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 3icq_1_C DATA FIRST_RESID 11 DATA SEQUENCE PTFKLVLVGD GGTGKTTFVK RHLTGEFEKK YIATIGVEVH PLSFYXXXXE DATA SEQUENCE IKFDVWDTAG LEKFGGLRDG YYINAQCAII MFDVTSRITY KNVPNWHRDL DATA SEQUENCE VRVCENIPIV LCGNKVDVKE RKVKAKTITF HRKKNLQYYD ISAKSNYNFE DATA SEQUENCE KPFLWLARKL AGNPQLE 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 11 P HA 0.000 nan 4.420 nan 0.000 0.216 11 P C 0.000 177.096 177.300 -0.340 0.000 1.155 11 P CA 0.000 62.957 63.100 -0.239 0.000 0.800 11 P CB 0.000 31.652 31.700 -0.080 0.000 0.726 12 T N 1.683 115.971 114.554 -0.444 0.000 2.794 12 T HA 0.734 5.084 4.350 0.000 0.000 0.280 12 T C -0.424 173.945 174.700 -0.552 0.000 0.987 12 T CA -0.289 61.606 62.100 -0.343 0.000 0.993 12 T CB 1.032 69.809 68.868 -0.151 0.000 0.939 12 T HN 0.019 nan 8.240 nan 0.000 0.449 13 F N 1.572 121.446 119.950 -0.127 0.000 2.520 13 F HA 0.491 5.018 4.527 0.000 0.000 0.322 13 F C 0.458 176.312 175.800 0.090 0.000 1.103 13 F CA -1.229 56.740 58.000 -0.051 0.000 0.926 13 F CB 1.857 40.776 39.000 -0.134 0.000 1.154 13 F HN 0.332 nan 8.300 nan 0.000 0.453 14 K N 4.187 124.753 120.400 0.276 0.000 2.312 14 K HA 0.512 4.832 4.320 0.000 0.000 0.287 14 K C -1.444 175.316 176.600 0.268 0.000 1.062 14 K CA -0.303 56.128 56.287 0.240 0.000 0.934 14 K CB 0.587 33.136 32.500 0.081 0.000 1.027 14 K HN 0.779 nan 8.250 nan 0.000 0.478 15 L N 6.221 127.651 121.223 0.344 0.000 2.349 15 L HA 0.414 4.754 4.340 0.000 0.000 0.278 15 L C -1.022 176.001 176.870 0.254 0.000 0.996 15 L CA -1.017 54.012 54.840 0.315 0.000 0.825 15 L CB 1.712 44.037 42.059 0.443 0.000 1.243 15 L HN 0.547 nan 8.230 nan 0.000 0.412 16 V N 3.531 123.531 119.914 0.143 0.000 2.347 16 V HA 0.458 4.578 4.120 0.000 0.000 0.280 16 V C -0.572 175.575 176.094 0.088 0.000 1.021 16 V CA -0.767 61.621 62.300 0.147 0.000 0.847 16 V CB 1.418 33.288 31.823 0.077 0.000 0.990 16 V HN 0.667 nan 8.190 nan 0.000 0.444 17 L N 7.638 128.938 121.223 0.129 0.000 2.261 17 L HA 0.787 5.127 4.340 0.000 0.000 0.289 17 L C -0.113 176.759 176.870 0.004 0.000 1.059 17 L CA 0.073 54.938 54.840 0.041 0.000 0.816 17 L CB 1.185 43.294 42.059 0.084 0.000 1.191 17 L HN 0.920 nan 8.230 nan 0.000 0.431 18 V N 3.244 123.096 119.914 -0.103 0.000 2.823 18 V HA 1.118 5.238 4.120 0.000 0.000 0.312 18 V C -0.307 175.439 176.094 -0.582 0.000 1.072 18 V CA 0.383 62.544 62.300 -0.231 0.000 0.937 18 V CB 1.475 33.279 31.823 -0.031 0.000 1.013 18 V HN 1.128 nan 8.190 nan 0.000 0.430 19 G N 1.877 110.017 108.800 -1.101 0.000 2.411 19 G HA2 0.305 4.265 3.960 0.000 0.000 0.295 19 G HA3 0.305 4.265 3.960 0.000 0.000 0.295 19 G C -1.289 172.977 174.900 -1.056 0.000 1.542 19 G CA -0.625 43.730 45.100 -1.242 0.000 0.814 19 G HN 0.935 nan 8.290 nan 0.000 0.557 20 D N -0.461 119.616 120.400 -0.538 0.000 2.461 20 D HA 0.209 4.849 4.640 0.000 0.000 0.231 20 D C 1.222 177.521 176.300 -0.001 0.000 1.208 20 D CA 1.527 55.573 54.000 0.076 0.000 0.879 20 D CB 0.675 41.599 40.800 0.207 0.000 1.220 20 D HN 0.612 nan 8.370 nan 0.000 0.480 21 G N -0.325 108.536 108.800 0.102 0.000 2.354 21 G HA2 0.393 4.353 3.960 0.000 0.000 0.266 21 G HA3 0.393 4.353 3.960 0.000 0.000 0.266 21 G C 0.855 175.730 174.900 -0.041 0.000 1.242 21 G CA 0.184 45.325 45.100 0.067 0.000 0.923 21 G HN 0.728 nan 8.290 nan 0.000 0.476 22 G N 1.609 110.320 108.800 -0.150 0.000 2.142 22 G HA2 -0.177 3.783 3.960 0.000 0.000 0.225 22 G HA3 -0.177 3.783 3.960 0.000 0.000 0.225 22 G C 0.915 175.679 174.900 -0.226 0.000 1.015 22 G CA 1.009 45.855 45.100 -0.423 0.000 0.716 22 G HN 1.675 nan 8.290 nan 0.000 0.508 23 T N -2.866 111.613 114.554 -0.125 0.000 3.040 23 T HA 0.476 4.826 4.350 0.000 0.000 0.250 23 T C 1.995 176.657 174.700 -0.064 0.000 1.058 23 T CA 1.315 63.366 62.100 -0.081 0.000 0.988 23 T CB 0.693 69.516 68.868 -0.075 0.000 0.993 23 T HN 2.152 nan 8.240 nan 0.000 0.519 24 G N 1.722 110.498 108.800 -0.040 0.000 2.131 24 G HA2 -0.232 3.728 3.960 0.000 0.000 0.201 24 G HA3 -0.232 3.728 3.960 0.000 0.000 0.201 24 G C 0.671 175.620 174.900 0.082 0.000 1.000 24 G CA 0.220 45.341 45.100 0.036 0.000 0.680 24 G HN 0.508 nan 8.290 nan 0.000 0.514 25 K N -0.425 120.004 120.400 0.049 0.000 2.026 25 K HA -0.079 4.241 4.320 0.000 0.000 0.208 25 K C 2.604 179.313 176.600 0.182 0.000 1.048 25 K CA 1.935 58.272 56.287 0.082 0.000 0.929 25 K CB -0.292 32.225 32.500 0.028 0.000 0.713 25 K HN 0.363 nan 8.250 nan 0.000 0.439 26 T N 0.784 115.430 114.554 0.155 0.000 2.737 26 T HA -0.122 4.228 4.350 0.000 0.000 0.265 26 T C 1.970 176.755 174.700 0.142 0.000 1.038 26 T CA 1.792 63.983 62.100 0.153 0.000 1.144 26 T CB -0.468 68.477 68.868 0.127 0.000 0.866 26 T HN 0.269 nan 8.240 nan 0.000 0.434 27 T N 2.100 116.732 114.554 0.130 0.000 2.624 27 T HA -0.152 4.198 4.350 0.000 0.000 0.268 27 T C 1.541 176.362 174.700 0.202 0.000 1.041 27 T CA 1.475 63.639 62.100 0.107 0.000 1.159 27 T CB -0.676 68.255 68.868 0.106 0.000 0.863 27 T HN 0.328 nan 8.240 nan 0.000 0.434 28 F N 1.914 121.945 119.950 0.136 0.000 2.091 28 F HA -0.185 4.342 4.527 0.000 0.000 0.299 28 F C 2.299 178.283 175.800 0.306 0.000 1.103 28 F CA 0.964 59.095 58.000 0.219 0.000 1.228 28 F CB -0.715 38.384 39.000 0.165 0.000 0.984 28 F HN -0.060 nan 8.300 nan 0.000 0.477 29 V N 0.552 120.629 119.914 0.271 0.000 2.287 29 V HA -0.334 3.786 4.120 0.000 0.000 0.248 29 V C 2.744 178.867 176.094 0.047 0.000 1.053 29 V CA 2.873 65.269 62.300 0.160 0.000 1.027 29 V CB -1.844 30.104 31.823 0.208 0.000 0.646 29 V HN 0.475 nan 8.190 nan 0.000 0.447 30 K N 0.410 120.818 120.400 0.015 0.000 1.991 30 K HA -0.271 4.049 4.320 0.000 0.000 0.212 30 K C 2.453 179.022 176.600 -0.051 0.000 1.049 30 K CA 2.901 59.157 56.287 -0.053 0.000 0.932 30 K CB -1.547 30.918 32.500 -0.057 0.000 0.717 30 K HN 0.555 nan 8.250 nan 0.000 0.441 31 R N 0.742 121.214 120.500 -0.047 0.000 2.133 31 R HA -0.238 4.102 4.340 0.000 0.000 0.247 31 R C 2.387 178.549 176.300 -0.229 0.000 1.151 31 R CA 2.600 58.614 56.100 -0.143 0.000 0.971 31 R CB -1.579 28.609 30.300 -0.187 0.000 0.866 31 R HN 0.925 nan 8.270 nan 0.000 0.447 32 H N -1.009 117.959 119.070 -0.171 0.000 2.415 32 H HA 0.337 4.893 4.556 0.000 0.000 0.297 32 H C 2.524 177.796 175.328 -0.092 0.000 1.048 32 H CA 1.719 57.697 56.048 -0.117 0.000 1.365 32 H CB 0.075 29.725 29.762 -0.187 0.000 1.421 32 H HN 0.397 nan 8.280 nan 0.000 0.533 33 L N -0.166 121.068 121.223 0.018 0.000 2.007 33 L HA -0.048 4.292 4.340 0.000 0.000 0.205 33 L C 2.558 179.405 176.870 -0.039 0.000 1.073 33 L CA 2.492 57.319 54.840 -0.023 0.000 0.744 33 L CB -1.644 40.367 42.059 -0.081 0.000 0.898 33 L HN 0.608 nan 8.230 nan 0.000 0.435 34 T N -5.449 109.069 114.554 -0.060 0.000 3.042 34 T HA 0.421 4.772 4.350 0.000 0.000 0.245 34 T C 1.665 176.328 174.700 -0.062 0.000 1.029 34 T CA 1.398 63.463 62.100 -0.057 0.000 1.120 34 T CB 0.424 69.253 68.868 -0.064 0.000 0.917 34 T HN 2.158 nan 8.240 nan 0.000 0.467 35 G N 0.340 109.091 108.800 -0.082 0.000 2.184 35 G HA2 0.105 4.065 3.960 0.000 0.000 0.206 35 G HA3 0.105 4.065 3.960 0.000 0.000 0.206 35 G C -0.034 174.821 174.900 -0.074 0.000 0.995 35 G CA 0.449 45.484 45.100 -0.108 0.000 0.651 35 G HN 1.092 nan 8.290 nan 0.000 0.511 36 E N -0.114 120.057 120.200 -0.048 0.000 2.216 36 E HA 0.694 5.044 4.350 0.000 0.000 0.279 36 E C -0.631 175.984 176.600 0.025 0.000 0.997 36 E CA -0.754 55.639 56.400 -0.013 0.000 0.817 36 E CB 1.415 31.095 29.700 -0.033 0.000 1.096 36 E HN 1.215 nan 8.360 nan 0.000 0.393 37 F N 2.519 122.428 119.950 -0.068 0.000 2.334 37 F HA 0.462 4.989 4.527 0.000 0.000 0.367 37 F C 0.209 175.997 175.800 -0.021 0.000 1.115 37 F CA -1.150 56.821 58.000 -0.048 0.000 1.116 37 F CB 1.372 40.339 39.000 -0.055 0.000 1.230 37 F HN 0.493 nan 8.300 nan 0.000 0.484 38 E N 4.894 124.707 120.200 -0.645 0.000 2.338 38 E HA 0.333 4.683 4.350 0.000 0.000 0.272 38 E C 0.472 176.567 176.600 -0.843 0.000 1.029 38 E CA 0.355 56.439 56.400 -0.526 0.000 0.872 38 E CB 1.390 30.920 29.700 -0.283 0.000 1.015 38 E HN 0.712 nan 8.360 nan 0.000 0.417 39 K N 2.325 122.460 120.400 -0.441 0.000 2.358 39 K HA 0.268 4.588 4.320 0.000 0.000 0.200 39 K C 0.743 177.290 176.600 -0.089 0.000 1.030 39 K CA 0.829 56.967 56.287 -0.250 0.000 1.097 39 K CB -0.375 32.119 32.500 -0.010 0.000 0.862 39 K HN 0.552 nan 8.250 nan 0.000 0.534 40 K N 0.719 121.066 120.400 -0.087 0.000 2.213 40 K HA 0.586 4.906 4.320 0.000 0.000 0.270 40 K C -0.825 175.801 176.600 0.044 0.000 1.002 40 K CA -0.822 55.459 56.287 -0.010 0.000 0.868 40 K CB 0.337 32.819 32.500 -0.030 0.000 1.093 40 K HN 0.448 nan 8.250 nan 0.000 0.454 41 Y N 2.669 122.950 120.300 -0.031 0.000 2.436 41 Y HA 0.522 5.072 4.550 0.000 0.000 0.343 41 Y C -0.464 175.442 175.900 0.010 0.000 1.008 41 Y CA -1.312 56.783 58.100 -0.009 0.000 1.241 41 Y CB 0.301 38.771 38.460 0.017 0.000 1.153 41 Y HN 0.509 nan 8.280 nan 0.000 0.521 42 I N 6.960 127.344 120.570 -0.309 0.000 2.493 42 I HA 0.375 4.545 4.170 0.000 0.000 0.279 42 I C -0.078 175.838 176.117 -0.334 0.000 1.045 42 I CA -0.964 60.102 61.300 -0.390 0.000 1.106 42 I CB 0.957 38.862 38.000 -0.158 0.000 1.216 42 I HN 0.827 nan 8.210 nan 0.000 0.459 43 A N 4.337 126.835 122.820 -0.537 0.000 2.584 43 A HA 0.148 4.468 4.320 0.000 0.000 0.239 43 A C 0.460 178.092 177.584 0.079 0.000 1.043 43 A CA 0.614 52.654 52.037 0.004 0.000 0.756 43 A CB -0.203 18.959 19.000 0.271 0.000 0.963 43 A HN 0.632 nan 8.150 nan 0.000 0.511 44 T N 3.415 118.071 114.554 0.169 0.000 2.761 44 T HA 0.393 4.743 4.350 0.000 0.000 0.296 44 T C 0.217 175.002 174.700 0.142 0.000 0.934 44 T CA 0.230 62.396 62.100 0.110 0.000 1.091 44 T CB 0.204 69.144 68.868 0.121 0.000 0.896 44 T HN 0.524 nan 8.240 nan 0.000 0.515 45 I N 3.001 123.600 120.570 0.047 0.000 2.385 45 I HA 0.521 4.691 4.170 0.000 0.000 0.294 45 I C 1.151 177.312 176.117 0.072 0.000 0.988 45 I CA 0.584 61.921 61.300 0.061 0.000 1.265 45 I CB 0.338 38.234 38.000 -0.174 0.000 1.388 45 I HN 0.824 nan 8.210 nan 0.000 0.480 46 G N 5.607 114.506 108.800 0.165 0.000 3.181 46 G HA2 -0.252 3.708 3.960 0.000 0.000 0.322 46 G HA3 -0.252 3.708 3.960 0.000 0.000 0.322 46 G C -0.189 174.714 174.900 0.006 0.000 1.246 46 G CA 0.329 45.530 45.100 0.168 0.000 0.989 46 G HN 0.912 nan 8.290 nan 0.000 0.607 47 V N 0.966 120.786 119.914 -0.157 0.000 3.023 47 V HA 0.551 4.671 4.120 0.000 0.000 0.294 47 V C -1.139 174.786 176.094 -0.281 0.000 1.324 47 V CA -0.654 61.447 62.300 -0.331 0.000 0.979 47 V CB 1.942 33.222 31.823 -0.904 0.000 1.093 47 V HN 0.795 nan 8.190 nan 0.000 0.434 48 E N 2.354 122.410 120.200 -0.241 0.000 2.244 48 E HA 0.786 5.136 4.350 0.000 0.000 0.266 48 E C -1.654 174.655 176.600 -0.485 0.000 0.914 48 E CA -0.800 55.413 56.400 -0.312 0.000 0.794 48 E CB 3.060 32.695 29.700 -0.109 0.000 1.210 48 E HN 0.366 nan 8.360 nan 0.000 0.414 49 V N 2.736 122.201 119.914 -0.748 0.000 2.524 49 V HA 0.272 4.392 4.120 0.000 0.000 0.297 49 V C -0.904 174.763 176.094 -0.711 0.000 1.035 49 V CA -0.851 61.039 62.300 -0.683 0.000 0.867 49 V CB 1.444 32.797 31.823 -0.784 0.000 1.004 49 V HN 0.615 nan 8.190 nan 0.000 0.426 50 H N 5.209 124.252 119.070 -0.045 0.000 2.609 50 H HA 0.376 4.932 4.556 0.000 0.000 0.344 50 H C -2.629 172.720 175.328 0.035 0.000 1.040 50 H CA -2.081 53.961 56.048 -0.009 0.000 1.216 50 H CB 2.820 32.583 29.762 0.002 0.000 1.529 50 H HN 0.374 nan 8.280 nan 0.000 0.519 51 P HA 0.008 nan 4.420 nan 0.000 0.256 51 P C 0.164 177.527 177.300 0.104 0.000 1.688 51 P CA -0.386 62.782 63.100 0.113 0.000 1.162 51 P CB -0.014 31.731 31.700 0.075 0.000 1.870 52 L N 2.257 123.544 121.223 0.107 0.000 2.467 52 L HA 0.358 4.698 4.340 0.000 0.000 0.270 52 L C 0.401 177.303 176.870 0.054 0.000 1.205 52 L CA 0.787 55.638 54.840 0.019 0.000 0.828 52 L CB 0.755 42.728 42.059 -0.143 0.000 1.101 52 L HN 0.257 nan 8.230 nan 0.000 0.479 53 S N 2.931 118.645 115.700 0.023 0.000 2.740 53 S HA 0.984 5.454 4.470 0.000 0.000 0.300 53 S C -0.878 173.759 174.600 0.061 0.000 1.147 53 S CA 0.149 58.389 58.200 0.066 0.000 0.871 53 S CB 0.894 64.129 63.200 0.058 0.000 1.173 53 S HN 1.183 nan 8.310 nan 0.000 0.510 54 F N 0.274 120.282 119.950 0.096 0.000 2.807 54 F HA 0.665 5.192 4.527 0.000 0.000 0.316 54 F C -1.286 174.596 175.800 0.136 0.000 1.162 54 F CA -0.892 57.173 58.000 0.109 0.000 0.910 54 F CB 0.125 39.177 39.000 0.086 0.000 1.314 54 F HN 1.035 nan 8.300 nan 0.000 0.454 61 I N 0.264 120.847 120.570 0.021 0.000 2.474 61 I HA 0.924 5.094 4.170 0.000 0.000 0.287 61 I C 0.698 176.775 176.117 -0.066 0.000 1.048 61 I CA -0.175 61.113 61.300 -0.021 0.000 1.383 61 I CB 0.319 38.292 38.000 -0.044 0.000 1.412 61 I HN 1.255 nan 8.210 nan 0.000 0.531 62 K N 4.867 125.204 120.400 -0.104 0.000 2.156 62 K HA 0.887 5.207 4.320 0.000 0.000 0.250 62 K C -1.101 175.395 176.600 -0.173 0.000 0.955 62 K CA -0.442 55.810 56.287 -0.057 0.000 0.855 62 K CB 1.245 33.742 32.500 -0.005 0.000 1.101 62 K HN 0.826 nan 8.250 nan 0.000 0.434 63 F N 1.550 121.570 119.950 0.116 0.000 2.460 63 F HA 0.246 4.773 4.527 0.000 0.000 0.341 63 F C 0.179 176.083 175.800 0.174 0.000 1.130 63 F CA -0.891 57.218 58.000 0.181 0.000 0.962 63 F CB 2.281 41.382 39.000 0.167 0.000 1.171 63 F HN 0.586 nan 8.300 nan 0.000 0.436 64 D N 3.975 124.595 120.400 0.367 0.000 2.453 64 D HA 0.160 4.800 4.640 0.000 0.000 0.223 64 D C -0.426 176.161 176.300 0.478 0.000 1.183 64 D CA 0.175 54.384 54.000 0.347 0.000 0.933 64 D CB 1.055 42.055 40.800 0.335 0.000 1.038 64 D HN 0.126 nan 8.370 nan 0.000 0.513 65 V N 3.861 124.008 119.914 0.387 0.000 2.439 65 V HA -0.017 4.103 4.120 0.000 0.000 0.271 65 V C 0.066 176.375 176.094 0.359 0.000 1.040 65 V CA -0.438 62.098 62.300 0.394 0.000 1.002 65 V CB 0.266 32.281 31.823 0.320 0.000 1.000 65 V HN 0.400 nan 8.190 nan 0.000 0.477 66 W N 3.394 124.759 121.300 0.108 0.000 2.253 66 W HA 0.313 4.973 4.660 0.000 0.000 0.348 66 W C 0.551 177.093 176.519 0.039 0.000 0.920 66 W CA -1.181 56.189 57.345 0.041 0.000 1.518 66 W CB 0.220 29.727 29.460 0.079 0.000 1.446 66 W HN 0.530 nan 8.180 nan 0.000 0.361 67 D N 2.825 123.323 120.400 0.164 0.000 2.349 67 D HA -0.014 4.627 4.640 0.000 0.000 0.266 67 D C 0.620 176.974 176.300 0.090 0.000 1.293 67 D CA 0.533 54.617 54.000 0.142 0.000 0.926 67 D CB 0.788 41.673 40.800 0.142 0.000 1.090 67 D HN 0.289 nan 8.370 nan 0.000 0.502 68 T N 0.347 114.983 114.554 0.137 0.000 2.847 68 T HA 0.602 4.953 4.350 0.000 0.000 0.279 68 T C 0.100 174.886 174.700 0.145 0.000 0.984 68 T CA -1.029 61.161 62.100 0.149 0.000 0.988 68 T CB 1.622 70.690 68.868 0.334 0.000 1.040 68 T HN 0.301 nan 8.240 nan 0.000 0.528 69 A N 0.587 123.528 122.820 0.201 0.000 2.260 69 A HA 0.621 4.941 4.320 0.000 0.000 0.312 69 A C 1.315 179.047 177.584 0.247 0.000 1.321 69 A CA -0.463 51.708 52.037 0.223 0.000 0.928 69 A CB -0.201 18.963 19.000 0.273 0.000 1.158 69 A HN 1.159 nan 8.150 nan 0.000 0.542 70 G N 1.743 110.641 108.800 0.164 0.000 2.956 70 G HA2 0.293 4.253 3.960 0.000 0.000 0.207 70 G HA3 0.293 4.253 3.960 0.000 0.000 0.207 70 G C 0.235 175.295 174.900 0.267 0.000 1.162 70 G CA 0.165 45.373 45.100 0.182 0.000 0.796 70 G HN 0.506 nan 8.290 nan 0.000 0.527 71 L N 0.500 121.846 121.223 0.205 0.000 2.292 71 L HA 0.549 4.889 4.340 0.000 0.000 0.284 71 L C 1.442 178.340 176.870 0.046 0.000 1.065 71 L CA 0.072 54.960 54.840 0.080 0.000 0.806 71 L CB 1.245 43.287 42.059 -0.029 0.000 1.175 71 L HN 0.290 nan 8.230 nan 0.000 0.431 72 E N 3.636 123.838 120.200 0.003 0.000 2.110 72 E HA -0.155 4.195 4.350 0.000 0.000 0.193 72 E C 1.917 178.487 176.600 -0.051 0.000 0.988 72 E CA 1.689 58.091 56.400 0.005 0.000 0.804 72 E CB -0.768 28.927 29.700 -0.009 0.000 0.745 72 E HN 0.770 nan 8.360 nan 0.000 0.458 73 K N -0.267 119.999 120.400 -0.224 0.000 2.148 73 K HA 0.135 4.455 4.320 0.000 0.000 0.204 73 K C 1.394 177.957 176.600 -0.063 0.000 1.050 73 K CA 1.363 57.479 56.287 -0.285 0.000 0.942 73 K CB -0.411 31.723 32.500 -0.610 0.000 0.724 73 K HN 0.527 nan 8.250 nan 0.000 0.446 74 F N -0.243 119.766 119.950 0.098 0.000 2.735 74 F HA 0.362 4.890 4.527 0.000 0.000 0.304 74 F C 1.361 177.242 175.800 0.135 0.000 1.119 74 F CA -1.453 56.607 58.000 0.099 0.000 1.280 74 F CB 0.208 39.260 39.000 0.086 0.000 0.994 74 F HN 0.062 nan 8.300 nan 0.000 0.520 75 G N 0.842 109.790 108.800 0.247 0.000 3.458 75 G HA2 0.415 4.375 3.960 0.000 0.000 0.256 75 G HA3 0.415 4.375 3.960 0.000 0.000 0.256 75 G C 0.671 175.700 174.900 0.215 0.000 0.938 75 G CA -0.189 45.060 45.100 0.248 0.000 1.890 75 G HN 0.391 nan 8.290 nan 0.000 0.639 76 G N 0.128 109.079 108.800 0.252 0.000 2.569 76 G HA2 0.396 4.356 3.960 0.000 0.000 0.249 76 G HA3 0.396 4.356 3.960 0.000 0.000 0.249 76 G C 0.749 175.743 174.900 0.157 0.000 1.216 76 G CA -0.788 44.421 45.100 0.182 0.000 0.845 76 G HN 0.775 nan 8.290 nan 0.000 0.568 77 L N 0.393 121.557 121.223 -0.098 0.000 3.895 77 L HA -0.249 4.091 4.340 0.000 0.000 0.511 77 L C 2.141 178.767 176.870 -0.406 0.000 1.222 77 L CA 0.109 54.657 54.840 -0.487 0.000 0.739 77 L CB -0.932 40.368 42.059 -1.266 0.000 1.425 77 L HN 0.821 nan 8.230 nan 0.000 0.817 78 R N 0.561 120.967 120.500 -0.157 0.000 2.083 78 R HA -0.173 4.167 4.340 0.000 0.000 0.237 78 R C 1.040 177.111 176.300 -0.383 0.000 1.137 78 R CA 2.098 58.152 56.100 -0.076 0.000 0.951 78 R CB -0.073 30.212 30.300 -0.026 0.000 0.851 78 R HN 0.590 nan 8.270 nan 0.000 0.434 79 D N -1.252 118.846 120.400 -0.503 0.000 2.449 79 D HA 0.078 4.718 4.640 0.000 0.000 0.210 79 D C 1.583 177.478 176.300 -0.676 0.000 1.094 79 D CA 0.463 53.977 54.000 -0.810 0.000 0.846 79 D CB -0.062 40.555 40.800 -0.306 0.000 1.003 79 D HN 0.235 nan 8.370 nan 0.000 0.504 80 G N 0.940 109.427 108.800 -0.522 0.000 2.459 80 G HA2 -0.323 3.637 3.960 0.000 0.000 0.217 80 G HA3 -0.323 3.637 3.960 0.000 0.000 0.217 80 G C 1.035 175.741 174.900 -0.324 0.000 1.183 80 G CA 0.669 45.521 45.100 -0.415 0.000 0.776 80 G HN 0.236 nan 8.290 nan 0.000 0.552 81 Y N 0.121 120.365 120.300 -0.094 0.000 2.465 81 Y HA -0.076 4.474 4.550 0.000 0.000 0.289 81 Y C 2.454 178.285 175.900 -0.114 0.000 1.150 81 Y CA 0.356 58.451 58.100 -0.009 0.000 1.293 81 Y CB -0.586 38.074 38.460 0.333 0.000 0.977 81 Y HN 0.253 nan 8.280 nan 0.000 0.556 82 Y N -0.343 119.952 120.300 -0.007 0.000 2.439 82 Y HA -0.010 4.540 4.550 0.000 0.000 0.292 82 Y C 1.309 177.132 175.900 -0.128 0.000 1.130 82 Y CA -0.870 57.193 58.100 -0.061 0.000 1.254 82 Y CB -1.201 37.269 38.460 0.016 0.000 1.000 82 Y HN 0.001 nan 8.280 nan 0.000 0.554 83 I N 1.839 122.412 120.570 0.004 0.000 2.919 83 I HA -0.274 3.896 4.170 0.000 0.000 0.303 83 I C 0.678 176.749 176.117 -0.077 0.000 1.221 83 I CA 0.821 62.100 61.300 -0.034 0.000 1.444 83 I CB -0.107 37.865 38.000 -0.046 0.000 1.331 83 I HN 0.292 nan 8.210 nan 0.000 0.572 84 N N 2.663 121.344 118.700 -0.031 0.000 2.693 84 N HA -0.195 4.545 4.740 0.000 0.000 0.249 84 N C -0.361 175.125 175.510 -0.041 0.000 1.119 84 N CA 1.036 54.071 53.050 -0.025 0.000 0.717 84 N CB -0.741 37.734 38.487 -0.021 0.000 1.071 84 N HN 0.739 nan 8.380 nan 0.000 0.555 85 A N -0.183 122.611 122.820 -0.043 0.000 2.363 85 A HA 0.323 4.644 4.320 0.000 0.000 0.270 85 A C 1.043 178.652 177.584 0.042 0.000 1.121 85 A CA -0.205 51.810 52.037 -0.036 0.000 0.800 85 A CB 0.561 19.534 19.000 -0.045 0.000 1.052 85 A HN 0.387 nan 8.150 nan 0.000 0.493 86 Q N 0.012 119.872 119.800 0.101 0.000 2.384 86 Q HA 0.194 4.535 4.340 0.000 0.000 0.207 86 Q C 0.056 176.143 176.000 0.144 0.000 0.904 86 Q CA 0.625 56.520 55.803 0.153 0.000 0.933 86 Q CB 0.222 29.127 28.738 0.278 0.000 1.077 86 Q HN 0.970 nan 8.270 nan 0.000 0.522 87 C N -3.587 115.800 119.300 0.145 0.000 3.231 87 C HA 0.915 5.375 4.460 0.000 0.000 0.343 87 C C -1.191 173.873 174.990 0.123 0.000 1.349 87 C CA -1.005 58.100 59.018 0.145 0.000 1.209 87 C CB 0.981 28.836 27.740 0.192 0.000 1.475 87 C HN 0.182 nan 8.230 nan 0.000 0.460 88 A N 0.545 123.425 122.820 0.101 0.000 2.567 88 A HA 0.973 5.293 4.320 0.000 0.000 0.289 88 A C -1.596 175.990 177.584 0.003 0.000 1.177 88 A CA -0.716 51.347 52.037 0.044 0.000 0.694 88 A CB 1.205 20.203 19.000 -0.003 0.000 1.292 88 A HN 1.323 nan 8.150 nan 0.000 0.425 89 I N 0.769 121.310 120.570 -0.049 0.000 2.586 89 I HA 0.344 4.514 4.170 0.000 0.000 0.288 89 I C -1.302 174.746 176.117 -0.115 0.000 1.147 89 I CA -0.085 61.138 61.300 -0.128 0.000 1.047 89 I CB 1.817 39.676 38.000 -0.235 0.000 1.244 89 I HN 0.477 nan 8.210 nan 0.000 0.429 90 I N 5.985 126.506 120.570 -0.083 0.000 2.377 90 I HA 0.459 4.629 4.170 0.000 0.000 0.293 90 I C -0.359 175.698 176.117 -0.099 0.000 0.987 90 I CA -0.537 60.730 61.300 -0.055 0.000 1.185 90 I CB 1.952 40.009 38.000 0.095 0.000 1.341 90 I HN 0.504 nan 8.210 nan 0.000 0.455 91 M N 8.015 127.512 119.600 -0.172 0.000 2.456 91 M HA 0.603 5.084 4.480 0.000 0.000 0.324 91 M C -1.332 174.949 176.300 -0.032 0.000 1.124 91 M CA -0.352 54.836 55.300 -0.187 0.000 0.959 91 M CB 1.607 34.050 32.600 -0.262 0.000 1.692 91 M HN 0.431 nan 8.290 nan 0.000 0.444 92 F N 0.401 120.301 119.950 -0.082 0.000 2.613 92 F HA 0.697 5.224 4.527 0.000 0.000 0.314 92 F C -1.298 174.500 175.800 -0.003 0.000 1.075 92 F CA -1.176 56.817 58.000 -0.012 0.000 0.945 92 F CB 1.037 40.099 39.000 0.102 0.000 1.310 92 F HN 0.468 nan 8.300 nan 0.000 0.467 93 D N 1.671 122.224 120.400 0.255 0.000 2.329 93 D HA 0.250 4.890 4.640 0.000 0.000 0.232 93 D C 0.853 177.290 176.300 0.228 0.000 1.088 93 D CA -0.257 53.817 54.000 0.123 0.000 0.835 93 D CB 2.049 42.892 40.800 0.071 0.000 1.078 93 D HN 0.474 nan 8.370 nan 0.000 0.495 94 V N 3.488 123.484 119.914 0.136 0.000 2.688 94 V HA -0.200 3.920 4.120 0.000 0.000 0.256 94 V C 2.064 178.227 176.094 0.115 0.000 1.084 94 V CA 1.961 64.362 62.300 0.168 0.000 1.103 94 V CB -0.399 31.472 31.823 0.081 0.000 0.688 94 V HN 0.628 nan 8.190 nan 0.000 0.480 95 T N -1.824 112.780 114.554 0.083 0.000 3.054 95 T HA 0.002 4.352 4.350 0.000 0.000 0.259 95 T C 1.044 175.783 174.700 0.064 0.000 1.092 95 T CA 0.904 63.039 62.100 0.059 0.000 1.121 95 T CB 0.081 68.972 68.868 0.040 0.000 0.912 95 T HN 0.395 nan 8.240 nan 0.000 0.489 96 S N 1.250 117.002 115.700 0.086 0.000 2.520 96 S HA 0.360 4.831 4.470 0.000 0.000 0.324 96 S C 1.085 175.752 174.600 0.112 0.000 1.069 96 S CA -0.901 57.349 58.200 0.083 0.000 1.121 96 S CB 0.950 64.192 63.200 0.070 0.000 0.971 96 S HN 0.317 nan 8.310 nan 0.000 0.463 97 R N 4.062 124.614 120.500 0.085 0.000 2.083 97 R HA -0.061 4.279 4.340 0.000 0.000 0.237 97 R C 1.892 178.250 176.300 0.098 0.000 1.137 97 R CA 2.016 58.168 56.100 0.086 0.000 0.951 97 R CB -0.331 30.003 30.300 0.057 0.000 0.851 97 R HN 0.817 nan 8.270 nan 0.000 0.434 98 I N 1.400 122.016 120.570 0.076 0.000 2.756 98 I HA -0.195 3.975 4.170 0.000 0.000 0.262 98 I C 1.752 177.917 176.117 0.080 0.000 1.225 98 I CA 1.585 62.921 61.300 0.060 0.000 1.472 98 I CB -0.014 38.013 38.000 0.046 0.000 1.094 98 I HN 0.433 nan 8.210 nan 0.000 0.454 99 T N -2.248 112.381 114.554 0.125 0.000 3.007 99 T HA -0.252 4.098 4.350 0.000 0.000 0.270 99 T C 1.641 176.429 174.700 0.146 0.000 1.107 99 T CA 1.196 63.399 62.100 0.172 0.000 1.118 99 T CB -0.490 68.505 68.868 0.211 0.000 0.889 99 T HN 0.560 nan 8.240 nan 0.000 0.506 100 Y N 1.665 121.912 120.300 -0.089 0.000 2.343 100 Y HA 0.324 4.874 4.550 0.000 0.000 0.294 100 Y C 2.095 177.854 175.900 -0.235 0.000 1.122 100 Y CA 0.395 58.276 58.100 -0.364 0.000 1.173 100 Y CB 0.081 38.191 38.460 -0.583 0.000 1.077 100 Y HN -0.119 nan 8.280 nan 0.000 0.542 101 K N 0.905 121.188 120.400 -0.196 0.000 2.286 101 K HA -0.188 4.132 4.320 0.000 0.000 0.203 101 K C 0.832 177.264 176.600 -0.280 0.000 1.045 101 K CA 1.649 57.797 56.287 -0.232 0.000 0.935 101 K CB -0.587 31.870 32.500 -0.072 0.000 0.737 101 K HN 0.614 nan 8.250 nan 0.000 0.460 102 N N -0.167 118.413 118.700 -0.200 0.000 2.254 102 N HA -0.009 4.731 4.740 0.000 0.000 0.190 102 N C 1.333 176.771 175.510 -0.122 0.000 1.107 102 N CA -0.223 52.740 53.050 -0.145 0.000 0.869 102 N CB 0.521 39.025 38.487 0.029 0.000 0.983 102 N HN -0.174 nan 8.380 nan 0.000 0.487 103 V N 2.098 121.863 119.914 -0.248 0.000 2.453 103 V HA -0.163 3.957 4.120 0.000 0.000 0.252 103 V C -0.808 175.015 176.094 -0.452 0.000 1.068 103 V CA 1.854 64.027 62.300 -0.212 0.000 1.070 103 V CB -1.124 30.415 31.823 -0.474 0.000 0.664 103 V HN 0.218 nan 8.190 nan 0.000 0.461 104 P HA -0.119 nan 4.420 nan 0.000 0.213 104 P C 1.473 178.629 177.300 -0.240 0.000 1.170 104 P CA 1.465 64.082 63.100 -0.804 0.000 0.898 104 P CB -0.175 31.192 31.700 -0.555 0.000 0.787 105 N N -1.146 117.396 118.700 -0.264 0.000 2.037 105 N HA -0.216 4.524 4.740 0.000 0.000 0.196 105 N C 1.774 177.153 175.510 -0.219 0.000 1.034 105 N CA 1.538 54.422 53.050 -0.278 0.000 0.861 105 N CB -1.047 37.161 38.487 -0.465 0.000 1.039 105 N HN 0.312 nan 8.380 nan 0.000 0.427 106 W N 0.745 122.034 121.300 -0.020 0.000 2.321 106 W HA -0.189 4.471 4.660 0.000 0.000 0.306 106 W C 2.635 179.189 176.519 0.058 0.000 1.217 106 W CA 1.302 58.667 57.345 0.034 0.000 1.257 106 W CB -0.791 28.682 29.460 0.021 0.000 1.145 106 W HN 0.359 nan 8.180 nan 0.000 0.509 107 H N 0.204 119.379 119.070 0.174 0.000 2.293 107 H HA -0.105 4.451 4.556 0.000 0.000 0.300 107 H C 2.348 177.759 175.328 0.139 0.000 1.082 107 H CA 2.386 58.549 56.048 0.192 0.000 1.308 107 H CB -0.364 29.617 29.762 0.365 0.000 1.375 107 H HN -0.083 nan 8.280 nan 0.000 0.495 108 R N 0.058 120.591 120.500 0.055 0.000 2.122 108 R HA -0.181 4.159 4.340 0.000 0.000 0.236 108 R C 1.857 178.134 176.300 -0.038 0.000 1.129 108 R CA 2.290 58.375 56.100 -0.026 0.000 0.925 108 R CB -0.311 29.989 30.300 0.001 0.000 0.850 108 R HN 0.473 nan 8.270 nan 0.000 0.431 109 D N 0.372 120.782 120.400 0.016 0.000 2.149 109 D HA -0.189 4.451 4.640 0.000 0.000 0.198 109 D C 1.953 178.360 176.300 0.179 0.000 0.990 109 D CA 0.922 54.989 54.000 0.111 0.000 0.839 109 D CB -0.217 40.694 40.800 0.185 0.000 0.948 109 D HN 0.268 nan 8.370 nan 0.000 0.460 110 L N 0.718 121.979 121.223 0.063 0.000 1.961 110 L HA -0.191 4.150 4.340 0.000 0.000 0.210 110 L C 2.675 179.520 176.870 -0.042 0.000 1.072 110 L CA 1.341 56.133 54.840 -0.081 0.000 0.749 110 L CB -0.407 41.566 42.059 -0.142 0.000 0.889 110 L HN 0.024 nan 8.230 nan 0.000 0.432 111 V N -2.088 117.749 119.914 -0.128 0.000 2.332 111 V HA -0.324 3.796 4.120 0.000 0.000 0.248 111 V C 2.576 178.652 176.094 -0.031 0.000 1.055 111 V CA 2.088 64.326 62.300 -0.104 0.000 1.038 111 V CB -1.121 30.581 31.823 -0.200 0.000 0.651 111 V HN 0.536 nan 8.190 nan 0.000 0.450 112 R N 0.279 120.768 120.500 -0.018 0.000 2.153 112 R HA -0.164 4.177 4.340 0.000 0.000 0.252 112 R C 2.025 178.343 176.300 0.030 0.000 1.158 112 R CA 2.554 58.659 56.100 0.008 0.000 0.975 112 R CB -0.367 29.941 30.300 0.015 0.000 0.871 112 R HN 0.562 nan 8.270 nan 0.000 0.450 113 V N -0.842 119.113 119.914 0.068 0.000 2.575 113 V HA -0.002 4.118 4.120 0.000 0.000 0.242 113 V C 0.802 176.931 176.094 0.059 0.000 1.045 113 V CA 0.657 63.003 62.300 0.076 0.000 1.065 113 V CB 0.436 32.347 31.823 0.147 0.000 0.717 113 V HN 0.303 nan 8.190 nan 0.000 0.467 114 C N 1.760 121.094 119.300 0.056 0.000 2.294 114 C HA 0.729 5.189 4.460 0.000 0.000 0.319 114 C C 0.729 175.730 174.990 0.018 0.000 1.164 114 C CA -0.954 58.085 59.018 0.035 0.000 1.497 114 C CB -0.477 27.282 27.740 0.031 0.000 2.061 114 C HN 0.626 nan 8.230 nan 0.000 0.438 115 E N 1.687 121.898 120.200 0.018 0.000 2.345 115 E HA 0.382 4.732 4.350 0.000 0.000 0.259 115 E C 0.616 177.231 176.600 0.026 0.000 1.117 115 E CA -0.436 55.972 56.400 0.014 0.000 0.913 115 E CB 0.228 29.936 29.700 0.014 0.000 1.057 115 E HN 0.802 nan 8.360 nan 0.000 0.432 116 N N -0.365 118.354 118.700 0.031 0.000 2.666 116 N HA -0.171 4.569 4.740 0.000 0.000 0.274 116 N C -0.982 174.558 175.510 0.050 0.000 1.043 116 N CA 0.921 53.996 53.050 0.042 0.000 0.782 116 N CB -1.563 36.943 38.487 0.032 0.000 0.912 116 N HN 0.593 nan 8.380 nan 0.000 0.556 117 I N 1.900 122.509 120.570 0.065 0.000 2.569 117 I HA 0.320 4.490 4.170 0.000 0.000 0.290 117 I C -2.013 174.173 176.117 0.115 0.000 1.088 117 I CA -1.987 59.357 61.300 0.074 0.000 1.047 117 I CB 2.377 40.414 38.000 0.062 0.000 1.237 117 I HN 0.098 nan 8.210 nan 0.000 0.421 118 P HA 0.165 nan 4.420 nan 0.000 0.264 118 P C -0.748 176.717 177.300 0.273 0.000 1.236 118 P CA 0.432 63.673 63.100 0.236 0.000 0.811 118 P CB 0.136 31.930 31.700 0.156 0.000 0.840 119 I N 4.623 125.348 120.570 0.258 0.000 2.330 119 I HA 0.170 4.340 4.170 0.000 0.000 0.289 119 I C 0.692 176.844 176.117 0.059 0.000 1.001 119 I CA -1.238 60.162 61.300 0.166 0.000 1.193 119 I CB 1.941 40.061 38.000 0.200 0.000 1.345 119 I HN 0.135 nan 8.210 nan 0.000 0.461 120 V N 5.481 125.384 119.914 -0.018 0.000 2.318 120 V HA 0.379 4.499 4.120 0.000 0.000 0.271 120 V C -0.283 175.707 176.094 -0.172 0.000 1.030 120 V CA -0.807 61.371 62.300 -0.204 0.000 0.844 120 V CB 1.043 32.767 31.823 -0.166 0.000 1.015 120 V HN 0.558 nan 8.190 nan 0.000 0.460 121 L N 6.380 127.519 121.223 -0.140 0.000 2.410 121 L HA 0.544 4.884 4.340 0.000 0.000 0.273 121 L C -0.064 176.681 176.870 -0.208 0.000 1.152 121 L CA 0.671 55.502 54.840 -0.015 0.000 0.855 121 L CB 0.329 42.519 42.059 0.219 0.000 1.129 121 L HN 0.894 nan 8.230 nan 0.000 0.463 122 C N 4.063 123.208 119.300 -0.259 0.000 2.396 122 C HA 0.704 5.165 4.460 0.000 0.000 0.321 122 C C 0.612 175.120 174.990 -0.805 0.000 1.233 122 C CA -0.941 57.747 59.018 -0.550 0.000 1.440 122 C CB 0.812 28.223 27.740 -0.548 0.000 2.110 122 C HN 1.009 nan 8.230 nan 0.000 0.473 123 G N 2.671 110.888 108.800 -0.972 0.000 2.350 123 G HA2 0.446 4.406 3.960 0.000 0.000 0.306 123 G HA3 0.446 4.406 3.960 0.000 0.000 0.306 123 G C -0.579 173.919 174.900 -0.669 0.000 1.094 123 G CA 0.051 44.379 45.100 -1.287 0.000 0.953 123 G HN 0.733 nan 8.290 nan 0.000 0.420 124 N N 1.050 119.397 118.700 -0.588 0.000 2.459 124 N HA 0.388 5.128 4.740 0.000 0.000 0.288 124 N C 0.194 175.627 175.510 -0.128 0.000 1.186 124 N CA -0.674 52.211 53.050 -0.275 0.000 0.917 124 N CB 0.810 39.158 38.487 -0.231 0.000 1.219 124 N HN 0.492 nan 8.380 nan 0.000 0.525 125 K N 0.010 120.385 120.400 -0.042 0.000 3.203 125 K HA -0.106 4.214 4.320 0.000 0.000 0.270 125 K C -0.098 176.505 176.600 0.004 0.000 1.132 125 K CA 0.134 56.423 56.287 0.003 0.000 0.794 125 K CB -1.942 30.566 32.500 0.014 0.000 1.270 125 K HN 0.244 nan 8.250 nan 0.000 0.491 126 V N 0.792 120.714 119.914 0.014 0.000 3.406 126 V HA -0.144 3.976 4.120 0.000 0.000 0.263 126 V C 2.195 178.288 176.094 -0.002 0.000 1.172 126 V CA 1.848 64.167 62.300 0.031 0.000 1.140 126 V CB -0.072 31.814 31.823 0.105 0.000 0.784 126 V HN 0.538 nan 8.190 nan 0.000 0.467 127 D N 0.253 120.644 120.400 -0.014 0.000 2.310 127 D HA -0.086 4.554 4.640 0.000 0.000 0.212 127 D C 0.817 177.090 176.300 -0.046 0.000 0.965 127 D CA 0.536 54.504 54.000 -0.054 0.000 0.879 127 D CB -0.108 40.644 40.800 -0.080 0.000 0.921 127 D HN 0.347 nan 8.370 nan 0.000 0.510 128 V N 1.407 121.308 119.914 -0.021 0.000 2.408 128 V HA 0.035 4.155 4.120 0.000 0.000 0.267 128 V C 1.496 177.583 176.094 -0.012 0.000 1.047 128 V CA -0.480 61.812 62.300 -0.012 0.000 0.937 128 V CB 1.287 33.113 31.823 0.006 0.000 0.999 128 V HN -0.111 nan 8.190 nan 0.000 0.472 129 K N 3.031 123.421 120.400 -0.017 0.000 2.034 129 K HA -0.162 4.158 4.320 0.000 0.000 0.214 129 K C 1.089 177.686 176.600 -0.005 0.000 1.051 129 K CA 1.449 57.726 56.287 -0.017 0.000 0.931 129 K CB 0.010 32.499 32.500 -0.018 0.000 0.715 129 K HN 0.878 nan 8.250 nan 0.000 0.446 130 E N 1.838 122.038 120.200 0.001 0.000 2.338 130 E HA 0.048 4.398 4.350 0.000 0.000 0.272 130 E C -0.726 175.883 176.600 0.014 0.000 1.029 130 E CA 0.110 56.514 56.400 0.007 0.000 0.872 130 E CB 0.858 30.563 29.700 0.008 0.000 1.015 130 E HN 0.101 nan 8.360 nan 0.000 0.417 131 R N 1.407 121.917 120.500 0.016 0.000 2.502 131 R HA 0.346 4.686 4.340 0.000 0.000 0.300 131 R C 0.628 176.943 176.300 0.025 0.000 0.984 131 R CA -0.338 55.778 56.100 0.026 0.000 0.882 131 R CB 1.447 31.763 30.300 0.028 0.000 1.180 131 R HN 0.693 nan 8.270 nan 0.000 0.444 132 K N 1.568 121.989 120.400 0.035 0.000 2.365 132 K HA 0.095 4.415 4.320 0.000 0.000 0.197 132 K C 0.764 177.381 176.600 0.028 0.000 1.042 132 K CA 0.822 57.129 56.287 0.032 0.000 0.987 132 K CB 0.556 33.081 32.500 0.042 0.000 0.779 132 K HN 0.289 nan 8.250 nan 0.000 0.484 133 V N 2.639 122.575 119.914 0.036 0.000 2.259 133 V HA 0.388 4.508 4.120 0.000 0.000 0.267 133 V C 0.286 176.355 176.094 -0.042 0.000 1.051 133 V CA -0.795 61.500 62.300 -0.009 0.000 0.830 133 V CB 0.107 31.958 31.823 0.047 0.000 1.080 133 V HN 0.560 nan 8.190 nan 0.000 0.467 134 K N 2.766 123.130 120.400 -0.061 0.000 2.451 134 K HA 0.515 4.835 4.320 0.000 0.000 0.280 134 K C 1.536 178.076 176.600 -0.099 0.000 1.020 134 K CA 0.488 56.740 56.287 -0.057 0.000 1.008 134 K CB 0.264 32.737 32.500 -0.045 0.000 0.917 134 K HN 0.992 nan 8.250 nan 0.000 0.478 135 A N 2.915 125.697 122.820 -0.063 0.000 1.940 135 A HA -0.150 4.170 4.320 0.000 0.000 0.221 135 A C 2.556 180.078 177.584 -0.102 0.000 1.190 135 A CA 3.040 55.032 52.037 -0.073 0.000 0.647 135 A CB -1.058 17.927 19.000 -0.025 0.000 0.821 135 A HN 1.371 nan 8.150 nan 0.000 0.457 136 K N -0.719 119.636 120.400 -0.075 0.000 2.360 136 K HA -0.118 4.202 4.320 0.000 0.000 0.201 136 K C 1.938 178.487 176.600 -0.084 0.000 1.046 136 K CA 2.324 58.572 56.287 -0.065 0.000 0.940 136 K CB -1.565 30.910 32.500 -0.042 0.000 0.748 136 K HN 0.999 nan 8.250 nan 0.000 0.465 137 T N -2.465 112.006 114.554 -0.139 0.000 3.044 137 T HA 0.268 4.618 4.350 0.000 0.000 0.250 137 T C 0.766 175.284 174.700 -0.303 0.000 1.081 137 T CA -0.243 61.760 62.100 -0.161 0.000 1.040 137 T CB -0.382 68.391 68.868 -0.159 0.000 0.962 137 T HN 0.365 nan 8.240 nan 0.000 0.506 138 I N 3.116 123.447 120.570 -0.398 0.000 2.293 138 I HA 0.171 4.341 4.170 0.000 0.000 0.299 138 I C 0.718 176.835 176.117 -0.001 0.000 1.153 138 I CA -0.093 60.935 61.300 -0.453 0.000 1.302 138 I CB 0.420 38.132 38.000 -0.480 0.000 1.460 138 I HN 0.245 nan 8.210 nan 0.000 0.552 139 T N 3.913 118.575 114.554 0.179 0.000 2.964 139 T HA 0.022 4.372 4.350 0.000 0.000 0.249 139 T C 1.456 176.205 174.700 0.082 0.000 1.000 139 T CA -0.123 62.024 62.100 0.077 0.000 0.992 139 T CB -0.034 68.851 68.868 0.029 0.000 1.087 139 T HN 0.391 nan 8.240 nan 0.000 0.489 140 F N 4.236 124.283 119.950 0.163 0.000 2.063 140 F HA -0.359 4.168 4.527 0.000 0.000 0.296 140 F C 2.576 178.383 175.800 0.012 0.000 1.093 140 F CA 2.363 60.397 58.000 0.058 0.000 1.229 140 F CB -0.515 38.501 39.000 0.026 0.000 0.971 140 F HN 0.424 nan 8.300 nan 0.000 0.491 141 H N -0.455 118.582 119.070 -0.054 0.000 2.390 141 H HA -0.131 4.425 4.556 0.000 0.000 0.298 141 H C 2.248 177.441 175.328 -0.225 0.000 1.106 141 H CA 1.976 57.930 56.048 -0.156 0.000 1.297 141 H CB -1.707 28.017 29.762 -0.064 0.000 1.375 141 H HN 0.341 nan 8.280 nan 0.000 0.509 142 R N 1.453 121.513 120.500 -0.732 0.000 2.276 142 R HA 0.181 4.521 4.340 0.000 0.000 0.203 142 R C 2.437 178.529 176.300 -0.346 0.000 1.017 142 R CA 1.484 57.275 56.100 -0.514 0.000 1.010 142 R CB -1.028 28.937 30.300 -0.558 0.000 0.900 142 R HN 0.767 nan 8.270 nan 0.000 0.469 143 K N 0.573 120.738 120.400 -0.391 0.000 2.367 143 K HA 0.222 4.542 4.320 0.000 0.000 0.194 143 K C 1.379 177.730 176.600 -0.415 0.000 1.027 143 K CA 0.498 56.578 56.287 -0.345 0.000 1.075 143 K CB 0.376 32.698 32.500 -0.297 0.000 0.845 143 K HN 0.290 nan 8.250 nan 0.000 0.529 144 K N 0.630 120.720 120.400 -0.517 0.000 2.564 144 K HA 0.158 4.479 4.320 0.000 0.000 0.201 144 K C -0.619 175.831 176.600 -0.250 0.000 1.086 144 K CA -0.408 55.612 56.287 -0.445 0.000 1.062 144 K CB 0.676 32.667 32.500 -0.849 0.000 0.849 144 K HN 0.364 nan 8.250 nan 0.000 0.529 145 N N 1.610 120.187 118.700 -0.206 0.000 2.667 145 N HA -0.207 4.533 4.740 0.000 0.000 0.263 145 N C -0.981 174.497 175.510 -0.054 0.000 1.038 145 N CA 0.801 53.789 53.050 -0.102 0.000 0.749 145 N CB -0.955 37.506 38.487 -0.042 0.000 0.892 145 N HN 0.268 nan 8.380 nan 0.000 0.546 146 L N 0.578 121.748 121.223 -0.089 0.000 2.362 146 L HA 0.347 4.687 4.340 0.000 0.000 0.271 146 L C 0.664 177.438 176.870 -0.160 0.000 1.002 146 L CA -0.892 53.899 54.840 -0.082 0.000 0.818 146 L CB 1.895 43.911 42.059 -0.072 0.000 1.298 146 L HN 0.082 nan 8.230 nan 0.000 0.420 147 Q N 1.655 121.162 119.800 -0.487 0.000 2.352 147 Q HA 0.169 4.509 4.340 0.000 0.000 0.260 147 Q C -1.517 174.088 176.000 -0.658 0.000 0.976 147 Q CA 0.523 55.835 55.803 -0.818 0.000 0.881 147 Q CB 0.700 28.235 28.738 -2.005 0.000 1.235 147 Q HN 0.385 nan 8.270 nan 0.000 0.419 148 Y N 3.241 123.061 120.300 -0.801 0.000 2.562 148 Y HA 0.623 5.173 4.550 0.000 0.000 0.343 148 Y C -1.751 173.550 175.900 -0.999 0.000 1.025 148 Y CA -0.885 56.782 58.100 -0.722 0.000 1.082 148 Y CB 1.315 39.346 38.460 -0.714 0.000 1.264 148 Y HN 0.673 nan 8.280 nan 0.000 0.478 149 Y N 1.704 121.218 120.300 -1.310 0.000 2.519 149 Y HA 0.263 4.814 4.550 0.000 0.000 0.336 149 Y C -1.325 173.882 175.900 -1.156 0.000 1.089 149 Y CA -1.584 55.950 58.100 -0.942 0.000 1.025 149 Y CB 1.739 39.828 38.460 -0.617 0.000 1.318 149 Y HN 0.532 nan 8.280 nan 0.000 0.452 150 D N 3.059 123.218 120.400 -0.401 0.000 2.317 150 D HA 0.590 5.230 4.640 0.000 0.000 0.234 150 D C -0.903 175.270 176.300 -0.212 0.000 1.112 150 D CA -0.007 53.873 54.000 -0.201 0.000 0.840 150 D CB 0.553 41.428 40.800 0.124 0.000 1.078 150 D HN 0.423 nan 8.370 nan 0.000 0.486 151 I N -0.598 119.851 120.570 -0.201 0.000 3.174 151 I HA 0.728 4.898 4.170 0.000 0.000 0.313 151 I C -0.763 175.366 176.117 0.020 0.000 1.155 151 I CA -0.949 60.277 61.300 -0.123 0.000 0.977 151 I CB 2.314 40.203 38.000 -0.184 0.000 1.248 151 I HN 0.103 nan 8.210 nan 0.000 0.453 152 S N 1.380 117.154 115.700 0.123 0.000 2.677 152 S HA 0.746 5.216 4.470 0.000 0.000 0.283 152 S C 0.358 175.043 174.600 0.141 0.000 1.159 152 S CA -0.038 58.230 58.200 0.113 0.000 1.001 152 S CB 1.423 64.685 63.200 0.102 0.000 1.032 152 S HN 1.134 nan 8.310 nan 0.000 0.487 153 A N 4.082 127.013 122.820 0.185 0.000 2.206 153 A HA 0.261 4.581 4.320 0.000 0.000 0.211 153 A C 1.983 179.579 177.584 0.020 0.000 1.158 153 A CA 1.318 53.493 52.037 0.230 0.000 0.761 153 A CB -0.682 18.558 19.000 0.401 0.000 0.801 153 A HN 0.977 nan 8.150 nan 0.000 0.473 154 K N -0.007 120.262 120.400 -0.218 0.000 2.044 154 K HA -0.010 4.310 4.320 0.000 0.000 0.204 154 K C 2.191 178.544 176.600 -0.411 0.000 1.045 154 K CA 1.736 57.583 56.287 -0.734 0.000 0.951 154 K CB -1.179 30.832 32.500 -0.815 0.000 0.738 154 K HN 0.837 nan 8.250 nan 0.000 0.443 155 S N -0.063 115.506 115.700 -0.218 0.000 2.528 155 S HA -0.008 4.462 4.470 0.000 0.000 0.219 155 S C 0.536 175.093 174.600 -0.071 0.000 0.985 155 S CA 0.498 58.622 58.200 -0.128 0.000 0.914 155 S CB -0.138 63.024 63.200 -0.063 0.000 0.776 155 S HN 0.537 nan 8.310 nan 0.000 0.526 156 N N -0.122 118.534 118.700 -0.074 0.000 2.782 156 N HA -0.198 4.542 4.740 0.000 0.000 0.251 156 N C -0.541 175.135 175.510 0.276 0.000 1.101 156 N CA 0.941 53.945 53.050 -0.077 0.000 0.764 156 N CB -2.186 36.003 38.487 -0.497 0.000 1.122 156 N HN 0.701 nan 8.380 nan 0.000 0.561 157 Y N 2.508 122.858 120.300 0.083 0.000 2.569 157 Y HA 0.112 4.662 4.550 0.000 0.000 0.332 157 Y C 1.078 177.044 175.900 0.111 0.000 1.120 157 Y CA -0.146 58.002 58.100 0.079 0.000 1.416 157 Y CB -0.054 38.417 38.460 0.018 0.000 1.210 157 Y HN 0.159 nan 8.280 nan 0.000 0.528 158 N N 3.954 122.517 118.700 -0.229 0.000 2.713 158 N HA -0.341 4.399 4.740 0.000 0.000 0.251 158 N C 0.734 176.147 175.510 -0.162 0.000 1.117 158 N CA 1.483 54.307 53.050 -0.377 0.000 0.770 158 N CB -1.847 36.209 38.487 -0.718 0.000 1.137 158 N HN 0.812 nan 8.380 nan 0.000 0.566 159 F N 0.375 120.300 119.950 -0.041 0.000 2.373 159 F HA -0.046 4.481 4.527 0.000 0.000 0.300 159 F C 1.498 177.475 175.800 0.295 0.000 1.080 159 F CA 1.186 59.286 58.000 0.166 0.000 1.417 159 F CB -0.273 38.750 39.000 0.037 0.000 1.070 159 F HN 0.106 nan 8.300 nan 0.000 0.546 160 E N 0.090 119.904 120.200 -0.643 0.000 2.476 160 E HA -0.012 4.339 4.350 0.000 0.000 0.199 160 E C 1.766 178.199 176.600 -0.279 0.000 1.021 160 E CA -0.221 55.913 56.400 -0.443 0.000 0.907 160 E CB 0.134 29.458 29.700 -0.627 0.000 0.974 160 E HN 0.281 nan 8.360 nan 0.000 0.489 161 K N 0.869 121.008 120.400 -0.435 0.000 1.978 161 K HA -0.113 4.207 4.320 0.000 0.000 0.214 161 K C -0.750 175.537 176.600 -0.522 0.000 1.049 161 K CA 1.374 57.250 56.287 -0.685 0.000 0.939 161 K CB -1.634 29.982 32.500 -1.473 0.000 0.721 161 K HN 0.060 nan 8.250 nan 0.000 0.441 162 P HA -0.166 nan 4.420 nan 0.000 0.217 162 P C 1.448 178.585 177.300 -0.273 0.000 1.162 162 P CA 1.490 64.395 63.100 -0.325 0.000 0.901 162 P CB -0.143 31.242 31.700 -0.524 0.000 0.793 163 F N -1.835 118.013 119.950 -0.170 0.000 2.234 163 F HA -0.071 4.456 4.527 0.000 0.000 0.299 163 F C 2.196 177.954 175.800 -0.071 0.000 1.087 163 F CA 0.762 58.587 58.000 -0.291 0.000 1.340 163 F CB -1.416 37.332 39.000 -0.420 0.000 1.031 163 F HN -0.143 nan 8.300 nan 0.000 0.500 164 L N -1.125 120.161 121.223 0.106 0.000 2.056 164 L HA -0.153 4.187 4.340 0.000 0.000 0.207 164 L C 2.159 179.115 176.870 0.143 0.000 1.078 164 L CA 1.629 56.518 54.840 0.083 0.000 0.749 164 L CB -0.933 41.122 42.059 -0.006 0.000 0.901 164 L HN 0.280 nan 8.230 nan 0.000 0.433 165 W N 0.054 121.352 121.300 -0.004 0.000 2.354 165 W HA -0.197 4.463 4.660 0.000 0.000 0.315 165 W C 2.271 178.812 176.519 0.037 0.000 1.206 165 W CA 2.184 59.557 57.345 0.047 0.000 1.290 165 W CB -0.269 29.275 29.460 0.140 0.000 1.152 165 W HN 0.092 nan 8.180 nan 0.000 0.489 166 L N 0.482 121.896 121.223 0.319 0.000 2.079 166 L HA -0.228 4.112 4.340 0.000 0.000 0.210 166 L C 2.630 179.514 176.870 0.024 0.000 1.081 166 L CA 1.445 56.377 54.840 0.154 0.000 0.752 166 L CB -1.417 40.803 42.059 0.268 0.000 0.896 166 L HN 0.126 nan 8.230 nan 0.000 0.433 167 A N -0.036 122.878 122.820 0.157 0.000 1.969 167 A HA -0.145 4.175 4.320 0.000 0.000 0.218 167 A C 2.318 179.841 177.584 -0.101 0.000 1.169 167 A CA 1.131 53.210 52.037 0.071 0.000 0.635 167 A CB -0.367 18.762 19.000 0.214 0.000 0.810 167 A HN 0.351 nan 8.150 nan 0.000 0.445 168 R N -1.019 119.400 120.500 -0.134 0.000 2.275 168 R HA 0.039 4.379 4.340 0.000 0.000 0.199 168 R C 2.222 178.359 176.300 -0.271 0.000 0.989 168 R CA 1.045 57.036 56.100 -0.182 0.000 1.016 168 R CB -0.099 30.098 30.300 -0.171 0.000 0.918 168 R HN 0.544 nan 8.270 nan 0.000 0.473 169 K N 0.972 121.154 120.400 -0.364 0.000 2.172 169 K HA 0.123 4.443 4.320 0.000 0.000 0.203 169 K C 1.819 178.251 176.600 -0.280 0.000 1.040 169 K CA 0.241 56.298 56.287 -0.384 0.000 0.974 169 K CB -0.749 31.412 32.500 -0.565 0.000 0.857 169 K HN 0.009 nan 8.250 nan 0.000 0.464 170 L N 0.603 121.623 121.223 -0.338 0.000 2.261 170 L HA -0.124 4.216 4.340 0.000 0.000 0.216 170 L C 2.848 179.548 176.870 -0.284 0.000 1.114 170 L CA 1.271 55.836 54.840 -0.459 0.000 0.777 170 L CB -0.228 41.194 42.059 -1.063 0.000 0.910 170 L HN 0.506 nan 8.230 nan 0.000 0.440 171 A N -1.046 121.653 122.820 -0.203 0.000 1.973 171 A HA 0.350 4.670 4.320 0.000 0.000 0.210 171 A C 1.867 179.406 177.584 -0.074 0.000 1.200 171 A CA 0.839 52.825 52.037 -0.084 0.000 0.707 171 A CB -0.067 18.891 19.000 -0.070 0.000 0.862 171 A HN 0.423 nan 8.150 nan 0.000 0.461 172 G N -0.439 108.292 108.800 -0.115 0.000 2.141 172 G HA2 -0.275 3.685 3.960 0.000 0.000 0.242 172 G HA3 -0.275 3.685 3.960 0.000 0.000 0.242 172 G C -0.018 174.835 174.900 -0.079 0.000 0.982 172 G CA 0.338 45.378 45.100 -0.099 0.000 0.662 172 G HN 0.799 nan 8.290 nan 0.000 0.527 173 N N 0.508 119.161 118.700 -0.078 0.000 2.558 173 N HA 0.500 5.240 4.740 0.000 0.000 0.242 173 N C -1.373 174.098 175.510 -0.065 0.000 0.979 173 N CA -1.952 51.065 53.050 -0.056 0.000 0.931 173 N CB 1.539 40.003 38.487 -0.038 0.000 1.122 173 N HN -0.073 nan 8.380 nan 0.000 0.508 174 P HA -0.100 nan 4.420 nan 0.000 0.222 174 P C 0.818 178.099 177.300 -0.031 0.000 1.147 174 P CA 1.176 64.245 63.100 -0.051 0.000 0.790 174 P CB 0.226 31.904 31.700 -0.037 0.000 0.780 175 Q N -0.858 118.927 119.800 -0.025 0.000 2.247 175 Q HA 0.403 4.744 4.340 0.000 0.000 0.205 175 Q C 2.041 178.029 176.000 -0.020 0.000 0.896 175 Q CA 0.725 56.519 55.803 -0.014 0.000 0.950 175 Q CB -1.803 26.931 28.738 -0.007 0.000 1.054 175 Q HN 0.262 nan 8.270 nan 0.000 0.482 176 L N -0.420 120.782 121.223 -0.035 0.000 1.991 176 L HA -0.100 4.240 4.340 0.000 0.000 0.221 176 L C 1.253 178.089 176.870 -0.058 0.000 1.079 176 L CA 2.631 57.442 54.840 -0.048 0.000 0.778 176 L CB -0.680 41.343 42.059 -0.060 0.000 0.893 176 L HN 0.725 nan 8.230 nan 0.000 0.437 177 E N 0.000 120.168 120.200 -0.053 0.000 2.725 177 E HA 0.000 4.350 4.350 0.000 0.000 0.291 177 E CA 0.000 56.369 56.400 -0.052 0.000 0.976 177 E CB 0.000 29.623 29.700 -0.128 0.000 0.812 177 E HN 0.000 nan 8.360 nan 0.000 0.440