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 1f5q_1_C DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKX XEGTYGVVYK ARNXXXGEVV ALKKIRLDTE TEGVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGVPVRTYT HEVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFXX DATA SEQUENCE XXPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.318 176.300 0.029 0.000 1.140 1 M CA 0.000 55.303 55.300 0.006 0.000 0.988 1 M CB 0.000 32.492 32.600 -0.180 0.000 1.302 2 E N 0.345 120.533 120.200 -0.020 0.000 2.545 2 E HA 0.285 4.634 4.350 -0.001 0.000 0.271 2 E C 0.284 176.802 176.600 -0.135 0.000 1.508 2 E CA 0.339 56.703 56.400 -0.059 0.000 1.774 2 E CB -0.718 28.950 29.700 -0.053 0.000 1.460 2 E HN 0.235 nan 8.360 nan 0.000 0.449 3 N N -0.268 118.290 118.700 -0.237 0.000 2.167 3 N HA 0.269 5.008 4.740 -0.001 0.000 0.234 3 N C -1.369 173.516 175.510 -1.042 0.000 1.312 3 N CA -0.134 52.554 53.050 -0.604 0.000 0.861 3 N CB 0.501 38.538 38.487 -0.751 0.000 1.217 3 N HN 0.105 nan 8.380 nan 0.000 0.504 4 F N -0.213 119.668 119.950 -0.115 0.000 2.894 4 F HA 0.846 5.373 4.527 -0.000 0.000 0.332 4 F C 0.119 175.846 175.800 -0.122 0.000 1.192 4 F CA -0.718 57.210 58.000 -0.120 0.000 0.980 4 F CB 0.742 39.647 39.000 -0.158 0.000 1.448 4 F HN -0.199 nan 8.300 nan 0.000 0.514 5 Q N 0.871 120.736 119.800 0.108 0.000 2.776 5 Q HA 0.670 5.010 4.340 -0.001 0.000 0.248 5 Q C -1.093 174.911 176.000 0.006 0.000 0.990 5 Q CA -1.115 54.696 55.803 0.013 0.000 0.953 5 Q CB 1.756 30.491 28.738 -0.004 0.000 1.801 5 Q HN 0.822 nan 8.270 nan 0.000 0.448 6 K N -1.755 118.641 120.400 -0.006 0.000 6.525 6 K HA 0.579 4.899 4.320 -0.001 0.000 0.848 6 K C -0.578 176.064 176.600 0.070 0.000 0.883 6 K CA 0.083 56.381 56.287 0.019 0.000 1.081 6 K CB -0.965 31.541 32.500 0.011 0.000 2.086 6 K HN 1.920 nan 8.250 nan 0.000 1.055 7 V N -0.090 119.899 119.914 0.126 0.000 3.189 7 V HA 0.571 4.691 4.120 -0.001 0.000 0.312 7 V C -1.019 175.219 176.094 0.240 0.000 1.452 7 V CA 0.053 62.495 62.300 0.236 0.000 1.006 7 V CB 0.505 32.415 31.823 0.145 0.000 1.083 7 V HN 0.780 nan 8.190 nan 0.000 0.481 8 E N 1.304 121.579 120.200 0.125 0.000 2.677 8 E HA 0.394 4.744 4.350 -0.001 0.000 0.283 8 E C -0.136 176.476 176.600 0.021 0.000 1.105 8 E CA 1.119 57.520 56.400 0.001 0.000 1.043 8 E CB -0.470 29.226 29.700 -0.008 0.000 1.073 8 E HN 2.087 nan 8.360 nan 0.000 0.467 13 G N 0.855 109.626 108.800 -0.048 0.000 2.405 13 G HA2 0.611 4.571 3.960 -0.001 0.000 0.312 13 G HA3 0.611 4.571 3.960 -0.001 0.000 0.312 13 G C 0.863 175.743 174.900 -0.032 0.000 1.579 13 G CA 0.817 45.889 45.100 -0.046 0.000 0.933 13 G HN 1.283 nan 8.290 nan 0.000 0.628 14 T N -0.959 113.579 114.554 -0.026 0.000 2.493 14 T HA -0.359 3.990 4.350 -0.001 0.000 0.256 14 T C 2.258 176.953 174.700 -0.009 0.000 1.195 14 T CA 3.583 65.675 62.100 -0.012 0.000 1.183 14 T CB -1.216 67.651 68.868 -0.001 0.000 0.863 14 T HN 1.710 nan 8.240 nan 0.000 0.418 15 Y N 1.931 122.229 120.300 -0.003 0.000 2.060 15 Y HA 0.388 4.937 4.550 -0.001 0.000 0.276 15 Y C 2.394 178.285 175.900 -0.015 0.000 1.127 15 Y CA 1.262 59.360 58.100 -0.003 0.000 1.104 15 Y CB -1.222 37.241 38.460 0.006 0.000 0.983 15 Y HN 0.881 nan 8.280 nan 0.000 0.483 16 G N -1.874 106.913 108.800 -0.022 0.000 3.000 16 G HA2 0.554 4.513 3.960 -0.001 0.000 0.170 16 G HA3 0.554 4.513 3.960 -0.001 0.000 0.170 16 G C -0.181 174.687 174.900 -0.053 0.000 1.160 16 G CA 0.082 45.162 45.100 -0.032 0.000 0.945 16 G HN 1.181 nan 8.290 nan 0.000 0.593 17 V N 0.233 120.103 119.914 -0.073 0.000 2.924 17 V HA 0.604 4.724 4.120 -0.001 0.000 0.305 17 V C 1.122 177.085 176.094 -0.219 0.000 1.073 17 V CA 0.106 62.318 62.300 -0.147 0.000 1.098 17 V CB 0.817 32.543 31.823 -0.163 0.000 1.000 17 V HN 1.287 nan 8.190 nan 0.000 0.484 18 V N 1.519 121.244 119.914 -0.314 0.000 3.369 18 V HA 0.924 5.044 4.120 -0.001 0.000 0.301 18 V C -0.311 175.391 176.094 -0.653 0.000 1.184 18 V CA -1.063 61.062 62.300 -0.291 0.000 1.013 18 V CB 1.275 33.028 31.823 -0.116 0.000 1.230 18 V HN 0.894 nan 8.190 nan 0.000 0.464 19 Y N -1.104 119.240 120.300 0.074 0.000 2.725 19 Y HA 0.709 5.258 4.550 -0.000 0.000 0.333 19 Y C -0.507 175.436 175.900 0.073 0.000 1.242 19 Y CA -0.988 57.150 58.100 0.064 0.000 1.059 19 Y CB 2.196 40.690 38.460 0.057 0.000 1.306 19 Y HN 0.818 nan 8.280 nan 0.000 0.454 20 K N 1.314 121.865 120.400 0.253 0.000 2.616 20 K HA 0.859 5.178 4.320 -0.001 0.000 0.255 20 K C -2.181 174.426 176.600 0.012 0.000 0.995 20 K CA -0.347 55.982 56.287 0.069 0.000 0.860 20 K CB 1.502 33.986 32.500 -0.027 0.000 1.264 20 K HN 0.809 nan 8.250 nan 0.000 0.451 21 A N 1.720 124.521 122.820 -0.032 0.000 2.564 21 A HA 0.965 5.285 4.320 -0.001 0.000 0.288 21 A C -1.199 176.400 177.584 0.025 0.000 1.164 21 A CA -0.587 51.447 52.037 -0.005 0.000 0.712 21 A CB 1.618 20.617 19.000 -0.002 0.000 1.303 21 A HN 0.941 nan 8.150 nan 0.000 0.418 22 R N -1.009 119.532 120.500 0.070 0.000 2.832 22 R HA 0.849 5.188 4.340 -0.001 0.000 0.271 22 R C -0.175 176.199 176.300 0.123 0.000 0.996 22 R CA 0.161 56.302 56.100 0.068 0.000 0.977 22 R CB -0.043 30.263 30.300 0.010 0.000 1.168 22 R HN 2.245 nan 8.270 nan 0.000 0.482 28 E N 0.837 121.044 120.200 0.011 0.000 2.324 28 E HA 0.583 4.933 4.350 -0.001 0.000 0.271 28 E C 0.244 176.892 176.600 0.079 0.000 1.028 28 E CA -0.201 56.227 56.400 0.048 0.000 0.890 28 E CB 0.961 30.694 29.700 0.054 0.000 1.004 28 E HN 0.866 nan 8.360 nan 0.000 0.431 29 V N 2.147 122.106 119.914 0.075 0.000 3.083 29 V HA 0.684 4.804 4.120 -0.001 0.000 0.306 29 V C 0.632 176.804 176.094 0.130 0.000 1.077 29 V CA 0.107 62.438 62.300 0.051 0.000 1.073 29 V CB 1.253 33.055 31.823 -0.035 0.000 1.081 29 V HN 0.979 nan 8.190 nan 0.000 0.474 30 V N 1.080 121.065 119.914 0.119 0.000 3.279 30 V HA 0.765 4.884 4.120 -0.001 0.000 0.281 30 V C -0.918 175.307 176.094 0.219 0.000 1.601 30 V CA -0.068 62.367 62.300 0.225 0.000 1.044 30 V CB 2.042 33.979 31.823 0.190 0.000 1.205 30 V HN 1.369 nan 8.190 nan 0.000 0.464 31 A N 4.708 127.725 122.820 0.329 0.000 2.312 31 A HA 0.945 5.265 4.320 -0.001 0.000 0.328 31 A C -1.076 176.649 177.584 0.234 0.000 1.158 31 A CA -0.646 51.582 52.037 0.320 0.000 0.821 31 A CB 1.022 20.230 19.000 0.346 0.000 1.170 31 A HN 1.048 nan 8.150 nan 0.000 0.490 32 L N 1.357 122.717 121.223 0.228 0.000 2.385 32 L HA 0.521 4.860 4.340 -0.001 0.000 0.273 32 L C -0.160 176.916 176.870 0.343 0.000 0.990 32 L CA -0.605 54.382 54.840 0.246 0.000 0.821 32 L CB 2.000 44.131 42.059 0.119 0.000 1.279 32 L HN 0.772 nan 8.230 nan 0.000 0.412 33 K N 3.349 123.960 120.400 0.352 0.000 2.240 33 K HA 0.337 4.657 4.320 -0.001 0.000 0.271 33 K C -0.700 176.038 176.600 0.231 0.000 1.018 33 K CA -0.614 55.826 56.287 0.255 0.000 0.874 33 K CB 1.428 34.090 32.500 0.270 0.000 1.098 33 K HN 0.447 nan 8.250 nan 0.000 0.458 34 K N 4.877 125.374 120.400 0.163 0.000 2.172 34 K HA 0.377 4.697 4.320 -0.001 0.000 0.276 34 K C -0.955 175.606 176.600 -0.065 0.000 1.013 34 K CA -0.482 55.794 56.287 -0.017 0.000 0.913 34 K CB 0.712 33.255 32.500 0.071 0.000 1.055 34 K HN 0.547 nan 8.250 nan 0.000 0.461 35 I N 4.685 125.169 120.570 -0.143 0.000 2.500 35 I HA 0.287 4.456 4.170 -0.001 0.000 0.286 35 I C -0.239 175.825 176.117 -0.088 0.000 1.063 35 I CA -0.979 60.276 61.300 -0.076 0.000 1.062 35 I CB 1.664 39.644 38.000 -0.033 0.000 1.223 35 I HN 0.473 nan 8.210 nan 0.000 0.435 36 R N 5.858 126.324 120.500 -0.057 0.000 2.442 36 R HA 0.278 4.618 4.340 -0.001 0.000 0.291 36 R C 0.516 176.801 176.300 -0.026 0.000 1.069 36 R CA -0.071 56.005 56.100 -0.040 0.000 1.022 36 R CB 1.070 31.356 30.300 -0.024 0.000 0.976 36 R HN 0.684 nan 8.270 nan 0.000 0.443 37 L N 1.684 122.897 121.223 -0.016 0.000 2.616 37 L HA 0.027 4.367 4.340 -0.001 0.000 0.229 37 L C 1.152 178.019 176.870 -0.004 0.000 1.110 37 L CA 0.357 55.189 54.840 -0.014 0.000 0.884 37 L CB 0.021 42.071 42.059 -0.016 0.000 1.115 37 L HN 0.571 nan 8.230 nan 0.000 0.481 38 D N -1.932 118.470 120.400 0.004 0.000 2.433 38 D HA -0.054 4.586 4.640 -0.001 0.000 0.211 38 D C 1.417 177.719 176.300 0.003 0.000 1.114 38 D CA 0.801 54.805 54.000 0.007 0.000 0.837 38 D CB 0.020 40.830 40.800 0.017 0.000 0.984 38 D HN 0.180 nan 8.370 nan 0.000 0.505 39 T N -2.867 111.686 114.554 -0.001 0.000 3.037 39 T HA 0.117 4.467 4.350 -0.001 0.000 0.251 39 T C 0.736 175.433 174.700 -0.005 0.000 1.079 39 T CA -0.055 62.043 62.100 -0.002 0.000 1.067 39 T CB 0.413 69.278 68.868 -0.004 0.000 0.948 39 T HN -0.031 nan 8.240 nan 0.000 0.496 40 E N 1.348 121.544 120.200 -0.006 0.000 2.283 40 E HA 0.287 4.636 4.350 -0.001 0.000 0.267 40 E C 0.547 177.144 176.600 -0.005 0.000 1.045 40 E CA -0.367 56.029 56.400 -0.007 0.000 0.884 40 E CB 1.407 31.102 29.700 -0.008 0.000 1.106 40 E HN 0.048 nan 8.360 nan 0.000 0.408 41 T N 1.321 115.872 114.554 -0.005 0.000 2.684 41 T HA -0.133 4.217 4.350 -0.001 0.000 0.267 41 T C 0.840 175.538 174.700 -0.003 0.000 1.036 41 T CA 1.235 63.333 62.100 -0.003 0.000 1.148 41 T CB 0.025 68.892 68.868 -0.002 0.000 0.863 41 T HN 0.332 nan 8.240 nan 0.000 0.436 42 E N 1.012 121.209 120.200 -0.004 0.000 2.335 42 E HA 0.351 4.701 4.350 -0.001 0.000 0.191 42 E C 1.365 177.961 176.600 -0.008 0.000 1.077 42 E CA 0.196 56.593 56.400 -0.004 0.000 1.010 42 E CB -0.470 29.228 29.700 -0.002 0.000 1.141 42 E HN 0.531 nan 8.360 nan 0.000 0.452 43 G N 0.923 109.718 108.800 -0.009 0.000 2.556 43 G HA2 -0.368 3.592 3.960 -0.001 0.000 0.283 43 G HA3 -0.368 3.592 3.960 -0.001 0.000 0.283 43 G C 0.237 175.126 174.900 -0.018 0.000 1.177 43 G CA -0.048 45.043 45.100 -0.014 0.000 0.978 43 G HN 0.202 nan 8.290 nan 0.000 0.554 44 V N 3.144 123.041 119.914 -0.028 0.000 2.539 44 V HA 0.263 4.383 4.120 -0.001 0.000 0.300 44 V C -1.292 174.792 176.094 -0.016 0.000 1.019 44 V CA 0.252 62.534 62.300 -0.031 0.000 1.160 44 V CB 0.240 32.035 31.823 -0.046 0.000 0.901 44 V HN 0.598 nan 8.190 nan 0.000 0.481 45 P HA 0.044 nan 4.420 nan 0.000 0.264 45 P C 0.947 178.250 177.300 0.006 0.000 1.193 45 P CA 0.303 63.403 63.100 0.000 0.000 0.763 45 P CB 0.621 32.324 31.700 0.004 0.000 0.810 46 S N 1.154 116.861 115.700 0.011 0.000 2.447 46 S HA -0.144 4.326 4.470 -0.001 0.000 0.233 46 S C 1.606 176.222 174.600 0.027 0.000 1.006 46 S CA 1.600 59.809 58.200 0.016 0.000 0.957 46 S CB -1.352 61.858 63.200 0.017 0.000 0.773 46 S HN 0.561 nan 8.310 nan 0.000 0.507 47 T N -0.219 114.353 114.554 0.031 0.000 2.857 47 T HA 0.231 4.580 4.350 -0.001 0.000 0.266 47 T C 2.025 176.754 174.700 0.049 0.000 1.048 47 T CA 0.884 63.010 62.100 0.043 0.000 1.139 47 T CB -0.827 68.068 68.868 0.044 0.000 0.874 47 T HN 0.527 nan 8.240 nan 0.000 0.455 48 A N 2.173 125.017 122.820 0.040 0.000 1.873 48 A HA 0.083 4.402 4.320 -0.001 0.000 0.215 48 A C 2.404 180.012 177.584 0.040 0.000 1.186 48 A CA 1.295 53.360 52.037 0.046 0.000 0.616 48 A CB -0.741 18.277 19.000 0.030 0.000 0.823 48 A HN 0.446 nan 8.150 nan 0.000 0.442 49 I N -0.008 120.577 120.570 0.025 0.000 2.118 49 I HA -0.248 3.922 4.170 -0.001 0.000 0.241 49 I C 2.497 178.634 176.117 0.033 0.000 1.070 49 I CA 1.696 63.008 61.300 0.019 0.000 1.327 49 I CB -1.374 36.631 38.000 0.008 0.000 1.034 49 I HN 0.366 nan 8.210 nan 0.000 0.405 50 R N 0.130 120.656 120.500 0.044 0.000 2.189 50 R HA -0.156 4.184 4.340 -0.001 0.000 0.223 50 R C 2.093 178.439 176.300 0.076 0.000 1.092 50 R CA 0.836 56.974 56.100 0.063 0.000 0.989 50 R CB -0.136 30.204 30.300 0.066 0.000 0.876 50 R HN 0.510 nan 8.270 nan 0.000 0.457 51 E N 0.896 121.140 120.200 0.073 0.000 2.102 51 E HA -0.052 4.297 4.350 -0.001 0.000 0.190 51 E C 1.923 178.559 176.600 0.060 0.000 0.971 51 E CA 0.334 56.785 56.400 0.085 0.000 0.821 51 E CB 0.166 29.938 29.700 0.121 0.000 0.777 51 E HN 0.203 nan 8.360 nan 0.000 0.460 52 I N 0.882 121.481 120.570 0.048 0.000 2.091 52 I HA -0.299 3.870 4.170 -0.001 0.000 0.239 52 I C 2.332 178.458 176.117 0.015 0.000 1.061 52 I CA 1.215 62.524 61.300 0.016 0.000 1.317 52 I CB -0.254 37.752 38.000 0.009 0.000 1.031 52 I HN 0.048 nan 8.210 nan 0.000 0.401 53 S N 0.485 116.206 115.700 0.035 0.000 2.474 53 S HA -0.106 4.363 4.470 -0.001 0.000 0.235 53 S C 1.662 176.328 174.600 0.110 0.000 0.997 53 S CA 0.780 59.012 58.200 0.053 0.000 0.949 53 S CB -0.195 63.029 63.200 0.041 0.000 0.766 53 S HN 0.287 nan 8.310 nan 0.000 0.517 54 L N 1.509 122.787 121.223 0.090 0.000 2.084 54 L HA 0.231 4.571 4.340 -0.001 0.000 0.202 54 L C 1.804 178.656 176.870 -0.030 0.000 1.074 54 L CA 1.546 56.433 54.840 0.078 0.000 0.757 54 L CB -0.866 41.204 42.059 0.019 0.000 0.918 54 L HN 0.228 nan 8.230 nan 0.000 0.444 55 L N -0.238 120.937 121.223 -0.081 0.000 2.083 55 L HA -0.213 4.127 4.340 -0.001 0.000 0.209 55 L C 2.582 179.408 176.870 -0.074 0.000 1.083 55 L CA 1.454 56.214 54.840 -0.133 0.000 0.752 55 L CB -0.567 41.432 42.059 -0.100 0.000 0.899 55 L HN 0.306 nan 8.230 nan 0.000 0.433 56 K N 0.733 121.117 120.400 -0.026 0.000 2.074 56 K HA -0.244 4.076 4.320 -0.001 0.000 0.209 56 K C 2.182 178.804 176.600 0.036 0.000 1.048 56 K CA 1.997 58.282 56.287 -0.004 0.000 0.926 56 K CB -0.091 32.417 32.500 0.013 0.000 0.713 56 K HN 0.361 nan 8.250 nan 0.000 0.444 57 E N 0.552 120.802 120.200 0.083 0.000 2.347 57 E HA 0.001 4.351 4.350 -0.001 0.000 0.196 57 E C 0.751 177.424 176.600 0.121 0.000 1.008 57 E CA 0.948 57.449 56.400 0.169 0.000 0.852 57 E CB -0.501 29.379 29.700 0.300 0.000 0.783 57 E HN 0.342 nan 8.360 nan 0.000 0.505 58 L N 2.260 123.482 121.223 -0.002 0.000 2.397 58 L HA 0.281 4.621 4.340 -0.001 0.000 0.263 58 L C -0.009 176.781 176.870 -0.133 0.000 1.136 58 L CA -0.518 54.294 54.840 -0.047 0.000 1.019 58 L CB 0.384 42.325 42.059 -0.197 0.000 1.352 58 L HN 0.141 nan 8.230 nan 0.000 0.420 59 N N 2.668 121.284 118.700 -0.139 0.000 2.699 59 N HA 0.166 4.906 4.740 -0.001 0.000 0.232 59 N C -1.330 173.904 175.510 -0.461 0.000 1.027 59 N CA -0.269 52.660 53.050 -0.202 0.000 0.920 59 N CB 0.476 38.927 38.487 -0.061 0.000 1.148 59 N HN 0.555 nan 8.380 nan 0.000 0.509 60 H N 2.933 121.630 119.070 -0.622 0.000 2.954 60 H HA 0.356 4.912 4.556 -0.000 0.000 0.361 60 H C -1.842 173.279 175.328 -0.346 0.000 1.122 60 H CA -1.293 54.346 56.048 -0.681 0.000 1.217 60 H CB 2.140 31.211 29.762 -1.152 0.000 1.776 60 H HN 0.214 nan 8.280 nan 0.000 0.533 61 P HA -0.189 nan 4.420 nan 0.000 0.220 61 P C 0.190 177.455 177.300 -0.059 0.000 1.144 61 P CA 1.134 64.105 63.100 -0.216 0.000 0.800 61 P CB 0.418 31.957 31.700 -0.268 0.000 0.772 62 N N -0.267 118.532 118.700 0.166 0.000 2.313 62 N HA 0.184 4.924 4.740 -0.001 0.000 0.207 62 N C 0.321 175.847 175.510 0.027 0.000 1.141 62 N CA 0.208 53.319 53.050 0.102 0.000 0.830 62 N CB 0.421 38.978 38.487 0.116 0.000 1.008 62 N HN 0.317 nan 8.380 nan 0.000 0.481 63 I N 0.532 121.116 120.570 0.024 0.000 2.534 63 I HA 0.172 4.341 4.170 -0.001 0.000 0.288 63 I C -0.086 176.062 176.117 0.053 0.000 1.077 63 I CA -0.959 60.373 61.300 0.054 0.000 1.051 63 I CB 2.747 40.765 38.000 0.031 0.000 1.234 63 I HN -0.361 nan 8.210 nan 0.000 0.425 64 V N 5.957 125.937 119.914 0.109 0.000 2.479 64 V HA -0.108 4.012 4.120 -0.001 0.000 0.284 64 V C 0.777 176.960 176.094 0.149 0.000 0.981 64 V CA 0.323 62.697 62.300 0.124 0.000 1.139 64 V CB -0.357 31.565 31.823 0.165 0.000 0.947 64 V HN 0.664 nan 8.190 nan 0.000 0.468 65 K N 5.199 125.638 120.400 0.065 0.000 2.383 65 K HA 0.225 4.544 4.320 -0.001 0.000 0.286 65 K C -0.312 176.268 176.600 -0.033 0.000 1.051 65 K CA -0.694 55.595 56.287 0.004 0.000 0.974 65 K CB 0.596 33.079 32.500 -0.030 0.000 0.968 65 K HN 0.570 nan 8.250 nan 0.000 0.475 66 L N 6.128 127.259 121.223 -0.154 0.000 2.361 66 L HA 0.089 4.429 4.340 -0.001 0.000 0.278 66 L C 0.424 177.157 176.870 -0.228 0.000 1.113 66 L CA 0.349 54.937 54.840 -0.420 0.000 0.849 66 L CB 0.581 42.374 42.059 -0.443 0.000 1.155 66 L HN 0.838 nan 8.230 nan 0.000 0.452 67 L N 3.006 124.111 121.223 -0.198 0.000 2.202 67 L HA 0.322 4.662 4.340 -0.001 0.000 0.205 67 L C 0.102 176.934 176.870 -0.063 0.000 1.083 67 L CA 0.364 55.156 54.840 -0.080 0.000 0.790 67 L CB -0.038 42.015 42.059 -0.009 0.000 0.942 67 L HN 0.713 nan 8.230 nan 0.000 0.452 68 D N -2.376 117.969 120.400 -0.092 0.000 2.694 68 D HA 0.349 4.989 4.640 -0.001 0.000 0.260 68 D C -1.576 174.697 176.300 -0.046 0.000 1.250 68 D CA -0.254 53.724 54.000 -0.037 0.000 0.763 68 D CB 2.140 42.961 40.800 0.034 0.000 1.311 68 D HN -0.327 nan 8.370 nan 0.000 0.420 69 V N 2.349 122.263 119.914 0.001 0.000 2.482 69 V HA 0.529 4.649 4.120 -0.001 0.000 0.295 69 V C -0.218 175.928 176.094 0.085 0.000 1.026 69 V CA -0.543 61.775 62.300 0.031 0.000 0.856 69 V CB 1.266 33.096 31.823 0.011 0.000 1.001 69 V HN 0.450 nan 8.190 nan 0.000 0.424 70 I N 4.195 124.849 120.570 0.139 0.000 2.441 70 I HA 0.463 4.633 4.170 -0.001 0.000 0.295 70 I C -0.246 176.024 176.117 0.254 0.000 0.994 70 I CA -0.570 60.836 61.300 0.177 0.000 1.144 70 I CB 1.767 39.869 38.000 0.170 0.000 1.314 70 I HN 0.682 nan 8.210 nan 0.000 0.445 71 H N 4.888 124.023 119.070 0.109 0.000 2.595 71 H HA 0.394 4.949 4.556 -0.001 0.000 0.313 71 H C -1.475 173.915 175.328 0.104 0.000 1.023 71 H CA -0.226 55.877 56.048 0.091 0.000 1.218 71 H CB 1.485 31.277 29.762 0.051 0.000 1.403 71 H HN 0.558 nan 8.280 nan 0.000 0.477 72 T N 4.346 118.897 114.554 -0.005 0.000 2.879 72 T HA 0.215 4.565 4.350 -0.001 0.000 0.290 72 T C 0.127 174.793 174.700 -0.056 0.000 0.993 72 T CA 0.042 62.077 62.100 -0.109 0.000 0.975 72 T CB 0.937 69.852 68.868 0.078 0.000 0.981 72 T HN 1.031 nan 8.240 nan 0.000 0.439 73 E N 2.741 122.859 120.200 -0.136 0.000 3.867 73 E HA -0.292 4.058 4.350 -0.001 0.000 0.227 73 E C -0.040 176.596 176.600 0.059 0.000 1.216 73 E CA 1.811 58.197 56.400 -0.022 0.000 2.109 73 E CB -1.026 28.688 29.700 0.024 0.000 1.809 73 E HN 0.765 nan 8.360 nan 0.000 0.324 74 N N 1.476 120.224 118.700 0.079 0.000 2.301 74 N HA 0.240 4.980 4.740 -0.001 0.000 0.247 74 N C -0.775 174.770 175.510 0.058 0.000 1.347 74 N CA 0.024 53.128 53.050 0.090 0.000 0.844 74 N CB 0.720 39.238 38.487 0.052 0.000 1.332 74 N HN 0.149 nan 8.380 nan 0.000 0.494 75 K N 0.104 120.540 120.400 0.060 0.000 2.400 75 K HA 0.594 4.913 4.320 -0.001 0.000 0.246 75 K C -1.632 174.963 176.600 -0.008 0.000 0.995 75 K CA -0.947 55.297 56.287 -0.072 0.000 0.840 75 K CB 2.381 34.721 32.500 -0.266 0.000 1.293 75 K HN 0.002 nan 8.250 nan 0.000 0.445 76 L N 2.139 123.272 121.223 -0.150 0.000 2.457 76 L HA 0.384 4.724 4.340 -0.001 0.000 0.266 76 L C -1.884 174.925 176.870 -0.102 0.000 0.979 76 L CA -0.284 54.542 54.840 -0.023 0.000 0.857 76 L CB 0.810 42.866 42.059 -0.006 0.000 1.213 76 L HN 0.496 nan 8.230 nan 0.000 0.418 77 Y N 5.137 125.481 120.300 0.073 0.000 2.313 77 Y HA 0.470 5.020 4.550 -0.000 0.000 0.332 77 Y C -0.112 175.808 175.900 0.034 0.000 1.071 77 Y CA -0.637 57.494 58.100 0.052 0.000 1.169 77 Y CB 1.192 39.650 38.460 -0.003 0.000 1.192 77 Y HN 0.281 nan 8.280 nan 0.000 0.487 78 L N 5.227 126.583 121.223 0.222 0.000 2.265 78 L HA 0.340 4.680 4.340 -0.001 0.000 0.289 78 L C -0.627 176.308 176.870 0.109 0.000 1.033 78 L CA -0.686 54.230 54.840 0.128 0.000 0.814 78 L CB 1.048 43.286 42.059 0.298 0.000 1.203 78 L HN 0.401 nan 8.230 nan 0.000 0.423 79 V N 5.163 125.013 119.914 -0.107 0.000 2.348 79 V HA 0.355 4.475 4.120 -0.001 0.000 0.270 79 V C -0.096 175.888 176.094 -0.183 0.000 1.037 79 V CA -0.280 61.966 62.300 -0.089 0.000 0.872 79 V CB 0.672 32.429 31.823 -0.110 0.000 1.002 79 V HN 0.376 nan 8.190 nan 0.000 0.464 80 F N 2.637 122.604 119.950 0.028 0.000 2.480 80 F HA 0.430 4.956 4.527 -0.001 0.000 0.329 80 F C 0.839 176.672 175.800 0.055 0.000 1.091 80 F CA -1.047 56.976 58.000 0.038 0.000 0.972 80 F CB 1.395 40.418 39.000 0.037 0.000 1.150 80 F HN 0.608 nan 8.300 nan 0.000 0.467 81 E N 2.108 122.432 120.200 0.207 0.000 2.529 81 E HA -0.052 4.298 4.350 -0.001 0.000 0.259 81 E C -0.999 175.692 176.600 0.151 0.000 0.966 81 E CA -0.191 56.298 56.400 0.148 0.000 0.937 81 E CB 0.477 30.222 29.700 0.075 0.000 0.923 81 E HN 0.508 nan 8.360 nan 0.000 0.468 82 F N 3.856 123.827 119.950 0.035 0.000 2.427 82 F HA 0.319 4.845 4.527 -0.001 0.000 0.352 82 F C -1.024 174.709 175.800 -0.112 0.000 1.100 82 F CA -0.594 57.401 58.000 -0.007 0.000 1.191 82 F CB 0.533 39.540 39.000 0.011 0.000 1.128 82 F HN 0.411 nan 8.300 nan 0.000 0.533 83 L N 6.416 126.938 121.223 -1.168 0.000 2.346 83 L HA 0.326 4.666 4.340 -0.001 0.000 0.276 83 L C 0.730 176.888 176.870 -1.188 0.000 1.006 83 L CA -0.344 53.936 54.840 -0.933 0.000 0.817 83 L CB 1.744 43.498 42.059 -0.508 0.000 1.272 83 L HN 0.712 nan 8.230 nan 0.000 0.421 84 H N 0.778 119.647 119.070 -0.334 0.000 2.319 84 H HA -0.138 4.417 4.556 -0.001 0.000 0.297 84 H C 0.076 175.366 175.328 -0.064 0.000 1.097 84 H CA 1.725 57.757 56.048 -0.027 0.000 1.285 84 H CB 0.077 29.895 29.762 0.093 0.000 1.368 84 H HN 0.634 nan 8.280 nan 0.000 0.495 85 Q N 0.105 119.903 119.800 -0.004 0.000 2.829 85 Q HA 0.172 4.511 4.340 -0.001 0.000 0.296 85 Q C -1.853 174.125 176.000 -0.036 0.000 0.893 85 Q CA -0.886 54.917 55.803 -0.001 0.000 0.772 85 Q CB 1.327 30.118 28.738 0.088 0.000 1.489 85 Q HN 0.257 nan 8.270 nan 0.000 0.420 86 D N 0.222 120.607 120.400 -0.025 0.000 2.451 86 D HA 0.257 4.897 4.640 -0.001 0.000 0.259 86 D C 0.549 176.868 176.300 0.033 0.000 1.201 86 D CA -0.850 53.128 54.000 -0.037 0.000 1.028 86 D CB 0.813 41.578 40.800 -0.058 0.000 1.095 86 D HN 0.465 nan 8.370 nan 0.000 0.539 87 L N -0.805 120.430 121.223 0.020 0.000 2.610 87 L HA 0.077 4.417 4.340 -0.001 0.000 0.232 87 L C 1.635 178.606 176.870 0.168 0.000 1.149 87 L CA 1.063 55.977 54.840 0.122 0.000 0.872 87 L CB -0.448 41.651 42.059 0.068 0.000 0.992 87 L HN 0.369 nan 8.230 nan 0.000 0.447 88 K N -0.601 119.856 120.400 0.094 0.000 2.166 88 K HA -0.024 4.296 4.320 -0.001 0.000 0.201 88 K C 1.887 178.544 176.600 0.095 0.000 1.052 88 K CA 1.061 57.395 56.287 0.080 0.000 0.969 88 K CB 0.089 32.604 32.500 0.025 0.000 0.761 88 K HN 0.043 nan 8.250 nan 0.000 0.459 89 K N 0.333 120.795 120.400 0.104 0.000 1.965 89 K HA -0.130 4.190 4.320 -0.001 0.000 0.214 89 K C 2.023 178.695 176.600 0.120 0.000 1.046 89 K CA 1.624 57.969 56.287 0.097 0.000 0.944 89 K CB -1.096 31.466 32.500 0.104 0.000 0.726 89 K HN 0.223 nan 8.250 nan 0.000 0.441 90 F N 1.705 121.685 119.950 0.050 0.000 2.167 90 F HA -0.292 4.235 4.527 -0.001 0.000 0.301 90 F C 2.166 177.993 175.800 0.046 0.000 1.066 90 F CA 1.724 59.758 58.000 0.057 0.000 1.285 90 F CB -0.120 38.937 39.000 0.096 0.000 1.032 90 F HN -0.004 nan 8.300 nan 0.000 0.495 91 M N -0.566 119.058 119.600 0.040 0.000 2.191 91 M HA -0.123 4.357 4.480 -0.001 0.000 0.262 91 M C 1.944 178.193 176.300 -0.086 0.000 1.083 91 M CA 1.289 56.553 55.300 -0.060 0.000 1.154 91 M CB -0.566 32.102 32.600 0.112 0.000 1.344 91 M HN -0.003 nan 8.290 nan 0.000 0.431 92 D N 1.297 121.687 120.400 -0.016 0.000 2.137 92 D HA -0.125 4.514 4.640 -0.001 0.000 0.193 92 D C 1.033 177.299 176.300 -0.057 0.000 0.993 92 D CA 1.558 55.548 54.000 -0.016 0.000 0.846 92 D CB -0.247 40.559 40.800 0.010 0.000 0.990 92 D HN 0.284 nan 8.370 nan 0.000 0.448 93 A N -0.077 122.707 122.820 -0.060 0.000 3.004 93 A HA 0.264 4.584 4.320 -0.001 0.000 0.252 93 A C 0.925 178.419 177.584 -0.151 0.000 1.802 93 A CA 0.947 52.939 52.037 -0.074 0.000 1.424 93 A CB -0.452 18.528 19.000 -0.034 0.000 1.005 93 A HN 0.216 nan 8.150 nan 0.000 0.631 94 S N -2.155 113.429 115.700 -0.193 0.000 3.172 94 S HA 0.164 4.634 4.470 -0.001 0.000 0.150 94 S C 1.316 175.781 174.600 -0.226 0.000 0.815 94 S CA 1.119 59.157 58.200 -0.271 0.000 1.474 94 S CB -1.241 61.624 63.200 -0.558 0.000 1.136 94 S HN 1.327 nan 8.310 nan 0.000 0.638 95 A N 2.867 125.596 122.820 -0.153 0.000 1.873 95 A HA 0.057 4.377 4.320 -0.001 0.000 0.218 95 A C 1.971 179.505 177.584 -0.083 0.000 1.193 95 A CA 1.933 53.909 52.037 -0.102 0.000 0.629 95 A CB -1.210 17.754 19.000 -0.060 0.000 0.826 95 A HN 0.666 nan 8.150 nan 0.000 0.447 96 L N -1.264 119.915 121.223 -0.072 0.000 1.980 96 L HA -0.285 4.054 4.340 -0.001 0.000 0.232 96 L C 2.835 179.672 176.870 -0.056 0.000 1.092 96 L CA 2.327 57.134 54.840 -0.056 0.000 0.808 96 L CB -1.246 40.783 42.059 -0.050 0.000 0.908 96 L HN 0.492 nan 8.230 nan 0.000 0.442 97 T N -1.365 113.149 114.554 -0.067 0.000 2.929 97 T HA 0.102 4.451 4.350 -0.001 0.000 0.271 97 T C 1.145 175.809 174.700 -0.060 0.000 1.085 97 T CA 1.153 63.218 62.100 -0.058 0.000 1.125 97 T CB -0.480 68.351 68.868 -0.061 0.000 0.874 97 T HN 0.737 nan 8.240 nan 0.000 0.494 98 G N 0.819 109.568 108.800 -0.085 0.000 2.536 98 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.277 98 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.277 98 G C -0.195 174.658 174.900 -0.078 0.000 1.155 98 G CA 0.091 45.148 45.100 -0.071 0.000 0.960 98 G HN 0.683 nan 8.290 nan 0.000 0.544 99 I N 2.342 122.913 120.570 0.000 0.000 2.599 99 I HA 0.289 4.459 4.170 -0.001 0.000 0.285 99 I C -2.295 173.861 176.117 0.066 0.000 1.168 99 I CA -1.492 59.852 61.300 0.074 0.000 1.060 99 I CB 2.500 40.601 38.000 0.170 0.000 1.249 99 I HN 0.406 nan 8.210 nan 0.000 0.442 100 P HA -0.061 nan 4.420 nan 0.000 0.259 100 P C 0.855 178.171 177.300 0.027 0.000 1.163 100 P CA 0.179 63.295 63.100 0.026 0.000 0.760 100 P CB 1.360 33.068 31.700 0.014 0.000 0.762 101 L N 6.346 127.589 121.223 0.032 0.000 1.978 101 L HA -0.152 4.188 4.340 -0.001 0.000 0.218 101 L C -0.759 176.115 176.870 0.007 0.000 1.075 101 L CA 2.356 57.227 54.840 0.053 0.000 0.767 101 L CB -1.946 40.144 42.059 0.052 0.000 0.890 101 L HN 0.301 nan 8.230 nan 0.000 0.434 102 P HA -0.223 nan 4.420 nan 0.000 0.220 102 P C 1.384 178.653 177.300 -0.052 0.000 1.142 102 P CA 1.293 64.353 63.100 -0.066 0.000 0.801 102 P CB -0.022 31.640 31.700 -0.062 0.000 0.764 103 L N -1.161 120.025 121.223 -0.063 0.000 2.062 103 L HA -0.003 4.337 4.340 -0.001 0.000 0.202 103 L C 2.204 179.008 176.870 -0.109 0.000 1.079 103 L CA 1.370 56.113 54.840 -0.161 0.000 0.755 103 L CB -1.162 40.741 42.059 -0.261 0.000 0.913 103 L HN -0.171 nan 8.230 nan 0.000 0.445 104 I N -0.162 120.394 120.570 -0.023 0.000 2.182 104 I HA -0.457 3.713 4.170 -0.001 0.000 0.248 104 I C 2.474 178.680 176.117 0.148 0.000 1.073 104 I CA 1.669 63.033 61.300 0.107 0.000 1.335 104 I CB -0.407 37.729 38.000 0.227 0.000 1.031 104 I HN 0.359 nan 8.210 nan 0.000 0.420 105 K N -0.030 120.442 120.400 0.120 0.000 1.985 105 K HA -0.188 4.131 4.320 -0.001 0.000 0.210 105 K C 2.301 179.103 176.600 0.336 0.000 1.047 105 K CA 1.800 58.179 56.287 0.155 0.000 0.932 105 K CB -0.397 32.020 32.500 -0.138 0.000 0.716 105 K HN 0.199 nan 8.250 nan 0.000 0.439 106 S N 0.294 116.114 115.700 0.200 0.000 2.414 106 S HA -0.235 4.235 4.470 -0.001 0.000 0.225 106 S C 1.936 176.738 174.600 0.337 0.000 1.041 106 S CA 1.552 59.894 58.200 0.238 0.000 1.114 106 S CB -0.546 62.745 63.200 0.153 0.000 1.064 106 S HN 0.255 nan 8.310 nan 0.000 0.420 107 Y N 1.112 121.447 120.300 0.060 0.000 2.172 107 Y HA -0.181 4.368 4.550 -0.001 0.000 0.280 107 Y C 2.304 178.220 175.900 0.025 0.000 1.209 107 Y CA 1.372 59.478 58.100 0.010 0.000 1.171 107 Y CB -1.058 37.381 38.460 -0.034 0.000 0.965 107 Y HN 0.325 nan 8.280 nan 0.000 0.520 108 L N -1.351 120.015 121.223 0.239 0.000 2.095 108 L HA -0.124 4.216 4.340 -0.001 0.000 0.204 108 L C 2.232 179.186 176.870 0.139 0.000 1.080 108 L CA 1.378 56.301 54.840 0.139 0.000 0.759 108 L CB -1.036 41.066 42.059 0.072 0.000 0.914 108 L HN 0.163 nan 8.230 nan 0.000 0.439 109 F N 0.020 119.995 119.950 0.042 0.000 2.161 109 F HA -0.272 4.254 4.527 -0.001 0.000 0.300 109 F C 2.406 178.078 175.800 -0.213 0.000 1.089 109 F CA 1.820 59.599 58.000 -0.368 0.000 1.282 109 F CB -0.045 38.739 39.000 -0.361 0.000 1.010 109 F HN 0.226 nan 8.300 nan 0.000 0.485 110 Q N 0.214 120.015 119.800 0.002 0.000 2.046 110 Q HA -0.179 4.161 4.340 -0.001 0.000 0.200 110 Q C 2.369 178.274 176.000 -0.158 0.000 0.975 110 Q CA 1.827 57.585 55.803 -0.075 0.000 0.836 110 Q CB -0.373 28.354 28.738 -0.018 0.000 0.896 110 Q HN 0.469 nan 8.270 nan 0.000 0.428 111 L N 0.245 121.382 121.223 -0.143 0.000 2.012 111 L HA -0.209 4.131 4.340 -0.001 0.000 0.210 111 L C 2.064 178.814 176.870 -0.201 0.000 1.073 111 L CA 0.719 55.461 54.840 -0.163 0.000 0.748 111 L CB -0.464 41.514 42.059 -0.136 0.000 0.891 111 L HN 0.241 nan 8.230 nan 0.000 0.431 112 L N -0.470 120.619 121.223 -0.225 0.000 2.551 112 L HA -0.182 4.158 4.340 -0.001 0.000 0.230 112 L C 2.455 179.126 176.870 -0.331 0.000 1.163 112 L CA 1.436 56.120 54.840 -0.260 0.000 0.826 112 L CB -0.762 41.128 42.059 -0.281 0.000 0.943 112 L HN 0.330 nan 8.230 nan 0.000 0.452 113 Q N -1.622 117.972 119.800 -0.343 0.000 2.287 113 Q HA 0.074 4.414 4.340 -0.001 0.000 0.201 113 Q C 2.249 178.014 176.000 -0.391 0.000 0.946 113 Q CA 0.915 56.531 55.803 -0.313 0.000 0.868 113 Q CB -0.249 28.362 28.738 -0.211 0.000 0.967 113 Q HN 0.518 nan 8.270 nan 0.000 0.516 114 G N 1.306 109.893 108.800 -0.356 0.000 2.408 114 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.217 114 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.217 114 G C 1.412 176.156 174.900 -0.260 0.000 1.150 114 G CA 0.390 45.246 45.100 -0.406 0.000 0.776 114 G HN 0.161 nan 8.290 nan 0.000 0.542 115 L N 1.268 122.335 121.223 -0.259 0.000 2.083 115 L HA 0.163 4.503 4.340 -0.001 0.000 0.209 115 L C 3.068 179.614 176.870 -0.540 0.000 1.083 115 L CA 1.953 56.581 54.840 -0.353 0.000 0.752 115 L CB -0.546 41.315 42.059 -0.330 0.000 0.899 115 L HN 0.233 nan 8.230 nan 0.000 0.433 116 A N -1.346 121.256 122.820 -0.364 0.000 1.930 116 A HA -0.246 4.074 4.320 -0.001 0.000 0.217 116 A C 2.265 179.763 177.584 -0.143 0.000 1.175 116 A CA 1.669 53.553 52.037 -0.255 0.000 0.627 116 A CB -1.058 17.838 19.000 -0.174 0.000 0.815 116 A HN 0.500 nan 8.150 nan 0.000 0.443 117 F N 0.146 119.914 119.950 -0.303 0.000 2.134 117 F HA -0.223 4.304 4.527 -0.000 0.000 0.299 117 F C 2.499 178.227 175.800 -0.120 0.000 1.097 117 F CA 1.677 59.541 58.000 -0.227 0.000 1.264 117 F CB -0.446 38.262 39.000 -0.486 0.000 1.001 117 F HN 0.305 nan 8.300 nan 0.000 0.479 118 C N 0.231 119.568 119.300 0.061 0.000 2.413 118 C HA -0.243 4.217 4.460 -0.001 0.000 0.278 118 C C 2.662 177.751 174.990 0.165 0.000 1.224 118 C CA 1.713 60.801 59.018 0.117 0.000 1.732 118 C CB -1.685 26.181 27.740 0.209 0.000 2.050 118 C HN 0.536 nan 8.230 nan 0.000 0.463 119 H N -0.977 118.107 119.070 0.023 0.000 2.457 119 H HA -0.134 4.422 4.556 -0.000 0.000 0.297 119 H C 2.301 177.613 175.328 -0.027 0.000 1.092 119 H CA 1.048 57.099 56.048 0.004 0.000 1.309 119 H CB -0.083 29.687 29.762 0.013 0.000 1.382 119 H HN 0.368 nan 8.280 nan 0.000 0.535 120 S N -0.298 115.447 115.700 0.075 0.000 2.607 120 S HA -0.055 4.415 4.470 -0.001 0.000 0.224 120 S C 0.376 174.930 174.600 -0.076 0.000 0.969 120 S CA 0.391 58.578 58.200 -0.021 0.000 0.927 120 S CB -0.015 63.127 63.200 -0.096 0.000 0.772 120 S HN 0.452 nan 8.310 nan 0.000 0.533 121 H N 0.518 119.474 119.070 -0.190 0.000 2.575 121 H HA 0.404 4.960 4.556 -0.001 0.000 0.256 121 H C -0.120 175.024 175.328 -0.307 0.000 1.162 121 H CA -0.428 55.492 56.048 -0.214 0.000 0.969 121 H CB 0.168 29.800 29.762 -0.217 0.000 1.796 121 H HN 0.079 nan 8.280 nan 0.000 0.607 122 R N 0.235 120.658 120.500 -0.129 0.000 3.188 122 R HA -0.113 4.227 4.340 -0.001 0.000 0.247 122 R C -1.143 174.986 176.300 -0.284 0.000 0.918 122 R CA 0.386 56.373 56.100 -0.188 0.000 0.629 122 R CB -2.058 28.128 30.300 -0.190 0.000 1.087 122 R HN 0.044 nan 8.270 nan 0.000 0.462 123 V N 2.227 122.072 119.914 -0.115 0.000 2.569 123 V HA 0.429 4.549 4.120 -0.001 0.000 0.301 123 V C 0.198 176.361 176.094 0.114 0.000 1.044 123 V CA -0.693 61.578 62.300 -0.048 0.000 0.874 123 V CB 2.244 34.053 31.823 -0.024 0.000 1.002 123 V HN 0.201 nan 8.190 nan 0.000 0.424 124 L N 3.935 125.214 121.223 0.094 0.000 2.307 124 L HA 0.537 4.877 4.340 -0.001 0.000 0.284 124 L C 1.306 178.300 176.870 0.206 0.000 1.023 124 L CA -0.708 54.213 54.840 0.135 0.000 0.810 124 L CB 1.470 43.573 42.059 0.074 0.000 1.231 124 L HN 0.728 nan 8.230 nan 0.000 0.423 125 H N 4.181 123.347 119.070 0.160 0.000 2.307 125 H HA -0.026 4.530 4.556 -0.001 0.000 0.303 125 H C 0.785 176.153 175.328 0.068 0.000 1.073 125 H CA 1.720 57.802 56.048 0.057 0.000 1.338 125 H CB 0.517 30.216 29.762 -0.105 0.000 1.389 125 H HN 0.660 nan 8.280 nan 0.000 0.503 126 R N -0.558 120.127 120.500 0.308 0.000 3.954 126 R HA -0.195 4.145 4.340 -0.001 0.000 0.422 126 R C -0.449 176.067 176.300 0.359 0.000 1.091 126 R CA 1.181 57.456 56.100 0.291 0.000 1.168 126 R CB -1.647 28.776 30.300 0.204 0.000 1.752 126 R HN 0.371 nan 8.270 nan 0.000 0.547 127 D N -0.105 120.588 120.400 0.488 0.000 2.996 127 D HA 0.215 4.854 4.640 -0.001 0.000 0.343 127 D C -0.640 175.738 176.300 0.129 0.000 1.574 127 D CA -0.239 53.942 54.000 0.301 0.000 0.773 127 D CB 0.459 41.392 40.800 0.223 0.000 1.241 127 D HN 0.103 nan 8.370 nan 0.000 0.469 128 L N 2.021 123.208 121.223 -0.060 0.000 2.462 128 L HA 0.263 4.602 4.340 -0.001 0.000 0.272 128 L C 0.425 177.068 176.870 -0.378 0.000 1.166 128 L CA 0.589 55.209 54.840 -0.365 0.000 0.880 128 L CB 0.271 42.153 42.059 -0.296 0.000 1.142 128 L HN 0.136 nan 8.230 nan 0.000 0.473 129 K N 2.311 122.429 120.400 -0.470 0.000 2.597 129 K HA 0.398 4.718 4.320 -0.001 0.000 0.282 129 K C -2.843 173.499 176.600 -0.430 0.000 0.975 129 K CA -1.565 54.297 56.287 -0.708 0.000 0.867 129 K CB 1.434 33.635 32.500 -0.498 0.000 1.465 129 K HN -0.104 nan 8.250 nan 0.000 0.417 130 P HA -0.187 nan 4.420 nan 0.000 0.216 130 P C 0.853 178.074 177.300 -0.132 0.000 1.150 130 P CA 1.396 64.398 63.100 -0.164 0.000 0.843 130 P CB 0.166 31.835 31.700 -0.052 0.000 0.787 131 Q N -0.516 119.203 119.800 -0.136 0.000 2.248 131 Q HA -0.172 4.168 4.340 -0.001 0.000 0.208 131 Q C 0.609 176.538 176.000 -0.118 0.000 0.984 131 Q CA 1.621 57.360 55.803 -0.107 0.000 0.875 131 Q CB -0.954 27.721 28.738 -0.106 0.000 0.910 131 Q HN 0.486 nan 8.270 nan 0.000 0.433 132 N N -1.123 117.485 118.700 -0.154 0.000 2.553 132 N HA 0.198 4.938 4.740 -0.001 0.000 0.298 132 N C -1.061 174.330 175.510 -0.198 0.000 1.596 132 N CA -0.046 52.911 53.050 -0.155 0.000 0.910 132 N CB 0.233 38.650 38.487 -0.118 0.000 1.336 132 N HN -0.014 nan 8.380 nan 0.000 0.497 133 L N 1.257 122.369 121.223 -0.186 0.000 2.417 133 L HA 0.443 4.783 4.340 -0.001 0.000 0.259 133 L C -0.526 176.235 176.870 -0.181 0.000 1.023 133 L CA -0.706 54.013 54.840 -0.202 0.000 0.901 133 L CB 1.027 42.962 42.059 -0.207 0.000 1.227 133 L HN 0.137 nan 8.230 nan 0.000 0.454 134 L N 3.990 125.102 121.223 -0.185 0.000 2.436 134 L HA 0.549 4.889 4.340 -0.001 0.000 0.265 134 L C 0.069 176.806 176.870 -0.222 0.000 1.168 134 L CA -0.427 54.301 54.840 -0.187 0.000 0.815 134 L CB 0.974 42.908 42.059 -0.208 0.000 1.109 134 L HN 0.504 nan 8.230 nan 0.000 0.462 135 I N -0.679 119.783 120.570 -0.180 0.000 2.865 135 I HA 0.612 4.782 4.170 -0.001 0.000 0.302 135 I C -1.159 174.927 176.117 -0.052 0.000 1.140 135 I CA -0.793 60.404 61.300 -0.171 0.000 1.021 135 I CB 2.356 40.261 38.000 -0.158 0.000 1.233 135 I HN 0.687 nan 8.210 nan 0.000 0.427 136 N N 0.854 119.556 118.700 0.004 0.000 2.966 136 N HA 0.337 5.076 4.740 -0.001 0.000 0.314 136 N C 0.504 176.169 175.510 0.259 0.000 1.397 136 N CA -0.089 53.082 53.050 0.201 0.000 0.776 136 N CB 0.540 39.003 38.487 -0.040 0.000 1.576 136 N HN 0.728 nan 8.380 nan 0.000 0.592 137 T N -3.394 111.371 114.554 0.352 0.000 3.155 137 T HA 0.033 4.383 4.350 -0.001 0.000 0.264 137 T C 0.577 175.343 174.700 0.110 0.000 1.160 137 T CA 0.984 63.176 62.100 0.153 0.000 1.075 137 T CB -0.427 68.487 68.868 0.077 0.000 0.921 137 T HN 0.622 nan 8.240 nan 0.000 0.533 138 E N 0.447 120.711 120.200 0.107 0.000 2.364 138 E HA 0.360 4.710 4.350 -0.001 0.000 0.196 138 E C 1.565 178.205 176.600 0.068 0.000 0.990 138 E CA 0.241 56.684 56.400 0.071 0.000 0.886 138 E CB 0.290 30.023 29.700 0.055 0.000 0.866 138 E HN 0.606 nan 8.360 nan 0.000 0.493 139 G N 1.022 109.875 108.800 0.089 0.000 2.175 139 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.182 139 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.182 139 G C 0.132 175.107 174.900 0.125 0.000 1.003 139 G CA -0.161 45.023 45.100 0.140 0.000 0.666 139 G HN 0.370 nan 8.290 nan 0.000 0.506 140 A N 0.453 123.285 122.820 0.020 0.000 2.289 140 A HA 0.769 5.088 4.320 -0.001 0.000 0.298 140 A C -0.008 177.453 177.584 -0.205 0.000 1.208 140 A CA -0.292 51.706 52.037 -0.065 0.000 0.845 140 A CB 0.642 19.613 19.000 -0.049 0.000 1.125 140 A HN 1.191 nan 8.150 nan 0.000 0.517 141 I N 2.928 123.289 120.570 -0.347 0.000 2.362 141 I HA 0.404 4.573 4.170 -0.001 0.000 0.289 141 I C -0.442 175.502 176.117 -0.287 0.000 0.994 141 I CA -0.511 60.497 61.300 -0.487 0.000 1.158 141 I CB 1.041 38.466 38.000 -0.958 0.000 1.315 141 I HN 0.682 nan 8.210 nan 0.000 0.451 142 K N 6.896 127.163 120.400 -0.220 0.000 2.185 142 K HA 0.549 4.868 4.320 -0.001 0.000 0.240 142 K C -1.033 175.488 176.600 -0.131 0.000 0.983 142 K CA -0.895 55.309 56.287 -0.138 0.000 0.873 142 K CB 2.128 34.575 32.500 -0.088 0.000 1.118 142 K HN 0.547 nan 8.250 nan 0.000 0.441 143 L N 1.762 122.944 121.223 -0.068 0.000 2.305 143 L HA 0.422 4.762 4.340 -0.001 0.000 0.281 143 L C -0.277 176.608 176.870 0.025 0.000 1.085 143 L CA -0.167 54.627 54.840 -0.076 0.000 0.813 143 L CB 1.181 43.239 42.059 -0.002 0.000 1.157 143 L HN 0.790 nan 8.230 nan 0.000 0.436 144 A N 2.315 125.080 122.820 -0.093 0.000 2.566 144 A HA 0.559 4.879 4.320 -0.001 0.000 0.292 144 A C -0.769 176.783 177.584 -0.053 0.000 1.112 144 A CA -0.427 51.613 52.037 0.005 0.000 0.707 144 A CB 1.388 20.354 19.000 -0.056 0.000 1.302 144 A HN 0.690 nan 8.150 nan 0.000 0.409 145 D N -1.039 119.384 120.400 0.039 0.000 3.187 145 D HA -0.139 4.501 4.640 -0.001 0.000 0.244 145 D C -0.780 175.469 176.300 -0.085 0.000 1.114 145 D CA 0.648 54.653 54.000 0.008 0.000 0.920 145 D CB -1.266 39.509 40.800 -0.040 0.000 0.970 145 D HN 0.435 nan 8.370 nan 0.000 0.418 146 F N 0.038 119.952 119.950 -0.059 0.000 2.757 146 F HA 0.339 4.865 4.527 -0.001 0.000 0.292 146 F C 2.242 177.958 175.800 -0.139 0.000 1.204 146 F CA 0.269 58.143 58.000 -0.209 0.000 1.417 146 F CB 0.212 39.166 39.000 -0.076 0.000 1.001 146 F HN 0.318 nan 8.300 nan 0.000 0.508 147 G N -0.120 108.686 108.800 0.011 0.000 2.448 147 G HA2 -0.147 3.813 3.960 -0.001 0.000 0.219 147 G HA3 -0.147 3.813 3.960 -0.001 0.000 0.219 147 G C 1.262 176.180 174.900 0.029 0.000 1.127 147 G CA 0.461 45.580 45.100 0.033 0.000 0.766 147 G HN 0.432 nan 8.290 nan 0.000 0.552 148 L N 0.480 121.697 121.223 -0.010 0.000 3.066 148 L HA 0.456 4.796 4.340 -0.001 0.000 0.265 148 L C 1.106 177.991 176.870 0.025 0.000 1.232 148 L CA -0.616 54.259 54.840 0.059 0.000 1.031 148 L CB 0.425 42.578 42.059 0.156 0.000 1.379 148 L HN 0.192 nan 8.230 nan 0.000 0.563 149 A N 0.704 123.516 122.820 -0.014 0.000 2.287 149 A HA 0.575 4.895 4.320 -0.001 0.000 0.273 149 A C -0.017 177.592 177.584 0.041 0.000 1.091 149 A CA -0.293 51.753 52.037 0.015 0.000 0.817 149 A CB 0.656 19.709 19.000 0.089 0.000 1.069 149 A HN 0.352 nan 8.150 nan 0.000 0.492 150 R N 0.087 120.611 120.500 0.040 0.000 2.437 150 R HA 0.594 4.934 4.340 -0.001 0.000 0.310 150 R C -0.917 175.384 176.300 0.001 0.000 0.955 150 R CA -0.148 55.962 56.100 0.017 0.000 0.851 150 R CB 1.412 31.705 30.300 -0.010 0.000 1.161 150 R HN 0.911 nan 8.270 nan 0.000 0.446 151 A N 3.485 126.311 122.820 0.009 0.000 2.356 151 A HA 0.500 4.820 4.320 -0.001 0.000 0.310 151 A C -0.353 177.255 177.584 0.040 0.000 1.075 151 A CA -0.618 51.357 52.037 -0.104 0.000 0.746 151 A CB 0.234 19.212 19.000 -0.036 0.000 1.221 151 A HN 0.915 nan 8.150 nan 0.000 0.443 152 F N 1.087 121.049 119.950 0.021 0.000 3.100 152 F HA -0.281 4.246 4.527 -0.001 0.000 0.284 152 F C 1.654 177.450 175.800 -0.006 0.000 0.875 152 F CA 1.563 59.566 58.000 0.005 0.000 1.039 152 F CB -1.415 37.587 39.000 0.003 0.000 1.111 152 F HN 1.862 nan 8.300 nan 0.000 0.575 153 G N -1.792 107.060 108.800 0.088 0.000 2.195 153 G HA2 -0.160 3.800 3.960 -0.001 0.000 0.246 153 G HA3 -0.160 3.800 3.960 -0.001 0.000 0.246 153 G C -0.121 174.802 174.900 0.038 0.000 0.984 153 G CA -0.182 44.943 45.100 0.042 0.000 0.633 153 G HN 0.746 nan 8.290 nan 0.000 0.525 154 V N 1.759 121.719 119.914 0.078 0.000 2.398 154 V HA 0.556 4.676 4.120 -0.001 0.000 0.286 154 V C -2.014 174.110 176.094 0.050 0.000 1.026 154 V CA -1.882 60.454 62.300 0.061 0.000 0.868 154 V CB 1.884 33.758 31.823 0.085 0.000 0.982 154 V HN 0.088 nan 8.190 nan 0.000 0.443 155 P HA 0.225 nan 4.420 nan 0.000 0.279 155 P C 0.811 178.137 177.300 0.043 0.000 1.239 155 P CA -0.156 62.956 63.100 0.020 0.000 0.789 155 P CB 1.201 32.899 31.700 -0.003 0.000 0.933 156 V N 2.728 122.673 119.914 0.052 0.000 2.548 156 V HA -0.042 4.077 4.120 -0.001 0.000 0.249 156 V C 0.986 177.115 176.094 0.059 0.000 1.055 156 V CA 1.560 63.897 62.300 0.062 0.000 1.065 156 V CB -0.741 31.126 31.823 0.073 0.000 0.681 156 V HN 0.581 nan 8.190 nan 0.000 0.462 157 R N -0.960 119.576 120.500 0.060 0.000 2.663 157 R HA 0.440 4.779 4.340 -0.001 0.000 0.267 157 R C -0.736 175.610 176.300 0.076 0.000 1.038 157 R CA -0.286 55.858 56.100 0.074 0.000 0.886 157 R CB 1.925 32.278 30.300 0.089 0.000 1.249 157 R HN 0.265 nan 8.270 nan 0.000 0.463 158 T N -1.877 112.729 114.554 0.086 0.000 2.881 158 T HA 0.286 4.636 4.350 -0.001 0.000 0.278 158 T C 1.195 176.011 174.700 0.194 0.000 0.982 158 T CA -0.702 61.444 62.100 0.076 0.000 0.989 158 T CB 0.834 69.727 68.868 0.043 0.000 1.058 158 T HN 0.517 nan 8.240 nan 0.000 0.529 159 Y N 0.528 120.845 120.300 0.029 0.000 2.145 159 Y HA -0.223 4.327 4.550 -0.001 0.000 0.286 159 Y C 3.403 179.297 175.900 -0.010 0.000 1.145 159 Y CA 1.107 59.217 58.100 0.016 0.000 1.148 159 Y CB -0.575 37.892 38.460 0.011 0.000 0.981 159 Y HN 0.962 nan 8.280 nan 0.000 0.507 160 T N -1.312 113.310 114.554 0.113 0.000 2.731 160 T HA -0.336 4.014 4.350 -0.001 0.000 0.263 160 T C 0.912 175.528 174.700 -0.140 0.000 1.033 160 T CA 2.154 64.207 62.100 -0.079 0.000 1.160 160 T CB -0.653 68.076 68.868 -0.232 0.000 0.849 160 T HN 0.377 nan 8.240 nan 0.000 0.469 161 H N 1.425 120.534 119.070 0.065 0.000 2.490 161 H HA 0.431 4.986 4.556 -0.001 0.000 0.285 161 H C -0.344 175.003 175.328 0.031 0.000 1.127 161 H CA -0.320 55.751 56.048 0.039 0.000 0.993 161 H CB 0.131 29.914 29.762 0.034 0.000 1.653 161 H HN 0.593 nan 8.280 nan 0.000 0.557 162 E N 1.145 121.416 120.200 0.118 0.000 2.460 162 E HA 0.115 4.464 4.350 -0.001 0.000 0.249 162 E C 0.052 176.649 176.600 -0.004 0.000 0.962 162 E CA -0.660 55.776 56.400 0.061 0.000 0.787 162 E CB 2.303 32.047 29.700 0.075 0.000 1.341 162 E HN -0.066 nan 8.360 nan 0.000 0.407 163 V N 2.716 122.630 119.914 0.000 0.000 3.191 163 V HA -0.186 3.934 4.120 -0.001 0.000 0.246 163 V C 1.205 177.264 176.094 -0.059 0.000 0.951 163 V CA 0.571 62.857 62.300 -0.023 0.000 1.115 163 V CB -1.979 29.832 31.823 -0.020 0.000 0.774 163 V HN 0.447 nan 8.190 nan 0.000 0.470 164 V N 2.153 122.014 119.914 -0.088 0.000 2.814 164 V HA 0.207 4.327 4.120 -0.001 0.000 0.307 164 V C 0.763 176.799 176.094 -0.097 0.000 1.089 164 V CA 0.568 62.785 62.300 -0.138 0.000 1.212 164 V CB 1.018 32.733 31.823 -0.178 0.000 0.912 164 V HN 0.788 nan 8.190 nan 0.000 0.497 165 T N 5.127 119.619 114.554 -0.104 0.000 3.331 165 T HA 0.436 4.786 4.350 -0.001 0.000 0.381 165 T C 0.723 175.407 174.700 -0.026 0.000 1.656 165 T CA -0.470 61.559 62.100 -0.119 0.000 1.453 165 T CB -0.409 68.364 68.868 -0.158 0.000 1.066 165 T HN 0.666 nan 8.240 nan 0.000 0.655 166 L N 1.678 122.935 121.223 0.057 0.000 2.551 166 L HA -0.016 4.324 4.340 -0.001 0.000 0.230 166 L C 1.577 178.600 176.870 0.256 0.000 1.163 166 L CA 0.713 55.632 54.840 0.131 0.000 0.826 166 L CB -0.398 41.718 42.059 0.096 0.000 0.943 166 L HN 0.628 nan 8.230 nan 0.000 0.452 167 W N -0.808 120.400 121.300 -0.154 0.000 2.468 167 W HA -0.141 4.519 4.660 -0.001 0.000 0.262 167 W C 1.476 177.724 176.519 -0.452 0.000 1.241 167 W CA 0.245 57.366 57.345 -0.374 0.000 1.232 167 W CB -1.106 27.946 29.460 -0.680 0.000 1.124 167 W HN 0.234 nan 8.180 nan 0.000 0.597 168 Y N -1.144 119.379 120.300 0.371 0.000 2.588 168 Y HA 0.300 4.850 4.550 -0.000 0.000 0.247 168 Y C 1.116 177.255 175.900 0.398 0.000 1.157 168 Y CA -1.049 57.277 58.100 0.378 0.000 1.215 168 Y CB -0.296 38.303 38.460 0.230 0.000 1.245 168 Y HN -0.372 nan 8.280 nan 0.000 0.534 169 R N 2.223 122.918 120.500 0.326 0.000 2.401 169 R HA 0.471 4.811 4.340 -0.001 0.000 0.299 169 R C 0.260 176.474 176.300 -0.144 0.000 1.064 169 R CA 0.006 56.173 56.100 0.113 0.000 1.000 169 R CB 0.346 30.649 30.300 0.004 0.000 0.973 169 R HN 0.255 nan 8.270 nan 0.000 0.438 170 A N 7.078 129.694 122.820 -0.340 0.000 2.498 170 A HA 0.171 4.491 4.320 -0.001 0.000 0.239 170 A C -1.443 175.721 177.584 -0.699 0.000 1.068 170 A CA -1.134 50.322 52.037 -0.970 0.000 0.766 170 A CB 0.093 18.827 19.000 -0.443 0.000 1.003 170 A HN 0.802 nan 8.150 nan 0.000 0.497 171 P HA -0.270 nan 4.420 nan 0.000 0.216 171 P C 1.095 178.444 177.300 0.081 0.000 1.150 171 P CA 1.830 64.763 63.100 -0.278 0.000 0.843 171 P CB 0.025 31.665 31.700 -0.101 0.000 0.787 172 E N 0.699 120.998 120.200 0.166 0.000 2.085 172 E HA -0.169 4.181 4.350 -0.001 0.000 0.194 172 E C 2.277 178.956 176.600 0.132 0.000 0.994 172 E CA 1.119 57.741 56.400 0.369 0.000 0.801 172 E CB -1.303 28.647 29.700 0.417 0.000 0.743 172 E HN 0.287 nan 8.360 nan 0.000 0.453 173 I N 1.044 121.580 120.570 -0.057 0.000 2.208 173 I HA -0.253 3.917 4.170 -0.001 0.000 0.245 173 I C 2.664 178.760 176.117 -0.034 0.000 1.097 173 I CA 1.041 62.248 61.300 -0.156 0.000 1.363 173 I CB -0.249 37.577 38.000 -0.289 0.000 1.051 173 I HN 0.064 nan 8.210 nan 0.000 0.413 174 L N 0.039 121.241 121.223 -0.036 0.000 2.376 174 L HA -0.119 4.221 4.340 -0.001 0.000 0.219 174 L C 1.932 178.836 176.870 0.056 0.000 1.133 174 L CA 0.730 55.561 54.840 -0.016 0.000 0.816 174 L CB -0.153 41.861 42.059 -0.075 0.000 0.933 174 L HN 0.287 nan 8.230 nan 0.000 0.449 175 L N -0.262 121.030 121.223 0.115 0.000 2.653 175 L HA 0.212 4.552 4.340 -0.001 0.000 0.231 175 L C 1.144 178.082 176.870 0.112 0.000 1.153 175 L CA 0.032 54.970 54.840 0.163 0.000 0.933 175 L CB -0.298 41.879 42.059 0.197 0.000 1.175 175 L HN 0.384 nan 8.230 nan 0.000 0.473 176 G N 0.650 109.503 108.800 0.089 0.000 2.323 176 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.292 176 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.292 176 G C 0.298 175.243 174.900 0.074 0.000 1.040 176 G CA 0.353 45.498 45.100 0.076 0.000 0.942 176 G HN 0.444 nan 8.290 nan 0.000 0.506 177 C N -0.295 119.077 119.300 0.122 0.000 2.637 177 C HA 0.513 4.972 4.460 -0.001 0.000 0.418 177 C C 1.884 176.911 174.990 0.062 0.000 1.319 177 C CA -0.023 59.065 59.018 0.117 0.000 1.949 177 C CB 0.212 28.088 27.740 0.227 0.000 2.639 177 C HN 0.594 nan 8.230 nan 0.000 0.594 178 K N 2.701 122.981 120.400 -0.201 0.000 2.426 178 K HA 0.068 4.388 4.320 -0.001 0.000 0.193 178 K C -0.456 175.666 176.600 -0.796 0.000 1.028 178 K CA 0.981 56.951 56.287 -0.529 0.000 1.047 178 K CB 0.169 32.223 32.500 -0.744 0.000 0.821 178 K HN 0.840 nan 8.250 nan 0.000 0.513 179 Y N -0.100 120.205 120.300 0.008 0.000 2.672 179 Y HA 0.146 4.695 4.550 -0.001 0.000 0.272 179 Y C -0.483 175.403 175.900 -0.023 0.000 1.055 179 Y CA -1.664 56.400 58.100 -0.060 0.000 1.151 179 Y CB -0.366 38.086 38.460 -0.013 0.000 1.190 179 Y HN -0.014 nan 8.280 nan 0.000 0.574 180 Y N -1.406 118.951 120.300 0.095 0.000 2.425 180 Y HA 0.594 5.143 4.550 -0.001 0.000 0.331 180 Y C 0.388 176.317 175.900 0.048 0.000 1.157 180 Y CA -0.413 57.737 58.100 0.084 0.000 1.372 180 Y CB 0.827 39.322 38.460 0.059 0.000 1.253 180 Y HN 0.076 nan 8.280 nan 0.000 0.536 181 S N 0.500 116.310 115.700 0.185 0.000 4.094 181 S HA 0.186 4.656 4.470 -0.001 0.000 0.236 181 S C 1.444 176.073 174.600 0.049 0.000 1.056 181 S CA -0.026 58.209 58.200 0.057 0.000 1.564 181 S CB 0.204 63.406 63.200 0.004 0.000 1.097 181 S HN 0.947 nan 8.310 nan 0.000 0.734 182 T N 0.989 115.484 114.554 -0.098 0.000 2.803 182 T HA -0.069 4.281 4.350 -0.001 0.000 0.269 182 T C 1.787 176.423 174.700 -0.108 0.000 1.052 182 T CA 1.727 63.632 62.100 -0.325 0.000 1.136 182 T CB -1.068 67.472 68.868 -0.546 0.000 0.864 182 T HN 0.658 nan 8.240 nan 0.000 0.467 183 A N 1.749 124.581 122.820 0.020 0.000 2.042 183 A HA -0.042 4.278 4.320 -0.001 0.000 0.222 183 A C 2.713 180.390 177.584 0.156 0.000 1.167 183 A CA 2.128 54.223 52.037 0.097 0.000 0.649 183 A CB -1.247 17.802 19.000 0.082 0.000 0.809 183 A HN 1.023 nan 8.150 nan 0.000 0.457 184 V N -2.667 117.338 119.914 0.152 0.000 2.667 184 V HA -0.140 3.980 4.120 -0.001 0.000 0.252 184 V C 1.612 177.850 176.094 0.240 0.000 1.065 184 V CA 2.251 64.657 62.300 0.177 0.000 1.083 184 V CB -0.656 31.236 31.823 0.115 0.000 0.692 184 V HN 0.366 nan 8.190 nan 0.000 0.468 185 D N 0.442 120.973 120.400 0.220 0.000 2.194 185 D HA 0.013 4.652 4.640 -0.001 0.000 0.204 185 D C 2.173 178.612 176.300 0.232 0.000 0.964 185 D CA 1.051 55.197 54.000 0.243 0.000 0.846 185 D CB 0.021 41.026 40.800 0.343 0.000 0.962 185 D HN 0.395 nan 8.370 nan 0.000 0.490 186 I N 0.650 121.373 120.570 0.255 0.000 2.163 186 I HA -0.219 3.951 4.170 -0.001 0.000 0.240 186 I C 2.429 178.671 176.117 0.208 0.000 1.081 186 I CA 0.789 62.213 61.300 0.207 0.000 1.353 186 I CB -1.171 36.950 38.000 0.202 0.000 1.054 186 I HN 0.284 nan 8.210 nan 0.000 0.407 187 W N 2.209 123.563 121.300 0.090 0.000 2.304 187 W HA -0.281 4.379 4.660 -0.001 0.000 0.315 187 W C 2.524 179.122 176.519 0.131 0.000 1.233 187 W CA 2.068 59.465 57.345 0.086 0.000 1.261 187 W CB -0.607 28.887 29.460 0.056 0.000 1.150 187 W HN 0.097 nan 8.180 nan 0.000 0.494 188 S N 1.431 117.352 115.700 0.368 0.000 2.359 188 S HA -0.229 4.241 4.470 -0.001 0.000 0.223 188 S C 2.020 176.676 174.600 0.094 0.000 1.039 188 S CA 1.892 60.259 58.200 0.279 0.000 1.042 188 S CB -0.844 62.486 63.200 0.217 0.000 0.915 188 S HN 0.294 nan 8.310 nan 0.000 0.439 189 L N 0.862 122.120 121.223 0.058 0.000 2.042 189 L HA -0.128 4.212 4.340 -0.001 0.000 0.210 189 L C 2.780 179.682 176.870 0.053 0.000 1.076 189 L CA 1.244 56.103 54.840 0.031 0.000 0.749 189 L CB -1.392 40.681 42.059 0.023 0.000 0.893 189 L HN 0.453 nan 8.230 nan 0.000 0.432 190 G N -0.365 108.424 108.800 -0.019 0.000 2.556 190 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.220 190 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.220 190 G C 1.610 176.465 174.900 -0.075 0.000 1.156 190 G CA 1.247 46.301 45.100 -0.077 0.000 0.766 190 G HN 0.423 nan 8.290 nan 0.000 0.583 191 C N 0.306 119.539 119.300 -0.111 0.000 2.496 191 C HA 0.059 4.519 4.460 -0.001 0.000 0.281 191 C C 2.784 177.871 174.990 0.161 0.000 1.250 191 C CA 0.609 59.648 59.018 0.034 0.000 1.717 191 C CB -1.148 26.750 27.740 0.264 0.000 2.082 191 C HN 0.478 nan 8.230 nan 0.000 0.472 192 I N 0.464 121.145 120.570 0.186 0.000 2.623 192 I HA -0.220 3.950 4.170 -0.001 0.000 0.261 192 I C 2.284 178.525 176.117 0.206 0.000 1.204 192 I CA 1.233 62.614 61.300 0.135 0.000 1.444 192 I CB -0.489 37.496 38.000 -0.025 0.000 1.094 192 I HN 0.339 nan 8.210 nan 0.000 0.451 193 F N 1.924 121.872 119.950 -0.003 0.000 2.050 193 F HA -0.024 4.502 4.527 -0.000 0.000 0.284 193 F C 2.550 178.332 175.800 -0.029 0.000 1.194 193 F CA 1.054 59.046 58.000 -0.013 0.000 1.131 193 F CB -1.221 37.739 39.000 -0.067 0.000 1.009 193 F HN 0.030 nan 8.300 nan 0.000 0.487 194 A N 0.454 123.170 122.820 -0.174 0.000 1.968 194 A HA -0.416 3.904 4.320 -0.001 0.000 0.227 194 A C 2.216 179.720 177.584 -0.132 0.000 1.381 194 A CA 2.723 54.561 52.037 -0.331 0.000 0.697 194 A CB -1.672 17.133 19.000 -0.324 0.000 0.836 194 A HN 0.703 nan 8.150 nan 0.000 0.497 195 E N -1.016 119.179 120.200 -0.007 0.000 2.070 195 E HA -0.250 4.099 4.350 -0.001 0.000 0.197 195 E C 2.143 178.782 176.600 0.065 0.000 1.004 195 E CA 1.920 58.348 56.400 0.047 0.000 0.805 195 E CB -0.209 29.587 29.700 0.159 0.000 0.744 195 E HN 0.777 nan 8.360 nan 0.000 0.451 196 M N -0.372 119.305 119.600 0.128 0.000 2.064 196 M HA -0.155 4.325 4.480 -0.001 0.000 0.260 196 M C 2.355 178.709 176.300 0.091 0.000 1.073 196 M CA 1.026 56.418 55.300 0.153 0.000 1.124 196 M CB -0.324 32.424 32.600 0.247 0.000 1.326 196 M HN 0.019 nan 8.290 nan 0.000 0.410 197 V N 0.756 120.712 119.914 0.070 0.000 2.794 197 V HA -0.212 3.907 4.120 -0.001 0.000 0.260 197 V C 2.162 178.219 176.094 -0.062 0.000 1.103 197 V CA 2.144 64.436 62.300 -0.012 0.000 1.125 197 V CB -1.099 30.623 31.823 -0.169 0.000 0.702 197 V HN 0.742 nan 8.190 nan 0.000 0.494 198 T N -4.547 109.966 114.554 -0.069 0.000 3.111 198 T HA 0.358 4.707 4.350 -0.001 0.000 0.284 198 T C 1.269 175.938 174.700 -0.052 0.000 0.983 198 T CA 1.338 63.390 62.100 -0.080 0.000 0.900 198 T CB 0.825 69.618 68.868 -0.124 0.000 1.132 198 T HN 0.635 nan 8.240 nan 0.000 0.531 199 R N 0.466 120.952 120.500 -0.023 0.000 3.928 199 R HA -0.206 4.134 4.340 -0.001 0.000 0.417 199 R C 0.558 176.856 176.300 -0.003 0.000 0.647 199 R CA 1.957 58.049 56.100 -0.013 0.000 1.610 199 R CB -2.319 27.964 30.300 -0.028 0.000 2.164 199 R HN 0.706 nan 8.270 nan 0.000 0.406 200 R N -0.938 119.549 120.500 -0.022 0.000 2.807 200 R HA 0.801 5.141 4.340 -0.001 0.000 0.276 200 R C 0.619 176.900 176.300 -0.032 0.000 0.979 200 R CA -0.412 55.680 56.100 -0.013 0.000 0.928 200 R CB 2.007 32.283 30.300 -0.038 0.000 1.191 200 R HN 0.890 nan 8.270 nan 0.000 0.471 201 A N 1.188 124.020 122.820 0.020 0.000 2.664 201 A HA -0.122 4.198 4.320 -0.001 0.000 0.228 201 A C 0.589 178.051 177.584 -0.203 0.000 1.091 201 A CA 0.370 52.408 52.037 0.002 0.000 0.793 201 A CB 0.105 19.120 19.000 0.026 0.000 1.003 201 A HN 0.683 nan 8.150 nan 0.000 0.510 202 L N -0.985 120.056 121.223 -0.304 0.000 2.537 202 L HA 0.489 4.828 4.340 -0.001 0.000 0.224 202 L C -0.108 176.126 176.870 -1.061 0.000 1.065 202 L CA 0.977 55.413 54.840 -0.674 0.000 0.860 202 L CB 0.240 41.862 42.059 -0.728 0.000 1.086 202 L HN 0.589 nan 8.230 nan 0.000 0.482 203 F N 0.256 120.053 119.950 -0.254 0.000 2.946 203 F HA 0.354 4.881 4.527 -0.001 0.000 0.375 203 F C -2.185 173.272 175.800 -0.571 0.000 1.320 203 F CA -1.193 56.628 58.000 -0.298 0.000 1.181 203 F CB 0.713 39.634 39.000 -0.130 0.000 2.051 203 F HN -0.139 nan 8.300 nan 0.000 0.622 204 P HA 0.028 nan 4.420 nan 0.000 0.237 204 P C 0.710 177.558 177.300 -0.755 0.000 1.701 204 P CA 0.296 62.571 63.100 -1.375 0.000 0.955 204 P CB -0.035 31.058 31.700 -1.011 0.000 1.937 205 G N 1.751 110.257 108.800 -0.490 0.000 2.356 205 G HA2 0.027 3.987 3.960 -0.001 0.000 0.273 205 G HA3 0.027 3.987 3.960 -0.001 0.000 0.273 205 G C 0.830 175.685 174.900 -0.075 0.000 1.213 205 G CA -0.447 44.530 45.100 -0.204 0.000 0.955 205 G HN 0.214 nan 8.290 nan 0.000 0.454 206 D N 2.141 122.501 120.400 -0.067 0.000 2.087 206 D HA -0.118 4.522 4.640 -0.001 0.000 0.203 206 D C 1.696 177.997 176.300 0.001 0.000 0.976 206 D CA 1.279 55.284 54.000 0.009 0.000 0.865 206 D CB -0.726 40.068 40.800 -0.011 0.000 1.005 206 D HN 0.471 nan 8.370 nan 0.000 0.449 207 S N -0.362 115.308 115.700 -0.050 0.000 2.686 207 S HA 0.130 4.600 4.470 -0.001 0.000 0.270 207 S C 1.089 175.629 174.600 -0.101 0.000 1.194 207 S CA -0.650 57.511 58.200 -0.065 0.000 0.990 207 S CB 1.799 64.951 63.200 -0.080 0.000 1.029 207 S HN 0.231 nan 8.310 nan 0.000 0.560 208 E N 0.218 120.355 120.200 -0.105 0.000 2.110 208 E HA -0.117 4.233 4.350 -0.001 0.000 0.193 208 E C 1.829 178.295 176.600 -0.224 0.000 0.988 208 E CA 1.428 57.750 56.400 -0.130 0.000 0.804 208 E CB -0.566 29.076 29.700 -0.096 0.000 0.745 208 E HN 0.670 nan 8.360 nan 0.000 0.458 209 I N 1.429 121.836 120.570 -0.271 0.000 2.127 209 I HA -0.275 3.895 4.170 -0.001 0.000 0.241 209 I C 2.436 178.151 176.117 -0.669 0.000 1.075 209 I CA 1.327 62.335 61.300 -0.487 0.000 1.334 209 I CB -0.500 37.236 38.000 -0.440 0.000 1.040 209 I HN 0.017 nan 8.210 nan 0.000 0.405 210 D N 0.850 120.993 120.400 -0.429 0.000 2.106 210 D HA -0.286 4.354 4.640 -0.001 0.000 0.191 210 D C 2.119 178.248 176.300 -0.285 0.000 0.997 210 D CA 1.803 55.609 54.000 -0.323 0.000 0.834 210 D CB -0.174 40.518 40.800 -0.180 0.000 0.956 210 D HN 0.231 nan 8.370 nan 0.000 0.448 211 Q N 0.155 119.809 119.800 -0.243 0.000 2.062 211 Q HA -0.155 4.185 4.340 -0.001 0.000 0.209 211 Q C 2.369 178.190 176.000 -0.298 0.000 0.996 211 Q CA 1.541 57.220 55.803 -0.207 0.000 0.859 211 Q CB -0.826 27.827 28.738 -0.142 0.000 0.920 211 Q HN 0.486 nan 8.270 nan 0.000 0.415 212 L N -0.785 120.196 121.223 -0.402 0.000 2.131 212 L HA -0.144 4.195 4.340 -0.001 0.000 0.210 212 L C 2.062 178.487 176.870 -0.741 0.000 1.092 212 L CA 1.070 55.550 54.840 -0.600 0.000 0.759 212 L CB -0.235 41.415 42.059 -0.683 0.000 0.903 212 L HN 0.361 nan 8.230 nan 0.000 0.435 213 F N -1.139 118.374 119.950 -0.728 0.000 2.219 213 F HA -0.110 4.417 4.527 -0.001 0.000 0.294 213 F C 2.543 178.035 175.800 -0.515 0.000 1.086 213 F CA -0.355 57.278 58.000 -0.612 0.000 1.330 213 F CB -0.086 38.727 39.000 -0.312 0.000 1.047 213 F HN -0.016 nan 8.300 nan 0.000 0.495 214 R N 0.959 121.359 120.500 -0.166 0.000 2.103 214 R HA -0.177 4.163 4.340 -0.001 0.000 0.242 214 R C 2.038 178.266 176.300 -0.121 0.000 1.142 214 R CA 1.221 57.258 56.100 -0.105 0.000 0.960 214 R CB -1.249 29.080 30.300 0.049 0.000 0.858 214 R HN 0.388 nan 8.270 nan 0.000 0.439 215 I N -0.068 120.297 120.570 -0.342 0.000 2.113 215 I HA -0.266 3.904 4.170 -0.001 0.000 0.238 215 I C 2.360 178.514 176.117 0.061 0.000 1.070 215 I CA 1.450 62.516 61.300 -0.390 0.000 1.332 215 I CB -0.486 37.302 38.000 -0.353 0.000 1.044 215 I HN 0.039 nan 8.210 nan 0.000 0.402 216 F N 0.648 120.503 119.950 -0.159 0.000 2.115 216 F HA -0.321 4.206 4.527 -0.001 0.000 0.300 216 F C 2.869 178.434 175.800 -0.391 0.000 1.092 216 F CA 0.860 58.756 58.000 -0.175 0.000 1.245 216 F CB -0.430 38.398 39.000 -0.287 0.000 0.995 216 F HN 0.058 nan 8.300 nan 0.000 0.481 217 R N 0.503 120.648 120.500 -0.592 0.000 2.147 217 R HA -0.174 4.166 4.340 -0.001 0.000 0.225 217 R C 2.195 178.388 176.300 -0.177 0.000 1.120 217 R CA 2.571 58.184 56.100 -0.813 0.000 0.891 217 R CB -0.840 28.918 30.300 -0.903 0.000 0.822 217 R HN 0.055 nan 8.270 nan 0.000 0.433 218 T N 1.263 115.804 114.554 -0.021 0.000 2.685 218 T HA -0.175 4.175 4.350 -0.001 0.000 0.268 218 T C 1.651 176.424 174.700 0.122 0.000 1.034 218 T CA 1.812 63.969 62.100 0.096 0.000 1.149 218 T CB -0.128 68.881 68.868 0.235 0.000 0.860 218 T HN 0.239 nan 8.240 nan 0.000 0.449 219 L N -0.589 120.739 121.223 0.174 0.000 2.408 219 L HA 0.420 4.759 4.340 -0.001 0.000 0.215 219 L C 1.227 178.246 176.870 0.248 0.000 1.081 219 L CA -0.008 54.956 54.840 0.206 0.000 0.840 219 L CB -0.371 41.823 42.059 0.224 0.000 1.002 219 L HN 0.437 nan 8.230 nan 0.000 0.468 220 G N 0.228 109.171 108.800 0.238 0.000 2.674 220 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.686 220 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.686 220 G C -0.369 174.580 174.900 0.082 0.000 1.195 220 G CA -0.908 44.309 45.100 0.194 0.000 0.776 220 G HN -0.130 nan 8.290 nan 0.000 0.654 221 T N 5.035 119.564 114.554 -0.041 0.000 2.771 221 T HA 0.413 4.763 4.350 -0.001 0.000 0.277 221 T C -0.932 173.579 174.700 -0.316 0.000 0.919 221 T CA 0.257 62.103 62.100 -0.422 0.000 1.163 221 T CB 0.497 69.198 68.868 -0.279 0.000 0.876 221 T HN 0.661 nan 8.240 nan 0.000 0.545 222 P HA 0.098 nan 4.420 nan 0.000 0.269 222 P C -0.561 176.660 177.300 -0.133 0.000 1.211 222 P CA -0.063 62.858 63.100 -0.298 0.000 0.781 222 P CB 0.746 32.107 31.700 -0.566 0.000 0.877 223 D N -0.192 120.181 120.400 -0.044 0.000 2.801 223 D HA 0.139 4.779 4.640 -0.001 0.000 0.277 223 D C 0.654 176.931 176.300 -0.039 0.000 1.125 223 D CA -0.443 53.530 54.000 -0.046 0.000 1.102 223 D CB 0.099 40.891 40.800 -0.014 0.000 1.400 223 D HN 0.128 nan 8.370 nan 0.000 0.601 224 E N -0.552 119.611 120.200 -0.062 0.000 2.418 224 E HA 0.024 4.374 4.350 -0.001 0.000 0.197 224 E C 1.852 178.465 176.600 0.021 0.000 1.026 224 E CA 0.303 56.673 56.400 -0.048 0.000 0.862 224 E CB -0.050 29.606 29.700 -0.073 0.000 0.799 224 E HN 0.310 nan 8.360 nan 0.000 0.518 225 V N 1.000 120.936 119.914 0.036 0.000 2.273 225 V HA -0.183 3.937 4.120 -0.001 0.000 0.242 225 V C 2.558 178.718 176.094 0.109 0.000 1.035 225 V CA 1.596 63.933 62.300 0.061 0.000 1.013 225 V CB -0.554 31.300 31.823 0.051 0.000 0.652 225 V HN 0.198 nan 8.190 nan 0.000 0.452 226 V N -3.275 116.720 119.914 0.135 0.000 2.283 226 V HA -0.101 4.019 4.120 -0.001 0.000 0.243 226 V C 1.172 177.440 176.094 0.291 0.000 1.039 226 V CA 1.225 63.652 62.300 0.211 0.000 1.016 226 V CB -0.502 31.451 31.823 0.216 0.000 0.650 226 V HN 0.576 nan 8.190 nan 0.000 0.449 227 W N 3.075 124.391 121.300 0.026 0.000 2.374 227 W HA 0.606 5.265 4.660 -0.000 0.000 0.302 227 W C -3.146 173.357 176.519 -0.026 0.000 0.942 227 W CA -3.703 53.648 57.345 0.011 0.000 1.666 227 W CB 0.208 29.659 29.460 -0.015 0.000 1.593 227 W HN 0.208 nan 8.180 nan 0.000 0.412 228 P HA 0.174 nan 4.420 nan 0.000 0.259 228 P C 0.807 178.116 177.300 0.015 0.000 1.211 228 P CA 1.776 64.929 63.100 0.089 0.000 0.810 228 P CB 0.341 32.098 31.700 0.096 0.000 0.815 229 G N 1.685 110.387 108.800 -0.164 0.000 2.273 229 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.162 229 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.162 229 G C 0.827 175.419 174.900 -0.513 0.000 1.006 229 G CA 0.082 45.027 45.100 -0.258 0.000 0.704 229 G HN 0.366 nan 8.290 nan 0.000 0.487 230 V N -0.055 119.427 119.914 -0.719 0.000 2.287 230 V HA -0.080 4.040 4.120 -0.001 0.000 0.248 230 V C 2.849 178.411 176.094 -0.887 0.000 1.053 230 V CA 3.019 64.783 62.300 -0.893 0.000 1.027 230 V CB -1.818 29.558 31.823 -0.744 0.000 0.646 230 V HN 0.962 nan 8.190 nan 0.000 0.447 231 T N -2.819 111.152 114.554 -0.972 0.000 3.163 231 T HA 0.047 4.397 4.350 -0.001 0.000 0.260 231 T C 1.410 175.844 174.700 -0.444 0.000 1.156 231 T CA 1.115 62.571 62.100 -1.075 0.000 1.072 231 T CB -0.248 68.178 68.868 -0.735 0.000 0.937 231 T HN 0.466 nan 8.240 nan 0.000 0.528 232 S N 0.166 115.666 115.700 -0.334 0.000 2.578 232 S HA 0.434 4.903 4.470 -0.001 0.000 0.231 232 S C 0.181 174.710 174.600 -0.119 0.000 0.994 232 S CA -0.603 57.495 58.200 -0.170 0.000 0.956 232 S CB -0.098 63.023 63.200 -0.131 0.000 0.870 232 S HN 0.376 nan 8.310 nan 0.000 0.494 233 M N 2.682 122.190 119.600 -0.154 0.000 2.200 233 M HA 0.286 4.766 4.480 -0.001 0.000 0.355 233 M C -1.984 174.319 176.300 0.004 0.000 1.283 233 M CA -2.280 52.975 55.300 -0.075 0.000 1.124 233 M CB 0.586 33.119 32.600 -0.111 0.000 1.625 233 M HN -0.163 nan 8.290 nan 0.000 0.463 234 P HA -0.195 nan 4.420 nan 0.000 0.218 234 P C -0.178 177.141 177.300 0.031 0.000 1.152 234 P CA 1.488 64.597 63.100 0.015 0.000 0.857 234 P CB 0.189 31.894 31.700 0.008 0.000 0.787 235 D N -3.645 116.795 120.400 0.066 0.000 2.501 235 D HA 0.078 4.718 4.640 -0.001 0.000 0.226 235 D C -0.065 176.284 176.300 0.083 0.000 1.198 235 D CA -0.421 53.622 54.000 0.072 0.000 0.830 235 D CB -0.501 40.355 40.800 0.093 0.000 1.014 235 D HN 0.178 nan 8.370 nan 0.000 0.496 236 Y N 1.780 122.037 120.300 -0.071 0.000 2.411 236 Y HA 0.187 4.737 4.550 -0.001 0.000 0.333 236 Y C -0.027 175.527 175.900 -0.576 0.000 1.186 236 Y CA 0.101 58.079 58.100 -0.204 0.000 1.381 236 Y CB 0.552 38.931 38.460 -0.135 0.000 1.273 236 Y HN -0.346 nan 8.280 nan 0.000 0.546 237 K N 7.720 126.945 120.400 -1.958 0.000 2.535 237 K HA 0.253 4.573 4.320 -0.001 0.000 0.253 237 K C -2.325 173.660 176.600 -1.025 0.000 0.953 237 K CA -1.783 53.727 56.287 -1.294 0.000 0.863 237 K CB 1.902 33.678 32.500 -1.206 0.000 1.111 237 K HN 0.385 nan 8.250 nan 0.000 0.431 238 P HA -0.241 nan 4.420 nan 0.000 0.218 238 P C 0.764 178.006 177.300 -0.098 0.000 1.146 238 P CA 1.286 64.324 63.100 -0.105 0.000 0.820 238 P CB 0.221 31.919 31.700 -0.004 0.000 0.778 239 S N -2.826 112.800 115.700 -0.122 0.000 2.671 239 S HA 0.060 4.529 4.470 -0.001 0.000 0.220 239 S C 0.486 175.161 174.600 0.125 0.000 0.951 239 S CA -0.410 57.788 58.200 -0.003 0.000 0.932 239 S CB -1.047 62.159 63.200 0.010 0.000 0.777 239 S HN -0.156 nan 8.310 nan 0.000 0.508 240 F N 3.879 123.789 119.950 -0.068 0.000 2.571 240 F HA 0.324 4.851 4.527 -0.001 0.000 0.384 240 F C -2.106 173.668 175.800 -0.042 0.000 1.058 240 F CA -2.677 55.324 58.000 0.001 0.000 1.200 240 F CB -0.538 38.434 39.000 -0.048 0.000 1.077 240 F HN 0.094 nan 8.300 nan 0.000 0.558 241 P HA -0.070 nan 4.420 nan 0.000 0.261 241 P C -0.776 176.486 177.300 -0.062 0.000 1.173 241 P CA 0.432 63.433 63.100 -0.165 0.000 0.760 241 P CB 0.249 31.730 31.700 -0.366 0.000 0.783 242 K N 3.681 123.995 120.400 -0.143 0.000 2.266 242 K HA 0.206 4.526 4.320 -0.001 0.000 0.274 242 K C -0.385 176.178 176.600 -0.062 0.000 1.090 242 K CA -0.398 55.868 56.287 -0.036 0.000 0.925 242 K CB 0.525 33.006 32.500 -0.033 0.000 1.225 242 K HN 0.427 nan 8.250 nan 0.000 0.458 243 W N 1.506 122.769 121.300 -0.062 0.000 2.090 243 W HA 0.619 5.279 4.660 -0.000 0.000 0.609 243 W C 0.071 176.586 176.519 -0.007 0.000 1.671 243 W CA -0.446 56.885 57.345 -0.023 0.000 1.756 243 W CB 0.246 29.710 29.460 0.008 0.000 2.998 243 W HN 0.461 nan 8.180 nan 0.000 0.761 244 A N -0.868 122.138 122.820 0.310 0.000 2.605 244 A HA 0.734 5.054 4.320 -0.001 0.000 0.294 244 A C -0.232 177.448 177.584 0.160 0.000 1.062 244 A CA -0.619 51.525 52.037 0.178 0.000 0.682 244 A CB 0.105 19.177 19.000 0.120 0.000 1.278 244 A HN 0.896 nan 8.150 nan 0.000 0.410 245 R N 0.587 121.164 120.500 0.128 0.000 2.862 245 R HA 0.421 4.761 4.340 -0.001 0.000 0.267 245 R C 0.358 176.708 176.300 0.082 0.000 0.995 245 R CA 1.667 57.831 56.100 0.107 0.000 1.140 245 R CB -0.528 29.825 30.300 0.089 0.000 1.031 245 R HN 0.953 nan 8.270 nan 0.000 0.459 246 Q N -1.133 118.702 119.800 0.059 0.000 3.082 246 Q HA 0.449 4.788 4.340 -0.001 0.000 0.211 246 Q C -0.830 175.178 176.000 0.014 0.000 1.155 246 Q CA -0.613 55.212 55.803 0.037 0.000 0.396 246 Q CB 1.411 30.167 28.738 0.029 0.000 5.496 246 Q HN 0.842 nan 8.270 nan 0.000 0.293 247 D N -2.374 118.024 120.400 -0.005 0.000 2.725 247 D HA 0.367 5.007 4.640 -0.001 0.000 0.292 247 D C -0.478 175.797 176.300 -0.041 0.000 1.288 247 D CA 0.558 54.546 54.000 -0.019 0.000 0.784 247 D CB 0.742 41.535 40.800 -0.011 0.000 1.308 247 D HN 0.426 nan 8.370 nan 0.000 0.429 254 P HA 0.195 nan 4.420 nan 0.000 0.250 254 P C -0.541 176.739 177.300 -0.034 0.000 1.198 254 P CA 0.292 63.367 63.100 -0.042 0.000 1.118 254 P CB 0.478 32.163 31.700 -0.025 0.000 1.208 255 L N 4.454 125.653 121.223 -0.040 0.000 2.516 255 L HA 0.301 4.640 4.340 -0.001 0.000 0.267 255 L C -0.417 176.458 176.870 0.008 0.000 0.957 255 L CA -0.625 54.203 54.840 -0.021 0.000 0.860 255 L CB 1.706 43.676 42.059 -0.148 0.000 1.265 255 L HN 0.196 nan 8.230 nan 0.000 0.403 256 D N 2.821 123.272 120.400 0.085 0.000 2.390 256 D HA -0.080 4.560 4.640 -0.001 0.000 0.236 256 D C 0.725 177.061 176.300 0.060 0.000 1.189 256 D CA 0.205 54.253 54.000 0.079 0.000 0.887 256 D CB 0.610 41.480 40.800 0.116 0.000 1.198 256 D HN 0.760 nan 8.370 nan 0.000 0.444 257 E N -0.184 120.046 120.200 0.048 0.000 2.501 257 E HA -0.218 4.131 4.350 -0.001 0.000 0.203 257 E C 0.054 176.696 176.600 0.069 0.000 1.072 257 E CA 0.863 57.286 56.400 0.038 0.000 0.885 257 E CB -0.205 29.520 29.700 0.042 0.000 0.813 257 E HN 0.337 nan 8.360 nan 0.000 0.556 258 D N 1.144 121.621 120.400 0.129 0.000 2.120 258 D HA -0.045 4.594 4.640 -0.001 0.000 0.202 258 D C 2.034 178.277 176.300 -0.095 0.000 0.972 258 D CA 1.565 55.687 54.000 0.204 0.000 0.837 258 D CB -0.452 40.600 40.800 0.421 0.000 0.989 258 D HN 0.351 nan 8.370 nan 0.000 0.469 259 G N 0.067 108.706 108.800 -0.269 0.000 2.426 259 G HA2 -0.152 3.808 3.960 -0.001 0.000 0.214 259 G HA3 -0.152 3.808 3.960 -0.001 0.000 0.214 259 G C 1.597 176.228 174.900 -0.449 0.000 1.156 259 G CA -0.055 44.533 45.100 -0.854 0.000 0.802 259 G HN 0.106 nan 8.290 nan 0.000 0.534 260 R N 0.478 120.810 120.500 -0.281 0.000 2.120 260 R HA -0.004 4.336 4.340 -0.001 0.000 0.234 260 R C 2.787 178.993 176.300 -0.157 0.000 1.123 260 R CA 1.194 57.160 56.100 -0.222 0.000 0.975 260 R CB -0.337 29.875 30.300 -0.146 0.000 0.866 260 R HN 0.363 nan 8.270 nan 0.000 0.446 261 S N 0.974 116.609 115.700 -0.107 0.000 2.343 261 S HA -0.125 4.345 4.470 -0.001 0.000 0.219 261 S C 1.861 176.437 174.600 -0.040 0.000 1.033 261 S CA 0.988 59.182 58.200 -0.009 0.000 1.014 261 S CB -0.244 63.038 63.200 0.136 0.000 0.915 261 S HN 0.169 nan 8.310 nan 0.000 0.435 262 L N 1.813 122.899 121.223 -0.229 0.000 1.951 262 L HA -0.125 4.214 4.340 -0.001 0.000 0.222 262 L C 2.332 179.154 176.870 -0.080 0.000 1.078 262 L CA 2.260 56.950 54.840 -0.250 0.000 0.778 262 L CB -1.151 40.598 42.059 -0.516 0.000 0.893 262 L HN 0.498 nan 8.230 nan 0.000 0.436 263 L N -0.510 120.645 121.223 -0.112 0.000 2.064 263 L HA -0.310 4.029 4.340 -0.001 0.000 0.216 263 L C 2.692 179.497 176.870 -0.108 0.000 1.077 263 L CA 2.425 57.202 54.840 -0.105 0.000 0.766 263 L CB -0.711 41.163 42.059 -0.310 0.000 0.890 263 L HN 0.667 nan 8.230 nan 0.000 0.435 264 S N -2.004 113.632 115.700 -0.108 0.000 2.507 264 S HA -0.171 4.299 4.470 -0.001 0.000 0.235 264 S C 1.750 176.317 174.600 -0.055 0.000 0.988 264 S CA 1.056 59.200 58.200 -0.092 0.000 0.944 264 S CB -0.376 62.770 63.200 -0.090 0.000 0.762 264 S HN 0.722 nan 8.310 nan 0.000 0.526 265 Q N -0.576 119.229 119.800 0.009 0.000 2.384 265 Q HA 0.341 4.681 4.340 -0.001 0.000 0.207 265 Q C 1.644 177.719 176.000 0.125 0.000 0.904 265 Q CA 0.296 56.153 55.803 0.090 0.000 0.933 265 Q CB 0.016 28.842 28.738 0.146 0.000 1.077 265 Q HN 0.590 nan 8.270 nan 0.000 0.522 266 M N -0.363 119.276 119.600 0.066 0.000 2.492 266 M HA 0.087 4.566 4.480 -0.001 0.000 0.255 266 M C 0.809 177.113 176.300 0.007 0.000 1.139 266 M CA 0.665 56.002 55.300 0.062 0.000 1.096 266 M CB 0.794 33.421 32.600 0.044 0.000 1.360 266 M HN 0.065 nan 8.290 nan 0.000 0.480 267 L N -0.721 120.468 121.223 -0.056 0.000 2.965 267 L HA 0.200 4.540 4.340 -0.001 0.000 0.254 267 L C 0.186 177.091 176.870 0.058 0.000 1.220 267 L CA -0.482 54.258 54.840 -0.166 0.000 1.023 267 L CB -0.278 41.558 42.059 -0.371 0.000 1.355 267 L HN 0.126 nan 8.230 nan 0.000 0.545 268 H N -0.585 118.492 119.070 0.011 0.000 2.790 268 H HA -0.005 4.551 4.556 -0.001 0.000 0.358 268 H C 0.355 175.656 175.328 -0.045 0.000 1.103 268 H CA 0.700 56.747 56.048 -0.001 0.000 1.426 268 H CB 0.731 30.504 29.762 0.019 0.000 1.424 268 H HN 0.101 nan 8.280 nan 0.000 0.599 269 Y N 0.917 121.351 120.300 0.223 0.000 2.153 269 Y HA -0.141 4.409 4.550 -0.000 0.000 0.289 269 Y C 1.120 176.347 175.900 -1.122 0.000 1.119 269 Y CA 0.982 58.881 58.100 -0.334 0.000 1.116 269 Y CB 0.131 38.528 38.460 -0.106 0.000 1.004 269 Y HN 0.585 nan 8.280 nan 0.000 0.501 270 D N 0.941 120.833 120.400 -0.847 0.000 2.382 270 D HA 0.005 4.645 4.640 -0.001 0.000 0.259 270 D C -2.138 173.810 176.300 -0.587 0.000 1.224 270 D CA -1.789 51.596 54.000 -1.025 0.000 0.894 270 D CB 1.132 41.698 40.800 -0.391 0.000 1.127 270 D HN 0.012 nan 8.370 nan 0.000 0.487 271 P HA -0.069 nan 4.420 nan 0.000 0.229 271 P C -0.096 177.164 177.300 -0.066 0.000 1.150 271 P CA 1.010 64.029 63.100 -0.135 0.000 0.765 271 P CB 0.111 31.820 31.700 0.015 0.000 0.783 272 N N -1.383 117.268 118.700 -0.081 0.000 2.356 272 N HA 0.018 4.757 4.740 -0.001 0.000 0.178 272 N C 1.446 176.915 175.510 -0.068 0.000 1.075 272 N CA 0.219 53.247 53.050 -0.035 0.000 0.889 272 N CB 0.021 38.508 38.487 0.001 0.000 0.999 272 N HN -0.021 nan 8.380 nan 0.000 0.464 273 K N 1.045 121.327 120.400 -0.197 0.000 2.166 273 K HA 0.080 4.399 4.320 -0.001 0.000 0.201 273 K C 0.786 177.346 176.600 -0.068 0.000 1.052 273 K CA 0.076 56.239 56.287 -0.207 0.000 0.969 273 K CB -0.027 32.077 32.500 -0.660 0.000 0.761 273 K HN 0.135 nan 8.250 nan 0.000 0.459 274 R N 1.319 121.743 120.500 -0.127 0.000 2.740 274 R HA -0.060 4.280 4.340 -0.001 0.000 0.263 274 R C -0.054 176.307 176.300 0.102 0.000 0.997 274 R CA 0.001 56.138 56.100 0.061 0.000 1.108 274 R CB 0.108 30.439 30.300 0.053 0.000 0.969 274 R HN -0.048 nan 8.270 nan 0.000 0.431 275 I N 2.592 123.247 120.570 0.141 0.000 2.474 275 I HA 0.061 4.231 4.170 -0.001 0.000 0.287 275 I C -0.144 176.050 176.117 0.128 0.000 1.048 275 I CA 0.550 61.932 61.300 0.136 0.000 1.383 275 I CB 1.273 39.370 38.000 0.162 0.000 1.412 275 I HN 0.737 nan 8.210 nan 0.000 0.531 276 S N 5.851 121.620 115.700 0.116 0.000 2.601 276 S HA 0.495 4.964 4.470 -0.001 0.000 0.271 276 S C 1.199 175.860 174.600 0.102 0.000 1.305 276 S CA -0.204 58.069 58.200 0.123 0.000 1.022 276 S CB 1.432 64.696 63.200 0.107 0.000 0.940 276 S HN 0.854 nan 8.310 nan 0.000 0.525 277 A N 1.417 124.289 122.820 0.087 0.000 2.076 277 A HA -0.104 4.216 4.320 -0.001 0.000 0.220 277 A C 2.100 179.657 177.584 -0.044 0.000 1.160 277 A CA 1.808 53.840 52.037 -0.010 0.000 0.653 277 A CB -0.707 18.215 19.000 -0.129 0.000 0.801 277 A HN 0.950 nan 8.150 nan 0.000 0.455 278 K N -0.607 119.789 120.400 -0.006 0.000 2.067 278 K HA 0.181 4.500 4.320 -0.001 0.000 0.203 278 K C 2.148 178.761 176.600 0.021 0.000 1.048 278 K CA 0.939 57.215 56.287 -0.017 0.000 0.954 278 K CB -0.311 32.190 32.500 0.002 0.000 0.737 278 K HN 0.266 nan 8.250 nan 0.000 0.444 279 A N 1.217 124.072 122.820 0.058 0.000 1.933 279 A HA -0.096 4.223 4.320 -0.001 0.000 0.218 279 A C 2.331 179.995 177.584 0.135 0.000 1.175 279 A CA 1.840 53.929 52.037 0.086 0.000 0.628 279 A CB -0.919 18.136 19.000 0.091 0.000 0.814 279 A HN 0.478 nan 8.150 nan 0.000 0.444 280 A N 0.094 123.001 122.820 0.145 0.000 1.892 280 A HA -0.145 4.174 4.320 -0.001 0.000 0.218 280 A C 2.065 179.814 177.584 0.275 0.000 1.188 280 A CA 1.594 53.772 52.037 0.235 0.000 0.631 280 A CB -0.786 18.320 19.000 0.176 0.000 0.822 280 A HN 0.498 nan 8.150 nan 0.000 0.447 281 L N -1.239 120.016 121.223 0.054 0.000 2.357 281 L HA -0.237 4.103 4.340 -0.001 0.000 0.220 281 L C 2.375 179.365 176.870 0.201 0.000 1.123 281 L CA 0.974 55.764 54.840 -0.083 0.000 0.782 281 L CB -0.419 41.488 42.059 -0.253 0.000 0.910 281 L HN 0.499 nan 8.230 nan 0.000 0.442 282 A N -2.630 120.333 122.820 0.238 0.000 2.423 282 A HA 0.046 4.366 4.320 -0.001 0.000 0.246 282 A C 0.501 178.269 177.584 0.308 0.000 1.278 282 A CA -0.298 51.886 52.037 0.246 0.000 0.903 282 A CB -0.374 18.712 19.000 0.143 0.000 0.997 282 A HN 0.231 nan 8.150 nan 0.000 0.510 283 H N 0.768 120.055 119.070 0.362 0.000 2.610 283 H HA 0.207 4.763 4.556 -0.001 0.000 0.336 283 H C -1.856 173.656 175.328 0.306 0.000 1.087 283 H CA -1.705 54.529 56.048 0.309 0.000 1.405 283 H CB 1.421 31.371 29.762 0.313 0.000 1.460 283 H HN -0.013 nan 8.280 nan 0.000 0.538 284 P HA -0.228 nan 4.420 nan 0.000 0.218 284 P C 1.189 178.641 177.300 0.253 0.000 1.150 284 P CA 1.237 64.523 63.100 0.310 0.000 0.841 284 P CB -0.234 31.614 31.700 0.246 0.000 0.784 285 F N -1.993 118.012 119.950 0.091 0.000 2.667 285 F HA -0.080 4.447 4.527 -0.000 0.000 0.295 285 F C 0.876 176.378 175.800 -0.496 0.000 1.185 285 F CA 1.052 58.887 58.000 -0.274 0.000 1.479 285 F CB -0.391 38.292 39.000 -0.530 0.000 1.116 285 F HN -0.141 nan 8.300 nan 0.000 0.606 286 F N -1.564 118.418 119.950 0.052 0.000 2.817 286 F HA 0.196 4.723 4.527 -0.001 0.000 0.333 286 F C 2.214 177.934 175.800 -0.133 0.000 1.085 286 F CA 0.667 58.620 58.000 -0.080 0.000 1.170 286 F CB -1.114 37.947 39.000 0.102 0.000 1.066 286 F HN -0.091 nan 8.300 nan 0.000 0.564 287 Q N 0.843 120.693 119.800 0.083 0.000 2.404 287 Q HA -0.195 4.145 4.340 -0.001 0.000 0.214 287 Q C 0.409 176.387 176.000 -0.038 0.000 0.992 287 Q CA 1.974 57.796 55.803 0.032 0.000 0.899 287 Q CB -1.205 27.552 28.738 0.033 0.000 0.921 287 Q HN 0.543 nan 8.270 nan 0.000 0.453 288 D N -1.471 118.874 120.400 -0.091 0.000 2.739 288 D HA 0.378 5.017 4.640 -0.001 0.000 0.335 288 D C -1.034 175.175 176.300 -0.152 0.000 1.216 288 D CA -0.391 53.540 54.000 -0.115 0.000 0.808 288 D CB 0.054 40.785 40.800 -0.115 0.000 1.121 288 D HN 0.187 nan 8.370 nan 0.000 0.499 289 V N 0.898 120.702 119.914 -0.183 0.000 2.617 289 V HA 0.501 4.621 4.120 -0.001 0.000 0.298 289 V C 1.313 177.303 176.094 -0.172 0.000 1.048 289 V CA -0.287 61.884 62.300 -0.216 0.000 0.964 289 V CB 1.524 33.080 31.823 -0.445 0.000 1.004 289 V HN 0.601 nan 8.190 nan 0.000 0.466 290 T N 0.713 115.198 114.554 -0.116 0.000 2.909 290 T HA 0.530 4.879 4.350 -0.001 0.000 0.251 290 T C 0.078 174.755 174.700 -0.037 0.000 1.119 290 T CA -0.423 61.635 62.100 -0.070 0.000 1.009 290 T CB 0.827 69.665 68.868 -0.050 0.000 2.376 290 T HN 0.520 nan 8.240 nan 0.000 0.526 291 K N 1.814 122.208 120.400 -0.009 0.000 3.529 291 K HA 0.266 4.586 4.320 -0.001 0.000 0.163 291 K C -2.923 173.691 176.600 0.024 0.000 1.066 291 K CA -0.988 55.313 56.287 0.022 0.000 0.748 291 K CB 0.656 33.167 32.500 0.017 0.000 0.839 291 K HN 0.481 nan 8.250 nan 0.000 0.503 292 P HA 0.013 nan 4.420 nan 0.000 0.271 292 P C -0.417 176.892 177.300 0.016 0.000 1.220 292 P CA -0.341 62.759 63.100 0.000 0.000 0.768 292 P CB 1.510 33.191 31.700 -0.032 0.000 0.848 293 V N 5.638 125.563 119.914 0.018 0.000 2.394 293 V HA 0.554 4.673 4.120 -0.001 0.000 0.282 293 V C -2.199 173.910 176.094 0.025 0.000 1.031 293 V CA -1.797 60.523 62.300 0.035 0.000 0.881 293 V CB 1.110 32.957 31.823 0.039 0.000 0.982 293 V HN 0.577 nan 8.190 nan 0.000 0.451 294 P HA 0.590 nan 4.420 nan 0.000 0.285 294 P C -0.817 176.536 177.300 0.088 0.000 1.280 294 P CA 0.032 63.168 63.100 0.060 0.000 0.862 294 P CB 1.447 33.151 31.700 0.007 0.000 1.153 295 H N -1.977 117.162 119.070 0.114 0.000 2.670 295 H HA 0.956 5.512 4.556 -0.001 0.000 0.361 295 H C 0.014 175.409 175.328 0.112 0.000 1.169 295 H CA -0.023 56.076 56.048 0.084 0.000 1.198 295 H CB 1.494 31.287 29.762 0.052 0.000 1.700 295 H HN 0.923 nan 8.280 nan 0.000 0.542 296 L N -2.538 118.729 121.223 0.072 0.000 2.948 296 L HA 0.939 5.279 4.340 -0.001 0.000 0.315 296 L C 0.075 176.969 176.870 0.040 0.000 0.800 296 L CA 0.363 55.247 54.840 0.073 0.000 1.109 296 L CB -0.304 41.834 42.059 0.132 0.000 1.717 296 L HN 2.585 nan 8.230 nan 0.000 0.349 297 R N 0.000 120.529 120.500 0.048 0.000 2.786 297 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 297 R CA 0.000 56.122 56.100 0.037 0.000 0.921 297 R CB 0.000 30.309 30.300 0.016 0.000 0.687 297 R HN 0.000 nan 8.270 nan 0.000 0.535