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 1kb9_1_J DATA FIRST_RESID 1 DATA SEQUENCE EVKLQESGAG LVQPSQSLSL TcSVTGYSIT SGYYWNWIRL FPGNKLEWVG DATA SEQUENCE YISNVGDNNY NPSLKDRLSI TRDTSKNQFF LKLNSVTTED TATYYcARSE DATA SEQUENCE YYSVTGYAMD YWGQGTTVTV SSAWRHP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.557 176.600 -0.072 0.000 1.382 1 E CA 0.000 56.413 56.400 0.022 0.000 0.976 1 E CB 0.000 29.730 29.700 0.050 0.000 0.812 2 V N 2.044 121.784 119.914 -0.289 0.000 2.481 2 V HA 0.548 4.667 4.120 -0.002 0.000 0.286 2 V C -0.143 175.751 176.094 -0.334 0.000 1.042 2 V CA -0.530 61.490 62.300 -0.466 0.000 0.928 2 V CB 1.338 32.501 31.823 -1.099 0.000 0.986 2 V HN 0.543 nan 8.190 nan 0.000 0.462 3 K N 3.790 124.107 120.400 -0.138 0.000 2.468 3 K HA 0.632 4.951 4.320 -0.002 0.000 0.252 3 K C -1.743 174.874 176.600 0.028 0.000 0.932 3 K CA -0.717 55.557 56.287 -0.020 0.000 0.794 3 K CB 2.478 34.985 32.500 0.012 0.000 1.241 3 K HN 0.377 nan 8.250 nan 0.000 0.428 4 L N 2.906 124.178 121.223 0.081 0.000 2.342 4 L HA 0.352 4.691 4.340 -0.002 0.000 0.276 4 L C -0.606 176.314 176.870 0.084 0.000 0.997 4 L CA -0.452 54.446 54.840 0.095 0.000 0.838 4 L CB 1.625 43.772 42.059 0.148 0.000 1.224 4 L HN 0.378 nan 8.230 nan 0.000 0.416 5 Q N 2.479 122.309 119.800 0.051 0.000 2.325 5 Q HA 0.486 4.825 4.340 -0.002 0.000 0.262 5 Q C -0.847 175.179 176.000 0.044 0.000 0.968 5 Q CA -0.234 55.601 55.803 0.054 0.000 0.877 5 Q CB 1.828 30.592 28.738 0.042 0.000 1.253 5 Q HN 0.436 nan 8.270 nan 0.000 0.448 6 E N 0.830 121.073 120.200 0.071 0.000 2.242 6 E HA 0.692 5.040 4.350 -0.002 0.000 0.275 6 E C -0.713 175.936 176.600 0.081 0.000 1.002 6 E CA -0.566 55.891 56.400 0.095 0.000 0.841 6 E CB 1.510 31.301 29.700 0.151 0.000 1.109 6 E HN 0.647 nan 8.360 nan 0.000 0.394 7 S N 0.449 116.200 115.700 0.086 0.000 2.596 7 S HA 0.907 5.376 4.470 -0.002 0.000 0.270 7 S C -0.233 174.389 174.600 0.036 0.000 1.155 7 S CA -0.303 57.928 58.200 0.052 0.000 0.827 7 S CB 2.141 65.368 63.200 0.044 0.000 1.130 7 S HN 0.889 nan 8.310 nan 0.000 0.467 8 G N -0.197 108.603 108.800 -0.001 0.000 2.369 8 G HA2 0.547 4.506 3.960 -0.002 0.000 0.307 8 G HA3 0.547 4.506 3.960 -0.002 0.000 0.307 8 G C -0.425 174.438 174.900 -0.062 0.000 1.327 8 G CA -0.336 44.741 45.100 -0.038 0.000 0.963 8 G HN 1.817 nan 8.290 nan 0.000 0.590 9 A N -0.224 122.543 122.820 -0.089 0.000 2.515 9 A HA 0.539 4.858 4.320 -0.002 0.000 0.263 9 A C 1.534 179.060 177.584 -0.096 0.000 1.096 9 A CA 1.376 53.355 52.037 -0.095 0.000 0.769 9 A CB 0.104 19.037 19.000 -0.112 0.000 1.040 9 A HN 2.307 nan 8.150 nan 0.000 0.505 10 G N 1.466 110.222 108.800 -0.073 0.000 3.262 10 G HA2 0.422 4.381 3.960 -0.002 0.000 0.228 10 G HA3 0.422 4.381 3.960 -0.002 0.000 0.228 10 G C -0.060 174.807 174.900 -0.054 0.000 1.197 10 G CA 0.180 45.245 45.100 -0.058 0.000 0.819 10 G HN 0.828 nan 8.290 nan 0.000 0.531 11 L N 0.574 121.754 121.223 -0.071 0.000 2.795 11 L HA 0.436 4.774 4.340 -0.002 0.000 0.260 11 L C -1.130 175.692 176.870 -0.080 0.000 0.935 11 L CA -0.908 53.894 54.840 -0.063 0.000 0.985 11 L CB 1.846 43.871 42.059 -0.055 0.000 1.433 11 L HN -0.016 nan 8.230 nan 0.000 0.447 12 V N 0.889 120.761 119.914 -0.071 0.000 2.914 12 V HA 0.619 4.738 4.120 -0.002 0.000 0.314 12 V C -0.540 175.525 176.094 -0.049 0.000 1.084 12 V CA -0.732 61.523 62.300 -0.075 0.000 0.963 12 V CB 1.887 33.654 31.823 -0.092 0.000 1.025 12 V HN 0.816 nan 8.190 nan 0.000 0.432 13 Q N 3.656 123.429 119.800 -0.044 0.000 2.293 13 Q HA 0.413 4.751 4.340 -0.002 0.000 0.251 13 Q C -2.386 173.601 176.000 -0.022 0.000 0.930 13 Q CA -1.791 53.998 55.803 -0.023 0.000 0.893 13 Q CB 1.268 29.998 28.738 -0.014 0.000 1.215 13 Q HN 0.636 nan 8.270 nan 0.000 0.425 14 P HA -0.196 nan 4.420 nan 0.000 0.267 14 P C 0.151 177.442 177.300 -0.015 0.000 1.201 14 P CA 0.672 63.766 63.100 -0.010 0.000 0.775 14 P CB 1.042 32.742 31.700 -0.001 0.000 0.854 15 S N -1.179 114.509 115.700 -0.019 0.000 2.691 15 S HA -0.141 4.328 4.470 -0.002 0.000 0.262 15 S C 0.601 175.182 174.600 -0.032 0.000 1.284 15 S CA 1.098 59.284 58.200 -0.022 0.000 1.372 15 S CB -1.033 62.157 63.200 -0.016 0.000 1.693 15 S HN 0.645 nan 8.310 nan 0.000 0.647 16 Q N 0.813 120.589 119.800 -0.039 0.000 2.199 16 Q HA 0.620 4.959 4.340 -0.002 0.000 0.205 16 Q C -0.149 175.809 176.000 -0.069 0.000 1.001 16 Q CA -0.196 55.576 55.803 -0.052 0.000 1.019 16 Q CB 1.177 29.883 28.738 -0.054 0.000 1.132 16 Q HN 0.377 nan 8.270 nan 0.000 0.530 17 S N 0.988 116.639 115.700 -0.083 0.000 2.429 17 S HA 0.345 4.814 4.470 -0.002 0.000 0.302 17 S C -0.462 174.056 174.600 -0.137 0.000 1.115 17 S CA -0.617 57.519 58.200 -0.107 0.000 1.095 17 S CB 0.540 63.679 63.200 -0.103 0.000 0.987 17 S HN 0.345 nan 8.310 nan 0.000 0.474 18 L N 3.902 125.021 121.223 -0.174 0.000 2.331 18 L HA 0.529 4.868 4.340 -0.002 0.000 0.278 18 L C -0.370 176.339 176.870 -0.268 0.000 1.106 18 L CA 0.597 55.297 54.840 -0.235 0.000 0.824 18 L CB 0.831 42.705 42.059 -0.309 0.000 1.142 18 L HN 0.527 nan 8.230 nan 0.000 0.443 19 S N 6.256 121.805 115.700 -0.251 0.000 2.707 19 S HA 0.696 5.165 4.470 -0.002 0.000 0.303 19 S C -0.796 173.666 174.600 -0.230 0.000 1.132 19 S CA -0.514 57.544 58.200 -0.236 0.000 1.046 19 S CB 0.931 64.020 63.200 -0.184 0.000 1.004 19 S HN 0.552 nan 8.310 nan 0.000 0.483 20 L N 2.373 123.430 121.223 -0.276 0.000 2.386 20 L HA 0.650 4.989 4.340 -0.002 0.000 0.271 20 L C 0.099 177.007 176.870 0.064 0.000 0.993 20 L CA -0.580 54.139 54.840 -0.202 0.000 0.819 20 L CB 2.251 44.031 42.059 -0.465 0.000 1.294 20 L HN 0.534 nan 8.230 nan 0.000 0.414 21 T N 1.101 115.786 114.554 0.218 0.000 2.823 21 T HA 0.362 4.710 4.350 -0.002 0.000 0.279 21 T C -0.922 173.891 174.700 0.189 0.000 0.998 21 T CA -0.387 61.930 62.100 0.361 0.000 0.994 21 T CB 1.182 70.303 68.868 0.422 0.000 0.960 21 T HN 0.683 nan 8.240 nan 0.000 0.448 22 c N 5.205 123.754 118.600 -0.085 0.000 2.294 22 c HA 0.691 5.260 4.570 -0.002 0.000 0.319 22 c C 0.236 174.152 174.090 -0.290 0.000 1.164 22 c CA -0.506 55.608 56.329 -0.357 0.000 1.497 22 c CB -1.053 40.757 42.510 -1.166 0.000 2.061 22 c HN 0.933 nan 8.230 nan 0.000 0.438 23 S N 4.032 119.669 115.700 -0.105 0.000 2.489 23 S HA 0.489 4.958 4.470 -0.002 0.000 0.277 23 S C -0.145 174.438 174.600 -0.030 0.000 1.230 23 S CA -0.376 57.789 58.200 -0.058 0.000 1.053 23 S CB 0.970 64.164 63.200 -0.010 0.000 0.955 23 S HN 0.677 nan 8.310 nan 0.000 0.488 24 V N 3.867 123.757 119.914 -0.040 0.000 2.459 24 V HA 0.690 4.809 4.120 -0.002 0.000 0.295 24 V C 0.306 176.385 176.094 -0.025 0.000 1.029 24 V CA -0.791 61.498 62.300 -0.018 0.000 0.874 24 V CB 1.642 33.418 31.823 -0.079 0.000 0.985 24 V HN 0.966 nan 8.190 nan 0.000 0.438 25 T N -0.157 114.396 114.554 -0.002 0.000 2.893 25 T HA 0.698 5.047 4.350 -0.002 0.000 0.293 25 T C 0.594 175.301 174.700 0.011 0.000 1.027 25 T CA 0.037 62.136 62.100 -0.001 0.000 0.988 25 T CB 1.707 70.575 68.868 0.001 0.000 1.043 25 T HN 1.834 nan 8.240 nan 0.000 0.461 26 G N 0.346 109.160 108.800 0.024 0.000 2.157 26 G HA2 -0.147 3.812 3.960 -0.002 0.000 0.239 26 G HA3 -0.147 3.812 3.960 -0.002 0.000 0.239 26 G C -0.248 174.740 174.900 0.147 0.000 0.982 26 G CA 0.232 45.360 45.100 0.048 0.000 0.650 26 G HN 1.504 nan 8.290 nan 0.000 0.527 27 Y N 0.081 120.362 120.300 -0.032 0.000 2.288 27 Y HA 0.441 4.990 4.550 -0.002 0.000 0.319 27 Y C -0.308 175.571 175.900 -0.034 0.000 1.349 27 Y CA -0.250 57.853 58.100 0.006 0.000 1.287 27 Y CB 0.593 39.096 38.460 0.071 0.000 1.296 27 Y HN 0.264 nan 8.280 nan 0.000 0.431 28 S N 6.053 121.533 115.700 -0.367 0.000 2.580 28 S HA 0.283 4.752 4.470 -0.002 0.000 0.274 28 S C 1.197 175.639 174.600 -0.263 0.000 1.329 28 S CA -0.653 57.370 58.200 -0.294 0.000 1.036 28 S CB 0.756 63.785 63.200 -0.284 0.000 0.919 28 S HN 0.593 nan 8.310 nan 0.000 0.515 29 I N 2.403 122.734 120.570 -0.398 0.000 2.286 29 I HA -0.112 4.057 4.170 -0.002 0.000 0.248 29 I C 2.601 178.589 176.117 -0.216 0.000 1.115 29 I CA 1.460 62.364 61.300 -0.660 0.000 1.392 29 I CB -1.749 35.766 38.000 -0.809 0.000 1.065 29 I HN 0.662 nan 8.210 nan 0.000 0.418 30 T N -0.358 114.082 114.554 -0.189 0.000 3.055 30 T HA -0.025 4.324 4.350 -0.002 0.000 0.265 30 T C 2.014 176.641 174.700 -0.121 0.000 1.111 30 T CA 1.135 63.162 62.100 -0.122 0.000 1.118 30 T CB -0.013 68.782 68.868 -0.122 0.000 0.909 30 T HN 0.227 nan 8.240 nan 0.000 0.501 31 S N -0.310 115.282 115.700 -0.181 0.000 2.382 31 S HA 0.189 4.657 4.470 -0.002 0.000 0.228 31 S C 1.531 176.027 174.600 -0.172 0.000 1.027 31 S CA 1.225 59.269 58.200 -0.261 0.000 0.991 31 S CB -0.151 62.669 63.200 -0.634 0.000 0.823 31 S HN 0.782 nan 8.310 nan 0.000 0.469 32 G N -1.235 107.539 108.800 -0.044 0.000 3.432 32 G HA2 0.291 4.250 3.960 -0.002 0.000 0.124 32 G HA3 0.291 4.250 3.960 -0.002 0.000 0.124 32 G C -0.222 174.404 174.900 -0.457 0.000 1.237 32 G CA -0.463 44.454 45.100 -0.305 0.000 1.347 32 G HN 0.295 nan 8.290 nan 0.000 0.654 33 Y N 0.551 120.752 120.300 -0.165 0.000 2.701 33 Y HA 0.517 5.066 4.550 -0.002 0.000 0.479 33 Y C 0.256 175.625 175.900 -0.885 0.000 1.395 33 Y CA 0.073 57.842 58.100 -0.552 0.000 2.112 33 Y CB -0.295 37.863 38.460 -0.504 0.000 1.802 33 Y HN 0.242 nan 8.280 nan 0.000 0.674 34 Y N -1.730 118.255 120.300 -0.524 0.000 2.387 34 Y HA 0.279 4.827 4.550 -0.002 0.000 0.336 34 Y C -1.237 174.030 175.900 -1.055 0.000 1.067 34 Y CA -1.214 56.449 58.100 -0.729 0.000 1.114 34 Y CB 0.701 38.743 38.460 -0.697 0.000 1.208 34 Y HN 0.337 nan 8.280 nan 0.000 0.458 35 W N 3.928 125.097 121.300 -0.219 0.000 2.299 35 W HA 0.452 5.111 4.660 -0.002 0.000 0.319 35 W C -0.473 175.943 176.519 -0.171 0.000 1.008 35 W CA -0.570 56.475 57.345 -0.501 0.000 1.384 35 W CB 0.493 29.187 29.460 -1.276 0.000 1.220 35 W HN 0.415 nan 8.180 nan 0.000 0.402 36 N N 1.349 120.119 118.700 0.117 0.000 2.477 36 N HA 0.435 5.174 4.740 -0.002 0.000 0.284 36 N C -1.305 174.332 175.510 0.212 0.000 1.182 36 N CA -0.540 52.698 53.050 0.314 0.000 0.949 36 N CB 1.616 40.328 38.487 0.374 0.000 1.204 36 N HN 0.360 nan 8.380 nan 0.000 0.526 37 W N 1.159 122.642 121.300 0.305 0.000 2.839 37 W HA 0.558 5.217 4.660 -0.002 0.000 0.334 37 W C -0.202 176.390 176.519 0.121 0.000 1.064 37 W CA -0.660 56.826 57.345 0.234 0.000 1.236 37 W CB 1.191 30.772 29.460 0.201 0.000 1.405 37 W HN 0.356 nan 8.180 nan 0.000 0.478 38 I N 1.227 122.100 120.570 0.504 0.000 3.074 38 I HA 0.725 4.893 4.170 -0.002 0.000 0.310 38 I C -0.916 175.324 176.117 0.204 0.000 1.153 38 I CA -1.481 60.011 61.300 0.320 0.000 0.993 38 I CB 2.216 40.456 38.000 0.399 0.000 1.237 38 I HN 0.453 nan 8.210 nan 0.000 0.443 39 R N 3.653 124.088 120.500 -0.107 0.000 2.750 39 R HA 0.724 5.063 4.340 -0.002 0.000 0.281 39 R C -2.054 173.994 176.300 -0.420 0.000 0.972 39 R CA -0.914 54.862 56.100 -0.540 0.000 0.912 39 R CB 2.282 31.836 30.300 -1.243 0.000 1.187 39 R HN 0.721 nan 8.270 nan 0.000 0.464 40 L N 3.038 124.047 121.223 -0.356 0.000 2.318 40 L HA 0.458 4.797 4.340 -0.002 0.000 0.277 40 L C -1.381 175.344 176.870 -0.242 0.000 1.008 40 L CA -0.568 54.168 54.840 -0.173 0.000 0.846 40 L CB 0.734 42.860 42.059 0.111 0.000 1.220 40 L HN 0.626 nan 8.230 nan 0.000 0.423 41 F N 6.131 126.075 119.950 -0.011 0.000 2.410 41 F HA 0.349 4.875 4.527 -0.002 0.000 0.334 41 F C -0.777 175.029 175.800 0.010 0.000 1.134 41 F CA -1.051 56.943 58.000 -0.010 0.000 1.227 41 F CB 0.371 39.367 39.000 -0.006 0.000 1.194 41 F HN 0.504 nan 8.300 nan 0.000 0.571 42 P HA -0.133 nan 4.420 nan 0.000 0.219 42 P C 1.126 178.488 177.300 0.104 0.000 1.146 42 P CA 1.357 64.532 63.100 0.125 0.000 0.808 42 P CB -0.090 31.672 31.700 0.103 0.000 0.779 43 G N -0.375 108.497 108.800 0.121 0.000 3.210 43 G HA2 -0.046 3.913 3.960 -0.002 0.000 0.220 43 G HA3 -0.046 3.913 3.960 -0.002 0.000 0.220 43 G C 0.275 175.228 174.900 0.089 0.000 1.200 43 G CA -0.385 44.762 45.100 0.078 0.000 0.834 43 G HN 0.264 nan 8.290 nan 0.000 0.524 44 N N 0.387 119.153 118.700 0.109 0.000 2.641 44 N HA -0.141 4.598 4.740 -0.002 0.000 0.267 44 N C -0.480 175.092 175.510 0.104 0.000 1.087 44 N CA 1.169 54.273 53.050 0.091 0.000 0.731 44 N CB -0.577 37.943 38.487 0.055 0.000 0.886 44 N HN 0.740 nan 8.380 nan 0.000 0.547 45 K N 0.078 120.577 120.400 0.165 0.000 2.723 45 K HA 0.371 4.690 4.320 -0.002 0.000 0.229 45 K C -0.281 176.448 176.600 0.215 0.000 1.022 45 K CA -0.715 55.680 56.287 0.181 0.000 1.045 45 K CB 0.930 33.542 32.500 0.188 0.000 1.227 45 K HN 0.045 nan 8.250 nan 0.000 0.516 46 L N 2.245 123.546 121.223 0.129 0.000 2.490 46 L HA 0.129 4.467 4.340 -0.002 0.000 0.274 46 L C 0.196 177.158 176.870 0.152 0.000 1.201 46 L CA 0.473 55.378 54.840 0.107 0.000 0.869 46 L CB 0.555 42.674 42.059 0.100 0.000 1.123 46 L HN 0.750 nan 8.230 nan 0.000 0.484 47 E N 2.804 123.077 120.200 0.122 0.000 2.256 47 E HA 0.133 4.481 4.350 -0.002 0.000 0.268 47 E C -1.615 175.107 176.600 0.203 0.000 0.877 47 E CA -0.851 55.656 56.400 0.179 0.000 0.757 47 E CB 1.284 31.107 29.700 0.204 0.000 1.183 47 E HN 0.465 nan 8.360 nan 0.000 0.418 48 W N 6.198 127.557 121.300 0.099 0.000 2.356 48 W HA 0.218 4.877 4.660 -0.002 0.000 0.311 48 W C -0.142 176.453 176.519 0.126 0.000 1.328 48 W CA -0.243 57.169 57.345 0.112 0.000 1.251 48 W CB 0.890 30.393 29.460 0.071 0.000 1.280 48 W HN 0.413 nan 8.180 nan 0.000 0.524 49 V N 6.040 125.663 119.914 -0.484 0.000 2.379 49 V HA 0.392 4.511 4.120 -0.002 0.000 0.243 49 V C 1.276 176.853 176.094 -0.861 0.000 1.035 49 V CA 1.475 63.510 62.300 -0.442 0.000 1.035 49 V CB -1.071 30.702 31.823 -0.083 0.000 0.673 49 V HN 0.869 nan 8.190 nan 0.000 0.457 50 G N -1.261 106.827 108.800 -1.186 0.000 2.327 50 G HA2 0.411 4.370 3.960 -0.002 0.000 0.291 50 G HA3 0.411 4.370 3.960 -0.002 0.000 0.291 50 G C -1.662 173.246 174.900 0.014 0.000 1.290 50 G CA -0.166 44.385 45.100 -0.914 0.000 0.857 50 G HN 0.511 nan 8.290 nan 0.000 0.520 51 Y N -1.956 118.488 120.300 0.240 0.000 2.744 51 Y HA 0.854 5.403 4.550 -0.002 0.000 0.330 51 Y C -1.448 174.599 175.900 0.246 0.000 1.263 51 Y CA -1.620 56.672 58.100 0.319 0.000 1.065 51 Y CB 1.977 40.651 38.460 0.358 0.000 1.306 51 Y HN 0.848 nan 8.280 nan 0.000 0.459 52 I N 3.011 123.982 120.570 0.668 0.000 2.571 52 I HA 0.402 4.570 4.170 -0.002 0.000 0.289 52 I C -0.596 175.731 176.117 0.349 0.000 1.115 52 I CA -0.554 61.022 61.300 0.461 0.000 1.045 52 I CB 2.048 40.232 38.000 0.306 0.000 1.238 52 I HN 0.954 nan 8.210 nan 0.000 0.424 53 S N 3.667 119.543 115.700 0.294 0.000 2.641 53 S HA 0.165 4.634 4.470 -0.002 0.000 0.261 53 S C 0.953 175.603 174.600 0.084 0.000 1.257 53 S CA 0.140 58.391 58.200 0.085 0.000 0.983 53 S CB 0.753 63.987 63.200 0.057 0.000 0.990 53 S HN 0.852 nan 8.310 nan 0.000 0.572 54 N N -0.422 118.272 118.700 -0.011 0.000 2.453 54 N HA -0.094 4.644 4.740 -0.002 0.000 0.183 54 N C 1.052 176.546 175.510 -0.027 0.000 1.041 54 N CA 0.819 53.874 53.050 0.010 0.000 0.900 54 N CB -0.369 38.096 38.487 -0.036 0.000 0.961 54 N HN 0.335 nan 8.380 nan 0.000 0.443 55 V N -0.806 119.096 119.914 -0.020 0.000 2.535 55 V HA 0.283 4.401 4.120 -0.002 0.000 0.246 55 V C 1.654 177.763 176.094 0.026 0.000 1.045 55 V CA 1.176 63.473 62.300 -0.004 0.000 1.058 55 V CB -0.488 31.337 31.823 0.004 0.000 0.689 55 V HN 0.657 nan 8.190 nan 0.000 0.461 56 G N 0.324 109.159 108.800 0.058 0.000 2.164 56 G HA2 -0.138 3.821 3.960 -0.002 0.000 0.154 56 G HA3 -0.138 3.821 3.960 -0.002 0.000 0.154 56 G C -0.495 174.468 174.900 0.106 0.000 1.014 56 G CA -0.177 44.971 45.100 0.080 0.000 0.683 56 G HN 0.488 nan 8.290 nan 0.000 0.500 57 D N 0.750 121.230 120.400 0.132 0.000 2.304 57 D HA 0.504 5.143 4.640 -0.002 0.000 0.250 57 D C 0.505 176.910 176.300 0.175 0.000 1.107 57 D CA 0.140 54.224 54.000 0.140 0.000 0.885 57 D CB 0.646 41.546 40.800 0.167 0.000 1.192 57 D HN 0.396 nan 8.370 nan 0.000 0.436 58 N N 1.300 120.007 118.700 0.011 0.000 2.466 58 N HA 0.403 5.142 4.740 -0.002 0.000 0.294 58 N C -0.738 174.509 175.510 -0.439 0.000 1.129 58 N CA -0.704 52.207 53.050 -0.232 0.000 0.931 58 N CB 1.149 39.343 38.487 -0.488 0.000 1.193 58 N HN 0.279 nan 8.380 nan 0.000 0.500 59 N N 1.655 119.912 118.700 -0.738 0.000 2.599 59 N HA 0.148 4.887 4.740 -0.002 0.000 0.283 59 N C -1.809 173.397 175.510 -0.507 0.000 1.160 59 N CA -0.260 52.391 53.050 -0.665 0.000 0.869 59 N CB 0.672 38.562 38.487 -0.995 0.000 1.448 59 N HN 0.386 nan 8.380 nan 0.000 0.535 60 Y N 0.922 121.132 120.300 -0.149 0.000 2.496 60 Y HA 0.318 4.867 4.550 -0.002 0.000 0.331 60 Y C 0.727 176.540 175.900 -0.144 0.000 1.140 60 Y CA -1.070 56.886 58.100 -0.240 0.000 1.166 60 Y CB 0.631 39.007 38.460 -0.140 0.000 1.249 60 Y HN 0.449 nan 8.280 nan 0.000 0.479 61 N N 3.713 122.358 118.700 -0.093 0.000 2.475 61 N HA 0.074 4.813 4.740 -0.002 0.000 0.267 61 N C -1.645 173.917 175.510 0.086 0.000 1.169 61 N CA -1.291 51.802 53.050 0.072 0.000 0.947 61 N CB 0.912 39.398 38.487 -0.002 0.000 1.061 61 N HN 0.325 nan 8.380 nan 0.000 0.466 62 P HA -0.174 nan 4.420 nan 0.000 0.221 62 P C 0.982 178.315 177.300 0.054 0.000 1.145 62 P CA 0.945 64.093 63.100 0.079 0.000 0.795 62 P CB 0.224 31.969 31.700 0.076 0.000 0.775 63 S N -0.871 114.864 115.700 0.058 0.000 2.423 63 S HA -0.018 4.451 4.470 -0.002 0.000 0.231 63 S C 1.601 176.215 174.600 0.024 0.000 1.014 63 S CA 0.790 59.018 58.200 0.046 0.000 0.965 63 S CB -0.515 62.724 63.200 0.065 0.000 0.785 63 S HN 0.113 nan 8.310 nan 0.000 0.495 64 L N 0.599 121.824 121.223 0.003 0.000 3.086 64 L HA 0.295 4.633 4.340 -0.002 0.000 0.274 64 L C 1.760 178.576 176.870 -0.090 0.000 1.184 64 L CA -0.075 54.743 54.840 -0.038 0.000 1.002 64 L CB -0.092 41.938 42.059 -0.048 0.000 1.383 64 L HN 0.193 nan 8.230 nan 0.000 0.582 65 K N 0.954 121.326 120.400 -0.047 0.000 2.173 65 K HA -0.237 4.082 4.320 -0.002 0.000 0.207 65 K C 1.080 177.631 176.600 -0.082 0.000 1.046 65 K CA 2.166 58.430 56.287 -0.039 0.000 0.929 65 K CB -0.463 32.094 32.500 0.095 0.000 0.720 65 K HN 0.493 nan 8.250 nan 0.000 0.453 66 D N 0.131 120.498 120.400 -0.055 0.000 2.355 66 D HA -0.071 4.568 4.640 -0.002 0.000 0.218 66 D C 1.498 177.751 176.300 -0.079 0.000 1.004 66 D CA 0.380 54.352 54.000 -0.047 0.000 0.880 66 D CB 0.145 40.933 40.800 -0.020 0.000 0.911 66 D HN 0.378 nan 8.370 nan 0.000 0.528 67 R N -0.182 120.246 120.500 -0.121 0.000 2.144 67 R HA 0.161 4.500 4.340 -0.002 0.000 0.195 67 R C 0.574 176.762 176.300 -0.185 0.000 1.077 67 R CA -0.304 55.722 56.100 -0.124 0.000 1.120 67 R CB -0.081 30.163 30.300 -0.093 0.000 1.060 67 R HN 0.063 nan 8.270 nan 0.000 0.520 68 L N -0.501 120.556 121.223 -0.277 0.000 2.474 68 L HA 0.396 4.735 4.340 -0.002 0.000 0.259 68 L C 0.079 176.684 176.870 -0.441 0.000 1.232 68 L CA -0.285 54.343 54.840 -0.354 0.000 0.821 68 L CB 0.457 42.278 42.059 -0.397 0.000 1.108 68 L HN -0.095 nan 8.230 nan 0.000 0.495 69 S N 0.501 116.027 115.700 -0.289 0.000 2.653 69 S HA 0.601 5.070 4.470 -0.002 0.000 0.268 69 S C -0.996 173.657 174.600 0.088 0.000 1.153 69 S CA -0.562 57.582 58.200 -0.095 0.000 1.036 69 S CB 0.001 63.185 63.200 -0.026 0.000 1.103 69 S HN 0.577 nan 8.310 nan 0.000 0.466 70 I N 5.574 126.338 120.570 0.322 0.000 2.307 70 I HA 0.301 4.470 4.170 -0.002 0.000 0.287 70 I C 0.852 177.222 176.117 0.421 0.000 1.054 70 I CA -0.299 61.266 61.300 0.442 0.000 1.218 70 I CB 1.110 39.482 38.000 0.621 0.000 1.398 70 I HN 0.673 nan 8.210 nan 0.000 0.475 71 T N 3.675 118.475 114.554 0.411 0.000 2.889 71 T HA 0.820 5.169 4.350 -0.002 0.000 0.278 71 T C -0.160 174.767 174.700 0.379 0.000 0.995 71 T CA -0.868 61.458 62.100 0.375 0.000 0.966 71 T CB 2.120 71.196 68.868 0.346 0.000 1.237 71 T HN 0.717 nan 8.240 nan 0.000 0.591 72 R N -0.751 119.920 120.500 0.286 0.000 2.766 72 R HA 0.699 5.038 4.340 -0.002 0.000 0.270 72 R C -2.238 174.166 176.300 0.172 0.000 1.035 72 R CA -0.890 55.264 56.100 0.089 0.000 0.911 72 R CB 1.174 31.483 30.300 0.014 0.000 1.243 72 R HN 0.612 nan 8.270 nan 0.000 0.460 73 D N -0.165 120.265 120.400 0.049 0.000 2.330 73 D HA 0.237 4.876 4.640 -0.002 0.000 0.249 73 D C -0.052 176.248 176.300 -0.000 0.000 1.306 73 D CA -0.410 53.653 54.000 0.105 0.000 0.956 73 D CB 1.799 42.746 40.800 0.245 0.000 1.261 73 D HN 0.561 nan 8.370 nan 0.000 0.544 74 T N 0.408 114.950 114.554 -0.020 0.000 2.737 74 T HA -0.171 4.177 4.350 -0.002 0.000 0.269 74 T C 1.815 176.485 174.700 -0.049 0.000 1.040 74 T CA 1.660 63.724 62.100 -0.060 0.000 1.142 74 T CB -0.009 68.828 68.868 -0.052 0.000 0.861 74 T HN 0.333 nan 8.240 nan 0.000 0.456 75 S N 1.215 116.906 115.700 -0.016 0.000 2.359 75 S HA -0.087 4.382 4.470 -0.002 0.000 0.224 75 S C 1.935 176.528 174.600 -0.013 0.000 1.035 75 S CA 1.170 59.364 58.200 -0.011 0.000 1.018 75 S CB -0.174 63.031 63.200 0.008 0.000 0.876 75 S HN 0.551 nan 8.310 nan 0.000 0.448 76 K N 0.929 121.331 120.400 0.003 0.000 2.393 76 K HA 0.170 4.489 4.320 -0.002 0.000 0.193 76 K C 0.068 176.649 176.600 -0.033 0.000 1.026 76 K CA -0.104 56.185 56.287 0.004 0.000 1.064 76 K CB -0.038 32.491 32.500 0.049 0.000 0.833 76 K HN 0.324 nan 8.250 nan 0.000 0.521 77 N N 2.423 121.081 118.700 -0.071 0.000 2.648 77 N HA -0.181 4.558 4.740 -0.002 0.000 0.265 77 N C -1.564 173.858 175.510 -0.147 0.000 1.100 77 N CA 0.489 53.461 53.050 -0.131 0.000 0.715 77 N CB -0.566 37.849 38.487 -0.122 0.000 0.881 77 N HN 0.444 nan 8.380 nan 0.000 0.548 78 Q N 0.564 120.253 119.800 -0.185 0.000 2.403 78 Q HA 0.451 4.789 4.340 -0.002 0.000 0.267 78 Q C -1.071 174.632 176.000 -0.495 0.000 0.991 78 Q CA -1.024 54.626 55.803 -0.256 0.000 0.906 78 Q CB 0.832 29.436 28.738 -0.224 0.000 1.422 78 Q HN 0.242 nan 8.270 nan 0.000 0.400 79 F N -0.027 119.544 119.950 -0.631 0.000 2.507 79 F HA 0.902 5.428 4.527 -0.002 0.000 0.327 79 F C -1.210 174.329 175.800 -0.434 0.000 1.068 79 F CA -1.123 56.525 58.000 -0.587 0.000 0.965 79 F CB 1.110 40.005 39.000 -0.176 0.000 1.192 79 F HN 0.424 nan 8.300 nan 0.000 0.476 80 F N 1.731 121.918 119.950 0.395 0.000 2.593 80 F HA 0.675 5.201 4.527 -0.002 0.000 0.320 80 F C -0.925 175.005 175.800 0.217 0.000 1.060 80 F CA -1.313 56.852 58.000 0.276 0.000 0.940 80 F CB 1.761 40.818 39.000 0.094 0.000 1.268 80 F HN 0.517 nan 8.300 nan 0.000 0.475 81 L N 2.265 123.428 121.223 -0.099 0.000 2.346 81 L HA 0.589 4.928 4.340 -0.002 0.000 0.276 81 L C -0.967 175.702 176.870 -0.335 0.000 1.006 81 L CA -0.728 53.792 54.840 -0.534 0.000 0.817 81 L CB 1.639 42.790 42.059 -1.514 0.000 1.272 81 L HN 0.695 nan 8.230 nan 0.000 0.421 82 K N 5.145 125.399 120.400 -0.244 0.000 2.675 82 K HA 0.380 4.699 4.320 -0.002 0.000 0.224 82 K C -1.760 174.714 176.600 -0.211 0.000 1.003 82 K CA -0.630 55.533 56.287 -0.206 0.000 1.034 82 K CB 0.913 33.338 32.500 -0.125 0.000 1.218 82 K HN 0.587 nan 8.250 nan 0.000 0.507 83 L N 4.499 125.579 121.223 -0.239 0.000 2.268 83 L HA 0.350 4.689 4.340 -0.002 0.000 0.289 83 L C -0.641 176.143 176.870 -0.144 0.000 1.064 83 L CA -0.122 54.605 54.840 -0.188 0.000 0.824 83 L CB 0.312 42.260 42.059 -0.184 0.000 1.202 83 L HN 0.513 nan 8.230 nan 0.000 0.433 84 N N 2.143 120.772 118.700 -0.119 0.000 2.444 84 N HA 0.117 4.856 4.740 -0.002 0.000 0.255 84 N C 0.257 175.726 175.510 -0.069 0.000 1.255 84 N CA 0.641 53.636 53.050 -0.091 0.000 0.933 84 N CB 0.737 39.176 38.487 -0.080 0.000 1.143 84 N HN 0.653 nan 8.380 nan 0.000 0.453 85 S N -2.013 113.652 115.700 -0.057 0.000 3.292 85 S HA -0.150 4.319 4.470 -0.002 0.000 0.360 85 S C 0.348 174.929 174.600 -0.033 0.000 0.930 85 S CA 0.311 58.487 58.200 -0.041 0.000 1.317 85 S CB -2.494 60.687 63.200 -0.033 0.000 0.920 85 S HN 0.524 nan 8.310 nan 0.000 0.540 86 V N -0.422 119.470 119.914 -0.037 0.000 3.237 86 V HA 0.811 4.930 4.120 -0.002 0.000 0.305 86 V C 0.723 176.816 176.094 -0.003 0.000 1.096 86 V CA 0.260 62.549 62.300 -0.019 0.000 1.130 86 V CB 0.915 32.719 31.823 -0.031 0.000 1.048 86 V HN 0.871 nan 8.190 nan 0.000 0.484 87 T N 0.712 115.276 114.554 0.017 0.000 2.787 87 T HA 0.398 4.747 4.350 -0.002 0.000 0.297 87 T C 1.049 175.771 174.700 0.036 0.000 1.221 87 T CA 0.164 62.275 62.100 0.019 0.000 1.006 87 T CB 1.447 70.323 68.868 0.014 0.000 1.328 87 T HN 1.061 nan 8.240 nan 0.000 0.509 88 T N -1.156 113.415 114.554 0.028 0.000 2.946 88 T HA -0.099 4.249 4.350 -0.002 0.000 0.271 88 T C 1.360 176.092 174.700 0.054 0.000 1.104 88 T CA 1.417 63.540 62.100 0.037 0.000 1.114 88 T CB -0.259 68.622 68.868 0.022 0.000 0.867 88 T HN 0.499 nan 8.240 nan 0.000 0.513 89 E N 1.595 121.822 120.200 0.044 0.000 2.072 89 E HA -0.065 4.284 4.350 -0.002 0.000 0.191 89 E C 1.635 178.347 176.600 0.187 0.000 0.985 89 E CA 1.112 57.534 56.400 0.037 0.000 0.801 89 E CB -0.270 29.431 29.700 0.001 0.000 0.750 89 E HN 0.525 nan 8.360 nan 0.000 0.452 90 D N 0.160 120.679 120.400 0.199 0.000 2.390 90 D HA -0.047 4.592 4.640 -0.002 0.000 0.235 90 D C -0.275 176.207 176.300 0.304 0.000 1.040 90 D CA 0.551 54.724 54.000 0.288 0.000 0.923 90 D CB -0.289 40.620 40.800 0.181 0.000 0.886 90 D HN 0.011 nan 8.370 nan 0.000 0.532 91 T N 1.301 116.009 114.554 0.256 0.000 2.743 91 T HA 0.512 4.861 4.350 -0.002 0.000 0.290 91 T C 0.175 175.014 174.700 0.232 0.000 0.908 91 T CA -0.196 62.028 62.100 0.207 0.000 1.092 91 T CB 0.636 69.588 68.868 0.139 0.000 0.882 91 T HN 0.128 nan 8.240 nan 0.000 0.531 92 A N 2.861 125.778 122.820 0.162 0.000 2.566 92 A HA 0.746 5.065 4.320 -0.002 0.000 0.290 92 A C 0.014 177.576 177.584 -0.036 0.000 1.071 92 A CA -1.119 50.883 52.037 -0.057 0.000 0.658 92 A CB 0.826 19.500 19.000 -0.544 0.000 1.285 92 A HN 0.627 nan 8.150 nan 0.000 0.427 93 T N -0.497 113.970 114.554 -0.145 0.000 2.728 93 T HA 0.612 4.961 4.350 -0.002 0.000 0.296 93 T C -0.831 173.716 174.700 -0.255 0.000 0.940 93 T CA -0.004 62.016 62.100 -0.134 0.000 1.013 93 T CB -0.227 68.525 68.868 -0.193 0.000 0.912 93 T HN 0.365 nan 8.240 nan 0.000 0.484 94 Y N 2.571 122.757 120.300 -0.189 0.000 2.308 94 Y HA 0.500 5.049 4.550 -0.002 0.000 0.329 94 Y C -0.212 175.713 175.900 0.041 0.000 1.111 94 Y CA -1.090 56.997 58.100 -0.022 0.000 1.179 94 Y CB 0.876 39.332 38.460 -0.007 0.000 1.201 94 Y HN 0.626 nan 8.280 nan 0.000 0.483 95 Y N 1.407 121.996 120.300 0.482 0.000 2.409 95 Y HA 0.509 5.058 4.550 -0.002 0.000 0.343 95 Y C -0.181 175.939 175.900 0.367 0.000 0.973 95 Y CA -1.430 56.942 58.100 0.454 0.000 1.064 95 Y CB 1.496 40.266 38.460 0.516 0.000 1.207 95 Y HN 0.733 nan 8.280 nan 0.000 0.452 96 c N 1.234 119.931 118.600 0.162 0.000 2.355 96 c HA 1.026 5.595 4.570 -0.002 0.000 0.332 96 c C -0.132 173.900 174.090 -0.097 0.000 1.255 96 c CA -0.632 55.433 56.329 -0.440 0.000 1.792 96 c CB -0.055 41.651 42.510 -1.341 0.000 2.300 96 c HN 1.028 nan 8.230 nan 0.000 0.515 97 A N 3.485 126.214 122.820 -0.152 0.000 2.594 97 A HA 0.832 5.151 4.320 -0.002 0.000 0.295 97 A C -0.843 176.569 177.584 -0.287 0.000 1.071 97 A CA -0.677 51.146 52.037 -0.356 0.000 0.685 97 A CB 1.218 19.484 19.000 -1.223 0.000 1.285 97 A HN 1.073 nan 8.150 nan 0.000 0.405 98 R N 0.767 121.063 120.500 -0.340 0.000 2.404 98 R HA 0.618 4.957 4.340 -0.002 0.000 0.291 98 R C -0.432 175.572 176.300 -0.493 0.000 1.025 98 R CA 0.354 56.112 56.100 -0.569 0.000 0.991 98 R CB 0.971 30.867 30.300 -0.675 0.000 1.053 98 R HN 0.972 nan 8.270 nan 0.000 0.479 99 S N 2.269 117.694 115.700 -0.457 0.000 2.532 99 S HA 0.348 4.817 4.470 -0.002 0.000 0.299 99 S C -0.737 173.712 174.600 -0.252 0.000 1.105 99 S CA -1.009 57.026 58.200 -0.275 0.000 1.018 99 S CB 1.932 65.062 63.200 -0.116 0.000 1.021 99 S HN 0.688 nan 8.310 nan 0.000 0.483 100 E N 1.335 121.306 120.200 -0.382 0.000 2.351 100 E HA 0.458 4.807 4.350 -0.002 0.000 0.255 100 E C -1.367 175.116 176.600 -0.196 0.000 1.188 100 E CA -0.778 55.222 56.400 -0.665 0.000 0.940 100 E CB 0.673 29.823 29.700 -0.917 0.000 1.094 100 E HN 0.719 nan 8.360 nan 0.000 0.474 101 Y N 0.581 120.630 120.300 -0.419 0.000 2.287 101 Y HA 0.284 4.833 4.550 -0.002 0.000 0.321 101 Y C -2.073 173.580 175.900 -0.413 0.000 1.173 101 Y CA -0.739 57.128 58.100 -0.389 0.000 1.124 101 Y CB 0.777 39.041 38.460 -0.327 0.000 1.201 101 Y HN 0.432 nan 8.280 nan 0.000 0.421 102 Y N 3.752 123.553 120.300 -0.831 0.000 2.341 102 Y HA 0.222 4.771 4.550 -0.002 0.000 0.338 102 Y C 1.390 176.737 175.900 -0.923 0.000 0.965 102 Y CA -0.192 57.510 58.100 -0.663 0.000 1.108 102 Y CB 2.285 40.539 38.460 -0.344 0.000 1.180 102 Y HN 0.708 nan 8.280 nan 0.000 0.458 103 S N -0.015 115.345 115.700 -0.567 0.000 2.441 103 S HA -0.175 4.294 4.470 -0.002 0.000 0.242 103 S C 1.326 175.818 174.600 -0.181 0.000 1.018 103 S CA 1.852 59.836 58.200 -0.360 0.000 0.988 103 S CB -0.583 62.545 63.200 -0.120 0.000 0.778 103 S HN 0.487 nan 8.310 nan 0.000 0.498 104 V N 2.104 121.929 119.914 -0.148 0.000 2.490 104 V HA -0.024 4.095 4.120 -0.002 0.000 0.238 104 V C 2.979 179.027 176.094 -0.076 0.000 1.056 104 V CA 1.684 63.931 62.300 -0.088 0.000 1.075 104 V CB -1.004 30.768 31.823 -0.085 0.000 0.746 104 V HN 0.779 nan 8.190 nan 0.000 0.479 105 T N -1.914 112.588 114.554 -0.086 0.000 3.085 105 T HA 0.322 4.671 4.350 -0.002 0.000 0.263 105 T C 1.171 175.858 174.700 -0.021 0.000 1.127 105 T CA 0.899 62.969 62.100 -0.050 0.000 1.103 105 T CB -0.194 68.642 68.868 -0.054 0.000 0.921 105 T HN 1.131 nan 8.240 nan 0.000 0.510 106 G N 0.987 109.738 108.800 -0.081 0.000 2.642 106 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.231 106 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.231 106 G C -0.604 174.309 174.900 0.022 0.000 1.338 106 G CA -0.410 44.695 45.100 0.008 0.000 0.883 106 G HN 0.514 nan 8.290 nan 0.000 0.570 107 Y N 0.389 120.801 120.300 0.187 0.000 2.299 107 Y HA 0.487 5.036 4.550 -0.002 0.000 0.335 107 Y C 1.059 176.945 175.900 -0.022 0.000 1.287 107 Y CA 0.645 58.786 58.100 0.068 0.000 1.424 107 Y CB 1.185 39.611 38.460 -0.057 0.000 1.326 107 Y HN 1.541 nan 8.280 nan 0.000 0.567 108 A N 2.187 125.063 122.820 0.093 0.000 2.534 108 A HA 0.429 4.748 4.320 -0.002 0.000 0.300 108 A C -1.193 176.339 177.584 -0.087 0.000 1.054 108 A CA -0.812 51.227 52.037 0.003 0.000 0.858 108 A CB 0.256 19.248 19.000 -0.012 0.000 1.333 108 A HN 0.715 nan 8.150 nan 0.000 0.391 109 M N 3.401 122.952 119.600 -0.082 0.000 2.193 109 M HA 0.164 4.643 4.480 -0.002 0.000 0.342 109 M C 0.620 176.824 176.300 -0.161 0.000 1.413 109 M CA -0.170 54.987 55.300 -0.237 0.000 1.191 109 M CB 0.417 32.767 32.600 -0.417 0.000 1.633 109 M HN 0.823 nan 8.290 nan 0.000 0.458 110 D N 2.193 122.426 120.400 -0.279 0.000 2.355 110 D HA -0.067 4.572 4.640 -0.002 0.000 0.206 110 D C -0.254 175.799 176.300 -0.413 0.000 1.010 110 D CA 0.753 54.556 54.000 -0.328 0.000 0.875 110 D CB 0.188 40.694 40.800 -0.490 0.000 0.966 110 D HN 0.438 nan 8.370 nan 0.000 0.512 111 Y N -0.364 119.835 120.300 -0.169 0.000 2.326 111 Y HA 0.379 4.927 4.550 -0.002 0.000 0.331 111 Y C -0.755 175.070 175.900 -0.125 0.000 0.962 111 Y CA -1.288 56.777 58.100 -0.059 0.000 1.167 111 Y CB 1.178 39.600 38.460 -0.064 0.000 1.148 111 Y HN -0.224 nan 8.280 nan 0.000 0.463 112 W N 1.644 123.042 121.300 0.163 0.000 2.627 112 W HA 0.663 5.322 4.660 -0.002 0.000 0.339 112 W C 0.463 177.080 176.519 0.162 0.000 1.058 112 W CA -0.796 56.622 57.345 0.121 0.000 1.223 112 W CB 1.464 30.938 29.460 0.023 0.000 1.389 112 W HN 0.617 nan 8.180 nan 0.000 0.541 113 G N 0.537 109.599 108.800 0.437 0.000 2.580 113 G HA2 0.189 4.148 3.960 -0.002 0.000 0.278 113 G HA3 0.189 4.148 3.960 -0.002 0.000 0.278 113 G C 0.661 175.799 174.900 0.396 0.000 1.212 113 G CA -0.438 44.860 45.100 0.331 0.000 0.939 113 G HN 0.672 nan 8.290 nan 0.000 0.513 114 Q N -0.425 119.535 119.800 0.267 0.000 2.124 114 Q HA 0.193 4.532 4.340 -0.002 0.000 0.202 114 Q C 1.069 177.216 176.000 0.244 0.000 0.977 114 Q CA 0.819 56.759 55.803 0.228 0.000 0.850 114 Q CB -0.195 28.626 28.738 0.139 0.000 0.901 114 Q HN 1.560 nan 8.270 nan 0.000 0.429 115 G N 0.707 109.603 108.800 0.159 0.000 3.445 115 G HA2 -0.134 3.824 3.960 -0.002 0.000 0.686 115 G HA3 -0.134 3.824 3.960 -0.002 0.000 0.686 115 G C -0.787 174.033 174.900 -0.133 0.000 1.113 115 G CA -0.146 44.822 45.100 -0.220 0.000 0.974 115 G HN 0.254 nan 8.290 nan 0.000 0.492 116 T N 1.781 116.283 114.554 -0.087 0.000 2.756 116 T HA 0.640 4.988 4.350 -0.002 0.000 0.290 116 T C 0.756 175.446 174.700 -0.017 0.000 0.985 116 T CA 0.255 62.345 62.100 -0.017 0.000 0.955 116 T CB 0.481 69.371 68.868 0.037 0.000 0.930 116 T HN 0.745 nan 8.240 nan 0.000 0.451 117 T N 5.278 119.818 114.554 -0.023 0.000 2.737 117 T HA 0.430 4.778 4.350 -0.002 0.000 0.296 117 T C 0.267 174.979 174.700 0.021 0.000 0.922 117 T CA -0.477 61.624 62.100 0.002 0.000 1.079 117 T CB 0.283 69.148 68.868 -0.005 0.000 0.892 117 T HN 0.714 nan 8.240 nan 0.000 0.514 118 V N 2.053 122.006 119.914 0.065 0.000 2.581 118 V HA 0.863 4.982 4.120 -0.002 0.000 0.303 118 V C -0.317 175.808 176.094 0.052 0.000 1.041 118 V CA -0.533 61.782 62.300 0.026 0.000 0.907 118 V CB 2.089 33.883 31.823 -0.049 0.000 0.994 118 V HN 0.754 nan 8.190 nan 0.000 0.442 119 T N 4.209 118.775 114.554 0.019 0.000 2.841 119 T HA 0.480 4.828 4.350 -0.002 0.000 0.285 119 T C -0.339 174.369 174.700 0.014 0.000 0.991 119 T CA -0.353 61.765 62.100 0.030 0.000 0.966 119 T CB 1.537 70.418 68.868 0.022 0.000 0.962 119 T HN 0.715 nan 8.240 nan 0.000 0.438 120 V N 3.395 123.326 119.914 0.029 0.000 2.222 120 V HA 0.364 4.483 4.120 -0.002 0.000 0.253 120 V C 0.550 176.653 176.094 0.016 0.000 1.210 120 V CA -0.233 62.076 62.300 0.015 0.000 1.079 120 V CB 0.022 31.861 31.823 0.026 0.000 1.265 120 V HN 0.895 nan 8.190 nan 0.000 0.494 121 S N 2.215 117.920 115.700 0.009 0.000 2.578 121 S HA 0.376 4.845 4.470 -0.002 0.000 0.301 121 S C 1.141 175.750 174.600 0.015 0.000 1.091 121 S CA -0.235 57.975 58.200 0.015 0.000 1.032 121 S CB 2.033 65.244 63.200 0.018 0.000 1.064 121 S HN 0.551 nan 8.310 nan 0.000 0.508 122 S N 2.362 118.076 115.700 0.024 0.000 2.603 122 S HA 0.345 4.814 4.470 -0.002 0.000 0.220 122 S C 0.819 175.452 174.600 0.055 0.000 0.967 122 S CA 0.235 58.454 58.200 0.032 0.000 0.920 122 S CB -0.729 62.488 63.200 0.029 0.000 0.773 122 S HN 0.872 nan 8.310 nan 0.000 0.529 123 A N 0.625 123.480 122.820 0.059 0.000 2.409 123 A HA 0.359 4.678 4.320 -0.002 0.000 0.246 123 A C -0.383 177.286 177.584 0.142 0.000 1.099 123 A CA -0.208 51.888 52.037 0.099 0.000 0.789 123 A CB -0.017 19.031 19.000 0.080 0.000 1.053 123 A HN 0.705 nan 8.150 nan 0.000 0.503 124 W N 0.374 121.667 121.300 -0.011 0.000 2.496 124 W HA 0.641 5.300 4.660 -0.002 0.000 0.327 124 W C 0.184 176.698 176.519 -0.008 0.000 1.086 124 W CA -0.476 56.858 57.345 -0.018 0.000 1.222 124 W CB 0.867 30.311 29.460 -0.027 0.000 1.304 124 W HN 0.715 nan 8.180 nan 0.000 0.547 125 R N 3.656 123.723 120.500 -0.722 0.000 2.673 125 R HA 0.155 4.494 4.340 -0.002 0.000 0.281 125 R C -1.013 174.629 176.300 -1.097 0.000 0.991 125 R CA -0.888 54.828 56.100 -0.640 0.000 0.896 125 R CB 1.117 31.236 30.300 -0.302 0.000 1.201 125 R HN 0.509 nan 8.270 nan 0.000 0.457 126 H N 5.016 123.588 119.070 -0.830 0.000 3.026 126 H HA 0.141 4.696 4.556 -0.002 0.000 0.289 126 H C -1.596 173.521 175.328 -0.353 0.000 1.022 126 H CA -1.116 54.572 56.048 -0.599 0.000 1.477 126 H CB 0.591 30.233 29.762 -0.200 0.000 1.510 126 H HN 0.497 nan 8.280 nan 0.000 0.535 127 P HA 0.000 nan 4.420 nan 0.000 0.216 127 P CA 0.000 63.070 63.100 -0.050 0.000 0.800 127 P CB 0.000 31.644 31.700 -0.093 0.000 0.726