G N -0.632 108.178 108.800 0.018 0.000 2.408 229 G HA2 0.115 4.075 3.960 0.000 0.000 0.217 229 G HA3 0.115 4.075 3.960 0.000 0.000 0.217 229 G C 0.855 175.771 174.900 0.027 0.000 1.150 229 G CA 0.822 45.933 45.100 0.019 0.000 0.776 229 G HN 0.456 nan 8.290 nan 0.000 0.542 233 L N 1.529 122.770 121.223 0.030 0.000 2.042 233 L HA -0.111 4.229 4.340 0.000 0.000 0.210 233 L C 2.012 178.901 176.870 0.032 0.000 1.076 233 L CA 1.661 56.524 54.840 0.038 0.000 0.749 233 L CB -0.349 41.742 42.059 0.053 0.000 0.893 233 L HN 0.202 nan 8.230 nan 0.000 0.432 234 E N -0.124 120.095 120.200 0.031 0.000 2.072 234 E HA -0.216 4.134 4.350 0.000 0.000 0.191 234 E C 2.179 178.791 176.600 0.019 0.000 0.985 234 E CA 0.823 57.240 56.400 0.027 0.000 0.801 234 E CB -0.196 29.522 29.700 0.030 0.000 0.750 234 E HN 0.378 nan 8.360 nan 0.000 0.452 235 R N 0.586 121.096 120.500 0.017 0.000 2.103 235 R HA -0.094 4.246 4.340 0.000 0.000 0.242 235 R C 2.170 178.476 176.300 0.010 0.000 1.142 235 R CA 1.151 57.258 56.100 0.012 0.000 0.960 235 R CB -0.105 30.202 30.300 0.011 0.000 0.858 235 R HN 0.133 nan 8.270 nan 0.000 0.439 236 L N -0.990 120.241 121.223 0.012 0.000 2.607 236 L HA 0.263 4.603 4.340 0.000 0.000 0.228 236 L C 0.811 177.687 176.870 0.010 0.000 1.123 236 L CA 0.377 55.222 54.840 0.010 0.000 0.890 236 L CB 0.793 42.858 42.059 0.011 0.000 1.103 236 L HN 0.574 nan 8.230 nan 0.000 0.468 237 G N 0.687 109.494 108.800 0.012 0.000 2.203 237 G HA2 -0.281 3.679 3.960 0.000 0.000 0.231 237 G HA3 -0.281 3.679 3.960 0.000 0.000 0.231 237 G C 0.624 175.528 174.900 0.006 0.000 1.058 237 G CA 0.312 45.416 45.100 0.007 0.000 0.781 237 G HN 0.232 nan 8.290 nan 0.000 0.496 238 L N 0.369 121.602 121.223 0.018 0.000 2.010 238 L HA -0.107 4.234 4.340 0.000 0.000 0.219 238 L C 2.781 179.647 176.870 -0.007 0.000 1.077 238 L CA 3.626 58.478 54.840 0.020 0.000 0.773 238 L CB -0.818 41.268 42.059 0.045 0.000 0.892 238 L HN 0.366 nan 8.230 nan 0.000 0.436 239 T N -0.169 114.381 114.554 -0.007 0.000 2.708 239 T HA -0.159 4.191 4.350 0.000 0.000 0.266 239 T C 1.910 176.595 174.700 -0.026 0.000 1.037 239 T CA 1.431 63.519 62.100 -0.019 0.000 1.146 239 T CB -0.694 68.175 68.868 0.003 0.000 0.865 239 T HN 0.566 nan 8.240 nan 0.000 0.435 240 A N 1.255 124.065 122.820 -0.018 0.000 1.940 240 A HA -0.165 4.155 4.320 0.000 0.000 0.219 240 A C 2.555 180.117 177.584 -0.037 0.000 1.176 240 A CA 2.204 54.227 52.037 -0.023 0.000 0.631 240 A CB -1.305 17.686 19.000 -0.015 0.000 0.814 240 A HN 0.475 nan 8.150 nan 0.000 0.446 241 T N -0.538 113.993 114.554 -0.038 0.000 2.737 241 T HA -0.096 4.254 4.350 0.000 0.000 0.265 241 T C 1.901 176.547 174.700 -0.090 0.000 1.038 241 T CA 1.531 63.599 62.100 -0.053 0.000 1.144 241 T CB -0.377 68.470 68.868 -0.035 0.000 0.866 241 T HN 0.165 nan 8.240 nan 0.000 0.434 242 V N 1.231 121.090 119.914 -0.091 0.000 2.295 242 V HA -0.168 3.952 4.120 0.000 0.000 0.246 242 V C 2.700 178.720 176.094 -0.123 0.000 1.049 242 V CA 2.027 64.249 62.300 -0.130 0.000 1.024 242 V CB -0.809 30.944 31.823 -0.115 0.000 0.648 242 V HN 0.497 nan 8.190 nan 0.000 0.447 243 S N -0.734 114.916 115.700 -0.084 0.000 2.356 243 S HA -0.227 4.244 4.470 0.000 0.000 0.223 243 S C 2.325 176.885 174.600 -0.067 0.000 1.032 243 S CA 2.111 60.272 58.200 -0.066 0.000 1.005 243 S CB -0.392 62.781 63.200 -0.045 0.000 0.867 243 S HN 0.573 nan 8.310 nan 0.000 0.449 244 S N 0.581 116.240 115.700 -0.069 0.000 2.382 244 S HA 0.003 4.473 4.470 0.000 0.000 0.228 244 S C 2.062 176.607 174.600 -0.092 0.000 1.027 244 S CA 1.374 59.535 58.200 -0.065 0.000 0.991 244 S CB -0.741 62.426 63.200 -0.056 0.000 0.823 244 S HN 0.687 nan 8.310 nan 0.000 0.469 245 A N 1.807 124.539 122.820 -0.147 0.000 1.902 245 A HA -0.004 4.316 4.320 0.000 0.000 0.217 245 A C 2.077 179.550 177.584 -0.185 0.000 1.181 245 A CA 1.416 53.313 52.037 -0.234 0.000 0.623 245 A CB -0.632 18.104 19.000 -0.441 0.000 0.818 245 A HN 0.563 nan 8.150 nan 0.000 0.443 246 I N 0.441 120.932 120.570 -0.133 0.000 2.202 246 I HA -0.187 3.983 4.170 0.000 0.000 0.242 246 I C 1.831 177.935 176.117 -0.021 0.000 1.091 246 I CA 1.587 62.862 61.300 -0.041 0.000 1.368 246 I CB -1.558 36.422 38.000 -0.033 0.000 1.058 246 I HN 0.267 nan 8.210 nan 0.000 0.410 247 D N 1.101 121.481 120.400 -0.034 0.000 2.133 247 D HA -0.182 4.458 4.640 0.000 0.000 0.195 247 D C 2.179 178.471 176.300 -0.012 0.000 0.997 247 D CA 1.125 55.113 54.000 -0.020 0.000 0.840 247 D CB -0.100 40.685 40.800 -0.023 0.000 0.947 247 D HN 0.181 nan 8.370 nan 0.000 0.452 248 K N 0.085 120.471 120.400 -0.024 0.000 2.097 248 K HA -0.022 4.298 4.320 0.000 0.000 0.205 248 K C 2.154 178.761 176.600 0.011 0.000 1.050 248 K CA 0.810 57.090 56.287 -0.012 0.000 0.938 248 K CB -0.773 31.711 32.500 -0.026 0.000 0.718 248 K HN 0.186 nan 8.250 nan 0.000 0.442 249 T N 2.117 116.687 114.554 0.027 0.000 2.746 249 T HA -0.074 4.276 4.350 0.000 0.000 0.267 249 T C 2.088 176.814 174.700 0.045 0.000 1.039 249 T CA 1.126 63.266 62.100 0.067 0.000 1.142 249 T CB -0.152 68.795 68.868 0.132 0.000 0.866 249 T HN 0.131 nan 8.240 nan 0.000 0.444 250 I N 1.169 121.758 120.570 0.031 0.000 2.202 250 I HA -0.142 4.028 4.170 0.000 0.000 0.242 250 I C 2.334 178.464 176.117 0.023 0.000 1.091 250 I CA 1.112 62.428 61.300 0.027 0.000 1.368 250 I CB -0.422 37.590 38.000 0.020 0.000 1.058 250 I HN 0.102 nan 8.210 nan 0.000 0.410 251 D N 1.037 121.447 120.400 0.016 0.000 2.133 251 D HA -0.245 4.395 4.640 0.000 0.000 0.195 251 D C 2.045 178.354 176.300 0.015 0.000 0.997 251 D CA 1.429 55.436 54.000 0.012 0.000 0.840 251 D CB -0.182 40.622 40.800 0.007 0.000 0.947 251 D HN 0.137 nan 8.370 nan 0.000 0.452 252 K N 0.842 121.253 120.400 0.019 0.000 2.062 252 K HA 0.044 4.364 4.320 0.000 0.000 0.205 252 K C 1.851 178.462 176.600 0.018 0.000 1.051 252 K CA 1.356 57.654 56.287 0.020 0.000 0.941 252 K CB -0.533 31.982 32.500 0.026 0.000 0.719 252 K HN 0.006 nan 8.250 nan 0.000 0.440 253 A N 1.265 124.099 122.820 0.024 0.000 1.873 253 A HA -0.267 4.053 4.320 0.000 0.000 0.218 253 A C 2.015 179.610 177.584 0.018 0.000 1.193 253 A CA 2.287 54.338 52.037 0.024 0.000 0.629 253 A CB -0.649 18.374 19.000 0.039 0.000 0.826 253 A HN 0.410 nan 8.150 nan 0.000 0.447 254 K N -0.050 120.361 120.400 0.020 0.000 2.044 254 K HA -0.182 4.138 4.320 0.000 0.000 0.210 254 K C 2.421 179.026 176.600 0.009 0.000 1.049 254 K CA 1.915 58.211 56.287 0.014 0.000 0.927 254 K CB -0.276 32.232 32.500 0.014 0.000 0.713 254 K HN 0.685 nan 8.250 nan 0.000 0.443 255 S N 0.619 116.325 115.700 0.010 0.000 2.461 255 S HA -0.001 4.469 4.470 0.000 0.000 0.228 255 S C 1.117 175.722 174.600 0.008 0.000 1.005 255 S CA -0.004 58.201 58.200 0.009 0.000 0.942 255 S CB -0.337 62.870 63.200 0.010 0.000 0.776 255 S HN 0.085 nan 8.310 nan 0.000 0.514 256 L N 0.000 121.225 121.223 0.003 0.000 2.949 256 L HA 0.000 4.340 4.340 0.000 0.000 0.249 256 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 256 L CB 0.000 42.047 42.059 -0.021 0.000 0.961 256 L HN 0.000 nan 8.230 nan 0.000 0.502