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 2i3c_1_B DATA FIRST_RESID 9 DATA SEQUENCE EHIQKVAIFG GTHGNELTGV FLVKHWLENG AEIQRTGLEV KPFITNPRAV DATA SEQUENCE KKCTRYIDCD LNRIFDLENL GKKXSEDLPY EVRRAQEINH LFGPKDSEDS DATA SEQUENCE YDIIFDLHNT TSNXGCTLIL EDSRNNFLIQ XFHYIKTSLA PLPCYVYLIE DATA SEQUENCE HPSLKYATTR SIAKYPVGIE VGPQPQGVLR ADILDQXRKX IKHALDFIHH DATA SEQUENCE FNEGKEFPPC AIEVYKIIEK VDYPRDENGE IAAIIHPNLQ DQDWKPLHPG DATA SEQUENCE DPXFLTLDGK TIPLGGDCTV YPVFVNEAAY YEKKEAFAKT TKLTLNAKSI DATA SEQUENCE RC 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 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.742 176.600 0.236 0.000 1.382 9 E CA 0.000 56.502 56.400 0.170 0.000 0.976 9 E CB 0.000 29.765 29.700 0.109 0.000 0.812 10 H N 3.788 122.911 119.070 0.087 0.000 3.125 10 H HA 0.038 4.595 4.556 0.002 0.000 0.310 10 H C -0.190 175.199 175.328 0.102 0.000 0.980 10 H CA 0.495 56.601 56.048 0.098 0.000 1.422 10 H CB 0.569 30.344 29.762 0.022 0.000 1.432 10 H HN 0.416 nan 8.280 nan 0.000 0.577 11 I N 6.373 126.843 120.570 -0.166 0.000 2.337 11 I HA -0.052 4.120 4.170 0.003 0.000 0.291 11 I C 1.211 177.258 176.117 -0.116 0.000 1.046 11 I CA 0.098 61.322 61.300 -0.127 0.000 1.324 11 I CB 1.387 39.320 38.000 -0.110 0.000 1.409 11 I HN 0.677 nan 8.210 nan 0.000 0.494 12 Q N 5.072 124.864 119.800 -0.013 0.000 2.389 12 Q HA 0.175 4.517 4.340 0.003 0.000 0.201 12 Q C 0.168 176.115 176.000 -0.089 0.000 0.956 12 Q CA 0.540 56.350 55.803 0.010 0.000 0.871 12 Q CB 0.536 29.281 28.738 0.012 0.000 0.990 12 Q HN 0.500 nan 8.270 nan 0.000 0.554 13 K N 1.671 121.949 120.400 -0.204 0.000 2.263 13 K HA 0.470 4.791 4.320 0.003 0.000 0.272 13 K C -1.100 175.349 176.600 -0.252 0.000 1.033 13 K CA -0.211 55.789 56.287 -0.478 0.000 0.884 13 K CB 1.949 33.849 32.500 -1.001 0.000 1.107 13 K HN -0.119 nan 8.250 nan 0.000 0.460 14 V N 2.029 121.943 119.914 -0.001 0.000 2.588 14 V HA 0.619 4.740 4.120 0.003 0.000 0.304 14 V C -0.574 175.769 176.094 0.415 0.000 1.042 14 V CA -0.945 61.487 62.300 0.219 0.000 0.877 14 V CB 1.671 33.596 31.823 0.171 0.000 0.996 14 V HN 0.873 nan 8.190 nan 0.000 0.425 15 A N 5.164 128.159 122.820 0.291 0.000 2.374 15 A HA 0.946 5.268 4.320 0.003 0.000 0.317 15 A C -0.940 176.623 177.584 -0.035 0.000 1.094 15 A CA -0.617 51.464 52.037 0.073 0.000 0.765 15 A CB 1.251 20.020 19.000 -0.384 0.000 1.268 15 A HN 0.775 nan 8.150 nan 0.000 0.438 16 I N 2.424 123.054 120.570 0.100 0.000 2.390 16 I HA 0.316 4.488 4.170 0.003 0.000 0.283 16 I C -1.234 175.060 176.117 0.295 0.000 1.016 16 I CA -0.249 61.170 61.300 0.199 0.000 1.151 16 I CB 0.920 39.083 38.000 0.273 0.000 1.293 16 I HN 0.414 nan 8.210 nan 0.000 0.458 17 F N 3.955 123.958 119.950 0.088 0.000 2.404 17 F HA 0.660 5.188 4.527 0.002 0.000 0.345 17 F C 0.923 176.741 175.800 0.031 0.000 1.110 17 F CA -1.246 56.775 58.000 0.035 0.000 1.130 17 F CB 1.473 40.439 39.000 -0.057 0.000 1.129 17 F HN 0.355 nan 8.300 nan 0.000 0.500 18 G N -0.162 108.756 108.800 0.197 0.000 2.533 18 G HA2 0.500 4.461 3.960 0.003 0.000 0.304 18 G HA3 0.500 4.461 3.960 0.003 0.000 0.304 18 G C 0.310 175.198 174.900 -0.021 0.000 1.263 18 G CA -0.461 44.676 45.100 0.061 0.000 0.964 18 G HN 1.100 nan 8.290 nan 0.000 0.479 19 G N -0.467 108.314 108.800 -0.031 0.000 2.176 19 G HA2 -0.264 3.697 3.960 0.003 0.000 0.252 19 G HA3 -0.264 3.697 3.960 0.003 0.000 0.252 19 G C 1.115 176.004 174.900 -0.018 0.000 1.024 19 G CA 1.114 46.203 45.100 -0.017 0.000 0.755 19 G HN 1.001 nan 8.290 nan 0.000 0.507 20 T N -0.463 114.040 114.554 -0.084 0.000 2.746 20 T HA -0.017 4.334 4.350 0.003 0.000 0.267 20 T C 1.002 175.687 174.700 -0.024 0.000 1.039 20 T CA 1.671 63.715 62.100 -0.093 0.000 1.142 20 T CB -0.077 68.687 68.868 -0.174 0.000 0.866 20 T HN 0.737 nan 8.240 nan 0.000 0.444 21 H N -0.700 118.474 119.070 0.175 0.000 2.551 21 H HA 0.448 5.005 4.556 0.002 0.000 0.321 21 H C 1.284 176.683 175.328 0.118 0.000 1.028 21 H CA -0.704 55.459 56.048 0.193 0.000 1.215 21 H CB 1.411 31.323 29.762 0.250 0.000 1.414 21 H HN 0.200 nan 8.280 nan 0.000 0.480 22 G N 2.243 111.174 108.800 0.219 0.000 2.535 22 G HA2 -0.249 3.713 3.960 0.003 0.000 0.218 22 G HA3 -0.249 3.713 3.960 0.003 0.000 0.218 22 G C 0.997 175.951 174.900 0.090 0.000 1.122 22 G CA 0.551 45.722 45.100 0.119 0.000 0.769 22 G HN 0.668 nan 8.290 nan 0.000 0.549 23 N N -0.089 118.671 118.700 0.101 0.000 2.204 23 N HA 0.080 4.821 4.740 0.003 0.000 0.219 23 N C -0.156 175.401 175.510 0.078 0.000 1.151 23 N CA -0.253 52.836 53.050 0.064 0.000 0.867 23 N CB 0.257 38.759 38.487 0.025 0.000 1.043 23 N HN 0.192 nan 8.380 nan 0.000 0.516 24 E N 0.896 121.170 120.200 0.122 0.000 1.963 24 E HA 0.250 4.601 4.350 0.003 0.000 0.274 24 E C 0.634 177.293 176.600 0.099 0.000 1.061 24 E CA -0.200 56.274 56.400 0.124 0.000 0.847 24 E CB 0.933 30.752 29.700 0.199 0.000 1.083 24 E HN 0.206 nan 8.360 nan 0.000 0.402 25 L N 1.852 123.124 121.223 0.082 0.000 2.375 25 L HA -0.055 4.287 4.340 0.003 0.000 0.215 25 L C 1.887 178.830 176.870 0.121 0.000 1.108 25 L CA 0.572 55.480 54.840 0.113 0.000 0.830 25 L CB -0.089 42.033 42.059 0.105 0.000 0.959 25 L HN 0.519 nan 8.230 nan 0.000 0.457 26 T N 0.189 114.777 114.554 0.056 0.000 2.652 26 T HA -0.177 4.174 4.350 0.003 0.000 0.267 26 T C 1.911 176.641 174.700 0.049 0.000 1.039 26 T CA 1.675 63.793 62.100 0.030 0.000 1.153 26 T CB -0.579 68.299 68.868 0.017 0.000 0.863 26 T HN 0.540 nan 8.240 nan 0.000 0.428 27 G N 1.003 109.833 108.800 0.048 0.000 2.469 27 G HA2 -0.200 3.761 3.960 0.003 0.000 0.219 27 G HA3 -0.200 3.761 3.960 0.003 0.000 0.219 27 G C 1.713 176.623 174.900 0.018 0.000 1.150 27 G CA 1.065 46.185 45.100 0.034 0.000 0.763 27 G HN 0.454 nan 8.290 nan 0.000 0.561 28 V N -0.071 119.870 119.914 0.045 0.000 2.343 28 V HA -0.095 4.027 4.120 0.003 0.000 0.247 28 V C 2.407 178.469 176.094 -0.053 0.000 1.051 28 V CA 1.523 63.827 62.300 0.006 0.000 1.036 28 V CB -0.582 31.262 31.823 0.036 0.000 0.654 28 V HN 0.297 nan 8.190 nan 0.000 0.451 29 F N -0.121 119.757 119.950 -0.119 0.000 2.113 29 F HA -0.105 4.423 4.527 0.002 0.000 0.297 29 F C 2.126 177.771 175.800 -0.258 0.000 1.103 29 F CA 1.575 59.482 58.000 -0.155 0.000 1.248 29 F CB -0.375 38.537 39.000 -0.147 0.000 0.999 29 F HN 0.011 nan 8.300 nan 0.000 0.475 30 L N -0.883 120.216 121.223 -0.207 0.000 1.955 30 L HA -0.274 4.068 4.340 0.003 0.000 0.213 30 L C 2.378 178.805 176.870 -0.740 0.000 1.072 30 L CA 1.255 55.628 54.840 -0.779 0.000 0.755 30 L CB -1.134 40.349 42.059 -0.960 0.000 0.888 30 L HN -0.077 nan 8.230 nan 0.000 0.432 31 V N -0.121 119.632 119.914 -0.268 0.000 2.324 31 V HA -0.326 3.795 4.120 0.003 0.000 0.250 31 V C 2.527 178.621 176.094 0.000 0.000 1.060 31 V CA 1.844 64.171 62.300 0.046 0.000 1.042 31 V CB -0.604 31.289 31.823 0.116 0.000 0.650 31 V HN 0.425 nan 8.190 nan 0.000 0.450 32 K N -0.844 119.491 120.400 -0.108 0.000 2.097 32 K HA -0.214 4.108 4.320 0.003 0.000 0.205 32 K C 2.214 178.786 176.600 -0.046 0.000 1.050 32 K CA 1.693 57.917 56.287 -0.105 0.000 0.938 32 K CB -0.305 32.063 32.500 -0.221 0.000 0.718 32 K HN 0.568 nan 8.250 nan 0.000 0.442 33 H N -0.264 118.684 119.070 -0.203 0.000 2.389 33 H HA -0.127 4.430 4.556 0.002 0.000 0.299 33 H C 1.547 176.894 175.328 0.031 0.000 1.081 33 H CA 1.512 57.477 56.048 -0.139 0.000 1.345 33 H CB -0.014 29.601 29.762 -0.245 0.000 1.393 33 H HN 0.222 nan 8.280 nan 0.000 0.520 34 W N 0.524 121.782 121.300 -0.071 0.000 2.436 34 W HA -0.012 4.649 4.660 0.002 0.000 0.284 34 W C 2.081 178.563 176.519 -0.063 0.000 1.225 34 W CA 0.385 57.664 57.345 -0.111 0.000 1.271 34 W CB -0.897 28.564 29.460 0.001 0.000 1.114 34 W HN 0.260 nan 8.180 nan 0.000 0.559 35 L N -0.015 121.318 121.223 0.184 0.000 2.353 35 L HA -0.169 4.172 4.340 0.003 0.000 0.220 35 L C 1.889 178.799 176.870 0.067 0.000 1.133 35 L CA 1.256 56.170 54.840 0.124 0.000 0.798 35 L CB -0.354 41.762 42.059 0.096 0.000 0.922 35 L HN -0.041 nan 8.230 nan 0.000 0.445 36 E N -1.080 119.134 120.200 0.023 0.000 2.290 36 E HA 0.020 4.371 4.350 0.003 0.000 0.197 36 E C 0.242 176.831 176.600 -0.017 0.000 0.948 36 E CA 0.050 56.453 56.400 0.006 0.000 0.895 36 E CB 0.513 30.220 29.700 0.011 0.000 0.865 36 E HN 0.134 nan 8.360 nan 0.000 0.486 37 N N -0.738 117.916 118.700 -0.077 0.000 2.629 37 N HA 0.128 4.869 4.740 0.003 0.000 0.277 37 N C -0.198 175.300 175.510 -0.020 0.000 1.188 37 N CA -0.136 52.878 53.050 -0.059 0.000 0.835 37 N CB 1.356 39.801 38.487 -0.070 0.000 1.420 37 N HN 0.033 nan 8.380 nan 0.000 0.542 38 G N 1.388 110.197 108.800 0.015 0.000 2.920 38 G HA2 0.131 4.092 3.960 0.003 0.000 0.208 38 G HA3 0.131 4.092 3.960 0.003 0.000 0.208 38 G C 1.301 176.152 174.900 -0.082 0.000 1.159 38 G CA 0.529 45.620 45.100 -0.015 0.000 0.784 38 G HN 0.676 nan 8.290 nan 0.000 0.535 39 A N 1.413 124.212 122.820 -0.035 0.000 1.896 39 A HA -0.236 4.086 4.320 0.003 0.000 0.220 39 A C 2.074 179.612 177.584 -0.076 0.000 1.206 39 A CA 2.139 54.153 52.037 -0.038 0.000 0.647 39 A CB -0.555 18.445 19.000 -0.001 0.000 0.828 39 A HN 0.488 nan 8.150 nan 0.000 0.455 40 E N 0.021 120.186 120.200 -0.057 0.000 2.160 40 E HA -0.182 4.169 4.350 0.003 0.000 0.195 40 E C 1.606 178.044 176.600 -0.269 0.000 0.991 40 E CA 1.550 57.898 56.400 -0.086 0.000 0.810 40 E CB -0.298 29.461 29.700 0.098 0.000 0.742 40 E HN 0.842 nan 8.360 nan 0.000 0.466 41 I N -1.339 118.958 120.570 -0.455 0.000 3.956 41 I HA 0.179 4.350 4.170 0.003 0.000 0.333 41 I C 0.017 175.970 176.117 -0.274 0.000 1.302 41 I CA -0.629 60.364 61.300 -0.512 0.000 1.122 41 I CB 0.368 37.848 38.000 -0.867 0.000 1.013 41 I HN -0.167 nan 8.210 nan 0.000 0.405 42 Q N 2.433 122.118 119.800 -0.190 0.000 2.259 42 Q HA 0.505 4.847 4.340 0.003 0.000 0.246 42 Q C -0.461 175.456 176.000 -0.138 0.000 0.920 42 Q CA -0.043 55.687 55.803 -0.121 0.000 0.895 42 Q CB 1.371 30.061 28.738 -0.081 0.000 1.220 42 Q HN 0.256 nan 8.270 nan 0.000 0.439 43 R N 0.253 120.675 120.500 -0.131 0.000 2.750 43 R HA 0.383 4.724 4.340 0.003 0.000 0.281 43 R C -0.616 175.574 176.300 -0.185 0.000 0.972 43 R CA -0.676 55.283 56.100 -0.234 0.000 0.912 43 R CB 1.266 31.402 30.300 -0.273 0.000 1.187 43 R HN 0.768 nan 8.270 nan 0.000 0.464 44 T N -1.386 113.015 114.554 -0.254 0.000 2.871 44 T HA 0.223 4.574 4.350 0.003 0.000 0.296 44 T C 1.096 175.834 174.700 0.062 0.000 0.998 44 T CA 0.533 62.593 62.100 -0.066 0.000 1.162 44 T CB 0.388 69.248 68.868 -0.014 0.000 0.947 44 T HN 0.814 nan 8.240 nan 0.000 0.536 45 G N 1.658 110.500 108.800 0.070 0.000 2.221 45 G HA2 -0.109 3.853 3.960 0.003 0.000 0.265 45 G HA3 -0.109 3.853 3.960 0.003 0.000 0.265 45 G C -0.317 174.660 174.900 0.128 0.000 1.041 45 G CA 0.183 45.350 45.100 0.113 0.000 0.807 45 G HN 1.131 nan 8.290 nan 0.000 0.502 46 L N 0.175 121.442 121.223 0.073 0.000 2.482 46 L HA 0.620 4.961 4.340 0.003 0.000 0.269 46 L C -0.142 176.749 176.870 0.034 0.000 0.967 46 L CA -1.115 53.762 54.840 0.062 0.000 0.851 46 L CB 1.663 43.759 42.059 0.061 0.000 1.242 46 L HN 0.395 nan 8.230 nan 0.000 0.404 47 E N 4.574 124.798 120.200 0.039 0.000 2.130 47 E HA 0.546 4.897 4.350 0.003 0.000 0.284 47 E C -1.482 175.160 176.600 0.071 0.000 1.018 47 E CA -0.679 55.747 56.400 0.043 0.000 0.817 47 E CB 1.493 31.218 29.700 0.041 0.000 1.078 47 E HN 0.334 nan 8.360 nan 0.000 0.396 48 V N 4.807 124.764 119.914 0.072 0.000 2.370 48 V HA 0.258 4.379 4.120 0.003 0.000 0.283 48 V C -0.031 176.161 176.094 0.163 0.000 1.023 48 V CA -0.756 61.611 62.300 0.113 0.000 0.857 48 V CB 1.298 33.137 31.823 0.027 0.000 0.985 48 V HN 0.687 nan 8.190 nan 0.000 0.443 49 K N 7.186 127.761 120.400 0.291 0.000 2.263 49 K HA 0.480 4.801 4.320 0.003 0.000 0.272 49 K C -2.622 174.198 176.600 0.367 0.000 1.033 49 K CA -1.855 54.643 56.287 0.351 0.000 0.884 49 K CB 1.903 34.702 32.500 0.500 0.000 1.107 49 K HN 0.396 nan 8.250 nan 0.000 0.460 50 P HA 0.247 nan 4.420 nan 0.000 0.284 50 P C -1.247 176.350 177.300 0.495 0.000 1.253 50 P CA -0.346 62.996 63.100 0.404 0.000 0.800 50 P CB 0.649 32.598 31.700 0.415 0.000 0.961 51 F N 2.844 122.955 119.950 0.267 0.000 2.628 51 F HA 0.396 4.924 4.527 0.002 0.000 0.309 51 F C -1.383 174.457 175.800 0.066 0.000 1.108 51 F CA -1.144 56.965 58.000 0.182 0.000 0.971 51 F CB 1.425 40.538 39.000 0.187 0.000 1.279 51 F HN 0.058 nan 8.300 nan 0.000 0.441 52 I N 5.251 125.401 120.570 -0.700 0.000 2.301 52 I HA 0.137 4.309 4.170 0.003 0.000 0.292 52 I C 1.254 176.919 176.117 -0.753 0.000 1.046 52 I CA 0.089 61.077 61.300 -0.521 0.000 1.282 52 I CB 1.021 38.810 38.000 -0.353 0.000 1.409 52 I HN 0.844 nan 8.210 nan 0.000 0.484 53 T N 2.245 116.574 114.554 -0.375 0.000 2.896 53 T HA -0.042 4.310 4.350 0.003 0.000 0.263 53 T C 1.009 175.658 174.700 -0.085 0.000 1.050 53 T CA 0.645 62.609 62.100 -0.227 0.000 1.140 53 T CB 0.021 68.746 68.868 -0.238 0.000 0.877 53 T HN 0.405 nan 8.240 nan 0.000 0.457 54 N N 2.102 120.779 118.700 -0.039 0.000 2.918 54 N HA 0.324 5.066 4.740 0.003 0.000 0.270 54 N C -2.330 173.228 175.510 0.081 0.000 1.536 54 N CA -2.318 50.790 53.050 0.096 0.000 0.877 54 N CB 1.486 40.064 38.487 0.151 0.000 1.190 54 N HN 0.079 nan 8.380 nan 0.000 0.492 55 P HA -0.091 nan 4.420 nan 0.000 0.215 55 P C 1.273 178.575 177.300 0.004 0.000 1.157 55 P CA 1.129 64.232 63.100 0.004 0.000 0.868 55 P CB 0.571 32.273 31.700 0.003 0.000 0.788 56 R N -0.232 120.268 120.500 0.001 0.000 2.081 56 R HA -0.043 4.299 4.340 0.003 0.000 0.235 56 R C 2.351 178.597 176.300 -0.090 0.000 1.131 56 R CA 1.621 57.621 56.100 -0.167 0.000 0.960 56 R CB -1.082 28.862 30.300 -0.593 0.000 0.856 56 R HN 0.136 nan 8.270 nan 0.000 0.436 57 A N 0.449 123.272 122.820 0.006 0.000 2.067 57 A HA -0.064 4.258 4.320 0.003 0.000 0.219 57 A C 2.229 179.831 177.584 0.029 0.000 1.158 57 A CA 1.001 53.065 52.037 0.044 0.000 0.661 57 A CB -0.149 18.937 19.000 0.143 0.000 0.801 57 A HN 0.113 nan 8.150 nan 0.000 0.452 58 V N -0.207 119.717 119.914 0.018 0.000 2.407 58 V HA -0.153 3.968 4.120 0.003 0.000 0.245 58 V C 2.494 178.580 176.094 -0.014 0.000 1.041 58 V CA 2.173 64.476 62.300 0.005 0.000 1.040 58 V CB -0.392 31.424 31.823 -0.012 0.000 0.671 58 V HN 0.604 nan 8.190 nan 0.000 0.455 59 K N 1.118 121.500 120.400 -0.030 0.000 2.063 59 K HA -0.174 4.147 4.320 0.003 0.000 0.208 59 K C 1.970 178.550 176.600 -0.032 0.000 1.048 59 K CA 1.708 57.973 56.287 -0.037 0.000 0.928 59 K CB -0.294 32.177 32.500 -0.048 0.000 0.713 59 K HN 0.273 nan 8.250 nan 0.000 0.442 60 K N -0.461 119.917 120.400 -0.037 0.000 2.525 60 K HA 0.020 4.341 4.320 0.003 0.000 0.192 60 K C -0.131 176.454 176.600 -0.025 0.000 1.029 60 K CA 0.548 56.813 56.287 -0.036 0.000 1.029 60 K CB -0.434 32.038 32.500 -0.047 0.000 0.814 60 K HN 0.382 nan 8.250 nan 0.000 0.503 61 C N 1.984 121.277 119.300 -0.011 0.000 3.563 61 C HA -0.177 4.284 4.460 0.003 0.000 0.284 61 C C 0.158 175.142 174.990 -0.009 0.000 1.356 61 C CA 0.657 59.675 59.018 0.001 0.000 2.166 61 C CB -2.472 25.270 27.740 0.003 0.000 1.399 61 C HN 0.446 nan 8.230 nan 0.000 0.583 62 T N -0.145 114.405 114.554 -0.007 0.000 2.906 62 T HA 0.501 4.852 4.350 0.003 0.000 0.295 62 T C 0.906 175.601 174.700 -0.008 0.000 1.061 62 T CA -0.047 62.031 62.100 -0.037 0.000 1.000 62 T CB 1.340 70.169 68.868 -0.065 0.000 1.103 62 T HN 0.658 nan 8.240 nan 0.000 0.486 63 R N 1.535 121.995 120.500 -0.066 0.000 2.094 63 R HA -0.050 4.292 4.340 0.003 0.000 0.239 63 R C -0.069 176.339 176.300 0.180 0.000 1.137 63 R CA 1.989 58.090 56.100 0.002 0.000 0.943 63 R CB -0.104 30.118 30.300 -0.129 0.000 0.850 63 R HN 0.693 nan 8.270 nan 0.000 0.433 64 Y N -5.027 115.341 120.300 0.113 0.000 2.689 64 Y HA 0.366 4.917 4.550 0.002 0.000 0.333 64 Y C 0.353 176.309 175.900 0.093 0.000 1.190 64 Y CA -1.375 56.809 58.100 0.140 0.000 1.063 64 Y CB 0.471 39.033 38.460 0.171 0.000 1.294 64 Y HN -0.322 nan 8.280 nan 0.000 0.466 65 I N 0.684 121.492 120.570 0.398 0.000 2.594 65 I HA -0.016 4.155 4.170 0.003 0.000 0.237 65 I C 1.031 177.356 176.117 0.347 0.000 1.071 65 I CA 1.075 62.514 61.300 0.231 0.000 1.427 65 I CB -0.667 37.379 38.000 0.076 0.000 1.218 65 I HN 0.765 nan 8.210 nan 0.000 0.444 66 D N -0.313 120.312 120.400 0.375 0.000 2.463 66 D HA 0.113 4.754 4.640 0.003 0.000 0.237 66 D C 0.540 176.910 176.300 0.116 0.000 1.013 66 D CA 0.706 54.857 54.000 0.252 0.000 0.910 66 D CB 1.037 41.939 40.800 0.170 0.000 1.080 66 D HN 0.409 nan 8.370 nan 0.000 0.498 67 C N -0.839 118.372 119.300 -0.148 0.000 3.306 67 C HA 0.465 4.927 4.460 0.003 0.000 0.335 67 C C -0.804 173.688 174.990 -0.830 0.000 1.382 67 C CA -1.290 57.279 59.018 -0.749 0.000 1.254 67 C CB 1.398 28.945 27.740 -0.322 0.000 1.555 67 C HN 0.024 nan 8.230 nan 0.000 0.463 68 D N 0.717 120.604 120.400 -0.854 0.000 2.382 68 D HA 0.138 4.779 4.640 0.003 0.000 0.259 68 D C 0.829 177.138 176.300 0.015 0.000 1.224 68 D CA -0.162 53.699 54.000 -0.233 0.000 0.894 68 D CB 0.894 41.684 40.800 -0.016 0.000 1.127 68 D HN 0.642 nan 8.370 nan 0.000 0.487 69 L N 4.855 126.167 121.223 0.149 0.000 2.187 69 L HA -0.106 4.236 4.340 0.003 0.000 0.213 69 L C 1.290 178.316 176.870 0.261 0.000 1.100 69 L CA 1.466 56.404 54.840 0.162 0.000 0.765 69 L CB -0.671 41.498 42.059 0.185 0.000 0.904 69 L HN 0.392 nan 8.230 nan 0.000 0.437 70 N N -0.481 118.366 118.700 0.245 0.000 2.362 70 N HA 0.057 4.798 4.740 0.003 0.000 0.211 70 N C 0.981 176.649 175.510 0.263 0.000 1.170 70 N CA 0.285 53.492 53.050 0.261 0.000 0.828 70 N CB -0.031 38.573 38.487 0.195 0.000 1.034 70 N HN 0.281 nan 8.380 nan 0.000 0.475 71 R N -0.340 120.292 120.500 0.220 0.000 2.526 71 R HA 0.239 4.580 4.340 0.003 0.000 0.346 71 R C 0.504 176.864 176.300 0.100 0.000 0.926 71 R CA 0.250 56.443 56.100 0.154 0.000 1.147 71 R CB 0.500 30.855 30.300 0.092 0.000 1.629 71 R HN 0.321 nan 8.270 nan 0.000 0.516 72 I N -3.140 117.483 120.570 0.088 0.000 4.050 72 I HA 0.367 4.539 4.170 0.003 0.000 0.327 72 I C -0.476 175.561 176.117 -0.134 0.000 1.473 72 I CA -0.282 60.986 61.300 -0.054 0.000 1.124 72 I CB 0.319 38.220 38.000 -0.165 0.000 1.129 72 I HN -0.192 nan 8.210 nan 0.000 0.428 73 F N 4.266 124.239 119.950 0.038 0.000 2.640 73 F HA 0.305 4.833 4.527 0.003 0.000 0.354 73 F C 0.129 175.958 175.800 0.048 0.000 1.213 73 F CA -0.459 57.566 58.000 0.041 0.000 1.314 73 F CB -0.330 38.709 39.000 0.065 0.000 1.679 73 F HN 0.382 nan 8.300 nan 0.000 0.622 74 D N -0.773 119.678 120.400 0.085 0.000 2.626 74 D HA 0.147 4.789 4.640 0.003 0.000 0.278 74 D C 0.501 176.818 176.300 0.027 0.000 1.211 74 D CA -0.778 53.267 54.000 0.075 0.000 0.903 74 D CB 0.576 41.412 40.800 0.059 0.000 1.408 74 D HN 0.001 nan 8.370 nan 0.000 0.454 75 L N 0.067 121.306 121.223 0.028 0.000 2.265 75 L HA 0.010 4.351 4.340 0.003 0.000 0.215 75 L C 1.768 178.635 176.870 -0.005 0.000 1.117 75 L CA 1.824 56.673 54.840 0.015 0.000 0.782 75 L CB -0.740 41.330 42.059 0.018 0.000 0.914 75 L HN 0.659 nan 8.230 nan 0.000 0.441 76 E N -0.869 119.322 120.200 -0.014 0.000 2.106 76 E HA -0.172 4.179 4.350 0.003 0.000 0.192 76 E C 1.395 177.972 176.600 -0.039 0.000 0.984 76 E CA 1.081 57.466 56.400 -0.024 0.000 0.806 76 E CB 0.185 29.869 29.700 -0.026 0.000 0.750 76 E HN 0.650 nan 8.360 nan 0.000 0.458 77 N N 0.117 118.781 118.700 -0.060 0.000 2.428 77 N HA -0.003 4.738 4.740 0.003 0.000 0.181 77 N C 2.054 177.501 175.510 -0.106 0.000 1.028 77 N CA 0.330 53.323 53.050 -0.095 0.000 0.877 77 N CB -0.140 38.261 38.487 -0.143 0.000 1.064 77 N HN 0.145 nan 8.380 nan 0.000 0.434 78 L N 0.636 121.796 121.223 -0.106 0.000 2.353 78 L HA 0.007 4.348 4.340 0.003 0.000 0.220 78 L C 1.865 178.718 176.870 -0.028 0.000 1.133 78 L CA 0.853 55.639 54.840 -0.090 0.000 0.798 78 L CB -0.343 41.689 42.059 -0.045 0.000 0.922 78 L HN 0.196 nan 8.230 nan 0.000 0.445 79 G N 0.082 108.872 108.800 -0.017 0.000 3.233 79 G HA2 0.051 4.013 3.960 0.003 0.000 0.234 79 G HA3 0.051 4.013 3.960 0.003 0.000 0.234 79 G C 0.433 175.332 174.900 -0.001 0.000 1.137 79 G CA -0.322 44.781 45.100 0.005 0.000 0.763 79 G HN 0.344 nan 8.290 nan 0.000 0.549 80 K N 0.446 120.836 120.400 -0.017 0.000 2.118 80 K HA 0.527 4.849 4.320 0.003 0.000 0.267 80 K C 0.372 176.968 176.600 -0.007 0.000 0.991 80 K CA -0.825 55.453 56.287 -0.014 0.000 0.916 80 K CB 1.848 34.334 32.500 -0.024 0.000 1.041 80 K HN -0.091 nan 8.250 nan 0.000 0.455 84 E N 2.156 122.368 120.200 0.021 0.000 2.209 84 E HA -0.102 4.250 4.350 0.003 0.000 0.196 84 E C 0.907 177.526 176.600 0.030 0.000 0.993 84 E CA 1.873 58.290 56.400 0.029 0.000 0.819 84 E CB -0.344 29.373 29.700 0.029 0.000 0.745 84 E HN 0.774 nan 8.360 nan 0.000 0.477 85 D N -0.190 120.223 120.400 0.022 0.000 2.269 85 D HA -0.040 4.601 4.640 0.003 0.000 0.208 85 D C 0.435 176.748 176.300 0.021 0.000 0.963 85 D CA 0.250 54.262 54.000 0.021 0.000 0.864 85 D CB 0.063 40.872 40.800 0.014 0.000 0.936 85 D HN 0.116 nan 8.370 nan 0.000 0.505 86 L N 2.155 123.386 121.223 0.013 0.000 2.456 86 L HA 0.177 4.519 4.340 0.003 0.000 0.272 86 L C -1.840 175.040 176.870 0.017 0.000 1.189 86 L CA -1.863 52.978 54.840 0.002 0.000 0.846 86 L CB -0.127 41.919 42.059 -0.021 0.000 1.111 86 L HN -0.136 nan 8.230 nan 0.000 0.475 87 P HA -0.169 nan 4.420 nan 0.000 0.263 87 P C 0.283 177.616 177.300 0.054 0.000 1.175 87 P CA 0.255 63.381 63.100 0.044 0.000 0.761 87 P CB 0.331 32.039 31.700 0.013 0.000 0.794 88 Y N 3.913 124.217 120.300 0.006 0.000 2.062 88 Y HA -0.338 4.213 4.550 0.002 0.000 0.276 88 Y C 2.042 177.940 175.900 -0.003 0.000 1.189 88 Y CA 2.406 60.513 58.100 0.011 0.000 1.130 88 Y CB -0.649 37.830 38.460 0.031 0.000 0.959 88 Y HN 0.357 nan 8.280 nan 0.000 0.499 89 E N -0.574 119.549 120.200 -0.127 0.000 2.204 89 E HA -0.135 4.217 4.350 0.003 0.000 0.195 89 E C 2.259 178.694 176.600 -0.275 0.000 0.990 89 E CA 1.288 57.544 56.400 -0.240 0.000 0.821 89 E CB -0.320 29.356 29.700 -0.041 0.000 0.750 89 E HN 0.412 nan 8.360 nan 0.000 0.477 90 V N 0.330 120.119 119.914 -0.209 0.000 2.270 90 V HA -0.266 3.856 4.120 0.003 0.000 0.245 90 V C 2.339 178.288 176.094 -0.242 0.000 1.043 90 V CA 1.989 64.157 62.300 -0.220 0.000 1.014 90 V CB -0.389 31.349 31.823 -0.142 0.000 0.645 90 V HN 0.170 nan 8.190 nan 0.000 0.447 91 R N -0.077 120.295 120.500 -0.213 0.000 2.096 91 R HA -0.258 4.084 4.340 0.003 0.000 0.240 91 R C 2.445 178.590 176.300 -0.257 0.000 1.139 91 R CA 2.167 58.151 56.100 -0.194 0.000 0.952 91 R CB -0.270 29.945 30.300 -0.141 0.000 0.854 91 R HN 0.318 nan 8.270 nan 0.000 0.436 92 R N 0.038 120.299 120.500 -0.398 0.000 2.090 92 R HA 0.049 4.391 4.340 0.003 0.000 0.228 92 R C 1.916 178.092 176.300 -0.206 0.000 1.110 92 R CA 1.645 57.540 56.100 -0.341 0.000 0.973 92 R CB -0.578 29.389 30.300 -0.556 0.000 0.869 92 R HN 0.334 nan 8.270 nan 0.000 0.440 93 A N 0.326 122.961 122.820 -0.307 0.000 1.902 93 A HA -0.207 4.115 4.320 0.003 0.000 0.217 93 A C 2.039 179.425 177.584 -0.329 0.000 1.181 93 A CA 1.585 53.332 52.037 -0.484 0.000 0.623 93 A CB -0.492 17.915 19.000 -0.988 0.000 0.818 93 A HN 0.509 nan 8.150 nan 0.000 0.443 94 Q N -0.745 118.855 119.800 -0.332 0.000 2.167 94 Q HA -0.176 4.166 4.340 0.003 0.000 0.202 94 Q C 1.953 177.595 176.000 -0.597 0.000 0.970 94 Q CA 1.466 57.010 55.803 -0.432 0.000 0.855 94 Q CB -0.131 28.409 28.738 -0.330 0.000 0.911 94 Q HN 0.778 nan 8.270 nan 0.000 0.438 95 E N 0.546 120.583 120.200 -0.272 0.000 2.072 95 E HA -0.151 4.201 4.350 0.003 0.000 0.191 95 E C 1.955 178.540 176.600 -0.026 0.000 0.985 95 E CA 0.816 57.150 56.400 -0.109 0.000 0.801 95 E CB -0.017 29.688 29.700 0.009 0.000 0.750 95 E HN 0.335 nan 8.360 nan 0.000 0.452 96 I N 1.453 122.045 120.570 0.038 0.000 2.286 96 I HA -0.255 3.916 4.170 0.003 0.000 0.248 96 I C 2.304 178.531 176.117 0.185 0.000 1.115 96 I CA 0.818 62.196 61.300 0.130 0.000 1.392 96 I CB -0.229 37.878 38.000 0.179 0.000 1.065 96 I HN 0.099 nan 8.210 nan 0.000 0.418 97 N N 0.576 119.370 118.700 0.157 0.000 2.188 97 N HA -0.184 4.558 4.740 0.003 0.000 0.184 97 N C 1.833 177.447 175.510 0.173 0.000 1.018 97 N CA 1.599 54.758 53.050 0.180 0.000 0.858 97 N CB -0.188 38.372 38.487 0.122 0.000 0.989 97 N HN 0.452 nan 8.380 nan 0.000 0.426 98 H N -0.794 118.327 119.070 0.084 0.000 2.389 98 H HA 0.032 4.589 4.556 0.002 0.000 0.299 98 H C 1.843 177.162 175.328 -0.014 0.000 1.081 98 H CA 0.965 57.034 56.048 0.035 0.000 1.345 98 H CB 0.175 29.948 29.762 0.020 0.000 1.393 98 H HN 0.150 nan 8.280 nan 0.000 0.520 99 L N -0.582 120.678 121.223 0.061 0.000 2.044 99 L HA -0.119 4.223 4.340 0.003 0.000 0.205 99 L C 1.155 177.790 176.870 -0.392 0.000 1.075 99 L CA 1.223 55.930 54.840 -0.222 0.000 0.747 99 L CB -0.016 41.806 42.059 -0.394 0.000 0.903 99 L HN 0.229 nan 8.230 nan 0.000 0.435 100 F N -1.421 118.461 119.950 -0.112 0.000 2.682 100 F HA 0.292 4.821 4.527 0.002 0.000 0.308 100 F C 1.377 177.194 175.800 0.029 0.000 1.093 100 F CA -0.060 57.819 58.000 -0.202 0.000 1.244 100 F CB 0.308 39.088 39.000 -0.366 0.000 1.052 100 F HN -0.065 nan 8.300 nan 0.000 0.573 101 G N -0.099 108.824 108.800 0.205 0.000 3.410 101 G HA2 0.338 4.299 3.960 0.003 0.000 0.189 101 G HA3 0.338 4.299 3.960 0.003 0.000 0.189 101 G C -2.492 172.497 174.900 0.149 0.000 1.404 101 G CA -0.868 44.341 45.100 0.181 0.000 0.898 101 G HN -0.273 nan 8.290 nan 0.000 0.650 102 P HA 0.114 nan 4.420 nan 0.000 0.262 102 P C -0.179 177.193 177.300 0.119 0.000 1.182 102 P CA 0.054 63.240 63.100 0.143 0.000 0.761 102 P CB 0.443 32.212 31.700 0.116 0.000 0.795 103 K N 3.047 123.526 120.400 0.132 0.000 2.530 103 K HA -0.157 4.165 4.320 0.003 0.000 0.280 103 K C 0.120 176.764 176.600 0.074 0.000 1.004 103 K CA 0.827 57.178 56.287 0.106 0.000 1.071 103 K CB -0.193 32.389 32.500 0.137 0.000 0.876 103 K HN 0.466 nan 8.250 nan 0.000 0.487 104 D N 0.248 120.675 120.400 0.045 0.000 2.911 104 D HA -0.169 4.472 4.640 0.003 0.000 0.199 104 D C -0.250 176.061 176.300 0.018 0.000 1.041 104 D CA 1.671 55.685 54.000 0.024 0.000 1.013 104 D CB -1.180 39.640 40.800 0.035 0.000 1.093 104 D HN 0.618 nan 8.370 nan 0.000 0.431 105 S N -0.614 115.103 115.700 0.029 0.000 2.646 105 S HA 0.477 4.949 4.470 0.003 0.000 0.276 105 S C 1.182 175.789 174.600 0.011 0.000 1.222 105 S CA -0.468 57.746 58.200 0.023 0.000 1.014 105 S CB 2.197 65.418 63.200 0.036 0.000 0.991 105 S HN 0.075 nan 8.310 nan 0.000 0.533 106 E N 0.378 120.580 120.200 0.004 0.000 2.268 106 E HA -0.102 4.250 4.350 0.003 0.000 0.195 106 E C 0.619 177.219 176.600 0.001 0.000 0.995 106 E CA 1.115 57.512 56.400 -0.006 0.000 0.836 106 E CB -0.012 29.684 29.700 -0.007 0.000 0.763 106 E HN 0.684 nan 8.360 nan 0.000 0.491 107 D N 0.285 120.694 120.400 0.015 0.000 2.277 107 D HA -0.077 4.565 4.640 0.003 0.000 0.208 107 D C 0.908 177.237 176.300 0.049 0.000 0.962 107 D CA 0.432 54.445 54.000 0.021 0.000 0.865 107 D CB -0.361 40.454 40.800 0.026 0.000 0.939 107 D HN 0.060 nan 8.370 nan 0.000 0.510 108 S N 0.024 115.766 115.700 0.070 0.000 2.560 108 S HA -0.084 4.387 4.470 0.003 0.000 0.276 108 S C 0.237 174.935 174.600 0.162 0.000 1.350 108 S CA -0.619 57.662 58.200 0.136 0.000 1.024 108 S CB 0.263 63.522 63.200 0.098 0.000 0.864 108 S HN 0.034 nan 8.310 nan 0.000 0.536 109 Y N 1.545 121.871 120.300 0.045 0.000 2.788 109 Y HA 0.008 4.560 4.550 0.002 0.000 0.341 109 Y C 1.695 177.590 175.900 -0.009 0.000 1.258 109 Y CA 0.382 58.507 58.100 0.042 0.000 1.503 109 Y CB 0.256 38.780 38.460 0.106 0.000 1.325 109 Y HN 0.754 nan 8.280 nan 0.000 0.614 110 D N 1.645 122.071 120.400 0.042 0.000 2.149 110 D HA 0.046 4.687 4.640 0.003 0.000 0.206 110 D C 0.047 176.385 176.300 0.063 0.000 0.967 110 D CA 1.484 55.500 54.000 0.025 0.000 0.848 110 D CB 0.377 41.168 40.800 -0.015 0.000 0.998 110 D HN 0.321 nan 8.370 nan 0.000 0.474 111 I N 1.097 121.678 120.570 0.019 0.000 2.499 111 I HA 0.330 4.501 4.170 0.003 0.000 0.288 111 I C -0.752 175.233 176.117 -0.219 0.000 1.048 111 I CA -0.545 60.688 61.300 -0.111 0.000 1.062 111 I CB 2.712 40.597 38.000 -0.192 0.000 1.238 111 I HN -0.278 nan 8.210 nan 0.000 0.426 112 I N 5.576 125.937 120.570 -0.349 0.000 2.436 112 I HA 0.377 4.549 4.170 0.003 0.000 0.289 112 I C -1.010 174.809 176.117 -0.496 0.000 1.010 112 I CA -0.477 60.537 61.300 -0.478 0.000 1.098 112 I CB 1.685 39.319 38.000 -0.609 0.000 1.266 112 I HN 0.304 nan 8.210 nan 0.000 0.434 113 F N 3.891 123.746 119.950 -0.158 0.000 2.405 113 F HA 0.281 4.810 4.527 0.003 0.000 0.355 113 F C 0.318 176.081 175.800 -0.061 0.000 1.121 113 F CA -0.566 57.409 58.000 -0.041 0.000 1.112 113 F CB 0.688 39.702 39.000 0.022 0.000 1.126 113 F HN 0.337 nan 8.300 nan 0.000 0.481 114 D N 4.767 125.273 120.400 0.178 0.000 2.392 114 D HA 0.331 4.972 4.640 0.003 0.000 0.228 114 D C -0.622 175.772 176.300 0.157 0.000 1.074 114 D CA -0.289 53.812 54.000 0.169 0.000 0.838 114 D CB 0.706 41.631 40.800 0.208 0.000 1.067 114 D HN 0.368 nan 8.370 nan 0.000 0.511 115 L N 4.382 125.643 121.223 0.063 0.000 2.380 115 L HA 0.373 4.715 4.340 0.003 0.000 0.273 115 L C 0.419 177.180 176.870 -0.182 0.000 1.138 115 L CA -0.233 54.632 54.840 0.042 0.000 0.832 115 L CB 0.652 42.765 42.059 0.089 0.000 1.124 115 L HN 0.364 nan 8.230 nan 0.000 0.454 116 H N 1.749 120.918 119.070 0.165 0.000 3.012 116 H HA 0.392 4.950 4.556 0.003 0.000 0.367 116 H C -1.139 174.283 175.328 0.156 0.000 1.211 116 H CA -0.841 55.315 56.048 0.180 0.000 1.139 116 H CB 2.174 32.072 29.762 0.225 0.000 1.838 116 H HN 0.575 nan 8.280 nan 0.000 0.550 117 N N -0.254 118.615 118.700 0.283 0.000 2.384 117 N HA 0.399 5.141 4.740 0.003 0.000 0.301 117 N C -0.654 174.958 175.510 0.170 0.000 1.133 117 N CA -0.463 52.697 53.050 0.183 0.000 0.853 117 N CB 2.462 41.019 38.487 0.118 0.000 1.241 117 N HN 0.401 nan 8.380 nan 0.000 0.502 118 T N -1.562 113.068 114.554 0.126 0.000 2.893 118 T HA 0.283 4.635 4.350 0.003 0.000 0.291 118 T C 1.002 175.730 174.700 0.047 0.000 1.028 118 T CA -0.612 61.544 62.100 0.095 0.000 0.995 118 T CB 1.060 70.026 68.868 0.163 0.000 1.051 118 T HN 0.639 nan 8.240 nan 0.000 0.470 119 T N 0.894 115.459 114.554 0.019 0.000 3.055 119 T HA 0.140 4.491 4.350 0.003 0.000 0.265 119 T C 1.068 175.780 174.700 0.019 0.000 1.111 119 T CA 0.228 62.336 62.100 0.014 0.000 1.118 119 T CB -0.153 68.720 68.868 0.008 0.000 0.909 119 T HN 0.407 nan 8.240 nan 0.000 0.501 120 S N 2.478 118.192 115.700 0.023 0.000 2.576 120 S HA 0.300 4.771 4.470 0.003 0.000 0.272 120 S C 0.363 174.933 174.600 -0.050 0.000 1.352 120 S CA -0.588 57.601 58.200 -0.018 0.000 1.021 120 S CB 0.425 63.599 63.200 -0.042 0.000 0.887 120 S HN 0.660 nan 8.310 nan 0.000 0.542 124 C N 1.658 121.030 119.300 0.119 0.000 2.482 124 C HA 0.718 5.179 4.460 0.003 0.000 0.378 124 C C 0.295 175.329 174.990 0.073 0.000 1.284 124 C CA 0.047 59.104 59.018 0.065 0.000 1.826 124 C CB -0.516 27.220 27.740 -0.006 0.000 2.473 124 C HN 0.613 nan 8.230 nan 0.000 0.562 125 T N 4.871 119.476 114.554 0.085 0.000 2.881 125 T HA 0.571 4.923 4.350 0.003 0.000 0.290 125 T C -0.608 174.103 174.700 0.017 0.000 1.000 125 T CA -0.391 61.770 62.100 0.101 0.000 0.978 125 T CB 0.994 70.000 68.868 0.231 0.000 0.997 125 T HN 0.383 nan 8.240 nan 0.000 0.443 126 L N 3.174 124.332 121.223 -0.109 0.000 2.317 126 L HA 0.637 4.979 4.340 0.003 0.000 0.281 126 L C -0.515 176.324 176.870 -0.052 0.000 1.024 126 L CA -0.936 53.716 54.840 -0.313 0.000 0.810 126 L CB 1.389 42.776 42.059 -1.120 0.000 1.240 126 L HN 0.525 nan 8.230 nan 0.000 0.427 127 I N 3.952 124.590 120.570 0.114 0.000 2.362 127 I HA 0.326 4.498 4.170 0.003 0.000 0.289 127 I C -0.731 175.591 176.117 0.340 0.000 0.994 127 I CA -0.556 60.917 61.300 0.289 0.000 1.158 127 I CB 1.881 40.084 38.000 0.337 0.000 1.315 127 I HN 0.340 nan 8.210 nan 0.000 0.451 128 L N 6.482 127.899 121.223 0.323 0.000 2.307 128 L HA 0.405 4.746 4.340 0.003 0.000 0.284 128 L C 0.546 177.407 176.870 -0.015 0.000 1.023 128 L CA 0.450 55.425 54.840 0.224 0.000 0.810 128 L CB 1.368 43.573 42.059 0.243 0.000 1.231 128 L HN 0.584 nan 8.230 nan 0.000 0.423 129 E N 1.079 121.182 120.200 -0.162 0.000 2.244 129 E HA 0.062 4.413 4.350 0.003 0.000 0.196 129 E C -0.462 175.930 176.600 -0.347 0.000 0.939 129 E CA 0.084 56.226 56.400 -0.429 0.000 0.884 129 E CB 0.429 29.595 29.700 -0.889 0.000 0.850 129 E HN 0.588 nan 8.360 nan 0.000 0.481 130 D N 0.214 120.475 120.400 -0.231 0.000 2.249 130 D HA 0.027 4.669 4.640 0.003 0.000 0.246 130 D C 0.839 177.098 176.300 -0.070 0.000 1.114 130 D CA -0.017 53.916 54.000 -0.111 0.000 0.854 130 D CB 1.592 42.340 40.800 -0.087 0.000 1.132 130 D HN -0.016 nan 8.370 nan 0.000 0.461 131 S N 3.938 119.621 115.700 -0.028 0.000 2.436 131 S HA -0.012 4.459 4.470 0.003 0.000 0.228 131 S C 0.786 175.369 174.600 -0.028 0.000 1.014 131 S CA 0.272 58.455 58.200 -0.027 0.000 0.950 131 S CB 0.175 63.370 63.200 -0.009 0.000 0.784 131 S HN 0.410 nan 8.310 nan 0.000 0.504 132 R N 2.405 122.895 120.500 -0.016 0.000 2.565 132 R HA 0.421 4.763 4.340 0.003 0.000 0.286 132 R C -0.831 175.462 176.300 -0.011 0.000 1.256 132 R CA -0.150 55.944 56.100 -0.011 0.000 1.238 132 R CB 0.034 30.337 30.300 0.004 0.000 1.153 132 R HN 0.211 nan 8.270 nan 0.000 0.553 133 N N 1.949 120.635 118.700 -0.025 0.000 2.839 133 N HA 0.061 4.802 4.740 0.003 0.000 0.230 133 N C -0.173 175.322 175.510 -0.024 0.000 1.388 133 N CA -0.177 52.871 53.050 -0.004 0.000 0.747 133 N CB 0.410 38.881 38.487 -0.027 0.000 1.411 133 N HN 0.281 nan 8.380 nan 0.000 0.556 134 N N 0.857 119.565 118.700 0.013 0.000 2.061 134 N HA -0.172 4.570 4.740 0.003 0.000 0.193 134 N C 1.397 176.873 175.510 -0.057 0.000 1.030 134 N CA 1.171 54.213 53.050 -0.012 0.000 0.856 134 N CB -0.218 38.290 38.487 0.036 0.000 1.023 134 N HN 0.509 nan 8.380 nan 0.000 0.424 135 F N 1.940 121.796 119.950 -0.157 0.000 2.065 135 F HA -0.137 4.391 4.527 0.003 0.000 0.298 135 F C 2.297 177.842 175.800 -0.426 0.000 1.112 135 F CA 1.296 59.105 58.000 -0.320 0.000 1.212 135 F CB -0.450 38.215 39.000 -0.560 0.000 0.975 135 F HN -0.059 nan 8.300 nan 0.000 0.476 136 L N -0.228 120.803 121.223 -0.320 0.000 2.093 136 L HA -0.224 4.117 4.340 0.003 0.000 0.208 136 L C 2.466 178.815 176.870 -0.869 0.000 1.085 136 L CA 1.222 55.674 54.840 -0.648 0.000 0.755 136 L CB -0.616 41.130 42.059 -0.521 0.000 0.904 136 L HN 0.222 nan 8.230 nan 0.000 0.435 137 I N -1.177 119.071 120.570 -0.536 0.000 2.163 137 I HA -0.235 3.937 4.170 0.003 0.000 0.243 137 I C 1.736 177.664 176.117 -0.316 0.000 1.085 137 I CA 0.717 61.790 61.300 -0.378 0.000 1.347 137 I CB -0.267 37.610 38.000 -0.206 0.000 1.044 137 I HN 0.332 nan 8.210 nan 0.000 0.408 141 H N -0.028 119.036 119.070 -0.010 0.000 2.352 141 H HA -0.209 4.349 4.556 0.003 0.000 0.299 141 H C 2.221 177.538 175.328 -0.017 0.000 1.097 141 H CA 2.835 58.865 56.048 -0.030 0.000 1.311 141 H CB -0.382 29.362 29.762 -0.030 0.000 1.377 141 H HN 0.265 nan 8.280 nan 0.000 0.504 142 Y N 0.368 120.560 120.300 -0.180 0.000 2.181 142 Y HA -0.174 4.378 4.550 0.002 0.000 0.288 142 Y C 2.248 178.051 175.900 -0.162 0.000 1.146 142 Y CA 1.950 59.975 58.100 -0.125 0.000 1.164 142 Y CB -0.347 38.166 38.460 0.089 0.000 0.982 142 Y HN 0.257 nan 8.280 nan 0.000 0.515 143 I N 0.095 120.604 120.570 -0.101 0.000 2.142 143 I HA -0.351 3.820 4.170 0.003 0.000 0.240 143 I C 2.407 178.358 176.117 -0.276 0.000 1.078 143 I CA 1.675 62.886 61.300 -0.149 0.000 1.343 143 I CB -0.534 37.441 38.000 -0.042 0.000 1.046 143 I HN 0.124 nan 8.210 nan 0.000 0.405 144 K N 0.470 120.720 120.400 -0.250 0.000 2.032 144 K HA -0.242 4.079 4.320 0.003 0.000 0.218 144 K C 2.088 178.486 176.600 -0.336 0.000 1.054 144 K CA 2.596 58.717 56.287 -0.277 0.000 0.941 144 K CB -0.572 31.783 32.500 -0.242 0.000 0.720 144 K HN 0.342 nan 8.250 nan 0.000 0.449 145 T N 0.654 114.950 114.554 -0.430 0.000 2.759 145 T HA -0.130 4.222 4.350 0.003 0.000 0.269 145 T C 2.085 176.525 174.700 -0.434 0.000 1.042 145 T CA 1.690 63.538 62.100 -0.420 0.000 1.140 145 T CB -0.210 68.367 68.868 -0.484 0.000 0.864 145 T HN 0.180 nan 8.240 nan 0.000 0.455 146 S N 1.362 116.696 115.700 -0.611 0.000 2.368 146 S HA 0.087 4.558 4.470 0.003 0.000 0.224 146 S C 2.049 176.329 174.600 -0.533 0.000 1.029 146 S CA 0.764 58.507 58.200 -0.763 0.000 0.988 146 S CB -0.436 61.914 63.200 -1.416 0.000 0.838 146 S HN 0.366 nan 8.310 nan 0.000 0.462 147 L N 1.491 122.490 121.223 -0.374 0.000 2.131 147 L HA 0.010 4.351 4.340 0.003 0.000 0.210 147 L C 1.347 178.127 176.870 -0.149 0.000 1.092 147 L CA 0.145 54.885 54.840 -0.167 0.000 0.759 147 L CB -0.880 41.104 42.059 -0.125 0.000 0.903 147 L HN 0.216 nan 8.230 nan 0.000 0.435 148 A N 1.191 123.897 122.820 -0.189 0.000 2.598 148 A HA 0.001 4.323 4.320 0.003 0.000 0.239 148 A C -1.092 176.428 177.584 -0.108 0.000 1.032 148 A CA -0.456 51.491 52.037 -0.150 0.000 0.760 148 A CB -0.336 18.569 19.000 -0.159 0.000 0.946 148 A HN 0.181 nan 8.150 nan 0.000 0.512 149 P HA 0.111 nan 4.420 nan 0.000 0.255 149 P C 0.140 177.389 177.300 -0.085 0.000 1.248 149 P CA -0.241 62.811 63.100 -0.080 0.000 0.807 149 P CB -0.007 31.661 31.700 -0.054 0.000 1.150 150 L N 2.764 123.939 121.223 -0.080 0.000 2.559 150 L HA 0.191 4.532 4.340 0.003 0.000 0.274 150 L C -2.239 174.550 176.870 -0.136 0.000 1.205 150 L CA -1.512 53.281 54.840 -0.078 0.000 0.907 150 L CB -0.637 41.389 42.059 -0.054 0.000 1.153 150 L HN -0.109 nan 8.230 nan 0.000 0.490 151 P HA 0.186 nan 4.420 nan 0.000 0.272 151 P C -1.264 175.812 177.300 -0.374 0.000 1.230 151 P CA -0.457 62.450 63.100 -0.321 0.000 0.788 151 P CB 0.708 32.239 31.700 -0.282 0.000 0.949 152 C N 3.053 121.976 119.300 -0.627 0.000 2.817 152 C HA 0.509 4.971 4.460 0.003 0.000 0.385 152 C C -1.551 173.046 174.990 -0.655 0.000 1.050 152 C CA -0.437 58.301 59.018 -0.466 0.000 1.245 152 C CB -0.993 26.567 27.740 -0.301 0.000 1.706 152 C HN 0.492 nan 8.230 nan 0.000 0.488 153 Y N 3.598 123.626 120.300 -0.454 0.000 2.487 153 Y HA 0.718 5.269 4.550 0.003 0.000 0.337 153 Y C 0.253 175.946 175.900 -0.345 0.000 1.076 153 Y CA -0.848 56.880 58.100 -0.619 0.000 1.115 153 Y CB 1.571 38.999 38.460 -1.721 0.000 1.235 153 Y HN 0.423 nan 8.280 nan 0.000 0.468 154 V N 2.557 122.490 119.914 0.031 0.000 2.409 154 V HA 0.202 4.323 4.120 0.003 0.000 0.291 154 V C -1.298 175.030 176.094 0.391 0.000 1.020 154 V CA -1.004 61.378 62.300 0.138 0.000 0.848 154 V CB 0.994 32.897 31.823 0.133 0.000 0.990 154 V HN 0.606 nan 8.190 nan 0.000 0.430 155 Y N 5.964 126.437 120.300 0.289 0.000 2.328 155 Y HA 0.699 5.250 4.550 0.002 0.000 0.337 155 Y C -0.691 175.374 175.900 0.275 0.000 1.008 155 Y CA -1.265 57.059 58.100 0.375 0.000 1.129 155 Y CB 1.625 40.314 38.460 0.381 0.000 1.185 155 Y HN 0.597 nan 8.280 nan 0.000 0.476 156 L N 7.992 129.082 121.223 -0.222 0.000 2.287 156 L HA 0.574 4.916 4.340 0.003 0.000 0.287 156 L C -1.359 175.284 176.870 -0.379 0.000 1.022 156 L CA -0.370 54.344 54.840 -0.209 0.000 0.814 156 L CB 0.633 42.654 42.059 -0.064 0.000 1.217 156 L HN 0.601 nan 8.230 nan 0.000 0.420 157 I N 5.081 125.498 120.570 -0.255 0.000 2.312 157 I HA 0.349 4.520 4.170 0.003 0.000 0.290 157 I C -0.080 175.995 176.117 -0.071 0.000 1.008 157 I CA -0.255 60.936 61.300 -0.181 0.000 1.226 157 I CB 1.089 39.014 38.000 -0.125 0.000 1.371 157 I HN 0.534 nan 8.210 nan 0.000 0.468 158 E N 5.965 126.155 120.200 -0.018 0.000 2.489 158 E HA 0.237 4.589 4.350 0.003 0.000 0.232 158 E C -0.870 175.807 176.600 0.129 0.000 0.990 158 E CA -0.480 55.961 56.400 0.068 0.000 0.768 158 E CB 0.687 30.419 29.700 0.053 0.000 1.270 158 E HN 0.584 nan 8.360 nan 0.000 0.423 159 H N 3.182 122.300 119.070 0.079 0.000 2.955 159 H HA 0.031 4.589 4.556 0.003 0.000 0.290 159 H C -1.198 174.093 175.328 -0.062 0.000 1.047 159 H CA -1.700 54.294 56.048 -0.089 0.000 1.484 159 H CB 0.800 30.330 29.762 -0.386 0.000 1.501 159 H HN 0.302 nan 8.280 nan 0.000 0.521 160 P HA -0.160 nan 4.420 nan 0.000 0.228 160 P C 1.420 178.721 177.300 0.001 0.000 1.151 160 P CA 0.867 63.988 63.100 0.035 0.000 0.770 160 P CB 0.273 31.985 31.700 0.022 0.000 0.786 161 S N 0.191 115.869 115.700 -0.037 0.000 2.447 161 S HA -0.105 4.366 4.470 0.003 0.000 0.233 161 S C 1.434 176.001 174.600 -0.055 0.000 1.006 161 S CA 0.656 58.813 58.200 -0.072 0.000 0.957 161 S CB -1.364 61.748 63.200 -0.146 0.000 0.773 161 S HN 0.130 nan 8.310 nan 0.000 0.507 162 L N -1.190 120.009 121.223 -0.041 0.000 4.429 162 L HA -0.201 4.140 4.340 0.003 0.000 0.422 162 L C -0.033 176.812 176.870 -0.040 0.000 1.149 162 L CA 0.925 55.769 54.840 0.006 0.000 0.972 162 L CB -1.766 40.322 42.059 0.049 0.000 2.059 162 L HN 0.377 nan 8.230 nan 0.000 0.870 163 K N -0.284 119.980 120.400 -0.227 0.000 2.270 163 K HA 0.698 5.019 4.320 0.003 0.000 0.255 163 K C -1.019 175.327 176.600 -0.422 0.000 0.936 163 K CA -0.645 55.538 56.287 -0.173 0.000 0.809 163 K CB 1.999 34.448 32.500 -0.086 0.000 1.131 163 K HN -0.139 nan 8.250 nan 0.000 0.427 164 Y N -0.772 119.627 120.300 0.166 0.000 2.562 164 Y HA 0.468 5.019 4.550 0.003 0.000 0.343 164 Y C 0.469 176.469 175.900 0.167 0.000 1.025 164 Y CA -0.794 57.423 58.100 0.197 0.000 1.082 164 Y CB 2.137 40.670 38.460 0.122 0.000 1.264 164 Y HN 0.695 nan 8.280 nan 0.000 0.478 165 A N -0.112 122.903 122.820 0.325 0.000 2.635 165 A HA 0.228 4.550 4.320 0.003 0.000 0.279 165 A C 0.102 177.889 177.584 0.337 0.000 1.122 165 A CA -0.153 52.053 52.037 0.281 0.000 0.965 165 A CB -0.665 18.447 19.000 0.186 0.000 1.221 165 A HN 0.665 nan 8.150 nan 0.000 0.566 166 T N -1.975 112.753 114.554 0.291 0.000 2.918 166 T HA 0.292 4.644 4.350 0.003 0.000 0.302 166 T C 1.373 176.096 174.700 0.039 0.000 1.045 166 T CA 0.627 62.858 62.100 0.218 0.000 1.114 166 T CB 0.796 69.770 68.868 0.177 0.000 0.965 166 T HN 0.141 nan 8.240 nan 0.000 0.540 167 T N 1.768 116.271 114.554 -0.086 0.000 2.653 167 T HA -0.235 4.116 4.350 0.003 0.000 0.268 167 T C 2.050 176.495 174.700 -0.425 0.000 1.035 167 T CA 1.957 63.663 62.100 -0.657 0.000 1.154 167 T CB -0.402 68.348 68.868 -0.197 0.000 0.862 167 T HN 0.843 nan 8.240 nan 0.000 0.441 168 R N 1.929 122.365 120.500 -0.107 0.000 2.237 168 R HA 0.021 4.362 4.340 0.003 0.000 0.219 168 R C 2.259 178.492 176.300 -0.113 0.000 1.080 168 R CA 1.439 57.480 56.100 -0.099 0.000 0.995 168 R CB -0.687 29.594 30.300 -0.032 0.000 0.875 168 R HN 0.491 nan 8.270 nan 0.000 0.462 169 S N 0.576 116.226 115.700 -0.083 0.000 2.603 169 S HA 0.025 4.496 4.470 0.003 0.000 0.229 169 S C 1.754 176.345 174.600 -0.015 0.000 0.972 169 S CA 0.159 58.347 58.200 -0.020 0.000 0.935 169 S CB -0.396 62.862 63.200 0.097 0.000 0.769 169 S HN 0.359 nan 8.310 nan 0.000 0.536 170 I N 1.752 122.286 120.570 -0.061 0.000 2.286 170 I HA -0.067 4.104 4.170 0.003 0.000 0.248 170 I C 1.858 177.975 176.117 0.000 0.000 1.115 170 I CA 0.649 61.947 61.300 -0.003 0.000 1.392 170 I CB -0.727 37.269 38.000 -0.007 0.000 1.065 170 I HN 0.431 nan 8.210 nan 0.000 0.418 171 A N 0.858 123.650 122.820 -0.046 0.000 2.406 171 A HA 0.053 4.375 4.320 0.003 0.000 0.243 171 A C 1.286 178.802 177.584 -0.113 0.000 1.082 171 A CA -0.156 51.851 52.037 -0.051 0.000 0.786 171 A CB 0.265 19.212 19.000 -0.087 0.000 1.029 171 A HN 0.252 nan 8.150 nan 0.000 0.495 172 K N -0.497 119.797 120.400 -0.177 0.000 2.211 172 K HA -0.069 4.252 4.320 0.003 0.000 0.203 172 K C -0.821 175.372 176.600 -0.679 0.000 1.050 172 K CA 1.368 57.396 56.287 -0.432 0.000 0.945 172 K CB -0.093 32.088 32.500 -0.533 0.000 0.732 172 K HN 0.654 nan 8.250 nan 0.000 0.451 173 Y N 0.745 120.960 120.300 -0.143 0.000 2.681 173 Y HA 0.279 4.831 4.550 0.003 0.000 0.347 173 Y C -2.674 173.124 175.900 -0.170 0.000 1.029 173 Y CA -3.275 54.737 58.100 -0.146 0.000 1.279 173 Y CB 0.949 39.328 38.460 -0.135 0.000 1.096 173 Y HN -0.071 nan 8.280 nan 0.000 0.580 174 P HA 0.241 nan 4.420 nan 0.000 0.280 174 P C -0.664 176.620 177.300 -0.028 0.000 1.244 174 P CA -0.191 62.858 63.100 -0.085 0.000 0.784 174 P CB 1.660 33.306 31.700 -0.090 0.000 0.913 175 V N 3.196 123.090 119.914 -0.034 0.000 2.482 175 V HA 0.570 4.692 4.120 0.003 0.000 0.295 175 V C 0.598 176.823 176.094 0.218 0.000 1.026 175 V CA -0.632 61.761 62.300 0.154 0.000 0.856 175 V CB 1.784 33.692 31.823 0.141 0.000 1.001 175 V HN 0.703 nan 8.190 nan 0.000 0.424 176 G N 4.976 113.930 108.800 0.256 0.000 2.325 176 G HA2 0.687 4.648 3.960 0.003 0.000 0.298 176 G HA3 0.687 4.648 3.960 0.003 0.000 0.298 176 G C -0.652 174.400 174.900 0.252 0.000 1.134 176 G CA -0.365 44.900 45.100 0.275 0.000 0.876 176 G HN 0.629 nan 8.290 nan 0.000 0.452 177 I N 1.729 122.466 120.570 0.278 0.000 2.355 177 I HA 0.339 4.511 4.170 0.003 0.000 0.288 177 I C -0.263 176.000 176.117 0.243 0.000 0.999 177 I CA -0.463 60.962 61.300 0.207 0.000 1.163 177 I CB 2.026 40.132 38.000 0.177 0.000 1.316 177 I HN 0.465 nan 8.210 nan 0.000 0.454 178 E N 5.577 125.901 120.200 0.208 0.000 2.256 178 E HA 0.667 5.018 4.350 0.003 0.000 0.268 178 E C -1.746 174.952 176.600 0.163 0.000 0.877 178 E CA -0.589 55.949 56.400 0.229 0.000 0.757 178 E CB 2.333 32.188 29.700 0.259 0.000 1.183 178 E HN 0.314 nan 8.360 nan 0.000 0.418 179 V N 2.942 122.944 119.914 0.147 0.000 2.686 179 V HA 0.855 4.976 4.120 0.003 0.000 0.306 179 V C 0.191 176.340 176.094 0.092 0.000 1.065 179 V CA -0.415 61.949 62.300 0.107 0.000 0.894 179 V CB 1.696 33.569 31.823 0.083 0.000 1.004 179 V HN 0.767 nan 8.190 nan 0.000 0.424 180 G N 4.003 112.848 108.800 0.076 0.000 2.766 180 G HA2 0.840 4.802 3.960 0.003 0.000 0.288 180 G HA3 0.840 4.802 3.960 0.003 0.000 0.288 180 G C -3.343 171.582 174.900 0.042 0.000 1.408 180 G CA -1.424 43.707 45.100 0.052 0.000 0.852 180 G HN 0.502 nan 8.290 nan 0.000 0.487 181 P HA 0.348 nan 4.420 nan 0.000 0.290 181 P C -1.197 176.111 177.300 0.012 0.000 1.276 181 P CA -0.260 62.850 63.100 0.015 0.000 0.808 181 P CB 2.012 33.716 31.700 0.006 0.000 0.966 182 Q N 3.280 123.088 119.800 0.013 0.000 2.268 182 Q HA 0.374 4.716 4.340 0.003 0.000 0.266 182 Q C -2.724 173.276 176.000 0.000 0.000 1.006 182 Q CA -2.343 53.461 55.803 0.002 0.000 0.824 182 Q CB 2.581 31.322 28.738 0.005 0.000 1.306 182 Q HN 0.285 nan 8.270 nan 0.000 0.424 183 P HA -0.077 nan 4.420 nan 0.000 0.266 183 P C -0.833 176.459 177.300 -0.014 0.000 1.195 183 P CA 0.332 63.422 63.100 -0.017 0.000 0.768 183 P CB 0.569 32.254 31.700 -0.025 0.000 0.838 184 Q N 0.812 120.602 119.800 -0.016 0.000 2.428 184 Q HA 0.269 4.611 4.340 0.003 0.000 0.276 184 Q C 1.405 177.398 176.000 -0.011 0.000 1.059 184 Q CA 1.074 56.872 55.803 -0.009 0.000 0.923 184 Q CB -0.273 28.451 28.738 -0.023 0.000 1.283 184 Q HN 0.828 nan 8.270 nan 0.000 0.447 185 G N 0.137 108.938 108.800 0.001 0.000 2.168 185 G HA2 -0.245 3.717 3.960 0.003 0.000 0.257 185 G HA3 -0.245 3.717 3.960 0.003 0.000 0.257 185 G C -0.234 174.661 174.900 -0.008 0.000 0.997 185 G CA 0.204 45.305 45.100 0.001 0.000 0.708 185 G HN 0.399 nan 8.290 nan 0.000 0.520 186 V N -0.036 119.866 119.914 -0.019 0.000 2.709 186 V HA 0.703 4.825 4.120 0.003 0.000 0.308 186 V C -0.265 175.783 176.094 -0.077 0.000 1.062 186 V CA -0.947 61.326 62.300 -0.045 0.000 0.901 186 V CB 2.016 33.813 31.823 -0.043 0.000 1.003 186 V HN 0.338 nan 8.190 nan 0.000 0.425 187 L N 5.479 126.619 121.223 -0.139 0.000 2.301 187 L HA 0.559 4.900 4.340 0.003 0.000 0.278 187 L C 0.169 176.918 176.870 -0.201 0.000 1.022 187 L CA 0.061 54.764 54.840 -0.229 0.000 0.854 187 L CB 0.752 42.522 42.059 -0.482 0.000 1.226 187 L HN 0.546 nan 8.230 nan 0.000 0.429 188 R N 3.232 123.648 120.500 -0.140 0.000 2.265 188 R HA 0.449 4.791 4.340 0.003 0.000 0.314 188 R C 1.203 177.433 176.300 -0.117 0.000 1.053 188 R CA 0.325 56.359 56.100 -0.109 0.000 0.931 188 R CB 1.433 31.694 30.300 -0.066 0.000 1.024 188 R HN 0.859 nan 8.270 nan 0.000 0.457 189 A N 3.699 126.452 122.820 -0.110 0.000 1.859 189 A HA -0.294 4.028 4.320 0.003 0.000 0.217 189 A C 1.588 179.134 177.584 -0.064 0.000 1.198 189 A CA 2.153 54.132 52.037 -0.096 0.000 0.629 189 A CB -0.510 18.442 19.000 -0.080 0.000 0.830 189 A HN 0.925 nan 8.150 nan 0.000 0.446 190 D N 0.490 120.862 120.400 -0.046 0.000 2.149 190 D HA -0.221 4.420 4.640 0.003 0.000 0.194 190 D C 1.689 177.976 176.300 -0.021 0.000 1.001 190 D CA 1.735 55.719 54.000 -0.027 0.000 0.849 190 D CB -0.742 40.047 40.800 -0.018 0.000 0.939 190 D HN 0.401 nan 8.370 nan 0.000 0.449 191 I N 0.128 120.682 120.570 -0.026 0.000 2.315 191 I HA -0.136 4.035 4.170 0.003 0.000 0.248 191 I C 2.624 178.732 176.117 -0.015 0.000 1.117 191 I CA 0.501 61.794 61.300 -0.013 0.000 1.404 191 I CB -0.791 37.200 38.000 -0.014 0.000 1.071 191 I HN 0.086 nan 8.210 nan 0.000 0.419 192 L N 0.998 122.195 121.223 -0.043 0.000 2.093 192 L HA -0.231 4.110 4.340 0.003 0.000 0.208 192 L C 2.082 178.942 176.870 -0.016 0.000 1.085 192 L CA 1.876 56.689 54.840 -0.045 0.000 0.755 192 L CB -0.416 41.586 42.059 -0.095 0.000 0.904 192 L HN 0.138 nan 8.230 nan 0.000 0.435 193 D N -1.113 119.277 120.400 -0.017 0.000 2.144 193 D HA -0.147 4.494 4.640 0.003 0.000 0.200 193 D C 1.214 177.520 176.300 0.011 0.000 0.978 193 D CA 0.685 54.684 54.000 -0.001 0.000 0.833 193 D CB 0.101 40.897 40.800 -0.007 0.000 0.961 193 D HN 0.455 nan 8.370 nan 0.000 0.470 200 K N 1.200 121.499 120.400 -0.169 0.000 2.074 200 K HA -0.238 4.084 4.320 0.003 0.000 0.209 200 K C 1.913 178.436 176.600 -0.129 0.000 1.048 200 K CA 2.057 58.223 56.287 -0.202 0.000 0.926 200 K CB -0.097 32.227 32.500 -0.293 0.000 0.713 200 K HN 0.432 nan 8.250 nan 0.000 0.444 201 H N -0.384 118.715 119.070 0.047 0.000 2.403 201 H HA 0.051 4.608 4.556 0.002 0.000 0.298 201 H C 2.072 177.557 175.328 0.262 0.000 1.059 201 H CA 1.112 57.260 56.048 0.167 0.000 1.363 201 H CB -0.250 29.557 29.762 0.075 0.000 1.410 201 H HN 0.367 nan 8.280 nan 0.000 0.528 202 A N 1.448 124.397 122.820 0.215 0.000 1.883 202 A HA -0.139 4.183 4.320 0.003 0.000 0.217 202 A C 2.628 180.366 177.584 0.257 0.000 1.186 202 A CA 1.358 53.520 52.037 0.208 0.000 0.624 202 A CB -0.973 18.014 19.000 -0.021 0.000 0.822 202 A HN 0.296 nan 8.150 nan 0.000 0.444 203 L N -0.639 120.641 121.223 0.094 0.000 2.141 203 L HA -0.176 4.165 4.340 0.003 0.000 0.209 203 L C 2.006 178.945 176.870 0.115 0.000 1.094 203 L CA 1.252 56.150 54.840 0.096 0.000 0.763 203 L CB -0.773 41.262 42.059 -0.040 0.000 0.908 203 L HN 0.280 nan 8.230 nan 0.000 0.437 204 D N -0.009 120.478 120.400 0.145 0.000 2.117 204 D HA -0.221 4.421 4.640 0.003 0.000 0.197 204 D C 1.873 178.186 176.300 0.021 0.000 0.987 204 D CA 1.231 55.287 54.000 0.093 0.000 0.829 204 D CB -0.204 40.791 40.800 0.325 0.000 0.961 204 D HN 0.249 nan 8.370 nan 0.000 0.460 205 F N 1.210 121.140 119.950 -0.032 0.000 2.075 205 F HA -0.132 4.396 4.527 0.002 0.000 0.297 205 F C 2.164 177.939 175.800 -0.041 0.000 1.113 205 F CA 1.167 59.020 58.000 -0.246 0.000 1.218 205 F CB -0.325 38.512 39.000 -0.272 0.000 0.984 205 F HN -0.151 nan 8.300 nan 0.000 0.472 206 I N 0.125 120.796 120.570 0.167 0.000 2.151 206 I HA -0.417 3.755 4.170 0.003 0.000 0.243 206 I C 2.711 178.866 176.117 0.063 0.000 1.080 206 I CA 2.066 63.437 61.300 0.117 0.000 1.339 206 I CB -0.968 37.169 38.000 0.229 0.000 1.039 206 I HN 0.351 nan 8.210 nan 0.000 0.409 207 H N 0.276 119.310 119.070 -0.059 0.000 2.353 207 H HA -0.209 4.349 4.556 0.002 0.000 0.300 207 H C 2.272 177.547 175.328 -0.087 0.000 1.090 207 H CA 2.177 58.165 56.048 -0.099 0.000 1.327 207 H CB -0.054 29.605 29.762 -0.172 0.000 1.383 207 H HN 0.499 nan 8.280 nan 0.000 0.508 208 H N -1.247 117.721 119.070 -0.170 0.000 2.389 208 H HA -0.114 4.444 4.556 0.002 0.000 0.299 208 H C 2.090 177.317 175.328 -0.168 0.000 1.081 208 H CA 1.148 57.062 56.048 -0.223 0.000 1.345 208 H CB -0.123 29.546 29.762 -0.154 0.000 1.393 208 H HN 0.306 nan 8.280 nan 0.000 0.520 209 F N 1.712 121.543 119.950 -0.197 0.000 2.171 209 F HA -0.198 4.331 4.527 0.002 0.000 0.300 209 F C 1.791 177.529 175.800 -0.104 0.000 1.090 209 F CA 1.123 59.043 58.000 -0.132 0.000 1.293 209 F CB -0.074 38.703 39.000 -0.372 0.000 1.013 209 F HN 0.022 nan 8.300 nan 0.000 0.486 210 N N 0.697 119.359 118.700 -0.063 0.000 2.331 210 N HA -0.124 4.617 4.740 0.003 0.000 0.180 210 N C 1.409 176.826 175.510 -0.155 0.000 1.019 210 N CA 1.166 54.123 53.050 -0.155 0.000 0.881 210 N CB -0.354 38.054 38.487 -0.131 0.000 0.972 210 N HN 0.496 nan 8.380 nan 0.000 0.435 211 E N -0.492 119.577 120.200 -0.220 0.000 2.511 211 E HA 0.076 4.428 4.350 0.003 0.000 0.196 211 E C 0.524 177.022 176.600 -0.171 0.000 1.066 211 E CA 0.214 56.498 56.400 -0.193 0.000 0.871 211 E CB -0.007 29.548 29.700 -0.241 0.000 0.863 211 E HN 0.395 nan 8.360 nan 0.000 0.520 212 G N 2.323 110.986 108.800 -0.227 0.000 2.132 212 G HA2 -0.301 3.660 3.960 0.003 0.000 0.234 212 G HA3 -0.301 3.660 3.960 0.003 0.000 0.234 212 G C 0.196 174.958 174.900 -0.229 0.000 0.989 212 G CA 0.048 45.004 45.100 -0.239 0.000 0.676 212 G HN 0.165 nan 8.290 nan 0.000 0.522 213 K N 0.723 120.972 120.400 -0.252 0.000 2.448 213 K HA 0.279 4.601 4.320 0.003 0.000 0.278 213 K C 0.841 177.182 176.600 -0.432 0.000 1.009 213 K CA 0.185 56.251 56.287 -0.368 0.000 0.995 213 K CB 0.339 32.541 32.500 -0.497 0.000 0.917 213 K HN 0.493 nan 8.250 nan 0.000 0.481 214 E N 3.007 122.966 120.200 -0.402 0.000 2.349 214 E HA 0.154 4.506 4.350 0.003 0.000 0.265 214 E C -1.454 174.847 176.600 -0.499 0.000 1.064 214 E CA -0.120 56.114 56.400 -0.277 0.000 0.886 214 E CB 0.486 30.097 29.700 -0.148 0.000 1.036 214 E HN 0.329 nan 8.360 nan 0.000 0.413 215 F N 4.242 124.206 119.950 0.023 0.000 2.539 215 F HA 0.365 4.893 4.527 0.002 0.000 0.328 215 F C -2.013 173.814 175.800 0.045 0.000 1.148 215 F CA -2.130 55.905 58.000 0.059 0.000 0.940 215 F CB 1.853 40.922 39.000 0.115 0.000 1.194 215 F HN 0.411 nan 8.300 nan 0.000 0.438 216 P HA 0.134 nan 4.420 nan 0.000 0.271 216 P C -2.643 174.709 177.300 0.087 0.000 1.244 216 P CA -1.285 61.873 63.100 0.098 0.000 0.793 216 P CB -0.115 31.620 31.700 0.059 0.000 0.984 217 P HA 0.013 nan 4.420 nan 0.000 0.268 217 P C -0.273 176.993 177.300 -0.058 0.000 1.208 217 P CA 0.300 63.399 63.100 -0.001 0.000 0.777 217 P CB 0.099 31.794 31.700 -0.009 0.000 0.875 218 C N -0.426 118.799 119.300 -0.124 0.000 3.291 218 C HA 0.947 5.409 4.460 0.003 0.000 0.316 218 C C -1.023 173.829 174.990 -0.230 0.000 1.391 218 C CA -0.974 57.876 59.018 -0.281 0.000 1.394 218 C CB 1.193 28.580 27.740 -0.587 0.000 1.744 218 C HN 0.665 nan 8.230 nan 0.000 0.461 219 A N 1.027 123.692 122.820 -0.258 0.000 2.414 219 A HA 0.914 5.236 4.320 0.003 0.000 0.306 219 A C -0.729 176.802 177.584 -0.088 0.000 1.054 219 A CA -0.576 51.380 52.037 -0.135 0.000 0.724 219 A CB 0.990 19.937 19.000 -0.089 0.000 1.267 219 A HN 1.803 nan 8.150 nan 0.000 0.418 220 I N -1.586 118.957 120.570 -0.046 0.000 2.785 220 I HA 0.649 4.821 4.170 0.003 0.000 0.302 220 I C -0.411 175.672 176.117 -0.057 0.000 1.069 220 I CA -0.771 60.525 61.300 -0.007 0.000 1.045 220 I CB 2.086 40.112 38.000 0.043 0.000 1.236 220 I HN 0.607 nan 8.210 nan 0.000 0.429 221 E N 3.455 123.603 120.200 -0.088 0.000 2.289 221 E HA 0.456 4.807 4.350 0.003 0.000 0.278 221 E C -0.628 175.843 176.600 -0.216 0.000 1.032 221 E CA -0.599 55.688 56.400 -0.188 0.000 0.854 221 E CB 2.017 31.579 29.700 -0.230 0.000 1.046 221 E HN 0.557 nan 8.360 nan 0.000 0.409 222 V N 0.635 120.377 119.914 -0.286 0.000 3.001 222 V HA 0.546 4.667 4.120 0.003 0.000 0.314 222 V C -1.343 174.514 176.094 -0.395 0.000 1.099 222 V CA -0.975 61.207 62.300 -0.197 0.000 0.989 222 V CB 1.151 32.953 31.823 -0.034 0.000 1.040 222 V HN 0.514 nan 8.190 nan 0.000 0.434 223 Y N 1.139 121.535 120.300 0.159 0.000 2.328 223 Y HA 0.620 5.171 4.550 0.002 0.000 0.333 223 Y C 0.228 176.237 175.900 0.182 0.000 0.958 223 Y CA -0.584 57.651 58.100 0.225 0.000 1.167 223 Y CB 1.785 40.528 38.460 0.472 0.000 1.151 223 Y HN 0.639 nan 8.280 nan 0.000 0.470 224 K N 4.423 124.949 120.400 0.211 0.000 2.235 224 K HA 0.373 4.695 4.320 0.003 0.000 0.266 224 K C -0.588 176.121 176.600 0.180 0.000 0.980 224 K CA -0.959 55.382 56.287 0.090 0.000 0.849 224 K CB 1.133 33.663 32.500 0.050 0.000 1.098 224 K HN 0.827 nan 8.250 nan 0.000 0.445 225 I N 6.505 127.172 120.570 0.160 0.000 2.668 225 I HA -0.077 4.095 4.170 0.003 0.000 0.285 225 I C 0.897 177.111 176.117 0.162 0.000 1.168 225 I CA 0.560 62.010 61.300 0.251 0.000 1.424 225 I CB 0.392 38.580 38.000 0.312 0.000 1.377 225 I HN 0.741 nan 8.210 nan 0.000 0.560 226 I N 3.252 123.917 120.570 0.158 0.000 4.139 226 I HA 0.484 4.655 4.170 0.003 0.000 0.320 226 I C 0.147 176.311 176.117 0.078 0.000 1.290 226 I CA -0.030 61.336 61.300 0.110 0.000 1.253 226 I CB 0.160 38.225 38.000 0.110 0.000 1.122 226 I HN 0.647 nan 8.210 nan 0.000 0.421 227 E N 1.709 121.954 120.200 0.074 0.000 2.451 227 E HA 0.313 4.664 4.350 0.003 0.000 0.295 227 E C -1.366 175.220 176.600 -0.025 0.000 0.966 227 E CA -0.664 55.746 56.400 0.016 0.000 0.808 227 E CB 1.881 31.581 29.700 0.001 0.000 1.242 227 E HN 0.122 nan 8.360 nan 0.000 0.412 228 K N 2.197 122.554 120.400 -0.071 0.000 2.349 228 K HA 0.273 4.594 4.320 0.003 0.000 0.288 228 K C -0.602 175.857 176.600 -0.236 0.000 1.058 228 K CA -0.307 55.887 56.287 -0.155 0.000 0.953 228 K CB 1.131 33.534 32.500 -0.162 0.000 0.997 228 K HN 0.143 nan 8.250 nan 0.000 0.477 229 V N 3.348 123.005 119.914 -0.428 0.000 2.407 229 V HA 0.065 4.186 4.120 0.003 0.000 0.278 229 V C 0.102 175.925 176.094 -0.452 0.000 1.037 229 V CA -0.642 61.350 62.300 -0.514 0.000 0.900 229 V CB 1.271 32.500 31.823 -0.990 0.000 0.983 229 V HN 0.705 nan 8.190 nan 0.000 0.459 230 D N 2.422 122.655 120.400 -0.279 0.000 2.294 230 D HA 0.331 4.973 4.640 0.003 0.000 0.250 230 D C -0.608 175.526 176.300 -0.276 0.000 1.058 230 D CA -0.289 53.562 54.000 -0.249 0.000 0.950 230 D CB 0.847 41.561 40.800 -0.143 0.000 1.158 230 D HN 0.393 nan 8.370 nan 0.000 0.453 231 Y N 1.170 121.338 120.300 -0.220 0.000 2.497 231 Y HA 0.207 4.759 4.550 0.002 0.000 0.334 231 Y C -1.425 174.247 175.900 -0.379 0.000 1.199 231 Y CA -1.602 56.250 58.100 -0.413 0.000 1.425 231 Y CB -0.057 38.222 38.460 -0.302 0.000 1.291 231 Y HN 0.246 nan 8.280 nan 0.000 0.562 232 P HA -0.008 nan 4.420 nan 0.000 0.260 232 P C -0.371 176.861 177.300 -0.114 0.000 1.185 232 P CA 0.447 63.420 63.100 -0.211 0.000 0.763 232 P CB 0.454 32.003 31.700 -0.251 0.000 0.776 233 R N 2.579 123.036 120.500 -0.072 0.000 2.691 233 R HA 0.413 4.754 4.340 0.003 0.000 0.259 233 R C 0.313 176.587 176.300 -0.044 0.000 1.048 233 R CA -0.648 55.423 56.100 -0.049 0.000 1.086 233 R CB 0.808 31.088 30.300 -0.033 0.000 1.166 233 R HN 0.461 nan 8.270 nan 0.000 0.526 234 D N -0.910 119.469 120.400 -0.035 0.000 2.567 234 D HA 0.098 4.739 4.640 0.003 0.000 0.275 234 D C 0.672 176.960 176.300 -0.020 0.000 1.195 234 D CA -0.610 53.374 54.000 -0.027 0.000 1.087 234 D CB 0.276 41.061 40.800 -0.025 0.000 1.165 234 D HN 0.394 nan 8.370 nan 0.000 0.609 235 E N -0.776 119.414 120.200 -0.016 0.000 2.136 235 E HA -0.218 4.133 4.350 0.003 0.000 0.202 235 E C 1.076 177.669 176.600 -0.012 0.000 1.019 235 E CA 1.335 57.727 56.400 -0.013 0.000 0.819 235 E CB -0.186 29.508 29.700 -0.010 0.000 0.739 235 E HN 0.377 nan 8.360 nan 0.000 0.458 236 N N -0.846 117.846 118.700 -0.013 0.000 2.398 236 N HA 0.002 4.743 4.740 0.003 0.000 0.188 236 N C 1.029 176.532 175.510 -0.012 0.000 1.122 236 N CA 0.922 53.965 53.050 -0.011 0.000 0.866 236 N CB 1.279 39.759 38.487 -0.011 0.000 0.970 236 N HN 0.281 nan 8.380 nan 0.000 0.462 237 G N 0.893 109.685 108.800 -0.015 0.000 2.141 237 G HA2 -0.214 3.747 3.960 0.003 0.000 0.242 237 G HA3 -0.214 3.747 3.960 0.003 0.000 0.242 237 G C -0.292 174.599 174.900 -0.015 0.000 0.982 237 G CA -0.232 44.860 45.100 -0.014 0.000 0.662 237 G HN 0.227 nan 8.290 nan 0.000 0.527 238 E N 0.076 120.263 120.200 -0.021 0.000 2.249 238 E HA 0.422 4.774 4.350 0.003 0.000 0.280 238 E C 1.160 177.732 176.600 -0.046 0.000 1.016 238 E CA -0.847 55.537 56.400 -0.027 0.000 0.830 238 E CB 1.252 30.936 29.700 -0.026 0.000 1.081 238 E HN 0.411 nan 8.360 nan 0.000 0.395 239 I N 1.857 122.387 120.570 -0.067 0.000 2.906 239 I HA -0.217 3.955 4.170 0.003 0.000 0.301 239 I C 1.075 177.126 176.117 -0.110 0.000 1.221 239 I CA 0.777 62.001 61.300 -0.127 0.000 1.435 239 I CB 0.321 38.171 38.000 -0.250 0.000 1.345 239 I HN 0.583 nan 8.210 nan 0.000 0.558 240 A N 5.366 128.122 122.820 -0.107 0.000 2.508 240 A HA 0.736 5.058 4.320 0.003 0.000 0.250 240 A C 0.520 178.065 177.584 -0.065 0.000 1.208 240 A CA 0.536 52.529 52.037 -0.074 0.000 0.960 240 A CB 0.401 19.366 19.000 -0.060 0.000 1.099 240 A HN 0.779 nan 8.150 nan 0.000 0.542 241 A N -0.260 122.506 122.820 -0.089 0.000 2.609 241 A HA 0.745 5.066 4.320 0.003 0.000 0.291 241 A C -0.965 176.641 177.584 0.037 0.000 1.096 241 A CA -0.338 51.689 52.037 -0.017 0.000 0.684 241 A CB 0.678 19.670 19.000 -0.014 0.000 1.282 241 A HN 0.993 nan 8.150 nan 0.000 0.412 242 I N -1.536 119.151 120.570 0.195 0.000 3.002 242 I HA 0.669 4.841 4.170 0.003 0.000 0.310 242 I C -0.456 175.979 176.117 0.530 0.000 1.087 242 I CA -1.187 60.294 61.300 0.301 0.000 1.017 242 I CB 1.216 39.295 38.000 0.133 0.000 1.226 242 I HN 0.444 nan 8.210 nan 0.000 0.443 243 I N 3.577 124.479 120.570 0.554 0.000 2.828 243 I HA -0.063 4.108 4.170 0.003 0.000 0.292 243 I C 0.847 177.099 176.117 0.225 0.000 1.206 243 I CA 0.740 62.265 61.300 0.374 0.000 1.420 243 I CB -0.872 37.283 38.000 0.259 0.000 1.368 243 I HN 0.709 nan 8.210 nan 0.000 0.556 244 H N 9.722 128.829 119.070 0.061 0.000 2.871 244 H HA 0.030 4.588 4.556 0.002 0.000 0.355 244 H C -1.607 173.720 175.328 -0.001 0.000 1.092 244 H CA -0.986 55.079 56.048 0.028 0.000 1.420 244 H CB 1.309 31.054 29.762 -0.027 0.000 1.400 244 H HN 0.310 nan 8.280 nan 0.000 0.604 245 P HA -0.135 nan 4.420 nan 0.000 0.216 245 P C 1.010 178.388 177.300 0.131 0.000 1.150 245 P CA 1.365 64.472 63.100 0.013 0.000 0.837 245 P CB 0.366 32.019 31.700 -0.077 0.000 0.786 246 N N -1.072 117.839 118.700 0.351 0.000 2.223 246 N HA -0.132 4.610 4.740 0.003 0.000 0.185 246 N C 1.429 176.938 175.510 -0.002 0.000 1.016 246 N CA 0.731 53.862 53.050 0.136 0.000 0.863 246 N CB -0.868 37.642 38.487 0.038 0.000 0.983 246 N HN 0.080 nan 8.380 nan 0.000 0.429 247 L N 0.494 121.705 121.223 -0.021 0.000 2.249 247 L HA 0.141 4.483 4.340 0.003 0.000 0.207 247 L C 0.379 177.174 176.870 -0.126 0.000 1.090 247 L CA 0.727 55.475 54.840 -0.153 0.000 0.802 247 L CB -0.742 41.164 42.059 -0.254 0.000 0.947 247 L HN 0.045 nan 8.230 nan 0.000 0.453 248 Q N 1.007 120.781 119.800 -0.044 0.000 2.283 248 Q HA -0.005 4.337 4.340 0.003 0.000 0.301 248 Q C 0.111 176.082 176.000 -0.049 0.000 1.063 248 Q CA 1.230 57.015 55.803 -0.029 0.000 0.952 248 Q CB -0.059 28.688 28.738 0.014 0.000 1.166 248 Q HN 0.442 nan 8.270 nan 0.000 0.381 249 D N 2.505 122.866 120.400 -0.065 0.000 3.028 249 D HA -0.159 4.482 4.640 0.003 0.000 0.207 249 D C -0.505 175.741 176.300 -0.091 0.000 1.100 249 D CA 0.995 54.956 54.000 -0.065 0.000 0.995 249 D CB -0.588 40.194 40.800 -0.030 0.000 1.108 249 D HN 0.677 nan 8.370 nan 0.000 0.421 250 Q N 0.692 120.410 119.800 -0.137 0.000 2.225 250 Q HA 0.164 4.506 4.340 0.003 0.000 0.259 250 Q C -0.565 175.293 176.000 -0.237 0.000 0.872 250 Q CA -0.028 55.686 55.803 -0.148 0.000 1.042 250 Q CB -0.025 28.625 28.738 -0.147 0.000 1.142 250 Q HN 0.418 nan 8.270 nan 0.000 0.463 251 D N -0.213 119.995 120.400 -0.321 0.000 2.506 251 D HA -0.106 4.536 4.640 0.003 0.000 0.234 251 D C 0.164 176.125 176.300 -0.564 0.000 1.143 251 D CA 0.728 54.369 54.000 -0.597 0.000 0.871 251 D CB 0.212 40.535 40.800 -0.795 0.000 1.190 251 D HN 0.224 nan 8.370 nan 0.000 0.459 252 W N -1.164 119.857 121.300 -0.466 0.000 1.001 252 W HA -0.308 4.354 4.660 0.003 0.000 0.224 252 W C 0.371 176.792 176.519 -0.163 0.000 0.939 252 W CA 0.467 57.471 57.345 -0.569 0.000 0.362 252 W CB -1.265 27.565 29.460 -1.050 0.000 1.937 252 W HN 0.259 nan 8.180 nan 0.000 1.284 253 K N 2.264 122.699 120.400 0.058 0.000 2.185 253 K HA 0.298 4.619 4.320 0.003 0.000 0.271 253 K C -2.142 174.426 176.600 -0.053 0.000 1.013 253 K CA -1.650 54.687 56.287 0.083 0.000 0.943 253 K CB 0.129 32.635 32.500 0.010 0.000 0.998 253 K HN -0.322 nan 8.250 nan 0.000 0.468 254 P HA 0.071 nan 4.420 nan 0.000 0.271 254 P C -0.968 175.956 177.300 -0.626 0.000 1.216 254 P CA -0.325 62.408 63.100 -0.612 0.000 0.776 254 P CB 0.440 31.860 31.700 -0.466 0.000 0.881 255 L N 4.479 125.276 121.223 -0.710 0.000 2.349 255 L HA 0.383 4.724 4.340 0.003 0.000 0.278 255 L C -0.275 176.263 176.870 -0.554 0.000 0.996 255 L CA -0.412 54.096 54.840 -0.553 0.000 0.825 255 L CB 0.619 42.430 42.059 -0.414 0.000 1.243 255 L HN 0.398 nan 8.230 nan 0.000 0.412 256 H N 4.782 123.756 119.070 -0.160 0.000 2.488 256 H HA 0.322 4.879 4.556 0.002 0.000 0.347 256 H C -1.930 173.346 175.328 -0.088 0.000 1.174 256 H CA -1.905 54.076 56.048 -0.112 0.000 1.307 256 H CB 0.826 30.536 29.762 -0.086 0.000 1.517 256 H HN 0.417 nan 8.280 nan 0.000 0.554 257 P HA -0.242 nan 4.420 nan 0.000 0.222 257 P C 1.621 178.929 177.300 0.013 0.000 1.157 257 P CA 2.309 65.426 63.100 0.029 0.000 0.905 257 P CB -0.216 31.504 31.700 0.034 0.000 0.792 258 G N -1.271 107.540 108.800 0.018 0.000 2.432 258 G HA2 -0.148 3.814 3.960 0.003 0.000 0.219 258 G HA3 -0.148 3.814 3.960 0.003 0.000 0.219 258 G C 0.292 175.173 174.900 -0.032 0.000 1.135 258 G CA 0.360 45.457 45.100 -0.005 0.000 0.767 258 G HN 0.246 nan 8.290 nan 0.000 0.550 259 D N 1.405 121.780 120.400 -0.041 0.000 2.399 259 D HA 0.318 4.959 4.640 0.003 0.000 0.241 259 D C -1.801 174.394 176.300 -0.175 0.000 1.133 259 D CA -1.284 52.655 54.000 -0.102 0.000 0.890 259 D CB 0.771 41.507 40.800 -0.106 0.000 1.201 259 D HN 0.074 nan 8.370 nan 0.000 0.432 263 L N 1.693 123.145 121.223 0.383 0.000 2.408 263 L HA 0.839 5.181 4.340 0.003 0.000 0.268 263 L C -0.237 176.721 176.870 0.147 0.000 0.986 263 L CA -0.202 54.758 54.840 0.200 0.000 0.820 263 L CB 2.052 44.118 42.059 0.013 0.000 1.303 263 L HN 0.749 nan 8.230 nan 0.000 0.411 264 T N 1.396 116.011 114.554 0.102 0.000 2.918 264 T HA 0.356 4.707 4.350 0.003 0.000 0.283 264 T C 1.447 176.167 174.700 0.032 0.000 1.001 264 T CA -0.731 61.404 62.100 0.059 0.000 1.041 264 T CB 0.824 69.722 68.868 0.049 0.000 1.028 264 T HN 0.593 nan 8.240 nan 0.000 0.511 265 L N 0.299 121.531 121.223 0.016 0.000 2.079 265 L HA -0.086 4.256 4.340 0.003 0.000 0.210 265 L C 1.828 178.703 176.870 0.007 0.000 1.081 265 L CA 1.509 56.352 54.840 0.006 0.000 0.752 265 L CB -0.587 41.471 42.059 -0.002 0.000 0.896 265 L HN 0.715 nan 8.230 nan 0.000 0.433 266 D N 0.005 120.412 120.400 0.011 0.000 2.392 266 D HA 0.020 4.661 4.640 0.003 0.000 0.228 266 D C 1.496 177.806 176.300 0.017 0.000 1.003 266 D CA 0.981 54.988 54.000 0.012 0.000 0.917 266 D CB 0.008 40.816 40.800 0.013 0.000 0.890 266 D HN 0.443 nan 8.370 nan 0.000 0.532 267 G N 0.811 109.623 108.800 0.020 0.000 2.157 267 G HA2 -0.314 3.648 3.960 0.003 0.000 0.248 267 G HA3 -0.314 3.648 3.960 0.003 0.000 0.248 267 G C 0.315 175.241 174.900 0.043 0.000 0.979 267 G CA 0.385 45.499 45.100 0.023 0.000 0.650 267 G HN 0.524 nan 8.290 nan 0.000 0.529 268 K N 0.089 120.523 120.400 0.057 0.000 2.098 268 K HA 0.695 5.016 4.320 0.003 0.000 0.261 268 K C -0.352 176.321 176.600 0.122 0.000 0.987 268 K CA -0.452 55.881 56.287 0.077 0.000 0.916 268 K CB 1.340 33.878 32.500 0.063 0.000 1.039 268 K HN -0.032 nan 8.250 nan 0.000 0.455 269 T N 3.218 117.855 114.554 0.138 0.000 2.806 269 T HA 0.339 4.690 4.350 0.003 0.000 0.290 269 T C -0.076 174.713 174.700 0.148 0.000 0.966 269 T CA -0.551 61.662 62.100 0.189 0.000 1.060 269 T CB 0.158 69.124 68.868 0.164 0.000 0.927 269 T HN 0.441 nan 8.240 nan 0.000 0.485 270 I N 7.071 127.760 120.570 0.197 0.000 2.312 270 I HA 0.326 4.498 4.170 0.003 0.000 0.290 270 I C -1.891 174.295 176.117 0.116 0.000 1.008 270 I CA -2.263 59.149 61.300 0.186 0.000 1.226 270 I CB 1.493 39.675 38.000 0.302 0.000 1.371 270 I HN 0.388 nan 8.210 nan 0.000 0.468 271 P HA 0.159 nan 4.420 nan 0.000 0.280 271 P C 0.474 177.781 177.300 0.012 0.000 1.272 271 P CA -0.643 62.456 63.100 -0.001 0.000 0.819 271 P CB 1.616 33.317 31.700 0.001 0.000 1.122 272 L N 1.484 122.692 121.223 -0.024 0.000 1.955 272 L HA 0.065 4.406 4.340 0.003 0.000 0.213 272 L C 1.289 178.177 176.870 0.030 0.000 1.072 272 L CA 2.970 57.809 54.840 -0.002 0.000 0.755 272 L CB -1.746 40.291 42.059 -0.037 0.000 0.888 272 L HN 0.864 nan 8.230 nan 0.000 0.432 273 G N -1.824 106.989 108.800 0.021 0.000 2.697 273 G HA2 0.247 4.209 3.960 0.003 0.000 0.240 273 G HA3 0.247 4.209 3.960 0.003 0.000 0.240 273 G C 0.695 175.613 174.900 0.030 0.000 1.346 273 G CA 0.091 45.208 45.100 0.028 0.000 0.887 273 G HN 1.815 nan 8.290 nan 0.000 0.569 274 G N -1.288 107.531 108.800 0.031 0.000 2.750 274 G HA2 0.355 4.317 3.960 0.003 0.000 0.228 274 G HA3 0.355 4.317 3.960 0.003 0.000 0.228 274 G C 0.017 174.934 174.900 0.028 0.000 1.367 274 G CA 0.915 46.033 45.100 0.031 0.000 0.871 274 G HN 2.676 nan 8.290 nan 0.000 0.560 275 D N -1.642 118.776 120.400 0.030 0.000 2.992 275 D HA 0.461 5.103 4.640 0.003 0.000 0.372 275 D C 0.422 176.744 176.300 0.037 0.000 1.374 275 D CA 0.482 54.500 54.000 0.030 0.000 0.769 275 D CB -0.590 40.225 40.800 0.026 0.000 1.215 275 D HN 1.592 nan 8.370 nan 0.000 0.473 276 C N -2.546 116.777 119.300 0.039 0.000 3.306 276 C HA 0.805 5.267 4.460 0.003 0.000 0.335 276 C C -0.040 174.967 174.990 0.028 0.000 1.382 276 C CA -0.701 58.345 59.018 0.047 0.000 1.254 276 C CB 1.224 28.998 27.740 0.056 0.000 1.555 276 C HN 0.141 nan 8.230 nan 0.000 0.463 277 T N 1.564 116.132 114.554 0.022 0.000 2.913 277 T HA 0.595 4.947 4.350 0.003 0.000 0.297 277 T C 0.295 174.907 174.700 -0.146 0.000 1.029 277 T CA 0.215 62.255 62.100 -0.100 0.000 1.104 277 T CB 0.884 69.695 68.868 -0.095 0.000 0.964 277 T HN 1.706 nan 8.240 nan 0.000 0.532 278 V N 0.703 120.430 119.914 -0.311 0.000 3.160 278 V HA 0.722 4.844 4.120 0.003 0.000 0.310 278 V C -2.039 173.782 176.094 -0.455 0.000 1.181 278 V CA -1.249 60.947 62.300 -0.174 0.000 1.047 278 V CB 1.802 33.627 31.823 0.003 0.000 1.068 278 V HN 0.754 nan 8.190 nan 0.000 0.441 279 Y N 1.995 122.315 120.300 0.033 0.000 2.426 279 Y HA 0.615 5.166 4.550 0.002 0.000 0.325 279 Y C -2.569 173.261 175.900 -0.116 0.000 0.989 279 Y CA -2.529 55.561 58.100 -0.017 0.000 1.284 279 Y CB 1.918 40.477 38.460 0.165 0.000 1.104 279 Y HN 0.489 nan 8.280 nan 0.000 0.481 280 P HA 0.165 nan 4.420 nan 0.000 0.271 280 P C -0.526 176.530 177.300 -0.407 0.000 1.220 280 P CA 0.081 63.002 63.100 -0.298 0.000 0.768 280 P CB 1.856 33.118 31.700 -0.730 0.000 0.848 281 V N 0.370 120.079 119.914 -0.341 0.000 3.040 281 V HA 0.593 4.714 4.120 0.003 0.000 0.312 281 V C -0.219 175.680 176.094 -0.325 0.000 1.115 281 V CA -0.936 60.923 62.300 -0.736 0.000 0.998 281 V CB 1.257 32.336 31.823 -1.239 0.000 1.042 281 V HN 0.393 nan 8.190 nan 0.000 0.433 282 F N 0.325 120.036 119.950 -0.398 0.000 3.074 282 F HA -0.162 4.367 4.527 0.003 0.000 0.289 282 F C 0.488 176.259 175.800 -0.047 0.000 0.863 282 F CA 0.823 58.722 58.000 -0.168 0.000 1.121 282 F CB -2.006 37.000 39.000 0.010 0.000 1.169 282 F HN 0.442 nan 8.300 nan 0.000 0.570 283 V N 1.752 121.669 119.914 0.004 0.000 2.420 283 V HA 0.086 4.207 4.120 0.003 0.000 0.274 283 V C 1.270 177.412 176.094 0.080 0.000 1.003 283 V CA 0.681 62.998 62.300 0.029 0.000 1.092 283 V CB 0.499 32.231 31.823 -0.150 0.000 1.002 283 V HN 0.635 nan 8.190 nan 0.000 0.473 284 N N 2.504 121.298 118.700 0.157 0.000 2.814 284 N HA -0.160 4.582 4.740 0.003 0.000 0.247 284 N C -0.100 175.539 175.510 0.214 0.000 1.089 284 N CA 0.922 54.103 53.050 0.218 0.000 0.682 284 N CB -0.585 38.028 38.487 0.210 0.000 0.970 284 N HN 0.968 nan 8.380 nan 0.000 0.554 285 E N 0.109 120.406 120.200 0.161 0.000 2.259 285 E HA 0.659 5.011 4.350 0.003 0.000 0.281 285 E C 1.202 177.858 176.600 0.094 0.000 1.027 285 E CA 0.261 56.669 56.400 0.014 0.000 0.838 285 E CB 0.802 30.338 29.700 -0.274 0.000 1.066 285 E HN 0.261 nan 8.360 nan 0.000 0.401 286 A N 4.928 127.779 122.820 0.052 0.000 1.892 286 A HA -0.190 4.131 4.320 0.003 0.000 0.218 286 A C 2.063 179.697 177.584 0.083 0.000 1.188 286 A CA 2.148 54.227 52.037 0.069 0.000 0.631 286 A CB -1.061 17.911 19.000 -0.048 0.000 0.822 286 A HN 0.803 nan 8.150 nan 0.000 0.447 287 A N -2.104 120.655 122.820 -0.103 0.000 2.172 287 A HA 0.052 4.373 4.320 0.003 0.000 0.216 287 A C 1.549 179.238 177.584 0.175 0.000 1.154 287 A CA 1.070 53.061 52.037 -0.076 0.000 0.701 287 A CB -0.534 18.316 19.000 -0.250 0.000 0.789 287 A HN 0.579 nan 8.150 nan 0.000 0.465 288 Y N -2.390 117.965 120.300 0.092 0.000 2.457 288 Y HA 0.196 4.748 4.550 0.003 0.000 0.263 288 Y C 1.429 177.378 175.900 0.081 0.000 1.164 288 Y CA -1.202 56.918 58.100 0.033 0.000 1.274 288 Y CB -1.077 37.343 38.460 -0.067 0.000 1.097 288 Y HN 0.387 nan 8.280 nan 0.000 0.523 289 Y N 0.838 121.256 120.300 0.196 0.000 2.090 289 Y HA -0.218 4.333 4.550 0.002 0.000 0.274 289 Y C 2.601 178.576 175.900 0.126 0.000 1.110 289 Y CA 1.990 60.194 58.100 0.174 0.000 1.092 289 Y CB -0.631 37.888 38.460 0.099 0.000 0.992 289 Y HN 0.116 nan 8.280 nan 0.000 0.479 290 E N 1.117 121.481 120.200 0.273 0.000 2.068 290 E HA -0.290 4.062 4.350 0.003 0.000 0.207 290 E C 0.830 177.503 176.600 0.121 0.000 1.032 290 E CA 1.757 58.254 56.400 0.161 0.000 0.839 290 E CB -0.309 29.469 29.700 0.129 0.000 0.758 290 E HN 0.355 nan 8.360 nan 0.000 0.457 291 K N 1.412 121.889 120.400 0.128 0.000 3.319 291 K HA 0.000 4.322 4.320 0.003 0.000 0.296 291 K C -0.474 176.130 176.600 0.008 0.000 0.916 291 K CA 0.124 56.447 56.287 0.059 0.000 1.103 291 K CB -0.382 32.147 32.500 0.048 0.000 1.142 291 K HN 0.144 nan 8.250 nan 0.000 0.416 292 K N 1.853 122.272 120.400 0.031 0.000 4.753 292 K HA -0.260 4.062 4.320 0.003 0.000 0.281 292 K C -0.396 176.157 176.600 -0.079 0.000 0.743 292 K CA 0.810 57.096 56.287 -0.001 0.000 0.788 292 K CB -1.096 31.395 32.500 -0.015 0.000 1.953 292 K HN 0.505 nan 8.250 nan 0.000 0.400 293 E N 0.232 120.375 120.200 -0.095 0.000 2.307 293 E HA 0.416 4.767 4.350 0.003 0.000 0.280 293 E C -0.098 176.318 176.600 -0.306 0.000 0.900 293 E CA -0.044 56.235 56.400 -0.201 0.000 0.790 293 E CB 1.465 31.043 29.700 -0.204 0.000 1.261 293 E HN 0.228 nan 8.360 nan 0.000 0.405 294 A N 4.572 127.047 122.820 -0.575 0.000 1.887 294 A HA 0.323 4.645 4.320 0.003 0.000 0.212 294 A C 0.214 177.746 177.584 -0.087 0.000 1.198 294 A CA 1.195 52.812 52.037 -0.699 0.000 0.628 294 A CB -0.172 18.327 19.000 -0.835 0.000 0.847 294 A HN 0.612 nan 8.150 nan 0.000 0.449 295 F N -4.374 115.490 119.950 -0.144 0.000 2.831 295 F HA 0.749 5.278 4.527 0.003 0.000 0.318 295 F C -0.562 175.226 175.800 -0.020 0.000 1.174 295 F CA -1.296 56.675 58.000 -0.048 0.000 0.918 295 F CB 0.946 39.883 39.000 -0.104 0.000 1.364 295 F HN 0.102 nan 8.300 nan 0.000 0.475 296 A N 1.442 124.429 122.820 0.279 0.000 2.292 296 A HA 0.578 4.900 4.320 0.003 0.000 0.319 296 A C -0.697 177.096 177.584 0.349 0.000 1.206 296 A CA -0.877 51.276 52.037 0.194 0.000 0.835 296 A CB 0.725 19.879 19.000 0.257 0.000 1.164 296 A HN 0.697 nan 8.150 nan 0.000 0.505 297 K N 1.752 122.297 120.400 0.242 0.000 2.349 297 K HA 0.352 4.674 4.320 0.003 0.000 0.288 297 K C 0.080 176.831 176.600 0.251 0.000 1.058 297 K CA 0.251 56.702 56.287 0.273 0.000 0.953 297 K CB 0.569 33.177 32.500 0.180 0.000 0.997 297 K HN 0.852 nan 8.250 nan 0.000 0.477 298 T N -0.437 114.293 114.554 0.293 0.000 2.887 298 T HA 0.389 4.741 4.350 0.003 0.000 0.288 298 T C -0.023 174.911 174.700 0.390 0.000 1.021 298 T CA -0.947 61.363 62.100 0.350 0.000 1.000 298 T CB 1.566 70.703 68.868 0.447 0.000 1.034 298 T HN 0.446 nan 8.240 nan 0.000 0.467 299 T N 0.544 115.278 114.554 0.299 0.000 2.909 299 T HA 0.511 4.863 4.350 0.003 0.000 0.286 299 T C -0.230 174.549 174.700 0.132 0.000 1.002 299 T CA -1.014 61.242 62.100 0.259 0.000 1.074 299 T CB 1.176 70.139 68.868 0.157 0.000 0.984 299 T HN 0.854 nan 8.240 nan 0.000 0.495 300 K N 2.604 122.983 120.400 -0.035 0.000 2.183 300 K HA 0.636 4.957 4.320 0.003 0.000 0.274 300 K C -0.566 175.906 176.600 -0.213 0.000 1.009 300 K CA -0.891 55.170 56.287 -0.377 0.000 0.888 300 K CB 0.320 32.375 32.500 -0.742 0.000 1.078 300 K HN 0.759 nan 8.250 nan 0.000 0.459 301 L N -0.042 121.038 121.223 -0.239 0.000 2.403 301 L HA 0.649 4.990 4.340 0.003 0.000 0.253 301 L C -1.126 175.655 176.870 -0.149 0.000 1.045 301 L CA -0.991 53.767 54.840 -0.137 0.000 0.845 301 L CB 2.201 44.220 42.059 -0.067 0.000 1.447 301 L HN 0.402 nan 8.230 nan 0.000 0.411 302 T N 2.278 116.774 114.554 -0.095 0.000 2.771 302 T HA 0.636 4.988 4.350 0.003 0.000 0.281 302 T C -0.203 174.460 174.700 -0.061 0.000 0.982 302 T CA -0.358 61.692 62.100 -0.083 0.000 0.978 302 T CB 1.253 70.082 68.868 -0.065 0.000 0.930 302 T HN 0.389 nan 8.240 nan 0.000 0.447 303 L N 3.622 124.809 121.223 -0.059 0.000 2.322 303 L HA 0.525 4.866 4.340 0.003 0.000 0.279 303 L C 0.187 177.024 176.870 -0.055 0.000 1.036 303 L CA -1.099 53.711 54.840 -0.049 0.000 0.807 303 L CB 1.034 43.065 42.059 -0.045 0.000 1.226 303 L HN 0.511 nan 8.230 nan 0.000 0.433 304 N N 1.777 120.447 118.700 -0.050 0.000 2.399 304 N HA 0.623 5.364 4.740 0.003 0.000 0.295 304 N C -0.745 174.733 175.510 -0.054 0.000 1.048 304 N CA -0.348 52.669 53.050 -0.055 0.000 0.886 304 N CB 2.317 40.780 38.487 -0.041 0.000 1.185 304 N HN 0.657 nan 8.380 nan 0.000 0.487 305 A N 1.844 124.625 122.820 -0.065 0.000 2.330 305 A HA 0.412 4.733 4.320 0.003 0.000 0.327 305 A C 0.229 177.799 177.584 -0.024 0.000 1.155 305 A CA -0.728 51.279 52.037 -0.049 0.000 0.803 305 A CB 1.073 20.029 19.000 -0.074 0.000 1.208 305 A HN 0.501 nan 8.150 nan 0.000 0.477 306 K N 1.178 121.579 120.400 0.001 0.000 2.276 306 K HA 0.242 4.564 4.320 0.003 0.000 0.259 306 K C 0.617 177.245 176.600 0.046 0.000 1.001 306 K CA 0.178 56.479 56.287 0.023 0.000 0.927 306 K CB 0.436 32.956 32.500 0.033 0.000 0.969 306 K HN 0.868 nan 8.250 nan 0.000 0.490 307 S N 1.317 117.054 115.700 0.062 0.000 2.572 307 S HA 0.280 4.752 4.470 0.003 0.000 0.279 307 S C 0.364 175.046 174.600 0.138 0.000 1.341 307 S CA -0.725 57.540 58.200 0.107 0.000 1.043 307 S CB -0.020 63.236 63.200 0.095 0.000 0.887 307 S HN 0.547 nan 8.310 nan 0.000 0.516 308 I N -1.408 119.291 120.570 0.215 0.000 3.002 308 I HA 0.829 5.000 4.170 0.003 0.000 0.310 308 I C -0.481 175.828 176.117 0.320 0.000 1.087 308 I CA -1.342 60.117 61.300 0.265 0.000 1.017 308 I CB 2.157 40.341 38.000 0.306 0.000 1.226 308 I HN 0.782 nan 8.210 nan 0.000 0.443 309 R N 3.314 123.970 120.500 0.261 0.000 2.563 309 R HA 0.346 4.688 4.340 0.003 0.000 0.262 309 R C -1.207 175.061 176.300 -0.054 0.000 1.128 309 R CA -0.510 55.651 56.100 0.100 0.000 0.969 309 R CB 1.801 32.120 30.300 0.032 0.000 1.251 309 R HN 1.094 nan 8.270 nan 0.000 0.442 310 C N 0.000 119.017 119.300 -0.471 0.000 2.653 310 C HA 0.000 4.462 4.460 0.003 0.000 0.325 310 C CA 0.000 58.650 59.018 -0.614 0.000 1.963 310 C CB 0.000 27.116 27.740 -1.039 0.000 2.134 310 C HN 0.000 nan 8.230 nan 0.000 0.568