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 2q51_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 0.000 176.790 176.600 0.316 0.000 1.382 9 E CA 0.000 56.541 56.400 0.234 0.000 0.976 9 E CB 0.000 29.801 29.700 0.168 0.000 0.812 10 H N 5.571 124.738 119.070 0.163 0.000 2.929 10 H HA 0.153 4.710 4.556 0.002 0.000 0.317 10 H C -0.302 175.101 175.328 0.124 0.000 1.031 10 H CA 0.135 56.278 56.048 0.159 0.000 1.466 10 H CB 0.581 30.384 29.762 0.069 0.000 1.482 10 H HN 0.463 nan 8.280 nan 0.000 0.561 11 I N 4.947 125.293 120.570 -0.374 0.000 2.519 11 I HA -0.009 4.163 4.170 0.002 0.000 0.287 11 I C 1.053 176.888 176.117 -0.469 0.000 1.047 11 I CA -0.032 61.087 61.300 -0.302 0.000 1.381 11 I CB 1.589 39.508 38.000 -0.136 0.000 1.417 11 I HN 0.719 nan 8.210 nan 0.000 0.540 12 Q N 3.146 122.811 119.800 -0.226 0.000 2.570 12 Q HA 0.204 4.546 4.340 0.002 0.000 0.222 12 Q C -0.093 175.815 176.000 -0.154 0.000 0.769 12 Q CA 0.407 56.123 55.803 -0.145 0.000 0.934 12 Q CB 0.737 29.442 28.738 -0.055 0.000 1.309 12 Q HN 0.516 nan 8.270 nan 0.000 0.565 13 K N 1.263 121.507 120.400 -0.259 0.000 2.234 13 K HA 0.461 4.782 4.320 0.002 0.000 0.277 13 K C -0.992 175.482 176.600 -0.211 0.000 1.038 13 K CA -0.125 55.873 56.287 -0.482 0.000 0.888 13 K CB 1.913 33.736 32.500 -1.129 0.000 1.091 13 K HN -0.173 nan 8.250 nan 0.000 0.467 14 V N 2.308 122.250 119.914 0.048 0.000 2.524 14 V HA 0.567 4.688 4.120 0.002 0.000 0.297 14 V C -0.770 175.513 176.094 0.315 0.000 1.035 14 V CA -0.951 61.448 62.300 0.164 0.000 0.867 14 V CB 1.589 33.480 31.823 0.114 0.000 1.004 14 V HN 0.869 nan 8.190 nan 0.000 0.426 15 A N 5.736 128.689 122.820 0.222 0.000 2.355 15 A HA 0.940 5.262 4.320 0.002 0.000 0.324 15 A C -0.766 176.785 177.584 -0.056 0.000 1.117 15 A CA -0.611 51.463 52.037 0.061 0.000 0.785 15 A CB 1.133 19.901 19.000 -0.387 0.000 1.254 15 A HN 0.780 nan 8.150 nan 0.000 0.453 16 I N 2.789 123.441 120.570 0.136 0.000 2.359 16 I HA 0.293 4.465 4.170 0.002 0.000 0.284 16 I C -1.147 175.188 176.117 0.364 0.000 1.018 16 I CA -0.286 61.157 61.300 0.239 0.000 1.173 16 I CB 0.738 38.911 38.000 0.289 0.000 1.326 16 I HN 0.412 nan 8.210 nan 0.000 0.462 17 F N 3.961 123.960 119.950 0.082 0.000 2.394 17 F HA 0.692 5.220 4.527 0.002 0.000 0.340 17 F C 0.913 176.738 175.800 0.041 0.000 1.105 17 F CA -1.212 56.813 58.000 0.042 0.000 1.124 17 F CB 1.505 40.465 39.000 -0.066 0.000 1.145 17 F HN 0.375 nan 8.300 nan 0.000 0.505 18 G N -0.380 108.537 108.800 0.194 0.000 2.672 18 G HA2 0.500 4.461 3.960 0.002 0.000 0.292 18 G HA3 0.500 4.461 3.960 0.002 0.000 0.292 18 G C 0.285 175.179 174.900 -0.010 0.000 1.375 18 G CA -0.337 44.799 45.100 0.060 0.000 0.890 18 G HN 1.090 nan 8.290 nan 0.000 0.476 19 G N -0.872 107.910 108.800 -0.030 0.000 2.155 19 G HA2 -0.274 3.687 3.960 0.002 0.000 0.257 19 G HA3 -0.274 3.687 3.960 0.002 0.000 0.257 19 G C 1.293 176.195 174.900 0.003 0.000 0.983 19 G CA 1.585 46.682 45.100 -0.004 0.000 0.676 19 G HN 1.405 nan 8.290 nan 0.000 0.528 20 T N -0.740 113.769 114.554 -0.074 0.000 2.635 20 T HA -0.071 4.280 4.350 0.002 0.000 0.267 20 T C 1.067 175.819 174.700 0.087 0.000 1.040 20 T CA 1.781 63.832 62.100 -0.082 0.000 1.156 20 T CB -0.107 68.590 68.868 -0.286 0.000 0.863 20 T HN 0.747 nan 8.240 nan 0.000 0.430 21 H N -0.859 118.256 119.070 0.074 0.000 2.469 21 H HA 0.484 5.042 4.556 0.002 0.000 0.342 21 H C 1.372 176.753 175.328 0.088 0.000 1.115 21 H CA -0.771 55.364 56.048 0.145 0.000 1.204 21 H CB 1.737 31.622 29.762 0.204 0.000 1.492 21 H HN 0.223 nan 8.280 nan 0.000 0.499 22 G N 2.104 111.026 108.800 0.203 0.000 2.443 22 G HA2 -0.252 3.709 3.960 0.002 0.000 0.219 22 G HA3 -0.252 3.709 3.960 0.002 0.000 0.219 22 G C 0.914 175.855 174.900 0.069 0.000 1.131 22 G CA 0.690 45.855 45.100 0.109 0.000 0.775 22 G HN 0.662 nan 8.290 nan 0.000 0.547 23 N N 0.862 119.597 118.700 0.058 0.000 2.080 23 N HA -0.014 4.727 4.740 0.002 0.000 0.189 23 N C 0.657 176.188 175.510 0.035 0.000 1.036 23 N CA 0.496 53.563 53.050 0.029 0.000 0.846 23 N CB -0.224 38.271 38.487 0.013 0.000 1.015 23 N HN 0.313 nan 8.380 nan 0.000 0.423 24 E N 0.130 120.371 120.200 0.068 0.000 2.558 24 E HA -0.030 4.322 4.350 0.002 0.000 0.255 24 E C 0.297 176.905 176.600 0.013 0.000 0.968 24 E CA 0.206 56.636 56.400 0.050 0.000 0.939 24 E CB 0.434 30.195 29.700 0.101 0.000 0.921 24 E HN 0.362 nan 8.360 nan 0.000 0.477 25 L N 2.116 123.308 121.223 -0.052 0.000 2.854 25 L HA 0.017 4.358 4.340 0.002 0.000 0.249 25 L C 1.981 178.750 176.870 -0.168 0.000 1.091 25 L CA 0.025 54.819 54.840 -0.076 0.000 0.935 25 L CB 0.116 42.089 42.059 -0.145 0.000 1.367 25 L HN 0.504 nan 8.230 nan 0.000 0.524 26 T N 0.567 114.986 114.554 -0.226 0.000 2.802 26 T HA -0.190 4.161 4.350 0.002 0.000 0.269 26 T C 1.706 176.329 174.700 -0.130 0.000 1.062 26 T CA 1.862 63.820 62.100 -0.236 0.000 1.133 26 T CB -0.248 68.519 68.868 -0.168 0.000 0.852 26 T HN 0.576 nan 8.240 nan 0.000 0.485 27 G N 0.050 108.810 108.800 -0.066 0.000 2.492 27 G HA2 -0.021 3.940 3.960 0.002 0.000 0.214 27 G HA3 -0.021 3.940 3.960 0.002 0.000 0.214 27 G C 1.647 176.551 174.900 0.006 0.000 1.147 27 G CA 0.369 45.449 45.100 -0.034 0.000 0.809 27 G HN 0.447 nan 8.290 nan 0.000 0.533 28 V N 0.648 120.601 119.914 0.064 0.000 2.343 28 V HA -0.112 4.009 4.120 0.002 0.000 0.247 28 V C 2.448 178.640 176.094 0.163 0.000 1.051 28 V CA 1.354 63.722 62.300 0.114 0.000 1.036 28 V CB -0.607 31.317 31.823 0.169 0.000 0.654 28 V HN 0.252 nan 8.190 nan 0.000 0.451 29 F N -0.261 119.611 119.950 -0.129 0.000 2.128 29 F HA -0.020 4.508 4.527 0.002 0.000 0.295 29 F C 2.134 177.777 175.800 -0.262 0.000 1.100 29 F CA 0.988 58.894 58.000 -0.158 0.000 1.260 29 F CB -0.876 38.030 39.000 -0.157 0.000 1.009 29 F HN 0.020 nan 8.300 nan 0.000 0.476 30 L N -0.862 120.250 121.223 -0.185 0.000 1.994 30 L HA -0.232 4.109 4.340 0.002 0.000 0.208 30 L C 2.445 178.815 176.870 -0.834 0.000 1.071 30 L CA 0.992 55.395 54.840 -0.728 0.000 0.745 30 L CB -0.979 40.559 42.059 -0.869 0.000 0.892 30 L HN -0.062 nan 8.230 nan 0.000 0.431 31 V N 0.139 119.861 119.914 -0.321 0.000 2.231 31 V HA -0.379 3.742 4.120 0.002 0.000 0.248 31 V C 2.537 178.668 176.094 0.061 0.000 1.054 31 V CA 2.133 64.472 62.300 0.066 0.000 1.015 31 V CB -0.594 31.316 31.823 0.144 0.000 0.638 31 V HN 0.430 nan 8.190 nan 0.000 0.444 32 K N -0.751 119.645 120.400 -0.008 0.000 2.034 32 K HA -0.312 4.009 4.320 0.002 0.000 0.214 32 K C 2.165 178.775 176.600 0.016 0.000 1.051 32 K CA 2.323 58.606 56.287 -0.006 0.000 0.931 32 K CB -0.535 31.926 32.500 -0.065 0.000 0.715 32 K HN 0.670 nan 8.250 nan 0.000 0.446 33 H N -0.356 118.626 119.070 -0.146 0.000 2.353 33 H HA -0.193 4.364 4.556 0.002 0.000 0.298 33 H C 1.655 177.002 175.328 0.032 0.000 1.103 33 H CA 2.158 58.132 56.048 -0.122 0.000 1.293 33 H CB -0.022 29.589 29.762 -0.252 0.000 1.372 33 H HN 0.307 nan 8.280 nan 0.000 0.501 34 W N 0.380 121.717 121.300 0.062 0.000 2.409 34 W HA -0.019 4.642 4.660 0.001 0.000 0.299 34 W C 2.212 178.730 176.519 -0.002 0.000 1.203 34 W CA 0.334 57.684 57.345 0.008 0.000 1.298 34 W CB -1.022 28.497 29.460 0.099 0.000 1.127 34 W HN 0.261 nan 8.180 nan 0.000 0.528 35 L N 0.395 121.765 121.223 0.246 0.000 2.551 35 L HA -0.205 4.136 4.340 0.002 0.000 0.230 35 L C 1.667 178.589 176.870 0.086 0.000 1.163 35 L CA 1.255 56.191 54.840 0.159 0.000 0.826 35 L CB -0.275 41.853 42.059 0.115 0.000 0.943 35 L HN -0.070 nan 8.230 nan 0.000 0.452 36 E N -1.329 118.893 120.200 0.036 0.000 2.434 36 E HA 0.074 4.426 4.350 0.002 0.000 0.207 36 E C -0.057 176.524 176.600 -0.033 0.000 0.929 36 E CA 0.036 56.429 56.400 -0.012 0.000 1.001 36 E CB 0.634 30.305 29.700 -0.049 0.000 1.016 36 E HN 0.131 nan 8.360 nan 0.000 0.502 37 N N -0.896 117.776 118.700 -0.047 0.000 3.151 37 N HA 0.126 4.868 4.740 0.002 0.000 0.219 37 N C -0.224 175.325 175.510 0.064 0.000 1.434 37 N CA 0.166 53.199 53.050 -0.028 0.000 0.767 37 N CB 0.668 39.103 38.487 -0.087 0.000 1.564 37 N HN 0.030 nan 8.380 nan 0.000 0.612 38 G N 0.753 109.611 108.800 0.097 0.000 3.061 38 G HA2 0.133 4.094 3.960 0.002 0.000 0.208 38 G HA3 0.133 4.094 3.960 0.002 0.000 0.208 38 G C 1.355 176.253 174.900 -0.002 0.000 1.175 38 G CA 0.466 45.602 45.100 0.060 0.000 0.812 38 G HN 0.625 nan 8.290 nan 0.000 0.523 39 A N 1.153 123.995 122.820 0.037 0.000 1.903 39 A HA -0.191 4.130 4.320 0.002 0.000 0.219 39 A C 2.082 179.669 177.584 0.005 0.000 1.191 39 A CA 1.973 54.024 52.037 0.024 0.000 0.638 39 A CB -0.414 18.610 19.000 0.040 0.000 0.823 39 A HN 0.515 nan 8.150 nan 0.000 0.451 40 E N 0.064 120.292 120.200 0.047 0.000 2.265 40 E HA -0.154 4.197 4.350 0.002 0.000 0.196 40 E C 1.644 178.156 176.600 -0.146 0.000 0.996 40 E CA 1.477 57.893 56.400 0.027 0.000 0.832 40 E CB -0.242 29.589 29.700 0.219 0.000 0.756 40 E HN 0.841 nan 8.360 nan 0.000 0.491 41 I N -2.132 118.263 120.570 -0.293 0.000 4.139 41 I HA 0.200 4.371 4.170 0.002 0.000 0.335 41 I C -0.052 175.943 176.117 -0.205 0.000 1.327 41 I CA -0.620 60.432 61.300 -0.414 0.000 1.112 41 I CB 0.436 37.888 38.000 -0.913 0.000 1.058 41 I HN -0.169 nan 8.210 nan 0.000 0.396 42 Q N 2.924 122.658 119.800 -0.110 0.000 2.327 42 Q HA 0.450 4.791 4.340 0.002 0.000 0.254 42 Q C -0.535 175.458 176.000 -0.012 0.000 0.952 42 Q CA 0.246 56.028 55.803 -0.035 0.000 0.884 42 Q CB 1.274 30.010 28.738 -0.003 0.000 1.224 42 Q HN 0.301 nan 8.270 nan 0.000 0.422 43 R N 0.245 120.765 120.500 0.034 0.000 2.854 43 R HA 0.432 4.774 4.340 0.002 0.000 0.271 43 R C -0.564 175.821 176.300 0.141 0.000 0.994 43 R CA -0.717 55.436 56.100 0.088 0.000 0.945 43 R CB 1.108 31.491 30.300 0.138 0.000 1.194 43 R HN 0.709 nan 8.270 nan 0.000 0.476 44 T N -1.645 113.052 114.554 0.237 0.000 2.799 44 T HA 0.379 4.730 4.350 0.002 0.000 0.296 44 T C 1.026 175.807 174.700 0.134 0.000 0.947 44 T CA 0.425 62.634 62.100 0.181 0.000 1.141 44 T CB 0.700 69.689 68.868 0.202 0.000 0.891 44 T HN 0.800 nan 8.240 nan 0.000 0.533 45 G N 1.623 110.480 108.800 0.094 0.000 2.137 45 G HA2 -0.080 3.882 3.960 0.002 0.000 0.237 45 G HA3 -0.080 3.882 3.960 0.002 0.000 0.237 45 G C -0.455 174.499 174.900 0.091 0.000 1.002 45 G CA 0.039 45.195 45.100 0.092 0.000 0.702 45 G HN 0.889 nan 8.290 nan 0.000 0.515 46 L N -0.380 120.887 121.223 0.074 0.000 2.469 46 L HA 0.802 5.143 4.340 0.002 0.000 0.256 46 L C -0.478 176.422 176.870 0.051 0.000 1.006 46 L CA -1.204 53.665 54.840 0.049 0.000 0.832 46 L CB 2.083 44.179 42.059 0.062 0.000 1.421 46 L HN 0.449 nan 8.230 nan 0.000 0.410 47 E N 1.321 121.544 120.200 0.038 0.000 2.191 47 E HA 0.657 5.008 4.350 0.002 0.000 0.263 47 E C -1.918 174.747 176.600 0.109 0.000 0.881 47 E CA -0.683 55.756 56.400 0.065 0.000 0.757 47 E CB 1.884 31.613 29.700 0.047 0.000 1.147 47 E HN 0.250 nan 8.360 nan 0.000 0.414 48 V N 4.629 124.617 119.914 0.123 0.000 2.304 48 V HA 0.291 4.412 4.120 0.002 0.000 0.278 48 V C -0.258 175.954 176.094 0.196 0.000 1.018 48 V CA -0.784 61.606 62.300 0.149 0.000 0.814 48 V CB 1.073 32.928 31.823 0.055 0.000 1.021 48 V HN 0.696 nan 8.190 nan 0.000 0.440 49 K N 7.507 128.096 120.400 0.315 0.000 2.266 49 K HA 0.401 4.722 4.320 0.002 0.000 0.274 49 K C -2.432 174.405 176.600 0.395 0.000 1.090 49 K CA -1.875 54.631 56.287 0.365 0.000 0.925 49 K CB 1.295 34.087 32.500 0.487 0.000 1.225 49 K HN 0.387 nan 8.250 nan 0.000 0.458 50 P HA 0.070 nan 4.420 nan 0.000 0.271 50 P C -1.068 176.527 177.300 0.491 0.000 1.216 50 P CA -0.087 63.268 63.100 0.425 0.000 0.776 50 P CB 0.485 32.469 31.700 0.473 0.000 0.881 51 F N 2.845 122.961 119.950 0.276 0.000 2.608 51 F HA 0.385 4.913 4.527 0.002 0.000 0.309 51 F C -1.138 174.702 175.800 0.067 0.000 1.103 51 F CA -1.165 56.946 58.000 0.184 0.000 0.954 51 F CB 1.435 40.555 39.000 0.200 0.000 1.267 51 F HN 0.065 nan 8.300 nan 0.000 0.444 52 I N 4.834 125.039 120.570 -0.610 0.000 2.325 52 I HA 0.157 4.328 4.170 0.002 0.000 0.291 52 I C 1.204 176.999 176.117 -0.536 0.000 1.019 52 I CA 0.041 61.096 61.300 -0.408 0.000 1.302 52 I CB 1.257 39.068 38.000 -0.314 0.000 1.401 52 I HN 0.840 nan 8.210 nan 0.000 0.485 53 T N 1.683 116.109 114.554 -0.212 0.000 2.978 53 T HA -0.006 4.346 4.350 0.002 0.000 0.262 53 T C 0.955 175.644 174.700 -0.019 0.000 1.063 53 T CA 0.448 62.481 62.100 -0.113 0.000 1.140 53 T CB 0.069 68.801 68.868 -0.226 0.000 0.886 53 T HN 0.455 nan 8.240 nan 0.000 0.470 54 N N 1.915 120.628 118.700 0.021 0.000 2.886 54 N HA 0.326 5.067 4.740 0.002 0.000 0.285 54 N C -2.444 173.161 175.510 0.158 0.000 1.706 54 N CA -2.209 50.936 53.050 0.159 0.000 0.904 54 N CB 1.342 39.959 38.487 0.217 0.000 1.224 54 N HN 0.038 nan 8.380 nan 0.000 0.488 55 P HA -0.182 nan 4.420 nan 0.000 0.217 55 P C 1.264 178.602 177.300 0.062 0.000 1.158 55 P CA 1.470 64.606 63.100 0.061 0.000 0.887 55 P CB 0.437 32.176 31.700 0.065 0.000 0.792 56 R N -0.798 119.761 120.500 0.098 0.000 2.057 56 R HA 0.022 4.363 4.340 0.002 0.000 0.229 56 R C 2.362 178.625 176.300 -0.062 0.000 1.136 56 R CA 1.466 57.501 56.100 -0.108 0.000 0.952 56 R CB -1.126 28.822 30.300 -0.587 0.000 0.848 56 R HN 0.130 nan 8.270 nan 0.000 0.430 57 A N 0.745 123.587 122.820 0.035 0.000 2.070 57 A HA -0.092 4.229 4.320 0.002 0.000 0.220 57 A C 2.243 179.857 177.584 0.050 0.000 1.159 57 A CA 1.152 53.230 52.037 0.068 0.000 0.656 57 A CB -0.317 18.796 19.000 0.188 0.000 0.800 57 A HN 0.118 nan 8.150 nan 0.000 0.453 58 V N -0.108 119.836 119.914 0.050 0.000 2.453 58 V HA -0.175 3.946 4.120 0.002 0.000 0.247 58 V C 2.471 178.572 176.094 0.012 0.000 1.048 58 V CA 2.241 64.564 62.300 0.037 0.000 1.049 58 V CB -0.467 31.374 31.823 0.030 0.000 0.672 58 V HN 0.666 nan 8.190 nan 0.000 0.457 59 K N 1.002 121.397 120.400 -0.009 0.000 2.228 59 K HA -0.042 4.279 4.320 0.002 0.000 0.202 59 K C 1.511 178.095 176.600 -0.028 0.000 1.051 59 K CA 1.368 57.641 56.287 -0.023 0.000 0.960 59 K CB -0.030 32.447 32.500 -0.037 0.000 0.743 59 K HN 0.296 nan 8.250 nan 0.000 0.458 60 K N 0.172 120.552 120.400 -0.034 0.000 2.814 60 K HA 0.138 4.459 4.320 0.002 0.000 0.213 60 K C -0.394 176.187 176.600 -0.032 0.000 1.113 60 K CA -0.105 56.159 56.287 -0.039 0.000 1.145 60 K CB -0.163 32.304 32.500 -0.056 0.000 0.948 60 K HN 0.164 nan 8.250 nan 0.000 0.464 61 C N 2.380 121.671 119.300 -0.015 0.000 3.564 61 C HA -0.190 4.271 4.460 0.002 0.000 0.272 61 C C 1.285 176.259 174.990 -0.027 0.000 1.503 61 C CA 1.144 60.157 59.018 -0.008 0.000 1.972 61 C CB -2.540 25.197 27.740 -0.004 0.000 1.271 61 C HN 0.612 nan 8.230 nan 0.000 0.621 62 T N -1.433 113.097 114.554 -0.040 0.000 2.847 62 T HA 0.276 4.627 4.350 0.002 0.000 0.279 62 T C 1.187 175.843 174.700 -0.072 0.000 0.984 62 T CA -0.227 61.819 62.100 -0.090 0.000 0.988 62 T CB 0.668 69.466 68.868 -0.116 0.000 1.040 62 T HN 0.655 nan 8.240 nan 0.000 0.528 63 R N 0.615 121.007 120.500 -0.180 0.000 2.275 63 R HA 0.162 4.504 4.340 0.002 0.000 0.199 63 R C -0.381 175.981 176.300 0.103 0.000 0.989 63 R CA 0.605 56.645 56.100 -0.099 0.000 1.016 63 R CB -0.109 30.073 30.300 -0.197 0.000 0.918 63 R HN 0.744 nan 8.270 nan 0.000 0.473 64 Y N -5.888 114.443 120.300 0.051 0.000 3.058 64 Y HA 0.135 4.686 4.550 0.002 0.000 0.407 64 Y C -0.313 175.623 175.900 0.061 0.000 1.316 64 Y CA -1.320 56.838 58.100 0.097 0.000 1.118 64 Y CB -0.111 38.433 38.460 0.140 0.000 2.638 64 Y HN -0.358 nan 8.280 nan 0.000 0.378 65 I N 0.371 121.268 120.570 0.544 0.000 4.056 65 I HA 0.079 4.250 4.170 0.002 0.000 0.232 65 I C 1.164 177.553 176.117 0.453 0.000 1.031 65 I CA 0.718 62.197 61.300 0.299 0.000 1.571 65 I CB -0.828 37.228 38.000 0.092 0.000 1.470 65 I HN 0.728 nan 8.210 nan 0.000 0.463 66 D N 0.941 121.555 120.400 0.358 0.000 2.154 66 D HA 0.007 4.648 4.640 0.002 0.000 0.211 66 D C 0.784 177.138 176.300 0.090 0.000 0.977 66 D CA 1.178 55.313 54.000 0.225 0.000 0.869 66 D CB 0.263 41.139 40.800 0.128 0.000 1.022 66 D HN 0.458 nan 8.370 nan 0.000 0.461 67 C N -0.874 118.191 119.300 -0.392 0.000 3.340 67 C HA 0.503 4.964 4.460 0.002 0.000 0.333 67 C C -0.340 173.897 174.990 -1.255 0.000 1.464 67 C CA -1.158 57.271 59.018 -0.981 0.000 1.337 67 C CB 1.710 29.252 27.740 -0.330 0.000 1.740 67 C HN 0.123 nan 8.230 nan 0.000 0.450 68 D N 0.086 119.968 120.400 -0.863 0.000 2.443 68 D HA 0.121 4.763 4.640 0.002 0.000 0.239 68 D C 0.381 176.688 176.300 0.011 0.000 1.136 68 D CA -0.030 53.831 54.000 -0.230 0.000 0.879 68 D CB 1.051 41.888 40.800 0.062 0.000 1.195 68 D HN 0.703 nan 8.370 nan 0.000 0.443 69 L N 3.782 125.116 121.223 0.185 0.000 2.592 69 L HA 0.183 4.524 4.340 0.002 0.000 0.227 69 L C 0.925 177.967 176.870 0.287 0.000 1.127 69 L CA 0.515 55.494 54.840 0.231 0.000 0.884 69 L CB -0.357 41.838 42.059 0.227 0.000 1.065 69 L HN 0.267 nan 8.230 nan 0.000 0.457 70 N N -0.161 118.684 118.700 0.242 0.000 2.235 70 N HA 0.170 4.911 4.740 0.002 0.000 0.209 70 N C 0.703 176.329 175.510 0.193 0.000 1.122 70 N CA 0.223 53.375 53.050 0.171 0.000 0.845 70 N CB 0.169 38.725 38.487 0.114 0.000 1.004 70 N HN 0.248 nan 8.380 nan 0.000 0.499 71 R N -0.107 120.518 120.500 0.208 0.000 2.549 71 R HA 0.284 4.625 4.340 0.002 0.000 0.399 71 R C 0.577 176.972 176.300 0.158 0.000 0.964 71 R CA 0.218 56.418 56.100 0.167 0.000 1.173 71 R CB 0.514 30.884 30.300 0.118 0.000 1.535 71 R HN 0.274 nan 8.270 nan 0.000 0.551 72 I N -3.451 117.252 120.570 0.221 0.000 4.147 72 I HA 0.348 4.519 4.170 0.002 0.000 0.329 72 I C -0.362 175.790 176.117 0.059 0.000 1.424 72 I CA -0.261 61.101 61.300 0.103 0.000 1.127 72 I CB 0.329 38.319 38.000 -0.016 0.000 1.128 72 I HN -0.193 nan 8.210 nan 0.000 0.417 73 F N 4.332 124.304 119.950 0.035 0.000 2.669 73 F HA 0.284 4.812 4.527 0.002 0.000 0.353 73 F C 0.267 176.093 175.800 0.044 0.000 1.192 73 F CA -0.827 57.196 58.000 0.037 0.000 1.317 73 F CB -0.601 38.433 39.000 0.055 0.000 1.652 73 F HN 0.340 nan 8.300 nan 0.000 0.608 74 D N -1.384 119.075 120.400 0.099 0.000 2.531 74 D HA 0.194 4.835 4.640 0.002 0.000 0.244 74 D C 0.774 177.086 176.300 0.021 0.000 1.090 74 D CA -0.777 53.266 54.000 0.072 0.000 0.989 74 D CB 0.702 41.542 40.800 0.067 0.000 1.433 74 D HN -0.014 nan 8.370 nan 0.000 0.492 75 L N 0.067 121.303 121.223 0.022 0.000 2.127 75 L HA -0.099 4.243 4.340 0.002 0.000 0.211 75 L C 1.920 178.787 176.870 -0.005 0.000 1.089 75 L CA 1.800 56.645 54.840 0.008 0.000 0.757 75 L CB -0.717 41.350 42.059 0.012 0.000 0.899 75 L HN 0.595 nan 8.230 nan 0.000 0.434 76 E N -0.149 120.048 120.200 -0.005 0.000 2.017 76 E HA -0.209 4.142 4.350 0.002 0.000 0.193 76 E C 1.839 178.424 176.600 -0.025 0.000 0.997 76 E CA 1.524 57.917 56.400 -0.012 0.000 0.804 76 E CB -0.140 29.555 29.700 -0.008 0.000 0.757 76 E HN 0.635 nan 8.360 nan 0.000 0.448 77 N N 0.698 119.374 118.700 -0.040 0.000 2.106 77 N HA -0.112 4.629 4.740 0.002 0.000 0.188 77 N C 2.253 177.714 175.510 -0.083 0.000 1.029 77 N CA 0.823 53.829 53.050 -0.073 0.000 0.848 77 N CB -0.399 38.020 38.487 -0.113 0.000 1.007 77 N HN 0.201 nan 8.380 nan 0.000 0.423 78 L N 0.771 121.946 121.223 -0.081 0.000 2.261 78 L HA -0.082 4.259 4.340 0.002 0.000 0.216 78 L C 2.203 179.056 176.870 -0.028 0.000 1.114 78 L CA 0.920 55.720 54.840 -0.067 0.000 0.777 78 L CB -0.717 41.317 42.059 -0.041 0.000 0.910 78 L HN 0.232 nan 8.230 nan 0.000 0.440 79 G N -0.272 108.515 108.800 -0.021 0.000 2.920 79 G HA2 -0.048 3.913 3.960 0.002 0.000 0.208 79 G HA3 -0.048 3.913 3.960 0.002 0.000 0.208 79 G C 0.638 175.532 174.900 -0.010 0.000 1.159 79 G CA -0.204 44.890 45.100 -0.009 0.000 0.784 79 G HN 0.245 nan 8.290 nan 0.000 0.535 80 K N 0.964 121.352 120.400 -0.019 0.000 2.205 80 K HA 0.294 4.615 4.320 0.002 0.000 0.279 80 K C 0.251 176.849 176.600 -0.005 0.000 1.027 80 K CA -0.430 55.848 56.287 -0.015 0.000 0.932 80 K CB 1.815 34.299 32.500 -0.027 0.000 1.032 80 K HN 0.005 nan 8.250 nan 0.000 0.466 84 E N 1.190 121.405 120.200 0.026 0.000 2.057 84 E HA -0.112 4.239 4.350 0.002 0.000 0.190 84 E C 1.217 177.837 176.600 0.033 0.000 0.969 84 E CA 1.561 57.981 56.400 0.032 0.000 0.812 84 E CB -0.405 29.311 29.700 0.028 0.000 0.777 84 E HN 0.758 nan 8.360 nan 0.000 0.455 85 D N 1.043 121.458 120.400 0.026 0.000 2.182 85 D HA -0.193 4.448 4.640 0.002 0.000 0.201 85 D C 1.081 177.396 176.300 0.025 0.000 0.986 85 D CA 0.322 54.336 54.000 0.024 0.000 0.847 85 D CB -0.768 40.042 40.800 0.017 0.000 0.942 85 D HN 0.184 nan 8.370 nan 0.000 0.467 86 L N 2.814 124.050 121.223 0.020 0.000 2.584 86 L HA 0.060 4.401 4.340 0.002 0.000 0.272 86 L C -1.743 175.144 176.870 0.029 0.000 1.195 86 L CA -1.125 53.723 54.840 0.013 0.000 0.920 86 L CB 0.155 42.215 42.059 0.002 0.000 1.173 86 L HN -0.012 nan 8.230 nan 0.000 0.489 87 P HA -0.101 nan 4.420 nan 0.000 0.272 87 P C 0.297 177.647 177.300 0.084 0.000 1.223 87 P CA -0.193 62.947 63.100 0.067 0.000 0.784 87 P CB 0.664 32.398 31.700 0.056 0.000 0.923 88 Y N 2.698 123.007 120.300 0.014 0.000 1.967 88 Y HA -0.382 4.169 4.550 0.002 0.000 0.260 88 Y C 2.196 178.100 175.900 0.007 0.000 1.181 88 Y CA 2.709 60.820 58.100 0.019 0.000 1.097 88 Y CB -1.107 37.376 38.460 0.039 0.000 0.934 88 Y HN 0.354 nan 8.280 nan 0.000 0.492 89 E N -0.114 120.035 120.200 -0.085 0.000 2.048 89 E HA -0.228 4.123 4.350 0.002 0.000 0.202 89 E C 2.302 178.766 176.600 -0.227 0.000 1.021 89 E CA 2.220 58.495 56.400 -0.207 0.000 0.825 89 E CB -0.927 28.751 29.700 -0.037 0.000 0.756 89 E HN 0.427 nan 8.360 nan 0.000 0.454 90 V N 0.779 120.601 119.914 -0.153 0.000 2.370 90 V HA -0.345 3.776 4.120 0.002 0.000 0.252 90 V C 2.383 178.352 176.094 -0.208 0.000 1.068 90 V CA 2.345 64.542 62.300 -0.172 0.000 1.061 90 V CB -0.613 31.149 31.823 -0.102 0.000 0.656 90 V HN 0.201 nan 8.190 nan 0.000 0.455 91 R N 0.163 120.552 120.500 -0.186 0.000 2.062 91 R HA -0.178 4.163 4.340 0.002 0.000 0.231 91 R C 2.496 178.652 176.300 -0.241 0.000 1.136 91 R CA 1.687 57.684 56.100 -0.172 0.000 0.948 91 R CB -0.289 29.947 30.300 -0.107 0.000 0.845 91 R HN 0.334 nan 8.270 nan 0.000 0.430 92 R N 0.638 120.933 120.500 -0.342 0.000 2.096 92 R HA 0.018 4.359 4.340 0.002 0.000 0.235 92 R C 1.951 178.129 176.300 -0.204 0.000 1.127 92 R CA 1.767 57.688 56.100 -0.299 0.000 0.968 92 R CB -0.812 29.189 30.300 -0.498 0.000 0.861 92 R HN 0.385 nan 8.270 nan 0.000 0.440 93 A N 0.628 123.280 122.820 -0.280 0.000 1.873 93 A HA -0.274 4.048 4.320 0.002 0.000 0.218 93 A C 2.073 179.371 177.584 -0.476 0.000 1.193 93 A CA 1.873 53.619 52.037 -0.486 0.000 0.629 93 A CB -0.691 17.746 19.000 -0.939 0.000 0.826 93 A HN 0.533 nan 8.150 nan 0.000 0.447 94 Q N -0.607 118.896 119.800 -0.495 0.000 2.045 94 Q HA -0.260 4.081 4.340 0.002 0.000 0.206 94 Q C 1.979 177.373 176.000 -1.010 0.000 0.991 94 Q CA 1.854 57.251 55.803 -0.677 0.000 0.851 94 Q CB -0.395 27.978 28.738 -0.608 0.000 0.911 94 Q HN 0.808 nan 8.270 nan 0.000 0.418 95 E N 0.328 120.141 120.200 -0.646 0.000 2.219 95 E HA -0.183 4.168 4.350 0.002 0.000 0.198 95 E C 1.902 178.449 176.600 -0.088 0.000 0.998 95 E CA 0.937 57.172 56.400 -0.274 0.000 0.818 95 E CB -0.147 29.521 29.700 -0.053 0.000 0.741 95 E HN 0.417 nan 8.360 nan 0.000 0.477 96 I N 0.588 121.134 120.570 -0.040 0.000 2.480 96 I HA -0.140 4.031 4.170 0.002 0.000 0.251 96 I C 2.123 178.382 176.117 0.236 0.000 1.124 96 I CA 0.535 61.920 61.300 0.142 0.000 1.444 96 I CB -0.047 38.057 38.000 0.173 0.000 1.098 96 I HN 0.023 nan 8.210 nan 0.000 0.428 97 N N 0.209 118.982 118.700 0.121 0.000 2.457 97 N HA -0.114 4.627 4.740 0.002 0.000 0.180 97 N C 1.704 177.313 175.510 0.164 0.000 1.050 97 N CA 1.201 54.343 53.050 0.154 0.000 0.906 97 N CB -0.041 38.479 38.487 0.055 0.000 0.968 97 N HN 0.433 nan 8.380 nan 0.000 0.445 98 H N -0.765 118.331 119.070 0.042 0.000 2.287 98 H HA 0.096 4.653 4.556 0.002 0.000 0.309 98 H C 1.786 177.091 175.328 -0.039 0.000 1.059 98 H CA 0.897 56.945 56.048 0.000 0.000 1.357 98 H CB 0.085 29.839 29.762 -0.014 0.000 1.409 98 H HN 0.058 nan 8.280 nan 0.000 0.515 99 L N -0.040 121.202 121.223 0.032 0.000 2.012 99 L HA -0.198 4.143 4.340 0.002 0.000 0.210 99 L C 1.263 177.833 176.870 -0.500 0.000 1.073 99 L CA 1.455 56.122 54.840 -0.289 0.000 0.748 99 L CB -0.181 41.570 42.059 -0.514 0.000 0.891 99 L HN 0.260 nan 8.230 nan 0.000 0.431 100 F N -1.227 118.676 119.950 -0.078 0.000 2.661 100 F HA 0.296 4.824 4.527 0.002 0.000 0.306 100 F C 1.249 177.106 175.800 0.095 0.000 1.094 100 F CA -0.161 57.771 58.000 -0.115 0.000 1.254 100 F CB 0.195 38.989 39.000 -0.343 0.000 1.040 100 F HN -0.076 nan 8.300 nan 0.000 0.562 101 G N -0.124 108.800 108.800 0.207 0.000 3.135 101 G HA2 0.506 4.467 3.960 0.002 0.000 0.159 101 G HA3 0.506 4.467 3.960 0.002 0.000 0.159 101 G C -2.631 172.344 174.900 0.125 0.000 1.244 101 G CA -1.372 43.834 45.100 0.177 0.000 0.965 101 G HN -0.237 nan 8.290 nan 0.000 0.599 102 P HA 0.200 nan 4.420 nan 0.000 0.271 102 P C -0.182 177.174 177.300 0.094 0.000 1.244 102 P CA -0.347 62.815 63.100 0.103 0.000 0.793 102 P CB 0.689 32.431 31.700 0.070 0.000 0.984 103 K N 0.087 120.542 120.400 0.092 0.000 2.155 103 K HA 0.037 4.359 4.320 0.002 0.000 0.237 103 K C 0.212 176.841 176.600 0.048 0.000 1.040 103 K CA -0.268 56.071 56.287 0.086 0.000 0.912 103 K CB -0.178 32.389 32.500 0.111 0.000 1.137 103 K HN 0.401 nan 8.250 nan 0.000 0.498 104 D N 0.333 120.754 120.400 0.034 0.000 2.901 104 D HA -0.181 4.460 4.640 0.002 0.000 0.226 104 D C -0.631 175.664 176.300 -0.008 0.000 1.175 104 D CA 1.371 55.374 54.000 0.006 0.000 0.720 104 D CB -0.929 39.882 40.800 0.019 0.000 1.069 104 D HN 0.495 nan 8.370 nan 0.000 0.418 105 S N -1.490 114.210 115.700 -0.001 0.000 2.501 105 S HA 0.479 4.950 4.470 0.002 0.000 0.301 105 S C 0.886 175.472 174.600 -0.024 0.000 1.096 105 S CA -0.910 57.286 58.200 -0.007 0.000 1.063 105 S CB 2.357 65.564 63.200 0.012 0.000 1.042 105 S HN 0.011 nan 8.310 nan 0.000 0.494 106 E N 0.802 120.981 120.200 -0.034 0.000 2.478 106 E HA -0.084 4.267 4.350 0.002 0.000 0.198 106 E C 0.542 177.124 176.600 -0.031 0.000 1.046 106 E CA 0.376 56.746 56.400 -0.050 0.000 0.870 106 E CB -0.027 29.645 29.700 -0.048 0.000 0.818 106 E HN 0.651 nan 8.360 nan 0.000 0.527 107 D N 0.890 121.283 120.400 -0.012 0.000 2.310 107 D HA -0.070 4.571 4.640 0.002 0.000 0.212 107 D C 0.904 177.214 176.300 0.018 0.000 0.965 107 D CA 0.616 54.616 54.000 -0.000 0.000 0.879 107 D CB 0.208 41.012 40.800 0.007 0.000 0.921 107 D HN 0.149 nan 8.370 nan 0.000 0.510 108 S N -1.010 114.708 115.700 0.029 0.000 2.745 108 S HA 0.236 4.707 4.470 0.002 0.000 0.292 108 S C -0.031 174.626 174.600 0.096 0.000 1.133 108 S CA -0.902 57.353 58.200 0.092 0.000 0.998 108 S CB 1.063 64.332 63.200 0.116 0.000 1.087 108 S HN -0.026 nan 8.310 nan 0.000 0.551 109 Y N 1.830 122.142 120.300 0.021 0.000 2.993 109 Y HA -0.073 4.478 4.550 0.002 0.000 0.340 109 Y C 1.588 177.448 175.900 -0.067 0.000 1.273 109 Y CA 0.894 59.006 58.100 0.019 0.000 1.545 109 Y CB 0.189 38.727 38.460 0.130 0.000 1.275 109 Y HN 0.732 nan 8.280 nan 0.000 0.617 110 D N 2.081 122.444 120.400 -0.062 0.000 2.113 110 D HA 0.004 4.645 4.640 0.002 0.000 0.206 110 D C 0.239 176.490 176.300 -0.082 0.000 0.979 110 D CA 1.456 55.393 54.000 -0.104 0.000 0.862 110 D CB 0.199 40.939 40.800 -0.101 0.000 1.013 110 D HN 0.312 nan 8.370 nan 0.000 0.455 111 I N 0.910 121.443 120.570 -0.062 0.000 2.509 111 I HA 0.362 4.533 4.170 0.002 0.000 0.293 111 I C -0.585 175.361 176.117 -0.286 0.000 1.020 111 I CA -0.551 60.644 61.300 -0.175 0.000 1.088 111 I CB 2.536 40.387 38.000 -0.249 0.000 1.267 111 I HN -0.186 nan 8.210 nan 0.000 0.430 112 I N 5.402 125.719 120.570 -0.421 0.000 2.499 112 I HA 0.352 4.523 4.170 0.002 0.000 0.288 112 I C -1.176 174.658 176.117 -0.473 0.000 1.048 112 I CA -0.456 60.526 61.300 -0.529 0.000 1.062 112 I CB 2.112 39.683 38.000 -0.715 0.000 1.238 112 I HN 0.284 nan 8.210 nan 0.000 0.426 113 F N 3.781 123.623 119.950 -0.180 0.000 2.404 113 F HA 0.346 4.874 4.527 0.002 0.000 0.354 113 F C 0.123 175.895 175.800 -0.047 0.000 1.122 113 F CA -0.687 57.282 58.000 -0.051 0.000 1.080 113 F CB 1.000 40.005 39.000 0.008 0.000 1.131 113 F HN 0.322 nan 8.300 nan 0.000 0.471 114 D N 4.274 124.799 120.400 0.209 0.000 2.425 114 D HA 0.430 5.071 4.640 0.002 0.000 0.240 114 D C -0.839 175.588 176.300 0.211 0.000 1.080 114 D CA -0.342 53.778 54.000 0.200 0.000 0.836 114 D CB 0.934 41.866 40.800 0.220 0.000 1.125 114 D HN 0.362 nan 8.370 nan 0.000 0.525 115 L N 3.980 125.257 121.223 0.091 0.000 2.371 115 L HA 0.456 4.797 4.340 0.002 0.000 0.272 115 L C 0.215 176.983 176.870 -0.170 0.000 1.124 115 L CA -0.391 54.477 54.840 0.047 0.000 0.816 115 L CB 0.758 42.847 42.059 0.050 0.000 1.129 115 L HN 0.389 nan 8.230 nan 0.000 0.448 116 H N 1.401 120.516 119.070 0.074 0.000 3.026 116 H HA 0.295 4.852 4.556 0.002 0.000 0.352 116 H C -1.173 174.202 175.328 0.078 0.000 1.090 116 H CA -0.860 55.237 56.048 0.082 0.000 1.268 116 H CB 1.941 31.763 29.762 0.099 0.000 1.816 116 H HN 0.592 nan 8.280 nan 0.000 0.518 117 N N 0.568 119.371 118.700 0.171 0.000 2.492 117 N HA 0.386 5.127 4.740 0.002 0.000 0.289 117 N C -0.163 175.425 175.510 0.130 0.000 1.133 117 N CA -0.390 52.723 53.050 0.105 0.000 0.961 117 N CB 1.892 40.401 38.487 0.037 0.000 1.186 117 N HN 0.453 nan 8.380 nan 0.000 0.493 118 T N -2.055 112.560 114.554 0.102 0.000 2.906 118 T HA 0.372 4.723 4.350 0.002 0.000 0.295 118 T C 0.900 175.634 174.700 0.057 0.000 1.075 118 T CA -0.599 61.563 62.100 0.104 0.000 1.005 118 T CB 0.853 69.831 68.868 0.183 0.000 1.136 118 T HN 0.639 nan 8.240 nan 0.000 0.498 119 T N 0.292 114.873 114.554 0.045 0.000 3.067 119 T HA 0.168 4.519 4.350 0.002 0.000 0.261 119 T C 0.902 175.619 174.700 0.028 0.000 1.110 119 T CA 0.139 62.259 62.100 0.033 0.000 1.113 119 T CB -0.154 68.737 68.868 0.039 0.000 0.917 119 T HN 0.406 nan 8.240 nan 0.000 0.499 120 S N 2.901 118.617 115.700 0.027 0.000 2.562 120 S HA 0.320 4.791 4.470 0.002 0.000 0.281 120 S C 0.302 174.884 174.600 -0.031 0.000 1.333 120 S CA -0.696 57.495 58.200 -0.015 0.000 1.052 120 S CB 0.605 63.768 63.200 -0.061 0.000 0.884 120 S HN 0.645 nan 8.310 nan 0.000 0.506 124 C N 2.040 121.300 119.300 -0.066 0.000 2.610 124 C HA 0.589 5.050 4.460 0.002 0.000 0.382 124 C C 0.505 175.419 174.990 -0.127 0.000 1.287 124 C CA 0.133 59.096 59.018 -0.090 0.000 1.640 124 C CB -1.423 26.249 27.740 -0.114 0.000 2.335 124 C HN 0.542 nan 8.230 nan 0.000 0.577 125 T N 5.429 119.940 114.554 -0.072 0.000 2.792 125 T HA 0.505 4.856 4.350 0.002 0.000 0.280 125 T C -0.269 174.383 174.700 -0.081 0.000 0.990 125 T CA -0.326 61.740 62.100 -0.055 0.000 0.960 125 T CB 0.826 69.745 68.868 0.084 0.000 0.939 125 T HN 0.389 nan 8.240 nan 0.000 0.439 126 L N 3.731 124.838 121.223 -0.193 0.000 2.307 126 L HA 0.597 4.938 4.340 0.002 0.000 0.282 126 L C -0.332 176.452 176.870 -0.143 0.000 1.051 126 L CA -0.866 53.734 54.840 -0.401 0.000 0.804 126 L CB 1.190 42.596 42.059 -1.088 0.000 1.197 126 L HN 0.519 nan 8.230 nan 0.000 0.431 127 I N 4.383 124.954 120.570 0.001 0.000 2.354 127 I HA 0.261 4.432 4.170 0.002 0.000 0.286 127 I C -0.728 175.554 176.117 0.276 0.000 1.007 127 I CA -0.564 60.857 61.300 0.200 0.000 1.167 127 I CB 1.834 39.973 38.000 0.232 0.000 1.320 127 I HN 0.329 nan 8.210 nan 0.000 0.458 128 L N 6.855 128.262 121.223 0.308 0.000 2.295 128 L HA 0.385 4.726 4.340 0.002 0.000 0.285 128 L C 0.790 177.623 176.870 -0.061 0.000 1.035 128 L CA 0.417 55.386 54.840 0.216 0.000 0.806 128 L CB 1.203 43.429 42.059 0.279 0.000 1.214 128 L HN 0.548 nan 8.230 nan 0.000 0.426 129 E N 1.418 121.465 120.200 -0.255 0.000 2.057 129 E HA 0.014 4.365 4.350 0.002 0.000 0.190 129 E C -0.428 175.908 176.600 -0.440 0.000 0.969 129 E CA 0.543 56.557 56.400 -0.642 0.000 0.812 129 E CB 0.260 29.107 29.700 -1.421 0.000 0.777 129 E HN 0.607 nan 8.360 nan 0.000 0.455 130 D N -0.284 119.943 120.400 -0.288 0.000 2.375 130 D HA 0.091 4.733 4.640 0.002 0.000 0.247 130 D C 0.535 176.812 176.300 -0.038 0.000 1.061 130 D CA -0.271 53.692 54.000 -0.061 0.000 0.834 130 D CB 1.728 42.534 40.800 0.010 0.000 1.247 130 D HN -0.023 nan 8.370 nan 0.000 0.489 131 S N 3.935 119.635 115.700 0.000 0.000 2.317 131 S HA 0.037 4.509 4.470 0.002 0.000 0.212 131 S C 0.849 175.450 174.600 0.000 0.000 1.030 131 S CA 0.060 58.259 58.200 -0.003 0.000 0.970 131 S CB -0.346 62.863 63.200 0.015 0.000 0.928 131 S HN 0.482 nan 8.310 nan 0.000 0.451 132 R N 2.898 123.409 120.500 0.018 0.000 2.513 132 R HA 0.255 4.597 4.340 0.002 0.000 0.333 132 R C -0.910 175.405 176.300 0.025 0.000 0.925 132 R CA 0.439 56.552 56.100 0.021 0.000 1.072 132 R CB -0.484 29.834 30.300 0.031 0.000 0.914 132 R HN 0.426 nan 8.270 nan 0.000 0.408 133 N N 1.715 120.429 118.700 0.023 0.000 6.334 133 N HA -0.059 4.682 4.740 0.002 0.000 0.126 133 N C -0.475 175.054 175.510 0.032 0.000 1.087 133 N CA -0.266 52.812 53.050 0.048 0.000 1.116 133 N CB -0.018 38.503 38.487 0.057 0.000 1.481 133 N HN 0.452 nan 8.380 nan 0.000 1.167 134 N N 0.899 119.622 118.700 0.038 0.000 2.188 134 N HA -0.099 4.642 4.740 0.002 0.000 0.184 134 N C 1.584 177.072 175.510 -0.037 0.000 1.018 134 N CA 0.774 53.822 53.050 -0.003 0.000 0.858 134 N CB -0.049 38.444 38.487 0.011 0.000 0.989 134 N HN 0.549 nan 8.380 nan 0.000 0.426 135 F N 2.294 122.187 119.950 -0.095 0.000 2.070 135 F HA -0.242 4.286 4.527 0.002 0.000 0.298 135 F C 1.926 177.521 175.800 -0.342 0.000 1.189 135 F CA 1.630 59.496 58.000 -0.223 0.000 1.223 135 F CB -0.684 38.148 39.000 -0.280 0.000 0.939 135 F HN -0.072 nan 8.300 nan 0.000 0.531 136 L N 0.518 121.683 121.223 -0.097 0.000 2.784 136 L HA -0.146 4.195 4.340 0.002 0.000 0.247 136 L C 1.778 178.271 176.870 -0.627 0.000 1.162 136 L CA 0.205 54.825 54.840 -0.367 0.000 0.881 136 L CB -0.605 41.411 42.059 -0.072 0.000 1.032 136 L HN 0.432 nan 8.230 nan 0.000 0.446 137 I N -1.654 118.647 120.570 -0.449 0.000 2.731 137 I HA -0.086 4.086 4.170 0.002 0.000 0.260 137 I C 1.662 177.623 176.117 -0.260 0.000 1.138 137 I CA -0.004 61.087 61.300 -0.349 0.000 1.461 137 I CB 0.122 38.014 38.000 -0.180 0.000 1.128 137 I HN 0.276 nan 8.210 nan 0.000 0.438 141 H N 0.280 119.373 119.070 0.038 0.000 2.319 141 H HA -0.226 4.332 4.556 0.002 0.000 0.299 141 H C 2.205 177.524 175.328 -0.015 0.000 1.092 141 H CA 2.843 58.894 56.048 0.004 0.000 1.302 141 H CB -0.640 29.132 29.762 0.016 0.000 1.373 141 H HN 0.242 nan 8.280 nan 0.000 0.497 142 Y N 0.484 120.599 120.300 -0.309 0.000 2.193 142 Y HA -0.214 4.337 4.550 0.002 0.000 0.285 142 Y C 2.300 178.008 175.900 -0.321 0.000 1.166 142 Y CA 1.994 59.914 58.100 -0.300 0.000 1.181 142 Y CB -0.454 37.895 38.460 -0.185 0.000 0.976 142 Y HN 0.302 nan 8.280 nan 0.000 0.520 143 I N -0.130 120.252 120.570 -0.313 0.000 2.163 143 I HA -0.320 3.851 4.170 0.002 0.000 0.240 143 I C 2.439 178.351 176.117 -0.341 0.000 1.081 143 I CA 1.530 62.648 61.300 -0.303 0.000 1.353 143 I CB -0.525 37.387 38.000 -0.146 0.000 1.054 143 I HN 0.105 nan 8.210 nan 0.000 0.407 144 K N 0.421 120.656 120.400 -0.275 0.000 2.052 144 K HA -0.240 4.081 4.320 0.002 0.000 0.215 144 K C 2.071 178.483 176.600 -0.314 0.000 1.053 144 K CA 2.495 58.627 56.287 -0.259 0.000 0.934 144 K CB -0.426 31.967 32.500 -0.178 0.000 0.717 144 K HN 0.357 nan 8.250 nan 0.000 0.450 145 T N 0.259 114.562 114.554 -0.419 0.000 2.857 145 T HA -0.053 4.299 4.350 0.002 0.000 0.266 145 T C 1.990 176.408 174.700 -0.469 0.000 1.048 145 T CA 1.396 63.254 62.100 -0.403 0.000 1.139 145 T CB -0.034 68.569 68.868 -0.441 0.000 0.874 145 T HN 0.147 nan 8.240 nan 0.000 0.455 146 S N 0.969 116.228 115.700 -0.734 0.000 2.470 146 S HA 0.222 4.693 4.470 0.002 0.000 0.225 146 S C 1.758 175.881 174.600 -0.795 0.000 1.006 146 S CA 0.184 57.773 58.200 -1.019 0.000 0.934 146 S CB -0.143 61.968 63.200 -1.815 0.000 0.778 146 S HN 0.370 nan 8.310 nan 0.000 0.517 147 L N 1.331 122.311 121.223 -0.405 0.000 2.529 147 L HA 0.368 4.709 4.340 0.002 0.000 0.223 147 L C 1.075 177.883 176.870 -0.104 0.000 1.113 147 L CA -0.140 54.660 54.840 -0.067 0.000 0.861 147 L CB -0.522 41.519 42.059 -0.031 0.000 1.012 147 L HN 0.221 nan 8.230 nan 0.000 0.461 148 A N 1.357 124.075 122.820 -0.169 0.000 2.630 148 A HA -0.031 4.290 4.320 0.002 0.000 0.248 148 A C -1.489 176.039 177.584 -0.093 0.000 1.149 148 A CA 0.252 52.206 52.037 -0.139 0.000 0.859 148 A CB -0.778 18.132 19.000 -0.150 0.000 1.073 148 A HN 0.376 nan 8.150 nan 0.000 0.525 149 P HA 0.311 nan 4.420 nan 0.000 0.254 149 P C -0.714 176.530 177.300 -0.093 0.000 1.620 149 P CA -0.150 62.896 63.100 -0.089 0.000 1.050 149 P CB 0.002 31.663 31.700 -0.066 0.000 1.539 150 L N 1.985 123.149 121.223 -0.099 0.000 2.357 150 L HA 0.506 4.847 4.340 0.002 0.000 0.273 150 L C -2.111 174.668 176.870 -0.153 0.000 1.080 150 L CA -2.333 52.448 54.840 -0.099 0.000 0.803 150 L CB 0.410 42.421 42.059 -0.080 0.000 1.174 150 L HN -0.138 nan 8.230 nan 0.000 0.443 151 P HA 0.012 nan 4.420 nan 0.000 0.266 151 P C -0.632 176.490 177.300 -0.297 0.000 1.193 151 P CA -0.041 62.866 63.100 -0.322 0.000 0.770 151 P CB 0.374 31.943 31.700 -0.218 0.000 0.836 152 C N 3.935 122.995 119.300 -0.400 0.000 3.236 152 C HA 0.315 4.776 4.460 0.002 0.000 0.208 152 C C -0.217 174.543 174.990 -0.385 0.000 1.879 152 C CA -0.632 58.200 59.018 -0.310 0.000 1.262 152 C CB -1.986 25.605 27.740 -0.248 0.000 2.186 152 C HN 0.483 nan 8.230 nan 0.000 0.552 153 Y N 0.904 120.852 120.300 -0.586 0.000 2.861 153 Y HA 0.169 4.720 4.550 0.002 0.000 0.344 153 Y C 0.853 176.421 175.900 -0.553 0.000 1.272 153 Y CA 1.107 58.719 58.100 -0.814 0.000 1.502 153 Y CB 0.490 37.724 38.460 -2.043 0.000 1.333 153 Y HN 0.218 nan 8.280 nan 0.000 0.634 154 V N 3.955 123.804 119.914 -0.107 0.000 2.487 154 V HA 0.178 4.299 4.120 0.002 0.000 0.298 154 V C -1.080 175.241 176.094 0.378 0.000 1.028 154 V CA -1.048 61.302 62.300 0.083 0.000 0.860 154 V CB 1.239 33.142 31.823 0.133 0.000 0.991 154 V HN 0.535 nan 8.190 nan 0.000 0.427 155 Y N 5.564 126.027 120.300 0.273 0.000 2.330 155 Y HA 0.741 5.293 4.550 0.002 0.000 0.336 155 Y C -0.767 175.295 175.900 0.269 0.000 1.036 155 Y CA -1.111 57.200 58.100 0.351 0.000 1.125 155 Y CB 1.675 40.338 38.460 0.339 0.000 1.194 155 Y HN 0.594 nan 8.280 nan 0.000 0.469 156 L N 6.896 127.930 121.223 -0.317 0.000 2.334 156 L HA 0.550 4.891 4.340 0.002 0.000 0.276 156 L C -0.795 175.809 176.870 -0.444 0.000 1.014 156 L CA -0.214 54.457 54.840 -0.281 0.000 0.815 156 L CB 1.272 43.298 42.059 -0.054 0.000 1.268 156 L HN 0.724 nan 8.230 nan 0.000 0.428 157 I N 3.673 124.102 120.570 -0.235 0.000 3.207 157 I HA 0.202 4.373 4.170 0.002 0.000 0.343 157 I C 0.171 176.324 176.117 0.059 0.000 1.378 157 I CA -0.236 61.003 61.300 -0.100 0.000 1.004 157 I CB 0.195 38.149 38.000 -0.076 0.000 1.836 157 I HN 0.669 nan 8.210 nan 0.000 0.513 158 E N 2.913 123.168 120.200 0.092 0.000 2.603 158 E HA -0.088 4.263 4.350 0.002 0.000 0.242 158 E C -0.292 176.489 176.600 0.302 0.000 1.083 158 E CA 0.399 56.902 56.400 0.172 0.000 0.950 158 E CB 0.149 29.917 29.700 0.113 0.000 0.952 158 E HN 0.456 nan 8.360 nan 0.000 0.498 159 H N 6.657 125.827 119.070 0.166 0.000 2.741 159 H HA 0.104 4.661 4.556 0.002 0.000 0.261 159 H C -1.428 173.900 175.328 0.001 0.000 1.365 159 H CA -2.308 53.744 56.048 0.006 0.000 1.266 159 H CB 0.871 30.476 29.762 -0.261 0.000 1.485 159 H HN 0.573 nan 8.280 nan 0.000 0.529 160 P HA -0.268 nan 4.420 nan 0.000 0.218 160 P C 1.451 178.773 177.300 0.038 0.000 1.150 160 P CA 1.366 64.505 63.100 0.066 0.000 0.841 160 P CB 0.282 32.005 31.700 0.038 0.000 0.784 161 S N 0.542 116.242 115.700 -0.001 0.000 2.420 161 S HA -0.154 4.317 4.470 0.002 0.000 0.237 161 S C 1.436 176.028 174.600 -0.013 0.000 1.023 161 S CA 1.389 59.568 58.200 -0.035 0.000 0.991 161 S CB -1.250 61.886 63.200 -0.107 0.000 0.792 161 S HN 0.209 nan 8.310 nan 0.000 0.488 162 L N -1.155 120.077 121.223 0.016 0.000 4.447 162 L HA -0.146 4.195 4.340 0.002 0.000 0.400 162 L C -0.001 176.860 176.870 -0.016 0.000 1.110 162 L CA 0.458 55.329 54.840 0.052 0.000 1.010 162 L CB -1.738 40.356 42.059 0.059 0.000 2.154 162 L HN 0.322 nan 8.230 nan 0.000 0.685 163 K N 0.020 120.281 120.400 -0.231 0.000 2.318 163 K HA 0.760 5.081 4.320 0.002 0.000 0.249 163 K C -1.224 174.938 176.600 -0.730 0.000 0.942 163 K CA -0.566 55.549 56.287 -0.286 0.000 0.808 163 K CB 1.864 34.298 32.500 -0.110 0.000 1.189 163 K HN -0.005 nan 8.250 nan 0.000 0.428 164 Y N -0.133 120.246 120.300 0.132 0.000 2.581 164 Y HA 0.540 5.091 4.550 0.002 0.000 0.345 164 Y C 0.060 176.030 175.900 0.116 0.000 1.036 164 Y CA -0.902 57.263 58.100 0.109 0.000 1.042 164 Y CB 2.526 40.993 38.460 0.011 0.000 1.289 164 Y HN 0.651 nan 8.280 nan 0.000 0.471 165 A N 0.374 123.349 122.820 0.260 0.000 2.594 165 A HA 0.269 4.590 4.320 0.002 0.000 0.292 165 A C -0.045 177.671 177.584 0.220 0.000 1.026 165 A CA -0.187 51.987 52.037 0.229 0.000 0.983 165 A CB -0.671 18.442 19.000 0.188 0.000 1.233 165 A HN 0.643 nan 8.150 nan 0.000 0.519 166 T N -2.243 112.405 114.554 0.157 0.000 2.869 166 T HA 0.306 4.658 4.350 0.002 0.000 0.295 166 T C 1.272 175.864 174.700 -0.179 0.000 0.987 166 T CA 0.612 62.735 62.100 0.040 0.000 1.109 166 T CB 0.838 69.727 68.868 0.033 0.000 0.932 166 T HN 0.151 nan 8.240 nan 0.000 0.518 167 T N 2.373 116.662 114.554 -0.440 0.000 2.760 167 T HA -0.238 4.114 4.350 0.002 0.000 0.269 167 T C 1.985 176.366 174.700 -0.532 0.000 1.047 167 T CA 1.981 63.365 62.100 -1.193 0.000 1.139 167 T CB -0.375 68.100 68.868 -0.654 0.000 0.855 167 T HN 0.871 nan 8.240 nan 0.000 0.471 168 R N 1.860 122.238 120.500 -0.204 0.000 2.189 168 R HA 0.060 4.402 4.340 0.002 0.000 0.218 168 R C 2.323 178.540 176.300 -0.140 0.000 1.074 168 R CA 1.334 57.342 56.100 -0.153 0.000 0.991 168 R CB -0.655 29.599 30.300 -0.076 0.000 0.883 168 R HN 0.451 nan 8.270 nan 0.000 0.457 169 S N 0.792 116.437 115.700 -0.091 0.000 2.595 169 S HA -0.004 4.467 4.470 0.002 0.000 0.235 169 S C 1.698 176.299 174.600 0.002 0.000 0.974 169 S CA 0.430 58.616 58.200 -0.024 0.000 0.942 169 S CB -0.556 62.688 63.200 0.074 0.000 0.766 169 S HN 0.390 nan 8.310 nan 0.000 0.536 170 I N 1.669 122.237 120.570 -0.004 0.000 2.286 170 I HA 0.028 4.199 4.170 0.002 0.000 0.245 170 I C 1.873 177.993 176.117 0.005 0.000 1.104 170 I CA 0.432 61.773 61.300 0.068 0.000 1.397 170 I CB -0.938 37.145 38.000 0.138 0.000 1.072 170 I HN 0.376 nan 8.210 nan 0.000 0.417 171 A N 1.386 124.168 122.820 -0.063 0.000 2.507 171 A HA -0.026 4.295 4.320 0.002 0.000 0.235 171 A C 1.212 178.685 177.584 -0.186 0.000 1.070 171 A CA 0.148 52.122 52.037 -0.105 0.000 0.768 171 A CB 0.132 19.032 19.000 -0.166 0.000 1.011 171 A HN 0.315 nan 8.150 nan 0.000 0.502 172 K N -0.417 119.794 120.400 -0.316 0.000 2.432 172 K HA 0.007 4.328 4.320 0.002 0.000 0.196 172 K C -1.019 175.006 176.600 -0.958 0.000 1.038 172 K CA 1.068 56.974 56.287 -0.634 0.000 0.986 172 K CB 0.050 32.067 32.500 -0.806 0.000 0.782 172 K HN 0.647 nan 8.250 nan 0.000 0.485 173 Y N 0.110 120.244 120.300 -0.277 0.000 2.517 173 Y HA 0.265 4.816 4.550 0.002 0.000 0.346 173 Y C -2.823 172.940 175.900 -0.228 0.000 1.113 173 Y CA -3.473 54.455 58.100 -0.286 0.000 1.295 173 Y CB 0.772 38.973 38.460 -0.430 0.000 1.094 173 Y HN -0.101 nan 8.280 nan 0.000 0.608 174 P HA 0.238 nan 4.420 nan 0.000 0.276 174 P C -0.600 176.706 177.300 0.009 0.000 1.230 174 P CA -0.010 63.041 63.100 -0.082 0.000 0.776 174 P CB 1.433 33.079 31.700 -0.089 0.000 0.888 175 V N 3.609 123.538 119.914 0.026 0.000 2.525 175 V HA 0.568 4.689 4.120 0.002 0.000 0.299 175 V C 0.531 176.782 176.094 0.263 0.000 1.034 175 V CA -0.584 61.870 62.300 0.257 0.000 0.863 175 V CB 1.956 34.004 31.823 0.375 0.000 0.999 175 V HN 0.683 nan 8.190 nan 0.000 0.423 176 G N 4.765 113.703 108.800 0.230 0.000 2.356 176 G HA2 0.700 4.662 3.960 0.002 0.000 0.298 176 G HA3 0.700 4.662 3.960 0.002 0.000 0.298 176 G C -0.705 174.291 174.900 0.159 0.000 1.145 176 G CA -0.378 44.840 45.100 0.197 0.000 0.850 176 G HN 0.621 nan 8.290 nan 0.000 0.487 177 I N 1.769 122.452 120.570 0.188 0.000 2.420 177 I HA 0.279 4.450 4.170 0.002 0.000 0.282 177 I C -0.457 175.748 176.117 0.147 0.000 1.019 177 I CA -0.424 60.941 61.300 0.108 0.000 1.130 177 I CB 1.964 40.009 38.000 0.075 0.000 1.262 177 I HN 0.442 nan 8.210 nan 0.000 0.454 178 E N 4.967 125.239 120.200 0.120 0.000 2.199 178 E HA 0.734 5.085 4.350 0.002 0.000 0.269 178 E C -1.523 175.126 176.600 0.081 0.000 0.899 178 E CA -0.565 55.925 56.400 0.149 0.000 0.772 178 E CB 2.463 32.281 29.700 0.196 0.000 1.155 178 E HN 0.272 nan 8.360 nan 0.000 0.408 179 V N 2.260 122.219 119.914 0.075 0.000 2.808 179 V HA 0.849 4.970 4.120 0.002 0.000 0.308 179 V C -0.070 176.043 176.094 0.033 0.000 1.099 179 V CA -0.597 61.722 62.300 0.033 0.000 0.920 179 V CB 2.018 33.844 31.823 0.005 0.000 1.014 179 V HN 0.748 nan 8.190 nan 0.000 0.425 180 G N 3.597 112.410 108.800 0.021 0.000 2.690 180 G HA2 0.858 4.819 3.960 0.002 0.000 0.293 180 G HA3 0.858 4.819 3.960 0.002 0.000 0.293 180 G C -3.410 171.491 174.900 0.003 0.000 1.399 180 G CA -1.353 43.756 45.100 0.015 0.000 0.890 180 G HN 0.498 nan 8.290 nan 0.000 0.485 181 P HA 0.387 nan 4.420 nan 0.000 0.303 181 P C -1.341 175.948 177.300 -0.017 0.000 1.350 181 P CA -0.451 62.646 63.100 -0.005 0.000 0.880 181 P CB 2.347 34.045 31.700 -0.003 0.000 1.018 182 Q N 3.877 123.666 119.800 -0.018 0.000 2.961 182 Q HA 0.272 4.614 4.340 0.002 0.000 0.223 182 Q C -2.506 173.475 176.000 -0.033 0.000 0.859 182 Q CA -1.988 53.791 55.803 -0.039 0.000 0.771 182 Q CB 1.744 30.446 28.738 -0.060 0.000 1.389 182 Q HN 0.331 nan 8.270 nan 0.000 0.460 183 P HA -0.200 nan 4.420 nan 0.000 0.270 183 P C -0.768 176.515 177.300 -0.028 0.000 1.181 183 P CA 0.621 63.708 63.100 -0.023 0.000 0.767 183 P CB 0.605 32.291 31.700 -0.024 0.000 0.799 184 Q N 0.620 120.409 119.800 -0.018 0.000 2.274 184 Q HA 0.335 4.676 4.340 0.002 0.000 0.280 184 Q C 1.394 177.381 176.000 -0.021 0.000 1.047 184 Q CA 1.015 56.809 55.803 -0.015 0.000 0.907 184 Q CB -0.314 28.416 28.738 -0.013 0.000 1.171 184 Q HN 0.812 nan 8.270 nan 0.000 0.381 185 G N 1.577 110.365 108.800 -0.020 0.000 2.249 185 G HA2 -0.222 3.739 3.960 0.002 0.000 0.273 185 G HA3 -0.222 3.739 3.960 0.002 0.000 0.273 185 G C -0.306 174.580 174.900 -0.024 0.000 1.036 185 G CA 0.209 45.302 45.100 -0.013 0.000 0.824 185 G HN 0.491 nan 8.290 nan 0.000 0.504 186 V N -0.488 119.392 119.914 -0.057 0.000 2.559 186 V HA 0.559 4.680 4.120 0.002 0.000 0.289 186 V C 0.024 176.044 176.094 -0.123 0.000 1.036 186 V CA -0.825 61.437 62.300 -0.064 0.000 0.887 186 V CB 1.807 33.601 31.823 -0.047 0.000 1.022 186 V HN 0.471 nan 8.190 nan 0.000 0.442 187 L N 5.769 126.881 121.223 -0.185 0.000 2.275 187 L HA 0.668 5.010 4.340 0.002 0.000 0.288 187 L C 0.220 176.971 176.870 -0.198 0.000 1.046 187 L CA -0.165 54.490 54.840 -0.308 0.000 0.805 187 L CB 0.763 42.406 42.059 -0.693 0.000 1.193 187 L HN 0.657 nan 8.230 nan 0.000 0.426 188 R N 4.411 124.809 120.500 -0.170 0.000 2.294 188 R HA 0.494 4.835 4.340 0.002 0.000 0.319 188 R C 0.990 177.222 176.300 -0.113 0.000 0.984 188 R CA -0.023 56.010 56.100 -0.112 0.000 0.861 188 R CB 1.365 31.614 30.300 -0.083 0.000 1.104 188 R HN 0.819 nan 8.270 nan 0.000 0.451 189 A N 3.623 126.392 122.820 -0.085 0.000 1.915 189 A HA -0.327 3.994 4.320 0.002 0.000 0.220 189 A C 1.550 179.090 177.584 -0.074 0.000 1.198 189 A CA 2.258 54.251 52.037 -0.074 0.000 0.647 189 A CB -0.553 18.416 19.000 -0.050 0.000 0.825 189 A HN 0.956 nan 8.150 nan 0.000 0.456 190 D N 0.336 120.698 120.400 -0.063 0.000 2.077 190 D HA -0.190 4.452 4.640 0.002 0.000 0.193 190 D C 1.931 178.194 176.300 -0.061 0.000 0.989 190 D CA 1.508 55.475 54.000 -0.055 0.000 0.831 190 D CB -0.800 39.973 40.800 -0.045 0.000 0.979 190 D HN 0.380 nan 8.370 nan 0.000 0.449 191 I N 1.327 121.857 120.570 -0.066 0.000 2.143 191 I HA -0.261 3.910 4.170 0.002 0.000 0.245 191 I C 2.859 178.930 176.117 -0.076 0.000 1.068 191 I CA 0.861 62.121 61.300 -0.066 0.000 1.326 191 I CB -1.003 36.953 38.000 -0.074 0.000 1.028 191 I HN 0.091 nan 8.210 nan 0.000 0.412 192 L N 0.596 121.757 121.223 -0.103 0.000 2.187 192 L HA -0.255 4.087 4.340 0.002 0.000 0.213 192 L C 2.017 178.837 176.870 -0.085 0.000 1.100 192 L CA 1.798 56.569 54.840 -0.116 0.000 0.765 192 L CB -0.312 41.654 42.059 -0.154 0.000 0.904 192 L HN 0.189 nan 8.230 nan 0.000 0.437 193 D N -1.020 119.337 120.400 -0.071 0.000 2.162 193 D HA -0.097 4.544 4.640 0.002 0.000 0.203 193 D C 1.125 177.396 176.300 -0.048 0.000 0.967 193 D CA 0.469 54.436 54.000 -0.055 0.000 0.840 193 D CB 0.171 40.941 40.800 -0.050 0.000 0.972 193 D HN 0.467 nan 8.370 nan 0.000 0.482 200 K N 1.658 121.937 120.400 -0.201 0.000 1.988 200 K HA -0.265 4.056 4.320 0.002 0.000 0.221 200 K C 2.060 178.584 176.600 -0.126 0.000 1.053 200 K CA 2.487 58.646 56.287 -0.214 0.000 0.959 200 K CB -0.244 32.065 32.500 -0.317 0.000 0.728 200 K HN 0.343 nan 8.250 nan 0.000 0.447 201 H N -0.144 118.932 119.070 0.010 0.000 2.394 201 H HA -0.165 4.392 4.556 0.002 0.000 0.297 201 H C 2.033 177.500 175.328 0.232 0.000 1.113 201 H CA 1.604 57.732 56.048 0.134 0.000 1.277 201 H CB -0.590 29.167 29.762 -0.008 0.000 1.370 201 H HN 0.475 nan 8.280 nan 0.000 0.506 202 A N 0.830 123.738 122.820 0.147 0.000 1.898 202 A HA -0.067 4.254 4.320 0.002 0.000 0.216 202 A C 2.797 180.542 177.584 0.269 0.000 1.181 202 A CA 0.996 53.124 52.037 0.151 0.000 0.620 202 A CB -0.731 18.122 19.000 -0.245 0.000 0.819 202 A HN 0.258 nan 8.150 nan 0.000 0.442 203 L N -0.550 120.722 121.223 0.081 0.000 1.973 203 L HA -0.195 4.146 4.340 0.002 0.000 0.208 203 L C 2.339 179.304 176.870 0.158 0.000 1.073 203 L CA 1.825 56.736 54.840 0.118 0.000 0.746 203 L CB -0.932 41.104 42.059 -0.039 0.000 0.891 203 L HN 0.341 nan 8.230 nan 0.000 0.433 204 D N -0.041 120.418 120.400 0.097 0.000 2.160 204 D HA -0.297 4.344 4.640 0.002 0.000 0.189 204 D C 1.718 178.125 176.300 0.178 0.000 1.003 204 D CA 1.720 55.756 54.000 0.059 0.000 0.846 204 D CB -0.483 40.342 40.800 0.042 0.000 0.949 204 D HN 0.146 nan 8.370 nan 0.000 0.446 205 F N 1.333 121.350 119.950 0.112 0.000 2.100 205 F HA -0.354 4.174 4.527 0.002 0.000 0.293 205 F C 2.156 178.000 175.800 0.074 0.000 1.137 205 F CA 1.691 59.692 58.000 0.002 0.000 1.252 205 F CB -0.825 38.205 39.000 0.049 0.000 0.934 205 F HN -0.019 nan 8.300 nan 0.000 0.524 206 I N -0.312 120.304 120.570 0.077 0.000 2.290 206 I HA -0.434 3.737 4.170 0.002 0.000 0.253 206 I C 2.644 178.787 176.117 0.043 0.000 1.112 206 I CA 1.798 63.071 61.300 -0.046 0.000 1.377 206 I CB -0.907 37.158 38.000 0.108 0.000 1.060 206 I HN 0.468 nan 8.210 nan 0.000 0.428 207 H N 0.866 119.941 119.070 0.008 0.000 2.290 207 H HA -0.222 4.336 4.556 0.002 0.000 0.298 207 H C 2.061 177.452 175.328 0.104 0.000 1.087 207 H CA 2.233 58.300 56.048 0.033 0.000 1.291 207 H CB -0.394 29.360 29.762 -0.014 0.000 1.369 207 H HN 0.501 nan 8.280 nan 0.000 0.492 208 H N -1.469 117.693 119.070 0.153 0.000 2.428 208 H HA -0.070 4.487 4.556 0.002 0.000 0.296 208 H C 2.120 177.442 175.328 -0.010 0.000 1.062 208 H CA 0.672 56.752 56.048 0.053 0.000 1.350 208 H CB 0.050 29.875 29.762 0.105 0.000 1.403 208 H HN 0.282 nan 8.280 nan 0.000 0.533 209 F N 1.825 121.743 119.950 -0.054 0.000 2.084 209 F HA -0.215 4.313 4.527 0.002 0.000 0.296 209 F C 2.160 177.925 175.800 -0.058 0.000 1.111 209 F CA 1.155 59.114 58.000 -0.068 0.000 1.224 209 F CB -0.228 38.470 39.000 -0.502 0.000 0.991 209 F HN -0.025 nan 8.300 nan 0.000 0.471 210 N N 0.892 119.704 118.700 0.186 0.000 2.061 210 N HA -0.202 4.539 4.740 0.002 0.000 0.193 210 N C 0.527 176.028 175.510 -0.016 0.000 1.030 210 N CA 1.577 54.699 53.050 0.121 0.000 0.856 210 N CB -0.529 38.007 38.487 0.082 0.000 1.023 210 N HN 0.477 nan 8.380 nan 0.000 0.424 211 E N 0.324 120.467 120.200 -0.096 0.000 2.773 211 E HA 0.156 4.507 4.350 0.002 0.000 0.302 211 E C 0.551 177.066 176.600 -0.142 0.000 1.574 211 E CA -0.101 56.225 56.400 -0.124 0.000 1.775 211 E CB -0.722 28.881 29.700 -0.163 0.000 1.413 211 E HN 0.348 nan 8.360 nan 0.000 0.471 212 G N 2.712 111.399 108.800 -0.190 0.000 2.352 212 G HA2 -0.391 3.570 3.960 0.002 0.000 0.295 212 G HA3 -0.391 3.570 3.960 0.002 0.000 0.295 212 G C 0.454 175.214 174.900 -0.233 0.000 0.991 212 G CA 0.856 45.810 45.100 -0.243 0.000 0.796 212 G HN 0.398 nan 8.290 nan 0.000 0.511 213 K N 0.258 120.535 120.400 -0.205 0.000 2.484 213 K HA 0.231 4.552 4.320 0.002 0.000 0.280 213 K C 0.674 177.115 176.600 -0.265 0.000 1.013 213 K CA 0.055 56.175 56.287 -0.278 0.000 1.029 213 K CB 0.273 32.589 32.500 -0.306 0.000 0.902 213 K HN 0.360 nan 8.250 nan 0.000 0.481 214 E N 3.188 123.195 120.200 -0.321 0.000 2.319 214 E HA 0.276 4.627 4.350 0.002 0.000 0.268 214 E C -1.495 174.920 176.600 -0.308 0.000 1.050 214 E CA -0.333 55.977 56.400 -0.151 0.000 0.878 214 E CB 0.534 30.163 29.700 -0.118 0.000 1.066 214 E HN 0.360 nan 8.360 nan 0.000 0.406 215 F N 4.020 123.976 119.950 0.011 0.000 2.547 215 F HA 0.418 4.946 4.527 0.002 0.000 0.316 215 F C -2.077 173.751 175.800 0.047 0.000 1.121 215 F CA -2.125 55.912 58.000 0.061 0.000 0.911 215 F CB 2.025 41.098 39.000 0.122 0.000 1.179 215 F HN 0.355 nan 8.300 nan 0.000 0.443 216 P HA 0.294 nan 4.420 nan 0.000 0.279 216 P C -2.766 174.596 177.300 0.104 0.000 1.252 216 P CA -1.888 61.278 63.100 0.109 0.000 0.811 216 P CB 0.482 32.224 31.700 0.069 0.000 1.035 217 P HA 0.017 nan 4.420 nan 0.000 0.266 217 P C -0.180 177.105 177.300 -0.024 0.000 1.195 217 P CA 0.310 63.420 63.100 0.017 0.000 0.768 217 P CB 0.075 31.777 31.700 0.004 0.000 0.838 218 C N 0.767 120.020 119.300 -0.078 0.000 3.323 218 C HA 0.962 5.423 4.460 0.002 0.000 0.324 218 C C -1.003 173.871 174.990 -0.194 0.000 1.428 218 C CA -0.893 57.995 59.018 -0.217 0.000 1.368 218 C CB 1.253 28.698 27.740 -0.492 0.000 1.731 218 C HN 0.669 nan 8.230 nan 0.000 0.455 219 A N 0.628 123.300 122.820 -0.248 0.000 2.539 219 A HA 0.918 5.239 4.320 0.002 0.000 0.296 219 A C -0.920 176.602 177.584 -0.104 0.000 1.073 219 A CA -0.471 51.486 52.037 -0.133 0.000 0.700 219 A CB 1.217 20.165 19.000 -0.087 0.000 1.296 219 A HN 2.010 nan 8.150 nan 0.000 0.405 220 I N -1.692 118.859 120.570 -0.032 0.000 2.647 220 I HA 0.629 4.800 4.170 0.002 0.000 0.295 220 I C -0.442 175.689 176.117 0.023 0.000 1.078 220 I CA -0.562 60.751 61.300 0.021 0.000 1.048 220 I CB 2.102 40.151 38.000 0.082 0.000 1.239 220 I HN 0.635 nan 8.210 nan 0.000 0.421 221 E N 4.323 124.535 120.200 0.020 0.000 2.316 221 E HA 0.449 4.800 4.350 0.002 0.000 0.275 221 E C -0.566 176.085 176.600 0.085 0.000 1.029 221 E CA -0.365 56.039 56.400 0.007 0.000 0.871 221 E CB 1.830 31.526 29.700 -0.007 0.000 1.022 221 E HN 0.574 nan 8.360 nan 0.000 0.418 222 V N 0.720 120.676 119.914 0.070 0.000 3.160 222 V HA 0.526 4.647 4.120 0.002 0.000 0.310 222 V C -1.532 174.704 176.094 0.237 0.000 1.181 222 V CA -1.003 61.441 62.300 0.240 0.000 1.047 222 V CB 1.314 33.248 31.823 0.185 0.000 1.068 222 V HN 0.480 nan 8.190 nan 0.000 0.441 223 Y N 0.560 121.019 120.300 0.265 0.000 2.331 223 Y HA 0.647 5.198 4.550 0.002 0.000 0.334 223 Y C 0.302 176.339 175.900 0.230 0.000 0.960 223 Y CA -0.814 57.445 58.100 0.265 0.000 1.130 223 Y CB 1.877 40.587 38.460 0.417 0.000 1.164 223 Y HN 0.513 nan 8.280 nan 0.000 0.458 224 K N 3.859 124.411 120.400 0.254 0.000 2.213 224 K HA 0.333 4.654 4.320 0.002 0.000 0.270 224 K C -0.511 176.235 176.600 0.242 0.000 1.002 224 K CA -0.963 55.423 56.287 0.164 0.000 0.868 224 K CB 1.777 34.338 32.500 0.101 0.000 1.093 224 K HN 0.782 nan 8.250 nan 0.000 0.454 225 I N 5.595 126.321 120.570 0.261 0.000 2.598 225 I HA -0.055 4.116 4.170 0.002 0.000 0.284 225 I C 0.906 177.140 176.117 0.195 0.000 1.140 225 I CA 0.617 62.103 61.300 0.310 0.000 1.420 225 I CB 0.221 38.438 38.000 0.361 0.000 1.387 225 I HN 0.682 nan 8.210 nan 0.000 0.553 226 I N 3.262 123.935 120.570 0.172 0.000 4.439 226 I HA 0.507 4.678 4.170 0.002 0.000 0.331 226 I C -0.091 176.077 176.117 0.086 0.000 1.345 226 I CA -0.197 61.175 61.300 0.121 0.000 1.193 226 I CB 0.170 38.243 38.000 0.122 0.000 1.221 226 I HN 0.677 nan 8.210 nan 0.000 0.429 227 E N 2.361 122.607 120.200 0.076 0.000 2.782 227 E HA 0.199 4.550 4.350 0.002 0.000 0.372 227 E C -1.263 175.307 176.600 -0.049 0.000 0.944 227 E CA -0.448 55.962 56.400 0.016 0.000 0.749 227 E CB 1.060 30.769 29.700 0.015 0.000 1.453 227 E HN 0.180 nan 8.360 nan 0.000 0.402 228 K N 2.892 123.244 120.400 -0.080 0.000 2.351 228 K HA 0.155 4.476 4.320 0.002 0.000 0.287 228 K C -0.220 176.214 176.600 -0.276 0.000 1.068 228 K CA -0.077 56.096 56.287 -0.189 0.000 0.998 228 K CB 0.780 33.168 32.500 -0.187 0.000 0.968 228 K HN 0.187 nan 8.250 nan 0.000 0.464 229 V N 4.029 123.659 119.914 -0.473 0.000 2.530 229 V HA 0.050 4.171 4.120 0.002 0.000 0.282 229 V C 0.378 176.217 176.094 -0.425 0.000 1.048 229 V CA -0.302 61.687 62.300 -0.518 0.000 0.997 229 V CB 0.982 32.167 31.823 -1.063 0.000 0.987 229 V HN 0.655 nan 8.190 nan 0.000 0.477 230 D N 1.749 122.029 120.400 -0.200 0.000 2.268 230 D HA 0.355 4.997 4.640 0.002 0.000 0.249 230 D C -0.550 175.708 176.300 -0.071 0.000 1.008 230 D CA -0.326 53.590 54.000 -0.139 0.000 0.939 230 D CB 1.373 42.092 40.800 -0.134 0.000 1.170 230 D HN 0.393 nan 8.370 nan 0.000 0.468 231 Y N 0.969 121.201 120.300 -0.114 0.000 2.425 231 Y HA 0.186 4.737 4.550 0.002 0.000 0.331 231 Y C -1.600 174.085 175.900 -0.359 0.000 1.157 231 Y CA -1.804 56.180 58.100 -0.194 0.000 1.372 231 Y CB 0.068 38.494 38.460 -0.055 0.000 1.253 231 Y HN 0.044 nan 8.280 nan 0.000 0.536 232 P HA 0.048 nan 4.420 nan 0.000 0.266 232 P C -0.284 176.936 177.300 -0.133 0.000 1.195 232 P CA 0.217 63.160 63.100 -0.261 0.000 0.768 232 P CB 0.630 32.165 31.700 -0.275 0.000 0.838 233 R N 2.004 122.444 120.500 -0.100 0.000 2.719 233 R HA 0.455 4.796 4.340 0.002 0.000 0.233 233 R C 0.192 176.457 176.300 -0.057 0.000 1.257 233 R CA -0.602 55.459 56.100 -0.066 0.000 1.109 233 R CB 0.113 30.383 30.300 -0.050 0.000 1.447 233 R HN 0.483 nan 8.270 nan 0.000 0.537 234 D N -1.120 119.255 120.400 -0.042 0.000 2.588 234 D HA 0.029 4.671 4.640 0.002 0.000 0.268 234 D C 0.849 177.133 176.300 -0.028 0.000 1.176 234 D CA -0.584 53.395 54.000 -0.034 0.000 1.080 234 D CB 0.263 41.046 40.800 -0.029 0.000 1.186 234 D HN 0.581 nan 8.370 nan 0.000 0.619 235 E N -0.448 119.738 120.200 -0.023 0.000 2.068 235 E HA -0.313 4.038 4.350 0.002 0.000 0.207 235 E C 1.346 177.935 176.600 -0.018 0.000 1.032 235 E CA 2.071 58.460 56.400 -0.019 0.000 0.839 235 E CB -0.020 29.671 29.700 -0.015 0.000 0.758 235 E HN 0.430 nan 8.360 nan 0.000 0.457 236 N N -1.577 117.113 118.700 -0.016 0.000 2.178 236 N HA -0.011 4.730 4.740 0.002 0.000 0.189 236 N C 1.522 177.023 175.510 -0.015 0.000 1.048 236 N CA 1.542 54.584 53.050 -0.014 0.000 0.855 236 N CB 0.059 38.539 38.487 -0.011 0.000 1.028 236 N HN 0.343 nan 8.380 nan 0.000 0.441 237 G N -0.062 108.729 108.800 -0.015 0.000 3.462 237 G HA2 -0.010 3.951 3.960 0.002 0.000 0.168 237 G HA3 -0.010 3.951 3.960 0.002 0.000 0.168 237 G C -0.132 174.759 174.900 -0.015 0.000 1.220 237 G CA -0.270 44.821 45.100 -0.015 0.000 0.862 237 G HN -0.013 nan 8.290 nan 0.000 0.812 238 E N 0.656 120.847 120.200 -0.015 0.000 2.436 238 E HA 0.098 4.449 4.350 0.002 0.000 0.262 238 E C 0.275 176.857 176.600 -0.030 0.000 1.063 238 E CA -0.011 56.380 56.400 -0.015 0.000 0.944 238 E CB 1.421 31.111 29.700 -0.016 0.000 0.950 238 E HN 0.221 nan 8.360 nan 0.000 0.444 239 I N 2.737 123.287 120.570 -0.034 0.000 2.576 239 I HA -0.108 4.064 4.170 0.002 0.000 0.288 239 I C 1.327 177.388 176.117 -0.094 0.000 1.126 239 I CA -0.011 61.241 61.300 -0.079 0.000 1.362 239 I CB 0.277 38.205 38.000 -0.121 0.000 1.419 239 I HN 0.548 nan 8.210 nan 0.000 0.533 240 A N 6.717 129.482 122.820 -0.090 0.000 1.935 240 A HA 0.234 4.555 4.320 0.002 0.000 0.211 240 A C 1.453 178.987 177.584 -0.083 0.000 1.388 240 A CA 1.004 52.995 52.037 -0.075 0.000 0.600 240 A CB -0.633 18.324 19.000 -0.071 0.000 1.011 240 A HN 0.693 nan 8.150 nan 0.000 0.481 241 A N -0.799 121.975 122.820 -0.076 0.000 2.261 241 A HA 0.544 4.865 4.320 0.002 0.000 0.275 241 A C 0.451 178.014 177.584 -0.035 0.000 1.246 241 A CA 0.662 52.695 52.037 -0.008 0.000 0.810 241 A CB -0.382 18.637 19.000 0.032 0.000 1.168 241 A HN 1.297 nan 8.150 nan 0.000 0.506 242 I N -4.042 116.650 120.570 0.202 0.000 3.334 242 I HA 0.481 4.652 4.170 0.002 0.000 0.316 242 I C -0.734 175.932 176.117 0.915 0.000 1.251 242 I CA -1.230 60.215 61.300 0.241 0.000 0.929 242 I CB 1.107 39.099 38.000 -0.013 0.000 1.317 242 I HN 0.394 nan 8.210 nan 0.000 0.479 243 I N 2.395 123.600 120.570 1.057 0.000 2.892 243 I HA 0.031 4.202 4.170 0.002 0.000 0.287 243 I C 0.707 176.926 176.117 0.169 0.000 1.205 243 I CA 0.523 61.982 61.300 0.265 0.000 1.409 243 I CB -0.387 37.676 38.000 0.105 0.000 1.367 243 I HN 0.668 nan 8.210 nan 0.000 0.597 244 H N 7.082 126.108 119.070 -0.073 0.000 2.546 244 H HA 0.178 4.735 4.556 0.002 0.000 0.365 244 H C -1.949 173.361 175.328 -0.030 0.000 1.220 244 H CA -1.462 54.572 56.048 -0.024 0.000 1.386 244 H CB 1.679 31.398 29.762 -0.071 0.000 1.510 244 H HN 0.223 nan 8.280 nan 0.000 0.591 245 P HA -0.107 nan 4.420 nan 0.000 0.212 245 P C 1.073 178.471 177.300 0.162 0.000 1.180 245 P CA 1.168 64.202 63.100 -0.110 0.000 0.906 245 P CB 0.284 31.835 31.700 -0.248 0.000 0.782 246 N N -0.836 118.109 118.700 0.409 0.000 2.513 246 N HA -0.126 4.615 4.740 0.002 0.000 0.187 246 N C 1.365 176.882 175.510 0.011 0.000 1.056 246 N CA 0.562 53.708 53.050 0.160 0.000 0.907 246 N CB -0.680 37.864 38.487 0.095 0.000 0.954 246 N HN 0.072 nan 8.380 nan 0.000 0.445 247 L N 0.388 121.615 121.223 0.008 0.000 2.298 247 L HA 0.174 4.516 4.340 0.002 0.000 0.209 247 L C 0.453 177.240 176.870 -0.139 0.000 1.084 247 L CA 0.734 55.483 54.840 -0.151 0.000 0.816 247 L CB -0.959 40.948 42.059 -0.254 0.000 0.967 247 L HN -0.022 nan 8.230 nan 0.000 0.460 248 Q N 1.222 120.983 119.800 -0.065 0.000 2.269 248 Q HA 0.023 4.364 4.340 0.002 0.000 0.300 248 Q C 0.005 175.971 176.000 -0.057 0.000 1.070 248 Q CA 1.305 57.077 55.803 -0.053 0.000 0.957 248 Q CB -0.100 28.634 28.738 -0.006 0.000 1.131 248 Q HN 0.453 nan 8.270 nan 0.000 0.377 249 D N 2.418 122.775 120.400 -0.071 0.000 2.981 249 D HA -0.148 4.493 4.640 0.002 0.000 0.203 249 D C -0.587 175.666 176.300 -0.079 0.000 1.049 249 D CA 0.877 54.841 54.000 -0.061 0.000 1.003 249 D CB -0.681 40.100 40.800 -0.031 0.000 1.085 249 D HN 0.680 nan 8.370 nan 0.000 0.432 250 Q N 0.899 120.623 119.800 -0.126 0.000 2.286 250 Q HA 0.207 4.548 4.340 0.002 0.000 0.281 250 Q C -0.427 175.446 176.000 -0.212 0.000 0.897 250 Q CA 0.027 55.745 55.803 -0.141 0.000 1.023 250 Q CB -0.041 28.602 28.738 -0.157 0.000 1.151 250 Q HN 0.402 nan 8.270 nan 0.000 0.445 251 D N -0.428 119.817 120.400 -0.259 0.000 2.400 251 D HA -0.030 4.611 4.640 0.002 0.000 0.238 251 D C 0.131 176.164 176.300 -0.445 0.000 1.157 251 D CA 0.390 54.088 54.000 -0.502 0.000 0.889 251 D CB 0.269 40.678 40.800 -0.652 0.000 1.199 251 D HN 0.190 nan 8.370 nan 0.000 0.436 252 W N -1.482 119.548 121.300 -0.450 0.000 1.450 252 W HA -0.296 4.366 4.660 0.002 0.000 0.235 252 W C 0.284 176.748 176.519 -0.092 0.000 0.963 252 W CA 0.459 57.432 57.345 -0.620 0.000 0.401 252 W CB -1.209 27.381 29.460 -1.449 0.000 1.965 252 W HN 0.220 nan 8.180 nan 0.000 1.331 253 K N 1.182 121.626 120.400 0.072 0.000 2.144 253 K HA 0.342 4.663 4.320 0.002 0.000 0.270 253 K C -2.125 174.420 176.600 -0.091 0.000 1.005 253 K CA -1.804 54.534 56.287 0.084 0.000 0.932 253 K CB 0.098 32.593 32.500 -0.009 0.000 1.021 253 K HN -0.346 nan 8.250 nan 0.000 0.462 254 P HA -0.063 nan 4.420 nan 0.000 0.260 254 P C -0.825 176.105 177.300 -0.616 0.000 1.172 254 P CA 0.040 62.793 63.100 -0.579 0.000 0.760 254 P CB 0.257 31.742 31.700 -0.358 0.000 0.773 255 L N 5.610 126.446 121.223 -0.645 0.000 2.377 255 L HA 0.344 4.685 4.340 0.002 0.000 0.270 255 L C -0.418 176.253 176.870 -0.332 0.000 0.991 255 L CA -0.513 54.038 54.840 -0.481 0.000 0.851 255 L CB 0.215 42.059 42.059 -0.359 0.000 1.218 255 L HN 0.395 nan 8.230 nan 0.000 0.420 256 H N 4.518 123.505 119.070 -0.137 0.000 2.508 256 H HA 0.337 4.894 4.556 0.002 0.000 0.358 256 H C -1.871 173.423 175.328 -0.056 0.000 1.212 256 H CA -2.258 53.739 56.048 -0.085 0.000 1.356 256 H CB 0.302 30.023 29.762 -0.068 0.000 1.525 256 H HN 0.363 nan 8.280 nan 0.000 0.578 257 P HA -0.148 nan 4.420 nan 0.000 0.218 257 P C 1.085 178.414 177.300 0.048 0.000 1.152 257 P CA 2.216 65.354 63.100 0.063 0.000 0.857 257 P CB 0.089 31.819 31.700 0.049 0.000 0.787 258 G N -2.011 106.816 108.800 0.044 0.000 3.605 258 G HA2 0.042 4.003 3.960 0.002 0.000 0.277 258 G HA3 0.042 4.003 3.960 0.002 0.000 0.277 258 G C -0.187 174.714 174.900 0.001 0.000 1.093 258 G CA -0.165 44.950 45.100 0.025 0.000 0.821 258 G HN 0.140 nan 8.290 nan 0.000 0.532 259 D N 1.070 121.458 120.400 -0.020 0.000 2.312 259 D HA 0.292 4.933 4.640 0.002 0.000 0.248 259 D C -2.065 174.151 176.300 -0.140 0.000 1.086 259 D CA -1.062 52.884 54.000 -0.089 0.000 0.948 259 D CB 1.709 42.437 40.800 -0.121 0.000 1.162 259 D HN -0.026 nan 8.370 nan 0.000 0.446 263 L N 0.718 122.165 121.223 0.374 0.000 2.622 263 L HA 0.841 5.182 4.340 0.002 0.000 0.258 263 L C -1.084 175.860 176.870 0.124 0.000 0.996 263 L CA -0.086 54.861 54.840 0.177 0.000 0.858 263 L CB 2.229 44.307 42.059 0.032 0.000 1.449 263 L HN 0.777 nan 8.230 nan 0.000 0.411 264 T N 0.166 114.761 114.554 0.067 0.000 2.907 264 T HA 0.462 4.814 4.350 0.002 0.000 0.292 264 T C 1.224 175.932 174.700 0.013 0.000 1.043 264 T CA -0.732 61.387 62.100 0.032 0.000 1.003 264 T CB 1.112 69.994 68.868 0.025 0.000 1.084 264 T HN 0.668 nan 8.240 nan 0.000 0.483 265 L N 0.329 121.552 121.223 0.000 0.000 2.129 265 L HA -0.089 4.252 4.340 0.002 0.000 0.212 265 L C 1.239 178.109 176.870 -0.000 0.000 1.087 265 L CA 1.407 56.245 54.840 -0.004 0.000 0.757 265 L CB -0.593 41.461 42.059 -0.009 0.000 0.896 265 L HN 0.705 nan 8.230 nan 0.000 0.434 266 D N 0.389 120.791 120.400 0.003 0.000 2.395 266 D HA 0.144 4.785 4.640 0.002 0.000 0.250 266 D C 1.450 177.756 176.300 0.010 0.000 1.203 266 D CA 0.849 54.852 54.000 0.005 0.000 0.872 266 D CB -0.165 40.638 40.800 0.005 0.000 0.941 266 D HN 0.374 nan 8.370 nan 0.000 0.504 267 G N 0.846 109.652 108.800 0.010 0.000 2.168 267 G HA2 -0.380 3.582 3.960 0.002 0.000 0.263 267 G HA3 -0.380 3.582 3.960 0.002 0.000 0.263 267 G C 0.555 175.473 174.900 0.030 0.000 0.977 267 G CA 0.335 45.443 45.100 0.014 0.000 0.659 267 G HN 0.465 nan 8.290 nan 0.000 0.533 268 K N 0.748 121.169 120.400 0.036 0.000 2.326 268 K HA 0.465 4.786 4.320 0.002 0.000 0.275 268 K C -0.308 176.346 176.600 0.090 0.000 1.018 268 K CA 0.187 56.506 56.287 0.054 0.000 0.962 268 K CB 0.355 32.881 32.500 0.043 0.000 0.953 268 K HN 0.040 nan 8.250 nan 0.000 0.475 269 T N 4.916 119.536 114.554 0.110 0.000 2.797 269 T HA 0.440 4.791 4.350 0.002 0.000 0.279 269 T C -0.386 174.409 174.700 0.158 0.000 0.991 269 T CA -0.577 61.623 62.100 0.167 0.000 0.979 269 T CB 0.423 69.391 68.868 0.168 0.000 0.943 269 T HN 0.443 nan 8.240 nan 0.000 0.444 270 I N 6.396 127.100 120.570 0.223 0.000 2.389 270 I HA 0.384 4.555 4.170 0.002 0.000 0.288 270 I C -2.074 174.185 176.117 0.237 0.000 0.999 270 I CA -2.431 59.001 61.300 0.220 0.000 1.129 270 I CB 2.142 40.302 38.000 0.266 0.000 1.288 270 I HN 0.368 nan 8.210 nan 0.000 0.444 271 P HA 0.132 nan 4.420 nan 0.000 0.278 271 P C 0.461 177.847 177.300 0.144 0.000 1.258 271 P CA -0.591 62.577 63.100 0.113 0.000 0.811 271 P CB 1.894 33.636 31.700 0.069 0.000 1.063 272 L N 1.867 123.152 121.223 0.104 0.000 1.943 272 L HA 0.094 4.435 4.340 0.002 0.000 0.215 272 L C 1.162 178.098 176.870 0.109 0.000 1.074 272 L CA 3.112 58.024 54.840 0.121 0.000 0.759 272 L CB -1.652 40.448 42.059 0.068 0.000 0.888 272 L HN 0.909 nan 8.230 nan 0.000 0.433 273 G N -2.751 106.095 108.800 0.077 0.000 2.610 273 G HA2 0.414 4.375 3.960 0.002 0.000 0.304 273 G HA3 0.414 4.375 3.960 0.002 0.000 0.304 273 G C 0.424 175.359 174.900 0.058 0.000 1.309 273 G CA -0.279 44.858 45.100 0.063 0.000 0.906 273 G HN 1.733 nan 8.290 nan 0.000 0.521 274 G N -1.296 107.533 108.800 0.048 0.000 2.877 274 G HA2 0.318 4.280 3.960 0.002 0.000 0.279 274 G HA3 0.318 4.280 3.960 0.002 0.000 0.279 274 G C -0.177 174.748 174.900 0.041 0.000 1.431 274 G CA 0.895 46.022 45.100 0.045 0.000 0.883 274 G HN 2.204 nan 8.290 nan 0.000 0.547 275 D N -0.733 119.690 120.400 0.039 0.000 2.980 275 D HA 0.484 5.125 4.640 0.002 0.000 0.333 275 D C 0.590 176.912 176.300 0.037 0.000 1.356 275 D CA 0.338 54.357 54.000 0.032 0.000 0.847 275 D CB -0.242 40.572 40.800 0.023 0.000 1.122 275 D HN 1.247 nan 8.370 nan 0.000 0.475 276 C N -2.785 116.546 119.300 0.052 0.000 3.295 276 C HA 0.732 5.193 4.460 0.002 0.000 0.341 276 C C -0.235 174.807 174.990 0.086 0.000 1.418 276 C CA -0.830 58.228 59.018 0.066 0.000 1.240 276 C CB 1.213 28.995 27.740 0.070 0.000 1.562 276 C HN 0.129 nan 8.230 nan 0.000 0.457 277 T N 1.718 116.334 114.554 0.104 0.000 2.869 277 T HA 0.595 4.946 4.350 0.002 0.000 0.295 277 T C 0.220 174.929 174.700 0.015 0.000 0.987 277 T CA -0.020 62.118 62.100 0.064 0.000 1.109 277 T CB 0.782 69.699 68.868 0.082 0.000 0.932 277 T HN 1.524 nan 8.240 nan 0.000 0.518 278 V N 1.215 121.051 119.914 -0.130 0.000 3.001 278 V HA 0.698 4.819 4.120 0.002 0.000 0.314 278 V C -1.767 174.161 176.094 -0.275 0.000 1.099 278 V CA -1.246 61.043 62.300 -0.017 0.000 0.989 278 V CB 1.669 33.541 31.823 0.082 0.000 1.040 278 V HN 0.742 nan 8.190 nan 0.000 0.434 279 Y N 2.810 123.173 120.300 0.105 0.000 2.555 279 Y HA 0.539 5.091 4.550 0.002 0.000 0.326 279 Y C -2.476 173.394 175.900 -0.049 0.000 0.984 279 Y CA -2.818 55.331 58.100 0.082 0.000 1.298 279 Y CB 1.626 40.320 38.460 0.390 0.000 1.094 279 Y HN 0.492 nan 8.280 nan 0.000 0.500 280 P HA 0.060 nan 4.420 nan 0.000 0.267 280 P C -0.456 176.633 177.300 -0.352 0.000 1.209 280 P CA 0.340 63.336 63.100 -0.173 0.000 0.763 280 P CB 1.439 32.726 31.700 -0.689 0.000 0.816 281 V N 0.414 120.153 119.914 -0.292 0.000 2.914 281 V HA 0.562 4.683 4.120 0.002 0.000 0.314 281 V C 0.046 175.967 176.094 -0.288 0.000 1.084 281 V CA -0.977 60.890 62.300 -0.721 0.000 0.963 281 V CB 1.165 32.297 31.823 -1.151 0.000 1.025 281 V HN 0.404 nan 8.190 nan 0.000 0.432 282 F N 0.497 120.221 119.950 -0.375 0.000 3.074 282 F HA -0.167 4.361 4.527 0.002 0.000 0.289 282 F C 0.540 176.300 175.800 -0.067 0.000 0.863 282 F CA 0.670 58.515 58.000 -0.259 0.000 1.121 282 F CB -1.997 36.837 39.000 -0.277 0.000 1.169 282 F HN 0.426 nan 8.300 nan 0.000 0.570 283 V N 1.763 121.680 119.914 0.005 0.000 2.420 283 V HA 0.069 4.190 4.120 0.002 0.000 0.274 283 V C 1.286 177.402 176.094 0.036 0.000 1.003 283 V CA 0.638 62.944 62.300 0.010 0.000 1.092 283 V CB 0.385 32.101 31.823 -0.179 0.000 1.002 283 V HN 0.636 nan 8.190 nan 0.000 0.473 284 N N 2.468 121.223 118.700 0.093 0.000 2.771 284 N HA -0.161 4.580 4.740 0.002 0.000 0.249 284 N C -0.043 175.582 175.510 0.191 0.000 1.069 284 N CA 0.896 54.031 53.050 0.143 0.000 0.688 284 N CB -0.527 38.052 38.487 0.153 0.000 0.928 284 N HN 0.985 nan 8.380 nan 0.000 0.551 285 E N 0.235 120.527 120.200 0.153 0.000 2.289 285 E HA 0.614 4.965 4.350 0.002 0.000 0.278 285 E C 1.283 178.006 176.600 0.204 0.000 1.032 285 E CA 0.333 56.758 56.400 0.042 0.000 0.854 285 E CB 0.726 30.192 29.700 -0.389 0.000 1.046 285 E HN 0.282 nan 8.360 nan 0.000 0.409 286 A N 4.960 127.866 122.820 0.142 0.000 1.903 286 A HA -0.246 4.075 4.320 0.002 0.000 0.219 286 A C 2.074 179.760 177.584 0.169 0.000 1.191 286 A CA 2.420 54.535 52.037 0.130 0.000 0.638 286 A CB -1.141 17.876 19.000 0.029 0.000 0.823 286 A HN 0.818 nan 8.150 nan 0.000 0.451 287 A N -2.497 120.379 122.820 0.092 0.000 2.168 287 A HA 0.077 4.398 4.320 0.002 0.000 0.215 287 A C 1.950 179.687 177.584 0.254 0.000 1.152 287 A CA 1.029 53.126 52.037 0.100 0.000 0.716 287 A CB -0.579 18.418 19.000 -0.005 0.000 0.794 287 A HN 0.554 nan 8.150 nan 0.000 0.465 288 Y N -0.982 119.393 120.300 0.125 0.000 2.242 288 Y HA -0.172 4.380 4.550 0.002 0.000 0.291 288 Y C 2.060 178.037 175.900 0.128 0.000 1.137 288 Y CA 0.572 58.710 58.100 0.063 0.000 1.181 288 Y CB -1.017 37.434 38.460 -0.016 0.000 0.989 288 Y HN 0.497 nan 8.280 nan 0.000 0.527 289 Y N 0.237 120.671 120.300 0.224 0.000 2.165 289 Y HA -0.251 4.300 4.550 0.002 0.000 0.286 289 Y C 2.589 178.553 175.900 0.108 0.000 1.155 289 Y CA 1.798 60.001 58.100 0.172 0.000 1.164 289 Y CB -0.696 37.855 38.460 0.152 0.000 0.978 289 Y HN 0.220 nan 8.280 nan 0.000 0.513 290 E N 0.221 120.593 120.200 0.285 0.000 2.112 290 E HA -0.137 4.214 4.350 0.002 0.000 0.190 290 E C 1.238 177.918 176.600 0.133 0.000 0.979 290 E CA 0.838 57.337 56.400 0.166 0.000 0.814 290 E CB 0.155 29.928 29.700 0.121 0.000 0.762 290 E HN 0.157 nan 8.360 nan 0.000 0.460 291 K N 1.256 121.753 120.400 0.161 0.000 2.417 291 K HA 0.118 4.439 4.320 0.002 0.000 0.196 291 K C -0.308 176.281 176.600 -0.019 0.000 1.023 291 K CA -0.002 56.349 56.287 0.106 0.000 1.122 291 K CB 0.229 32.851 32.500 0.203 0.000 0.850 291 K HN 0.069 nan 8.250 nan 0.000 0.521 292 K N 1.296 121.691 120.400 -0.008 0.000 7.525 292 K HA -0.245 4.076 4.320 0.002 0.000 0.614 292 K C -0.484 175.917 176.600 -0.332 0.000 2.593 292 K CA 1.025 57.254 56.287 -0.098 0.000 1.986 292 K CB -0.261 32.197 32.500 -0.069 0.000 1.989 292 K HN 0.409 nan 8.250 nan 0.000 0.290 293 E N -0.050 119.942 120.200 -0.347 0.000 4.548 293 E HA 0.094 4.445 4.350 0.002 0.000 0.394 293 E C -0.519 175.798 176.600 -0.471 0.000 1.144 293 E CA 0.362 56.446 56.400 -0.528 0.000 1.628 293 E CB -0.285 28.806 29.700 -1.015 0.000 0.985 293 E HN 0.603 nan 8.360 nan 0.000 0.501 294 A N 3.889 126.415 122.820 -0.491 0.000 1.975 294 A HA 0.408 4.729 4.320 0.002 0.000 0.215 294 A C 0.252 177.711 177.584 -0.208 0.000 1.170 294 A CA 1.639 53.246 52.037 -0.717 0.000 0.656 294 A CB -0.146 18.463 19.000 -0.652 0.000 0.821 294 A HN 0.754 nan 8.150 nan 0.000 0.449 295 F N -5.045 114.781 119.950 -0.207 0.000 2.799 295 F HA 0.642 5.170 4.527 0.002 0.000 0.316 295 F C -0.709 175.081 175.800 -0.017 0.000 1.155 295 F CA -1.206 56.772 58.000 -0.036 0.000 0.916 295 F CB 0.550 39.463 39.000 -0.145 0.000 1.294 295 F HN 0.089 nan 8.300 nan 0.000 0.447 296 A N 2.078 125.076 122.820 0.296 0.000 2.290 296 A HA 0.634 4.956 4.320 0.002 0.000 0.310 296 A C -0.695 177.052 177.584 0.271 0.000 1.202 296 A CA -0.794 51.346 52.037 0.172 0.000 0.837 296 A CB 0.883 20.057 19.000 0.291 0.000 1.139 296 A HN 0.736 nan 8.150 nan 0.000 0.509 297 K N 1.403 121.902 120.400 0.165 0.000 2.227 297 K HA 0.513 4.834 4.320 0.002 0.000 0.280 297 K C -0.182 176.562 176.600 0.240 0.000 1.041 297 K CA 0.005 56.439 56.287 0.245 0.000 0.905 297 K CB 0.956 33.550 32.500 0.156 0.000 1.068 297 K HN 0.902 nan 8.250 nan 0.000 0.470 298 T N -0.665 114.068 114.554 0.298 0.000 2.883 298 T HA 0.460 4.811 4.350 0.002 0.000 0.296 298 T C -0.394 174.528 174.700 0.371 0.000 1.117 298 T CA -0.875 61.428 62.100 0.337 0.000 1.006 298 T CB 1.646 70.764 68.868 0.417 0.000 1.191 298 T HN 0.461 nan 8.240 nan 0.000 0.508 299 T N -0.182 114.517 114.554 0.242 0.000 2.895 299 T HA 0.595 4.946 4.350 0.002 0.000 0.283 299 T C -0.439 174.170 174.700 -0.151 0.000 1.014 299 T CA -1.015 61.155 62.100 0.116 0.000 1.037 299 T CB 1.504 70.426 68.868 0.089 0.000 1.006 299 T HN 0.877 nan 8.240 nan 0.000 0.468 300 K N 2.942 123.058 120.400 -0.473 0.000 2.264 300 K HA 0.547 4.868 4.320 0.002 0.000 0.277 300 K C -0.480 175.928 176.600 -0.319 0.000 1.067 300 K CA -0.857 54.958 56.287 -0.788 0.000 0.900 300 K CB 0.046 31.791 32.500 -1.258 0.000 1.124 300 K HN 0.730 nan 8.250 nan 0.000 0.469 301 L N 0.804 121.915 121.223 -0.187 0.000 2.323 301 L HA 0.665 5.006 4.340 0.002 0.000 0.265 301 L C -0.822 176.013 176.870 -0.057 0.000 1.012 301 L CA -0.818 53.973 54.840 -0.083 0.000 0.820 301 L CB 2.236 44.278 42.059 -0.027 0.000 1.334 301 L HN 0.311 nan 8.230 nan 0.000 0.427 302 T N 2.892 117.424 114.554 -0.036 0.000 2.875 302 T HA 0.602 4.954 4.350 0.002 0.000 0.284 302 T C -0.178 174.517 174.700 -0.010 0.000 0.995 302 T CA -0.320 61.766 62.100 -0.023 0.000 1.060 302 T CB 1.248 70.101 68.868 -0.025 0.000 0.967 302 T HN 0.414 nan 8.240 nan 0.000 0.476 303 L N 3.736 124.956 121.223 -0.005 0.000 2.322 303 L HA 0.497 4.838 4.340 0.002 0.000 0.281 303 L C 0.048 176.904 176.870 -0.022 0.000 1.014 303 L CA -0.927 53.909 54.840 -0.006 0.000 0.815 303 L CB 1.207 43.269 42.059 0.004 0.000 1.247 303 L HN 0.521 nan 8.230 nan 0.000 0.421 304 N N 2.609 121.294 118.700 -0.024 0.000 2.417 304 N HA 0.590 5.331 4.740 0.002 0.000 0.274 304 N C -0.669 174.820 175.510 -0.034 0.000 0.987 304 N CA -0.245 52.785 53.050 -0.034 0.000 0.912 304 N CB 2.524 40.996 38.487 -0.025 0.000 1.177 304 N HN 0.654 nan 8.380 nan 0.000 0.490 305 A N 2.216 125.008 122.820 -0.048 0.000 2.281 305 A HA 0.519 4.840 4.320 0.002 0.000 0.329 305 A C 0.090 177.658 177.584 -0.027 0.000 1.122 305 A CA -0.603 51.408 52.037 -0.043 0.000 0.850 305 A CB 1.201 20.161 19.000 -0.067 0.000 1.207 305 A HN 0.511 nan 8.150 nan 0.000 0.495 306 K N 0.909 121.302 120.400 -0.013 0.000 2.098 306 K HA 0.408 4.729 4.320 0.002 0.000 0.261 306 K C 0.201 176.813 176.600 0.020 0.000 0.987 306 K CA -0.225 56.066 56.287 0.006 0.000 0.916 306 K CB 1.211 33.721 32.500 0.016 0.000 1.039 306 K HN 0.806 nan 8.250 nan 0.000 0.455 307 S N 2.374 118.099 115.700 0.041 0.000 2.533 307 S HA 0.228 4.699 4.470 0.002 0.000 0.282 307 S C 0.315 174.972 174.600 0.094 0.000 1.304 307 S CA -0.753 57.495 58.200 0.081 0.000 1.063 307 S CB -0.272 62.976 63.200 0.080 0.000 0.881 307 S HN 0.555 nan 8.310 nan 0.000 0.493 308 I N -0.360 120.293 120.570 0.139 0.000 2.797 308 I HA 0.826 4.997 4.170 0.002 0.000 0.307 308 I C -0.230 176.031 176.117 0.241 0.000 1.033 308 I CA -1.253 60.142 61.300 0.159 0.000 1.071 308 I CB 1.895 39.960 38.000 0.110 0.000 1.255 308 I HN 0.557 nan 8.210 nan 0.000 0.445 309 R N 3.205 123.804 120.500 0.166 0.000 2.522 309 R HA 0.341 4.682 4.340 0.002 0.000 0.273 309 R C -1.334 174.843 176.300 -0.204 0.000 1.133 309 R CA -0.393 55.708 56.100 0.003 0.000 0.969 309 R CB 1.653 31.951 30.300 -0.004 0.000 1.235 309 R HN 1.074 nan 8.270 nan 0.000 0.433 310 C N 0.000 118.872 119.300 -0.713 0.000 2.653 310 C HA 0.000 4.461 4.460 0.002 0.000 0.325 310 C CA 0.000 58.648 59.018 -0.616 0.000 1.963 310 C CB 0.000 27.140 27.740 -1.001 0.000 2.134 310 C HN 0.000 nan 8.230 nan 0.000 0.568