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 3mhw_1_U DATA FIRST_RESID 16 DATA SEQUENCE IIGGEFTTIE NQPWFAAIYR RSVTYVcGGS LISPcWVISA THcFPKEDYI DATA SEQUENCE VYLGRSRLNS NTQGEMKFEV ENLILHKDYS ALAHHNDIAL LKIRRcAQPS DATA SEQUENCE RTIQTISLPS MYNDPQFGTS cEITGFGKEN STDYLYPEQL KMTVVKLISH DATA SEQUENCE REcQHYYGSE VTTKMLcAAQ WKTDScQGDS GGPLVcSLQG RMTLTGIVSW DATA SEQUENCE GRXGcALDKP GVYTRVSHFL PWIRSHTKE 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.062 176.117 -0.091 0.000 1.063 16 I CA 0.000 61.242 61.300 -0.097 0.000 1.566 16 I CB 0.000 37.910 38.000 -0.151 0.000 1.214 17 I N 4.750 125.291 120.570 -0.048 0.000 2.471 17 I HA 0.494 4.662 4.170 -0.004 0.000 0.286 17 I C 1.370 177.455 176.117 -0.054 0.000 1.079 17 I CA 0.960 62.240 61.300 -0.034 0.000 1.398 17 I CB 0.139 38.141 38.000 0.003 0.000 1.403 17 I HN 0.898 nan 8.210 nan 0.000 0.530 18 G N 4.826 113.585 108.800 -0.068 0.000 2.552 18 G HA2 0.086 4.044 3.960 -0.004 0.000 0.265 18 G HA3 0.086 4.044 3.960 -0.004 0.000 0.265 18 G C 0.471 175.291 174.900 -0.134 0.000 1.234 18 G CA 0.189 45.241 45.100 -0.079 0.000 0.944 18 G HN 1.662 nan 8.290 nan 0.000 0.568 19 G N -0.482 108.251 108.800 -0.112 0.000 2.564 19 G HA2 0.296 4.254 3.960 -0.004 0.000 0.273 19 G HA3 0.296 4.254 3.960 -0.004 0.000 0.273 19 G C 0.064 174.854 174.900 -0.183 0.000 1.242 19 G CA 1.664 46.682 45.100 -0.137 0.000 0.951 19 G HN 2.500 nan 8.290 nan 0.000 0.564 20 E N -1.372 118.691 120.200 -0.229 0.000 2.390 20 E HA 0.630 4.978 4.350 -0.004 0.000 0.277 20 E C -0.990 175.424 176.600 -0.310 0.000 0.939 20 E CA -1.191 55.078 56.400 -0.218 0.000 0.769 20 E CB 1.179 30.826 29.700 -0.089 0.000 1.251 20 E HN 0.399 nan 8.360 nan 0.000 0.450 21 F N 0.935 120.846 119.950 -0.065 0.000 2.496 21 F HA 0.320 4.845 4.527 -0.004 0.000 0.344 21 F C 1.149 176.892 175.800 -0.095 0.000 1.155 21 F CA 0.798 58.749 58.000 -0.081 0.000 1.302 21 F CB 1.475 40.442 39.000 -0.054 0.000 1.159 21 F HN 0.495 nan 8.300 nan 0.000 0.595 22 T N -0.021 114.577 114.554 0.074 0.000 2.681 22 T HA 0.647 4.995 4.350 -0.004 0.000 0.296 22 T C -0.716 173.961 174.700 -0.038 0.000 1.157 22 T CA -0.417 61.667 62.100 -0.026 0.000 1.025 22 T CB 1.384 70.181 68.868 -0.118 0.000 1.441 22 T HN 0.772 nan 8.240 nan 0.000 0.504 23 T N -0.417 114.097 114.554 -0.068 0.000 2.887 23 T HA 0.531 4.879 4.350 -0.004 0.000 0.292 23 T C 0.968 175.608 174.700 -0.101 0.000 1.087 23 T CA -0.653 61.411 62.100 -0.061 0.000 1.009 23 T CB 1.095 69.948 68.868 -0.026 0.000 1.203 23 T HN 0.373 nan 8.240 nan 0.000 0.518 24 I N 0.744 121.275 120.570 -0.066 0.000 2.614 24 I HA 0.006 4.174 4.170 -0.004 0.000 0.258 24 I C 1.998 178.048 176.117 -0.113 0.000 1.189 24 I CA 1.359 62.612 61.300 -0.078 0.000 1.462 24 I CB -0.691 37.323 38.000 0.024 0.000 1.092 24 I HN 0.761 nan 8.210 nan 0.000 0.442 25 E N 0.456 120.610 120.200 -0.077 0.000 2.204 25 E HA -0.157 4.191 4.350 -0.004 0.000 0.195 25 E C 1.519 178.045 176.600 -0.122 0.000 0.990 25 E CA 0.959 57.314 56.400 -0.075 0.000 0.821 25 E CB -0.299 29.380 29.700 -0.036 0.000 0.750 25 E HN 0.485 nan 8.360 nan 0.000 0.477 26 N N 0.041 118.650 118.700 -0.151 0.000 2.398 26 N HA -0.012 4.726 4.740 -0.004 0.000 0.188 26 N C -0.033 175.290 175.510 -0.312 0.000 1.122 26 N CA 0.324 53.273 53.050 -0.168 0.000 0.866 26 N CB 0.707 39.123 38.487 -0.119 0.000 0.970 26 N HN 0.048 nan 8.380 nan 0.000 0.462 27 Q N -0.211 119.302 119.800 -0.478 0.000 3.576 27 Q HA 0.211 4.548 4.340 -0.004 0.000 0.249 27 Q C -2.412 173.007 176.000 -0.967 0.000 0.771 27 Q CA -0.912 54.336 55.803 -0.925 0.000 0.897 27 Q CB 1.209 29.600 28.738 -0.578 0.000 1.551 27 Q HN -0.038 nan 8.270 nan 0.000 0.388 28 P HA -0.036 nan 4.420 nan 0.000 0.245 28 P C 0.180 177.434 177.300 -0.077 0.000 1.212 28 P CA 0.351 63.274 63.100 -0.295 0.000 0.774 28 P CB -0.175 31.461 31.700 -0.106 0.000 0.999 29 W N -1.996 119.387 121.300 0.138 0.000 3.139 29 W HA 0.302 4.959 4.660 -0.004 0.000 0.260 29 W C 0.449 177.059 176.519 0.151 0.000 1.312 29 W CA -0.970 56.449 57.345 0.123 0.000 1.606 29 W CB -1.507 28.010 29.460 0.096 0.000 1.118 29 W HN -0.257 nan 8.180 nan 0.000 0.675 30 F N 2.977 122.863 119.950 -0.107 0.000 2.504 30 F HA 0.461 4.986 4.527 -0.003 0.000 0.369 30 F C 0.367 176.251 175.800 0.141 0.000 1.082 30 F CA -0.799 57.220 58.000 0.032 0.000 1.216 30 F CB 0.524 39.465 39.000 -0.099 0.000 1.108 30 F HN -0.026 nan 8.300 nan 0.000 0.554 31 A N 5.340 127.805 122.820 -0.593 0.000 2.330 31 A HA 0.803 5.121 4.320 -0.004 0.000 0.327 31 A C -0.976 176.353 177.584 -0.426 0.000 1.155 31 A CA -0.394 51.475 52.037 -0.280 0.000 0.803 31 A CB 0.756 19.685 19.000 -0.119 0.000 1.208 31 A HN 1.094 nan 8.150 nan 0.000 0.477 32 A N 2.876 125.775 122.820 0.132 0.000 2.260 32 A HA 0.685 5.003 4.320 -0.004 0.000 0.314 32 A C -0.471 177.313 177.584 0.335 0.000 1.257 32 A CA -0.306 51.977 52.037 0.411 0.000 0.871 32 A CB -0.053 19.411 19.000 0.773 0.000 1.166 32 A HN 0.726 nan 8.150 nan 0.000 0.522 33 I N 2.581 123.145 120.570 -0.010 0.000 2.378 33 I HA 0.437 4.605 4.170 -0.004 0.000 0.291 33 I C -1.040 174.959 176.117 -0.198 0.000 0.992 33 I CA -0.427 60.887 61.300 0.024 0.000 1.154 33 I CB 1.310 39.325 38.000 0.025 0.000 1.315 33 I HN 0.663 nan 8.210 nan 0.000 0.448 34 Y N 4.297 124.726 120.300 0.215 0.000 2.562 34 Y HA 0.639 5.186 4.550 -0.004 0.000 0.343 34 Y C -0.081 175.923 175.900 0.173 0.000 1.025 34 Y CA -0.923 57.290 58.100 0.188 0.000 1.082 34 Y CB 1.992 40.602 38.460 0.250 0.000 1.264 34 Y HN 0.435 nan 8.280 nan 0.000 0.478 35 R N 2.010 122.629 120.500 0.199 0.000 2.534 35 R HA 0.520 4.858 4.340 -0.004 0.000 0.301 35 R C -1.021 175.263 176.300 -0.026 0.000 0.961 35 R CA -0.972 55.087 56.100 -0.070 0.000 0.871 35 R CB 1.190 31.362 30.300 -0.213 0.000 1.170 35 R HN 0.877 nan 8.270 nan 0.000 0.446 36 R N 2.459 122.910 120.500 -0.082 0.000 2.459 36 R HA 0.306 4.644 4.340 -0.004 0.000 0.281 36 R C -0.484 175.775 176.300 -0.069 0.000 1.050 36 R CA -0.269 55.803 56.100 -0.046 0.000 1.055 36 R CB 1.041 31.320 30.300 -0.035 0.000 1.045 36 R HN 0.813 nan 8.270 nan 0.000 0.495 37 S N 0.207 115.905 115.700 -0.004 0.000 4.202 37 S HA -0.169 4.299 4.470 -0.004 0.000 0.513 37 S C 0.104 174.710 174.600 0.011 0.000 1.088 37 S CA -0.032 58.169 58.200 0.001 0.000 0.938 37 S CB -0.364 62.838 63.200 0.002 0.000 1.480 37 S HN 0.475 nan 8.310 nan 0.000 0.381 38 V N 4.472 124.400 119.914 0.025 0.000 2.495 38 V HA 0.800 4.918 4.120 -0.004 0.000 0.298 38 V C 0.643 176.810 176.094 0.122 0.000 1.031 38 V CA 0.027 62.366 62.300 0.065 0.000 0.871 38 V CB 1.638 33.488 31.823 0.045 0.000 0.988 38 V HN 1.323 nan 8.190 nan 0.000 0.432 39 T N 1.396 116.055 114.554 0.175 0.000 2.907 39 T HA 0.596 4.944 4.350 -0.004 0.000 0.292 39 T C -0.860 174.023 174.700 0.304 0.000 1.043 39 T CA -0.684 61.536 62.100 0.200 0.000 1.003 39 T CB 1.531 70.445 68.868 0.076 0.000 1.084 39 T HN 0.390 nan 8.240 nan 0.000 0.483 40 Y N 1.925 122.287 120.300 0.103 0.000 2.425 40 Y HA 0.417 4.964 4.550 -0.004 0.000 0.331 40 Y C 0.725 176.610 175.900 -0.025 0.000 1.157 40 Y CA -0.070 57.951 58.100 -0.131 0.000 1.372 40 Y CB 0.589 38.968 38.460 -0.135 0.000 1.253 40 Y HN 0.542 nan 8.280 nan 0.000 0.536 41 V N 3.212 122.750 119.914 -0.626 0.000 2.635 41 V HA 0.107 4.225 4.120 -0.004 0.000 0.233 41 V C 0.153 175.869 176.094 -0.629 0.000 1.097 41 V CA 0.521 62.559 62.300 -0.437 0.000 1.134 41 V CB 0.278 31.955 31.823 -0.243 0.000 0.841 41 V HN 0.827 nan 8.190 nan 0.000 0.496 42 c N -1.636 116.404 118.600 -0.934 0.000 3.295 42 c HA 0.665 5.233 4.570 -0.004 0.000 0.341 42 c C 0.483 174.353 174.090 -0.367 0.000 1.418 42 c CA -0.640 55.374 56.329 -0.526 0.000 1.240 42 c CB 0.887 43.134 42.510 -0.439 0.000 1.562 42 c HN 0.604 nan 8.230 nan 0.000 0.457 43 G N -0.261 108.540 108.800 0.002 0.000 2.535 43 G HA2 0.747 4.705 3.960 -0.004 0.000 0.303 43 G HA3 0.747 4.705 3.960 -0.004 0.000 0.303 43 G C -0.156 174.665 174.900 -0.131 0.000 1.237 43 G CA 0.360 45.450 45.100 -0.016 0.000 0.986 43 G HN 1.450 nan 8.290 nan 0.000 0.494 44 G N -1.832 106.791 108.800 -0.295 0.000 2.606 44 G HA2 0.551 4.508 3.960 -0.004 0.000 0.300 44 G HA3 0.551 4.508 3.960 -0.004 0.000 0.300 44 G C -1.387 173.462 174.900 -0.086 0.000 1.360 44 G CA -0.308 44.728 45.100 -0.106 0.000 0.783 44 G HN 0.915 nan 8.290 nan 0.000 0.484 45 S N -0.706 115.026 115.700 0.052 0.000 2.571 45 S HA 0.471 4.939 4.470 -0.004 0.000 0.284 45 S C -0.968 173.718 174.600 0.142 0.000 1.128 45 S CA -0.477 57.829 58.200 0.177 0.000 0.970 45 S CB 1.761 65.092 63.200 0.218 0.000 1.039 45 S HN 0.746 nan 8.310 nan 0.000 0.485 46 L N 4.909 126.248 121.223 0.194 0.000 2.385 46 L HA 0.399 4.737 4.340 -0.004 0.000 0.281 46 L C 0.672 177.618 176.870 0.127 0.000 1.106 46 L CA 0.312 55.235 54.840 0.139 0.000 0.856 46 L CB -0.053 42.095 42.059 0.148 0.000 1.186 46 L HN 0.818 nan 8.230 nan 0.000 0.453 47 I N 0.956 121.588 120.570 0.103 0.000 4.070 47 I HA 0.360 4.528 4.170 -0.004 0.000 0.328 47 I C 0.389 176.553 176.117 0.078 0.000 1.298 47 I CA 0.197 61.536 61.300 0.066 0.000 1.173 47 I CB 0.049 38.076 38.000 0.046 0.000 1.051 47 I HN 0.596 nan 8.210 nan 0.000 0.409 48 S N -0.651 115.123 115.700 0.123 0.000 2.615 48 S HA 0.512 4.980 4.470 -0.004 0.000 0.269 48 S C -2.524 172.135 174.600 0.097 0.000 1.161 48 S CA -0.875 57.400 58.200 0.124 0.000 0.817 48 S CB 1.378 64.684 63.200 0.177 0.000 1.131 48 S HN -0.243 nan 8.310 nan 0.000 0.467 49 P HA 0.026 nan 4.420 nan 0.000 0.217 49 P C 0.747 177.988 177.300 -0.099 0.000 1.148 49 P CA 1.179 64.280 63.100 0.003 0.000 0.828 49 P CB -0.151 31.562 31.700 0.022 0.000 0.783 50 c N -4.741 113.797 118.600 -0.104 0.000 3.038 50 c HA 0.245 4.812 4.570 -0.004 0.000 0.279 50 c C 0.288 174.007 174.090 -0.620 0.000 1.276 50 c CA -0.562 55.543 56.329 -0.373 0.000 1.697 50 c CB -1.481 40.778 42.510 -0.419 0.000 2.032 50 c HN 0.203 nan 8.230 nan 0.000 0.636 51 W N 0.045 121.274 121.300 -0.119 0.000 2.683 51 W HA 0.603 5.262 4.660 -0.002 0.000 0.329 51 W C -0.843 175.620 176.519 -0.094 0.000 1.037 51 W CA -0.505 56.777 57.345 -0.104 0.000 1.232 51 W CB 1.053 30.468 29.460 -0.074 0.000 1.390 51 W HN -0.340 nan 8.180 nan 0.000 0.465 52 V N 5.479 125.470 119.914 0.128 0.000 2.459 52 V HA 0.441 4.559 4.120 -0.004 0.000 0.295 52 V C -0.261 175.899 176.094 0.109 0.000 1.029 52 V CA -1.061 61.280 62.300 0.069 0.000 0.874 52 V CB 1.640 33.446 31.823 -0.029 0.000 0.985 52 V HN 0.513 nan 8.190 nan 0.000 0.438 53 I N 3.662 124.291 120.570 0.098 0.000 2.412 53 I HA 0.681 4.849 4.170 -0.004 0.000 0.296 53 I C 0.218 176.378 176.117 0.072 0.000 0.987 53 I CA 0.597 61.956 61.300 0.098 0.000 1.180 53 I CB 1.807 39.867 38.000 0.101 0.000 1.340 53 I HN 0.788 nan 8.210 nan 0.000 0.455 54 S N 4.505 120.249 115.700 0.073 0.000 3.070 54 S HA 0.832 5.300 4.470 -0.004 0.000 0.320 54 S C -1.420 173.206 174.600 0.044 0.000 1.215 54 S CA -0.239 58.008 58.200 0.078 0.000 0.956 54 S CB 1.288 64.588 63.200 0.167 0.000 1.337 54 S HN 0.752 nan 8.310 nan 0.000 0.639 55 A N 0.824 123.650 122.820 0.010 0.000 2.330 55 A HA 0.608 4.926 4.320 -0.004 0.000 0.327 55 A C 0.816 178.342 177.584 -0.095 0.000 1.155 55 A CA -0.201 51.779 52.037 -0.093 0.000 0.803 55 A CB 0.752 19.633 19.000 -0.199 0.000 1.208 55 A HN 0.720 nan 8.150 nan 0.000 0.477 56 T N 1.089 115.572 114.554 -0.118 0.000 2.759 56 T HA -0.174 4.174 4.350 -0.004 0.000 0.269 56 T C 1.727 176.189 174.700 -0.396 0.000 1.042 56 T CA 2.122 64.097 62.100 -0.207 0.000 1.140 56 T CB -0.502 68.131 68.868 -0.393 0.000 0.864 56 T HN 0.890 nan 8.240 nan 0.000 0.455 57 H N -0.503 118.296 119.070 -0.452 0.000 2.489 57 H HA -0.017 4.536 4.556 -0.003 0.000 0.293 57 H C 1.959 177.066 175.328 -0.367 0.000 1.066 57 H CA 1.088 56.856 56.048 -0.466 0.000 1.305 57 H CB -0.948 28.460 29.762 -0.590 0.000 1.386 57 H HN 0.375 nan 8.280 nan 0.000 0.551 58 c N 0.623 118.702 118.600 -0.868 0.000 2.432 58 c HA 0.091 4.659 4.570 -0.004 0.000 0.282 58 c C 0.670 174.200 174.090 -0.934 0.000 1.388 58 c CA 0.129 55.859 56.329 -0.998 0.000 1.777 58 c CB -1.263 40.367 42.510 -1.467 0.000 1.882 58 c HN 0.328 nan 8.230 nan 0.000 0.520 59 F N 0.265 120.082 119.950 -0.221 0.000 2.639 59 F HA 0.553 5.077 4.527 -0.006 0.000 0.339 59 F C -1.458 174.295 175.800 -0.078 0.000 1.071 59 F CA -1.578 56.338 58.000 -0.140 0.000 0.994 59 F CB 0.282 39.116 39.000 -0.277 0.000 1.341 59 F HN -0.184 nan 8.300 nan 0.000 0.498 60 P HA 0.193 nan 4.420 nan 0.000 0.433 60 P C -0.391 177.003 177.300 0.157 0.000 1.269 60 P CA -0.017 63.179 63.100 0.160 0.000 1.705 60 P CB 1.291 33.044 31.700 0.089 0.000 1.592 61 K N 1.154 121.668 120.400 0.190 0.000 2.731 61 K HA 0.081 4.399 4.320 -0.004 0.000 0.284 61 K C 0.644 177.375 176.600 0.219 0.000 1.027 61 K CA 0.071 56.444 56.287 0.142 0.000 1.040 61 K CB 0.358 32.910 32.500 0.086 0.000 1.334 61 K HN -0.376 nan 8.250 nan 0.000 0.498 62 E N -0.477 119.782 120.200 0.098 0.000 3.520 62 E HA -0.300 4.048 4.350 -0.004 0.000 0.263 62 E C 0.554 177.163 176.600 0.014 0.000 0.708 62 E CA 2.111 58.540 56.400 0.048 0.000 0.884 62 E CB -0.791 28.921 29.700 0.021 0.000 1.469 62 E HN 0.535 nan 8.360 nan 0.000 0.446 63 D N -1.424 118.957 120.400 -0.031 0.000 2.347 63 D HA 0.001 4.639 4.640 -0.004 0.000 0.215 63 D C -0.007 176.057 176.300 -0.394 0.000 0.976 63 D CA 0.763 54.600 54.000 -0.271 0.000 0.884 63 D CB 0.094 40.596 40.800 -0.498 0.000 0.915 63 D HN 0.319 nan 8.370 nan 0.000 0.526 64 Y N -0.455 119.880 120.300 0.058 0.000 2.446 64 Y HA 0.528 5.079 4.550 0.002 0.000 0.338 64 Y C 0.205 176.150 175.900 0.076 0.000 1.055 64 Y CA -0.949 57.205 58.100 0.090 0.000 1.101 64 Y CB 1.712 40.227 38.460 0.093 0.000 1.221 64 Y HN -0.346 nan 8.280 nan 0.000 0.460 65 I N 2.522 123.264 120.570 0.288 0.000 2.498 65 I HA 0.492 4.660 4.170 -0.004 0.000 0.290 65 I C -1.267 175.006 176.117 0.260 0.000 1.032 65 I CA -0.954 60.452 61.300 0.177 0.000 1.073 65 I CB 1.948 40.017 38.000 0.115 0.000 1.251 65 I HN 0.196 nan 8.210 nan 0.000 0.426 66 V N 6.041 126.039 119.914 0.140 0.000 2.448 66 V HA 0.427 4.545 4.120 -0.004 0.000 0.295 66 V C -1.003 175.190 176.094 0.164 0.000 1.025 66 V CA -0.702 61.731 62.300 0.222 0.000 0.859 66 V CB 1.495 33.407 31.823 0.147 0.000 0.988 66 V HN 0.432 nan 8.190 nan 0.000 0.431 67 Y N 4.464 124.990 120.300 0.377 0.000 2.387 67 Y HA 0.710 5.258 4.550 -0.004 0.000 0.336 67 Y C 0.072 176.172 175.900 0.333 0.000 1.067 67 Y CA -0.668 57.643 58.100 0.351 0.000 1.114 67 Y CB 1.695 40.344 38.460 0.316 0.000 1.208 67 Y HN 0.414 nan 8.280 nan 0.000 0.458 68 L N 1.172 122.698 121.223 0.505 0.000 2.333 68 L HA 0.643 4.981 4.340 -0.004 0.000 0.269 68 L C 0.782 177.850 176.870 0.329 0.000 1.010 68 L CA -0.884 54.181 54.840 0.375 0.000 0.818 68 L CB 1.893 44.161 42.059 0.349 0.000 1.306 68 L HN 0.922 nan 8.230 nan 0.000 0.430 69 G N 1.209 110.163 108.800 0.256 0.000 2.198 69 G HA2 -0.286 3.672 3.960 -0.004 0.000 0.260 69 G HA3 -0.286 3.672 3.960 -0.004 0.000 0.260 69 G C 0.090 175.109 174.900 0.198 0.000 1.025 69 G CA 0.236 45.452 45.100 0.193 0.000 0.769 69 G HN 0.617 nan 8.290 nan 0.000 0.507 70 R N -0.237 120.424 120.500 0.268 0.000 2.387 70 R HA 0.617 4.955 4.340 -0.004 0.000 0.314 70 R C 0.922 177.407 176.300 0.308 0.000 0.958 70 R CA -0.091 56.165 56.100 0.260 0.000 0.846 70 R CB 0.903 31.374 30.300 0.284 0.000 1.147 70 R HN 0.061 nan 8.270 nan 0.000 0.447 71 S N 2.803 118.639 115.700 0.226 0.000 2.512 71 S HA 0.252 4.720 4.470 -0.004 0.000 0.216 71 S C 0.129 174.932 174.600 0.337 0.000 1.006 71 S CA -0.068 58.253 58.200 0.201 0.000 0.915 71 S CB 0.366 63.617 63.200 0.084 0.000 0.824 71 S HN 0.529 nan 8.310 nan 0.000 0.497 72 R N 0.442 121.121 120.500 0.299 0.000 2.750 72 R HA 0.427 4.765 4.340 -0.004 0.000 0.281 72 R C 0.385 176.633 176.300 -0.087 0.000 0.972 72 R CA -0.560 55.650 56.100 0.184 0.000 0.912 72 R CB 1.271 31.602 30.300 0.053 0.000 1.187 72 R HN 0.075 nan 8.270 nan 0.000 0.464 73 L N 1.273 122.295 121.223 -0.335 0.000 2.072 73 L HA -0.020 4.318 4.340 -0.004 0.000 0.205 73 L C 0.444 177.167 176.870 -0.245 0.000 1.079 73 L CA 1.438 55.879 54.840 -0.666 0.000 0.752 73 L CB 0.140 41.817 42.059 -0.636 0.000 0.906 73 L HN 0.631 nan 8.230 nan 0.000 0.436 74 N N -0.494 118.107 118.700 -0.165 0.000 2.238 74 N HA 0.087 4.825 4.740 -0.004 0.000 0.235 74 N C -0.541 174.894 175.510 -0.125 0.000 1.209 74 N CA 0.182 53.156 53.050 -0.127 0.000 0.879 74 N CB 1.065 39.502 38.487 -0.082 0.000 1.136 74 N HN 0.193 nan 8.380 nan 0.000 0.517 75 S N -0.373 115.251 115.700 -0.127 0.000 2.569 75 S HA 0.466 4.934 4.470 -0.004 0.000 0.280 75 S C -0.625 173.903 174.600 -0.119 0.000 1.111 75 S CA -0.928 57.209 58.200 -0.105 0.000 0.887 75 S CB 1.944 65.105 63.200 -0.064 0.000 1.095 75 S HN -0.087 nan 8.310 nan 0.000 0.476 76 N N 1.490 120.129 118.700 -0.103 0.000 2.508 76 N HA 0.310 5.048 4.740 -0.004 0.000 0.264 76 N C -0.584 174.904 175.510 -0.035 0.000 1.216 76 N CA 0.166 53.163 53.050 -0.088 0.000 0.943 76 N CB 0.867 39.320 38.487 -0.056 0.000 1.113 76 N HN 0.684 nan 8.380 nan 0.000 0.447 77 T N 1.209 115.758 114.554 -0.007 0.000 2.794 77 T HA 0.126 4.473 4.350 -0.004 0.000 0.280 77 T C 0.373 175.093 174.700 0.033 0.000 0.987 77 T CA -0.551 61.564 62.100 0.025 0.000 0.993 77 T CB 1.339 70.243 68.868 0.059 0.000 0.939 77 T HN 0.343 nan 8.240 nan 0.000 0.449 78 Q N 1.398 121.213 119.800 0.025 0.000 2.286 78 Q HA 0.307 4.645 4.340 -0.004 0.000 0.290 78 Q C 1.238 177.262 176.000 0.039 0.000 1.049 78 Q CA 1.354 57.173 55.803 0.026 0.000 0.923 78 Q CB -0.140 28.609 28.738 0.017 0.000 1.183 78 Q HN 1.069 nan 8.270 nan 0.000 0.383 79 G N 2.565 111.389 108.800 0.041 0.000 2.176 79 G HA2 -0.314 3.644 3.960 -0.004 0.000 0.253 79 G HA3 -0.314 3.644 3.960 -0.004 0.000 0.253 79 G C -0.124 174.821 174.900 0.076 0.000 0.979 79 G CA 0.357 45.488 45.100 0.052 0.000 0.641 79 G HN 0.801 nan 8.290 nan 0.000 0.530 80 E N 0.257 120.512 120.200 0.092 0.000 2.408 80 E HA 0.557 4.905 4.350 -0.004 0.000 0.259 80 E C 0.292 176.965 176.600 0.122 0.000 1.110 80 E CA -0.271 56.218 56.400 0.149 0.000 0.929 80 E CB 0.545 30.357 29.700 0.188 0.000 0.971 80 E HN 0.387 nan 8.360 nan 0.000 0.438 81 M N 1.583 121.271 119.600 0.148 0.000 2.393 81 M HA 0.308 4.786 4.480 -0.004 0.000 0.316 81 M C -0.466 175.706 176.300 -0.213 0.000 1.087 81 M CA -0.796 54.459 55.300 -0.076 0.000 0.937 81 M CB 2.341 34.892 32.600 -0.082 0.000 1.668 81 M HN 0.491 nan 8.290 nan 0.000 0.438 82 K N 2.684 122.758 120.400 -0.543 0.000 2.182 82 K HA 0.713 5.031 4.320 -0.004 0.000 0.262 82 K C -1.937 174.138 176.600 -0.874 0.000 0.957 82 K CA -0.266 55.600 56.287 -0.702 0.000 0.842 82 K CB 1.127 33.297 32.500 -0.549 0.000 1.099 82 K HN 0.512 nan 8.250 nan 0.000 0.438 83 F N 1.292 121.083 119.950 -0.265 0.000 2.576 83 F HA 0.341 4.865 4.527 -0.005 0.000 0.313 83 F C 0.281 175.998 175.800 -0.138 0.000 1.078 83 F CA -0.918 56.987 58.000 -0.157 0.000 0.921 83 F CB 1.895 40.823 39.000 -0.119 0.000 1.232 83 F HN 0.450 nan 8.300 nan 0.000 0.459 84 E N 0.420 120.673 120.200 0.088 0.000 2.312 84 E HA 0.491 4.839 4.350 -0.004 0.000 0.259 84 E C -1.168 175.455 176.600 0.038 0.000 1.122 84 E CA -0.817 55.611 56.400 0.046 0.000 0.922 84 E CB 1.814 31.521 29.700 0.011 0.000 1.109 84 E HN 0.241 nan 8.360 nan 0.000 0.442 85 V N 2.225 122.150 119.914 0.018 0.000 2.318 85 V HA 0.017 4.135 4.120 -0.004 0.000 0.271 85 V C 1.092 177.147 176.094 -0.065 0.000 1.030 85 V CA 0.065 62.337 62.300 -0.046 0.000 0.844 85 V CB 0.938 32.737 31.823 -0.039 0.000 1.015 85 V HN 0.765 nan 8.190 nan 0.000 0.460 86 E N 4.310 124.437 120.200 -0.121 0.000 2.152 86 E HA -0.044 4.304 4.350 -0.004 0.000 0.192 86 E C 0.092 176.627 176.600 -0.110 0.000 0.983 86 E CA 0.796 57.126 56.400 -0.116 0.000 0.818 86 E CB 0.342 29.943 29.700 -0.164 0.000 0.758 86 E HN 0.846 nan 8.360 nan 0.000 0.467 87 N N -0.398 118.214 118.700 -0.147 0.000 2.324 87 N HA 0.284 5.022 4.740 -0.004 0.000 0.285 87 N C -2.057 173.388 175.510 -0.109 0.000 1.076 87 N CA -0.585 52.411 53.050 -0.089 0.000 0.864 87 N CB 2.145 40.611 38.487 -0.036 0.000 1.632 87 N HN -0.066 nan 8.380 nan 0.000 0.478 88 L N 2.800 123.961 121.223 -0.103 0.000 2.318 88 L HA 0.628 4.966 4.340 -0.004 0.000 0.277 88 L C -1.595 175.207 176.870 -0.112 0.000 1.008 88 L CA -0.396 54.326 54.840 -0.197 0.000 0.846 88 L CB 0.471 42.359 42.059 -0.285 0.000 1.220 88 L HN 0.573 nan 8.230 nan 0.000 0.423 89 I N 6.281 126.810 120.570 -0.068 0.000 2.330 89 I HA 0.361 4.529 4.170 -0.004 0.000 0.289 89 I C -0.517 175.632 176.117 0.054 0.000 1.001 89 I CA -0.400 60.904 61.300 0.007 0.000 1.193 89 I CB 1.112 39.119 38.000 0.012 0.000 1.345 89 I HN 0.449 nan 8.210 nan 0.000 0.461 90 L N 4.837 126.098 121.223 0.062 0.000 2.334 90 L HA 0.461 4.799 4.340 -0.004 0.000 0.272 90 L C 0.226 177.203 176.870 0.178 0.000 1.020 90 L CA -0.949 53.937 54.840 0.077 0.000 0.812 90 L CB 1.296 43.353 42.059 -0.003 0.000 1.264 90 L HN 0.518 nan 8.230 nan 0.000 0.439 91 H N 2.219 121.295 119.070 0.011 0.000 2.767 91 H HA 0.097 4.651 4.556 -0.004 0.000 0.316 91 H C 0.280 175.661 175.328 0.088 0.000 1.059 91 H CA 0.353 56.373 56.048 -0.047 0.000 1.461 91 H CB 1.288 30.788 29.762 -0.436 0.000 1.475 91 H HN 0.551 nan 8.280 nan 0.000 0.531 92 K N 2.672 123.162 120.400 0.150 0.000 2.362 92 K HA -0.069 4.249 4.320 -0.004 0.000 0.200 92 K C 0.207 176.979 176.600 0.287 0.000 1.046 92 K CA 0.843 57.253 56.287 0.205 0.000 0.952 92 K CB 0.478 33.065 32.500 0.145 0.000 0.753 92 K HN 0.554 nan 8.250 nan 0.000 0.466 93 D N -0.092 120.603 120.400 0.492 0.000 2.342 93 D HA -0.049 4.589 4.640 -0.004 0.000 0.221 93 D C -0.166 176.256 176.300 0.204 0.000 1.101 93 D CA -0.118 54.067 54.000 0.309 0.000 0.837 93 D CB -0.204 40.767 40.800 0.287 0.000 0.938 93 D HN 0.102 nan 8.370 nan 0.000 0.508 94 Y N 2.825 123.201 120.300 0.127 0.000 2.811 94 Y HA 0.043 4.592 4.550 -0.002 0.000 0.334 94 Y C 0.459 176.400 175.900 0.068 0.000 1.247 94 Y CA -0.184 57.950 58.100 0.057 0.000 1.526 94 Y CB 0.412 38.906 38.460 0.056 0.000 1.284 94 Y HN -0.111 nan 8.280 nan 0.000 0.586 95 S N 4.216 119.507 115.700 -0.681 0.000 2.556 95 S HA 0.944 5.412 4.470 -0.004 0.000 0.271 95 S C -1.236 172.976 174.600 -0.646 0.000 1.135 95 S CA -0.513 57.361 58.200 -0.543 0.000 0.858 95 S CB 1.487 64.555 63.200 -0.221 0.000 1.114 95 S HN 1.201 nan 8.310 nan 0.000 0.468 96 A N 1.408 124.010 122.820 -0.364 0.000 2.430 96 A HA 0.801 5.119 4.320 -0.004 0.000 0.300 96 A C 0.752 178.248 177.584 -0.146 0.000 1.124 96 A CA -0.891 51.031 52.037 -0.192 0.000 0.766 96 A CB 0.698 19.705 19.000 0.013 0.000 1.328 96 A HN 1.298 nan 8.150 nan 0.000 0.424 97 L N 1.062 122.023 121.223 -0.437 0.000 2.095 97 L HA -0.230 4.107 4.340 -0.004 0.000 0.229 97 L C 1.610 177.727 176.870 -1.256 0.000 1.097 97 L CA 2.837 57.296 54.840 -0.634 0.000 0.813 97 L CB -0.751 41.013 42.059 -0.492 0.000 0.907 97 L HN 0.931 nan 8.230 nan 0.000 0.445 98 A N -1.135 120.772 122.820 -1.521 0.000 2.440 98 A HA 0.299 4.617 4.320 -0.004 0.000 0.251 98 A C -0.573 176.178 177.584 -1.387 0.000 1.089 98 A CA -0.263 50.455 52.037 -2.199 0.000 0.779 98 A CB -0.220 17.829 19.000 -1.584 0.000 1.022 98 A HN 0.441 nan 8.150 nan 0.000 0.492 99 H N 2.438 120.878 119.070 -1.051 0.000 2.504 99 H HA 0.288 4.843 4.556 -0.003 0.000 0.322 99 H C -0.323 174.748 175.328 -0.428 0.000 1.055 99 H CA -0.203 55.544 56.048 -0.502 0.000 1.231 99 H CB 0.499 30.200 29.762 -0.102 0.000 1.417 99 H HN 0.691 nan 8.280 nan 0.000 0.472 100 H N 2.639 121.601 119.070 -0.180 0.000 2.481 100 H HA 0.061 4.615 4.556 -0.004 0.000 0.339 100 H C 0.525 175.812 175.328 -0.068 0.000 1.131 100 H CA -0.386 55.606 56.048 -0.092 0.000 1.301 100 H CB 1.012 30.698 29.762 -0.128 0.000 1.476 100 H HN 0.650 nan 8.280 nan 0.000 0.529 101 N N 1.804 120.540 118.700 0.061 0.000 2.725 101 N HA -0.203 4.535 4.740 -0.004 0.000 0.251 101 N C -0.624 174.772 175.510 -0.190 0.000 1.031 101 N CA 0.632 53.568 53.050 -0.190 0.000 0.720 101 N CB -0.948 37.261 38.487 -0.464 0.000 0.930 101 N HN 0.627 nan 8.380 nan 0.000 0.543 102 D N 1.183 121.534 120.400 -0.083 0.000 2.517 102 D HA 0.475 5.113 4.640 -0.004 0.000 0.220 102 D C -0.062 176.130 176.300 -0.181 0.000 1.158 102 D CA -0.015 54.014 54.000 0.048 0.000 0.992 102 D CB -0.126 40.810 40.800 0.227 0.000 1.058 102 D HN 0.465 nan 8.370 nan 0.000 0.516 103 I N 1.079 121.470 120.570 -0.298 0.000 2.775 103 I HA 0.656 4.823 4.170 -0.004 0.000 0.295 103 I C -1.853 174.126 176.117 -0.231 0.000 1.287 103 I CA -0.543 60.530 61.300 -0.378 0.000 1.029 103 I CB 1.687 39.209 38.000 -0.797 0.000 1.282 103 I HN 0.269 nan 8.210 nan 0.000 0.426 104 A N 7.166 129.977 122.820 -0.014 0.000 2.572 104 A HA 0.850 5.168 4.320 -0.004 0.000 0.295 104 A C -2.139 175.548 177.584 0.171 0.000 1.072 104 A CA -0.531 51.575 52.037 0.113 0.000 0.691 104 A CB 1.845 20.852 19.000 0.011 0.000 1.291 104 A HN 0.622 nan 8.150 nan 0.000 0.404 105 L N 1.058 122.378 121.223 0.160 0.000 2.365 105 L HA 0.594 4.932 4.340 -0.004 0.000 0.273 105 L C -1.481 175.439 176.870 0.084 0.000 1.000 105 L CA -0.700 54.235 54.840 0.159 0.000 0.819 105 L CB 1.911 44.046 42.059 0.127 0.000 1.284 105 L HN 0.588 nan 8.230 nan 0.000 0.418 106 L N 3.874 125.135 121.223 0.063 0.000 2.319 106 L HA 0.420 4.758 4.340 -0.004 0.000 0.281 106 L C -0.100 176.649 176.870 -0.201 0.000 1.005 106 L CA -0.188 54.581 54.840 -0.119 0.000 0.828 106 L CB 1.493 43.414 42.059 -0.230 0.000 1.227 106 L HN 0.385 nan 8.230 nan 0.000 0.415 107 K N 4.814 124.924 120.400 -0.484 0.000 2.312 107 K HA 0.529 4.847 4.320 -0.004 0.000 0.287 107 K C -0.454 175.811 176.600 -0.558 0.000 1.062 107 K CA -0.418 55.261 56.287 -1.012 0.000 0.934 107 K CB 0.576 32.297 32.500 -1.299 0.000 1.027 107 K HN 0.672 nan 8.250 nan 0.000 0.478 108 I N 1.081 121.327 120.570 -0.540 0.000 2.498 108 I HA 0.593 4.761 4.170 -0.004 0.000 0.301 108 I C -0.382 175.595 176.117 -0.233 0.000 0.984 108 I CA -0.894 60.187 61.300 -0.366 0.000 1.204 108 I CB 1.525 39.183 38.000 -0.571 0.000 1.362 108 I HN 0.429 nan 8.210 nan 0.000 0.471 109 R N 3.943 124.448 120.500 0.009 0.000 2.643 109 R HA 0.451 4.789 4.340 -0.004 0.000 0.269 109 R C -0.829 175.590 176.300 0.198 0.000 1.037 109 R CA -1.003 55.151 56.100 0.091 0.000 0.894 109 R CB 2.424 32.711 30.300 -0.023 0.000 1.238 109 R HN 0.837 nan 8.270 nan 0.000 0.459 110 R N 0.288 120.812 120.500 0.041 0.000 2.241 110 R HA -0.239 4.098 4.340 -0.004 0.000 0.315 110 R C 0.118 176.508 176.300 0.150 0.000 0.981 110 R CA 0.951 57.092 56.100 0.069 0.000 1.025 110 R CB -0.194 30.143 30.300 0.062 0.000 0.771 110 R HN 0.596 nan 8.270 nan 0.000 0.428 111 c N 0.235 118.901 118.600 0.109 0.000 2.576 111 c HA 0.584 5.152 4.570 -0.004 0.000 0.394 111 c C 0.854 175.059 174.090 0.191 0.000 1.876 111 c CA -0.338 56.033 56.329 0.069 0.000 1.858 111 c CB 0.742 43.217 42.510 -0.059 0.000 1.943 111 c HN 0.856 nan 8.230 nan 0.000 0.479 112 A N 0.783 123.608 122.820 0.008 0.000 2.511 112 A HA 0.413 4.731 4.320 -0.004 0.000 0.242 112 A C -0.226 177.441 177.584 0.137 0.000 1.069 112 A CA 0.411 52.529 52.037 0.134 0.000 0.763 112 A CB -0.013 18.980 19.000 -0.012 0.000 1.001 112 A HN 0.760 nan 8.150 nan 0.000 0.498 113 Q N 2.777 122.679 119.800 0.169 0.000 2.347 113 Q HA 0.525 4.863 4.340 -0.004 0.000 0.262 113 Q C -2.705 173.360 176.000 0.109 0.000 0.980 113 Q CA -1.987 53.885 55.803 0.114 0.000 0.867 113 Q CB 0.983 29.779 28.738 0.097 0.000 1.242 113 Q HN 0.479 nan 8.270 nan 0.000 0.453 114 P HA 0.146 nan 4.420 nan 0.000 0.266 114 P C -1.136 176.214 177.300 0.084 0.000 1.195 114 P CA 0.177 63.333 63.100 0.094 0.000 0.768 114 P CB 0.934 32.684 31.700 0.084 0.000 0.838 115 S N 1.293 117.044 115.700 0.086 0.000 2.790 115 S HA 0.418 4.886 4.470 -0.004 0.000 0.292 115 S C 0.889 175.529 174.600 0.067 0.000 1.197 115 S CA -0.932 57.311 58.200 0.071 0.000 0.851 115 S CB 1.252 64.494 63.200 0.071 0.000 1.217 115 S HN 0.258 nan 8.310 nan 0.000 0.526 116 R N 0.262 120.795 120.500 0.054 0.000 2.159 116 R HA -0.066 4.272 4.340 -0.004 0.000 0.237 116 R C 1.639 177.964 176.300 0.042 0.000 1.131 116 R CA 2.131 58.258 56.100 0.045 0.000 0.982 116 R CB -0.623 29.698 30.300 0.035 0.000 0.868 116 R HN 0.867 nan 8.270 nan 0.000 0.453 117 T N -3.193 111.393 114.554 0.052 0.000 3.054 117 T HA 0.327 4.675 4.350 -0.004 0.000 0.255 117 T C 0.583 175.327 174.700 0.073 0.000 1.035 117 T CA -0.275 61.855 62.100 0.050 0.000 0.941 117 T CB 0.322 69.226 68.868 0.059 0.000 1.026 117 T HN -0.024 nan 8.240 nan 0.000 0.533 118 I N 1.842 122.469 120.570 0.095 0.000 2.497 118 I HA 0.473 4.641 4.170 -0.004 0.000 0.284 118 I C -1.129 175.072 176.117 0.140 0.000 1.060 118 I CA -0.722 60.654 61.300 0.128 0.000 1.071 118 I CB 1.813 39.903 38.000 0.150 0.000 1.216 118 I HN 0.041 nan 8.210 nan 0.000 0.442 119 Q N 3.229 123.141 119.800 0.187 0.000 2.462 119 Q HA 0.456 4.794 4.340 -0.004 0.000 0.285 119 Q C -0.583 175.603 176.000 0.310 0.000 1.035 119 Q CA -0.733 55.209 55.803 0.231 0.000 0.799 119 Q CB 2.960 31.860 28.738 0.269 0.000 1.452 119 Q HN 0.748 nan 8.270 nan 0.000 0.404 120 T N -1.832 112.862 114.554 0.232 0.000 2.899 120 T HA 0.677 5.025 4.350 -0.004 0.000 0.284 120 T C 0.054 174.813 174.700 0.099 0.000 1.004 120 T CA -0.605 61.604 62.100 0.182 0.000 1.043 120 T CB 0.849 69.772 68.868 0.092 0.000 1.013 120 T HN 0.434 nan 8.240 nan 0.000 0.518 121 I N 1.241 121.751 120.570 -0.100 0.000 2.412 121 I HA 0.461 4.629 4.170 -0.004 0.000 0.296 121 I C 0.137 176.092 176.117 -0.269 0.000 0.987 121 I CA -0.179 60.829 61.300 -0.486 0.000 1.180 121 I CB 1.819 39.130 38.000 -1.147 0.000 1.340 121 I HN 0.800 nan 8.210 nan 0.000 0.455 122 S N 6.651 122.201 115.700 -0.251 0.000 2.562 122 S HA 0.428 4.896 4.470 -0.004 0.000 0.281 122 S C -0.083 174.438 174.600 -0.132 0.000 1.333 122 S CA -0.432 57.681 58.200 -0.144 0.000 1.052 122 S CB 0.202 63.335 63.200 -0.113 0.000 0.884 122 S HN 0.461 nan 8.310 nan 0.000 0.506 123 L N 4.874 126.052 121.223 -0.074 0.000 2.418 123 L HA 0.378 4.716 4.340 -0.004 0.000 0.265 123 L C -1.654 175.195 176.870 -0.034 0.000 1.143 123 L CA -1.854 52.959 54.840 -0.045 0.000 0.809 123 L CB 0.041 42.091 42.059 -0.014 0.000 1.124 123 L HN 0.421 nan 8.230 nan 0.000 0.456 124 P HA 0.110 nan 4.420 nan 0.000 0.274 124 P C -0.872 176.432 177.300 0.006 0.000 1.246 124 P CA -0.505 62.591 63.100 -0.007 0.000 0.795 124 P CB 0.757 32.460 31.700 0.005 0.000 1.006 125 S N 1.126 116.833 115.700 0.012 0.000 2.614 125 S HA 0.396 4.864 4.470 -0.004 0.000 0.265 125 S C 0.860 175.484 174.600 0.040 0.000 1.303 125 S CA -0.880 57.335 58.200 0.025 0.000 1.000 125 S CB -0.079 63.136 63.200 0.025 0.000 0.935 125 S HN 0.574 nan 8.310 nan 0.000 0.551 126 M N 0.333 119.969 119.600 0.060 0.000 2.251 126 M HA 0.234 4.712 4.480 -0.004 0.000 0.343 126 M C -0.908 175.486 176.300 0.157 0.000 1.245 126 M CA -0.003 55.345 55.300 0.080 0.000 1.061 126 M CB -0.966 31.743 32.600 0.183 0.000 1.723 126 M HN 0.776 nan 8.290 nan 0.000 0.449 127 Y N -0.543 119.741 120.300 -0.027 0.000 3.721 127 Y HA -0.265 4.283 4.550 -0.003 0.000 0.218 127 Y C -0.161 175.762 175.900 0.038 0.000 1.188 127 Y CA 1.156 59.237 58.100 -0.031 0.000 1.607 127 Y CB -2.104 36.272 38.460 -0.140 0.000 1.496 127 Y HN 0.925 nan 8.280 nan 0.000 0.626 128 N N 1.778 120.548 118.700 0.118 0.000 2.518 128 N HA 0.298 5.036 4.740 -0.004 0.000 0.254 128 N C -1.409 174.139 175.510 0.063 0.000 0.979 128 N CA -0.457 52.643 53.050 0.084 0.000 0.930 128 N CB 0.804 39.325 38.487 0.056 0.000 1.152 128 N HN 0.138 nan 8.380 nan 0.000 0.505 129 D N 2.190 122.631 120.400 0.068 0.000 2.490 129 D HA 0.463 5.101 4.640 -0.004 0.000 0.232 129 D C -2.308 174.009 176.300 0.027 0.000 1.053 129 D CA -1.084 52.943 54.000 0.045 0.000 0.914 129 D CB 1.613 42.449 40.800 0.059 0.000 1.431 129 D HN 0.322 nan 8.370 nan 0.000 0.483 130 P HA 0.113 nan 4.420 nan 0.000 0.272 130 P C -0.288 177.006 177.300 -0.010 0.000 1.230 130 P CA -0.302 62.791 63.100 -0.012 0.000 0.788 130 P CB 0.430 32.116 31.700 -0.024 0.000 0.949 131 Q N 1.608 121.375 119.800 -0.056 0.000 2.417 131 Q HA 0.238 4.575 4.340 -0.004 0.000 0.241 131 Q C -0.344 175.595 176.000 -0.102 0.000 1.008 131 Q CA -0.682 55.053 55.803 -0.113 0.000 0.901 131 Q CB 0.045 28.638 28.738 -0.242 0.000 1.259 131 Q HN 0.389 nan 8.270 nan 0.000 0.489 132 F N -0.115 119.836 119.950 0.002 0.000 2.595 132 F HA 0.397 4.922 4.527 -0.004 0.000 0.359 132 F C 1.344 177.135 175.800 -0.016 0.000 1.147 132 F CA 0.279 58.276 58.000 -0.004 0.000 1.341 132 F CB -0.034 38.968 39.000 0.003 0.000 1.104 132 F HN 0.876 nan 8.300 nan 0.000 0.603 133 G N 1.233 110.152 108.800 0.198 0.000 2.241 133 G HA2 -0.266 3.692 3.960 -0.004 0.000 0.244 133 G HA3 -0.266 3.692 3.960 -0.004 0.000 0.244 133 G C 0.313 175.208 174.900 -0.008 0.000 0.998 133 G CA 0.020 45.168 45.100 0.079 0.000 0.621 133 G HN 0.982 nan 8.290 nan 0.000 0.519 134 T N 2.234 116.771 114.554 -0.028 0.000 2.916 134 T HA 0.458 4.806 4.350 -0.004 0.000 0.303 134 T C 0.665 175.343 174.700 -0.037 0.000 1.025 134 T CA 0.790 62.865 62.100 -0.042 0.000 1.142 134 T CB 1.234 70.075 68.868 -0.045 0.000 0.947 134 T HN 0.325 nan 8.240 nan 0.000 0.544 135 S N 2.032 117.708 115.700 -0.041 0.000 2.523 135 S HA 0.423 4.891 4.470 -0.004 0.000 0.275 135 S C 0.038 174.610 174.600 -0.046 0.000 1.281 135 S CA -0.790 57.383 58.200 -0.044 0.000 1.050 135 S CB 0.089 63.265 63.200 -0.039 0.000 0.937 135 S HN 0.777 nan 8.310 nan 0.000 0.492 136 c N 2.186 120.750 118.600 -0.060 0.000 3.044 136 c HA 0.660 5.228 4.570 -0.004 0.000 0.315 136 c C -0.150 173.905 174.090 -0.058 0.000 1.320 136 c CA -1.080 55.211 56.329 -0.063 0.000 1.582 136 c CB 1.503 43.952 42.510 -0.102 0.000 2.039 136 c HN 0.938 nan 8.230 nan 0.000 0.466 137 E N 1.320 121.500 120.200 -0.033 0.000 2.207 137 E HA 0.791 5.139 4.350 -0.004 0.000 0.270 137 E C -1.253 175.343 176.600 -0.007 0.000 0.927 137 E CA -0.442 55.949 56.400 -0.016 0.000 0.799 137 E CB 1.523 31.233 29.700 0.017 0.000 1.172 137 E HN 0.726 nan 8.360 nan 0.000 0.404 138 I N -1.188 119.377 120.570 -0.008 0.000 2.689 138 I HA 0.637 4.805 4.170 -0.004 0.000 0.299 138 I C -0.911 175.197 176.117 -0.014 0.000 1.059 138 I CA -0.771 60.548 61.300 0.031 0.000 1.055 138 I CB 2.537 40.584 38.000 0.078 0.000 1.243 138 I HN 0.382 nan 8.210 nan 0.000 0.425 139 T N 2.818 117.366 114.554 -0.011 0.000 2.916 139 T HA 0.852 5.200 4.350 -0.004 0.000 0.298 139 T C -0.242 174.305 174.700 -0.256 0.000 1.031 139 T CA -0.676 61.303 62.100 -0.201 0.000 0.993 139 T CB 1.840 70.548 68.868 -0.266 0.000 1.045 139 T HN 1.251 nan 8.240 nan 0.000 0.454 140 G N 0.430 108.948 108.800 -0.469 0.000 2.349 140 G HA2 0.461 4.419 3.960 -0.004 0.000 0.294 140 G HA3 0.461 4.419 3.960 -0.004 0.000 0.294 140 G C -1.242 173.386 174.900 -0.454 0.000 1.380 140 G CA -0.726 44.143 45.100 -0.385 0.000 0.811 140 G HN 0.499 nan 8.290 nan 0.000 0.519 141 F N 1.486 121.353 119.950 -0.139 0.000 2.639 141 F HA 0.396 4.922 4.527 -0.002 0.000 0.300 141 F C 1.770 177.358 175.800 -0.353 0.000 1.109 141 F CA 0.047 57.897 58.000 -0.250 0.000 1.335 141 F CB 0.635 39.356 39.000 -0.464 0.000 1.014 141 F HN 0.618 nan 8.300 nan 0.000 0.537 142 G N 0.344 109.035 108.800 -0.181 0.000 2.653 142 G HA2 0.139 4.097 3.960 -0.004 0.000 0.265 142 G HA3 0.139 4.097 3.960 -0.004 0.000 0.265 142 G C 0.007 174.722 174.900 -0.309 0.000 1.237 142 G CA -0.682 44.165 45.100 -0.422 0.000 0.946 142 G HN 0.093 nan 8.290 nan 0.000 0.522 143 K N -0.209 120.035 120.400 -0.261 0.000 2.518 143 K HA 0.002 4.320 4.320 -0.004 0.000 0.276 143 K C 1.010 177.605 176.600 -0.008 0.000 0.974 143 K CA 0.406 56.685 56.287 -0.012 0.000 0.986 143 K CB 0.866 33.419 32.500 0.089 0.000 0.901 143 K HN 0.595 nan 8.250 nan 0.000 0.497 144 E N 1.299 121.519 120.200 0.033 0.000 2.400 144 E HA -0.028 4.320 4.350 -0.004 0.000 0.195 144 E C -0.455 176.159 176.600 0.022 0.000 1.012 144 E CA 0.424 56.827 56.400 0.006 0.000 0.875 144 E CB 0.236 29.951 29.700 0.025 0.000 0.859 144 E HN 0.474 nan 8.360 nan 0.000 0.498 145 N N -1.206 117.525 118.700 0.051 0.000 2.308 145 N HA 0.120 4.858 4.740 -0.004 0.000 0.283 145 N C -0.221 175.330 175.510 0.068 0.000 1.105 145 N CA -0.266 52.816 53.050 0.053 0.000 0.840 145 N CB 1.990 40.512 38.487 0.058 0.000 1.633 145 N HN -0.262 nan 8.380 nan 0.000 0.476 146 S N -0.455 115.281 115.700 0.059 0.000 2.400 146 S HA -0.165 4.303 4.470 -0.004 0.000 0.232 146 S C 1.721 176.371 174.600 0.083 0.000 1.025 146 S CA 1.840 60.081 58.200 0.068 0.000 0.993 146 S CB -0.357 62.874 63.200 0.052 0.000 0.808 146 S HN 0.847 nan 8.310 nan 0.000 0.478 147 T N -0.578 114.022 114.554 0.076 0.000 3.113 147 T HA 0.087 4.435 4.350 -0.004 0.000 0.256 147 T C 0.143 174.909 174.700 0.111 0.000 1.131 147 T CA -0.088 62.060 62.100 0.081 0.000 1.074 147 T CB -0.245 68.658 68.868 0.059 0.000 0.944 147 T HN 0.041 nan 8.240 nan 0.000 0.516 148 D N 0.777 121.253 120.400 0.127 0.000 2.400 148 D HA 0.120 4.758 4.640 -0.004 0.000 0.238 148 D C 0.300 176.739 176.300 0.231 0.000 1.157 148 D CA -0.278 53.819 54.000 0.162 0.000 0.889 148 D CB 0.576 41.469 40.800 0.155 0.000 1.199 148 D HN 0.131 nan 8.370 nan 0.000 0.436 149 Y N 1.254 121.597 120.300 0.072 0.000 2.396 149 Y HA 0.126 4.674 4.550 -0.004 0.000 0.292 149 Y C 0.263 176.188 175.900 0.041 0.000 1.128 149 Y CA 0.419 58.549 58.100 0.050 0.000 1.194 149 Y CB 0.214 38.689 38.460 0.024 0.000 1.124 149 Y HN 0.189 nan 8.280 nan 0.000 0.543 150 L N 0.786 122.032 121.223 0.038 0.000 2.421 150 L HA 0.140 4.478 4.340 -0.004 0.000 0.263 150 L C -0.606 176.360 176.870 0.160 0.000 1.122 150 L CA -0.846 53.966 54.840 -0.046 0.000 0.804 150 L CB -0.117 41.960 42.059 0.030 0.000 1.150 150 L HN 0.031 nan 8.230 nan 0.000 0.457 151 Y N 1.954 122.232 120.300 -0.036 0.000 2.335 151 Y HA 0.402 4.950 4.550 -0.003 0.000 0.323 151 Y C -1.591 174.331 175.900 0.036 0.000 1.224 151 Y CA -3.400 54.704 58.100 0.007 0.000 1.241 151 Y CB -0.270 38.177 38.460 -0.022 0.000 1.235 151 Y HN 0.433 nan 8.280 nan 0.000 0.492 152 P HA 0.015 nan 4.420 nan 0.000 0.269 152 P C 0.190 177.624 177.300 0.223 0.000 1.209 152 P CA -0.031 63.216 63.100 0.244 0.000 0.776 152 P CB 1.302 33.186 31.700 0.307 0.000 0.876 153 E N 1.060 121.353 120.200 0.156 0.000 2.299 153 E HA -0.093 4.254 4.350 -0.004 0.000 0.193 153 E C 0.488 177.195 176.600 0.179 0.000 0.998 153 E CA 1.000 57.451 56.400 0.084 0.000 0.851 153 E CB 0.019 29.728 29.700 0.015 0.000 0.795 153 E HN 0.398 nan 8.360 nan 0.000 0.492 154 Q N 0.029 119.981 119.800 0.252 0.000 2.312 154 Q HA 0.393 4.731 4.340 -0.004 0.000 0.263 154 Q C -1.189 175.014 176.000 0.337 0.000 0.995 154 Q CA -0.877 55.091 55.803 0.275 0.000 0.853 154 Q CB 1.209 29.966 28.738 0.032 0.000 1.300 154 Q HN 0.207 nan 8.270 nan 0.000 0.448 155 L N 2.896 124.158 121.223 0.064 0.000 2.506 155 L HA 0.204 4.542 4.340 -0.004 0.000 0.281 155 L C -0.820 175.910 176.870 -0.234 0.000 1.228 155 L CA 1.158 55.697 54.840 -0.502 0.000 0.850 155 L CB 0.278 41.919 42.059 -0.698 0.000 1.110 155 L HN 0.662 nan 8.230 nan 0.000 0.496 156 K N 5.694 125.857 120.400 -0.394 0.000 2.395 156 K HA 0.718 5.036 4.320 -0.004 0.000 0.247 156 K C -0.958 175.440 176.600 -0.336 0.000 0.973 156 K CA -0.815 55.262 56.287 -0.351 0.000 0.828 156 K CB 2.215 34.470 32.500 -0.408 0.000 1.272 156 K HN 0.741 nan 8.250 nan 0.000 0.439 157 M N -1.288 118.156 119.600 -0.260 0.000 2.575 157 M HA 0.604 5.082 4.480 -0.004 0.000 0.284 157 M C -1.000 175.210 176.300 -0.150 0.000 1.253 157 M CA -0.573 54.611 55.300 -0.193 0.000 0.861 157 M CB 2.508 35.009 32.600 -0.165 0.000 1.733 157 M HN 0.521 nan 8.290 nan 0.000 0.462 158 T N 0.194 114.686 114.554 -0.103 0.000 2.754 158 T HA 0.720 5.068 4.350 -0.004 0.000 0.296 158 T C -1.877 172.789 174.700 -0.056 0.000 1.205 158 T CA -0.484 61.568 62.100 -0.080 0.000 1.009 158 T CB 2.182 71.004 68.868 -0.076 0.000 1.368 158 T HN 0.638 nan 8.240 nan 0.000 0.509 159 V N 2.677 122.560 119.914 -0.052 0.000 2.495 159 V HA 0.759 4.877 4.120 -0.004 0.000 0.298 159 V C -0.113 175.951 176.094 -0.051 0.000 1.031 159 V CA -0.495 61.776 62.300 -0.049 0.000 0.871 159 V CB 1.317 33.112 31.823 -0.046 0.000 0.988 159 V HN 0.810 nan 8.190 nan 0.000 0.432 160 V N 2.271 122.151 119.914 -0.058 0.000 3.001 160 V HA 0.718 4.836 4.120 -0.004 0.000 0.314 160 V C -0.714 175.337 176.094 -0.072 0.000 1.099 160 V CA -1.141 61.122 62.300 -0.062 0.000 0.989 160 V CB 2.177 33.979 31.823 -0.036 0.000 1.040 160 V HN 0.755 nan 8.190 nan 0.000 0.434 161 K N 1.995 122.353 120.400 -0.069 0.000 2.182 161 K HA 0.627 4.944 4.320 -0.004 0.000 0.262 161 K C -1.341 175.245 176.600 -0.023 0.000 0.957 161 K CA -0.880 55.377 56.287 -0.050 0.000 0.842 161 K CB 1.871 34.340 32.500 -0.050 0.000 1.099 161 K HN 0.471 nan 8.250 nan 0.000 0.438 162 L N 3.361 124.584 121.223 -0.001 0.000 2.453 162 L HA 0.185 4.523 4.340 -0.004 0.000 0.272 162 L C 0.126 177.059 176.870 0.105 0.000 1.182 162 L CA 0.616 55.480 54.840 0.040 0.000 0.858 162 L CB -0.069 42.017 42.059 0.045 0.000 1.120 162 L HN 0.475 nan 8.230 nan 0.000 0.474 163 I N 1.681 122.312 120.570 0.103 0.000 2.441 163 I HA 0.283 4.451 4.170 -0.004 0.000 0.295 163 I C 0.373 176.530 176.117 0.067 0.000 0.994 163 I CA -0.636 60.712 61.300 0.080 0.000 1.144 163 I CB 1.903 39.965 38.000 0.104 0.000 1.314 163 I HN 0.730 nan 8.210 nan 0.000 0.445 164 S N 3.174 118.835 115.700 -0.065 0.000 2.573 164 S HA -0.025 4.442 4.470 -0.004 0.000 0.277 164 S C 1.078 175.676 174.600 -0.004 0.000 1.346 164 S CA -0.045 58.114 58.200 -0.069 0.000 1.034 164 S CB 0.692 63.648 63.200 -0.407 0.000 0.879 164 S HN 0.756 nan 8.310 nan 0.000 0.528 165 H N 1.949 121.011 119.070 -0.013 0.000 2.387 165 H HA -0.068 4.486 4.556 -0.004 0.000 0.299 165 H C 2.296 177.607 175.328 -0.028 0.000 1.099 165 H CA 2.190 58.243 56.048 0.009 0.000 1.315 165 H CB -0.040 29.746 29.762 0.039 0.000 1.380 165 H HN 0.634 nan 8.280 nan 0.000 0.513 166 R N 0.808 121.261 120.500 -0.078 0.000 2.091 166 R HA -0.165 4.173 4.340 -0.004 0.000 0.238 166 R C 2.215 178.371 176.300 -0.239 0.000 1.136 166 R CA 2.037 58.044 56.100 -0.154 0.000 0.959 166 R CB -0.310 29.920 30.300 -0.117 0.000 0.856 166 R HN 0.619 nan 8.270 nan 0.000 0.437 167 E N -0.679 119.345 120.200 -0.293 0.000 2.072 167 E HA -0.159 4.189 4.350 -0.004 0.000 0.190 167 E C 1.980 178.264 176.600 -0.527 0.000 0.982 167 E CA 1.065 57.203 56.400 -0.436 0.000 0.803 167 E CB -0.145 29.290 29.700 -0.442 0.000 0.755 167 E HN 0.339 nan 8.360 nan 0.000 0.453 168 c N 1.115 119.554 118.600 -0.269 0.000 2.432 168 c HA -0.002 4.566 4.570 -0.004 0.000 0.280 168 c C 1.637 175.719 174.090 -0.012 0.000 1.353 168 c CA 0.335 56.639 56.329 -0.042 0.000 1.766 168 c CB -0.777 41.806 42.510 0.121 0.000 1.924 168 c HN 0.393 nan 8.230 nan 0.000 0.509 169 Q N 0.239 119.927 119.800 -0.186 0.000 3.254 169 Q HA 0.053 4.391 4.340 -0.004 0.000 0.315 169 Q C 0.639 176.608 176.000 -0.052 0.000 1.405 169 Q CA -0.087 55.627 55.803 -0.149 0.000 0.966 169 Q CB -0.340 28.206 28.738 -0.320 0.000 1.706 169 Q HN 0.770 nan 8.270 nan 0.000 0.525 170 H N -1.612 117.494 119.070 0.060 0.000 4.221 170 H HA -0.356 4.198 4.556 -0.004 0.000 0.256 170 H C 0.269 175.620 175.328 0.039 0.000 0.856 170 H CA 1.747 57.823 56.048 0.046 0.000 1.204 170 H CB -0.766 29.036 29.762 0.066 0.000 1.257 170 H HN 0.495 nan 8.280 nan 0.000 0.322 171 Y N -0.631 119.637 120.300 -0.053 0.000 2.926 171 Y HA 0.060 4.608 4.550 -0.004 0.000 0.207 171 Y C 1.908 177.623 175.900 -0.310 0.000 0.927 171 Y CA 0.652 58.594 58.100 -0.262 0.000 1.055 171 Y CB -0.520 37.834 38.460 -0.177 0.000 1.056 171 Y HN -0.047 nan 8.280 nan 0.000 0.462 172 Y N -0.152 120.286 120.300 0.230 0.000 2.500 172 Y HA 0.370 4.919 4.550 -0.003 0.000 0.246 172 Y C 1.322 177.293 175.900 0.120 0.000 1.146 172 Y CA -0.244 57.962 58.100 0.176 0.000 1.230 172 Y CB 0.204 38.824 38.460 0.267 0.000 1.214 172 Y HN 0.523 nan 8.280 nan 0.000 0.526 173 G N 0.590 109.509 108.800 0.199 0.000 2.611 173 G HA2 -0.368 3.590 3.960 -0.004 0.000 0.301 173 G HA3 -0.368 3.590 3.960 -0.004 0.000 0.301 173 G C 1.343 176.312 174.900 0.115 0.000 1.233 173 G CA 0.709 45.871 45.100 0.104 0.000 0.993 173 G HN 0.237 nan 8.290 nan 0.000 0.553 174 S N 1.025 116.782 115.700 0.094 0.000 2.603 174 S HA 0.107 4.575 4.470 -0.004 0.000 0.220 174 S C 1.823 176.503 174.600 0.132 0.000 0.967 174 S CA 1.375 59.636 58.200 0.103 0.000 0.920 174 S CB 0.001 63.242 63.200 0.068 0.000 0.773 174 S HN 0.576 nan 8.310 nan 0.000 0.529 175 E N 0.784 121.064 120.200 0.134 0.000 2.204 175 E HA -0.059 4.289 4.350 -0.004 0.000 0.195 175 E C 0.656 177.368 176.600 0.187 0.000 0.990 175 E CA 0.563 57.004 56.400 0.068 0.000 0.821 175 E CB 0.103 29.787 29.700 -0.027 0.000 0.750 175 E HN 0.253 nan 8.360 nan 0.000 0.477 176 V N 2.047 122.148 119.914 0.311 0.000 2.432 176 V HA 0.161 4.279 4.120 -0.004 0.000 0.275 176 V C 0.098 176.429 176.094 0.395 0.000 1.043 176 V CA -0.201 62.316 62.300 0.362 0.000 0.925 176 V CB 1.191 33.215 31.823 0.334 0.000 0.985 176 V HN 0.208 nan 8.190 nan 0.000 0.466 177 T N 2.003 116.754 114.554 0.328 0.000 2.937 177 T HA 0.326 4.673 4.350 -0.004 0.000 0.283 177 T C 1.227 175.956 174.700 0.047 0.000 1.012 177 T CA 0.182 62.432 62.100 0.250 0.000 0.997 177 T CB 1.299 70.293 68.868 0.209 0.000 1.136 177 T HN 0.888 nan 8.240 nan 0.000 0.551 178 T N -1.903 112.560 114.554 -0.151 0.000 3.051 178 T HA 0.054 4.402 4.350 -0.004 0.000 0.269 178 T C 1.169 175.736 174.700 -0.222 0.000 1.127 178 T CA 0.524 62.462 62.100 -0.270 0.000 1.107 178 T CB -0.460 68.305 68.868 -0.170 0.000 0.898 178 T HN 0.694 nan 8.240 nan 0.000 0.517 179 K N 0.329 120.674 120.400 -0.092 0.000 2.417 179 K HA 0.365 4.683 4.320 -0.004 0.000 0.196 179 K C 0.166 176.781 176.600 0.025 0.000 1.023 179 K CA 0.085 56.315 56.287 -0.095 0.000 1.122 179 K CB 0.045 32.575 32.500 0.049 0.000 0.850 179 K HN 0.449 nan 8.250 nan 0.000 0.521 180 M N 0.810 120.418 119.600 0.012 0.000 2.662 180 M HA 0.451 4.928 4.480 -0.004 0.000 0.310 180 M C -0.980 175.353 176.300 0.055 0.000 1.204 180 M CA -0.836 54.507 55.300 0.072 0.000 0.891 180 M CB 2.158 34.840 32.600 0.137 0.000 1.732 180 M HN -0.137 nan 8.290 nan 0.000 0.467 181 L N 0.727 122.003 121.223 0.088 0.000 2.386 181 L HA 0.582 4.920 4.340 -0.004 0.000 0.271 181 L C -1.320 175.651 176.870 0.169 0.000 0.993 181 L CA -0.772 54.135 54.840 0.110 0.000 0.819 181 L CB 2.252 44.358 42.059 0.079 0.000 1.294 181 L HN 0.755 nan 8.230 nan 0.000 0.414 182 c N 2.412 121.108 118.600 0.160 0.000 2.366 182 c HA 0.932 5.500 4.570 -0.004 0.000 0.345 182 c C 0.410 174.609 174.090 0.181 0.000 1.209 182 c CA -0.444 56.001 56.329 0.193 0.000 2.050 182 c CB 0.922 43.554 42.510 0.203 0.000 2.359 182 c HN 0.882 nan 8.230 nan 0.000 0.527 183 A N 1.550 124.510 122.820 0.233 0.000 2.520 183 A HA 0.985 5.303 4.320 -0.004 0.000 0.298 183 A C -0.549 177.124 177.584 0.149 0.000 1.051 183 A CA 0.301 52.410 52.037 0.120 0.000 0.690 183 A CB 1.329 20.293 19.000 -0.060 0.000 1.281 183 A HN 1.651 nan 8.150 nan 0.000 0.402 184 A N 0.036 122.877 122.820 0.034 0.000 4.642 184 A HA 0.619 4.937 4.320 -0.004 0.000 0.248 184 A C 0.249 177.722 177.584 -0.185 0.000 0.987 184 A CA 0.255 52.271 52.037 -0.035 0.000 0.622 184 A CB -0.394 18.576 19.000 -0.050 0.000 1.769 184 A HN 0.931 nan 8.150 nan 0.000 0.864 185 Q N -1.236 118.366 119.800 -0.330 0.000 2.315 185 Q HA -0.325 4.013 4.340 -0.004 0.000 0.214 185 Q C -0.441 175.561 176.000 0.004 0.000 1.003 185 Q CA 2.286 58.009 55.803 -0.133 0.000 1.022 185 Q CB -1.021 27.695 28.738 -0.037 0.000 1.108 185 Q HN 0.774 nan 8.270 nan 0.000 0.481 186 W N -0.472 120.816 121.300 -0.020 0.000 4.551 186 W HA -0.311 4.347 4.660 -0.004 0.000 0.343 186 W C 1.280 177.785 176.519 -0.024 0.000 1.269 186 W CA 1.137 58.465 57.345 -0.030 0.000 0.799 186 W CB -2.076 27.353 29.460 -0.051 0.000 2.352 186 W HN 0.400 nan 8.180 nan 0.000 1.462 187 K N -0.410 120.048 120.400 0.096 0.000 2.367 187 K HA 0.236 4.554 4.320 -0.004 0.000 0.194 187 K C 0.625 177.246 176.600 0.036 0.000 1.027 187 K CA 0.994 57.321 56.287 0.065 0.000 1.075 187 K CB 0.985 33.503 32.500 0.030 0.000 0.845 187 K HN 0.013 nan 8.250 nan 0.000 0.529 188 T N -0.171 114.401 114.554 0.028 0.000 2.916 188 T HA 0.378 4.726 4.350 -0.004 0.000 0.305 188 T C -2.219 172.500 174.700 0.033 0.000 1.119 188 T CA -0.548 61.557 62.100 0.009 0.000 1.008 188 T CB 1.972 70.825 68.868 -0.024 0.000 1.129 188 T HN 0.284 nan 8.240 nan 0.000 0.480 189 D N 0.538 120.957 120.400 0.032 0.000 2.755 189 D HA 0.336 4.974 4.640 -0.004 0.000 0.277 189 D C -0.607 175.722 176.300 0.048 0.000 1.261 189 D CA -0.184 53.855 54.000 0.065 0.000 0.759 189 D CB 1.544 42.398 40.800 0.089 0.000 1.279 189 D HN 0.646 nan 8.370 nan 0.000 0.420 190 S N -0.272 115.473 115.700 0.075 0.000 2.600 190 S HA 0.655 5.123 4.470 -0.004 0.000 0.265 190 S C 0.222 174.834 174.600 0.019 0.000 1.325 190 S CA -0.409 57.819 58.200 0.046 0.000 1.002 190 S CB 1.236 64.474 63.200 0.063 0.000 0.921 190 S HN 0.661 nan 8.310 nan 0.000 0.554 191 c N 0.290 118.892 118.600 0.004 0.000 3.335 191 c HA 0.495 5.063 4.570 -0.004 0.000 0.356 191 c C -0.610 173.483 174.090 0.005 0.000 1.570 191 c CA -0.602 55.732 56.329 0.009 0.000 1.271 191 c CB 1.294 43.808 42.510 0.008 0.000 1.873 191 c HN 1.087 nan 8.230 nan 0.000 0.439 192 Q N 0.499 120.319 119.800 0.033 0.000 2.269 192 Q HA 0.362 4.700 4.340 -0.004 0.000 0.300 192 Q C 1.070 177.033 176.000 -0.062 0.000 1.070 192 Q CA 1.859 57.700 55.803 0.065 0.000 0.957 192 Q CB 0.102 28.928 28.738 0.146 0.000 1.131 192 Q HN 1.590 nan 8.270 nan 0.000 0.377 193 G N 3.845 112.641 108.800 -0.006 0.000 2.213 193 G HA2 -0.214 3.744 3.960 -0.004 0.000 0.236 193 G HA3 -0.214 3.744 3.960 -0.004 0.000 0.236 193 G C 0.346 175.266 174.900 0.034 0.000 0.991 193 G CA 0.216 45.246 45.100 -0.115 0.000 0.629 193 G HN 0.752 nan 8.290 nan 0.000 0.517 194 D N 1.007 121.423 120.400 0.026 0.000 2.349 194 D HA 0.197 4.835 4.640 -0.004 0.000 0.215 194 D C 1.337 177.711 176.300 0.124 0.000 1.016 194 D CA 0.636 54.692 54.000 0.094 0.000 0.870 194 D CB 0.179 41.008 40.800 0.048 0.000 0.917 194 D HN 0.364 nan 8.370 nan 0.000 0.524 195 S N -0.613 115.144 115.700 0.096 0.000 2.558 195 S HA 0.300 4.768 4.470 -0.004 0.000 0.288 195 S C 1.575 176.175 174.600 0.000 0.000 1.318 195 S CA 0.774 59.019 58.200 0.075 0.000 1.056 195 S CB 1.079 64.340 63.200 0.101 0.000 0.853 195 S HN 0.464 nan 8.310 nan 0.000 0.505 196 G N 1.855 110.655 108.800 0.001 0.000 2.253 196 G HA2 -0.198 3.760 3.960 -0.004 0.000 0.251 196 G HA3 -0.198 3.760 3.960 -0.004 0.000 0.251 196 G C 0.450 175.401 174.900 0.085 0.000 0.998 196 G CA 0.020 45.115 45.100 -0.009 0.000 0.621 196 G HN 1.122 nan 8.290 nan 0.000 0.524 197 G N 0.829 109.733 108.800 0.173 0.000 2.616 197 G HA2 0.603 4.561 3.960 -0.004 0.000 0.268 197 G HA3 0.603 4.561 3.960 -0.004 0.000 0.268 197 G C -2.119 172.950 174.900 0.282 0.000 1.213 197 G CA -0.311 44.967 45.100 0.297 0.000 0.926 197 G HN 0.345 nan 8.290 nan 0.000 0.523 198 P HA 0.244 nan 4.420 nan 0.000 0.285 198 P C -0.893 176.534 177.300 0.212 0.000 1.259 198 P CA -0.484 62.786 63.100 0.283 0.000 0.794 198 P CB 1.800 33.757 31.700 0.429 0.000 0.940 199 L N 5.154 126.447 121.223 0.116 0.000 2.265 199 L HA 0.389 4.727 4.340 -0.004 0.000 0.289 199 L C -0.959 175.898 176.870 -0.022 0.000 1.033 199 L CA -0.470 54.346 54.840 -0.040 0.000 0.814 199 L CB 1.063 42.943 42.059 -0.299 0.000 1.203 199 L HN 0.070 nan 8.230 nan 0.000 0.423 200 V N 4.753 124.672 119.914 0.008 0.000 2.495 200 V HA 0.552 4.670 4.120 -0.004 0.000 0.298 200 V C -0.408 175.677 176.094 -0.015 0.000 1.031 200 V CA -0.436 61.872 62.300 0.012 0.000 0.871 200 V CB 1.476 33.373 31.823 0.123 0.000 0.988 200 V HN 0.929 nan 8.190 nan 0.000 0.432 201 c N 2.316 120.894 118.600 -0.038 0.000 2.779 201 c HA 0.648 5.216 4.570 -0.004 0.000 0.314 201 c C 0.508 174.579 174.090 -0.032 0.000 1.231 201 c CA -0.813 55.495 56.329 -0.035 0.000 1.652 201 c CB 1.916 44.399 42.510 -0.045 0.000 2.198 201 c HN 0.789 nan 8.230 nan 0.000 0.483 202 S N 1.180 116.867 115.700 -0.022 0.000 2.430 202 S HA 0.583 5.051 4.470 -0.004 0.000 0.289 202 S C -0.913 173.672 174.600 -0.024 0.000 1.143 202 S CA -0.291 57.897 58.200 -0.020 0.000 1.067 202 S CB -0.139 63.056 63.200 -0.009 0.000 0.964 202 S HN 0.548 nan 8.310 nan 0.000 0.485 203 L N 5.511 126.718 121.223 -0.027 0.000 2.324 203 L HA 0.494 4.832 4.340 -0.004 0.000 0.274 203 L C -0.088 176.771 176.870 -0.019 0.000 1.012 203 L CA 0.390 55.217 54.840 -0.023 0.000 0.859 203 L CB 0.791 42.836 42.059 -0.023 0.000 1.224 203 L HN 0.846 nan 8.230 nan 0.000 0.429 204 Q N 3.589 123.379 119.800 -0.016 0.000 2.463 204 Q HA -0.153 4.185 4.340 -0.004 0.000 0.299 204 Q C 1.109 177.103 176.000 -0.011 0.000 1.353 204 Q CA 1.233 57.028 55.803 -0.013 0.000 0.828 204 Q CB -1.681 27.051 28.738 -0.010 0.000 1.157 204 Q HN 1.208 nan 8.270 nan 0.000 0.436 205 G N -0.922 107.871 108.800 -0.011 0.000 2.205 205 G HA2 -0.408 3.550 3.960 -0.004 0.000 0.261 205 G HA3 -0.408 3.550 3.960 -0.004 0.000 0.261 205 G C 0.108 175.004 174.900 -0.007 0.000 0.980 205 G CA 0.252 45.348 45.100 -0.006 0.000 0.632 205 G HN 0.495 nan 8.290 nan 0.000 0.533 206 R N 0.471 120.961 120.500 -0.016 0.000 2.393 206 R HA 0.631 4.969 4.340 -0.004 0.000 0.310 206 R C 0.652 176.926 176.300 -0.043 0.000 0.968 206 R CA -1.024 55.060 56.100 -0.026 0.000 0.867 206 R CB 0.291 30.572 30.300 -0.032 0.000 1.124 206 R HN 0.088 nan 8.270 nan 0.000 0.450 207 M N 3.179 122.746 119.600 -0.055 0.000 2.246 207 M HA 0.132 4.610 4.480 -0.004 0.000 0.350 207 M C -0.506 175.688 176.300 -0.177 0.000 1.406 207 M CA 0.678 55.920 55.300 -0.096 0.000 1.089 207 M CB 0.937 33.482 32.600 -0.090 0.000 1.782 207 M HN 0.610 nan 8.290 nan 0.000 0.457 208 T N 3.688 118.147 114.554 -0.160 0.000 2.916 208 T HA 0.394 4.742 4.350 -0.004 0.000 0.298 208 T C -0.593 174.013 174.700 -0.156 0.000 1.031 208 T CA -0.671 61.337 62.100 -0.153 0.000 0.993 208 T CB 2.003 70.821 68.868 -0.084 0.000 1.045 208 T HN 0.539 nan 8.240 nan 0.000 0.454 209 L N 3.664 124.786 121.223 -0.168 0.000 2.448 209 L HA 0.289 4.627 4.340 -0.004 0.000 0.278 209 L C 1.342 178.184 176.870 -0.047 0.000 1.201 209 L CA 0.791 55.564 54.840 -0.113 0.000 1.036 209 L CB -0.467 41.525 42.059 -0.111 0.000 1.325 209 L HN 0.763 nan 8.230 nan 0.000 0.441 210 T N 2.207 116.736 114.554 -0.042 0.000 2.896 210 T HA 0.249 4.597 4.350 -0.004 0.000 0.263 210 T C 0.688 175.386 174.700 -0.003 0.000 1.050 210 T CA 0.859 62.943 62.100 -0.026 0.000 1.140 210 T CB 0.036 68.875 68.868 -0.048 0.000 0.877 210 T HN 0.683 nan 8.240 nan 0.000 0.457 211 G N -0.195 108.605 108.800 0.001 0.000 2.695 211 G HA2 0.676 4.634 3.960 -0.004 0.000 0.290 211 G HA3 0.676 4.634 3.960 -0.004 0.000 0.290 211 G C -1.819 173.163 174.900 0.136 0.000 1.410 211 G CA -0.805 44.336 45.100 0.068 0.000 0.844 211 G HN 0.253 nan 8.290 nan 0.000 0.478 212 I N 0.732 121.419 120.570 0.194 0.000 2.466 212 I HA 0.258 4.425 4.170 -0.004 0.000 0.289 212 I C 0.054 176.310 176.117 0.231 0.000 1.026 212 I CA -1.038 60.371 61.300 0.182 0.000 1.078 212 I CB 2.306 40.345 38.000 0.066 0.000 1.249 212 I HN 0.153 nan 8.210 nan 0.000 0.429 213 V N 5.124 125.181 119.914 0.238 0.000 2.509 213 V HA -0.050 4.068 4.120 -0.004 0.000 0.297 213 V C 0.887 176.976 176.094 -0.007 0.000 1.014 213 V CA 0.844 63.151 62.300 0.011 0.000 1.127 213 V CB 0.780 32.654 31.823 0.084 0.000 0.925 213 V HN 0.987 nan 8.190 nan 0.000 0.480 214 S N 5.001 120.626 115.700 -0.125 0.000 3.148 214 S HA 0.318 4.786 4.470 -0.004 0.000 0.246 214 S C -0.065 174.693 174.600 0.263 0.000 1.041 214 S CA 0.007 58.303 58.200 0.160 0.000 0.813 214 S CB 0.567 63.881 63.200 0.189 0.000 0.813 214 S HN 0.888 nan 8.310 nan 0.000 0.546 215 W N 0.005 121.208 121.300 -0.162 0.000 3.005 215 W HA 0.634 5.291 4.660 -0.004 0.000 0.343 215 W C -0.670 175.701 176.519 -0.248 0.000 1.243 215 W CA -0.589 56.626 57.345 -0.217 0.000 1.186 215 W CB 0.406 29.649 29.460 -0.361 0.000 1.453 215 W HN 0.560 nan 8.180 nan 0.000 0.575 216 G N 1.305 110.163 108.800 0.097 0.000 2.519 216 G HA2 0.426 4.384 3.960 -0.004 0.000 0.292 216 G HA3 0.426 4.384 3.960 -0.004 0.000 0.292 216 G C -2.105 172.904 174.900 0.182 0.000 1.507 216 G CA -1.144 43.950 45.100 -0.011 0.000 0.806 216 G HN 0.622 nan 8.290 nan 0.000 0.523 220 c N -0.540 118.083 118.600 0.038 0.000 2.701 220 c HA 0.750 5.318 4.570 -0.004 0.000 0.336 220 c C 0.875 174.995 174.090 0.049 0.000 1.123 220 c CA 0.443 56.799 56.329 0.046 0.000 1.326 220 c CB 0.498 43.033 42.510 0.042 0.000 1.833 220 c HN 2.589 nan 8.230 nan 0.000 0.473 221 A N 2.507 125.376 122.820 0.082 0.000 2.687 221 A HA -0.172 4.146 4.320 -0.004 0.000 0.299 221 A C 0.165 177.798 177.584 0.081 0.000 1.497 221 A CA 1.485 53.593 52.037 0.118 0.000 0.751 221 A CB -1.833 17.219 19.000 0.086 0.000 1.048 221 A HN 0.848 nan 8.150 nan 0.000 0.464 222 L N -1.413 119.813 121.223 0.005 0.000 2.644 222 L HA 0.300 4.638 4.340 -0.004 0.000 0.213 222 L C 1.341 177.906 176.870 -0.508 0.000 1.622 222 L CA -0.197 54.544 54.840 -0.166 0.000 2.969 222 L CB -0.273 41.687 42.059 -0.165 0.000 2.760 222 L HN 0.354 nan 8.230 nan 0.000 0.871 223 D N 1.172 120.131 120.400 -2.402 0.000 3.044 223 D HA -0.195 4.443 4.640 -0.004 0.000 0.205 223 D C -0.233 175.241 176.300 -1.377 0.000 1.166 223 D CA 1.217 54.155 54.000 -1.771 0.000 0.701 223 D CB -0.644 39.532 40.800 -1.039 0.000 1.028 223 D HN 0.154 nan 8.370 nan 0.000 0.396 224 K N 0.089 119.859 120.400 -1.049 0.000 2.687 224 K HA 0.279 4.597 4.320 -0.004 0.000 0.197 224 K C -2.522 173.996 176.600 -0.136 0.000 1.049 224 K CA -1.535 54.384 56.287 -0.614 0.000 1.030 224 K CB 1.921 34.227 32.500 -0.324 0.000 1.261 224 K HN 0.019 nan 8.250 nan 0.000 0.565 225 P HA 0.034 nan 4.420 nan 0.000 0.273 225 P C 0.551 177.972 177.300 0.203 0.000 1.250 225 P CA -0.183 63.091 63.100 0.289 0.000 0.793 225 P CB 0.630 32.530 31.700 0.333 0.000 1.011 226 G N -0.327 108.559 108.800 0.144 0.000 2.483 226 G HA2 0.440 4.398 3.960 -0.004 0.000 0.248 226 G HA3 0.440 4.398 3.960 -0.004 0.000 0.248 226 G C -0.791 173.965 174.900 -0.240 0.000 1.248 226 G CA -0.263 44.787 45.100 -0.083 0.000 0.838 226 G HN 0.321 nan 8.290 nan 0.000 0.566 227 V N 1.750 121.204 119.914 -0.766 0.000 2.555 227 V HA 0.510 4.628 4.120 -0.004 0.000 0.302 227 V C -1.079 174.502 176.094 -0.855 0.000 1.038 227 V CA -0.744 61.057 62.300 -0.832 0.000 0.887 227 V CB 1.290 32.087 31.823 -1.711 0.000 0.991 227 V HN 0.656 nan 8.190 nan 0.000 0.434 228 Y N 0.460 120.635 120.300 -0.209 0.000 2.462 228 Y HA 0.479 5.027 4.550 -0.004 0.000 0.346 228 Y C 0.732 176.612 175.900 -0.034 0.000 0.976 228 Y CA -0.824 57.229 58.100 -0.078 0.000 1.044 228 Y CB 2.009 40.443 38.460 -0.043 0.000 1.230 228 Y HN 0.555 nan 8.280 nan 0.000 0.455 229 T N 3.244 117.863 114.554 0.108 0.000 2.888 229 T HA 0.080 4.428 4.350 -0.004 0.000 0.301 229 T C 0.302 175.055 174.700 0.088 0.000 1.001 229 T CA -0.266 61.864 62.100 0.050 0.000 1.147 229 T CB 0.041 68.843 68.868 -0.111 0.000 0.931 229 T HN 0.423 nan 8.240 nan 0.000 0.541 230 R N 3.906 124.483 120.500 0.129 0.000 2.429 230 R HA 0.213 4.551 4.340 -0.004 0.000 0.302 230 R C 1.073 177.493 176.300 0.200 0.000 1.268 230 R CA -0.282 55.861 56.100 0.073 0.000 1.090 230 R CB -0.263 29.950 30.300 -0.145 0.000 1.102 230 R HN 0.531 nan 8.270 nan 0.000 0.522 231 V N 2.385 122.386 119.914 0.145 0.000 2.380 231 V HA -0.303 3.815 4.120 -0.004 0.000 0.251 231 V C 2.173 178.388 176.094 0.202 0.000 1.063 231 V CA 2.358 64.764 62.300 0.176 0.000 1.055 231 V CB -0.399 31.474 31.823 0.083 0.000 0.657 231 V HN 0.877 nan 8.190 nan 0.000 0.455 232 S N -0.730 115.045 115.700 0.125 0.000 2.547 232 S HA -0.192 4.276 4.470 -0.004 0.000 0.235 232 S C 1.490 176.030 174.600 -0.101 0.000 0.980 232 S CA 1.237 59.466 58.200 0.048 0.000 0.941 232 S CB -0.534 62.692 63.200 0.044 0.000 0.763 232 S HN 0.740 nan 8.310 nan 0.000 0.532 233 H N -0.676 118.226 119.070 -0.280 0.000 2.551 233 H HA 0.419 4.973 4.556 -0.004 0.000 0.271 233 H C -0.190 174.828 175.328 -0.516 0.000 0.984 233 H CA -0.526 55.171 56.048 -0.586 0.000 1.164 233 H CB -0.060 29.375 29.762 -0.546 0.000 1.437 233 H HN 0.530 nan 8.280 nan 0.000 0.550 234 F N -0.604 119.366 119.950 0.034 0.000 2.735 234 F HA 0.211 4.736 4.527 -0.003 0.000 0.308 234 F C 1.256 177.168 175.800 0.185 0.000 1.112 234 F CA -0.036 58.042 58.000 0.130 0.000 1.235 234 F CB 0.310 39.375 39.000 0.109 0.000 1.027 234 F HN 0.026 nan 8.300 nan 0.000 0.528 235 L N 0.636 121.983 121.223 0.207 0.000 2.083 235 L HA -0.117 4.220 4.340 -0.004 0.000 0.209 235 L C -0.460 176.504 176.870 0.156 0.000 1.083 235 L CA 1.400 56.336 54.840 0.159 0.000 0.752 235 L CB -1.641 40.465 42.059 0.080 0.000 0.899 235 L HN 0.075 nan 8.230 nan 0.000 0.433 236 P HA -0.192 nan 4.420 nan 0.000 0.217 236 P C 1.262 178.676 177.300 0.189 0.000 1.151 236 P CA 1.115 64.294 63.100 0.133 0.000 0.828 236 P CB -0.067 31.707 31.700 0.124 0.000 0.788 237 W N 0.506 121.896 121.300 0.150 0.000 2.335 237 W HA -0.166 4.491 4.660 -0.005 0.000 0.311 237 W C 1.929 178.573 176.519 0.209 0.000 1.213 237 W CA 1.453 58.940 57.345 0.237 0.000 1.274 237 W CB -0.755 28.899 29.460 0.324 0.000 1.148 237 W HN -0.207 nan 8.180 nan 0.000 0.498 238 I N 0.240 121.001 120.570 0.317 0.000 2.226 238 I HA -0.296 3.872 4.170 -0.004 0.000 0.245 238 I C 2.659 178.660 176.117 -0.192 0.000 1.100 238 I CA 1.473 62.788 61.300 0.024 0.000 1.374 238 I CB -0.675 37.406 38.000 0.135 0.000 1.057 238 I HN -0.068 nan 8.210 nan 0.000 0.413 239 R N 0.575 121.015 120.500 -0.100 0.000 2.081 239 R HA -0.150 4.188 4.340 -0.004 0.000 0.235 239 R C 2.659 178.818 176.300 -0.235 0.000 1.131 239 R CA 1.882 57.890 56.100 -0.153 0.000 0.960 239 R CB -0.308 29.946 30.300 -0.076 0.000 0.856 239 R HN 0.491 nan 8.270 nan 0.000 0.436 240 S N -0.252 115.298 115.700 -0.250 0.000 2.355 240 S HA -0.154 4.313 4.470 -0.004 0.000 0.222 240 S C 1.629 175.902 174.600 -0.546 0.000 1.031 240 S CA 1.204 59.181 58.200 -0.371 0.000 0.993 240 S CB -0.470 62.495 63.200 -0.392 0.000 0.859 240 S HN 0.425 nan 8.310 nan 0.000 0.453 241 H N 1.796 120.501 119.070 -0.610 0.000 2.529 241 H HA 0.127 4.680 4.556 -0.004 0.000 0.277 241 H C 2.209 177.043 175.328 -0.824 0.000 0.999 241 H CA 1.452 57.078 56.048 -0.703 0.000 1.256 241 H CB -0.271 28.866 29.762 -1.043 0.000 1.402 241 H HN 0.719 nan 8.280 nan 0.000 0.566 242 T N -1.632 112.415 114.554 -0.845 0.000 3.148 242 T HA 0.027 4.374 4.350 -0.004 0.000 0.253 242 T C 1.016 175.379 174.700 -0.562 0.000 1.134 242 T CA 0.145 61.425 62.100 -1.367 0.000 1.051 242 T CB -0.010 68.066 68.868 -1.320 0.000 0.959 242 T HN 0.203 nan 8.240 nan 0.000 0.525 243 K N 1.357 121.572 120.400 -0.309 0.000 2.811 243 K HA 0.317 4.635 4.320 -0.004 0.000 0.217 243 K C 0.129 176.719 176.600 -0.016 0.000 1.115 243 K CA -0.118 56.114 56.287 -0.091 0.000 1.179 243 K CB 0.416 32.846 32.500 -0.117 0.000 0.994 243 K HN 0.547 nan 8.250 nan 0.000 0.464 244 E N 0.000 120.260 120.200 0.100 0.000 2.725 244 E HA 0.000 4.348 4.350 -0.004 0.000 0.291 244 E CA 0.000 56.489 56.400 0.149 0.000 0.976 244 E CB 0.000 29.747 29.700 0.078 0.000 0.812 244 E HN 0.000 nan 8.360 nan 0.000 0.440