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_A 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 0.000 176.736 176.600 0.226 0.000 1.382 9 E CA 0.000 56.487 56.400 0.146 0.000 0.976 9 E CB 0.000 29.757 29.700 0.095 0.000 0.812 10 H N 4.085 123.181 119.070 0.042 0.000 3.192 10 H HA -0.016 4.541 4.556 0.001 0.000 0.295 10 H C 0.074 175.437 175.328 0.058 0.000 0.943 10 H CA -0.002 56.073 56.048 0.045 0.000 1.416 10 H CB 0.437 30.193 29.762 -0.010 0.000 1.434 10 H HN 0.215 nan 8.280 nan 0.000 0.565 11 I N 6.283 126.975 120.570 0.203 0.000 2.337 11 I HA -0.064 4.107 4.170 0.001 0.000 0.291 11 I C 0.842 176.873 176.117 -0.144 0.000 1.046 11 I CA 0.215 61.517 61.300 0.005 0.000 1.324 11 I CB 1.409 39.454 38.000 0.075 0.000 1.409 11 I HN 0.798 nan 8.210 nan 0.000 0.494 12 Q N 4.678 124.339 119.800 -0.231 0.000 2.389 12 Q HA 0.168 4.509 4.340 0.001 0.000 0.201 12 Q C 0.202 176.081 176.000 -0.203 0.000 0.956 12 Q CA 0.598 56.240 55.803 -0.268 0.000 0.871 12 Q CB 0.493 29.048 28.738 -0.305 0.000 0.990 12 Q HN 0.481 nan 8.270 nan 0.000 0.554 13 K N 1.430 121.660 120.400 -0.284 0.000 2.264 13 K HA 0.415 4.736 4.320 0.001 0.000 0.277 13 K C -1.116 175.343 176.600 -0.235 0.000 1.067 13 K CA -0.159 55.820 56.287 -0.514 0.000 0.900 13 K CB 1.673 33.526 32.500 -1.079 0.000 1.124 13 K HN -0.132 nan 8.250 nan 0.000 0.469 14 V N 2.320 122.259 119.914 0.042 0.000 2.588 14 V HA 0.626 4.747 4.120 0.001 0.000 0.304 14 V C -0.629 175.712 176.094 0.411 0.000 1.042 14 V CA -0.909 61.537 62.300 0.243 0.000 0.877 14 V CB 1.702 33.640 31.823 0.192 0.000 0.996 14 V HN 0.851 nan 8.190 nan 0.000 0.425 15 A N 5.446 128.445 122.820 0.299 0.000 2.365 15 A HA 0.932 5.252 4.320 0.001 0.000 0.318 15 A C -0.938 176.658 177.584 0.020 0.000 1.091 15 A CA -0.579 51.510 52.037 0.086 0.000 0.763 15 A CB 1.144 19.904 19.000 -0.400 0.000 1.248 15 A HN 0.768 nan 8.150 nan 0.000 0.442 16 I N 2.629 123.286 120.570 0.146 0.000 2.382 16 I HA 0.312 4.483 4.170 0.001 0.000 0.285 16 I C -1.188 175.133 176.117 0.339 0.000 1.007 16 I CA -0.277 61.161 61.300 0.232 0.000 1.142 16 I CB 1.004 39.169 38.000 0.275 0.000 1.289 16 I HN 0.436 nan 8.210 nan 0.000 0.453 17 F N 4.192 124.200 119.950 0.097 0.000 2.411 17 F HA 0.600 5.128 4.527 0.001 0.000 0.350 17 F C 0.923 176.749 175.800 0.044 0.000 1.114 17 F CA -1.236 56.790 58.000 0.043 0.000 1.135 17 F CB 1.306 40.281 39.000 -0.042 0.000 1.120 17 F HN 0.349 nan 8.300 nan 0.000 0.495 18 G N 0.058 108.972 108.800 0.190 0.000 2.498 18 G HA2 0.496 4.457 3.960 0.001 0.000 0.312 18 G HA3 0.496 4.457 3.960 0.001 0.000 0.312 18 G C 0.383 175.261 174.900 -0.037 0.000 1.230 18 G CA -0.442 44.690 45.100 0.054 0.000 0.968 18 G HN 1.083 nan 8.290 nan 0.000 0.481 19 G N -0.246 108.520 108.800 -0.057 0.000 2.198 19 G HA2 -0.277 3.683 3.960 0.001 0.000 0.260 19 G HA3 -0.277 3.683 3.960 0.001 0.000 0.260 19 G C 1.155 176.016 174.900 -0.065 0.000 1.025 19 G CA 1.097 46.166 45.100 -0.051 0.000 0.769 19 G HN 0.976 nan 8.290 nan 0.000 0.507 20 T N -0.404 114.062 114.554 -0.146 0.000 2.720 20 T HA -0.042 4.309 4.350 0.001 0.000 0.268 20 T C 1.025 175.645 174.700 -0.133 0.000 1.037 20 T CA 1.724 63.724 62.100 -0.167 0.000 1.144 20 T CB -0.102 68.630 68.868 -0.227 0.000 0.864 20 T HN 0.743 nan 8.240 nan 0.000 0.444 21 H N -0.716 118.402 119.070 0.079 0.000 2.541 21 H HA 0.446 5.002 4.556 0.001 0.000 0.316 21 H C 1.345 176.710 175.328 0.063 0.000 1.043 21 H CA -0.617 55.508 56.048 0.128 0.000 1.232 21 H CB 1.378 31.247 29.762 0.178 0.000 1.406 21 H HN 0.195 nan 8.280 nan 0.000 0.469 22 G N 2.371 111.280 108.800 0.183 0.000 2.498 22 G HA2 -0.278 3.683 3.960 0.001 0.000 0.219 22 G HA3 -0.278 3.683 3.960 0.001 0.000 0.219 22 G C 1.080 176.015 174.900 0.058 0.000 1.119 22 G CA 0.749 45.901 45.100 0.087 0.000 0.766 22 G HN 0.675 nan 8.290 nan 0.000 0.552 23 N N -0.004 118.737 118.700 0.069 0.000 2.204 23 N HA 0.077 4.818 4.740 0.001 0.000 0.219 23 N C -0.155 175.380 175.510 0.041 0.000 1.151 23 N CA -0.249 52.820 53.050 0.031 0.000 0.867 23 N CB 0.175 38.660 38.487 -0.003 0.000 1.043 23 N HN 0.220 nan 8.380 nan 0.000 0.516 24 E N 0.880 121.128 120.200 0.080 0.000 2.001 24 E HA 0.229 4.580 4.350 0.001 0.000 0.279 24 E C 0.583 177.210 176.600 0.046 0.000 1.045 24 E CA -0.196 56.249 56.400 0.076 0.000 0.833 24 E CB 1.072 30.852 29.700 0.134 0.000 1.077 24 E HN 0.223 nan 8.360 nan 0.000 0.397 25 L N 1.936 123.176 121.223 0.027 0.000 2.446 25 L HA -0.043 4.297 4.340 0.001 0.000 0.219 25 L C 1.811 178.702 176.870 0.036 0.000 1.116 25 L CA 0.527 55.382 54.840 0.024 0.000 0.844 25 L CB -0.159 41.896 42.059 -0.007 0.000 0.970 25 L HN 0.523 nan 8.230 nan 0.000 0.457 26 T N 0.065 114.633 114.554 0.024 0.000 2.652 26 T HA -0.165 4.186 4.350 0.001 0.000 0.267 26 T C 1.983 176.707 174.700 0.040 0.000 1.039 26 T CA 1.538 63.656 62.100 0.029 0.000 1.153 26 T CB -0.730 68.156 68.868 0.030 0.000 0.863 26 T HN 0.498 nan 8.240 nan 0.000 0.428 27 G N 1.126 109.945 108.800 0.032 0.000 2.469 27 G HA2 -0.205 3.756 3.960 0.001 0.000 0.219 27 G HA3 -0.205 3.756 3.960 0.001 0.000 0.219 27 G C 1.712 176.612 174.900 0.000 0.000 1.150 27 G CA 1.039 46.151 45.100 0.020 0.000 0.763 27 G HN 0.450 nan 8.290 nan 0.000 0.561 28 V N -0.083 119.843 119.914 0.021 0.000 2.358 28 V HA -0.092 4.029 4.120 0.001 0.000 0.246 28 V C 2.304 178.405 176.094 0.012 0.000 1.047 28 V CA 1.725 64.034 62.300 0.015 0.000 1.035 28 V CB -0.556 31.289 31.823 0.037 0.000 0.658 28 V HN 0.350 nan 8.190 nan 0.000 0.452 29 F N 0.134 120.014 119.950 -0.118 0.000 2.113 29 F HA -0.120 4.408 4.527 0.001 0.000 0.297 29 F C 2.086 177.741 175.800 -0.241 0.000 1.103 29 F CA 1.577 59.491 58.000 -0.143 0.000 1.248 29 F CB -0.227 38.696 39.000 -0.127 0.000 0.999 29 F HN -0.006 nan 8.300 nan 0.000 0.475 30 L N -0.908 120.156 121.223 -0.265 0.000 1.989 30 L HA -0.256 4.085 4.340 0.001 0.000 0.211 30 L C 2.407 178.751 176.870 -0.878 0.000 1.071 30 L CA 1.267 55.609 54.840 -0.829 0.000 0.749 30 L CB -1.076 40.390 42.059 -0.988 0.000 0.890 30 L HN -0.036 nan 8.230 nan 0.000 0.431 31 V N -0.023 119.677 119.914 -0.357 0.000 2.332 31 V HA -0.320 3.801 4.120 0.001 0.000 0.248 31 V C 2.547 178.614 176.094 -0.045 0.000 1.055 31 V CA 1.818 64.106 62.300 -0.019 0.000 1.038 31 V CB -0.530 31.347 31.823 0.090 0.000 0.651 31 V HN 0.424 nan 8.190 nan 0.000 0.450 32 K N -0.839 119.478 120.400 -0.138 0.000 2.097 32 K HA -0.226 4.095 4.320 0.001 0.000 0.206 32 K C 2.198 178.726 176.600 -0.120 0.000 1.049 32 K CA 1.716 57.930 56.287 -0.122 0.000 0.933 32 K CB -0.335 32.067 32.500 -0.164 0.000 0.717 32 K HN 0.560 nan 8.250 nan 0.000 0.442 33 H N -0.231 118.616 119.070 -0.371 0.000 2.395 33 H HA -0.126 4.431 4.556 0.001 0.000 0.299 33 H C 1.557 176.847 175.328 -0.063 0.000 1.070 33 H CA 1.395 57.253 56.048 -0.317 0.000 1.356 33 H CB -0.039 29.427 29.762 -0.495 0.000 1.401 33 H HN 0.220 nan 8.280 nan 0.000 0.524 34 W N 0.661 121.846 121.300 -0.193 0.000 2.418 34 W HA -0.020 4.641 4.660 0.001 0.000 0.292 34 W C 2.184 178.638 176.519 -0.108 0.000 1.213 34 W CA 0.441 57.666 57.345 -0.200 0.000 1.283 34 W CB -1.003 28.406 29.460 -0.084 0.000 1.119 34 W HN 0.241 nan 8.180 nan 0.000 0.542 35 L N 0.074 121.398 121.223 0.168 0.000 2.349 35 L HA -0.193 4.148 4.340 0.001 0.000 0.220 35 L C 1.968 178.878 176.870 0.066 0.000 1.130 35 L CA 1.299 56.208 54.840 0.115 0.000 0.791 35 L CB -0.489 41.625 42.059 0.092 0.000 0.918 35 L HN 0.019 nan 8.230 nan 0.000 0.444 36 E N -1.086 119.135 120.200 0.035 0.000 2.307 36 E HA 0.023 4.374 4.350 0.001 0.000 0.195 36 E C 0.305 176.915 176.600 0.017 0.000 0.975 36 E CA 0.034 56.454 56.400 0.033 0.000 0.878 36 E CB 0.509 30.241 29.700 0.054 0.000 0.845 36 E HN 0.148 nan 8.360 nan 0.000 0.488 37 N N -0.619 118.060 118.700 -0.035 0.000 2.701 37 N HA 0.086 4.827 4.740 0.001 0.000 0.258 37 N C -0.194 175.292 175.510 -0.040 0.000 1.262 37 N CA -0.056 52.968 53.050 -0.044 0.000 0.780 37 N CB 1.233 39.694 38.487 -0.043 0.000 1.380 37 N HN 0.059 nan 8.380 nan 0.000 0.548 38 G N 1.047 109.838 108.800 -0.015 0.000 2.920 38 G HA2 0.086 4.046 3.960 0.001 0.000 0.208 38 G HA3 0.086 4.046 3.960 0.001 0.000 0.208 38 G C 1.360 176.176 174.900 -0.139 0.000 1.159 38 G CA 0.622 45.680 45.100 -0.069 0.000 0.784 38 G HN 0.630 nan 8.290 nan 0.000 0.535 39 A N 1.493 124.268 122.820 -0.076 0.000 1.896 39 A HA -0.252 4.069 4.320 0.001 0.000 0.220 39 A C 2.096 179.610 177.584 -0.116 0.000 1.206 39 A CA 2.165 54.160 52.037 -0.070 0.000 0.647 39 A CB -0.567 18.420 19.000 -0.022 0.000 0.828 39 A HN 0.506 nan 8.150 nan 0.000 0.455 40 E N 0.105 120.236 120.200 -0.114 0.000 2.209 40 E HA -0.161 4.190 4.350 0.001 0.000 0.196 40 E C 1.564 177.969 176.600 -0.324 0.000 0.993 40 E CA 1.457 57.777 56.400 -0.134 0.000 0.819 40 E CB -0.297 29.434 29.700 0.052 0.000 0.745 40 E HN 0.842 nan 8.360 nan 0.000 0.477 41 I N -1.332 118.925 120.570 -0.522 0.000 3.976 41 I HA 0.213 4.384 4.170 0.001 0.000 0.337 41 I C -0.060 175.871 176.117 -0.310 0.000 1.359 41 I CA -0.689 60.278 61.300 -0.555 0.000 1.098 41 I CB 0.393 37.836 38.000 -0.928 0.000 1.027 41 I HN -0.162 nan 8.210 nan 0.000 0.394 42 Q N 2.550 122.215 119.800 -0.226 0.000 2.259 42 Q HA 0.537 4.878 4.340 0.001 0.000 0.246 42 Q C -0.453 175.446 176.000 -0.169 0.000 0.920 42 Q CA -0.067 55.646 55.803 -0.151 0.000 0.895 42 Q CB 1.733 30.406 28.738 -0.108 0.000 1.220 42 Q HN 0.319 nan 8.270 nan 0.000 0.439 43 R N 0.231 120.632 120.500 -0.164 0.000 2.795 43 R HA 0.406 4.747 4.340 0.001 0.000 0.275 43 R C -0.620 175.557 176.300 -0.206 0.000 0.981 43 R CA -0.663 55.264 56.100 -0.289 0.000 0.917 43 R CB 1.307 31.367 30.300 -0.400 0.000 1.202 43 R HN 0.704 nan 8.270 nan 0.000 0.469 44 T N -0.999 113.409 114.554 -0.244 0.000 2.871 44 T HA 0.206 4.556 4.350 0.001 0.000 0.296 44 T C 1.158 175.910 174.700 0.087 0.000 0.998 44 T CA 0.452 62.537 62.100 -0.026 0.000 1.162 44 T CB 0.332 69.231 68.868 0.052 0.000 0.947 44 T HN 0.824 nan 8.240 nan 0.000 0.536 45 G N 1.532 110.373 108.800 0.068 0.000 2.249 45 G HA2 -0.125 3.835 3.960 0.001 0.000 0.273 45 G HA3 -0.125 3.835 3.960 0.001 0.000 0.273 45 G C -0.284 174.684 174.900 0.113 0.000 1.036 45 G CA 0.198 45.356 45.100 0.097 0.000 0.824 45 G HN 1.039 nan 8.290 nan 0.000 0.504 46 L N -0.423 120.837 121.223 0.062 0.000 2.491 46 L HA 0.627 4.967 4.340 0.001 0.000 0.267 46 L C -0.417 176.464 176.870 0.018 0.000 0.971 46 L CA -0.942 53.930 54.840 0.054 0.000 0.857 46 L CB 1.743 43.845 42.059 0.071 0.000 1.226 46 L HN 0.196 nan 8.230 nan 0.000 0.408 47 E N 3.337 123.547 120.200 0.018 0.000 2.130 47 E HA 0.543 4.894 4.350 0.001 0.000 0.284 47 E C -1.212 175.423 176.600 0.058 0.000 1.018 47 E CA -0.377 56.037 56.400 0.024 0.000 0.817 47 E CB 1.282 30.994 29.700 0.020 0.000 1.078 47 E HN 0.428 nan 8.360 nan 0.000 0.396 48 V N 4.557 124.507 119.914 0.060 0.000 2.409 48 V HA 0.286 4.407 4.120 0.001 0.000 0.291 48 V C -0.176 176.002 176.094 0.141 0.000 1.020 48 V CA -0.869 61.491 62.300 0.100 0.000 0.848 48 V CB 1.420 33.252 31.823 0.016 0.000 0.990 48 V HN 0.523 nan 8.190 nan 0.000 0.430 49 K N 7.319 127.877 120.400 0.264 0.000 2.281 49 K HA 0.466 4.787 4.320 0.001 0.000 0.272 49 K C -2.590 174.213 176.600 0.338 0.000 1.048 49 K CA -1.893 54.587 56.287 0.321 0.000 0.898 49 K CB 1.578 34.352 32.500 0.457 0.000 1.128 49 K HN 0.421 nan 8.250 nan 0.000 0.460 50 P HA 0.137 nan 4.420 nan 0.000 0.280 50 P C -1.223 176.354 177.300 0.462 0.000 1.244 50 P CA -0.183 63.144 63.100 0.378 0.000 0.784 50 P CB 0.462 32.393 31.700 0.385 0.000 0.913 51 F N 3.337 123.437 119.950 0.249 0.000 2.608 51 F HA 0.393 4.921 4.527 0.001 0.000 0.309 51 F C -1.132 174.701 175.800 0.056 0.000 1.103 51 F CA -1.248 56.852 58.000 0.167 0.000 0.954 51 F CB 1.485 40.576 39.000 0.151 0.000 1.267 51 F HN 0.076 nan 8.300 nan 0.000 0.444 52 I N 5.328 125.526 120.570 -0.619 0.000 2.301 52 I HA 0.115 4.286 4.170 0.001 0.000 0.292 52 I C 1.311 176.967 176.117 -0.768 0.000 1.046 52 I CA 0.186 61.185 61.300 -0.503 0.000 1.282 52 I CB 1.010 38.804 38.000 -0.343 0.000 1.409 52 I HN 0.846 nan 8.210 nan 0.000 0.484 53 T N 2.529 116.828 114.554 -0.426 0.000 2.812 53 T HA -0.045 4.306 4.350 0.001 0.000 0.264 53 T C 1.006 175.630 174.700 -0.126 0.000 1.042 53 T CA 0.665 62.588 62.100 -0.295 0.000 1.140 53 T CB 0.042 68.745 68.868 -0.276 0.000 0.870 53 T HN 0.399 nan 8.240 nan 0.000 0.445 54 N N 2.072 120.731 118.700 -0.069 0.000 2.904 54 N HA 0.343 5.083 4.740 0.001 0.000 0.257 54 N C -2.439 173.109 175.510 0.063 0.000 1.363 54 N CA -2.265 50.828 53.050 0.073 0.000 0.856 54 N CB 1.571 40.140 38.487 0.137 0.000 1.166 54 N HN 0.078 nan 8.380 nan 0.000 0.499 55 P HA -0.038 nan 4.420 nan 0.000 0.215 55 P C 1.228 178.534 177.300 0.009 0.000 1.157 55 P CA 1.134 64.239 63.100 0.008 0.000 0.863 55 P CB 0.550 32.260 31.700 0.016 0.000 0.787 56 R N -0.433 120.070 120.500 0.005 0.000 2.092 56 R HA 0.000 4.341 4.340 0.001 0.000 0.231 56 R C 2.313 178.550 176.300 -0.105 0.000 1.119 56 R CA 1.421 57.431 56.100 -0.150 0.000 0.970 56 R CB -0.977 29.033 30.300 -0.484 0.000 0.864 56 R HN 0.121 nan 8.270 nan 0.000 0.440 57 A N 0.379 123.181 122.820 -0.030 0.000 2.019 57 A HA -0.084 4.237 4.320 0.001 0.000 0.219 57 A C 2.206 179.795 177.584 0.008 0.000 1.164 57 A CA 1.126 53.172 52.037 0.015 0.000 0.644 57 A CB -0.209 18.858 19.000 0.112 0.000 0.805 57 A HN 0.119 nan 8.150 nan 0.000 0.449 58 V N -0.286 119.631 119.914 0.005 0.000 2.407 58 V HA -0.179 3.941 4.120 0.001 0.000 0.245 58 V C 2.433 178.519 176.094 -0.013 0.000 1.041 58 V CA 2.085 64.384 62.300 -0.001 0.000 1.040 58 V CB -0.527 31.290 31.823 -0.010 0.000 0.671 58 V HN 0.596 nan 8.190 nan 0.000 0.455 59 K N 0.231 120.616 120.400 -0.025 0.000 2.032 59 K HA -0.181 4.139 4.320 0.001 0.000 0.209 59 K C 1.933 178.514 176.600 -0.032 0.000 1.048 59 K CA 1.268 57.538 56.287 -0.029 0.000 0.927 59 K CB -0.016 32.462 32.500 -0.037 0.000 0.712 59 K HN 0.263 nan 8.250 nan 0.000 0.441 60 K N -0.043 120.332 120.400 -0.042 0.000 2.487 60 K HA -0.013 4.308 4.320 0.001 0.000 0.192 60 K C 0.417 176.994 176.600 -0.039 0.000 1.027 60 K CA 0.335 56.595 56.287 -0.045 0.000 1.054 60 K CB -0.628 31.837 32.500 -0.059 0.000 0.824 60 K HN 0.344 nan 8.250 nan 0.000 0.510 61 C N 2.194 121.478 119.300 -0.027 0.000 3.514 61 C HA -0.168 4.292 4.460 0.001 0.000 0.286 61 C C 0.080 175.050 174.990 -0.033 0.000 1.302 61 C CA 0.878 59.883 59.018 -0.022 0.000 2.239 61 C CB -2.480 25.246 27.740 -0.023 0.000 1.429 61 C HN 0.526 nan 8.230 nan 0.000 0.565 62 T N 0.837 115.373 114.554 -0.031 0.000 2.900 62 T HA 0.467 4.818 4.350 0.001 0.000 0.303 62 T C 0.879 175.553 174.700 -0.043 0.000 1.142 62 T CA -0.063 61.998 62.100 -0.065 0.000 1.007 62 T CB 1.299 70.114 68.868 -0.088 0.000 1.156 62 T HN 0.636 nan 8.240 nan 0.000 0.490 63 R N 1.348 121.784 120.500 -0.107 0.000 2.083 63 R HA -0.043 4.297 4.340 0.001 0.000 0.237 63 R C -0.047 176.349 176.300 0.160 0.000 1.137 63 R CA 1.905 57.992 56.100 -0.022 0.000 0.951 63 R CB -0.060 30.153 30.300 -0.146 0.000 0.851 63 R HN 0.693 nan 8.270 nan 0.000 0.434 64 Y N -5.304 115.058 120.300 0.102 0.000 2.744 64 Y HA 0.340 4.891 4.550 0.001 0.000 0.330 64 Y C 0.394 176.333 175.900 0.065 0.000 1.263 64 Y CA -1.298 56.874 58.100 0.121 0.000 1.065 64 Y CB 0.415 38.973 38.460 0.164 0.000 1.306 64 Y HN -0.346 nan 8.280 nan 0.000 0.459 65 I N 0.328 121.122 120.570 0.373 0.000 2.681 65 I HA 0.037 4.208 4.170 0.001 0.000 0.247 65 I C 0.716 177.020 176.117 0.311 0.000 1.091 65 I CA 0.944 62.362 61.300 0.196 0.000 1.442 65 I CB -0.518 37.486 38.000 0.007 0.000 1.219 65 I HN 0.736 nan 8.210 nan 0.000 0.451 66 D N -0.231 120.368 120.400 0.333 0.000 2.514 66 D HA 0.135 4.775 4.640 0.001 0.000 0.249 66 D C 0.499 176.852 176.300 0.087 0.000 1.036 66 D CA 0.689 54.822 54.000 0.223 0.000 0.911 66 D CB 1.299 42.193 40.800 0.157 0.000 1.145 66 D HN 0.392 nan 8.370 nan 0.000 0.495 67 C N -0.875 118.343 119.300 -0.137 0.000 3.275 67 C HA 0.448 4.909 4.460 0.001 0.000 0.340 67 C C -0.876 173.686 174.990 -0.714 0.000 1.366 67 C CA -1.276 57.333 59.018 -0.681 0.000 1.227 67 C CB 1.335 28.903 27.740 -0.287 0.000 1.512 67 C HN 0.007 nan 8.230 nan 0.000 0.461 68 D N 0.869 120.818 120.400 -0.750 0.000 2.363 68 D HA 0.151 4.791 4.640 0.001 0.000 0.263 68 D C 0.929 177.267 176.300 0.064 0.000 1.258 68 D CA -0.149 53.742 54.000 -0.181 0.000 0.907 68 D CB 0.799 41.593 40.800 -0.010 0.000 1.107 68 D HN 0.598 nan 8.370 nan 0.000 0.495 69 L N 4.870 126.202 121.223 0.181 0.000 2.129 69 L HA -0.170 4.170 4.340 0.001 0.000 0.212 69 L C 1.429 178.492 176.870 0.321 0.000 1.087 69 L CA 1.514 56.493 54.840 0.232 0.000 0.757 69 L CB -0.808 41.394 42.059 0.237 0.000 0.896 69 L HN 0.416 nan 8.230 nan 0.000 0.434 70 N N -0.939 117.919 118.700 0.263 0.000 2.421 70 N HA -0.030 4.711 4.740 0.001 0.000 0.201 70 N C 1.282 176.947 175.510 0.258 0.000 1.198 70 N CA 0.290 53.488 53.050 0.247 0.000 0.838 70 N CB -0.042 38.576 38.487 0.220 0.000 1.011 70 N HN 0.192 nan 8.380 nan 0.000 0.463 71 R N -0.783 119.866 120.500 0.247 0.000 2.555 71 R HA 0.344 4.685 4.340 0.001 0.000 0.312 71 R C 0.603 176.984 176.300 0.135 0.000 0.938 71 R CA 0.287 56.486 56.100 0.165 0.000 1.112 71 R CB 0.445 30.803 30.300 0.097 0.000 1.535 71 R HN 0.323 nan 8.270 nan 0.000 0.525 72 I N -2.951 117.719 120.570 0.167 0.000 3.947 72 I HA 0.438 4.609 4.170 0.001 0.000 0.327 72 I C -0.697 175.396 176.117 -0.041 0.000 1.519 72 I CA -0.425 60.893 61.300 0.029 0.000 1.122 72 I CB 0.437 38.392 38.000 -0.075 0.000 1.146 72 I HN -0.201 nan 8.210 nan 0.000 0.442 73 F N 4.246 124.223 119.950 0.044 0.000 2.659 73 F HA 0.306 4.833 4.527 0.001 0.000 0.360 73 F C 0.094 175.926 175.800 0.053 0.000 1.218 73 F CA -0.453 57.577 58.000 0.049 0.000 1.317 73 F CB -0.497 38.549 39.000 0.076 0.000 1.697 73 F HN 0.404 nan 8.300 nan 0.000 0.637 74 D N -1.035 119.407 120.400 0.069 0.000 2.615 74 D HA 0.162 4.803 4.640 0.001 0.000 0.267 74 D C 0.570 176.878 176.300 0.012 0.000 1.236 74 D CA -0.796 53.242 54.000 0.064 0.000 0.839 74 D CB 0.548 41.383 40.800 0.058 0.000 1.380 74 D HN -0.039 nan 8.370 nan 0.000 0.433 75 L N 0.488 121.723 121.223 0.020 0.000 2.081 75 L HA -0.119 4.222 4.340 0.001 0.000 0.212 75 L C 1.944 178.807 176.870 -0.012 0.000 1.080 75 L CA 2.432 57.276 54.840 0.008 0.000 0.754 75 L CB -0.950 41.116 42.059 0.012 0.000 0.893 75 L HN 0.803 nan 8.230 nan 0.000 0.433 76 E N -1.348 118.842 120.200 -0.018 0.000 2.110 76 E HA -0.222 4.129 4.350 0.001 0.000 0.193 76 E C 1.547 178.121 176.600 -0.043 0.000 0.988 76 E CA 1.488 57.872 56.400 -0.027 0.000 0.804 76 E CB 0.003 29.687 29.700 -0.027 0.000 0.745 76 E HN 0.629 nan 8.360 nan 0.000 0.458 77 N N 0.054 118.715 118.700 -0.064 0.000 2.508 77 N HA 0.033 4.774 4.740 0.001 0.000 0.186 77 N C 2.016 177.452 175.510 -0.123 0.000 1.034 77 N CA 0.361 53.351 53.050 -0.099 0.000 0.885 77 N CB -0.078 38.326 38.487 -0.138 0.000 1.135 77 N HN 0.179 nan 8.380 nan 0.000 0.435 78 L N 0.644 121.785 121.223 -0.136 0.000 2.349 78 L HA -0.045 4.296 4.340 0.001 0.000 0.220 78 L C 1.738 178.572 176.870 -0.060 0.000 1.130 78 L CA 1.044 55.804 54.840 -0.134 0.000 0.791 78 L CB -0.388 41.609 42.059 -0.104 0.000 0.918 78 L HN 0.195 nan 8.230 nan 0.000 0.444 79 G N 0.053 108.831 108.800 -0.036 0.000 3.393 79 G HA2 0.080 4.041 3.960 0.001 0.000 0.255 79 G HA3 0.080 4.041 3.960 0.001 0.000 0.255 79 G C 0.337 175.230 174.900 -0.011 0.000 1.097 79 G CA -0.350 44.745 45.100 -0.008 0.000 0.780 79 G HN 0.328 nan 8.290 nan 0.000 0.540 80 K N 0.374 120.758 120.400 -0.027 0.000 2.110 80 K HA 0.548 4.869 4.320 0.001 0.000 0.263 80 K C 0.212 176.804 176.600 -0.014 0.000 0.975 80 K CA -0.852 55.422 56.287 -0.021 0.000 0.895 80 K CB 2.026 34.508 32.500 -0.031 0.000 1.060 80 K HN -0.049 nan 8.250 nan 0.000 0.448 84 E N 0.541 120.750 120.200 0.015 0.000 2.268 84 E HA -0.085 4.266 4.350 0.001 0.000 0.195 84 E C 0.293 176.909 176.600 0.027 0.000 0.995 84 E CA 1.193 57.607 56.400 0.024 0.000 0.836 84 E CB -0.396 29.320 29.700 0.027 0.000 0.763 84 E HN 0.622 nan 8.360 nan 0.000 0.491 85 D N 0.930 121.341 120.400 0.019 0.000 2.347 85 D HA 0.060 4.701 4.640 0.001 0.000 0.213 85 D C 0.574 176.885 176.300 0.018 0.000 0.985 85 D CA 0.250 54.261 54.000 0.020 0.000 0.879 85 D CB 0.144 40.952 40.800 0.014 0.000 0.919 85 D HN 0.233 nan 8.370 nan 0.000 0.526 86 L N 2.833 124.061 121.223 0.010 0.000 2.453 86 L HA 0.109 4.449 4.340 0.001 0.000 0.272 86 L C -1.850 175.030 176.870 0.017 0.000 1.182 86 L CA -1.501 53.339 54.840 -0.000 0.000 0.858 86 L CB 0.001 42.046 42.059 -0.024 0.000 1.120 86 L HN -0.233 nan 8.230 nan 0.000 0.474 87 P HA -0.203 nan 4.420 nan 0.000 0.261 87 P C 0.259 177.600 177.300 0.068 0.000 1.158 87 P CA 0.464 63.595 63.100 0.052 0.000 0.758 87 P CB 0.301 32.014 31.700 0.021 0.000 0.763 88 Y N 4.122 124.429 120.300 0.011 0.000 2.062 88 Y HA -0.336 4.215 4.550 0.001 0.000 0.276 88 Y C 2.068 177.972 175.900 0.007 0.000 1.189 88 Y CA 2.353 60.462 58.100 0.016 0.000 1.130 88 Y CB -0.511 37.970 38.460 0.035 0.000 0.959 88 Y HN 0.350 nan 8.280 nan 0.000 0.499 89 E N -0.577 119.629 120.200 0.010 0.000 2.204 89 E HA -0.132 4.219 4.350 0.001 0.000 0.195 89 E C 2.189 178.681 176.600 -0.181 0.000 0.990 89 E CA 1.213 57.558 56.400 -0.092 0.000 0.821 89 E CB -0.242 29.505 29.700 0.077 0.000 0.750 89 E HN 0.420 nan 8.360 nan 0.000 0.477 90 V N 0.575 120.398 119.914 -0.153 0.000 2.270 90 V HA -0.252 3.869 4.120 0.001 0.000 0.245 90 V C 2.148 178.109 176.094 -0.223 0.000 1.043 90 V CA 1.787 63.976 62.300 -0.186 0.000 1.014 90 V CB -0.384 31.364 31.823 -0.124 0.000 0.645 90 V HN 0.212 nan 8.190 nan 0.000 0.447 91 R N -0.179 120.197 120.500 -0.206 0.000 2.096 91 R HA -0.249 4.092 4.340 0.001 0.000 0.240 91 R C 2.508 178.654 176.300 -0.256 0.000 1.139 91 R CA 1.989 57.966 56.100 -0.204 0.000 0.952 91 R CB -0.429 29.760 30.300 -0.186 0.000 0.854 91 R HN 0.275 nan 8.270 nan 0.000 0.436 92 R N 0.786 121.065 120.500 -0.368 0.000 2.092 92 R HA -0.019 4.322 4.340 0.001 0.000 0.231 92 R C 2.022 178.220 176.300 -0.170 0.000 1.119 92 R CA 1.607 57.525 56.100 -0.304 0.000 0.970 92 R CB -0.585 29.440 30.300 -0.458 0.000 0.864 92 R HN 0.261 nan 8.270 nan 0.000 0.440 93 A N 0.489 123.145 122.820 -0.273 0.000 1.883 93 A HA -0.222 4.099 4.320 0.001 0.000 0.217 93 A C 2.029 179.377 177.584 -0.394 0.000 1.186 93 A CA 1.631 53.361 52.037 -0.511 0.000 0.624 93 A CB -0.542 17.866 19.000 -0.988 0.000 0.822 93 A HN 0.502 nan 8.150 nan 0.000 0.444 94 Q N -0.643 118.937 119.800 -0.366 0.000 2.096 94 Q HA -0.247 4.094 4.340 0.001 0.000 0.204 94 Q C 2.025 177.737 176.000 -0.479 0.000 0.982 94 Q CA 1.764 57.298 55.803 -0.450 0.000 0.850 94 Q CB -0.262 28.281 28.738 -0.325 0.000 0.901 94 Q HN 0.794 nan 8.270 nan 0.000 0.422 95 E N 0.645 120.723 120.200 -0.203 0.000 2.058 95 E HA -0.185 4.166 4.350 0.001 0.000 0.194 95 E C 1.969 178.573 176.600 0.007 0.000 0.997 95 E CA 1.066 57.436 56.400 -0.050 0.000 0.801 95 E CB -0.089 29.621 29.700 0.016 0.000 0.746 95 E HN 0.295 nan 8.360 nan 0.000 0.450 96 I N 1.087 121.695 120.570 0.063 0.000 2.226 96 I HA -0.267 3.903 4.170 0.001 0.000 0.245 96 I C 2.269 178.525 176.117 0.232 0.000 1.100 96 I CA 0.927 62.341 61.300 0.190 0.000 1.374 96 I CB -0.177 37.997 38.000 0.289 0.000 1.057 96 I HN 0.119 nan 8.210 nan 0.000 0.413 97 N N 0.391 119.188 118.700 0.162 0.000 2.244 97 N HA -0.195 4.546 4.740 0.001 0.000 0.183 97 N C 1.809 177.415 175.510 0.159 0.000 1.016 97 N CA 1.653 54.805 53.050 0.170 0.000 0.866 97 N CB -0.167 38.333 38.487 0.021 0.000 0.980 97 N HN 0.471 nan 8.380 nan 0.000 0.430 98 H N -0.965 118.149 119.070 0.074 0.000 2.436 98 H HA 0.118 4.675 4.556 0.001 0.000 0.294 98 H C 1.772 177.081 175.328 -0.033 0.000 1.048 98 H CA 0.597 56.658 56.048 0.022 0.000 1.353 98 H CB 0.325 30.090 29.762 0.005 0.000 1.414 98 H HN 0.143 nan 8.280 nan 0.000 0.536 99 L N -0.511 120.725 121.223 0.021 0.000 2.072 99 L HA -0.106 4.235 4.340 0.001 0.000 0.205 99 L C 0.986 177.565 176.870 -0.485 0.000 1.079 99 L CA 1.213 55.876 54.840 -0.295 0.000 0.752 99 L CB 0.048 41.795 42.059 -0.520 0.000 0.906 99 L HN 0.271 nan 8.230 nan 0.000 0.436 100 F N -1.570 118.332 119.950 -0.079 0.000 2.706 100 F HA 0.291 4.818 4.527 0.001 0.000 0.313 100 F C 1.345 177.191 175.800 0.076 0.000 1.096 100 F CA -0.091 57.811 58.000 -0.164 0.000 1.219 100 F CB 0.342 39.157 39.000 -0.308 0.000 1.051 100 F HN -0.102 nan 8.300 nan 0.000 0.568 101 G N -0.063 108.881 108.800 0.239 0.000 3.310 101 G HA2 0.366 4.327 3.960 0.001 0.000 0.176 101 G HA3 0.366 4.327 3.960 0.001 0.000 0.176 101 G C -2.539 172.462 174.900 0.168 0.000 1.307 101 G CA -1.036 44.192 45.100 0.214 0.000 0.935 101 G HN -0.260 nan 8.290 nan 0.000 0.628 102 P HA 0.157 nan 4.420 nan 0.000 0.265 102 P C -0.268 177.112 177.300 0.134 0.000 1.193 102 P CA 0.018 63.213 63.100 0.159 0.000 0.765 102 P CB 0.556 32.333 31.700 0.128 0.000 0.823 103 K N 2.991 123.480 120.400 0.148 0.000 2.524 103 K HA -0.124 4.197 4.320 0.001 0.000 0.279 103 K C 0.145 176.797 176.600 0.086 0.000 0.993 103 K CA 0.723 57.085 56.287 0.126 0.000 1.030 103 K CB -0.236 32.358 32.500 0.156 0.000 0.891 103 K HN 0.449 nan 8.250 nan 0.000 0.488 104 D N 0.304 120.738 120.400 0.058 0.000 2.792 104 D HA -0.187 4.454 4.640 0.001 0.000 0.192 104 D C -0.428 175.887 176.300 0.025 0.000 1.007 104 D CA 1.793 55.813 54.000 0.033 0.000 1.020 104 D CB -1.228 39.596 40.800 0.041 0.000 1.089 104 D HN 0.650 nan 8.370 nan 0.000 0.438 105 S N -0.448 115.274 115.700 0.037 0.000 2.632 105 S HA 0.444 4.915 4.470 0.001 0.000 0.271 105 S C 1.169 175.778 174.600 0.014 0.000 1.260 105 S CA -0.459 57.757 58.200 0.027 0.000 1.010 105 S CB 1.925 65.148 63.200 0.039 0.000 0.965 105 S HN 0.114 nan 8.310 nan 0.000 0.534 106 E N 0.304 120.506 120.200 0.003 0.000 2.338 106 E HA -0.095 4.256 4.350 0.001 0.000 0.197 106 E C 0.633 177.229 176.600 -0.007 0.000 1.007 106 E CA 1.024 57.419 56.400 -0.009 0.000 0.849 106 E CB -0.007 29.686 29.700 -0.012 0.000 0.774 106 E HN 0.666 nan 8.360 nan 0.000 0.506 107 D N 0.303 120.707 120.400 0.008 0.000 2.333 107 D HA -0.050 4.591 4.640 0.001 0.000 0.208 107 D C 0.864 177.189 176.300 0.042 0.000 0.984 107 D CA 0.252 54.258 54.000 0.010 0.000 0.873 107 D CB -0.008 40.800 40.800 0.014 0.000 0.935 107 D HN 0.051 nan 8.370 nan 0.000 0.521 108 S N 0.231 115.973 115.700 0.071 0.000 2.569 108 S HA -0.052 4.419 4.470 0.001 0.000 0.274 108 S C 0.253 174.955 174.600 0.170 0.000 1.353 108 S CA -0.588 57.702 58.200 0.150 0.000 1.023 108 S CB 0.391 63.664 63.200 0.122 0.000 0.876 108 S HN 0.010 nan 8.310 nan 0.000 0.540 109 Y N 1.387 121.723 120.300 0.059 0.000 2.757 109 Y HA -0.006 4.545 4.550 0.001 0.000 0.344 109 Y C 1.731 177.633 175.900 0.002 0.000 1.263 109 Y CA 0.360 58.492 58.100 0.052 0.000 1.493 109 Y CB 0.227 38.757 38.460 0.116 0.000 1.342 109 Y HN 0.763 nan 8.280 nan 0.000 0.627 110 D N 1.442 121.872 120.400 0.049 0.000 2.144 110 D HA 0.051 4.691 4.640 0.001 0.000 0.207 110 D C -0.055 176.311 176.300 0.110 0.000 0.970 110 D CA 1.399 55.429 54.000 0.050 0.000 0.853 110 D CB 0.363 41.167 40.800 0.007 0.000 1.007 110 D HN 0.307 nan 8.370 nan 0.000 0.469 111 I N 1.209 121.822 120.570 0.071 0.000 2.466 111 I HA 0.324 4.495 4.170 0.001 0.000 0.289 111 I C -0.678 175.341 176.117 -0.163 0.000 1.026 111 I CA -0.525 60.747 61.300 -0.047 0.000 1.078 111 I CB 2.677 40.619 38.000 -0.095 0.000 1.249 111 I HN -0.238 nan 8.210 nan 0.000 0.429 112 I N 5.639 126.019 120.570 -0.317 0.000 2.406 112 I HA 0.375 4.546 4.170 0.001 0.000 0.290 112 I C -0.986 174.828 176.117 -0.505 0.000 0.999 112 I CA -0.448 60.564 61.300 -0.480 0.000 1.124 112 I CB 1.491 39.092 38.000 -0.665 0.000 1.289 112 I HN 0.312 nan 8.210 nan 0.000 0.441 113 F N 3.949 123.801 119.950 -0.164 0.000 2.405 113 F HA 0.278 4.806 4.527 0.001 0.000 0.355 113 F C 0.379 176.152 175.800 -0.046 0.000 1.121 113 F CA -0.549 57.430 58.000 -0.034 0.000 1.112 113 F CB 0.681 39.704 39.000 0.038 0.000 1.126 113 F HN 0.340 nan 8.300 nan 0.000 0.481 114 D N 4.752 125.271 120.400 0.199 0.000 2.373 114 D HA 0.305 4.946 4.640 0.001 0.000 0.227 114 D C -0.537 175.951 176.300 0.314 0.000 1.091 114 D CA -0.266 53.889 54.000 0.258 0.000 0.840 114 D CB 0.758 41.737 40.800 0.299 0.000 1.060 114 D HN 0.383 nan 8.370 nan 0.000 0.502 115 L N 4.546 125.882 121.223 0.189 0.000 2.367 115 L HA 0.308 4.649 4.340 0.001 0.000 0.275 115 L C 0.580 177.410 176.870 -0.066 0.000 1.129 115 L CA -0.100 54.824 54.840 0.139 0.000 0.839 115 L CB 0.602 42.737 42.059 0.127 0.000 1.133 115 L HN 0.337 nan 8.230 nan 0.000 0.453 116 H N 2.107 121.279 119.070 0.171 0.000 2.980 116 H HA 0.440 4.997 4.556 0.001 0.000 0.367 116 H C -1.112 174.316 175.328 0.167 0.000 1.206 116 H CA -0.861 55.300 56.048 0.188 0.000 1.126 116 H CB 2.342 32.245 29.762 0.235 0.000 1.838 116 H HN 0.582 nan 8.280 nan 0.000 0.552 117 N N -0.275 118.595 118.700 0.283 0.000 2.272 117 N HA 0.343 5.083 4.740 0.001 0.000 0.305 117 N C -0.924 174.694 175.510 0.179 0.000 1.103 117 N CA -0.492 52.673 53.050 0.191 0.000 0.791 117 N CB 2.799 41.356 38.487 0.117 0.000 1.356 117 N HN 0.379 nan 8.380 nan 0.000 0.486 118 T N -1.368 113.272 114.554 0.142 0.000 2.893 118 T HA 0.259 4.610 4.350 0.001 0.000 0.291 118 T C 1.090 175.819 174.700 0.048 0.000 1.028 118 T CA -0.578 61.581 62.100 0.099 0.000 0.995 118 T CB 1.138 70.132 68.868 0.211 0.000 1.051 118 T HN 0.634 nan 8.240 nan 0.000 0.470 119 T N 1.200 115.756 114.554 0.002 0.000 3.035 119 T HA 0.121 4.472 4.350 0.001 0.000 0.268 119 T C 1.045 175.752 174.700 0.012 0.000 1.109 119 T CA 0.308 62.408 62.100 -0.000 0.000 1.119 119 T CB -0.168 68.689 68.868 -0.018 0.000 0.900 119 T HN 0.412 nan 8.240 nan 0.000 0.503 120 S N 2.343 118.058 115.700 0.023 0.000 2.584 120 S HA 0.307 4.777 4.470 0.001 0.000 0.270 120 S C 0.366 174.953 174.600 -0.021 0.000 1.346 120 S CA -0.604 57.597 58.200 0.002 0.000 1.018 120 S CB 0.445 63.651 63.200 0.010 0.000 0.899 120 S HN 0.628 nan 8.310 nan 0.000 0.542 124 C N 1.606 120.983 119.300 0.128 0.000 2.566 124 C HA 0.675 5.135 4.460 0.001 0.000 0.393 124 C C 0.427 175.468 174.990 0.086 0.000 1.309 124 C CA 0.127 59.191 59.018 0.078 0.000 1.801 124 C CB -0.740 27.004 27.740 0.007 0.000 2.493 124 C HN 0.603 nan 8.230 nan 0.000 0.575 125 T N 4.946 119.564 114.554 0.107 0.000 2.861 125 T HA 0.575 4.925 4.350 0.001 0.000 0.287 125 T C -0.581 174.144 174.700 0.041 0.000 1.003 125 T CA -0.382 61.793 62.100 0.125 0.000 0.977 125 T CB 1.030 70.056 68.868 0.263 0.000 0.996 125 T HN 0.380 nan 8.240 nan 0.000 0.448 126 L N 3.290 124.466 121.223 -0.078 0.000 2.307 126 L HA 0.625 4.965 4.340 0.001 0.000 0.284 126 L C -0.518 176.343 176.870 -0.015 0.000 1.023 126 L CA -0.869 53.812 54.840 -0.265 0.000 0.810 126 L CB 1.341 42.808 42.059 -0.987 0.000 1.231 126 L HN 0.530 nan 8.230 nan 0.000 0.423 127 I N 4.034 124.688 120.570 0.139 0.000 2.354 127 I HA 0.359 4.529 4.170 0.001 0.000 0.292 127 I C -0.749 175.570 176.117 0.336 0.000 0.989 127 I CA -0.617 60.858 61.300 0.293 0.000 1.188 127 I CB 1.819 40.017 38.000 0.330 0.000 1.342 127 I HN 0.319 nan 8.210 nan 0.000 0.457 128 L N 6.349 127.749 121.223 0.295 0.000 2.322 128 L HA 0.410 4.751 4.340 0.001 0.000 0.281 128 L C 0.483 177.330 176.870 -0.038 0.000 1.014 128 L CA 0.369 55.317 54.840 0.181 0.000 0.815 128 L CB 1.433 43.609 42.059 0.194 0.000 1.247 128 L HN 0.604 nan 8.230 nan 0.000 0.421 129 E N 1.129 121.223 120.200 -0.178 0.000 2.244 129 E HA 0.067 4.418 4.350 0.001 0.000 0.196 129 E C -0.448 175.916 176.600 -0.393 0.000 0.939 129 E CA 0.035 56.174 56.400 -0.435 0.000 0.884 129 E CB 0.404 29.598 29.700 -0.843 0.000 0.850 129 E HN 0.565 nan 8.360 nan 0.000 0.481 130 D N 0.641 120.875 120.400 -0.277 0.000 2.295 130 D HA 0.028 4.669 4.640 0.001 0.000 0.248 130 D C 0.755 176.991 176.300 -0.107 0.000 1.154 130 D CA 0.037 53.940 54.000 -0.161 0.000 0.857 130 D CB 1.601 42.325 40.800 -0.126 0.000 1.117 130 D HN -0.064 nan 8.370 nan 0.000 0.468 131 S N 3.921 119.584 115.700 -0.061 0.000 2.436 131 S HA -0.034 4.436 4.470 0.001 0.000 0.228 131 S C 0.801 175.372 174.600 -0.048 0.000 1.014 131 S CA 0.486 58.657 58.200 -0.049 0.000 0.950 131 S CB 0.194 63.380 63.200 -0.024 0.000 0.784 131 S HN 0.412 nan 8.310 nan 0.000 0.504 132 R N 2.381 122.860 120.500 -0.035 0.000 2.565 132 R HA 0.392 4.733 4.340 0.001 0.000 0.286 132 R C -0.842 175.441 176.300 -0.027 0.000 1.256 132 R CA -0.151 55.934 56.100 -0.025 0.000 1.238 132 R CB 0.138 30.433 30.300 -0.008 0.000 1.153 132 R HN 0.156 nan 8.270 nan 0.000 0.553 133 N N 1.950 120.624 118.700 -0.043 0.000 2.751 133 N HA 0.069 4.810 4.740 0.001 0.000 0.238 133 N C -0.112 175.372 175.510 -0.044 0.000 1.351 133 N CA -0.160 52.878 53.050 -0.021 0.000 0.751 133 N CB 0.447 38.907 38.487 -0.045 0.000 1.342 133 N HN 0.314 nan 8.380 nan 0.000 0.540 134 N N 0.776 119.475 118.700 -0.001 0.000 2.037 134 N HA -0.201 4.539 4.740 0.001 0.000 0.196 134 N C 1.373 176.844 175.510 -0.067 0.000 1.034 134 N CA 1.338 54.376 53.050 -0.020 0.000 0.861 134 N CB -0.207 38.303 38.487 0.038 0.000 1.039 134 N HN 0.513 nan 8.380 nan 0.000 0.427 135 F N 1.824 121.670 119.950 -0.173 0.000 2.102 135 F HA -0.074 4.454 4.527 0.001 0.000 0.298 135 F C 2.286 177.830 175.800 -0.427 0.000 1.105 135 F CA 1.049 58.849 58.000 -0.334 0.000 1.239 135 F CB -0.411 38.239 39.000 -0.584 0.000 0.991 135 F HN -0.052 nan 8.300 nan 0.000 0.474 136 L N -0.244 120.724 121.223 -0.426 0.000 2.056 136 L HA -0.214 4.127 4.340 0.001 0.000 0.207 136 L C 2.476 178.800 176.870 -0.911 0.000 1.078 136 L CA 1.313 55.717 54.840 -0.727 0.000 0.749 136 L CB -0.614 41.099 42.059 -0.576 0.000 0.901 136 L HN 0.177 nan 8.230 nan 0.000 0.433 137 I N -1.218 119.008 120.570 -0.573 0.000 2.226 137 I HA -0.221 3.950 4.170 0.001 0.000 0.245 137 I C 1.754 177.660 176.117 -0.353 0.000 1.100 137 I CA 0.699 61.753 61.300 -0.410 0.000 1.374 137 I CB -0.179 37.684 38.000 -0.227 0.000 1.057 137 I HN 0.324 nan 8.210 nan 0.000 0.413 141 H N -0.133 118.910 119.070 -0.044 0.000 2.352 141 H HA -0.211 4.346 4.556 0.001 0.000 0.299 141 H C 2.253 177.551 175.328 -0.049 0.000 1.097 141 H CA 2.835 58.846 56.048 -0.062 0.000 1.311 141 H CB -0.332 29.388 29.762 -0.069 0.000 1.377 141 H HN 0.275 nan 8.280 nan 0.000 0.504 142 Y N 0.448 120.634 120.300 -0.189 0.000 2.145 142 Y HA -0.186 4.365 4.550 0.001 0.000 0.286 142 Y C 2.255 178.049 175.900 -0.176 0.000 1.145 142 Y CA 2.059 60.075 58.100 -0.141 0.000 1.148 142 Y CB -0.315 38.128 38.460 -0.028 0.000 0.981 142 Y HN 0.255 nan 8.280 nan 0.000 0.507 143 I N 0.152 120.712 120.570 -0.017 0.000 2.179 143 I HA -0.338 3.832 4.170 0.001 0.000 0.242 143 I C 2.378 178.352 176.117 -0.239 0.000 1.088 143 I CA 1.616 62.868 61.300 -0.080 0.000 1.357 143 I CB -0.497 37.504 38.000 0.002 0.000 1.051 143 I HN 0.158 nan 8.210 nan 0.000 0.409 144 K N 0.407 120.660 120.400 -0.246 0.000 2.015 144 K HA -0.215 4.105 4.320 0.001 0.000 0.216 144 K C 2.127 178.522 176.600 -0.341 0.000 1.052 144 K CA 2.355 58.469 56.287 -0.287 0.000 0.937 144 K CB -0.534 31.802 32.500 -0.274 0.000 0.719 144 K HN 0.313 nan 8.250 nan 0.000 0.446 145 T N 0.689 114.983 114.554 -0.434 0.000 2.788 145 T HA -0.118 4.233 4.350 0.001 0.000 0.268 145 T C 2.110 176.561 174.700 -0.415 0.000 1.044 145 T CA 1.506 63.354 62.100 -0.420 0.000 1.139 145 T CB -0.170 68.403 68.868 -0.492 0.000 0.867 145 T HN 0.162 nan 8.240 nan 0.000 0.454 146 S N 1.059 116.422 115.700 -0.561 0.000 2.356 146 S HA 0.059 4.530 4.470 0.001 0.000 0.223 146 S C 2.020 176.309 174.600 -0.517 0.000 1.032 146 S CA 0.836 58.614 58.200 -0.704 0.000 1.005 146 S CB -0.409 62.083 63.200 -1.179 0.000 0.867 146 S HN 0.359 nan 8.310 nan 0.000 0.449 147 L N 1.321 122.322 121.223 -0.371 0.000 2.046 147 L HA -0.002 4.339 4.340 0.001 0.000 0.208 147 L C 1.336 178.118 176.870 -0.148 0.000 1.077 147 L CA 0.243 54.980 54.840 -0.172 0.000 0.747 147 L CB -0.808 41.175 42.059 -0.127 0.000 0.896 147 L HN 0.230 nan 8.230 nan 0.000 0.432 148 A N 0.932 123.640 122.820 -0.187 0.000 2.603 148 A HA -0.007 4.314 4.320 0.001 0.000 0.235 148 A C -1.114 176.405 177.584 -0.109 0.000 1.035 148 A CA -0.495 51.451 52.037 -0.151 0.000 0.755 148 A CB -0.393 18.506 19.000 -0.168 0.000 0.954 148 A HN 0.198 nan 8.150 nan 0.000 0.511 149 P HA 0.081 nan 4.420 nan 0.000 0.245 149 P C 0.222 177.472 177.300 -0.082 0.000 1.206 149 P CA -0.150 62.903 63.100 -0.078 0.000 0.781 149 P CB -0.079 31.590 31.700 -0.052 0.000 0.994 150 L N 2.572 123.750 121.223 -0.075 0.000 2.559 150 L HA 0.141 4.481 4.340 0.001 0.000 0.274 150 L C -2.185 174.609 176.870 -0.127 0.000 1.205 150 L CA -1.339 53.459 54.840 -0.070 0.000 0.907 150 L CB -0.562 41.471 42.059 -0.044 0.000 1.153 150 L HN -0.104 nan 8.230 nan 0.000 0.490 151 P HA 0.148 nan 4.420 nan 0.000 0.272 151 P C -1.256 175.828 177.300 -0.359 0.000 1.223 151 P CA -0.431 62.492 63.100 -0.294 0.000 0.784 151 P CB 0.726 32.318 31.700 -0.180 0.000 0.923 152 C N 3.708 122.629 119.300 -0.632 0.000 2.832 152 C HA 0.532 4.993 4.460 0.001 0.000 0.383 152 C C -1.573 172.996 174.990 -0.700 0.000 1.046 152 C CA -0.448 58.281 59.018 -0.481 0.000 1.242 152 C CB -0.817 26.740 27.740 -0.305 0.000 1.693 152 C HN 0.511 nan 8.230 nan 0.000 0.497 153 Y N 3.595 123.634 120.300 -0.434 0.000 2.487 153 Y HA 0.699 5.249 4.550 0.001 0.000 0.337 153 Y C 0.239 175.929 175.900 -0.350 0.000 1.076 153 Y CA -0.805 56.921 58.100 -0.623 0.000 1.115 153 Y CB 1.741 39.170 38.460 -1.717 0.000 1.235 153 Y HN 0.452 nan 8.280 nan 0.000 0.468 154 V N 2.772 122.686 119.914 -0.000 0.000 2.384 154 V HA 0.185 4.305 4.120 0.001 0.000 0.287 154 V C -1.253 175.077 176.094 0.394 0.000 1.020 154 V CA -0.983 61.400 62.300 0.138 0.000 0.850 154 V CB 0.938 32.844 31.823 0.137 0.000 0.987 154 V HN 0.581 nan 8.190 nan 0.000 0.436 155 Y N 6.075 126.553 120.300 0.297 0.000 2.335 155 Y HA 0.670 5.220 4.550 0.001 0.000 0.339 155 Y C -0.642 175.421 175.900 0.272 0.000 0.987 155 Y CA -1.414 56.913 58.100 0.378 0.000 1.140 155 Y CB 1.576 40.259 38.460 0.372 0.000 1.173 155 Y HN 0.593 nan 8.280 nan 0.000 0.486 156 L N 8.105 129.225 121.223 -0.172 0.000 2.265 156 L HA 0.556 4.897 4.340 0.001 0.000 0.289 156 L C -1.239 175.416 176.870 -0.359 0.000 1.033 156 L CA -0.351 54.377 54.840 -0.187 0.000 0.814 156 L CB 0.441 42.470 42.059 -0.049 0.000 1.203 156 L HN 0.572 nan 8.230 nan 0.000 0.423 157 I N 5.014 125.424 120.570 -0.267 0.000 2.315 157 I HA 0.337 4.508 4.170 0.001 0.000 0.291 157 I C 0.030 176.102 176.117 -0.076 0.000 1.006 157 I CA -0.236 60.954 61.300 -0.183 0.000 1.265 157 I CB 1.004 38.936 38.000 -0.114 0.000 1.387 157 I HN 0.558 nan 8.210 nan 0.000 0.475 158 E N 5.868 126.046 120.200 -0.036 0.000 2.593 158 E HA 0.246 4.597 4.350 0.001 0.000 0.232 158 E C -0.991 175.661 176.600 0.086 0.000 1.026 158 E CA -0.512 55.914 56.400 0.043 0.000 0.772 158 E CB 0.743 30.466 29.700 0.038 0.000 1.310 158 E HN 0.601 nan 8.360 nan 0.000 0.413 159 H N 2.861 121.971 119.070 0.067 0.000 2.899 159 H HA 0.039 4.595 4.556 0.001 0.000 0.303 159 H C -1.237 174.058 175.328 -0.054 0.000 1.042 159 H CA -1.774 54.209 56.048 -0.108 0.000 1.479 159 H CB 0.731 30.245 29.762 -0.413 0.000 1.493 159 H HN 0.310 nan 8.280 nan 0.000 0.534 160 P HA -0.166 nan 4.420 nan 0.000 0.228 160 P C 1.378 178.689 177.300 0.018 0.000 1.151 160 P CA 0.950 64.076 63.100 0.043 0.000 0.770 160 P CB 0.274 31.990 31.700 0.027 0.000 0.786 161 S N -0.056 115.637 115.700 -0.011 0.000 2.481 161 S HA -0.074 4.396 4.470 0.001 0.000 0.231 161 S C 1.415 176.006 174.600 -0.016 0.000 0.996 161 S CA 0.549 58.725 58.200 -0.040 0.000 0.942 161 S CB -1.245 61.892 63.200 -0.106 0.000 0.768 161 S HN 0.123 nan 8.310 nan 0.000 0.520 162 L N -1.332 119.898 121.223 0.011 0.000 4.696 162 L HA -0.197 4.144 4.340 0.001 0.000 0.425 162 L C -0.153 176.775 176.870 0.097 0.000 1.115 162 L CA 0.937 55.829 54.840 0.086 0.000 0.996 162 L CB -1.755 40.355 42.059 0.085 0.000 2.077 162 L HN 0.368 nan 8.230 nan 0.000 0.792 163 K N -0.323 120.013 120.400 -0.107 0.000 2.324 163 K HA 0.711 5.032 4.320 0.001 0.000 0.253 163 K C -1.102 175.340 176.600 -0.264 0.000 0.932 163 K CA -0.625 55.632 56.287 -0.049 0.000 0.799 163 K CB 2.010 34.487 32.500 -0.037 0.000 1.154 163 K HN -0.137 nan 8.250 nan 0.000 0.425 164 Y N -0.616 119.782 120.300 0.163 0.000 2.570 164 Y HA 0.495 5.046 4.550 0.001 0.000 0.345 164 Y C 0.405 176.403 175.900 0.162 0.000 1.014 164 Y CA -0.825 57.392 58.100 0.195 0.000 1.063 164 Y CB 2.230 40.761 38.460 0.119 0.000 1.272 164 Y HN 0.693 nan 8.280 nan 0.000 0.477 165 A N -0.213 122.794 122.820 0.312 0.000 2.635 165 A HA 0.227 4.547 4.320 0.001 0.000 0.279 165 A C 0.144 177.917 177.584 0.314 0.000 1.122 165 A CA -0.073 52.125 52.037 0.269 0.000 0.965 165 A CB -0.644 18.459 19.000 0.173 0.000 1.221 165 A HN 0.665 nan 8.150 nan 0.000 0.566 166 T N -1.970 112.740 114.554 0.259 0.000 2.898 166 T HA 0.276 4.627 4.350 0.001 0.000 0.301 166 T C 1.368 176.033 174.700 -0.060 0.000 1.049 166 T CA 0.670 62.865 62.100 0.158 0.000 1.095 166 T CB 0.729 69.677 68.868 0.134 0.000 0.976 166 T HN 0.133 nan 8.240 nan 0.000 0.539 167 T N 1.825 116.224 114.554 -0.260 0.000 2.653 167 T HA -0.236 4.115 4.350 0.001 0.000 0.268 167 T C 2.049 176.484 174.700 -0.441 0.000 1.035 167 T CA 2.031 63.631 62.100 -0.833 0.000 1.154 167 T CB -0.402 68.264 68.868 -0.336 0.000 0.862 167 T HN 0.847 nan 8.240 nan 0.000 0.441 168 R N 1.885 122.310 120.500 -0.126 0.000 2.285 168 R HA 0.037 4.378 4.340 0.001 0.000 0.213 168 R C 2.261 178.497 176.300 -0.106 0.000 1.068 168 R CA 1.394 57.425 56.100 -0.116 0.000 1.004 168 R CB -0.647 29.615 30.300 -0.063 0.000 0.873 168 R HN 0.477 nan 8.270 nan 0.000 0.467 169 S N 0.567 116.229 115.700 -0.064 0.000 2.603 169 S HA 0.020 4.491 4.470 0.001 0.000 0.229 169 S C 1.729 176.343 174.600 0.023 0.000 0.972 169 S CA 0.206 58.405 58.200 -0.002 0.000 0.935 169 S CB -0.388 62.873 63.200 0.101 0.000 0.769 169 S HN 0.370 nan 8.310 nan 0.000 0.536 170 I N 1.625 122.201 120.570 0.010 0.000 2.315 170 I HA -0.024 4.147 4.170 0.001 0.000 0.248 170 I C 1.802 177.945 176.117 0.043 0.000 1.117 170 I CA 0.568 61.913 61.300 0.075 0.000 1.404 170 I CB -0.632 37.436 38.000 0.113 0.000 1.071 170 I HN 0.425 nan 8.210 nan 0.000 0.419 171 A N 0.510 123.320 122.820 -0.017 0.000 2.366 171 A HA 0.072 4.393 4.320 0.001 0.000 0.249 171 A C 1.246 178.775 177.584 -0.092 0.000 1.084 171 A CA -0.190 51.832 52.037 -0.026 0.000 0.794 171 A CB 0.338 19.296 19.000 -0.069 0.000 1.034 171 A HN 0.168 nan 8.150 nan 0.000 0.491 172 K N -0.624 119.688 120.400 -0.146 0.000 2.147 172 K HA -0.080 4.240 4.320 0.001 0.000 0.205 172 K C -0.742 175.483 176.600 -0.624 0.000 1.049 172 K CA 1.504 57.558 56.287 -0.388 0.000 0.936 172 K CB -0.126 32.100 32.500 -0.456 0.000 0.722 172 K HN 0.651 nan 8.250 nan 0.000 0.446 173 Y N 0.267 120.514 120.300 -0.088 0.000 2.787 173 Y HA 0.275 4.826 4.550 0.001 0.000 0.352 173 Y C -2.574 173.240 175.900 -0.142 0.000 1.027 173 Y CA -3.439 54.608 58.100 -0.090 0.000 1.219 173 Y CB 0.783 39.230 38.460 -0.021 0.000 1.110 173 Y HN -0.090 nan 8.280 nan 0.000 0.614 174 P HA 0.181 nan 4.420 nan 0.000 0.276 174 P C -0.611 176.661 177.300 -0.046 0.000 1.235 174 P CA -0.043 63.002 63.100 -0.091 0.000 0.772 174 P CB 1.492 33.135 31.700 -0.096 0.000 0.871 175 V N 3.642 123.511 119.914 -0.073 0.000 2.483 175 V HA 0.600 4.720 4.120 0.001 0.000 0.297 175 V C 0.626 176.825 176.094 0.175 0.000 1.027 175 V CA -0.566 61.790 62.300 0.094 0.000 0.855 175 V CB 1.866 33.705 31.823 0.027 0.000 0.995 175 V HN 0.691 nan 8.190 nan 0.000 0.424 176 G N 4.717 113.652 108.800 0.225 0.000 2.322 176 G HA2 0.701 4.662 3.960 0.001 0.000 0.309 176 G HA3 0.701 4.662 3.960 0.001 0.000 0.309 176 G C -0.788 174.257 174.900 0.241 0.000 1.121 176 G CA -0.381 44.864 45.100 0.240 0.000 0.886 176 G HN 0.628 nan 8.290 nan 0.000 0.447 177 I N 1.740 122.480 120.570 0.284 0.000 2.382 177 I HA 0.302 4.472 4.170 0.001 0.000 0.285 177 I C -0.209 176.064 176.117 0.260 0.000 1.007 177 I CA -0.365 61.069 61.300 0.224 0.000 1.142 177 I CB 1.931 40.054 38.000 0.205 0.000 1.289 177 I HN 0.448 nan 8.210 nan 0.000 0.453 178 E N 5.576 125.912 120.200 0.227 0.000 2.210 178 E HA 0.676 5.026 4.350 0.001 0.000 0.266 178 E C -1.631 175.085 176.600 0.193 0.000 0.883 178 E CA -0.632 55.923 56.400 0.257 0.000 0.761 178 E CB 2.187 32.064 29.700 0.295 0.000 1.156 178 E HN 0.293 nan 8.360 nan 0.000 0.412 179 V N 2.884 122.905 119.914 0.177 0.000 2.577 179 V HA 0.818 4.939 4.120 0.001 0.000 0.303 179 V C 0.213 176.378 176.094 0.119 0.000 1.042 179 V CA -0.561 61.820 62.300 0.134 0.000 0.872 179 V CB 1.633 33.519 31.823 0.105 0.000 0.998 179 V HN 0.757 nan 8.190 nan 0.000 0.423 180 G N 4.040 112.903 108.800 0.105 0.000 2.766 180 G HA2 0.851 4.812 3.960 0.001 0.000 0.288 180 G HA3 0.851 4.812 3.960 0.001 0.000 0.288 180 G C -3.325 171.611 174.900 0.060 0.000 1.408 180 G CA -1.526 43.619 45.100 0.075 0.000 0.852 180 G HN 0.503 nan 8.290 nan 0.000 0.487 181 P HA 0.341 nan 4.420 nan 0.000 0.290 181 P C -1.186 176.125 177.300 0.018 0.000 1.276 181 P CA -0.275 62.840 63.100 0.025 0.000 0.808 181 P CB 1.904 33.612 31.700 0.013 0.000 0.966 182 Q N 3.963 123.773 119.800 0.016 0.000 2.268 182 Q HA 0.399 4.740 4.340 0.001 0.000 0.266 182 Q C -2.777 173.219 176.000 -0.006 0.000 1.006 182 Q CA -2.243 53.562 55.803 0.003 0.000 0.824 182 Q CB 2.511 31.254 28.738 0.008 0.000 1.306 182 Q HN 0.263 nan 8.270 nan 0.000 0.424 183 P HA -0.059 nan 4.420 nan 0.000 0.269 183 P C -0.841 176.443 177.300 -0.028 0.000 1.209 183 P CA 0.265 63.348 63.100 -0.028 0.000 0.776 183 P CB 0.623 32.302 31.700 -0.036 0.000 0.876 184 Q N 0.732 120.512 119.800 -0.033 0.000 2.414 184 Q HA 0.225 4.565 4.340 0.001 0.000 0.288 184 Q C 1.374 177.353 176.000 -0.034 0.000 1.086 184 Q CA 0.963 56.748 55.803 -0.029 0.000 0.943 184 Q CB -0.366 28.347 28.738 -0.042 0.000 1.282 184 Q HN 0.848 nan 8.270 nan 0.000 0.438 185 G N 0.227 109.010 108.800 -0.028 0.000 2.168 185 G HA2 -0.250 3.711 3.960 0.001 0.000 0.257 185 G HA3 -0.250 3.711 3.960 0.001 0.000 0.257 185 G C -0.174 174.700 174.900 -0.043 0.000 0.997 185 G CA 0.223 45.303 45.100 -0.033 0.000 0.708 185 G HN 0.404 nan 8.290 nan 0.000 0.520 186 V N 0.213 120.099 119.914 -0.046 0.000 2.735 186 V HA 0.630 4.750 4.120 0.001 0.000 0.310 186 V C 0.268 176.313 176.094 -0.081 0.000 1.061 186 V CA -0.879 61.383 62.300 -0.063 0.000 0.913 186 V CB 2.205 33.995 31.823 -0.055 0.000 1.005 186 V HN 0.228 nan 8.190 nan 0.000 0.428 187 L N 5.066 126.213 121.223 -0.126 0.000 2.283 187 L HA 0.522 4.863 4.340 0.001 0.000 0.281 187 L C 0.211 176.981 176.870 -0.166 0.000 1.033 187 L CA -0.248 54.482 54.840 -0.183 0.000 0.848 187 L CB 0.634 42.491 42.059 -0.336 0.000 1.226 187 L HN 0.575 nan 8.230 nan 0.000 0.429 188 R N 2.089 122.521 120.500 -0.114 0.000 2.297 188 R HA 0.389 4.730 4.340 0.001 0.000 0.308 188 R C 1.003 177.249 176.300 -0.090 0.000 1.029 188 R CA -0.019 56.028 56.100 -0.089 0.000 0.929 188 R CB 1.689 31.958 30.300 -0.051 0.000 1.046 188 R HN 0.752 nan 8.270 nan 0.000 0.461 189 A N 3.410 126.179 122.820 -0.086 0.000 1.859 189 A HA -0.282 4.038 4.320 0.001 0.000 0.217 189 A C 1.584 179.148 177.584 -0.033 0.000 1.198 189 A CA 2.136 54.133 52.037 -0.066 0.000 0.629 189 A CB -0.504 18.464 19.000 -0.054 0.000 0.830 189 A HN 0.926 nan 8.150 nan 0.000 0.446 190 D N 0.462 120.849 120.400 -0.022 0.000 2.149 190 D HA -0.213 4.428 4.640 0.001 0.000 0.194 190 D C 1.656 177.958 176.300 0.003 0.000 1.001 190 D CA 1.658 55.655 54.000 -0.005 0.000 0.849 190 D CB -0.708 40.091 40.800 -0.001 0.000 0.939 190 D HN 0.380 nan 8.370 nan 0.000 0.449 191 I N 0.287 120.856 120.570 -0.002 0.000 2.315 191 I HA -0.116 4.055 4.170 0.001 0.000 0.248 191 I C 2.611 178.737 176.117 0.016 0.000 1.117 191 I CA 0.472 61.779 61.300 0.012 0.000 1.404 191 I CB -0.801 37.204 38.000 0.009 0.000 1.071 191 I HN 0.111 nan 8.210 nan 0.000 0.419 192 L N 0.742 121.964 121.223 -0.003 0.000 2.093 192 L HA -0.226 4.115 4.340 0.001 0.000 0.208 192 L C 2.089 178.978 176.870 0.032 0.000 1.085 192 L CA 1.755 56.599 54.840 0.008 0.000 0.755 192 L CB -0.256 41.792 42.059 -0.018 0.000 0.904 192 L HN 0.141 nan 8.230 nan 0.000 0.435 193 D N -1.003 119.412 120.400 0.026 0.000 2.149 193 D HA -0.141 4.500 4.640 0.001 0.000 0.201 193 D C 1.202 177.526 176.300 0.040 0.000 0.972 193 D CA 0.577 54.598 54.000 0.036 0.000 0.835 193 D CB 0.149 40.965 40.800 0.025 0.000 0.966 193 D HN 0.434 nan 8.370 nan 0.000 0.476 200 K N 1.225 121.529 120.400 -0.160 0.000 2.074 200 K HA -0.224 4.097 4.320 0.001 0.000 0.209 200 K C 1.915 178.442 176.600 -0.122 0.000 1.048 200 K CA 1.946 58.114 56.287 -0.198 0.000 0.926 200 K CB -0.066 32.255 32.500 -0.298 0.000 0.713 200 K HN 0.437 nan 8.250 nan 0.000 0.444 201 H N -0.628 118.489 119.070 0.078 0.000 2.384 201 H HA 0.062 4.619 4.556 0.001 0.000 0.300 201 H C 2.048 177.544 175.328 0.281 0.000 1.057 201 H CA 1.029 57.206 56.048 0.214 0.000 1.370 201 H CB -0.285 29.568 29.762 0.152 0.000 1.417 201 H HN 0.298 nan 8.280 nan 0.000 0.527 202 A N 1.635 124.601 122.820 0.244 0.000 1.873 202 A HA -0.161 4.160 4.320 0.001 0.000 0.218 202 A C 2.625 180.360 177.584 0.251 0.000 1.193 202 A CA 1.534 53.707 52.037 0.226 0.000 0.629 202 A CB -1.025 17.995 19.000 0.033 0.000 0.826 202 A HN 0.297 nan 8.150 nan 0.000 0.447 203 L N -0.772 120.505 121.223 0.091 0.000 2.141 203 L HA -0.169 4.171 4.340 0.001 0.000 0.209 203 L C 2.092 179.020 176.870 0.096 0.000 1.094 203 L CA 1.255 56.143 54.840 0.081 0.000 0.763 203 L CB -0.834 41.191 42.059 -0.056 0.000 0.908 203 L HN 0.302 nan 8.230 nan 0.000 0.437 204 D N 0.165 120.643 120.400 0.130 0.000 2.104 204 D HA -0.236 4.404 4.640 0.001 0.000 0.194 204 D C 1.874 178.190 176.300 0.028 0.000 0.994 204 D CA 1.315 55.378 54.000 0.105 0.000 0.830 204 D CB -0.287 40.740 40.800 0.378 0.000 0.959 204 D HN 0.209 nan 8.370 nan 0.000 0.452 205 F N 1.401 121.301 119.950 -0.083 0.000 2.046 205 F HA -0.193 4.335 4.527 0.001 0.000 0.297 205 F C 2.241 178.035 175.800 -0.010 0.000 1.123 205 F CA 1.317 59.131 58.000 -0.310 0.000 1.199 205 F CB -0.492 38.272 39.000 -0.395 0.000 0.972 205 F HN -0.131 nan 8.300 nan 0.000 0.474 206 I N -0.097 120.526 120.570 0.088 0.000 2.151 206 I HA -0.412 3.759 4.170 0.001 0.000 0.243 206 I C 2.704 178.893 176.117 0.120 0.000 1.080 206 I CA 2.038 63.411 61.300 0.123 0.000 1.339 206 I CB -0.983 37.180 38.000 0.272 0.000 1.039 206 I HN 0.351 nan 8.210 nan 0.000 0.409 207 H N 0.379 119.421 119.070 -0.046 0.000 2.319 207 H HA -0.230 4.327 4.556 0.001 0.000 0.299 207 H C 2.364 177.632 175.328 -0.099 0.000 1.092 207 H CA 2.317 58.306 56.048 -0.098 0.000 1.302 207 H CB -0.089 29.544 29.762 -0.216 0.000 1.373 207 H HN 0.480 nan 8.280 nan 0.000 0.497 208 H N -1.257 117.757 119.070 -0.092 0.000 2.387 208 H HA -0.134 4.423 4.556 0.001 0.000 0.299 208 H C 2.099 177.354 175.328 -0.123 0.000 1.090 208 H CA 1.186 57.136 56.048 -0.165 0.000 1.332 208 H CB -0.166 29.550 29.762 -0.076 0.000 1.386 208 H HN 0.311 nan 8.280 nan 0.000 0.516 209 F N 1.883 121.751 119.950 -0.136 0.000 2.102 209 F HA -0.227 4.301 4.527 0.001 0.000 0.298 209 F C 1.937 177.703 175.800 -0.056 0.000 1.105 209 F CA 1.236 59.197 58.000 -0.066 0.000 1.239 209 F CB -0.207 38.677 39.000 -0.194 0.000 0.991 209 F HN 0.029 nan 8.300 nan 0.000 0.474 210 N N 0.810 119.509 118.700 -0.001 0.000 2.223 210 N HA -0.172 4.569 4.740 0.001 0.000 0.185 210 N C 1.478 176.837 175.510 -0.252 0.000 1.016 210 N CA 1.556 54.539 53.050 -0.111 0.000 0.863 210 N CB -0.470 38.058 38.487 0.069 0.000 0.983 210 N HN 0.523 nan 8.380 nan 0.000 0.429 211 E N -0.445 119.605 120.200 -0.250 0.000 2.516 211 E HA 0.081 4.431 4.350 0.001 0.000 0.199 211 E C 0.624 177.083 176.600 -0.235 0.000 1.069 211 E CA 0.274 56.527 56.400 -0.245 0.000 0.876 211 E CB -0.064 29.488 29.700 -0.246 0.000 0.843 211 E HN 0.404 nan 8.360 nan 0.000 0.530 212 G N 2.338 110.963 108.800 -0.292 0.000 2.137 212 G HA2 -0.303 3.657 3.960 0.001 0.000 0.237 212 G HA3 -0.303 3.657 3.960 0.001 0.000 0.237 212 G C 0.169 174.911 174.900 -0.264 0.000 1.002 212 G CA 0.019 44.939 45.100 -0.299 0.000 0.702 212 G HN 0.160 nan 8.290 nan 0.000 0.515 213 K N 0.383 120.617 120.400 -0.277 0.000 2.382 213 K HA 0.299 4.619 4.320 0.001 0.000 0.275 213 K C 0.539 176.869 176.600 -0.450 0.000 1.009 213 K CA -0.210 55.853 56.287 -0.373 0.000 0.970 213 K CB 0.440 32.656 32.500 -0.473 0.000 0.934 213 K HN 0.273 nan 8.250 nan 0.000 0.479 214 E N 2.643 122.598 120.200 -0.409 0.000 2.354 214 E HA 0.172 4.522 4.350 0.001 0.000 0.269 214 E C -1.444 174.861 176.600 -0.491 0.000 1.036 214 E CA 0.031 56.260 56.400 -0.285 0.000 0.876 214 E CB 0.389 29.993 29.700 -0.160 0.000 1.009 214 E HN 0.303 nan 8.360 nan 0.000 0.416 215 F N 5.403 125.397 119.950 0.073 0.000 2.507 215 F HA 0.376 4.904 4.527 0.001 0.000 0.328 215 F C -1.887 173.950 175.800 0.062 0.000 1.136 215 F CA -2.153 55.907 58.000 0.099 0.000 0.930 215 F CB 1.744 40.849 39.000 0.175 0.000 1.166 215 F HN 0.377 nan 8.300 nan 0.000 0.436 216 P HA 0.164 nan 4.420 nan 0.000 0.272 216 P C -2.645 174.700 177.300 0.076 0.000 1.240 216 P CA -1.393 61.767 63.100 0.099 0.000 0.791 216 P CB -0.053 31.682 31.700 0.058 0.000 0.978 217 P HA -0.026 nan 4.420 nan 0.000 0.267 217 P C -0.204 177.053 177.300 -0.070 0.000 1.201 217 P CA 0.434 63.529 63.100 -0.009 0.000 0.775 217 P CB 0.072 31.767 31.700 -0.009 0.000 0.854 218 C N 0.053 119.276 119.300 -0.128 0.000 3.332 218 C HA 0.933 5.394 4.460 0.001 0.000 0.329 218 C C -1.303 173.575 174.990 -0.188 0.000 1.434 218 C CA -0.800 58.064 59.018 -0.257 0.000 1.314 218 C CB 1.147 28.541 27.740 -0.575 0.000 1.664 218 C HN 0.680 nan 8.230 nan 0.000 0.457 219 A N 1.054 123.766 122.820 -0.180 0.000 2.449 219 A HA 0.915 5.236 4.320 0.001 0.000 0.302 219 A C -0.783 176.787 177.584 -0.024 0.000 1.048 219 A CA -0.470 51.517 52.037 -0.083 0.000 0.708 219 A CB 1.050 20.017 19.000 -0.056 0.000 1.274 219 A HN 1.950 nan 8.150 nan 0.000 0.410 220 I N -1.703 118.857 120.570 -0.018 0.000 2.785 220 I HA 0.680 4.851 4.170 0.001 0.000 0.302 220 I C -0.417 175.668 176.117 -0.054 0.000 1.069 220 I CA -0.727 60.575 61.300 0.003 0.000 1.045 220 I CB 2.109 40.133 38.000 0.040 0.000 1.236 220 I HN 0.602 nan 8.210 nan 0.000 0.429 221 E N 2.861 123.007 120.200 -0.091 0.000 2.283 221 E HA 0.534 4.884 4.350 0.001 0.000 0.278 221 E C -0.804 175.668 176.600 -0.214 0.000 1.027 221 E CA -0.643 55.645 56.400 -0.186 0.000 0.843 221 E CB 2.220 31.780 29.700 -0.232 0.000 1.062 221 E HN 0.567 nan 8.360 nan 0.000 0.401 222 V N 0.625 120.369 119.914 -0.285 0.000 3.102 222 V HA 0.557 4.678 4.120 0.001 0.000 0.312 222 V C -1.494 174.366 176.094 -0.390 0.000 1.135 222 V CA -0.891 61.289 62.300 -0.200 0.000 1.022 222 V CB 1.321 33.130 31.823 -0.023 0.000 1.056 222 V HN 0.557 nan 8.190 nan 0.000 0.436 223 Y N 1.140 121.539 120.300 0.164 0.000 2.326 223 Y HA 0.611 5.161 4.550 0.001 0.000 0.331 223 Y C 0.168 176.193 175.900 0.208 0.000 0.962 223 Y CA -0.514 57.731 58.100 0.242 0.000 1.167 223 Y CB 1.835 40.601 38.460 0.511 0.000 1.148 223 Y HN 0.737 nan 8.280 nan 0.000 0.463 224 K N 5.179 125.716 120.400 0.228 0.000 2.213 224 K HA 0.421 4.742 4.320 0.001 0.000 0.270 224 K C -0.482 176.226 176.600 0.179 0.000 1.002 224 K CA -0.674 55.675 56.287 0.102 0.000 0.868 224 K CB 1.088 33.621 32.500 0.056 0.000 1.093 224 K HN 0.882 nan 8.250 nan 0.000 0.454 225 I N 6.587 127.250 120.570 0.155 0.000 2.683 225 I HA -0.073 4.098 4.170 0.001 0.000 0.286 225 I C 0.920 177.126 176.117 0.148 0.000 1.175 225 I CA 0.275 61.714 61.300 0.231 0.000 1.429 225 I CB 0.524 38.695 38.000 0.286 0.000 1.371 225 I HN 0.825 nan 8.210 nan 0.000 0.569 226 I N 3.682 124.335 120.570 0.139 0.000 4.139 226 I HA 0.451 4.622 4.170 0.001 0.000 0.320 226 I C 0.256 176.408 176.117 0.059 0.000 1.290 226 I CA 0.026 61.382 61.300 0.093 0.000 1.253 226 I CB 0.263 38.319 38.000 0.093 0.000 1.122 226 I HN 0.620 nan 8.210 nan 0.000 0.421 227 E N 1.737 121.965 120.200 0.045 0.000 2.388 227 E HA 0.314 4.665 4.350 0.001 0.000 0.289 227 E C -1.387 175.175 176.600 -0.063 0.000 0.944 227 E CA -0.699 55.694 56.400 -0.012 0.000 0.792 227 E CB 1.714 31.395 29.700 -0.030 0.000 1.239 227 E HN 0.142 nan 8.360 nan 0.000 0.412 228 K N 2.204 122.552 120.400 -0.086 0.000 2.312 228 K HA 0.308 4.628 4.320 0.001 0.000 0.287 228 K C -0.602 175.857 176.600 -0.235 0.000 1.062 228 K CA -0.376 55.819 56.287 -0.154 0.000 0.934 228 K CB 1.344 33.768 32.500 -0.127 0.000 1.027 228 K HN 0.152 nan 8.250 nan 0.000 0.478 229 V N 3.312 122.971 119.914 -0.425 0.000 2.394 229 V HA 0.110 4.231 4.120 0.001 0.000 0.282 229 V C 0.060 175.945 176.094 -0.348 0.000 1.031 229 V CA -0.682 61.341 62.300 -0.461 0.000 0.881 229 V CB 1.366 32.634 31.823 -0.925 0.000 0.982 229 V HN 0.711 nan 8.190 nan 0.000 0.451 230 D N 1.882 122.159 120.400 -0.204 0.000 2.332 230 D HA 0.358 4.999 4.640 0.001 0.000 0.252 230 D C -0.658 175.494 176.300 -0.247 0.000 1.050 230 D CA -0.317 53.566 54.000 -0.196 0.000 0.970 230 D CB 1.047 41.785 40.800 -0.104 0.000 1.141 230 D HN 0.391 nan 8.370 nan 0.000 0.485 231 Y N 0.752 120.924 120.300 -0.214 0.000 2.411 231 Y HA 0.209 4.760 4.550 0.001 0.000 0.333 231 Y C -1.407 174.262 175.900 -0.386 0.000 1.186 231 Y CA -1.501 56.334 58.100 -0.442 0.000 1.381 231 Y CB 0.003 38.272 38.460 -0.319 0.000 1.273 231 Y HN 0.167 nan 8.280 nan 0.000 0.546 232 P HA 0.011 nan 4.420 nan 0.000 0.261 232 P C -0.471 176.769 177.300 -0.100 0.000 1.183 232 P CA 0.409 63.395 63.100 -0.190 0.000 0.761 232 P CB 0.477 32.047 31.700 -0.216 0.000 0.785 233 R N 2.438 122.902 120.500 -0.060 0.000 2.758 233 R HA 0.413 4.754 4.340 0.001 0.000 0.265 233 R C 0.182 176.461 176.300 -0.035 0.000 1.016 233 R CA -0.725 55.350 56.100 -0.041 0.000 1.040 233 R CB 0.981 31.266 30.300 -0.026 0.000 1.152 233 R HN 0.467 nan 8.270 nan 0.000 0.503 234 D N -0.607 119.776 120.400 -0.029 0.000 2.564 234 D HA -0.018 4.623 4.640 0.001 0.000 0.273 234 D C 0.991 177.282 176.300 -0.016 0.000 1.192 234 D CA -0.574 53.413 54.000 -0.022 0.000 1.080 234 D CB 0.191 40.979 40.800 -0.021 0.000 1.160 234 D HN 0.505 nan 8.370 nan 0.000 0.607 235 E N 0.137 120.330 120.200 -0.012 0.000 2.209 235 E HA -0.253 4.098 4.350 0.001 0.000 0.196 235 E C 0.425 177.019 176.600 -0.009 0.000 0.993 235 E CA 1.067 57.462 56.400 -0.009 0.000 0.819 235 E CB -0.596 29.099 29.700 -0.007 0.000 0.745 235 E HN 0.491 nan 8.360 nan 0.000 0.477 236 N N 0.720 119.414 118.700 -0.011 0.000 2.398 236 N HA 0.046 4.787 4.740 0.001 0.000 0.188 236 N C 0.919 176.423 175.510 -0.011 0.000 1.122 236 N CA 0.782 53.826 53.050 -0.010 0.000 0.866 236 N CB 0.798 39.279 38.487 -0.010 0.000 0.970 236 N HN 0.454 nan 8.380 nan 0.000 0.462 237 G N 1.432 110.224 108.800 -0.013 0.000 2.141 237 G HA2 -0.260 3.700 3.960 0.001 0.000 0.242 237 G HA3 -0.260 3.700 3.960 0.001 0.000 0.242 237 G C -0.121 174.770 174.900 -0.016 0.000 0.982 237 G CA -0.062 45.031 45.100 -0.012 0.000 0.662 237 G HN 0.367 nan 8.290 nan 0.000 0.527 238 E N -0.156 120.030 120.200 -0.022 0.000 2.231 238 E HA 0.626 4.977 4.350 0.001 0.000 0.277 238 E C 1.142 177.711 176.600 -0.051 0.000 0.999 238 E CA -0.850 55.531 56.400 -0.031 0.000 0.827 238 E CB 0.550 30.233 29.700 -0.029 0.000 1.101 238 E HN 0.310 nan 8.360 nan 0.000 0.393 239 I N 2.944 123.466 120.570 -0.080 0.000 2.906 239 I HA -0.133 4.038 4.170 0.001 0.000 0.302 239 I C 0.819 176.869 176.117 -0.111 0.000 1.220 239 I CA 0.814 62.030 61.300 -0.140 0.000 1.441 239 I CB 0.587 38.408 38.000 -0.298 0.000 1.336 239 I HN 0.656 nan 8.210 nan 0.000 0.565 240 A N 5.127 127.886 122.820 -0.101 0.000 2.390 240 A HA 0.742 5.063 4.320 0.001 0.000 0.225 240 A C 0.543 178.095 177.584 -0.052 0.000 1.232 240 A CA 0.583 52.581 52.037 -0.066 0.000 0.964 240 A CB 0.416 19.384 19.000 -0.053 0.000 1.064 240 A HN 0.787 nan 8.150 nan 0.000 0.525 241 A N -0.371 122.406 122.820 -0.071 0.000 2.609 241 A HA 0.746 5.067 4.320 0.001 0.000 0.291 241 A C -0.998 176.613 177.584 0.045 0.000 1.096 241 A CA -0.274 51.761 52.037 -0.004 0.000 0.684 241 A CB 0.605 19.615 19.000 0.017 0.000 1.282 241 A HN 0.982 nan 8.150 nan 0.000 0.412 242 I N -1.712 118.967 120.570 0.182 0.000 3.145 242 I HA 0.675 4.845 4.170 0.001 0.000 0.313 242 I C -0.515 175.891 176.117 0.483 0.000 1.122 242 I CA -1.209 60.270 61.300 0.298 0.000 0.987 242 I CB 1.143 39.227 38.000 0.141 0.000 1.236 242 I HN 0.424 nan 8.210 nan 0.000 0.453 243 I N 3.241 124.113 120.570 0.503 0.000 2.741 243 I HA -0.044 4.127 4.170 0.001 0.000 0.288 243 I C 0.829 177.074 176.117 0.214 0.000 1.192 243 I CA 0.693 62.212 61.300 0.365 0.000 1.426 243 I CB -0.903 37.236 38.000 0.231 0.000 1.367 243 I HN 0.690 nan 8.210 nan 0.000 0.563 244 H N 10.056 129.167 119.070 0.069 0.000 2.972 244 H HA 0.021 4.578 4.556 0.001 0.000 0.343 244 H C -1.445 173.879 175.328 -0.006 0.000 1.054 244 H CA -0.897 55.165 56.048 0.023 0.000 1.412 244 H CB 1.305 31.045 29.762 -0.037 0.000 1.385 244 H HN 0.333 nan 8.280 nan 0.000 0.600 245 P HA -0.168 nan 4.420 nan 0.000 0.216 245 P C 0.877 178.239 177.300 0.102 0.000 1.150 245 P CA 1.529 64.605 63.100 -0.038 0.000 0.843 245 P CB 0.338 31.966 31.700 -0.120 0.000 0.787 246 N N -0.890 118.005 118.700 0.324 0.000 2.289 246 N HA -0.124 4.617 4.740 0.001 0.000 0.184 246 N C 1.538 177.052 175.510 0.007 0.000 1.016 246 N CA 0.604 53.736 53.050 0.136 0.000 0.872 246 N CB -0.693 37.832 38.487 0.063 0.000 0.973 246 N HN 0.095 nan 8.380 nan 0.000 0.433 247 L N 0.344 121.563 121.223 -0.007 0.000 2.249 247 L HA 0.172 4.513 4.340 0.001 0.000 0.207 247 L C 0.310 177.102 176.870 -0.129 0.000 1.090 247 L CA 0.671 55.422 54.840 -0.148 0.000 0.802 247 L CB -0.585 41.317 42.059 -0.261 0.000 0.947 247 L HN 0.013 nan 8.230 nan 0.000 0.453 248 Q N 1.216 120.985 119.800 -0.052 0.000 2.304 248 Q HA -0.035 4.306 4.340 0.001 0.000 0.315 248 Q C 0.107 176.075 176.000 -0.053 0.000 1.075 248 Q CA 1.299 57.079 55.803 -0.038 0.000 0.988 248 Q CB -0.132 28.607 28.738 0.001 0.000 1.146 248 Q HN 0.473 nan 8.270 nan 0.000 0.383 249 D N 2.584 122.944 120.400 -0.066 0.000 3.079 249 D HA -0.172 4.469 4.640 0.001 0.000 0.214 249 D C -0.492 175.755 176.300 -0.088 0.000 1.145 249 D CA 0.905 54.866 54.000 -0.065 0.000 0.958 249 D CB -0.591 40.191 40.800 -0.031 0.000 1.117 249 D HN 0.639 nan 8.370 nan 0.000 0.416 250 Q N 0.691 120.413 119.800 -0.130 0.000 2.237 250 Q HA 0.167 4.508 4.340 0.001 0.000 0.252 250 Q C -0.557 175.313 176.000 -0.218 0.000 0.877 250 Q CA -0.040 55.680 55.803 -0.138 0.000 1.011 250 Q CB -0.102 28.553 28.738 -0.137 0.000 1.118 250 Q HN 0.416 nan 8.270 nan 0.000 0.458 251 D N -0.329 119.895 120.400 -0.293 0.000 2.548 251 D HA -0.108 4.532 4.640 0.001 0.000 0.231 251 D C 0.185 176.193 176.300 -0.487 0.000 1.142 251 D CA 0.714 54.390 54.000 -0.540 0.000 0.866 251 D CB 0.211 40.575 40.800 -0.726 0.000 1.190 251 D HN 0.235 nan 8.370 nan 0.000 0.469 252 W N -1.224 119.803 121.300 -0.455 0.000 1.001 252 W HA -0.307 4.354 4.660 0.001 0.000 0.224 252 W C 0.481 176.887 176.519 -0.188 0.000 0.939 252 W CA 0.460 57.460 57.345 -0.576 0.000 0.362 252 W CB -1.290 27.536 29.460 -1.057 0.000 1.937 252 W HN 0.245 nan 8.180 nan 0.000 1.284 253 K N 2.663 123.087 120.400 0.040 0.000 2.237 253 K HA 0.225 4.546 4.320 0.001 0.000 0.270 253 K C -1.912 174.667 176.600 -0.035 0.000 1.015 253 K CA -1.563 54.768 56.287 0.073 0.000 0.949 253 K CB 0.176 32.681 32.500 0.009 0.000 0.976 253 K HN -0.298 nan 8.250 nan 0.000 0.472 254 P HA 0.047 nan 4.420 nan 0.000 0.271 254 P C -1.067 175.871 177.300 -0.603 0.000 1.216 254 P CA -0.312 62.460 63.100 -0.548 0.000 0.776 254 P CB 0.594 32.035 31.700 -0.431 0.000 0.881 255 L N 4.446 125.247 121.223 -0.703 0.000 2.349 255 L HA 0.402 4.743 4.340 0.001 0.000 0.278 255 L C -0.165 176.360 176.870 -0.575 0.000 0.996 255 L CA -0.467 54.045 54.840 -0.547 0.000 0.825 255 L CB 0.791 42.615 42.059 -0.391 0.000 1.243 255 L HN 0.387 nan 8.230 nan 0.000 0.412 256 H N 4.653 123.630 119.070 -0.155 0.000 2.502 256 H HA 0.335 4.892 4.556 0.001 0.000 0.338 256 H C -1.978 173.295 175.328 -0.091 0.000 1.155 256 H CA -1.917 54.063 56.048 -0.112 0.000 1.237 256 H CB 1.052 30.761 29.762 -0.088 0.000 1.534 256 H HN 0.413 nan 8.280 nan 0.000 0.523 257 P HA -0.228 nan 4.420 nan 0.000 0.220 257 P C 1.623 178.924 177.300 0.003 0.000 1.155 257 P CA 2.218 65.330 63.100 0.019 0.000 0.880 257 P CB -0.125 31.591 31.700 0.026 0.000 0.790 258 G N -0.855 107.950 108.800 0.009 0.000 2.442 258 G HA2 -0.167 3.794 3.960 0.001 0.000 0.219 258 G HA3 -0.167 3.794 3.960 0.001 0.000 0.219 258 G C 0.360 175.234 174.900 -0.044 0.000 1.141 258 G CA 0.449 45.540 45.100 -0.015 0.000 0.763 258 G HN 0.234 nan 8.290 nan 0.000 0.554 259 D N 1.766 122.135 120.400 -0.052 0.000 2.443 259 D HA 0.218 4.859 4.640 0.001 0.000 0.239 259 D C -1.636 174.551 176.300 -0.188 0.000 1.136 259 D CA -1.191 52.742 54.000 -0.111 0.000 0.879 259 D CB 0.803 41.539 40.800 -0.108 0.000 1.195 259 D HN 0.123 nan 8.370 nan 0.000 0.443 263 L N 1.986 123.430 121.223 0.368 0.000 2.365 263 L HA 0.847 5.187 4.340 0.001 0.000 0.273 263 L C -0.077 176.880 176.870 0.145 0.000 1.000 263 L CA -0.169 54.790 54.840 0.200 0.000 0.819 263 L CB 1.923 43.985 42.059 0.006 0.000 1.284 263 L HN 0.758 nan 8.230 nan 0.000 0.418 264 T N 1.417 116.035 114.554 0.107 0.000 2.918 264 T HA 0.380 4.731 4.350 0.001 0.000 0.283 264 T C 1.475 176.196 174.700 0.034 0.000 1.001 264 T CA -0.646 61.491 62.100 0.062 0.000 1.041 264 T CB 0.790 69.689 68.868 0.052 0.000 1.028 264 T HN 0.542 nan 8.240 nan 0.000 0.511 265 L N 0.489 121.723 121.223 0.018 0.000 2.079 265 L HA -0.023 4.318 4.340 0.001 0.000 0.210 265 L C 1.966 178.841 176.870 0.009 0.000 1.081 265 L CA 1.321 56.165 54.840 0.007 0.000 0.752 265 L CB -0.832 41.226 42.059 -0.001 0.000 0.896 265 L HN 0.583 nan 8.230 nan 0.000 0.433 266 D N 0.190 120.598 120.400 0.013 0.000 2.392 266 D HA 0.064 4.705 4.640 0.001 0.000 0.228 266 D C 1.730 178.042 176.300 0.020 0.000 1.003 266 D CA 1.130 55.138 54.000 0.014 0.000 0.917 266 D CB 0.039 40.848 40.800 0.015 0.000 0.890 266 D HN 0.438 nan 8.370 nan 0.000 0.532 267 G N 0.784 109.598 108.800 0.025 0.000 2.157 267 G HA2 -0.305 3.656 3.960 0.001 0.000 0.239 267 G HA3 -0.305 3.656 3.960 0.001 0.000 0.239 267 G C 0.317 175.247 174.900 0.050 0.000 0.982 267 G CA 0.270 45.388 45.100 0.029 0.000 0.650 267 G HN 0.521 nan 8.290 nan 0.000 0.527 268 K N 0.316 120.753 120.400 0.061 0.000 2.144 268 K HA 0.664 4.985 4.320 0.001 0.000 0.270 268 K C -0.262 176.412 176.600 0.123 0.000 1.005 268 K CA -0.284 56.050 56.287 0.079 0.000 0.932 268 K CB 1.204 33.742 32.500 0.064 0.000 1.021 268 K HN -0.036 nan 8.250 nan 0.000 0.462 269 T N 3.586 118.219 114.554 0.132 0.000 2.806 269 T HA 0.325 4.676 4.350 0.001 0.000 0.290 269 T C -0.101 174.677 174.700 0.129 0.000 0.966 269 T CA -0.561 61.641 62.100 0.171 0.000 1.060 269 T CB 0.122 69.065 68.868 0.125 0.000 0.927 269 T HN 0.456 nan 8.240 nan 0.000 0.485 270 I N 7.386 128.062 120.570 0.176 0.000 2.307 270 I HA 0.297 4.468 4.170 0.001 0.000 0.289 270 I C -1.829 174.329 176.117 0.069 0.000 1.021 270 I CA -2.218 59.181 61.300 0.165 0.000 1.224 270 I CB 1.224 39.407 38.000 0.305 0.000 1.376 270 I HN 0.372 nan 8.210 nan 0.000 0.470 271 P HA 0.101 nan 4.420 nan 0.000 0.278 271 P C 0.542 177.823 177.300 -0.031 0.000 1.258 271 P CA -0.606 62.471 63.100 -0.039 0.000 0.811 271 P CB 1.640 33.325 31.700 -0.024 0.000 1.063 272 L N 1.869 123.054 121.223 -0.063 0.000 1.955 272 L HA 0.051 4.392 4.340 0.001 0.000 0.213 272 L C 1.289 178.160 176.870 0.003 0.000 1.072 272 L CA 2.918 57.734 54.840 -0.040 0.000 0.755 272 L CB -1.743 40.278 42.059 -0.064 0.000 0.888 272 L HN 0.862 nan 8.230 nan 0.000 0.432 273 G N -1.766 107.035 108.800 0.003 0.000 2.697 273 G HA2 0.251 4.212 3.960 0.001 0.000 0.240 273 G HA3 0.251 4.212 3.960 0.001 0.000 0.240 273 G C 0.705 175.616 174.900 0.018 0.000 1.346 273 G CA 0.109 45.218 45.100 0.015 0.000 0.887 273 G HN 1.827 nan 8.290 nan 0.000 0.569 274 G N -1.187 107.626 108.800 0.021 0.000 2.750 274 G HA2 0.375 4.335 3.960 0.001 0.000 0.228 274 G HA3 0.375 4.335 3.960 0.001 0.000 0.228 274 G C 0.002 174.915 174.900 0.021 0.000 1.367 274 G CA 0.954 46.068 45.100 0.022 0.000 0.871 274 G HN 2.772 nan 8.290 nan 0.000 0.560 275 D N -1.617 118.798 120.400 0.024 0.000 3.100 275 D HA 0.457 5.098 4.640 0.001 0.000 0.350 275 D C 0.318 176.638 176.300 0.033 0.000 1.310 275 D CA 0.514 54.529 54.000 0.026 0.000 0.741 275 D CB -0.528 40.285 40.800 0.022 0.000 1.248 275 D HN 1.636 nan 8.370 nan 0.000 0.527 276 C N -2.123 117.198 119.300 0.035 0.000 3.321 276 C HA 0.814 5.274 4.460 0.001 0.000 0.329 276 C C 0.092 175.097 174.990 0.024 0.000 1.394 276 C CA -0.649 58.396 59.018 0.044 0.000 1.291 276 C CB 1.188 28.960 27.740 0.053 0.000 1.606 276 C HN 0.181 nan 8.230 nan 0.000 0.463 277 T N 1.634 116.201 114.554 0.021 0.000 2.918 277 T HA 0.540 4.891 4.350 0.001 0.000 0.302 277 T C 0.300 174.904 174.700 -0.161 0.000 1.045 277 T CA 0.361 62.394 62.100 -0.112 0.000 1.114 277 T CB 0.771 69.575 68.868 -0.106 0.000 0.965 277 T HN 1.779 nan 8.240 nan 0.000 0.540 278 V N 0.711 120.422 119.914 -0.338 0.000 3.181 278 V HA 0.709 4.830 4.120 0.001 0.000 0.308 278 V C -2.082 173.733 176.094 -0.464 0.000 1.214 278 V CA -1.250 60.929 62.300 -0.202 0.000 1.053 278 V CB 1.865 33.689 31.823 0.001 0.000 1.069 278 V HN 0.751 nan 8.190 nan 0.000 0.441 279 Y N 2.382 122.716 120.300 0.056 0.000 2.555 279 Y HA 0.598 5.149 4.550 0.002 0.000 0.326 279 Y C -2.485 173.369 175.900 -0.075 0.000 0.984 279 Y CA -2.634 55.469 58.100 0.006 0.000 1.298 279 Y CB 1.641 40.200 38.460 0.164 0.000 1.094 279 Y HN 0.490 nan 8.280 nan 0.000 0.500 280 P HA 0.071 nan 4.420 nan 0.000 0.265 280 P C -0.423 176.673 177.300 -0.341 0.000 1.193 280 P CA 0.369 63.359 63.100 -0.183 0.000 0.765 280 P CB 1.817 33.174 31.700 -0.573 0.000 0.823 281 V N 4.209 123.952 119.914 -0.284 0.000 3.007 281 V HA 0.351 4.472 4.120 0.001 0.000 0.311 281 V C 0.005 175.907 176.094 -0.320 0.000 1.120 281 V CA -0.540 61.328 62.300 -0.720 0.000 0.980 281 V CB 1.267 32.476 31.823 -1.024 0.000 1.033 281 V HN 0.394 nan 8.190 nan 0.000 0.429 282 F N 0.863 120.576 119.950 -0.394 0.000 3.091 282 F HA -0.170 4.358 4.527 0.001 0.000 0.288 282 F C 0.476 176.238 175.800 -0.064 0.000 0.907 282 F CA 0.278 58.170 58.000 -0.180 0.000 1.028 282 F CB -1.642 37.361 39.000 0.004 0.000 1.022 282 F HN 0.200 nan 8.300 nan 0.000 0.665 283 V N 1.694 121.615 119.914 0.012 0.000 2.425 283 V HA 0.114 4.234 4.120 0.001 0.000 0.276 283 V C 1.231 177.364 176.094 0.066 0.000 1.017 283 V CA 0.495 62.806 62.300 0.018 0.000 1.062 283 V CB 0.640 32.368 31.823 -0.157 0.000 0.997 283 V HN 0.635 nan 8.190 nan 0.000 0.476 284 N N 2.567 121.351 118.700 0.141 0.000 2.771 284 N HA -0.165 4.576 4.740 0.001 0.000 0.249 284 N C -0.129 175.498 175.510 0.194 0.000 1.069 284 N CA 0.972 54.148 53.050 0.210 0.000 0.688 284 N CB -0.580 38.029 38.487 0.204 0.000 0.928 284 N HN 0.977 nan 8.380 nan 0.000 0.551 285 E N -0.012 120.250 120.200 0.104 0.000 2.259 285 E HA 0.681 5.031 4.350 0.001 0.000 0.281 285 E C 1.184 177.803 176.600 0.032 0.000 1.027 285 E CA 0.182 56.529 56.400 -0.089 0.000 0.838 285 E CB 0.832 30.197 29.700 -0.557 0.000 1.066 285 E HN 0.253 nan 8.360 nan 0.000 0.401 286 A N 4.883 127.699 122.820 -0.007 0.000 1.883 286 A HA -0.180 4.141 4.320 0.001 0.000 0.217 286 A C 2.113 179.736 177.584 0.065 0.000 1.186 286 A CA 2.159 54.202 52.037 0.011 0.000 0.624 286 A CB -1.190 17.756 19.000 -0.090 0.000 0.822 286 A HN 0.827 nan 8.150 nan 0.000 0.444 287 A N -1.752 121.022 122.820 -0.076 0.000 2.070 287 A HA -0.033 4.288 4.320 0.001 0.000 0.220 287 A C 1.667 179.447 177.584 0.328 0.000 1.159 287 A CA 1.334 53.386 52.037 0.025 0.000 0.656 287 A CB -0.611 18.337 19.000 -0.087 0.000 0.800 287 A HN 0.606 nan 8.150 nan 0.000 0.453 288 Y N -2.327 118.035 120.300 0.104 0.000 2.466 288 Y HA 0.175 4.725 4.550 0.001 0.000 0.272 288 Y C 1.506 177.486 175.900 0.134 0.000 1.169 288 Y CA -1.115 57.026 58.100 0.067 0.000 1.285 288 Y CB -1.244 37.199 38.460 -0.029 0.000 1.078 288 Y HN 0.380 nan 8.280 nan 0.000 0.523 289 Y N 0.992 121.416 120.300 0.207 0.000 2.084 289 Y HA -0.236 4.314 4.550 0.001 0.000 0.279 289 Y C 2.599 178.574 175.900 0.125 0.000 1.119 289 Y CA 1.870 60.075 58.100 0.175 0.000 1.101 289 Y CB -0.790 37.722 38.460 0.086 0.000 0.989 289 Y HN 0.170 nan 8.280 nan 0.000 0.484 290 E N 0.834 121.195 120.200 0.268 0.000 2.068 290 E HA -0.309 4.042 4.350 0.001 0.000 0.207 290 E C 1.597 178.271 176.600 0.123 0.000 1.032 290 E CA 1.914 58.409 56.400 0.158 0.000 0.839 290 E CB -0.299 29.479 29.700 0.130 0.000 0.758 290 E HN 0.180 nan 8.360 nan 0.000 0.457 291 K N 1.150 121.628 120.400 0.130 0.000 2.914 291 K HA -0.078 4.243 4.320 0.001 0.000 0.246 291 K C -0.784 175.833 176.600 0.028 0.000 0.949 291 K CA 0.291 56.615 56.287 0.062 0.000 1.136 291 K CB -0.497 32.029 32.500 0.042 0.000 0.976 291 K HN 0.156 nan 8.250 nan 0.000 0.473 292 K N 1.214 121.648 120.400 0.057 0.000 4.444 292 K HA -0.239 4.082 4.320 0.001 0.000 0.281 292 K C -0.502 176.085 176.600 -0.022 0.000 0.817 292 K CA 1.036 57.344 56.287 0.035 0.000 0.793 292 K CB -1.148 31.356 32.500 0.008 0.000 1.784 292 K HN 0.526 nan 8.250 nan 0.000 0.424 293 E N -0.137 120.052 120.200 -0.018 0.000 2.343 293 E HA 0.429 4.780 4.350 0.001 0.000 0.288 293 E C -0.097 176.383 176.600 -0.201 0.000 0.907 293 E CA 0.033 56.368 56.400 -0.108 0.000 0.792 293 E CB 1.479 31.131 29.700 -0.080 0.000 1.275 293 E HN 0.218 nan 8.360 nan 0.000 0.402 294 A N 4.461 127.008 122.820 -0.456 0.000 1.911 294 A HA 0.363 4.684 4.320 0.001 0.000 0.212 294 A C 0.184 177.793 177.584 0.042 0.000 1.189 294 A CA 1.232 52.930 52.037 -0.565 0.000 0.639 294 A CB -0.176 18.392 19.000 -0.719 0.000 0.839 294 A HN 0.654 nan 8.150 nan 0.000 0.449 295 F N -4.510 115.377 119.950 -0.104 0.000 2.858 295 F HA 0.704 5.232 4.527 0.001 0.000 0.319 295 F C -0.712 175.098 175.800 0.015 0.000 1.166 295 F CA -1.291 56.700 58.000 -0.014 0.000 0.899 295 F CB 0.796 39.748 39.000 -0.081 0.000 1.332 295 F HN 0.113 nan 8.300 nan 0.000 0.461 296 A N 1.834 124.760 122.820 0.178 0.000 2.276 296 A HA 0.591 4.911 4.320 0.001 0.000 0.316 296 A C -0.631 177.074 177.584 0.203 0.000 1.229 296 A CA -0.842 51.247 52.037 0.087 0.000 0.851 296 A CB 0.699 19.832 19.000 0.222 0.000 1.165 296 A HN 0.726 nan 8.150 nan 0.000 0.513 297 K N 1.626 122.071 120.400 0.075 0.000 2.339 297 K HA 0.373 4.693 4.320 0.001 0.000 0.286 297 K C 0.086 176.812 176.600 0.211 0.000 1.050 297 K CA 0.280 56.680 56.287 0.189 0.000 0.956 297 K CB 0.540 33.093 32.500 0.088 0.000 0.990 297 K HN 0.850 nan 8.250 nan 0.000 0.475 298 T N -0.345 114.375 114.554 0.275 0.000 2.893 298 T HA 0.399 4.750 4.350 0.001 0.000 0.291 298 T C -0.113 174.826 174.700 0.398 0.000 1.028 298 T CA -0.958 61.346 62.100 0.340 0.000 0.995 298 T CB 1.584 70.715 68.868 0.439 0.000 1.051 298 T HN 0.474 nan 8.240 nan 0.000 0.470 299 T N 0.400 115.140 114.554 0.310 0.000 2.907 299 T HA 0.529 4.880 4.350 0.001 0.000 0.284 299 T C -0.234 174.562 174.700 0.161 0.000 1.004 299 T CA -1.015 61.254 62.100 0.282 0.000 1.063 299 T CB 1.177 70.146 68.868 0.169 0.000 0.992 299 T HN 0.803 nan 8.240 nan 0.000 0.483 300 K N 2.113 122.509 120.400 -0.008 0.000 2.248 300 K HA 0.591 4.912 4.320 0.001 0.000 0.281 300 K C -0.536 175.941 176.600 -0.205 0.000 1.054 300 K CA -0.811 55.259 56.287 -0.362 0.000 0.903 300 K CB 0.216 32.324 32.500 -0.654 0.000 1.077 300 K HN 0.716 nan 8.250 nan 0.000 0.474 301 L N -0.015 121.071 121.223 -0.227 0.000 2.341 301 L HA 0.656 4.997 4.340 0.001 0.000 0.254 301 L C -0.927 175.855 176.870 -0.146 0.000 1.040 301 L CA -0.920 53.841 54.840 -0.132 0.000 0.837 301 L CB 2.274 44.297 42.059 -0.061 0.000 1.425 301 L HN 0.290 nan 8.230 nan 0.000 0.414 302 T N 2.348 116.846 114.554 -0.093 0.000 2.771 302 T HA 0.607 4.958 4.350 0.001 0.000 0.281 302 T C -0.259 174.405 174.700 -0.059 0.000 0.982 302 T CA -0.289 61.764 62.100 -0.080 0.000 0.978 302 T CB 0.881 69.714 68.868 -0.059 0.000 0.930 302 T HN 0.380 nan 8.240 nan 0.000 0.447 303 L N 4.139 125.327 121.223 -0.059 0.000 2.309 303 L HA 0.513 4.854 4.340 0.001 0.000 0.282 303 L C 0.455 177.293 176.870 -0.053 0.000 1.036 303 L CA -0.930 53.880 54.840 -0.051 0.000 0.806 303 L CB 0.981 43.008 42.059 -0.053 0.000 1.220 303 L HN 0.519 nan 8.230 nan 0.000 0.429 304 N N 1.803 120.474 118.700 -0.048 0.000 2.399 304 N HA 0.627 5.368 4.740 0.001 0.000 0.295 304 N C -0.868 174.611 175.510 -0.053 0.000 1.048 304 N CA -0.384 52.636 53.050 -0.051 0.000 0.886 304 N CB 2.544 41.009 38.487 -0.037 0.000 1.185 304 N HN 0.628 nan 8.380 nan 0.000 0.487 305 A N 2.018 124.800 122.820 -0.063 0.000 2.330 305 A HA 0.395 4.716 4.320 0.001 0.000 0.327 305 A C 0.067 177.636 177.584 -0.025 0.000 1.155 305 A CA -0.790 51.215 52.037 -0.053 0.000 0.803 305 A CB 1.036 19.987 19.000 -0.081 0.000 1.208 305 A HN 0.513 nan 8.150 nan 0.000 0.477 306 K N 1.417 121.817 120.400 -0.000 0.000 2.276 306 K HA 0.278 4.599 4.320 0.001 0.000 0.259 306 K C 0.547 177.176 176.600 0.048 0.000 1.001 306 K CA 0.031 56.331 56.287 0.022 0.000 0.927 306 K CB 0.381 32.900 32.500 0.032 0.000 0.969 306 K HN 0.839 nan 8.250 nan 0.000 0.490 307 S N 1.135 116.873 115.700 0.064 0.000 2.558 307 S HA 0.198 4.668 4.470 0.001 0.000 0.288 307 S C 0.362 175.052 174.600 0.149 0.000 1.318 307 S CA -0.644 57.622 58.200 0.109 0.000 1.056 307 S CB -0.336 62.917 63.200 0.088 0.000 0.853 307 S HN 0.544 nan 8.310 nan 0.000 0.505 308 I N -0.951 119.763 120.570 0.240 0.000 2.785 308 I HA 0.825 4.995 4.170 0.001 0.000 0.302 308 I C -0.454 175.879 176.117 0.360 0.000 1.069 308 I CA -1.316 60.171 61.300 0.311 0.000 1.045 308 I CB 2.125 40.358 38.000 0.388 0.000 1.236 308 I HN 0.797 nan 8.210 nan 0.000 0.429 309 R N 4.105 124.777 120.500 0.286 0.000 2.536 309 R HA 0.394 4.735 4.340 0.001 0.000 0.269 309 R C -0.831 175.442 176.300 -0.045 0.000 1.113 309 R CA -0.516 55.648 56.100 0.107 0.000 0.948 309 R CB 1.772 32.081 30.300 0.016 0.000 1.237 309 R HN 1.105 nan 8.270 nan 0.000 0.441 310 C N 0.000 119.010 119.300 -0.483 0.000 2.653 310 C HA 0.000 4.461 4.460 0.001 0.000 0.325 310 C CA 0.000 58.596 59.018 -0.704 0.000 1.963 310 C CB 0.000 27.175 27.740 -0.941 0.000 2.134 310 C HN 0.000 nan 8.230 nan 0.000 0.568