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 3npf_1_A DATA FIRST_RESID 22 DATA SEQUENCE QEIRPXPADS AYGVVHISVC NLREEGKFTS GXSTQALLGX PVKVLQYNGW DATA SEQUENCE YEIQTPDDYT GWVHRXVITP XSKERYDEWN RAEKIVVTSH YGFAYEKPDE DATA SEQUENCE SSQPVSDVVA GNRLKWEGSK GHFYQVSYPD GRKAYLSKSI SQPEAGWRAS DATA SEQUENCE LKQDVESIIE TAYSXXGIPY LWAGTSSKGV DXSGLVRTVL FXHDIIIPRD DATA SEQUENCE ASQQAYVGEH IDIAPDFSNV KRGDLVFFGR KATAERKEGI SHVGIYLGNK DATA SEQUENCE QFIHALGDVH VSSXNPADQN YDEFNTKRLL FAVRFLPYIN KEKGXNTTNK DATA SEQUENCE NPFYQ 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 22 Q HA 0.000 nan 4.340 nan 0.000 0.214 22 Q C 0.000 175.999 176.000 -0.002 0.000 1.003 22 Q CA 0.000 55.831 55.803 0.046 0.000 1.022 22 Q CB 0.000 28.863 28.738 0.208 0.000 1.108 23 E N 1.058 121.288 120.200 0.050 0.000 2.761 23 E HA 0.524 4.873 4.350 -0.001 0.000 0.266 23 E C -1.241 175.418 176.600 0.099 0.000 1.097 23 E CA -0.229 56.205 56.400 0.056 0.000 0.773 23 E CB 0.346 30.063 29.700 0.029 0.000 1.453 23 E HN 0.390 nan 8.360 nan 0.000 0.388 24 I N 1.831 122.497 120.570 0.160 0.000 2.312 24 I HA 0.628 4.798 4.170 -0.001 0.000 0.290 24 I C 0.222 176.415 176.117 0.126 0.000 1.008 24 I CA -0.686 60.704 61.300 0.150 0.000 1.226 24 I CB 1.417 39.535 38.000 0.197 0.000 1.371 24 I HN 0.476 nan 8.210 nan 0.000 0.468 25 R N 7.180 127.726 120.500 0.077 0.000 2.522 25 R HA 0.445 4.784 4.340 -0.001 0.000 0.273 25 R C -2.542 173.773 176.300 0.025 0.000 1.133 25 R CA -1.025 55.105 56.100 0.050 0.000 0.969 25 R CB 1.707 32.041 30.300 0.056 0.000 1.235 25 R HN 0.526 nan 8.270 nan 0.000 0.433 29 A N 1.028 123.846 122.820 -0.003 0.000 1.948 29 A HA -0.210 4.109 4.320 -0.001 0.000 0.220 29 A C 1.474 179.079 177.584 0.035 0.000 1.177 29 A CA 2.584 54.632 52.037 0.018 0.000 0.636 29 A CB -0.984 18.031 19.000 0.025 0.000 0.815 29 A HN 0.799 nan 8.150 nan 0.000 0.449 30 D N -0.311 120.100 120.400 0.017 0.000 2.378 30 D HA -0.054 4.585 4.640 -0.001 0.000 0.222 30 D C 1.055 177.360 176.300 0.007 0.000 0.980 30 D CA 1.268 55.279 54.000 0.018 0.000 0.907 30 D CB -0.413 40.392 40.800 0.008 0.000 0.899 30 D HN 0.467 nan 8.370 nan 0.000 0.527 31 S N -2.242 113.449 115.700 -0.014 0.000 3.031 31 S HA 0.598 5.068 4.470 -0.001 0.000 0.253 31 S C 1.232 175.764 174.600 -0.114 0.000 0.996 31 S CA -0.194 57.972 58.200 -0.057 0.000 1.098 31 S CB 0.406 63.572 63.200 -0.056 0.000 1.042 31 S HN 0.289 nan 8.310 nan 0.000 0.593 32 A N 0.459 123.208 122.820 -0.118 0.000 2.169 32 A HA 0.472 4.791 4.320 -0.001 0.000 0.212 32 A C 0.098 177.273 177.584 -0.682 0.000 1.153 32 A CA 0.550 52.378 52.037 -0.348 0.000 0.756 32 A CB -0.218 18.567 19.000 -0.359 0.000 0.813 32 A HN 0.611 nan 8.150 nan 0.000 0.471 33 Y N -2.081 118.081 120.300 -0.230 0.000 2.602 33 Y HA 0.627 5.177 4.550 -0.001 0.000 0.342 33 Y C 0.608 176.422 175.900 -0.143 0.000 1.029 33 Y CA -0.394 57.529 58.100 -0.294 0.000 1.080 33 Y CB 1.905 40.042 38.460 -0.537 0.000 1.284 33 Y HN 0.140 nan 8.280 nan 0.000 0.485 34 G N -0.210 108.670 108.800 0.134 0.000 2.660 34 G HA2 0.609 4.568 3.960 -0.001 0.000 0.290 34 G HA3 0.609 4.568 3.960 -0.001 0.000 0.290 34 G C -2.361 172.585 174.900 0.078 0.000 1.432 34 G CA -0.797 44.331 45.100 0.047 0.000 0.807 34 G HN 0.450 nan 8.290 nan 0.000 0.485 35 V N 0.088 119.944 119.914 -0.096 0.000 2.709 35 V HA 0.470 4.589 4.120 -0.001 0.000 0.308 35 V C 0.131 176.098 176.094 -0.213 0.000 1.062 35 V CA -0.833 61.328 62.300 -0.231 0.000 0.901 35 V CB 1.752 33.200 31.823 -0.625 0.000 1.003 35 V HN 0.685 nan 8.190 nan 0.000 0.425 36 V N 4.652 124.460 119.914 -0.176 0.000 2.585 36 V HA 0.123 4.242 4.120 -0.001 0.000 0.296 36 V C 1.179 177.195 176.094 -0.130 0.000 1.035 36 V CA 0.147 62.343 62.300 -0.174 0.000 1.084 36 V CB 0.333 32.089 31.823 -0.110 0.000 0.953 36 V HN 1.108 nan 8.190 nan 0.000 0.483 37 H N 4.736 123.776 119.070 -0.050 0.000 2.662 37 H HA 0.431 4.986 4.556 -0.001 0.000 0.268 37 H C 0.042 175.436 175.328 0.110 0.000 1.152 37 H CA -0.421 55.637 56.048 0.016 0.000 1.072 37 H CB 0.425 30.186 29.762 -0.002 0.000 1.660 37 H HN 0.627 nan 8.280 nan 0.000 0.584 38 I N -1.311 119.322 120.570 0.105 0.000 2.910 38 I HA 0.407 4.576 4.170 -0.001 0.000 0.310 38 I C 1.523 177.687 176.117 0.078 0.000 1.043 38 I CA -0.780 60.601 61.300 0.135 0.000 1.053 38 I CB 2.289 40.331 38.000 0.071 0.000 1.242 38 I HN 0.005 nan 8.210 nan 0.000 0.452 39 S N 2.619 118.365 115.700 0.077 0.000 2.359 39 S HA -0.055 4.415 4.470 -0.001 0.000 0.223 39 S C 0.716 175.324 174.600 0.014 0.000 1.039 39 S CA 1.038 59.261 58.200 0.038 0.000 1.042 39 S CB -0.614 62.598 63.200 0.020 0.000 0.915 39 S HN 0.570 nan 8.310 nan 0.000 0.439 40 V N 1.824 121.744 119.914 0.010 0.000 2.612 40 V HA 0.469 4.589 4.120 -0.001 0.000 0.301 40 V C 0.005 176.098 176.094 -0.000 0.000 1.059 40 V CA -0.936 61.363 62.300 -0.003 0.000 0.886 40 V CB 0.922 32.747 31.823 0.004 0.000 1.007 40 V HN 0.818 nan 8.190 nan 0.000 0.426 41 C N 2.998 122.292 119.300 -0.011 0.000 2.397 41 C HA 0.740 5.200 4.460 -0.001 0.000 0.343 41 C C -0.255 174.755 174.990 0.034 0.000 1.188 41 C CA -0.624 58.396 59.018 0.003 0.000 1.992 41 C CB 1.283 29.008 27.740 -0.026 0.000 2.358 41 C HN 0.798 nan 8.230 nan 0.000 0.518 42 N N 2.719 121.468 118.700 0.082 0.000 2.558 42 N HA 0.445 5.184 4.740 -0.001 0.000 0.242 42 N C -1.206 174.426 175.510 0.202 0.000 0.979 42 N CA -0.172 52.956 53.050 0.132 0.000 0.931 42 N CB 1.379 39.967 38.487 0.169 0.000 1.122 42 N HN 0.579 nan 8.380 nan 0.000 0.508 43 L N 2.202 123.533 121.223 0.180 0.000 2.331 43 L HA 0.371 4.711 4.340 -0.001 0.000 0.278 43 L C 1.037 178.083 176.870 0.294 0.000 1.106 43 L CA 0.135 55.125 54.840 0.250 0.000 0.824 43 L CB 0.462 42.643 42.059 0.203 0.000 1.142 43 L HN 0.214 nan 8.230 nan 0.000 0.443 44 R N 1.983 122.710 120.500 0.379 0.000 2.873 44 R HA 0.366 4.705 4.340 -0.001 0.000 0.264 44 R C 0.578 177.069 176.300 0.319 0.000 1.026 44 R CA -0.893 55.395 56.100 0.312 0.000 1.002 44 R CB 1.558 32.009 30.300 0.253 0.000 1.174 44 R HN 0.542 nan 8.270 nan 0.000 0.488 45 E N 1.332 121.662 120.200 0.217 0.000 2.153 45 E HA -0.124 4.226 4.350 -0.001 0.000 0.194 45 E C -0.175 176.489 176.600 0.107 0.000 0.988 45 E CA 1.418 57.938 56.400 0.199 0.000 0.811 45 E CB 0.303 30.084 29.700 0.135 0.000 0.746 45 E HN 0.494 nan 8.360 nan 0.000 0.466 46 E N -0.956 119.141 120.200 -0.172 0.000 2.410 46 E HA 0.414 4.763 4.350 -0.001 0.000 0.269 46 E C -0.240 175.790 176.600 -0.949 0.000 0.937 46 E CA -0.586 55.380 56.400 -0.725 0.000 0.793 46 E CB 1.518 30.875 29.700 -0.572 0.000 1.314 46 E HN 0.044 nan 8.360 nan 0.000 0.447 47 G N 1.954 109.872 108.800 -1.471 0.000 3.197 47 G HA2 0.141 4.100 3.960 -0.001 0.000 0.257 47 G HA3 0.141 4.100 3.960 -0.001 0.000 0.257 47 G C -0.352 173.259 174.900 -2.150 0.000 0.835 47 G CA 0.340 44.595 45.100 -1.408 0.000 2.001 47 G HN 0.313 nan 8.290 nan 0.000 0.625 48 K N -0.994 118.186 120.400 -2.033 0.000 2.578 48 K HA 0.312 4.632 4.320 -0.001 0.000 0.269 48 K C -0.531 175.550 176.600 -0.865 0.000 0.941 48 K CA -1.000 54.414 56.287 -1.455 0.000 0.847 48 K CB 0.435 32.497 32.500 -0.730 0.000 1.397 48 K HN -0.147 nan 8.250 nan 0.000 0.422 49 F N 1.163 121.017 119.950 -0.160 0.000 2.216 49 F HA -0.135 4.392 4.527 -0.001 0.000 0.300 49 F C 2.221 178.026 175.800 0.009 0.000 1.085 49 F CA 1.843 59.904 58.000 0.102 0.000 1.326 49 F CB -0.369 38.750 39.000 0.199 0.000 1.027 49 F HN 0.779 nan 8.300 nan 0.000 0.497 50 T N -2.304 112.308 114.554 0.096 0.000 3.380 50 T HA 0.137 4.486 4.350 -0.001 0.000 0.250 50 T C 0.500 175.186 174.700 -0.022 0.000 1.082 50 T CA 0.164 62.287 62.100 0.039 0.000 0.968 50 T CB -1.059 67.814 68.868 0.008 0.000 1.027 50 T HN 0.153 nan 8.240 nan 0.000 0.575 51 S N -0.267 115.406 115.700 -0.045 0.000 2.578 51 S HA 0.777 5.246 4.470 -0.001 0.000 0.301 51 S C 0.641 175.277 174.600 0.060 0.000 1.091 51 S CA -0.722 57.455 58.200 -0.039 0.000 1.032 51 S CB 1.412 64.533 63.200 -0.133 0.000 1.064 51 S HN 0.418 nan 8.310 nan 0.000 0.508 55 T N 0.521 115.041 114.554 -0.057 0.000 2.677 55 T HA 0.561 4.910 4.350 -0.001 0.000 0.305 55 T C -2.523 172.135 174.700 -0.071 0.000 1.569 55 T CA -0.342 61.648 62.100 -0.184 0.000 0.984 55 T CB 1.820 70.462 68.868 -0.377 0.000 1.629 55 T HN 0.400 nan 8.240 nan 0.000 0.494 56 Q N 0.010 119.748 119.800 -0.103 0.000 2.421 56 Q HA 0.771 5.110 4.340 -0.001 0.000 0.280 56 Q C -1.219 174.725 176.000 -0.094 0.000 1.085 56 Q CA -1.131 54.635 55.803 -0.062 0.000 0.807 56 Q CB 2.496 31.202 28.738 -0.054 0.000 1.405 56 Q HN 0.865 nan 8.270 nan 0.000 0.419 57 A N 1.609 124.384 122.820 -0.074 0.000 2.386 57 A HA 0.891 5.211 4.320 -0.001 0.000 0.308 57 A C -1.292 176.235 177.584 -0.095 0.000 1.128 57 A CA -0.630 51.343 52.037 -0.107 0.000 0.789 57 A CB 1.144 20.095 19.000 -0.082 0.000 1.325 57 A HN 0.618 nan 8.150 nan 0.000 0.437 58 L N 0.540 121.694 121.223 -0.115 0.000 2.333 58 L HA 0.454 4.794 4.340 -0.001 0.000 0.269 58 L C -0.414 176.438 176.870 -0.030 0.000 1.010 58 L CA -1.186 53.611 54.840 -0.072 0.000 0.818 58 L CB 1.571 43.572 42.059 -0.098 0.000 1.306 58 L HN 0.703 nan 8.230 nan 0.000 0.430 59 L N 2.627 123.848 121.223 -0.003 0.000 2.640 59 L HA 0.338 4.677 4.340 -0.001 0.000 0.280 59 L C 0.599 177.505 176.870 0.061 0.000 1.229 59 L CA 1.561 56.410 54.840 0.016 0.000 0.919 59 L CB -0.787 41.278 42.059 0.010 0.000 1.168 59 L HN 0.813 nan 8.230 nan 0.000 0.496 63 V N -1.840 118.290 119.914 0.360 0.000 3.114 63 V HA 0.738 4.858 4.120 -0.001 0.000 0.308 63 V C -0.550 175.701 176.094 0.262 0.000 1.168 63 V CA -1.007 61.478 62.300 0.309 0.000 1.015 63 V CB 2.473 34.354 31.823 0.096 0.000 1.050 63 V HN 0.578 nan 8.190 nan 0.000 0.433 64 K N 1.493 122.001 120.400 0.179 0.000 2.143 64 K HA 0.745 5.064 4.320 -0.001 0.000 0.272 64 K C -1.120 175.377 176.600 -0.172 0.000 1.001 64 K CA -0.658 55.537 56.287 -0.154 0.000 0.915 64 K CB 2.020 34.407 32.500 -0.188 0.000 1.047 64 K HN 0.620 nan 8.250 nan 0.000 0.458 65 V N 5.271 125.009 119.914 -0.294 0.000 2.347 65 V HA 0.147 4.266 4.120 -0.001 0.000 0.280 65 V C 0.866 176.837 176.094 -0.204 0.000 1.021 65 V CA -0.408 61.753 62.300 -0.232 0.000 0.847 65 V CB 0.965 32.617 31.823 -0.284 0.000 0.990 65 V HN 0.740 nan 8.190 nan 0.000 0.444 66 L N 3.567 124.691 121.223 -0.165 0.000 2.253 66 L HA 0.260 4.600 4.340 -0.001 0.000 0.205 66 L C 0.881 177.693 176.870 -0.096 0.000 1.078 66 L CA 0.600 55.346 54.840 -0.156 0.000 0.805 66 L CB 0.080 42.025 42.059 -0.190 0.000 0.963 66 L HN 0.857 nan 8.230 nan 0.000 0.459 67 Q N -1.757 118.005 119.800 -0.064 0.000 2.756 67 Q HA 0.328 4.667 4.340 -0.001 0.000 0.295 67 Q C -1.765 174.369 176.000 0.224 0.000 0.903 67 Q CA -0.885 54.953 55.803 0.059 0.000 0.768 67 Q CB 1.864 30.623 28.738 0.036 0.000 1.472 67 Q HN -0.038 nan 8.270 nan 0.000 0.416 68 Y N 1.960 122.343 120.300 0.138 0.000 2.421 68 Y HA 0.488 5.038 4.550 -0.001 0.000 0.339 68 Y C -1.217 174.769 175.900 0.144 0.000 0.996 68 Y CA -0.545 57.631 58.100 0.127 0.000 1.046 68 Y CB 1.765 40.250 38.460 0.041 0.000 1.226 68 Y HN 0.897 nan 8.280 nan 0.000 0.445 69 N N 2.677 121.152 118.700 -0.376 0.000 2.305 69 N HA 0.351 5.090 4.740 -0.001 0.000 0.248 69 N C 0.669 175.808 175.510 -0.619 0.000 1.290 69 N CA 0.245 53.069 53.050 -0.376 0.000 0.873 69 N CB 1.091 39.501 38.487 -0.129 0.000 1.261 69 N HN 1.029 nan 8.380 nan 0.000 0.504 70 G N -0.842 107.147 108.800 -1.352 0.000 2.376 70 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.208 70 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.208 70 G C -0.728 173.933 174.900 -0.398 0.000 1.032 70 G CA -0.377 44.278 45.100 -0.741 0.000 0.641 70 G HN 0.190 nan 8.290 nan 0.000 0.503 71 W N 0.392 121.360 121.300 -0.553 0.000 2.655 71 W HA 0.826 5.486 4.660 -0.001 0.000 0.358 71 W C -0.438 176.061 176.519 -0.033 0.000 1.100 71 W CA -1.369 55.846 57.345 -0.217 0.000 1.195 71 W CB 0.540 29.986 29.460 -0.023 0.000 1.403 71 W HN 0.068 nan 8.180 nan 0.000 0.589 72 Y N 0.999 121.557 120.300 0.431 0.000 2.323 72 Y HA 0.223 4.773 4.550 -0.001 0.000 0.331 72 Y C 0.493 176.410 175.900 0.028 0.000 1.092 72 Y CA -0.998 57.254 58.100 0.254 0.000 1.150 72 Y CB 0.951 39.488 38.460 0.129 0.000 1.200 72 Y HN 0.263 nan 8.280 nan 0.000 0.472 73 E N 5.064 125.056 120.200 -0.348 0.000 2.200 73 E HA 0.480 4.829 4.350 -0.001 0.000 0.283 73 E C -0.995 175.391 176.600 -0.356 0.000 1.015 73 E CA -0.423 55.427 56.400 -0.916 0.000 0.819 73 E CB 0.603 29.279 29.700 -1.707 0.000 1.081 73 E HN 0.697 nan 8.360 nan 0.000 0.397 74 I N 0.457 120.885 120.570 -0.237 0.000 3.002 74 I HA 0.507 4.677 4.170 -0.001 0.000 0.310 74 I C -1.045 175.030 176.117 -0.070 0.000 1.087 74 I CA -1.080 60.153 61.300 -0.111 0.000 1.017 74 I CB 2.112 40.087 38.000 -0.041 0.000 1.226 74 I HN 0.433 nan 8.210 nan 0.000 0.443 75 Q N 2.651 122.453 119.800 0.004 0.000 2.330 75 Q HA 0.455 4.794 4.340 -0.001 0.000 0.269 75 Q C -0.965 175.093 176.000 0.097 0.000 1.022 75 Q CA -0.649 55.199 55.803 0.074 0.000 0.796 75 Q CB 2.010 30.832 28.738 0.140 0.000 1.271 75 Q HN 0.902 nan 8.270 nan 0.000 0.450 76 T N 0.675 115.212 114.554 -0.027 0.000 2.847 76 T HA 0.361 4.711 4.350 -0.001 0.000 0.279 76 T C -2.063 172.262 174.700 -0.625 0.000 0.984 76 T CA -1.735 60.254 62.100 -0.185 0.000 0.988 76 T CB 0.889 69.698 68.868 -0.099 0.000 1.040 76 T HN 0.413 nan 8.240 nan 0.000 0.528 77 P HA -0.029 nan 4.420 nan 0.000 0.228 77 P C 0.717 177.732 177.300 -0.475 0.000 1.151 77 P CA 0.761 63.213 63.100 -1.080 0.000 0.770 77 P CB -0.157 31.404 31.700 -0.232 0.000 0.786 78 D N -2.361 117.899 120.400 -0.233 0.000 2.328 78 D HA -0.054 4.585 4.640 -0.001 0.000 0.226 78 D C 0.238 176.547 176.300 0.016 0.000 1.066 78 D CA -0.054 53.919 54.000 -0.046 0.000 0.861 78 D CB -0.776 40.023 40.800 -0.003 0.000 0.912 78 D HN -0.036 nan 8.370 nan 0.000 0.521 79 D N -1.731 118.641 120.400 -0.047 0.000 2.946 79 D HA -0.246 4.393 4.640 -0.001 0.000 0.202 79 D C -0.487 175.860 176.300 0.080 0.000 1.068 79 D CA 0.547 54.590 54.000 0.071 0.000 1.011 79 D CB -1.853 39.016 40.800 0.116 0.000 1.105 79 D HN 0.449 nan 8.370 nan 0.000 0.425 80 Y N 1.201 121.480 120.300 -0.035 0.000 2.397 80 Y HA 0.321 4.870 4.550 -0.001 0.000 0.335 80 Y C 1.254 177.143 175.900 -0.017 0.000 1.213 80 Y CA 0.938 59.027 58.100 -0.018 0.000 1.391 80 Y CB 0.743 39.185 38.460 -0.029 0.000 1.293 80 Y HN 0.005 nan 8.280 nan 0.000 0.557 81 T N 1.404 115.850 114.554 -0.181 0.000 2.908 81 T HA 0.910 5.259 4.350 -0.001 0.000 0.290 81 T C -0.250 174.456 174.700 0.009 0.000 1.034 81 T CA -0.176 61.877 62.100 -0.079 0.000 1.010 81 T CB 1.785 70.567 68.868 -0.144 0.000 1.068 81 T HN 1.025 nan 8.240 nan 0.000 0.481 82 G N 0.019 108.828 108.800 0.016 0.000 2.430 82 G HA2 0.505 4.464 3.960 -0.001 0.000 0.300 82 G HA3 0.505 4.464 3.960 -0.001 0.000 0.300 82 G C -2.491 172.445 174.900 0.059 0.000 1.330 82 G CA -1.126 44.056 45.100 0.137 0.000 0.813 82 G HN 0.704 nan 8.290 nan 0.000 0.487 83 W N 0.243 121.664 121.300 0.203 0.000 2.632 83 W HA 0.651 5.310 4.660 -0.001 0.000 0.328 83 W C 0.154 176.936 176.519 0.439 0.000 1.044 83 W CA -0.721 56.803 57.345 0.298 0.000 1.225 83 W CB 2.087 31.696 29.460 0.248 0.000 1.396 83 W HN 0.535 nan 8.180 nan 0.000 0.499 84 V N -0.647 119.619 119.914 0.587 0.000 2.914 84 V HA 0.486 4.606 4.120 -0.001 0.000 0.314 84 V C 0.024 175.998 176.094 -0.200 0.000 1.084 84 V CA -1.170 61.275 62.300 0.241 0.000 0.963 84 V CB 1.562 33.464 31.823 0.131 0.000 1.025 84 V HN 0.677 nan 8.190 nan 0.000 0.432 85 H N 2.674 121.142 119.070 -1.003 0.000 2.948 85 H HA 0.182 4.737 4.556 -0.001 0.000 0.351 85 H C 0.719 175.804 175.328 -0.406 0.000 1.079 85 H CA 0.867 56.174 56.048 -1.235 0.000 1.407 85 H CB 0.844 30.068 29.762 -0.896 0.000 1.373 85 H HN 0.957 nan 8.280 nan 0.000 0.605 89 I N -1.120 119.220 120.570 -0.383 0.000 2.846 89 I HA 0.904 5.074 4.170 -0.001 0.000 0.307 89 I C -0.340 175.754 176.117 -0.037 0.000 1.053 89 I CA -0.680 60.422 61.300 -0.330 0.000 1.050 89 I CB 2.335 40.212 38.000 -0.205 0.000 1.239 89 I HN -0.067 nan 8.210 nan 0.000 0.439 90 T N 4.774 119.359 114.554 0.052 0.000 2.853 90 T HA 0.457 4.807 4.350 -0.001 0.000 0.317 90 T C -2.352 172.308 174.700 -0.066 0.000 1.059 90 T CA -0.929 61.212 62.100 0.068 0.000 0.954 90 T CB 0.736 69.644 68.868 0.067 0.000 0.994 90 T HN 0.479 nan 8.240 nan 0.000 0.479 94 K N 0.915 121.244 120.400 -0.119 0.000 2.103 94 K HA -0.041 4.279 4.320 -0.001 0.000 0.207 94 K C 1.538 178.038 176.600 -0.167 0.000 1.048 94 K CA 2.333 58.337 56.287 -0.471 0.000 0.930 94 K CB -0.656 31.578 32.500 -0.444 0.000 0.716 94 K HN 0.636 nan 8.250 nan 0.000 0.444 95 E N -0.015 120.148 120.200 -0.062 0.000 2.051 95 E HA -0.094 4.255 4.350 -0.001 0.000 0.192 95 E C 2.108 178.727 176.600 0.033 0.000 0.991 95 E CA 1.423 57.816 56.400 -0.011 0.000 0.799 95 E CB -0.098 29.601 29.700 -0.001 0.000 0.748 95 E HN 0.277 nan 8.360 nan 0.000 0.449 96 R N -0.858 119.674 120.500 0.054 0.000 2.090 96 R HA -0.090 4.249 4.340 -0.001 0.000 0.228 96 R C 2.241 178.635 176.300 0.157 0.000 1.110 96 R CA 1.147 57.303 56.100 0.094 0.000 0.973 96 R CB -0.374 29.976 30.300 0.084 0.000 0.869 96 R HN 0.263 nan 8.270 nan 0.000 0.440 97 Y N 2.049 122.341 120.300 -0.014 0.000 2.181 97 Y HA -0.239 4.311 4.550 -0.001 0.000 0.288 97 Y C 1.597 177.521 175.900 0.040 0.000 1.146 97 Y CA 1.705 59.808 58.100 0.005 0.000 1.164 97 Y CB -0.050 38.324 38.460 -0.144 0.000 0.982 97 Y HN -0.010 nan 8.280 nan 0.000 0.515 98 D N 0.217 120.698 120.400 0.135 0.000 2.117 98 D HA -0.165 4.475 4.640 -0.001 0.000 0.197 98 D C 1.977 178.293 176.300 0.026 0.000 0.987 98 D CA 1.692 55.721 54.000 0.048 0.000 0.829 98 D CB -0.252 40.569 40.800 0.034 0.000 0.961 98 D HN 0.556 nan 8.370 nan 0.000 0.460 99 E N 0.007 120.240 120.200 0.056 0.000 2.058 99 E HA -0.171 4.178 4.350 -0.001 0.000 0.194 99 E C 1.972 178.605 176.600 0.055 0.000 0.997 99 E CA 0.598 57.027 56.400 0.050 0.000 0.801 99 E CB -0.172 29.570 29.700 0.071 0.000 0.746 99 E HN 0.422 nan 8.360 nan 0.000 0.450 100 W N 2.077 123.342 121.300 -0.058 0.000 2.317 100 W HA -0.243 4.416 4.660 -0.001 0.000 0.318 100 W C 1.525 177.989 176.519 -0.092 0.000 1.227 100 W CA 1.468 58.769 57.345 -0.073 0.000 1.269 100 W CB -0.357 29.046 29.460 -0.095 0.000 1.155 100 W HN 0.079 nan 8.180 nan 0.000 0.484 101 N N 0.440 119.080 118.700 -0.101 0.000 2.223 101 N HA -0.155 4.585 4.740 -0.001 0.000 0.185 101 N C 1.798 177.226 175.510 -0.136 0.000 1.016 101 N CA 1.490 54.449 53.050 -0.153 0.000 0.863 101 N CB -0.643 37.768 38.487 -0.126 0.000 0.983 101 N HN 0.335 nan 8.380 nan 0.000 0.429 102 R N 0.510 120.946 120.500 -0.106 0.000 2.153 102 R HA 0.179 4.519 4.340 -0.001 0.000 0.218 102 R C 0.615 176.847 176.300 -0.114 0.000 1.072 102 R CA 0.177 56.231 56.100 -0.077 0.000 0.990 102 R CB -0.006 30.269 30.300 -0.041 0.000 0.889 102 R HN 0.065 nan 8.270 nan 0.000 0.452 103 A N 2.176 124.880 122.820 -0.193 0.000 2.488 103 A HA -0.023 4.296 4.320 -0.001 0.000 0.249 103 A C -0.061 177.406 177.584 -0.196 0.000 1.083 103 A CA -0.194 51.720 52.037 -0.204 0.000 0.768 103 A CB 0.092 18.919 19.000 -0.289 0.000 1.017 103 A HN 0.267 nan 8.150 nan 0.000 0.496 104 E N 1.811 121.958 120.200 -0.088 0.000 2.414 104 E HA 0.094 4.443 4.350 -0.001 0.000 0.263 104 E C -0.205 176.366 176.600 -0.048 0.000 1.000 104 E CA -0.067 56.321 56.400 -0.020 0.000 0.914 104 E CB 0.440 30.215 29.700 0.126 0.000 0.948 104 E HN 0.445 nan 8.360 nan 0.000 0.444 105 K N 3.387 123.711 120.400 -0.125 0.000 2.095 105 K HA 0.367 4.686 4.320 -0.001 0.000 0.252 105 K C -0.113 176.314 176.600 -0.289 0.000 0.977 105 K CA -0.851 55.311 56.287 -0.208 0.000 0.900 105 K CB 0.900 33.256 32.500 -0.240 0.000 1.060 105 K HN 0.473 nan 8.250 nan 0.000 0.449 106 I N 2.209 122.570 120.570 -0.348 0.000 2.331 106 I HA 0.147 4.316 4.170 -0.001 0.000 0.292 106 I C -0.046 175.827 176.117 -0.407 0.000 0.998 106 I CA -0.790 60.194 61.300 -0.528 0.000 1.267 106 I CB 1.087 38.780 38.000 -0.513 0.000 1.386 106 I HN 0.102 nan 8.210 nan 0.000 0.476 107 V N 7.499 127.109 119.914 -0.507 0.000 2.370 107 V HA 0.264 4.383 4.120 -0.001 0.000 0.279 107 V C 0.321 176.130 176.094 -0.475 0.000 1.029 107 V CA -0.807 61.140 62.300 -0.588 0.000 0.870 107 V CB 1.770 32.938 31.823 -1.092 0.000 0.984 107 V HN 0.392 nan 8.190 nan 0.000 0.451 108 V N 5.281 124.995 119.914 -0.332 0.000 2.508 108 V HA 0.155 4.274 4.120 -0.001 0.000 0.281 108 V C 1.371 177.308 176.094 -0.261 0.000 1.041 108 V CA 0.784 62.949 62.300 -0.226 0.000 1.016 108 V CB 1.026 32.770 31.823 -0.131 0.000 0.984 108 V HN 1.110 nan 8.190 nan 0.000 0.478 109 T N 0.018 114.443 114.554 -0.215 0.000 2.969 109 T HA 0.135 4.484 4.350 -0.001 0.000 0.250 109 T C 0.810 175.392 174.700 -0.196 0.000 1.021 109 T CA -0.002 61.985 62.100 -0.188 0.000 1.003 109 T CB 0.255 69.053 68.868 -0.115 0.000 1.040 109 T HN 0.457 nan 8.240 nan 0.000 0.492 110 S N 1.082 116.683 115.700 -0.165 0.000 2.601 110 S HA 0.310 4.780 4.470 -0.001 0.000 0.271 110 S C 0.860 175.310 174.600 -0.249 0.000 1.305 110 S CA -0.685 57.402 58.200 -0.188 0.000 1.022 110 S CB 0.670 63.828 63.200 -0.070 0.000 0.940 110 S HN 0.316 nan 8.310 nan 0.000 0.525 111 H N 0.899 119.825 119.070 -0.240 0.000 2.319 111 H HA -0.051 4.505 4.556 -0.001 0.000 0.299 111 H C -0.395 174.653 175.328 -0.467 0.000 1.092 111 H CA 1.596 57.346 56.048 -0.496 0.000 1.302 111 H CB -0.008 29.210 29.762 -0.906 0.000 1.373 111 H HN 0.517 nan 8.280 nan 0.000 0.497 112 Y N -1.370 118.988 120.300 0.097 0.000 2.545 112 Y HA 0.583 5.132 4.550 -0.001 0.000 0.348 112 Y C 0.762 176.649 175.900 -0.020 0.000 1.002 112 Y CA -0.644 57.456 58.100 0.000 0.000 1.039 112 Y CB 2.233 40.694 38.460 0.003 0.000 1.271 112 Y HN 0.245 nan 8.280 nan 0.000 0.467 113 G N 0.468 109.290 108.800 0.038 0.000 2.341 113 G HA2 0.560 4.520 3.960 -0.001 0.000 0.299 113 G HA3 0.560 4.520 3.960 -0.001 0.000 0.299 113 G C -2.358 172.354 174.900 -0.313 0.000 1.274 113 G CA -0.865 44.250 45.100 0.026 0.000 0.853 113 G HN 0.273 nan 8.290 nan 0.000 0.493 114 F N 0.181 120.162 119.950 0.051 0.000 2.588 114 F HA 0.784 5.310 4.527 -0.001 0.000 0.314 114 F C 0.600 176.276 175.800 -0.207 0.000 1.069 114 F CA -0.418 57.479 58.000 -0.170 0.000 0.931 114 F CB 2.545 41.267 39.000 -0.464 0.000 1.260 114 F HN 0.715 nan 8.300 nan 0.000 0.465 115 A N 1.557 124.383 122.820 0.010 0.000 2.312 115 A HA 0.784 5.103 4.320 -0.001 0.000 0.328 115 A C -1.831 175.700 177.584 -0.088 0.000 1.158 115 A CA -0.347 51.749 52.037 0.099 0.000 0.821 115 A CB 0.404 19.551 19.000 0.246 0.000 1.170 115 A HN 0.675 nan 8.150 nan 0.000 0.490 116 Y N -0.369 120.114 120.300 0.304 0.000 2.562 116 Y HA 0.341 4.891 4.550 -0.000 0.000 0.343 116 Y C 1.249 177.285 175.900 0.227 0.000 1.025 116 Y CA -0.642 57.585 58.100 0.212 0.000 1.082 116 Y CB 1.757 40.295 38.460 0.130 0.000 1.264 116 Y HN 0.843 nan 8.280 nan 0.000 0.478 117 E N 0.850 121.236 120.200 0.310 0.000 2.204 117 E HA -0.069 4.280 4.350 -0.001 0.000 0.194 117 E C -0.365 176.405 176.600 0.284 0.000 0.989 117 E CA 1.081 57.628 56.400 0.245 0.000 0.824 117 E CB 0.252 30.034 29.700 0.137 0.000 0.756 117 E HN 0.452 nan 8.360 nan 0.000 0.477 118 K N 0.352 120.816 120.400 0.106 0.000 2.395 118 K HA 0.263 4.582 4.320 -0.001 0.000 0.247 118 K C -2.635 173.543 176.600 -0.703 0.000 0.973 118 K CA -2.183 53.936 56.287 -0.280 0.000 0.828 118 K CB 1.860 34.222 32.500 -0.232 0.000 1.272 118 K HN -0.227 nan 8.250 nan 0.000 0.439 119 P HA 0.021 nan 4.420 nan 0.000 0.241 119 P C -1.305 175.164 177.300 -1.384 0.000 1.760 119 P CA 0.528 62.653 63.100 -1.626 0.000 1.081 119 P CB -0.177 30.862 31.700 -1.101 0.000 1.975 120 D N 0.940 120.656 120.400 -1.140 0.000 2.521 120 D HA 0.027 4.667 4.640 -0.001 0.000 0.195 120 D C 0.408 176.352 176.300 -0.593 0.000 1.286 120 D CA -0.286 53.394 54.000 -0.533 0.000 0.854 120 D CB 0.963 41.554 40.800 -0.348 0.000 1.723 120 D HN -0.057 nan 8.370 nan 0.000 0.550 121 E N 0.786 120.702 120.200 -0.472 0.000 2.516 121 E HA -0.049 4.301 4.350 -0.001 0.000 0.199 121 E C 1.311 177.545 176.600 -0.610 0.000 1.069 121 E CA 0.634 56.444 56.400 -0.983 0.000 0.876 121 E CB 0.254 29.755 29.700 -0.332 0.000 0.843 121 E HN 0.401 nan 8.360 nan 0.000 0.530 122 S N -0.235 115.268 115.700 -0.328 0.000 2.556 122 S HA 0.029 4.499 4.470 -0.001 0.000 0.216 122 S C 1.008 175.545 174.600 -0.105 0.000 0.970 122 S CA -0.301 57.807 58.200 -0.154 0.000 0.912 122 S CB 0.108 63.249 63.200 -0.099 0.000 0.790 122 S HN 0.127 nan 8.310 nan 0.000 0.504 123 S N 0.817 116.434 115.700 -0.139 0.000 2.655 123 S HA 0.428 4.897 4.470 -0.001 0.000 0.265 123 S C -0.094 174.585 174.600 0.133 0.000 1.240 123 S CA -0.617 57.573 58.200 -0.017 0.000 0.986 123 S CB 0.280 63.454 63.200 -0.044 0.000 0.985 123 S HN 0.342 nan 8.310 nan 0.000 0.562 124 Q N 2.115 121.976 119.800 0.102 0.000 2.255 124 Q HA 0.267 4.607 4.340 -0.001 0.000 0.280 124 Q C -2.354 173.738 176.000 0.154 0.000 1.068 124 Q CA -1.282 54.579 55.803 0.098 0.000 0.911 124 Q CB 0.212 28.981 28.738 0.052 0.000 1.157 124 Q HN 0.449 nan 8.270 nan 0.000 0.380 125 P HA -0.037 nan 4.420 nan 0.000 0.272 125 P C -0.260 177.047 177.300 0.012 0.000 1.223 125 P CA -0.095 62.973 63.100 -0.053 0.000 0.784 125 P CB 1.111 32.692 31.700 -0.199 0.000 0.923 126 V N 0.631 120.562 119.914 0.028 0.000 2.672 126 V HA 0.038 4.158 4.120 -0.001 0.000 0.242 126 V C 1.223 177.339 176.094 0.038 0.000 1.059 126 V CA 1.842 64.150 62.300 0.013 0.000 1.081 126 V CB -0.191 31.637 31.823 0.008 0.000 0.752 126 V HN 0.893 nan 8.190 nan 0.000 0.472 127 S N -0.366 115.425 115.700 0.151 0.000 2.595 127 S HA 0.285 4.754 4.470 -0.001 0.000 0.270 127 S C -1.673 173.056 174.600 0.215 0.000 1.145 127 S CA -0.783 57.533 58.200 0.193 0.000 0.825 127 S CB 1.651 64.982 63.200 0.219 0.000 1.107 127 S HN 0.408 nan 8.310 nan 0.000 0.461 128 D N 0.626 121.054 120.400 0.047 0.000 2.361 128 D HA 0.422 5.062 4.640 -0.001 0.000 0.239 128 D C 0.614 176.825 176.300 -0.148 0.000 1.200 128 D CA -0.183 53.587 54.000 -0.382 0.000 0.915 128 D CB 0.929 41.451 40.800 -0.463 0.000 1.170 128 D HN 1.195 nan 8.370 nan 0.000 0.444 129 V N -2.457 117.341 119.914 -0.194 0.000 3.040 129 V HA 0.751 4.871 4.120 -0.001 0.000 0.312 129 V C 0.011 176.084 176.094 -0.035 0.000 1.115 129 V CA -0.953 61.305 62.300 -0.069 0.000 0.998 129 V CB 1.301 33.101 31.823 -0.039 0.000 1.042 129 V HN 0.754 nan 8.190 nan 0.000 0.433 130 V N -0.573 119.345 119.914 0.006 0.000 3.074 130 V HA 1.018 5.137 4.120 -0.001 0.000 0.314 130 V C 0.584 176.679 176.094 0.001 0.000 1.117 130 V CA -0.612 61.715 62.300 0.045 0.000 1.014 130 V CB 1.366 33.251 31.823 0.103 0.000 1.057 130 V HN 2.183 nan 8.190 nan 0.000 0.438 131 A N 0.999 123.807 122.820 -0.020 0.000 2.565 131 A HA 0.496 4.815 4.320 -0.001 0.000 0.237 131 A C 1.582 179.184 177.584 0.030 0.000 1.053 131 A CA 0.984 52.987 52.037 -0.057 0.000 0.755 131 A CB -0.858 18.067 19.000 -0.125 0.000 0.980 131 A HN 2.890 nan 8.150 nan 0.000 0.506 132 G N 2.063 110.866 108.800 0.005 0.000 2.234 132 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.235 132 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.235 132 G C 0.243 175.239 174.900 0.160 0.000 0.997 132 G CA 0.252 45.468 45.100 0.193 0.000 0.623 132 G HN 0.957 nan 8.290 nan 0.000 0.514 133 N N 0.904 119.623 118.700 0.033 0.000 2.454 133 N HA 0.404 5.143 4.740 -0.001 0.000 0.254 133 N C 0.110 175.593 175.510 -0.045 0.000 1.228 133 N CA 0.348 53.402 53.050 0.006 0.000 0.900 133 N CB 0.224 38.694 38.487 -0.030 0.000 1.089 133 N HN 0.358 nan 8.380 nan 0.000 0.449 134 R N 2.347 122.851 120.500 0.008 0.000 2.514 134 R HA 0.478 4.817 4.340 -0.001 0.000 0.296 134 R C -1.041 175.290 176.300 0.051 0.000 1.012 134 R CA -0.615 55.468 56.100 -0.028 0.000 0.897 134 R CB 1.504 31.812 30.300 0.013 0.000 1.184 134 R HN 0.344 nan 8.270 nan 0.000 0.440 135 L N 1.672 122.860 121.223 -0.058 0.000 2.341 135 L HA 0.503 4.842 4.340 -0.001 0.000 0.267 135 L C -0.118 176.673 176.870 -0.132 0.000 1.009 135 L CA -1.090 53.745 54.840 -0.009 0.000 0.819 135 L CB 2.268 44.249 42.059 -0.128 0.000 1.323 135 L HN 0.420 nan 8.230 nan 0.000 0.425 136 K N 1.309 121.614 120.400 -0.159 0.000 2.412 136 K HA -0.005 4.314 4.320 -0.001 0.000 0.284 136 K C -0.846 175.763 176.600 0.015 0.000 1.046 136 K CA -0.401 55.745 56.287 -0.235 0.000 0.999 136 K CB 0.518 32.882 32.500 -0.227 0.000 0.941 136 K HN 0.396 nan 8.250 nan 0.000 0.474 137 W N 5.165 126.346 121.300 -0.200 0.000 2.368 137 W HA 0.066 4.725 4.660 -0.001 0.000 0.316 137 W C 0.112 176.577 176.519 -0.089 0.000 1.375 137 W CA -0.389 56.871 57.345 -0.142 0.000 1.261 137 W CB 0.649 30.000 29.460 -0.183 0.000 1.298 137 W HN 0.731 nan 8.180 nan 0.000 0.539 138 E N 3.111 123.373 120.200 0.102 0.000 2.465 138 E HA 0.283 4.633 4.350 -0.001 0.000 0.209 138 E C 0.827 177.334 176.600 -0.155 0.000 0.951 138 E CA 0.598 56.960 56.400 -0.064 0.000 0.997 138 E CB 0.921 30.622 29.700 0.000 0.000 1.025 138 E HN 0.561 nan 8.360 nan 0.000 0.500 139 G N 0.003 108.731 108.800 -0.119 0.000 2.317 139 G HA2 0.305 4.264 3.960 -0.001 0.000 0.293 139 G HA3 0.305 4.264 3.960 -0.001 0.000 0.293 139 G C -1.244 173.861 174.900 0.342 0.000 1.287 139 G CA -0.512 44.575 45.100 -0.022 0.000 0.850 139 G HN -0.041 nan 8.290 nan 0.000 0.515 140 S N -0.663 115.229 115.700 0.321 0.000 2.546 140 S HA 0.801 5.270 4.470 -0.001 0.000 0.274 140 S C -0.900 173.878 174.600 0.298 0.000 1.121 140 S CA -0.711 57.738 58.200 0.416 0.000 0.887 140 S CB 2.293 65.761 63.200 0.447 0.000 1.094 140 S HN 0.705 nan 8.310 nan 0.000 0.474 141 K N 0.936 121.518 120.400 0.303 0.000 2.588 141 K HA 0.548 4.867 4.320 -0.001 0.000 0.250 141 K C 0.526 177.251 176.600 0.210 0.000 0.972 141 K CA 0.177 56.597 56.287 0.222 0.000 0.821 141 K CB 1.354 33.982 32.500 0.213 0.000 1.249 141 K HN 0.918 nan 8.250 nan 0.000 0.442 142 G N 2.615 111.507 108.800 0.154 0.000 2.634 142 G HA2 -0.373 3.586 3.960 -0.001 0.000 0.309 142 G HA3 -0.373 3.586 3.960 -0.001 0.000 0.309 142 G C 0.133 175.133 174.900 0.166 0.000 1.265 142 G CA 0.372 45.571 45.100 0.166 0.000 0.998 142 G HN 0.812 nan 8.290 nan 0.000 0.551 143 H N 0.529 119.638 119.070 0.064 0.000 2.640 143 H HA 0.503 5.059 4.556 -0.000 0.000 0.312 143 H C -0.457 174.549 175.328 -0.536 0.000 1.110 143 H CA -0.038 55.881 56.048 -0.216 0.000 1.098 143 H CB -0.444 29.157 29.762 -0.267 0.000 1.485 143 H HN 0.207 nan 8.280 nan 0.000 0.526 144 F N -0.052 119.778 119.950 -0.200 0.000 2.588 144 F HA 0.260 4.786 4.527 -0.002 0.000 0.310 144 F C -0.871 174.839 175.800 -0.150 0.000 1.082 144 F CA -1.007 56.903 58.000 -0.150 0.000 0.929 144 F CB 1.134 40.210 39.000 0.127 0.000 1.254 144 F HN -0.048 nan 8.300 nan 0.000 0.455 145 Y N 1.121 121.609 120.300 0.314 0.000 2.320 145 Y HA 0.336 4.886 4.550 -0.000 0.000 0.334 145 Y C 0.203 176.289 175.900 0.310 0.000 1.055 145 Y CA -0.956 57.318 58.100 0.290 0.000 1.143 145 Y CB 0.929 39.403 38.460 0.024 0.000 1.193 145 Y HN 0.454 nan 8.280 nan 0.000 0.477 146 Q N 3.550 123.600 119.800 0.417 0.000 2.286 146 Q HA 0.563 4.902 4.340 -0.001 0.000 0.257 146 Q C -1.007 175.069 176.000 0.126 0.000 0.941 146 Q CA -0.524 55.268 55.803 -0.018 0.000 0.912 146 Q CB 0.836 29.536 28.738 -0.063 0.000 1.192 146 Q HN 0.701 nan 8.270 nan 0.000 0.410 147 V N 0.345 120.262 119.914 0.006 0.000 3.130 147 V HA 0.879 4.998 4.120 -0.001 0.000 0.310 147 V C -0.837 175.311 176.094 0.089 0.000 1.158 147 V CA -0.706 61.642 62.300 0.081 0.000 1.029 147 V CB 1.906 33.765 31.823 0.060 0.000 1.057 147 V HN 0.836 nan 8.190 nan 0.000 0.436 148 S N 0.645 116.428 115.700 0.138 0.000 2.569 148 S HA 0.829 5.298 4.470 -0.001 0.000 0.280 148 S C -1.372 173.432 174.600 0.339 0.000 1.111 148 S CA -0.648 57.701 58.200 0.248 0.000 0.887 148 S CB 1.628 64.947 63.200 0.198 0.000 1.095 148 S HN 0.763 nan 8.310 nan 0.000 0.476 149 Y N 1.233 121.640 120.300 0.179 0.000 2.374 149 Y HA 0.440 4.989 4.550 -0.001 0.000 0.322 149 Y C -1.613 174.318 175.900 0.053 0.000 1.275 149 Y CA -2.029 56.162 58.100 0.151 0.000 1.307 149 Y CB 0.468 38.956 38.460 0.047 0.000 1.282 149 Y HN 0.443 nan 8.280 nan 0.000 0.509 150 P HA -0.137 nan 4.420 nan 0.000 0.219 150 P C 0.303 177.528 177.300 -0.126 0.000 1.146 150 P CA 1.900 64.736 63.100 -0.439 0.000 0.808 150 P CB 0.106 31.395 31.700 -0.685 0.000 0.779 151 D N -2.837 117.516 120.400 -0.078 0.000 2.349 151 D HA 0.141 4.780 4.640 -0.001 0.000 0.215 151 D C 1.417 177.677 176.300 -0.066 0.000 1.016 151 D CA 0.733 54.647 54.000 -0.144 0.000 0.870 151 D CB -0.535 40.032 40.800 -0.388 0.000 0.917 151 D HN 0.183 nan 8.370 nan 0.000 0.524 152 G N -0.036 108.777 108.800 0.021 0.000 2.231 152 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.206 152 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.206 152 G C 0.281 175.204 174.900 0.038 0.000 0.996 152 G CA -0.385 44.741 45.100 0.044 0.000 0.645 152 G HN 0.309 nan 8.290 nan 0.000 0.498 153 R N 0.979 121.468 120.500 -0.018 0.000 2.638 153 R HA 0.351 4.690 4.340 -0.001 0.000 0.268 153 R C 0.244 176.602 176.300 0.097 0.000 1.006 153 R CA 0.680 56.731 56.100 -0.082 0.000 1.088 153 R CB 0.306 30.344 30.300 -0.436 0.000 0.950 153 R HN 0.273 nan 8.270 nan 0.000 0.419 154 K N 1.175 121.611 120.400 0.060 0.000 2.164 154 K HA 0.689 5.008 4.320 -0.001 0.000 0.258 154 K C -0.830 175.827 176.600 0.094 0.000 0.951 154 K CA -0.600 55.739 56.287 0.087 0.000 0.844 154 K CB 2.190 34.708 32.500 0.030 0.000 1.099 154 K HN 0.651 nan 8.250 nan 0.000 0.435 155 A N 1.855 124.712 122.820 0.060 0.000 2.557 155 A HA 0.637 4.956 4.320 -0.001 0.000 0.292 155 A C -2.092 175.406 177.584 -0.144 0.000 1.139 155 A CA -0.732 51.370 52.037 0.109 0.000 0.665 155 A CB 0.817 20.025 19.000 0.347 0.000 1.285 155 A HN 0.575 nan 8.150 nan 0.000 0.433 156 Y N -0.638 119.813 120.300 0.251 0.000 2.425 156 Y HA 0.678 5.228 4.550 -0.000 0.000 0.344 156 Y C -0.318 175.843 175.900 0.436 0.000 0.969 156 Y CA -0.481 57.796 58.100 0.295 0.000 1.052 156 Y CB 2.133 40.663 38.460 0.117 0.000 1.215 156 Y HN 0.566 nan 8.280 nan 0.000 0.451 157 L N 2.242 123.817 121.223 0.588 0.000 2.341 157 L HA 0.433 4.772 4.340 -0.001 0.000 0.278 157 L C 0.125 177.223 176.870 0.380 0.000 1.005 157 L CA -0.865 54.264 54.840 0.481 0.000 0.818 157 L CB 2.053 44.276 42.059 0.274 0.000 1.259 157 L HN 0.628 nan 8.230 nan 0.000 0.418 158 S N 2.000 117.818 115.700 0.197 0.000 2.552 158 S HA 0.011 4.480 4.470 -0.001 0.000 0.289 158 S C 1.150 175.539 174.600 -0.352 0.000 1.304 158 S CA -0.078 57.879 58.200 -0.405 0.000 1.063 158 S CB 0.494 63.558 63.200 -0.227 0.000 0.848 158 S HN 0.634 nan 8.310 nan 0.000 0.499 159 K N 2.989 122.941 120.400 -0.746 0.000 2.360 159 K HA -0.040 4.280 4.320 -0.001 0.000 0.201 159 K C 1.852 178.271 176.600 -0.303 0.000 1.046 159 K CA 1.090 56.957 56.287 -0.700 0.000 0.945 159 K CB -0.108 31.643 32.500 -1.248 0.000 0.750 159 K HN 0.489 nan 8.250 nan 0.000 0.464 160 S N 1.140 116.735 115.700 -0.175 0.000 2.489 160 S HA 0.006 4.476 4.470 -0.001 0.000 0.228 160 S C 1.652 176.249 174.600 -0.004 0.000 0.995 160 S CA 0.623 58.826 58.200 0.005 0.000 0.934 160 S CB -0.054 63.190 63.200 0.072 0.000 0.771 160 S HN 0.442 nan 8.310 nan 0.000 0.522 161 I N -1.046 119.514 120.570 -0.016 0.000 4.081 161 I HA 0.407 4.576 4.170 -0.001 0.000 0.333 161 I C 0.084 176.179 176.117 -0.038 0.000 1.413 161 I CA -0.487 60.808 61.300 -0.008 0.000 1.110 161 I CB 0.555 38.575 38.000 0.033 0.000 1.082 161 I HN 0.144 nan 8.210 nan 0.000 0.402 162 S N 0.902 116.584 115.700 -0.028 0.000 2.588 162 S HA 0.714 5.183 4.470 -0.001 0.000 0.269 162 S C -1.127 173.453 174.600 -0.033 0.000 1.157 162 S CA -0.600 57.559 58.200 -0.068 0.000 0.824 162 S CB 2.053 65.231 63.200 -0.037 0.000 1.126 162 S HN 0.526 nan 8.310 nan 0.000 0.464 163 Q N -1.089 118.570 119.800 -0.235 0.000 2.522 163 Q HA 0.624 4.963 4.340 -0.001 0.000 0.285 163 Q C -3.432 172.197 176.000 -0.618 0.000 0.982 163 Q CA -2.222 53.376 55.803 -0.342 0.000 0.805 163 Q CB 1.202 29.867 28.738 -0.122 0.000 1.457 163 Q HN 0.383 nan 8.270 nan 0.000 0.394 164 P HA -0.044 nan 4.420 nan 0.000 0.268 164 P C 0.022 177.109 177.300 -0.356 0.000 1.204 164 P CA 0.146 62.724 63.100 -0.870 0.000 0.768 164 P CB 0.735 31.798 31.700 -1.063 0.000 0.842 165 E N 3.168 123.206 120.200 -0.269 0.000 2.085 165 E HA -0.274 4.075 4.350 -0.001 0.000 0.194 165 E C 1.664 178.310 176.600 0.076 0.000 0.994 165 E CA 1.628 57.992 56.400 -0.059 0.000 0.801 165 E CB -0.246 29.407 29.700 -0.079 0.000 0.743 165 E HN 0.485 nan 8.360 nan 0.000 0.453 166 A N 0.808 123.644 122.820 0.028 0.000 1.858 166 A HA -0.104 4.215 4.320 -0.001 0.000 0.216 166 A C 2.481 180.082 177.584 0.030 0.000 1.190 166 A CA 1.855 53.916 52.037 0.040 0.000 0.617 166 A CB -1.320 17.710 19.000 0.050 0.000 0.827 166 A HN 0.461 nan 8.150 nan 0.000 0.443 167 G N -1.820 106.992 108.800 0.019 0.000 2.422 167 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.218 167 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.218 167 G C 1.370 176.288 174.900 0.029 0.000 1.146 167 G CA 1.096 46.202 45.100 0.010 0.000 0.769 167 G HN 0.688 nan 8.290 nan 0.000 0.547 168 W N 1.638 122.850 121.300 -0.146 0.000 2.335 168 W HA -0.104 4.555 4.660 -0.001 0.000 0.311 168 W C 2.814 179.253 176.519 -0.134 0.000 1.213 168 W CA 1.768 59.021 57.345 -0.153 0.000 1.274 168 W CB -0.169 29.176 29.460 -0.191 0.000 1.148 168 W HN 0.087 nan 8.180 nan 0.000 0.498 169 R N -0.108 120.319 120.500 -0.122 0.000 2.081 169 R HA -0.126 4.214 4.340 -0.001 0.000 0.235 169 R C 2.454 178.600 176.300 -0.256 0.000 1.131 169 R CA 1.633 57.549 56.100 -0.306 0.000 0.960 169 R CB -1.087 29.149 30.300 -0.106 0.000 0.856 169 R HN 0.257 nan 8.270 nan 0.000 0.436 170 A N 1.033 123.767 122.820 -0.144 0.000 1.908 170 A HA -0.186 4.133 4.320 -0.001 0.000 0.218 170 A C 2.102 179.601 177.584 -0.141 0.000 1.181 170 A CA 2.068 54.038 52.037 -0.112 0.000 0.627 170 A CB -0.417 18.547 19.000 -0.061 0.000 0.818 170 A HN 0.449 nan 8.150 nan 0.000 0.445 171 S N -1.675 113.922 115.700 -0.172 0.000 2.556 171 S HA 0.308 4.778 4.470 -0.001 0.000 0.216 171 S C 0.331 174.788 174.600 -0.238 0.000 0.970 171 S CA -0.390 57.712 58.200 -0.165 0.000 0.912 171 S CB -0.405 62.726 63.200 -0.115 0.000 0.790 171 S HN 0.213 nan 8.310 nan 0.000 0.504 172 L N 3.215 124.216 121.223 -0.370 0.000 2.455 172 L HA 0.334 4.673 4.340 -0.001 0.000 0.272 172 L C -0.130 176.585 176.870 -0.258 0.000 1.174 172 L CA 0.477 55.035 54.840 -0.469 0.000 0.869 172 L CB 0.263 41.885 42.059 -0.728 0.000 1.130 172 L HN 0.168 nan 8.230 nan 0.000 0.474 173 K N 4.943 125.246 120.400 -0.161 0.000 2.159 173 K HA 0.343 4.662 4.320 -0.001 0.000 0.266 173 K C -0.231 176.392 176.600 0.038 0.000 0.975 173 K CA -0.384 55.868 56.287 -0.059 0.000 0.865 173 K CB 1.337 33.823 32.500 -0.024 0.000 1.087 173 K HN 0.572 nan 8.250 nan 0.000 0.446 174 Q N 1.244 121.021 119.800 -0.037 0.000 2.135 174 Q HA 0.017 4.357 4.340 -0.001 0.000 0.222 174 Q C -0.416 175.508 176.000 -0.126 0.000 0.808 174 Q CA -0.279 55.485 55.803 -0.065 0.000 1.049 174 Q CB 0.685 29.379 28.738 -0.073 0.000 1.168 174 Q HN 0.642 nan 8.270 nan 0.000 0.483 175 D N -0.660 119.674 120.400 -0.110 0.000 2.360 175 D HA -0.018 4.622 4.640 -0.001 0.000 0.242 175 D C 1.177 177.391 176.300 -0.142 0.000 1.184 175 D CA -0.294 53.635 54.000 -0.119 0.000 0.930 175 D CB 1.786 42.533 40.800 -0.088 0.000 1.161 175 D HN -0.206 nan 8.370 nan 0.000 0.447 176 V N 1.002 120.838 119.914 -0.131 0.000 2.392 176 V HA -0.243 3.876 4.120 -0.001 0.000 0.249 176 V C 2.412 178.452 176.094 -0.089 0.000 1.059 176 V CA 1.776 64.006 62.300 -0.117 0.000 1.051 176 V CB -0.601 31.167 31.823 -0.090 0.000 0.658 176 V HN 0.559 nan 8.190 nan 0.000 0.455 177 E N -0.072 120.082 120.200 -0.076 0.000 2.072 177 E HA -0.114 4.235 4.350 -0.001 0.000 0.190 177 E C 2.482 179.051 176.600 -0.052 0.000 0.982 177 E CA 1.377 57.740 56.400 -0.062 0.000 0.803 177 E CB -0.395 29.270 29.700 -0.059 0.000 0.755 177 E HN 0.557 nan 8.360 nan 0.000 0.453 178 S N 1.023 116.692 115.700 -0.053 0.000 2.368 178 S HA -0.077 4.392 4.470 -0.001 0.000 0.225 178 S C 2.144 176.714 174.600 -0.050 0.000 1.030 178 S CA 0.720 58.923 58.200 0.005 0.000 0.999 178 S CB -0.181 63.051 63.200 0.054 0.000 0.844 178 S HN 0.197 nan 8.310 nan 0.000 0.459 179 I N 1.173 121.581 120.570 -0.271 0.000 2.179 179 I HA -0.166 4.003 4.170 -0.001 0.000 0.242 179 I C 2.000 178.088 176.117 -0.048 0.000 1.088 179 I CA 1.200 62.282 61.300 -0.363 0.000 1.357 179 I CB -0.343 37.449 38.000 -0.346 0.000 1.051 179 I HN 0.245 nan 8.210 nan 0.000 0.409 180 I N 0.539 121.110 120.570 0.001 0.000 2.286 180 I HA -0.260 3.910 4.170 -0.001 0.000 0.248 180 I C 2.386 178.597 176.117 0.157 0.000 1.115 180 I CA 1.376 62.736 61.300 0.100 0.000 1.392 180 I CB -0.367 37.672 38.000 0.065 0.000 1.065 180 I HN 0.256 nan 8.210 nan 0.000 0.418 181 E N 0.318 120.563 120.200 0.076 0.000 2.085 181 E HA -0.200 4.150 4.350 -0.001 0.000 0.194 181 E C 2.124 178.835 176.600 0.185 0.000 0.994 181 E CA 1.906 58.361 56.400 0.093 0.000 0.801 181 E CB -0.163 29.568 29.700 0.051 0.000 0.743 181 E HN 0.439 nan 8.360 nan 0.000 0.453 182 T N 0.831 115.508 114.554 0.205 0.000 2.746 182 T HA -0.167 4.183 4.350 -0.001 0.000 0.267 182 T C 1.981 176.821 174.700 0.234 0.000 1.039 182 T CA 1.192 63.440 62.100 0.245 0.000 1.142 182 T CB -0.247 68.844 68.868 0.372 0.000 0.866 182 T HN 0.267 nan 8.240 nan 0.000 0.444 183 A N 0.504 123.451 122.820 0.210 0.000 1.883 183 A HA -0.114 4.206 4.320 -0.001 0.000 0.217 183 A C 2.038 179.705 177.584 0.139 0.000 1.186 183 A CA 1.464 53.600 52.037 0.164 0.000 0.624 183 A CB -1.110 17.978 19.000 0.147 0.000 0.822 183 A HN 0.533 nan 8.150 nan 0.000 0.444 184 Y N 1.559 121.896 120.300 0.061 0.000 2.333 184 Y HA -0.111 4.439 4.550 -0.001 0.000 0.290 184 Y C 2.234 178.169 175.900 0.058 0.000 1.144 184 Y CA 0.752 58.880 58.100 0.048 0.000 1.228 184 Y CB -0.486 37.996 38.460 0.037 0.000 0.985 184 Y HN 0.447 nan 8.280 nan 0.000 0.542 189 I N 2.746 123.317 120.570 0.002 0.000 2.815 189 I HA 0.138 4.307 4.170 -0.001 0.000 0.291 189 I C -1.757 174.381 176.117 0.035 0.000 1.209 189 I CA -1.253 60.057 61.300 0.016 0.000 1.431 189 I CB 0.912 38.902 38.000 -0.016 0.000 1.351 189 I HN -0.051 nan 8.210 nan 0.000 0.585 190 P HA -0.043 nan 4.420 nan 0.000 0.269 190 P C -0.935 176.424 177.300 0.098 0.000 1.209 190 P CA -0.029 63.115 63.100 0.073 0.000 0.776 190 P CB 0.279 32.015 31.700 0.060 0.000 0.876 191 Y N 3.641 123.958 120.300 0.027 0.000 2.442 191 Y HA 0.368 4.917 4.550 -0.001 0.000 0.330 191 Y C -0.559 175.381 175.900 0.068 0.000 1.129 191 Y CA -0.005 58.124 58.100 0.048 0.000 1.365 191 Y CB 0.249 38.742 38.460 0.055 0.000 1.233 191 Y HN 0.228 nan 8.280 nan 0.000 0.529 192 L N 7.980 128.986 121.223 -0.362 0.000 2.439 192 L HA 0.296 4.636 4.340 -0.001 0.000 0.270 192 L C -1.380 175.302 176.870 -0.313 0.000 0.972 192 L CA -0.908 53.848 54.840 -0.140 0.000 0.836 192 L CB 0.971 42.999 42.059 -0.051 0.000 1.255 192 L HN 0.811 nan 8.230 nan 0.000 0.404 193 W N 7.105 128.327 121.300 -0.131 0.000 2.295 193 W HA 0.319 4.978 4.660 -0.001 0.000 0.335 193 W C 0.872 177.355 176.519 -0.059 0.000 1.351 193 W CA 0.983 58.306 57.345 -0.037 0.000 1.273 193 W CB 0.821 30.370 29.460 0.149 0.000 1.214 193 W HN 1.075 nan 8.180 nan 0.000 0.563 194 A N 3.798 126.253 122.820 -0.608 0.000 3.396 194 A HA -0.211 4.109 4.320 -0.001 0.000 0.267 194 A C 0.740 178.170 177.584 -0.256 0.000 1.139 194 A CA 1.301 53.073 52.037 -0.440 0.000 1.115 194 A CB -2.152 16.710 19.000 -0.230 0.000 1.133 194 A HN 1.334 nan 8.150 nan 0.000 0.920 195 G N -0.761 107.893 108.800 -0.244 0.000 2.365 195 G HA2 0.489 4.449 3.960 -0.001 0.000 0.249 195 G HA3 0.489 4.449 3.960 -0.001 0.000 0.249 195 G C 0.374 175.173 174.900 -0.169 0.000 1.288 195 G CA 0.846 45.845 45.100 -0.170 0.000 0.887 195 G HN 0.946 nan 8.290 nan 0.000 0.524 196 T N -0.257 114.226 114.554 -0.120 0.000 3.571 196 T HA 0.464 4.813 4.350 -0.001 0.000 0.292 196 T C 0.268 174.928 174.700 -0.067 0.000 0.994 196 T CA 0.054 62.087 62.100 -0.112 0.000 0.996 196 T CB -0.092 68.685 68.868 -0.152 0.000 1.185 196 T HN 0.974 nan 8.240 nan 0.000 0.482 197 S N -0.942 114.740 115.700 -0.030 0.000 2.625 197 S HA 0.516 4.985 4.470 -0.001 0.000 0.271 197 S C 0.763 175.395 174.600 0.053 0.000 1.161 197 S CA -0.566 57.645 58.200 0.019 0.000 0.820 197 S CB 1.267 64.481 63.200 0.024 0.000 1.137 197 S HN -0.109 nan 8.310 nan 0.000 0.470 198 S N 0.786 116.547 115.700 0.102 0.000 2.462 198 S HA -0.088 4.381 4.470 -0.001 0.000 0.243 198 S C 1.469 176.203 174.600 0.224 0.000 1.003 198 S CA 1.387 59.646 58.200 0.098 0.000 0.970 198 S CB -0.477 62.779 63.200 0.093 0.000 0.762 198 S HN 0.680 nan 8.310 nan 0.000 0.510 199 K N 0.460 120.996 120.400 0.228 0.000 2.211 199 K HA 0.111 4.431 4.320 -0.001 0.000 0.203 199 K C 0.956 177.602 176.600 0.077 0.000 1.050 199 K CA 0.714 57.103 56.287 0.170 0.000 0.945 199 K CB 0.060 32.602 32.500 0.070 0.000 0.732 199 K HN 0.381 nan 8.250 nan 0.000 0.451 200 G N 0.240 109.062 108.800 0.037 0.000 2.443 200 G HA2 0.349 4.309 3.960 -0.001 0.000 0.303 200 G HA3 0.349 4.309 3.960 -0.001 0.000 0.303 200 G C -1.553 173.304 174.900 -0.070 0.000 1.613 200 G CA -0.762 44.331 45.100 -0.011 0.000 0.879 200 G HN 0.008 nan 8.290 nan 0.000 0.632 201 V N -0.852 118.984 119.914 -0.129 0.000 2.925 201 V HA 0.914 5.033 4.120 -0.001 0.000 0.311 201 V C -0.471 175.374 176.094 -0.415 0.000 1.104 201 V CA -0.893 61.292 62.300 -0.192 0.000 0.954 201 V CB 1.959 33.723 31.823 -0.099 0.000 1.022 201 V HN 1.045 nan 8.190 nan 0.000 0.427 205 G N 2.329 111.054 108.800 -0.126 0.000 2.421 205 G HA2 0.096 4.056 3.960 -0.001 0.000 0.217 205 G HA3 0.096 4.056 3.960 -0.001 0.000 0.217 205 G C 1.266 176.123 174.900 -0.072 0.000 1.143 205 G CA 1.024 46.046 45.100 -0.130 0.000 0.784 205 G HN 0.453 nan 8.290 nan 0.000 0.541 206 L N 1.085 122.277 121.223 -0.052 0.000 1.994 206 L HA -0.038 4.301 4.340 -0.001 0.000 0.208 206 L C 2.863 179.743 176.870 0.016 0.000 1.071 206 L CA 1.615 56.450 54.840 -0.009 0.000 0.745 206 L CB -0.749 41.313 42.059 0.006 0.000 0.892 206 L HN 0.065 nan 8.230 nan 0.000 0.431 207 V N 0.328 120.239 119.914 -0.006 0.000 2.252 207 V HA -0.319 3.800 4.120 -0.001 0.000 0.249 207 V C 2.884 178.995 176.094 0.028 0.000 1.056 207 V CA 2.114 64.412 62.300 -0.004 0.000 1.022 207 V CB -0.885 30.891 31.823 -0.079 0.000 0.641 207 V HN 0.469 nan 8.190 nan 0.000 0.445 208 R N -0.166 120.337 120.500 0.006 0.000 2.075 208 R HA -0.091 4.248 4.340 -0.001 0.000 0.232 208 R C 2.372 178.738 176.300 0.109 0.000 1.126 208 R CA 1.816 57.940 56.100 0.040 0.000 0.963 208 R CB -1.262 29.023 30.300 -0.026 0.000 0.858 208 R HN 0.550 nan 8.270 nan 0.000 0.435 209 T N 1.208 115.810 114.554 0.081 0.000 2.708 209 T HA -0.074 4.276 4.350 -0.001 0.000 0.266 209 T C 2.088 176.906 174.700 0.198 0.000 1.037 209 T CA 1.350 63.526 62.100 0.126 0.000 1.146 209 T CB -0.218 68.696 68.868 0.077 0.000 0.865 209 T HN -0.041 nan 8.240 nan 0.000 0.435 210 V N 1.601 121.620 119.914 0.176 0.000 2.261 210 V HA -0.133 3.987 4.120 -0.001 0.000 0.246 210 V C 2.520 178.785 176.094 0.286 0.000 1.047 210 V CA 1.561 63.994 62.300 0.222 0.000 1.015 210 V CB -0.698 31.227 31.823 0.170 0.000 0.642 210 V HN 0.429 nan 8.190 nan 0.000 0.446 211 L N -1.818 119.549 121.223 0.239 0.000 2.083 211 L HA -0.100 4.240 4.340 -0.001 0.000 0.209 211 L C 1.516 178.556 176.870 0.283 0.000 1.083 211 L CA 0.904 55.896 54.840 0.253 0.000 0.752 211 L CB -0.362 41.830 42.059 0.223 0.000 0.899 211 L HN 0.289 nan 8.230 nan 0.000 0.433 215 D N 0.836 121.206 120.400 -0.049 0.000 3.076 215 D HA -0.149 4.490 4.640 -0.001 0.000 0.218 215 D C -0.383 175.861 176.300 -0.093 0.000 1.156 215 D CA 0.798 54.710 54.000 -0.147 0.000 0.921 215 D CB -1.127 39.573 40.800 -0.167 0.000 1.113 215 D HN 0.507 nan 8.370 nan 0.000 0.418 216 I N 0.743 121.331 120.570 0.030 0.000 2.412 216 I HA 0.441 4.611 4.170 -0.001 0.000 0.296 216 I C 0.491 176.736 176.117 0.214 0.000 0.987 216 I CA -0.814 60.556 61.300 0.118 0.000 1.180 216 I CB 1.520 39.611 38.000 0.151 0.000 1.340 216 I HN -0.081 nan 8.210 nan 0.000 0.455 217 I N 6.917 127.604 120.570 0.196 0.000 2.465 217 I HA 0.514 4.684 4.170 -0.001 0.000 0.291 217 I C -0.327 175.877 176.117 0.145 0.000 1.014 217 I CA -0.558 60.859 61.300 0.196 0.000 1.093 217 I CB 1.756 39.872 38.000 0.193 0.000 1.267 217 I HN 0.508 nan 8.210 nan 0.000 0.431 218 I N 3.692 124.325 120.570 0.105 0.000 3.239 218 I HA 0.749 4.919 4.170 -0.001 0.000 0.314 218 I C -2.798 173.349 176.117 0.049 0.000 1.126 218 I CA -2.774 58.570 61.300 0.073 0.000 0.973 218 I CB 1.976 39.987 38.000 0.018 0.000 1.252 218 I HN 0.169 nan 8.210 nan 0.000 0.463 219 P HA 0.165 nan 4.420 nan 0.000 0.269 219 P C -0.265 177.050 177.300 0.025 0.000 1.215 219 P CA -0.158 62.980 63.100 0.064 0.000 0.780 219 P CB 0.666 32.420 31.700 0.089 0.000 0.898 220 R N 1.554 122.066 120.500 0.020 0.000 2.062 220 R HA -0.001 4.338 4.340 -0.001 0.000 0.229 220 R C 0.083 176.325 176.300 -0.096 0.000 1.128 220 R CA 1.670 57.699 56.100 -0.118 0.000 0.960 220 R CB -0.737 29.338 30.300 -0.376 0.000 0.855 220 R HN 0.437 nan 8.270 nan 0.000 0.432 221 D N -0.513 119.896 120.400 0.014 0.000 2.264 221 D HA 0.223 4.863 4.640 -0.001 0.000 0.249 221 D C 0.586 176.936 176.300 0.083 0.000 1.070 221 D CA 0.567 54.592 54.000 0.042 0.000 0.912 221 D CB 1.620 42.508 40.800 0.146 0.000 1.193 221 D HN 0.262 nan 8.370 nan 0.000 0.427 222 A N 1.584 124.463 122.820 0.098 0.000 1.948 222 A HA -0.188 4.132 4.320 -0.001 0.000 0.220 222 A C 2.108 179.795 177.584 0.172 0.000 1.177 222 A CA 1.601 53.752 52.037 0.190 0.000 0.636 222 A CB -0.359 18.768 19.000 0.211 0.000 0.815 222 A HN 0.478 nan 8.150 nan 0.000 0.449 223 S N -0.924 114.870 115.700 0.156 0.000 2.447 223 S HA -0.124 4.345 4.470 -0.001 0.000 0.233 223 S C 1.991 176.724 174.600 0.220 0.000 1.006 223 S CA 1.575 59.881 58.200 0.177 0.000 0.957 223 S CB -0.146 63.178 63.200 0.206 0.000 0.773 223 S HN 0.673 nan 8.310 nan 0.000 0.507 224 Q N 0.805 120.707 119.800 0.170 0.000 2.259 224 Q HA 0.177 4.517 4.340 -0.001 0.000 0.201 224 Q C 2.100 178.159 176.000 0.097 0.000 0.938 224 Q CA 0.666 56.576 55.803 0.179 0.000 0.872 224 Q CB -0.154 28.675 28.738 0.152 0.000 0.971 224 Q HN 0.505 nan 8.270 nan 0.000 0.494 225 Q N -0.087 119.750 119.800 0.060 0.000 2.234 225 Q HA -0.097 4.242 4.340 -0.001 0.000 0.206 225 Q C 1.756 177.671 176.000 -0.141 0.000 0.980 225 Q CA 1.226 57.060 55.803 0.051 0.000 0.869 225 Q CB -0.190 28.648 28.738 0.167 0.000 0.912 225 Q HN 0.381 nan 8.270 nan 0.000 0.436 226 A N -0.190 122.266 122.820 -0.607 0.000 2.121 226 A HA -0.134 4.186 4.320 -0.001 0.000 0.218 226 A C 0.647 177.614 177.584 -1.029 0.000 1.154 226 A CA 0.949 52.115 52.037 -1.452 0.000 0.679 226 A CB -0.168 17.934 19.000 -1.497 0.000 0.795 226 A HN 0.410 nan 8.150 nan 0.000 0.458 227 Y N -1.103 119.107 120.300 -0.150 0.000 2.682 227 Y HA 0.306 4.856 4.550 -0.001 0.000 0.251 227 Y C 0.682 176.555 175.900 -0.045 0.000 1.172 227 Y CA -0.781 57.263 58.100 -0.093 0.000 1.186 227 Y CB -0.143 38.268 38.460 -0.081 0.000 1.216 227 Y HN 0.150 nan 8.280 nan 0.000 0.540 228 V N -2.203 117.744 119.914 0.055 0.000 3.134 228 V HA 0.951 5.070 4.120 -0.001 0.000 0.313 228 V C 0.995 177.145 176.094 0.093 0.000 1.069 228 V CA -0.263 62.089 62.300 0.087 0.000 1.048 228 V CB 0.852 32.741 31.823 0.110 0.000 1.119 228 V HN 0.483 nan 8.190 nan 0.000 0.461 229 G N 1.335 110.184 108.800 0.081 0.000 2.594 229 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.297 229 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.297 229 G C 0.005 174.836 174.900 -0.115 0.000 1.273 229 G CA 0.777 45.891 45.100 0.022 0.000 0.974 229 G HN 1.499 nan 8.290 nan 0.000 0.552 230 E N 0.201 120.397 120.200 -0.008 0.000 2.134 230 E HA 0.439 4.789 4.350 -0.001 0.000 0.278 230 E C 0.023 176.664 176.600 0.067 0.000 0.959 230 E CA -0.541 55.860 56.400 0.001 0.000 0.783 230 E CB 0.402 30.160 29.700 0.096 0.000 1.095 230 E HN 0.634 nan 8.360 nan 0.000 0.399 231 H N 4.892 123.920 119.070 -0.070 0.000 2.929 231 H HA 0.109 4.664 4.556 -0.001 0.000 0.317 231 H C -0.532 174.757 175.328 -0.065 0.000 1.031 231 H CA -0.021 55.958 56.048 -0.116 0.000 1.466 231 H CB 0.345 29.968 29.762 -0.232 0.000 1.482 231 H HN 0.343 nan 8.280 nan 0.000 0.561 232 I N 5.106 125.435 120.570 -0.402 0.000 2.382 232 I HA 0.074 4.244 4.170 -0.001 0.000 0.285 232 I C -0.120 175.805 176.117 -0.319 0.000 1.007 232 I CA -0.742 60.421 61.300 -0.229 0.000 1.142 232 I CB 0.889 38.808 38.000 -0.134 0.000 1.289 232 I HN 0.720 nan 8.210 nan 0.000 0.453 233 D N 7.322 127.647 120.400 -0.125 0.000 2.344 233 D HA 0.245 4.884 4.640 -0.001 0.000 0.253 233 D C 0.230 176.457 176.300 -0.122 0.000 1.255 233 D CA -0.132 53.835 54.000 -0.054 0.000 0.894 233 D CB 0.427 41.252 40.800 0.041 0.000 1.067 233 D HN 0.324 nan 8.370 nan 0.000 0.492 234 I N 2.935 123.386 120.570 -0.198 0.000 2.598 234 I HA 0.118 4.287 4.170 -0.001 0.000 0.284 234 I C 1.143 177.079 176.117 -0.301 0.000 1.140 234 I CA -0.539 60.559 61.300 -0.338 0.000 1.420 234 I CB 0.713 38.359 38.000 -0.589 0.000 1.387 234 I HN 0.392 nan 8.210 nan 0.000 0.553 235 A N 8.728 131.396 122.820 -0.253 0.000 2.425 235 A HA 0.300 4.619 4.320 -0.001 0.000 0.242 235 A C -1.429 176.047 177.584 -0.180 0.000 1.077 235 A CA -1.071 50.873 52.037 -0.155 0.000 0.781 235 A CB -0.198 18.755 19.000 -0.077 0.000 1.020 235 A HN 0.580 nan 8.150 nan 0.000 0.494 236 P HA -0.159 nan 4.420 nan 0.000 0.216 236 P C 0.569 177.955 177.300 0.143 0.000 1.150 236 P CA 1.716 64.825 63.100 0.014 0.000 0.837 236 P CB -0.002 31.719 31.700 0.035 0.000 0.786 237 D N -2.132 118.345 120.400 0.127 0.000 2.349 237 D HA -0.089 4.550 4.640 -0.001 0.000 0.224 237 D C 0.371 176.880 176.300 0.348 0.000 1.029 237 D CA -0.376 53.750 54.000 0.210 0.000 0.879 237 D CB -1.038 39.833 40.800 0.119 0.000 0.906 237 D HN 0.089 nan 8.370 nan 0.000 0.528 238 F N 0.058 120.017 119.950 0.015 0.000 2.973 238 F HA -0.318 4.208 4.527 -0.001 0.000 0.299 238 F C 1.845 177.655 175.800 0.017 0.000 0.737 238 F CA 0.807 58.808 58.000 0.003 0.000 1.151 238 F CB -2.391 36.641 39.000 0.052 0.000 1.440 238 F HN 0.176 nan 8.300 nan 0.000 0.367 239 S N 0.110 115.888 115.700 0.130 0.000 2.447 239 S HA -0.150 4.319 4.470 -0.001 0.000 0.233 239 S C 1.603 176.240 174.600 0.062 0.000 1.006 239 S CA 1.091 59.351 58.200 0.101 0.000 0.957 239 S CB -0.304 62.938 63.200 0.071 0.000 0.773 239 S HN 0.652 nan 8.310 nan 0.000 0.507 240 N N 1.120 119.826 118.700 0.010 0.000 2.280 240 N HA 0.114 4.853 4.740 -0.001 0.000 0.192 240 N C -0.034 175.455 175.510 -0.034 0.000 1.109 240 N CA -0.163 52.880 53.050 -0.012 0.000 0.855 240 N CB 0.125 38.591 38.487 -0.035 0.000 0.974 240 N HN 0.381 nan 8.380 nan 0.000 0.482 241 V N 0.774 120.659 119.914 -0.049 0.000 2.483 241 V HA 0.477 4.597 4.120 -0.001 0.000 0.295 241 V C -1.061 175.084 176.094 0.085 0.000 1.035 241 V CA -0.591 61.641 62.300 -0.113 0.000 0.896 241 V CB 1.500 33.078 31.823 -0.409 0.000 0.986 241 V HN 0.044 nan 8.190 nan 0.000 0.447 242 K N 4.941 125.434 120.400 0.155 0.000 2.385 242 K HA 0.470 4.789 4.320 -0.001 0.000 0.248 242 K C -0.532 176.289 176.600 0.368 0.000 0.955 242 K CA -0.927 55.512 56.287 0.254 0.000 0.816 242 K CB 1.911 34.480 32.500 0.116 0.000 1.250 242 K HN 0.806 nan 8.250 nan 0.000 0.434 243 R N 0.029 120.681 120.500 0.253 0.000 2.537 243 R HA 0.038 4.377 4.340 -0.001 0.000 0.281 243 R C 0.823 177.189 176.300 0.110 0.000 0.988 243 R CA 2.091 58.273 56.100 0.137 0.000 1.077 243 R CB -0.267 30.049 30.300 0.028 0.000 0.932 243 R HN 0.924 nan 8.270 nan 0.000 0.409 244 G N 2.847 111.722 108.800 0.124 0.000 2.234 244 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.235 244 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.235 244 G C -0.269 174.711 174.900 0.132 0.000 0.997 244 G CA 0.157 45.303 45.100 0.077 0.000 0.623 244 G HN 0.661 nan 8.290 nan 0.000 0.514 245 D N 0.557 121.069 120.400 0.187 0.000 2.368 245 D HA 0.503 5.143 4.640 -0.001 0.000 0.240 245 D C 1.096 177.543 176.300 0.245 0.000 1.169 245 D CA 0.063 54.193 54.000 0.216 0.000 0.906 245 D CB 0.678 41.556 40.800 0.129 0.000 1.187 245 D HN 0.343 nan 8.370 nan 0.000 0.435 246 L N 0.623 121.978 121.223 0.220 0.000 2.325 246 L HA 0.420 4.760 4.340 -0.001 0.000 0.279 246 L C -0.067 176.664 176.870 -0.232 0.000 1.054 246 L CA -1.041 53.770 54.840 -0.049 0.000 0.804 246 L CB 1.369 43.342 42.059 -0.143 0.000 1.200 246 L HN 0.127 nan 8.230 nan 0.000 0.436 247 V N -0.703 118.913 119.914 -0.496 0.000 2.459 247 V HA 0.580 4.700 4.120 -0.001 0.000 0.295 247 V C -0.733 174.635 176.094 -1.210 0.000 1.029 247 V CA -0.647 61.231 62.300 -0.703 0.000 0.874 247 V CB 1.394 32.830 31.823 -0.645 0.000 0.985 247 V HN 0.422 nan 8.190 nan 0.000 0.438 248 F N 3.638 122.980 119.950 -1.014 0.000 2.522 248 F HA 0.867 5.394 4.527 -0.001 0.000 0.324 248 F C -0.362 174.735 175.800 -1.172 0.000 1.077 248 F CA -0.658 56.757 58.000 -0.974 0.000 0.944 248 F CB 2.072 40.480 39.000 -0.987 0.000 1.175 248 F HN 0.454 nan 8.300 nan 0.000 0.468 249 F N 0.384 120.250 119.950 -0.139 0.000 2.588 249 F HA 0.872 5.399 4.527 -0.001 0.000 0.314 249 F C 0.446 176.234 175.800 -0.019 0.000 1.069 249 F CA -0.840 57.099 58.000 -0.101 0.000 0.931 249 F CB 2.020 40.995 39.000 -0.042 0.000 1.260 249 F HN 0.672 nan 8.300 nan 0.000 0.465 250 G N 0.967 109.855 108.800 0.146 0.000 2.455 250 G HA2 0.219 4.178 3.960 -0.001 0.000 0.223 250 G HA3 0.219 4.178 3.960 -0.001 0.000 0.223 250 G C -1.911 173.026 174.900 0.062 0.000 1.226 250 G CA -1.229 43.939 45.100 0.114 0.000 0.948 250 G HN 0.658 nan 8.290 nan 0.000 0.478 251 R N 1.535 122.081 120.500 0.078 0.000 2.229 251 R HA 0.425 4.764 4.340 -0.001 0.000 0.332 251 R C 0.643 176.987 176.300 0.074 0.000 0.989 251 R CA -0.534 55.606 56.100 0.066 0.000 0.842 251 R CB 0.532 30.877 30.300 0.075 0.000 1.119 251 R HN 0.664 nan 8.270 nan 0.000 0.456 252 K N 3.097 123.534 120.400 0.062 0.000 2.355 252 K HA 0.234 4.553 4.320 -0.001 0.000 0.270 252 K C -0.330 176.313 176.600 0.071 0.000 1.003 252 K CA -0.378 55.953 56.287 0.075 0.000 0.957 252 K CB 0.831 33.368 32.500 0.061 0.000 0.939 252 K HN 0.495 nan 8.250 nan 0.000 0.482 253 A N 2.253 125.121 122.820 0.080 0.000 2.531 253 A HA 0.182 4.501 4.320 -0.001 0.000 0.236 253 A C 0.413 178.023 177.584 0.043 0.000 1.062 253 A CA 0.257 52.330 52.037 0.061 0.000 0.760 253 A CB -0.178 18.856 19.000 0.056 0.000 0.995 253 A HN 0.891 nan 8.150 nan 0.000 0.501 254 T N -1.763 112.811 114.554 0.034 0.000 2.883 254 T HA 0.655 5.005 4.350 -0.001 0.000 0.284 254 T C 1.184 175.895 174.700 0.018 0.000 1.041 254 T CA -0.052 62.063 62.100 0.025 0.000 1.007 254 T CB 1.288 70.171 68.868 0.025 0.000 1.220 254 T HN 1.321 nan 8.240 nan 0.000 0.552 255 A N 0.257 123.085 122.820 0.013 0.000 1.908 255 A HA 0.114 4.433 4.320 -0.001 0.000 0.218 255 A C 2.446 180.035 177.584 0.008 0.000 1.181 255 A CA 2.279 54.321 52.037 0.008 0.000 0.627 255 A CB -1.743 17.260 19.000 0.006 0.000 0.818 255 A HN 1.205 nan 8.150 nan 0.000 0.445 256 E N -0.951 119.256 120.200 0.012 0.000 2.435 256 E HA 0.207 4.556 4.350 -0.001 0.000 0.195 256 E C 1.082 177.692 176.600 0.016 0.000 1.029 256 E CA 0.715 57.122 56.400 0.012 0.000 0.865 256 E CB -0.107 29.601 29.700 0.014 0.000 0.833 256 E HN 0.619 nan 8.360 nan 0.000 0.510 257 R N -0.995 119.517 120.500 0.020 0.000 2.515 257 R HA 0.504 4.843 4.340 -0.001 0.000 0.278 257 R C -0.245 176.074 176.300 0.032 0.000 1.107 257 R CA 0.091 56.207 56.100 0.027 0.000 0.945 257 R CB 1.580 31.900 30.300 0.033 0.000 1.219 257 R HN 0.255 nan 8.270 nan 0.000 0.434 258 K N 2.481 122.900 120.400 0.031 0.000 2.286 258 K HA 0.035 4.354 4.320 -0.001 0.000 0.256 258 K C 0.187 176.828 176.600 0.068 0.000 0.999 258 K CA 0.402 56.713 56.287 0.040 0.000 0.908 258 K CB -0.016 32.499 32.500 0.026 0.000 0.981 258 K HN 0.773 nan 8.250 nan 0.000 0.500 259 E N -0.074 120.183 120.200 0.096 0.000 2.404 259 E HA 0.372 4.721 4.350 -0.001 0.000 0.261 259 E C 0.324 177.010 176.600 0.142 0.000 1.074 259 E CA -0.303 56.175 56.400 0.129 0.000 0.917 259 E CB 0.809 30.619 29.700 0.184 0.000 0.965 259 E HN 0.609 nan 8.360 nan 0.000 0.433 260 G N 2.920 111.801 108.800 0.135 0.000 2.557 260 G HA2 0.433 4.392 3.960 -0.001 0.000 0.310 260 G HA3 0.433 4.392 3.960 -0.001 0.000 0.310 260 G C -0.501 174.488 174.900 0.149 0.000 1.328 260 G CA -0.767 44.418 45.100 0.142 0.000 0.945 260 G HN 0.428 nan 8.290 nan 0.000 0.494 261 I N 2.424 123.094 120.570 0.166 0.000 2.337 261 I HA 0.197 4.367 4.170 -0.001 0.000 0.291 261 I C 0.830 177.072 176.117 0.209 0.000 1.046 261 I CA -0.097 61.298 61.300 0.159 0.000 1.324 261 I CB 0.926 39.002 38.000 0.127 0.000 1.409 261 I HN 0.367 nan 8.210 nan 0.000 0.494 262 S N 4.120 119.967 115.700 0.243 0.000 2.514 262 S HA 0.089 4.559 4.470 -0.001 0.000 0.223 262 S C 0.174 175.011 174.600 0.394 0.000 1.046 262 S CA 0.341 58.715 58.200 0.290 0.000 0.914 262 S CB 0.168 63.526 63.200 0.264 0.000 0.807 262 S HN 0.787 nan 8.310 nan 0.000 0.497 263 H N -0.576 118.657 119.070 0.272 0.000 3.068 263 H HA 0.654 5.210 4.556 -0.001 0.000 0.342 263 H C -1.705 173.797 175.328 0.290 0.000 1.284 263 H CA -0.605 55.618 56.048 0.291 0.000 1.181 263 H CB 1.461 31.385 29.762 0.270 0.000 1.898 263 H HN -0.033 nan 8.280 nan 0.000 0.540 264 V N 2.866 122.555 119.914 -0.375 0.000 2.971 264 V HA 0.921 5.040 4.120 -0.001 0.000 0.309 264 V C -0.636 175.182 176.094 -0.459 0.000 1.130 264 V CA 0.395 62.377 62.300 -0.529 0.000 0.964 264 V CB 1.883 33.353 31.823 -0.588 0.000 1.029 264 V HN 1.082 nan 8.190 nan 0.000 0.427 265 G N 4.149 112.777 108.800 -0.287 0.000 2.725 265 G HA2 0.683 4.642 3.960 -0.001 0.000 0.288 265 G HA3 0.683 4.642 3.960 -0.001 0.000 0.288 265 G C -1.546 173.342 174.900 -0.021 0.000 1.399 265 G CA -0.846 44.261 45.100 0.011 0.000 0.859 265 G HN 0.787 nan 8.290 nan 0.000 0.479 266 I N 0.922 121.566 120.570 0.124 0.000 2.315 266 I HA 0.196 4.365 4.170 -0.001 0.000 0.291 266 I C -0.603 175.665 176.117 0.252 0.000 1.006 266 I CA -0.697 60.694 61.300 0.153 0.000 1.265 266 I CB 1.266 39.353 38.000 0.146 0.000 1.387 266 I HN 0.448 nan 8.210 nan 0.000 0.475 267 Y N 6.686 127.053 120.300 0.112 0.000 2.425 267 Y HA 0.184 4.733 4.550 -0.001 0.000 0.331 267 Y C 0.527 176.514 175.900 0.145 0.000 1.157 267 Y CA 0.062 58.248 58.100 0.142 0.000 1.372 267 Y CB 0.774 39.290 38.460 0.094 0.000 1.253 267 Y HN 0.479 nan 8.280 nan 0.000 0.536 268 L N 4.973 125.962 121.223 -0.390 0.000 2.766 268 L HA 0.374 4.713 4.340 -0.001 0.000 0.242 268 L C 0.858 177.486 176.870 -0.403 0.000 1.136 268 L CA 0.273 54.959 54.840 -0.257 0.000 0.933 268 L CB -0.412 41.606 42.059 -0.067 0.000 1.241 268 L HN 0.990 nan 8.230 nan 0.000 0.522 269 G N 0.348 108.600 108.800 -0.914 0.000 2.758 269 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.686 269 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.686 269 G C 0.093 174.795 174.900 -0.330 0.000 1.389 269 G CA -0.397 44.424 45.100 -0.466 0.000 0.845 269 G HN 0.330 nan 8.290 nan 0.000 0.572 270 N N 0.171 118.839 118.700 -0.053 0.000 2.735 270 N HA -0.218 4.521 4.740 -0.001 0.000 0.248 270 N C 0.909 176.405 175.510 -0.024 0.000 1.083 270 N CA 1.914 54.956 53.050 -0.013 0.000 0.703 270 N CB -0.725 37.744 38.487 -0.030 0.000 1.005 270 N HN 1.337 nan 8.380 nan 0.000 0.550 271 K N -2.606 117.828 120.400 0.056 0.000 3.407 271 K HA -0.239 4.080 4.320 -0.001 0.000 0.312 271 K C -0.175 176.526 176.600 0.168 0.000 1.302 271 K CA 1.267 57.593 56.287 0.065 0.000 0.931 271 K CB -0.615 31.756 32.500 -0.215 0.000 1.257 271 K HN 0.462 nan 8.250 nan 0.000 0.454 272 Q N 0.020 119.835 119.800 0.025 0.000 2.215 272 Q HA 0.663 5.002 4.340 -0.001 0.000 0.256 272 Q C -0.095 175.998 176.000 0.155 0.000 0.972 272 Q CA -0.403 55.437 55.803 0.063 0.000 0.889 272 Q CB 1.221 29.938 28.738 -0.036 0.000 1.281 272 Q HN 0.200 nan 8.270 nan 0.000 0.456 273 F N -1.372 118.575 119.950 -0.005 0.000 2.665 273 F HA 0.632 5.158 4.527 -0.001 0.000 0.308 273 F C -1.534 174.269 175.800 0.005 0.000 1.112 273 F CA -1.275 56.737 58.000 0.020 0.000 0.972 273 F CB 0.934 39.998 39.000 0.107 0.000 1.295 273 F HN 0.455 nan 8.300 nan 0.000 0.440 274 I N 3.279 123.900 120.570 0.085 0.000 2.412 274 I HA 0.680 4.849 4.170 -0.001 0.000 0.296 274 I C -1.037 175.179 176.117 0.165 0.000 0.987 274 I CA -0.405 60.890 61.300 -0.009 0.000 1.180 274 I CB 1.363 39.310 38.000 -0.088 0.000 1.340 274 I HN 1.032 nan 8.210 nan 0.000 0.455 275 H N 4.491 123.465 119.070 -0.160 0.000 2.981 275 H HA 0.773 5.329 4.556 -0.001 0.000 0.327 275 H C -1.735 173.558 175.328 -0.059 0.000 1.342 275 H CA -1.343 54.679 56.048 -0.043 0.000 1.123 275 H CB 1.329 31.169 29.762 0.130 0.000 1.851 275 H HN 0.574 nan 8.280 nan 0.000 0.531 276 A N 1.804 124.659 122.820 0.058 0.000 2.258 276 A HA 0.608 4.928 4.320 -0.001 0.000 0.316 276 A C -1.358 176.395 177.584 0.282 0.000 1.279 276 A CA -0.556 51.556 52.037 0.124 0.000 0.876 276 A CB 0.377 19.486 19.000 0.182 0.000 1.170 276 A HN 0.579 nan 8.150 nan 0.000 0.520 277 L N 2.981 124.254 121.223 0.083 0.000 2.753 277 L HA 0.585 4.924 4.340 -0.001 0.000 0.259 277 L C 0.662 177.506 176.870 -0.045 0.000 0.958 277 L CA 1.291 56.090 54.840 -0.069 0.000 0.955 277 L CB 0.959 42.940 42.059 -0.131 0.000 1.317 277 L HN 1.687 nan 8.230 nan 0.000 0.436 278 G N 3.287 112.000 108.800 -0.145 0.000 3.444 278 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.222 278 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.222 278 G C -0.117 174.833 174.900 0.083 0.000 1.358 278 G CA 0.837 45.905 45.100 -0.052 0.000 0.880 278 G HN 1.137 nan 8.290 nan 0.000 0.555 279 D N -1.201 119.262 120.400 0.106 0.000 2.677 279 D HA 0.523 5.163 4.640 -0.001 0.000 0.298 279 D C -0.394 175.997 176.300 0.153 0.000 1.250 279 D CA -0.200 53.872 54.000 0.121 0.000 0.888 279 D CB 0.927 41.756 40.800 0.049 0.000 1.397 279 D HN 0.739 nan 8.370 nan 0.000 0.461 280 V N 1.990 121.947 119.914 0.071 0.000 2.470 280 V HA 0.402 4.522 4.120 -0.001 0.000 0.276 280 V C 0.063 176.160 176.094 0.005 0.000 1.040 280 V CA 0.275 62.570 62.300 -0.009 0.000 1.008 280 V CB -0.472 31.329 31.823 -0.036 0.000 0.990 280 V HN 0.784 nan 8.190 nan 0.000 0.477 281 H N 2.744 121.709 119.070 -0.174 0.000 2.990 281 H HA 0.656 5.212 4.556 -0.001 0.000 0.336 281 H C -1.696 173.545 175.328 -0.145 0.000 1.306 281 H CA -1.022 54.923 56.048 -0.171 0.000 1.118 281 H CB 1.763 31.430 29.762 -0.158 0.000 1.856 281 H HN 0.248 nan 8.280 nan 0.000 0.538 282 V N 1.739 121.596 119.914 -0.094 0.000 2.394 282 V HA 0.410 4.529 4.120 -0.001 0.000 0.282 282 V C 0.091 176.103 176.094 -0.135 0.000 1.031 282 V CA -0.381 61.812 62.300 -0.177 0.000 0.881 282 V CB 1.062 32.798 31.823 -0.145 0.000 0.982 282 V HN 0.835 nan 8.190 nan 0.000 0.451 283 S N 2.510 117.952 115.700 -0.430 0.000 2.677 283 S HA 0.780 5.249 4.470 -0.001 0.000 0.304 283 S C -0.257 174.130 174.600 -0.355 0.000 1.108 283 S CA -0.551 57.407 58.200 -0.404 0.000 0.944 283 S CB 2.121 64.976 63.200 -0.575 0.000 1.127 283 S HN 0.771 nan 8.310 nan 0.000 0.511 287 P HA -0.015 nan 4.420 nan 0.000 0.223 287 P C 0.825 177.844 177.300 -0.469 0.000 1.144 287 P CA 1.122 63.520 63.100 -1.171 0.000 0.783 287 P CB 0.284 31.534 31.700 -0.751 0.000 0.771 288 A N -1.391 121.281 122.820 -0.248 0.000 2.167 288 A HA -0.015 4.305 4.320 -0.001 0.000 0.214 288 A C 0.754 178.305 177.584 -0.054 0.000 1.151 288 A CA 0.613 52.581 52.037 -0.115 0.000 0.735 288 A CB -0.604 18.347 19.000 -0.081 0.000 0.802 288 A HN 0.079 nan 8.150 nan 0.000 0.467 289 D N -1.219 119.161 120.400 -0.033 0.000 2.264 289 D HA 0.277 4.917 4.640 -0.001 0.000 0.249 289 D C 1.089 177.432 176.300 0.072 0.000 1.070 289 D CA 0.037 54.054 54.000 0.029 0.000 0.912 289 D CB 1.297 42.128 40.800 0.053 0.000 1.193 289 D HN 0.102 nan 8.370 nan 0.000 0.427 290 Q N 1.925 121.758 119.800 0.056 0.000 2.167 290 Q HA -0.136 4.203 4.340 -0.001 0.000 0.202 290 Q C 0.943 176.989 176.000 0.078 0.000 0.970 290 Q CA 1.432 57.270 55.803 0.059 0.000 0.855 290 Q CB -0.333 28.426 28.738 0.034 0.000 0.911 290 Q HN 0.609 nan 8.270 nan 0.000 0.438 291 N N -0.542 118.206 118.700 0.080 0.000 2.295 291 N HA -0.026 4.713 4.740 -0.001 0.000 0.221 291 N C -0.285 175.299 175.510 0.122 0.000 1.129 291 N CA -0.418 52.677 53.050 0.076 0.000 0.836 291 N CB -0.823 37.690 38.487 0.043 0.000 1.040 291 N HN 0.487 nan 8.380 nan 0.000 0.494 292 Y N 1.985 122.304 120.300 0.032 0.000 2.717 292 Y HA 0.074 4.624 4.550 -0.001 0.000 0.330 292 Y C -0.209 175.740 175.900 0.082 0.000 1.217 292 Y CA -0.225 57.910 58.100 0.057 0.000 1.506 292 Y CB 0.397 38.887 38.460 0.049 0.000 1.268 292 Y HN 0.054 nan 8.280 nan 0.000 0.561 293 D N 5.912 126.122 120.400 -0.316 0.000 2.477 293 D HA 0.079 4.719 4.640 -0.001 0.000 0.239 293 D C 0.740 176.663 176.300 -0.629 0.000 1.102 293 D CA -0.179 53.650 54.000 -0.285 0.000 0.901 293 D CB 0.449 41.261 40.800 0.019 0.000 1.026 293 D HN 0.891 nan 8.370 nan 0.000 0.515 294 E N 2.826 122.530 120.200 -0.827 0.000 2.077 294 E HA -0.213 4.136 4.350 -0.001 0.000 0.193 294 E C 1.297 177.793 176.600 -0.174 0.000 0.989 294 E CA 0.790 56.796 56.400 -0.658 0.000 0.800 294 E CB -0.050 29.500 29.700 -0.249 0.000 0.746 294 E HN 0.502 nan 8.360 nan 0.000 0.452 295 F N 1.804 121.640 119.950 -0.189 0.000 2.102 295 F HA -0.189 4.338 4.527 -0.001 0.000 0.298 295 F C 1.971 177.716 175.800 -0.092 0.000 1.105 295 F CA 1.736 59.673 58.000 -0.104 0.000 1.239 295 F CB -0.195 38.746 39.000 -0.099 0.000 0.991 295 F HN 0.039 nan 8.300 nan 0.000 0.474 296 N N -0.428 118.190 118.700 -0.136 0.000 2.250 296 N HA -0.099 4.640 4.740 -0.001 0.000 0.181 296 N C 1.804 177.247 175.510 -0.112 0.000 1.017 296 N CA 1.682 54.526 53.050 -0.343 0.000 0.866 296 N CB -0.643 37.446 38.487 -0.663 0.000 0.985 296 N HN 0.289 nan 8.380 nan 0.000 0.429 297 T N 1.695 116.238 114.554 -0.018 0.000 2.684 297 T HA -0.107 4.243 4.350 -0.001 0.000 0.267 297 T C 1.725 176.505 174.700 0.133 0.000 1.036 297 T CA 1.262 63.458 62.100 0.159 0.000 1.148 297 T CB -0.070 68.933 68.868 0.225 0.000 0.863 297 T HN 0.294 nan 8.240 nan 0.000 0.436 298 K N 0.432 120.851 120.400 0.032 0.000 2.439 298 K HA 0.069 4.388 4.320 -0.001 0.000 0.197 298 K C 1.896 178.477 176.600 -0.032 0.000 1.041 298 K CA 0.649 56.944 56.287 0.014 0.000 0.970 298 K CB 0.052 32.541 32.500 -0.017 0.000 0.773 298 K HN 0.192 nan 8.250 nan 0.000 0.479 299 R N 0.661 121.125 120.500 -0.060 0.000 2.468 299 R HA 0.126 4.465 4.340 -0.001 0.000 0.280 299 R C -0.313 176.048 176.300 0.101 0.000 0.963 299 R CA -0.379 55.699 56.100 -0.036 0.000 1.083 299 R CB 0.240 30.434 30.300 -0.177 0.000 1.200 299 R HN -0.007 nan 8.270 nan 0.000 0.541 300 L N 1.137 122.439 121.223 0.132 0.000 2.499 300 L HA 0.029 4.368 4.340 -0.001 0.000 0.273 300 L C 0.543 177.331 176.870 -0.137 0.000 1.195 300 L CA 0.707 55.523 54.840 -0.039 0.000 0.882 300 L CB 0.521 42.577 42.059 -0.005 0.000 1.133 300 L HN 0.101 nan 8.230 nan 0.000 0.483 301 L N 4.904 125.941 121.223 -0.310 0.000 2.488 301 L HA 0.391 4.731 4.340 -0.001 0.000 0.186 301 L C -0.236 176.564 176.870 -0.116 0.000 1.124 301 L CA 0.126 54.838 54.840 -0.214 0.000 0.838 301 L CB -0.082 41.755 42.059 -0.370 0.000 1.107 301 L HN 0.732 nan 8.230 nan 0.000 0.494 302 F N -2.410 117.410 119.950 -0.216 0.000 2.926 302 F HA 0.753 5.279 4.527 -0.001 0.000 0.321 302 F C -1.029 174.608 175.800 -0.272 0.000 1.168 302 F CA -1.450 56.380 58.000 -0.284 0.000 0.890 302 F CB 0.554 39.346 39.000 -0.346 0.000 1.357 302 F HN -0.193 nan 8.300 nan 0.000 0.468 303 A N 0.462 123.277 122.820 -0.008 0.000 2.346 303 A HA 0.931 5.250 4.320 -0.001 0.000 0.313 303 A C -1.660 176.007 177.584 0.139 0.000 1.140 303 A CA -1.007 51.030 52.037 -0.000 0.000 0.826 303 A CB 1.765 20.669 19.000 -0.160 0.000 1.332 303 A HN 1.042 nan 8.150 nan 0.000 0.457 304 V N 0.594 120.641 119.914 0.221 0.000 2.686 304 V HA 0.504 4.623 4.120 -0.001 0.000 0.306 304 V C -0.214 176.049 176.094 0.282 0.000 1.065 304 V CA -0.566 61.879 62.300 0.242 0.000 0.894 304 V CB 1.809 33.838 31.823 0.344 0.000 1.004 304 V HN 0.918 nan 8.190 nan 0.000 0.424 305 R N 3.322 123.970 120.500 0.247 0.000 2.215 305 R HA 0.442 4.781 4.340 -0.001 0.000 0.336 305 R C 0.171 176.692 176.300 0.369 0.000 0.996 305 R CA -0.297 55.948 56.100 0.242 0.000 0.847 305 R CB 0.541 30.942 30.300 0.168 0.000 1.127 305 R HN 0.765 nan 8.270 nan 0.000 0.465 306 F N 2.751 122.817 119.950 0.194 0.000 2.667 306 F HA 0.243 4.770 4.527 -0.001 0.000 0.288 306 F C 0.694 176.582 175.800 0.147 0.000 1.086 306 F CA -0.215 57.930 58.000 0.242 0.000 1.297 306 F CB -0.200 38.907 39.000 0.179 0.000 1.059 306 F HN 0.330 nan 8.300 nan 0.000 0.624 307 L N 1.219 121.908 121.223 -0.890 0.000 2.081 307 L HA -0.094 4.245 4.340 -0.001 0.000 0.212 307 L C -0.545 176.100 176.870 -0.376 0.000 1.080 307 L CA 1.480 55.918 54.840 -0.669 0.000 0.754 307 L CB -1.804 39.848 42.059 -0.678 0.000 0.893 307 L HN 0.135 nan 8.230 nan 0.000 0.433 308 P HA -0.157 nan 4.420 nan 0.000 0.228 308 P C 0.328 177.216 177.300 -0.686 0.000 1.151 308 P CA 1.310 64.009 63.100 -0.668 0.000 0.770 308 P CB -0.004 31.116 31.700 -0.966 0.000 0.786 309 Y N -1.968 118.333 120.300 0.003 0.000 2.531 309 Y HA 0.177 4.727 4.550 -0.001 0.000 0.249 309 Y C 0.963 176.902 175.900 0.065 0.000 1.168 309 Y CA -1.183 56.943 58.100 0.043 0.000 1.226 309 Y CB -0.283 38.219 38.460 0.070 0.000 1.177 309 Y HN -0.180 nan 8.280 nan 0.000 0.527 310 I N 1.992 122.632 120.570 0.117 0.000 2.752 310 I HA -0.141 4.029 4.170 -0.001 0.000 0.289 310 I C 0.709 176.878 176.117 0.086 0.000 1.197 310 I CA 0.422 61.792 61.300 0.116 0.000 1.432 310 I CB -0.264 37.779 38.000 0.071 0.000 1.359 310 I HN 0.472 nan 8.210 nan 0.000 0.571 311 N N 4.229 122.989 118.700 0.099 0.000 2.828 311 N HA -0.218 4.521 4.740 -0.001 0.000 0.248 311 N C 0.716 176.279 175.510 0.089 0.000 1.044 311 N CA 1.232 54.331 53.050 0.082 0.000 0.851 311 N CB -0.733 37.785 38.487 0.052 0.000 1.136 311 N HN 0.677 nan 8.380 nan 0.000 0.572 312 K N 0.299 120.771 120.400 0.120 0.000 2.412 312 K HA 0.097 4.416 4.320 -0.001 0.000 0.202 312 K C 0.336 177.010 176.600 0.124 0.000 1.102 312 K CA 0.250 56.615 56.287 0.130 0.000 1.027 312 K CB 0.744 33.353 32.500 0.181 0.000 0.931 312 K HN 0.501 nan 8.250 nan 0.000 0.557 313 E N 0.673 120.949 120.200 0.127 0.000 2.367 313 E HA 0.262 4.612 4.350 -0.001 0.000 0.273 313 E C -1.243 175.416 176.600 0.098 0.000 0.903 313 E CA -1.053 55.404 56.400 0.095 0.000 0.764 313 E CB 1.598 31.344 29.700 0.077 0.000 1.252 313 E HN -0.223 nan 8.360 nan 0.000 0.446 314 K N 1.331 121.779 120.400 0.081 0.000 2.451 314 K HA 0.337 4.656 4.320 -0.001 0.000 0.280 314 K C 0.146 176.804 176.600 0.096 0.000 1.020 314 K CA 1.473 57.813 56.287 0.088 0.000 1.008 314 K CB 0.014 32.558 32.500 0.074 0.000 0.917 314 K HN 0.831 nan 8.250 nan 0.000 0.478 318 T N -3.828 110.752 114.554 0.043 0.000 2.940 318 T HA 0.467 4.816 4.350 -0.001 0.000 0.288 318 T C 1.116 175.777 174.700 -0.065 0.000 1.033 318 T CA -0.014 62.079 62.100 -0.012 0.000 1.033 318 T CB 1.312 70.157 68.868 -0.039 0.000 1.079 318 T HN 0.851 nan 8.240 nan 0.000 0.496 319 T N -0.604 113.835 114.554 -0.191 0.000 2.962 319 T HA -0.145 4.204 4.350 -0.001 0.000 0.270 319 T C 1.591 176.133 174.700 -0.264 0.000 1.088 319 T CA 1.096 62.909 62.100 -0.479 0.000 1.127 319 T CB -0.709 67.599 68.868 -0.934 0.000 0.883 319 T HN 0.756 nan 8.240 nan 0.000 0.493 320 N N 1.314 119.946 118.700 -0.114 0.000 2.512 320 N HA -0.068 4.672 4.740 -0.001 0.000 0.183 320 N C 1.406 176.932 175.510 0.026 0.000 1.073 320 N CA 0.593 53.628 53.050 -0.025 0.000 0.911 320 N CB -0.093 38.380 38.487 -0.024 0.000 0.964 320 N HN 0.343 nan 8.380 nan 0.000 0.447 321 K N 0.043 120.464 120.400 0.035 0.000 2.399 321 K HA 0.093 4.413 4.320 -0.001 0.000 0.196 321 K C 0.305 176.984 176.600 0.132 0.000 1.103 321 K CA -0.318 56.013 56.287 0.074 0.000 0.986 321 K CB -0.057 32.477 32.500 0.058 0.000 0.952 321 K HN 0.172 nan 8.250 nan 0.000 0.541 322 N N 3.881 122.679 118.700 0.163 0.000 2.454 322 N HA -0.019 4.721 4.740 -0.001 0.000 0.260 322 N C -1.766 173.972 175.510 0.380 0.000 1.218 322 N CA -0.824 52.398 53.050 0.286 0.000 0.904 322 N CB 1.344 40.032 38.487 0.336 0.000 1.065 322 N HN -0.100 nan 8.380 nan 0.000 0.462 323 P HA -0.090 nan 4.420 nan 0.000 0.222 323 P C 1.119 178.606 177.300 0.311 0.000 1.147 323 P CA 0.992 64.259 63.100 0.278 0.000 0.790 323 P CB -0.040 31.779 31.700 0.197 0.000 0.780 324 F N -1.577 118.531 119.950 0.264 0.000 2.365 324 F HA -0.093 4.434 4.527 -0.001 0.000 0.300 324 F C 1.998 177.872 175.800 0.123 0.000 1.090 324 F CA 1.278 59.423 58.000 0.241 0.000 1.408 324 F CB -1.069 38.025 39.000 0.157 0.000 1.060 324 F HN -0.092 nan 8.300 nan 0.000 0.534 325 Y N -1.328 119.160 120.300 0.314 0.000 2.478 325 Y HA 0.119 4.669 4.550 -0.001 0.000 0.261 325 Y C 1.124 177.081 175.900 0.095 0.000 1.127 325 Y CA -0.149 58.049 58.100 0.162 0.000 1.288 325 Y CB 0.033 38.587 38.460 0.158 0.000 1.084 325 Y HN -0.131 nan 8.280 nan 0.000 0.530 326 Q N 0.000 119.947 119.800 0.245 0.000 2.315 326 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 326 Q CA 0.000 55.895 55.803 0.153 0.000 1.022 326 Q CB 0.000 28.822 28.738 0.139 0.000 1.108 326 Q HN 0.000 nan 8.270 nan 0.000 0.481