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 2ibz_1_X 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 0.000 176.549 176.600 -0.086 0.000 1.382 1 E CA 0.000 56.410 56.400 0.016 0.000 0.976 1 E CB 0.000 29.727 29.700 0.046 0.000 0.812 2 V N 2.060 121.778 119.914 -0.326 0.000 2.481 2 V HA 0.555 4.674 4.120 -0.002 0.000 0.286 2 V C -0.161 175.726 176.094 -0.344 0.000 1.042 2 V CA -0.574 61.433 62.300 -0.488 0.000 0.928 2 V CB 1.377 32.543 31.823 -1.096 0.000 0.986 2 V HN 0.544 nan 8.190 nan 0.000 0.462 3 K N 3.794 124.112 120.400 -0.138 0.000 2.443 3 K HA 0.629 4.948 4.320 -0.002 0.000 0.252 3 K C -1.716 174.904 176.600 0.033 0.000 0.933 3 K CA -0.707 55.569 56.287 -0.019 0.000 0.792 3 K CB 2.438 34.946 32.500 0.013 0.000 1.185 3 K HN 0.380 nan 8.250 nan 0.000 0.425 4 L N 2.842 124.117 121.223 0.087 0.000 2.319 4 L HA 0.363 4.702 4.340 -0.002 0.000 0.281 4 L C -0.554 176.372 176.870 0.094 0.000 1.005 4 L CA -0.449 54.454 54.840 0.106 0.000 0.828 4 L CB 1.647 43.801 42.059 0.158 0.000 1.227 4 L HN 0.383 nan 8.230 nan 0.000 0.415 5 Q N 2.535 122.372 119.800 0.061 0.000 2.348 5 Q HA 0.475 4.814 4.340 -0.002 0.000 0.265 5 Q C -0.918 175.115 176.000 0.055 0.000 0.998 5 Q CA -0.254 55.587 55.803 0.062 0.000 0.831 5 Q CB 1.839 30.606 28.738 0.049 0.000 1.251 5 Q HN 0.445 nan 8.270 nan 0.000 0.456 6 E N 0.860 121.110 120.200 0.082 0.000 2.242 6 E HA 0.693 5.041 4.350 -0.002 0.000 0.275 6 E C -0.705 175.948 176.600 0.089 0.000 1.002 6 E CA -0.550 55.914 56.400 0.107 0.000 0.841 6 E CB 1.491 31.291 29.700 0.165 0.000 1.109 6 E HN 0.644 nan 8.360 nan 0.000 0.394 7 S N 0.419 116.175 115.700 0.093 0.000 2.588 7 S HA 0.898 5.367 4.470 -0.002 0.000 0.269 7 S C -0.234 174.389 174.600 0.037 0.000 1.157 7 S CA -0.304 57.930 58.200 0.056 0.000 0.824 7 S CB 2.131 65.360 63.200 0.048 0.000 1.126 7 S HN 0.888 nan 8.310 nan 0.000 0.464 8 G N -0.152 108.648 108.800 -0.001 0.000 2.369 8 G HA2 0.550 4.509 3.960 -0.002 0.000 0.307 8 G HA3 0.550 4.509 3.960 -0.002 0.000 0.307 8 G C -0.451 174.410 174.900 -0.064 0.000 1.327 8 G CA -0.318 44.758 45.100 -0.040 0.000 0.963 8 G HN 1.830 nan 8.290 nan 0.000 0.590 9 A N -0.128 122.637 122.820 -0.093 0.000 2.505 9 A HA 0.532 4.851 4.320 -0.002 0.000 0.271 9 A C 1.550 179.073 177.584 -0.102 0.000 1.112 9 A CA 1.378 53.355 52.037 -0.100 0.000 0.781 9 A CB -0.012 18.919 19.000 -0.116 0.000 1.059 9 A HN 2.296 nan 8.150 nan 0.000 0.508 10 G N 1.502 110.255 108.800 -0.077 0.000 3.210 10 G HA2 0.407 4.366 3.960 -0.002 0.000 0.220 10 G HA3 0.407 4.366 3.960 -0.002 0.000 0.220 10 G C -0.023 174.841 174.900 -0.060 0.000 1.200 10 G CA 0.249 45.311 45.100 -0.063 0.000 0.834 10 G HN 0.846 nan 8.290 nan 0.000 0.524 11 L N 0.448 121.625 121.223 -0.077 0.000 2.795 11 L HA 0.436 4.774 4.340 -0.002 0.000 0.260 11 L C -1.091 175.728 176.870 -0.085 0.000 0.935 11 L CA -0.915 53.885 54.840 -0.068 0.000 0.985 11 L CB 1.823 43.846 42.059 -0.059 0.000 1.433 11 L HN -0.010 nan 8.230 nan 0.000 0.447 12 V N 0.915 120.784 119.914 -0.076 0.000 2.914 12 V HA 0.630 4.749 4.120 -0.002 0.000 0.314 12 V C -0.620 175.442 176.094 -0.053 0.000 1.084 12 V CA -0.709 61.543 62.300 -0.079 0.000 0.963 12 V CB 1.943 33.707 31.823 -0.097 0.000 1.025 12 V HN 0.820 nan 8.190 nan 0.000 0.432 13 Q N 3.511 123.283 119.800 -0.048 0.000 2.259 13 Q HA 0.434 4.773 4.340 -0.002 0.000 0.249 13 Q C -2.417 173.568 176.000 -0.025 0.000 0.914 13 Q CA -1.853 53.934 55.803 -0.026 0.000 0.904 13 Q CB 1.423 30.151 28.738 -0.017 0.000 1.213 13 Q HN 0.642 nan 8.270 nan 0.000 0.428 14 P HA -0.197 nan 4.420 nan 0.000 0.267 14 P C 0.182 177.471 177.300 -0.018 0.000 1.201 14 P CA 0.684 63.776 63.100 -0.013 0.000 0.775 14 P CB 1.037 32.735 31.700 -0.004 0.000 0.854 15 S N -1.234 114.454 115.700 -0.021 0.000 2.691 15 S HA -0.140 4.328 4.470 -0.002 0.000 0.262 15 S C 0.600 175.181 174.600 -0.033 0.000 1.284 15 S CA 1.123 59.309 58.200 -0.023 0.000 1.372 15 S CB -1.052 62.138 63.200 -0.017 0.000 1.693 15 S HN 0.646 nan 8.310 nan 0.000 0.647 16 Q N 0.824 120.599 119.800 -0.040 0.000 2.199 16 Q HA 0.642 4.981 4.340 -0.002 0.000 0.205 16 Q C -0.167 175.791 176.000 -0.070 0.000 1.001 16 Q CA -0.214 55.558 55.803 -0.053 0.000 1.019 16 Q CB 1.127 29.832 28.738 -0.055 0.000 1.132 16 Q HN 0.379 nan 8.270 nan 0.000 0.530 17 S N 0.941 116.591 115.700 -0.084 0.000 2.437 17 S HA 0.367 4.836 4.470 -0.002 0.000 0.305 17 S C -0.504 174.013 174.600 -0.138 0.000 1.109 17 S CA -0.625 57.511 58.200 -0.107 0.000 1.099 17 S CB 0.602 63.741 63.200 -0.103 0.000 1.004 17 S HN 0.352 nan 8.310 nan 0.000 0.475 18 L N 3.855 124.973 121.223 -0.175 0.000 2.290 18 L HA 0.530 4.869 4.340 -0.002 0.000 0.284 18 L C -0.398 176.311 176.870 -0.267 0.000 1.078 18 L CA 0.557 55.255 54.840 -0.237 0.000 0.815 18 L CB 0.808 42.678 42.059 -0.315 0.000 1.162 18 L HN 0.522 nan 8.230 nan 0.000 0.435 19 S N 6.369 121.921 115.700 -0.247 0.000 2.659 19 S HA 0.674 5.143 4.470 -0.002 0.000 0.312 19 S C -0.716 173.750 174.600 -0.223 0.000 1.114 19 S CA -0.503 57.559 58.200 -0.230 0.000 1.063 19 S CB 0.823 63.915 63.200 -0.180 0.000 0.996 19 S HN 0.552 nan 8.310 nan 0.000 0.478 20 L N 2.435 123.494 121.223 -0.273 0.000 2.365 20 L HA 0.641 4.980 4.340 -0.002 0.000 0.273 20 L C 0.209 177.119 176.870 0.066 0.000 1.000 20 L CA -0.577 54.142 54.840 -0.201 0.000 0.819 20 L CB 2.154 43.932 42.059 -0.468 0.000 1.284 20 L HN 0.504 nan 8.230 nan 0.000 0.418 21 T N 1.277 115.960 114.554 0.216 0.000 2.823 21 T HA 0.349 4.698 4.350 -0.002 0.000 0.279 21 T C -0.913 173.907 174.700 0.198 0.000 0.998 21 T CA -0.383 61.934 62.100 0.362 0.000 0.994 21 T CB 1.118 70.234 68.868 0.412 0.000 0.960 21 T HN 0.683 nan 8.240 nan 0.000 0.448 22 c N 5.258 123.819 118.600 -0.065 0.000 2.294 22 c HA 0.694 5.263 4.570 -0.002 0.000 0.319 22 c C 0.247 174.178 174.090 -0.265 0.000 1.164 22 c CA -0.504 55.622 56.329 -0.338 0.000 1.497 22 c CB -1.037 40.779 42.510 -1.157 0.000 2.061 22 c HN 0.930 nan 8.230 nan 0.000 0.438 23 S N 4.034 119.682 115.700 -0.086 0.000 2.489 23 S HA 0.497 4.966 4.470 -0.002 0.000 0.277 23 S C -0.166 174.427 174.600 -0.011 0.000 1.230 23 S CA -0.381 57.794 58.200 -0.041 0.000 1.053 23 S CB 0.979 64.179 63.200 0.000 0.000 0.955 23 S HN 0.678 nan 8.310 nan 0.000 0.488 24 V N 3.864 123.764 119.914 -0.024 0.000 2.459 24 V HA 0.679 4.798 4.120 -0.002 0.000 0.295 24 V C 0.308 176.390 176.094 -0.020 0.000 1.029 24 V CA -0.809 61.487 62.300 -0.007 0.000 0.874 24 V CB 1.568 33.346 31.823 -0.075 0.000 0.985 24 V HN 0.958 nan 8.190 nan 0.000 0.438 25 T N -0.080 114.476 114.554 0.003 0.000 2.893 25 T HA 0.698 5.047 4.350 -0.002 0.000 0.293 25 T C 0.608 175.315 174.700 0.013 0.000 1.027 25 T CA 0.050 62.151 62.100 0.001 0.000 0.988 25 T CB 1.683 70.553 68.868 0.003 0.000 1.043 25 T HN 1.849 nan 8.240 nan 0.000 0.461 26 G N 0.420 109.234 108.800 0.024 0.000 2.141 26 G HA2 -0.146 3.812 3.960 -0.002 0.000 0.231 26 G HA3 -0.146 3.812 3.960 -0.002 0.000 0.231 26 G C -0.249 174.739 174.900 0.146 0.000 0.984 26 G CA 0.209 45.338 45.100 0.048 0.000 0.660 26 G HN 1.505 nan 8.290 nan 0.000 0.525 27 Y N 0.095 120.375 120.300 -0.034 0.000 2.288 27 Y HA 0.440 4.988 4.550 -0.002 0.000 0.319 27 Y C -0.282 175.594 175.900 -0.041 0.000 1.349 27 Y CA -0.254 57.847 58.100 0.002 0.000 1.287 27 Y CB 0.579 39.078 38.460 0.066 0.000 1.296 27 Y HN 0.265 nan 8.280 nan 0.000 0.431 28 S N 6.053 121.523 115.700 -0.384 0.000 2.580 28 S HA 0.273 4.742 4.470 -0.002 0.000 0.274 28 S C 1.191 175.618 174.600 -0.289 0.000 1.329 28 S CA -0.634 57.380 58.200 -0.311 0.000 1.036 28 S CB 0.733 63.757 63.200 -0.293 0.000 0.919 28 S HN 0.592 nan 8.310 nan 0.000 0.515 29 I N 2.401 122.716 120.570 -0.425 0.000 2.394 29 I HA -0.106 4.063 4.170 -0.002 0.000 0.251 29 I C 2.597 178.562 176.117 -0.253 0.000 1.136 29 I CA 1.438 62.320 61.300 -0.696 0.000 1.425 29 I CB -1.774 35.725 38.000 -0.835 0.000 1.079 29 I HN 0.663 nan 8.210 nan 0.000 0.425 30 T N -0.398 114.029 114.554 -0.212 0.000 3.055 30 T HA -0.023 4.326 4.350 -0.002 0.000 0.265 30 T C 2.026 176.645 174.700 -0.135 0.000 1.111 30 T CA 1.169 63.186 62.100 -0.139 0.000 1.118 30 T CB 0.007 68.795 68.868 -0.133 0.000 0.909 30 T HN 0.227 nan 8.240 nan 0.000 0.501 31 S N -0.194 115.389 115.700 -0.196 0.000 2.383 31 S HA 0.227 4.696 4.470 -0.002 0.000 0.227 31 S C 1.338 175.835 174.600 -0.171 0.000 1.026 31 S CA 1.089 59.130 58.200 -0.265 0.000 0.981 31 S CB -0.149 62.684 63.200 -0.613 0.000 0.818 31 S HN 0.782 nan 8.310 nan 0.000 0.472 32 G N -1.171 107.618 108.800 -0.020 0.000 3.535 32 G HA2 0.429 4.388 3.960 -0.002 0.000 0.169 32 G HA3 0.429 4.388 3.960 -0.002 0.000 0.169 32 G C -0.435 174.256 174.900 -0.348 0.000 1.241 32 G CA -0.547 44.406 45.100 -0.246 0.000 1.334 32 G HN 0.239 nan 8.290 nan 0.000 0.717 33 Y N 0.382 120.584 120.300 -0.163 0.000 2.599 33 Y HA 0.269 4.818 4.550 -0.002 0.000 0.488 33 Y C 0.360 175.744 175.900 -0.861 0.000 1.247 33 Y CA 0.691 58.472 58.100 -0.532 0.000 2.082 33 Y CB -0.434 37.743 38.460 -0.471 0.000 1.699 33 Y HN 0.289 nan 8.280 nan 0.000 0.748 34 Y N -1.911 118.099 120.300 -0.483 0.000 2.360 34 Y HA 0.284 4.833 4.550 -0.002 0.000 0.337 34 Y C -1.162 174.127 175.900 -1.019 0.000 1.039 34 Y CA -1.241 56.441 58.100 -0.696 0.000 1.109 34 Y CB 0.724 38.770 38.460 -0.690 0.000 1.201 34 Y HN 0.318 nan 8.280 nan 0.000 0.458 35 W N 4.036 125.209 121.300 -0.212 0.000 2.299 35 W HA 0.449 5.108 4.660 -0.002 0.000 0.319 35 W C -0.430 176.010 176.519 -0.132 0.000 1.008 35 W CA -0.555 56.506 57.345 -0.474 0.000 1.384 35 W CB 0.466 29.188 29.460 -1.230 0.000 1.220 35 W HN 0.421 nan 8.180 nan 0.000 0.402 36 N N 1.343 120.118 118.700 0.126 0.000 2.477 36 N HA 0.438 5.177 4.740 -0.002 0.000 0.284 36 N C -1.302 174.327 175.510 0.199 0.000 1.182 36 N CA -0.550 52.688 53.050 0.314 0.000 0.949 36 N CB 1.600 40.302 38.487 0.359 0.000 1.204 36 N HN 0.352 nan 8.380 nan 0.000 0.526 37 W N 1.146 122.629 121.300 0.305 0.000 2.781 37 W HA 0.557 5.216 4.660 -0.002 0.000 0.333 37 W C -0.237 176.350 176.519 0.113 0.000 1.047 37 W CA -0.669 56.811 57.345 0.226 0.000 1.236 37 W CB 1.200 30.775 29.460 0.193 0.000 1.394 37 W HN 0.352 nan 8.180 nan 0.000 0.466 38 I N 1.355 122.217 120.570 0.487 0.000 2.969 38 I HA 0.718 4.887 4.170 -0.002 0.000 0.307 38 I C -0.907 175.316 176.117 0.176 0.000 1.149 38 I CA -1.443 60.038 61.300 0.302 0.000 1.008 38 I CB 2.176 40.409 38.000 0.388 0.000 1.232 38 I HN 0.447 nan 8.210 nan 0.000 0.435 39 R N 4.038 124.448 120.500 -0.149 0.000 2.686 39 R HA 0.702 5.041 4.340 -0.002 0.000 0.286 39 R C -2.064 173.960 176.300 -0.460 0.000 0.969 39 R CA -0.900 54.844 56.100 -0.594 0.000 0.898 39 R CB 2.280 31.780 30.300 -1.333 0.000 1.183 39 R HN 0.737 nan 8.270 nan 0.000 0.456 40 L N 3.267 124.270 121.223 -0.366 0.000 2.294 40 L HA 0.452 4.791 4.340 -0.002 0.000 0.283 40 L C -1.337 175.392 176.870 -0.236 0.000 1.015 40 L CA -0.545 54.188 54.840 -0.180 0.000 0.831 40 L CB 0.653 42.773 42.059 0.102 0.000 1.217 40 L HN 0.621 nan 8.230 nan 0.000 0.420 41 F N 6.215 126.158 119.950 -0.011 0.000 2.410 41 F HA 0.338 4.864 4.527 -0.002 0.000 0.334 41 F C -0.776 175.031 175.800 0.011 0.000 1.134 41 F CA -1.075 56.920 58.000 -0.008 0.000 1.227 41 F CB 0.379 39.376 39.000 -0.004 0.000 1.194 41 F HN 0.509 nan 8.300 nan 0.000 0.571 42 P HA -0.135 nan 4.420 nan 0.000 0.219 42 P C 1.120 178.483 177.300 0.105 0.000 1.146 42 P CA 1.338 64.513 63.100 0.126 0.000 0.808 42 P CB -0.089 31.673 31.700 0.103 0.000 0.779 43 G N -0.302 108.571 108.800 0.122 0.000 3.210 43 G HA2 -0.047 3.912 3.960 -0.002 0.000 0.220 43 G HA3 -0.047 3.912 3.960 -0.002 0.000 0.220 43 G C 0.285 175.239 174.900 0.091 0.000 1.200 43 G CA -0.395 44.752 45.100 0.079 0.000 0.834 43 G HN 0.262 nan 8.290 nan 0.000 0.524 44 N N 0.395 119.161 118.700 0.110 0.000 2.667 44 N HA -0.146 4.593 4.740 -0.002 0.000 0.263 44 N C -0.424 175.150 175.510 0.106 0.000 1.038 44 N CA 1.181 54.287 53.050 0.093 0.000 0.749 44 N CB -0.555 37.966 38.487 0.056 0.000 0.892 44 N HN 0.740 nan 8.380 nan 0.000 0.546 45 K N 0.049 120.550 120.400 0.168 0.000 2.723 45 K HA 0.382 4.701 4.320 -0.002 0.000 0.229 45 K C -0.233 176.492 176.600 0.209 0.000 1.022 45 K CA -0.715 55.681 56.287 0.182 0.000 1.045 45 K CB 0.964 33.581 32.500 0.194 0.000 1.227 45 K HN 0.041 nan 8.250 nan 0.000 0.516 46 L N 2.232 123.530 121.223 0.125 0.000 2.490 46 L HA 0.122 4.461 4.340 -0.002 0.000 0.274 46 L C 0.208 177.163 176.870 0.143 0.000 1.201 46 L CA 0.484 55.385 54.840 0.102 0.000 0.869 46 L CB 0.531 42.651 42.059 0.101 0.000 1.123 46 L HN 0.754 nan 8.230 nan 0.000 0.484 47 E N 2.643 122.906 120.200 0.105 0.000 2.256 47 E HA 0.137 4.486 4.350 -0.002 0.000 0.268 47 E C -1.642 175.069 176.600 0.186 0.000 0.877 47 E CA -0.850 55.648 56.400 0.162 0.000 0.757 47 E CB 1.309 31.116 29.700 0.178 0.000 1.183 47 E HN 0.464 nan 8.360 nan 0.000 0.418 48 W N 6.193 127.547 121.300 0.090 0.000 2.345 48 W HA 0.228 4.887 4.660 -0.001 0.000 0.308 48 W C -0.163 176.426 176.519 0.116 0.000 1.273 48 W CA -0.255 57.152 57.345 0.103 0.000 1.243 48 W CB 0.885 30.384 29.460 0.066 0.000 1.260 48 W HN 0.409 nan 8.180 nan 0.000 0.509 49 V N 6.035 125.632 119.914 -0.528 0.000 2.426 49 V HA 0.403 4.522 4.120 -0.002 0.000 0.242 49 V C 1.271 176.826 176.094 -0.899 0.000 1.036 49 V CA 1.452 63.465 62.300 -0.477 0.000 1.044 49 V CB -1.061 30.697 31.823 -0.107 0.000 0.688 49 V HN 0.867 nan 8.190 nan 0.000 0.462 50 G N -1.229 106.859 108.800 -1.186 0.000 2.327 50 G HA2 0.413 4.372 3.960 -0.002 0.000 0.291 50 G HA3 0.413 4.372 3.960 -0.002 0.000 0.291 50 G C -1.665 173.280 174.900 0.076 0.000 1.290 50 G CA -0.156 44.426 45.100 -0.862 0.000 0.857 50 G HN 0.533 nan 8.290 nan 0.000 0.520 51 Y N -2.001 118.464 120.300 0.275 0.000 2.725 51 Y HA 0.845 5.394 4.550 -0.002 0.000 0.333 51 Y C -1.525 174.529 175.900 0.257 0.000 1.242 51 Y CA -1.615 56.687 58.100 0.336 0.000 1.059 51 Y CB 1.890 40.568 38.460 0.364 0.000 1.306 51 Y HN 0.849 nan 8.280 nan 0.000 0.454 52 I N 3.003 123.974 120.570 0.669 0.000 2.534 52 I HA 0.426 4.595 4.170 -0.002 0.000 0.288 52 I C -0.557 175.764 176.117 0.339 0.000 1.077 52 I CA -0.566 61.008 61.300 0.458 0.000 1.051 52 I CB 2.136 40.321 38.000 0.308 0.000 1.234 52 I HN 0.964 nan 8.210 nan 0.000 0.425 53 S N 3.669 119.535 115.700 0.276 0.000 2.661 53 S HA 0.191 4.660 4.470 -0.002 0.000 0.265 53 S C 0.920 175.561 174.600 0.069 0.000 1.225 53 S CA 0.096 58.341 58.200 0.075 0.000 0.986 53 S CB 0.784 64.008 63.200 0.041 0.000 1.008 53 S HN 0.845 nan 8.310 nan 0.000 0.565 54 N N -0.445 118.240 118.700 -0.024 0.000 2.459 54 N HA -0.091 4.648 4.740 -0.002 0.000 0.181 54 N C 1.100 176.586 175.510 -0.039 0.000 1.046 54 N CA 0.817 53.859 53.050 -0.014 0.000 0.904 54 N CB -0.393 38.062 38.487 -0.054 0.000 0.964 54 N HN 0.331 nan 8.380 nan 0.000 0.444 55 V N -0.763 119.134 119.914 -0.028 0.000 2.535 55 V HA 0.267 4.386 4.120 -0.002 0.000 0.246 55 V C 1.676 177.782 176.094 0.019 0.000 1.045 55 V CA 1.231 63.526 62.300 -0.009 0.000 1.058 55 V CB -0.589 31.235 31.823 0.001 0.000 0.689 55 V HN 0.659 nan 8.190 nan 0.000 0.461 56 G N 0.268 109.099 108.800 0.051 0.000 2.164 56 G HA2 -0.137 3.822 3.960 -0.002 0.000 0.154 56 G HA3 -0.137 3.822 3.960 -0.002 0.000 0.154 56 G C -0.496 174.465 174.900 0.102 0.000 1.014 56 G CA -0.170 44.974 45.100 0.074 0.000 0.683 56 G HN 0.493 nan 8.290 nan 0.000 0.500 57 D N 0.742 121.218 120.400 0.126 0.000 2.304 57 D HA 0.511 5.150 4.640 -0.002 0.000 0.250 57 D C 0.530 176.936 176.300 0.176 0.000 1.107 57 D CA 0.139 54.220 54.000 0.135 0.000 0.885 57 D CB 0.658 41.553 40.800 0.158 0.000 1.192 57 D HN 0.400 nan 8.370 nan 0.000 0.436 58 N N 1.223 119.933 118.700 0.017 0.000 2.472 58 N HA 0.421 5.160 4.740 -0.002 0.000 0.289 58 N C -0.757 174.505 175.510 -0.412 0.000 1.156 58 N CA -0.728 52.196 53.050 -0.211 0.000 0.940 58 N CB 1.146 39.331 38.487 -0.504 0.000 1.200 58 N HN 0.283 nan 8.380 nan 0.000 0.511 59 N N 1.368 119.640 118.700 -0.713 0.000 2.655 59 N HA 0.156 4.895 4.740 -0.002 0.000 0.277 59 N C -1.853 173.370 175.510 -0.479 0.000 1.177 59 N CA -0.268 52.390 53.050 -0.653 0.000 0.882 59 N CB 0.695 38.564 38.487 -1.029 0.000 1.481 59 N HN 0.383 nan 8.380 nan 0.000 0.547 60 Y N 0.934 121.149 120.300 -0.141 0.000 2.487 60 Y HA 0.317 4.866 4.550 -0.002 0.000 0.337 60 Y C 0.676 176.486 175.900 -0.149 0.000 1.076 60 Y CA -1.085 56.872 58.100 -0.239 0.000 1.115 60 Y CB 0.685 39.062 38.460 -0.137 0.000 1.235 60 Y HN 0.451 nan 8.280 nan 0.000 0.468 61 N N 3.876 122.504 118.700 -0.121 0.000 2.468 61 N HA 0.068 4.807 4.740 -0.002 0.000 0.265 61 N C -1.646 173.911 175.510 0.078 0.000 1.199 61 N CA -1.264 51.820 53.050 0.058 0.000 0.928 61 N CB 0.928 39.400 38.487 -0.026 0.000 1.059 61 N HN 0.328 nan 8.380 nan 0.000 0.467 62 P HA -0.162 nan 4.420 nan 0.000 0.223 62 P C 0.988 178.319 177.300 0.051 0.000 1.144 62 P CA 0.885 64.031 63.100 0.076 0.000 0.783 62 P CB 0.226 31.971 31.700 0.075 0.000 0.771 63 S N -0.657 115.076 115.700 0.054 0.000 2.402 63 S HA -0.028 4.441 4.470 -0.002 0.000 0.229 63 S C 1.603 176.214 174.600 0.020 0.000 1.021 63 S CA 0.840 59.066 58.200 0.043 0.000 0.974 63 S CB -0.519 62.719 63.200 0.064 0.000 0.800 63 S HN 0.114 nan 8.310 nan 0.000 0.484 64 L N 0.787 122.008 121.223 -0.004 0.000 3.086 64 L HA 0.296 4.635 4.340 -0.002 0.000 0.274 64 L C 1.776 178.588 176.870 -0.096 0.000 1.184 64 L CA -0.080 54.734 54.840 -0.044 0.000 1.002 64 L CB -0.092 41.934 42.059 -0.055 0.000 1.383 64 L HN 0.221 nan 8.230 nan 0.000 0.582 65 K N 0.979 121.347 120.400 -0.054 0.000 2.144 65 K HA -0.241 4.078 4.320 -0.002 0.000 0.209 65 K C 1.098 177.645 176.600 -0.089 0.000 1.047 65 K CA 2.218 58.477 56.287 -0.047 0.000 0.927 65 K CB -0.471 32.079 32.500 0.084 0.000 0.716 65 K HN 0.489 nan 8.250 nan 0.000 0.454 66 D N 0.104 120.470 120.400 -0.057 0.000 2.355 66 D HA -0.075 4.564 4.640 -0.002 0.000 0.218 66 D C 1.547 177.798 176.300 -0.081 0.000 1.004 66 D CA 0.398 54.368 54.000 -0.049 0.000 0.880 66 D CB 0.126 40.913 40.800 -0.021 0.000 0.911 66 D HN 0.375 nan 8.370 nan 0.000 0.528 67 R N -0.169 120.258 120.500 -0.121 0.000 2.140 67 R HA 0.154 4.493 4.340 -0.002 0.000 0.200 67 R C 0.572 176.762 176.300 -0.183 0.000 1.069 67 R CA -0.259 55.767 56.100 -0.124 0.000 1.088 67 R CB -0.022 30.222 30.300 -0.093 0.000 1.012 67 R HN 0.077 nan 8.270 nan 0.000 0.500 68 L N -0.685 120.371 121.223 -0.279 0.000 2.476 68 L HA 0.413 4.752 4.340 -0.002 0.000 0.255 68 L C 0.055 176.664 176.870 -0.434 0.000 1.218 68 L CA -0.328 54.300 54.840 -0.353 0.000 0.819 68 L CB 0.596 42.417 42.059 -0.397 0.000 1.119 68 L HN -0.128 nan 8.230 nan 0.000 0.485 69 S N 0.675 116.210 115.700 -0.274 0.000 2.614 69 S HA 0.593 5.061 4.470 -0.002 0.000 0.259 69 S C -0.962 173.698 174.600 0.099 0.000 1.118 69 S CA -0.546 57.606 58.200 -0.079 0.000 1.065 69 S CB -0.069 63.120 63.200 -0.018 0.000 1.121 69 S HN 0.573 nan 8.310 nan 0.000 0.458 70 I N 5.535 126.300 120.570 0.325 0.000 2.307 70 I HA 0.303 4.472 4.170 -0.002 0.000 0.287 70 I C 0.885 177.256 176.117 0.424 0.000 1.054 70 I CA -0.266 61.302 61.300 0.447 0.000 1.218 70 I CB 1.072 39.450 38.000 0.630 0.000 1.398 70 I HN 0.661 nan 8.210 nan 0.000 0.475 71 T N 3.781 118.584 114.554 0.415 0.000 2.870 71 T HA 0.822 5.171 4.350 -0.002 0.000 0.277 71 T C -0.195 174.730 174.700 0.375 0.000 1.000 71 T CA -0.891 61.434 62.100 0.376 0.000 0.982 71 T CB 2.172 71.248 68.868 0.347 0.000 1.249 71 T HN 0.725 nan 8.240 nan 0.000 0.589 72 R N -0.719 119.951 120.500 0.282 0.000 2.766 72 R HA 0.700 5.039 4.340 -0.002 0.000 0.270 72 R C -2.239 174.163 176.300 0.169 0.000 1.035 72 R CA -0.880 55.273 56.100 0.088 0.000 0.911 72 R CB 1.215 31.521 30.300 0.010 0.000 1.243 72 R HN 0.614 nan 8.270 nan 0.000 0.460 73 D N -0.095 120.333 120.400 0.048 0.000 2.330 73 D HA 0.235 4.873 4.640 -0.002 0.000 0.249 73 D C -0.049 176.251 176.300 -0.001 0.000 1.306 73 D CA -0.416 53.646 54.000 0.105 0.000 0.956 73 D CB 1.796 42.746 40.800 0.249 0.000 1.261 73 D HN 0.562 nan 8.370 nan 0.000 0.544 74 T N 0.422 114.963 114.554 -0.023 0.000 2.737 74 T HA -0.171 4.178 4.350 -0.002 0.000 0.269 74 T C 1.810 176.480 174.700 -0.051 0.000 1.040 74 T CA 1.685 63.747 62.100 -0.063 0.000 1.142 74 T CB -0.005 68.830 68.868 -0.056 0.000 0.861 74 T HN 0.340 nan 8.240 nan 0.000 0.456 75 S N 1.305 116.995 115.700 -0.017 0.000 2.353 75 S HA -0.094 4.375 4.470 -0.002 0.000 0.222 75 S C 1.930 176.523 174.600 -0.012 0.000 1.035 75 S CA 1.177 59.371 58.200 -0.011 0.000 1.025 75 S CB -0.181 63.024 63.200 0.009 0.000 0.902 75 S HN 0.558 nan 8.310 nan 0.000 0.440 76 K N 0.925 121.327 120.400 0.004 0.000 2.393 76 K HA 0.174 4.493 4.320 -0.002 0.000 0.193 76 K C 0.068 176.650 176.600 -0.030 0.000 1.026 76 K CA -0.099 56.191 56.287 0.006 0.000 1.064 76 K CB -0.042 32.489 32.500 0.051 0.000 0.833 76 K HN 0.326 nan 8.250 nan 0.000 0.521 77 N N 2.405 121.063 118.700 -0.069 0.000 2.663 77 N HA -0.178 4.561 4.740 -0.002 0.000 0.263 77 N C -1.550 173.876 175.510 -0.141 0.000 1.109 77 N CA 0.468 53.441 53.050 -0.129 0.000 0.701 77 N CB -0.564 37.851 38.487 -0.120 0.000 0.879 77 N HN 0.447 nan 8.380 nan 0.000 0.550 78 Q N 0.503 120.197 119.800 -0.177 0.000 2.438 78 Q HA 0.472 4.811 4.340 -0.002 0.000 0.272 78 Q C -1.061 174.658 176.000 -0.468 0.000 0.994 78 Q CA -1.027 54.635 55.803 -0.235 0.000 0.887 78 Q CB 0.895 29.510 28.738 -0.205 0.000 1.432 78 Q HN 0.238 nan 8.270 nan 0.000 0.392 79 F N -0.140 119.436 119.950 -0.625 0.000 2.523 79 F HA 0.906 5.432 4.527 -0.002 0.000 0.329 79 F C -1.212 174.321 175.800 -0.446 0.000 1.061 79 F CA -1.154 56.489 58.000 -0.594 0.000 0.967 79 F CB 1.168 40.061 39.000 -0.179 0.000 1.218 79 F HN 0.428 nan 8.300 nan 0.000 0.480 80 F N 1.639 121.824 119.950 0.391 0.000 2.577 80 F HA 0.660 5.186 4.527 -0.002 0.000 0.318 80 F C -0.952 174.982 175.800 0.223 0.000 1.065 80 F CA -1.291 56.874 58.000 0.275 0.000 0.929 80 F CB 1.803 40.863 39.000 0.100 0.000 1.237 80 F HN 0.504 nan 8.300 nan 0.000 0.468 81 L N 2.398 123.573 121.223 -0.080 0.000 2.329 81 L HA 0.594 4.932 4.340 -0.002 0.000 0.279 81 L C -0.956 175.720 176.870 -0.323 0.000 1.014 81 L CA -0.730 53.799 54.840 -0.520 0.000 0.814 81 L CB 1.610 42.767 42.059 -1.504 0.000 1.257 81 L HN 0.696 nan 8.230 nan 0.000 0.424 82 K N 5.133 125.392 120.400 -0.235 0.000 2.664 82 K HA 0.385 4.704 4.320 -0.002 0.000 0.234 82 K C -1.815 174.662 176.600 -0.204 0.000 0.980 82 K CA -0.633 55.535 56.287 -0.199 0.000 0.996 82 K CB 0.964 33.392 32.500 -0.119 0.000 1.190 82 K HN 0.579 nan 8.250 nan 0.000 0.479 83 L N 4.591 125.676 121.223 -0.230 0.000 2.268 83 L HA 0.367 4.706 4.340 -0.002 0.000 0.289 83 L C -0.655 176.130 176.870 -0.140 0.000 1.064 83 L CA -0.157 54.574 54.840 -0.182 0.000 0.824 83 L CB 0.398 42.351 42.059 -0.176 0.000 1.202 83 L HN 0.527 nan 8.230 nan 0.000 0.433 84 N N 2.093 120.724 118.700 -0.116 0.000 2.444 84 N HA 0.123 4.862 4.740 -0.002 0.000 0.255 84 N C 0.292 175.762 175.510 -0.068 0.000 1.255 84 N CA 0.640 53.637 53.050 -0.089 0.000 0.933 84 N CB 0.747 39.187 38.487 -0.078 0.000 1.143 84 N HN 0.651 nan 8.380 nan 0.000 0.453 85 S N -2.080 113.586 115.700 -0.056 0.000 3.292 85 S HA -0.153 4.315 4.470 -0.002 0.000 0.360 85 S C 0.325 174.905 174.600 -0.034 0.000 0.930 85 S CA 0.322 58.497 58.200 -0.041 0.000 1.317 85 S CB -2.513 60.667 63.200 -0.033 0.000 0.920 85 S HN 0.528 nan 8.310 nan 0.000 0.540 86 V N -0.656 119.235 119.914 -0.038 0.000 3.237 86 V HA 0.790 4.909 4.120 -0.002 0.000 0.305 86 V C 0.719 176.809 176.094 -0.007 0.000 1.096 86 V CA 0.252 62.538 62.300 -0.023 0.000 1.130 86 V CB 0.932 32.733 31.823 -0.037 0.000 1.048 86 V HN 0.816 nan 8.190 nan 0.000 0.484 87 T N 1.144 115.705 114.554 0.012 0.000 2.812 87 T HA 0.410 4.759 4.350 -0.002 0.000 0.294 87 T C 1.109 175.828 174.700 0.031 0.000 1.159 87 T CA 0.186 62.294 62.100 0.015 0.000 1.008 87 T CB 1.491 70.366 68.868 0.011 0.000 1.289 87 T HN 1.053 nan 8.240 nan 0.000 0.514 88 T N -1.341 113.227 114.554 0.024 0.000 2.977 88 T HA -0.094 4.255 4.350 -0.002 0.000 0.271 88 T C 1.422 176.150 174.700 0.048 0.000 1.105 88 T CA 1.347 63.466 62.100 0.033 0.000 1.116 88 T CB -0.220 68.659 68.868 0.019 0.000 0.878 88 T HN 0.506 nan 8.240 nan 0.000 0.509 89 E N 1.756 121.979 120.200 0.038 0.000 2.051 89 E HA -0.089 4.260 4.350 -0.002 0.000 0.192 89 E C 1.358 178.055 176.600 0.161 0.000 0.991 89 E CA 1.188 57.606 56.400 0.031 0.000 0.799 89 E CB -0.276 29.429 29.700 0.009 0.000 0.748 89 E HN 0.510 nan 8.360 nan 0.000 0.449 90 D N 0.285 120.797 120.400 0.186 0.000 2.355 90 D HA -0.036 4.603 4.640 -0.002 0.000 0.253 90 D C -0.431 176.050 176.300 0.301 0.000 1.187 90 D CA 0.491 54.661 54.000 0.284 0.000 0.900 90 D CB -0.295 40.612 40.800 0.178 0.000 0.915 90 D HN 0.003 nan 8.370 nan 0.000 0.516 91 T N 1.135 115.851 114.554 0.269 0.000 2.739 91 T HA 0.560 4.909 4.350 -0.002 0.000 0.298 91 T C 0.142 174.997 174.700 0.258 0.000 0.929 91 T CA -0.321 61.910 62.100 0.218 0.000 1.014 91 T CB 0.923 69.877 68.868 0.143 0.000 0.914 91 T HN 0.154 nan 8.240 nan 0.000 0.509 92 A N 2.756 125.696 122.820 0.199 0.000 2.566 92 A HA 0.758 5.077 4.320 -0.002 0.000 0.290 92 A C -0.009 177.583 177.584 0.014 0.000 1.071 92 A CA -1.106 50.924 52.037 -0.012 0.000 0.658 92 A CB 0.782 19.489 19.000 -0.487 0.000 1.285 92 A HN 0.643 nan 8.150 nan 0.000 0.427 93 T N -0.565 113.919 114.554 -0.117 0.000 2.743 93 T HA 0.623 4.972 4.350 -0.002 0.000 0.293 93 T C -0.830 173.721 174.700 -0.248 0.000 0.945 93 T CA 0.012 62.041 62.100 -0.118 0.000 1.030 93 T CB -0.121 68.630 68.868 -0.195 0.000 0.912 93 T HN 0.380 nan 8.240 nan 0.000 0.483 94 Y N 2.444 122.616 120.300 -0.214 0.000 2.334 94 Y HA 0.529 5.078 4.550 -0.002 0.000 0.328 94 Y C -0.301 175.604 175.900 0.007 0.000 1.130 94 Y CA -1.168 56.903 58.100 -0.049 0.000 1.163 94 Y CB 1.034 39.481 38.460 -0.022 0.000 1.207 94 Y HN 0.636 nan 8.280 nan 0.000 0.471 95 Y N 1.242 121.830 120.300 0.480 0.000 2.425 95 Y HA 0.511 5.060 4.550 -0.002 0.000 0.344 95 Y C -0.229 175.891 175.900 0.367 0.000 0.969 95 Y CA -1.478 56.895 58.100 0.454 0.000 1.052 95 Y CB 1.517 40.285 38.460 0.513 0.000 1.215 95 Y HN 0.735 nan 8.280 nan 0.000 0.451 96 c N 1.185 119.881 118.600 0.160 0.000 2.355 96 c HA 1.028 5.597 4.570 -0.002 0.000 0.332 96 c C -0.115 173.911 174.090 -0.106 0.000 1.255 96 c CA -0.637 55.420 56.329 -0.453 0.000 1.792 96 c CB -0.020 41.676 42.510 -1.357 0.000 2.300 96 c HN 1.033 nan 8.230 nan 0.000 0.515 97 A N 3.427 126.148 122.820 -0.164 0.000 2.594 97 A HA 0.828 5.147 4.320 -0.002 0.000 0.295 97 A C -0.824 176.572 177.584 -0.314 0.000 1.071 97 A CA -0.671 51.141 52.037 -0.374 0.000 0.685 97 A CB 1.207 19.473 19.000 -1.224 0.000 1.285 97 A HN 1.070 nan 8.150 nan 0.000 0.405 98 R N 0.828 121.100 120.500 -0.381 0.000 2.349 98 R HA 0.610 4.948 4.340 -0.002 0.000 0.299 98 R C -0.400 175.590 176.300 -0.516 0.000 1.027 98 R CA 0.349 56.071 56.100 -0.631 0.000 0.958 98 R CB 0.939 30.777 30.300 -0.769 0.000 1.047 98 R HN 0.959 nan 8.270 nan 0.000 0.468 99 S N 2.299 117.720 115.700 -0.466 0.000 2.502 99 S HA 0.352 4.821 4.470 -0.002 0.000 0.304 99 S C -0.703 173.752 174.600 -0.241 0.000 1.097 99 S CA -1.007 57.030 58.200 -0.272 0.000 1.045 99 S CB 1.958 65.093 63.200 -0.108 0.000 1.019 99 S HN 0.689 nan 8.310 nan 0.000 0.481 100 E N 1.247 121.230 120.200 -0.362 0.000 2.322 100 E HA 0.463 4.812 4.350 -0.002 0.000 0.257 100 E C -1.383 175.113 176.600 -0.173 0.000 1.155 100 E CA -0.769 55.252 56.400 -0.632 0.000 0.936 100 E CB 0.672 29.841 29.700 -0.885 0.000 1.130 100 E HN 0.716 nan 8.360 nan 0.000 0.465 101 Y N 0.536 120.603 120.300 -0.389 0.000 2.313 101 Y HA 0.294 4.843 4.550 -0.002 0.000 0.320 101 Y C -2.087 173.570 175.900 -0.405 0.000 1.171 101 Y CA -0.731 57.147 58.100 -0.369 0.000 1.093 101 Y CB 0.826 39.105 38.460 -0.301 0.000 1.224 101 Y HN 0.431 nan 8.280 nan 0.000 0.421 102 Y N 3.643 123.392 120.300 -0.917 0.000 2.364 102 Y HA 0.231 4.780 4.550 -0.001 0.000 0.340 102 Y C 1.338 176.656 175.900 -0.969 0.000 0.975 102 Y CA -0.246 57.431 58.100 -0.705 0.000 1.089 102 Y CB 2.345 40.587 38.460 -0.363 0.000 1.192 102 Y HN 0.700 nan 8.280 nan 0.000 0.454 103 S N -0.097 115.278 115.700 -0.542 0.000 2.441 103 S HA -0.159 4.309 4.470 -0.002 0.000 0.242 103 S C 1.288 175.790 174.600 -0.163 0.000 1.018 103 S CA 1.779 59.789 58.200 -0.317 0.000 0.988 103 S CB -0.539 62.609 63.200 -0.086 0.000 0.778 103 S HN 0.482 nan 8.310 nan 0.000 0.498 104 V N 2.129 121.956 119.914 -0.145 0.000 2.484 104 V HA -0.022 4.097 4.120 -0.002 0.000 0.236 104 V C 2.956 179.002 176.094 -0.080 0.000 1.062 104 V CA 1.681 63.928 62.300 -0.089 0.000 1.081 104 V CB -1.015 30.755 31.823 -0.088 0.000 0.751 104 V HN 0.768 nan 8.190 nan 0.000 0.484 105 T N -1.786 112.712 114.554 -0.093 0.000 3.072 105 T HA 0.302 4.651 4.350 -0.002 0.000 0.266 105 T C 1.171 175.852 174.700 -0.031 0.000 1.127 105 T CA 0.897 62.963 62.100 -0.058 0.000 1.107 105 T CB -0.311 68.520 68.868 -0.061 0.000 0.910 105 T HN 1.129 nan 8.240 nan 0.000 0.513 106 G N 1.042 109.783 108.800 -0.099 0.000 2.598 106 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.244 106 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.244 106 G C -0.580 174.315 174.900 -0.008 0.000 1.302 106 G CA -0.345 44.747 45.100 -0.013 0.000 0.903 106 G HN 0.524 nan 8.290 nan 0.000 0.575 107 Y N 0.428 120.838 120.300 0.184 0.000 2.299 107 Y HA 0.512 5.061 4.550 -0.002 0.000 0.335 107 Y C 1.038 176.927 175.900 -0.019 0.000 1.287 107 Y CA 0.531 58.677 58.100 0.077 0.000 1.424 107 Y CB 1.264 39.703 38.460 -0.034 0.000 1.326 107 Y HN 1.509 nan 8.280 nan 0.000 0.567 108 A N 2.124 125.004 122.820 0.099 0.000 2.534 108 A HA 0.446 4.764 4.320 -0.002 0.000 0.300 108 A C -1.213 176.319 177.584 -0.085 0.000 1.054 108 A CA -0.803 51.237 52.037 0.005 0.000 0.858 108 A CB 0.334 19.325 19.000 -0.014 0.000 1.333 108 A HN 0.721 nan 8.150 nan 0.000 0.391 109 M N 3.385 122.936 119.600 -0.082 0.000 2.193 109 M HA 0.167 4.646 4.480 -0.002 0.000 0.342 109 M C 0.608 176.808 176.300 -0.167 0.000 1.413 109 M CA -0.193 54.964 55.300 -0.239 0.000 1.191 109 M CB 0.466 32.817 32.600 -0.414 0.000 1.633 109 M HN 0.828 nan 8.290 nan 0.000 0.458 110 D N 2.236 122.463 120.400 -0.287 0.000 2.355 110 D HA -0.066 4.572 4.640 -0.002 0.000 0.206 110 D C -0.275 175.769 176.300 -0.427 0.000 1.010 110 D CA 0.748 54.543 54.000 -0.341 0.000 0.875 110 D CB 0.202 40.700 40.800 -0.503 0.000 0.966 110 D HN 0.436 nan 8.370 nan 0.000 0.512 111 Y N -0.395 119.794 120.300 -0.184 0.000 2.326 111 Y HA 0.378 4.927 4.550 -0.002 0.000 0.331 111 Y C -0.790 175.025 175.900 -0.142 0.000 0.962 111 Y CA -1.301 56.756 58.100 -0.072 0.000 1.167 111 Y CB 1.203 39.617 38.460 -0.077 0.000 1.148 111 Y HN -0.227 nan 8.280 nan 0.000 0.463 112 W N 1.672 123.064 121.300 0.152 0.000 2.570 112 W HA 0.662 5.321 4.660 -0.002 0.000 0.337 112 W C 0.474 177.084 176.519 0.152 0.000 1.067 112 W CA -0.798 56.611 57.345 0.107 0.000 1.229 112 W CB 1.457 30.919 29.460 0.003 0.000 1.355 112 W HN 0.621 nan 8.180 nan 0.000 0.555 113 G N 0.607 109.663 108.800 0.427 0.000 2.599 113 G HA2 0.183 4.142 3.960 -0.002 0.000 0.264 113 G HA3 0.183 4.142 3.960 -0.002 0.000 0.264 113 G C 0.674 175.817 174.900 0.405 0.000 1.200 113 G CA -0.443 44.857 45.100 0.333 0.000 0.896 113 G HN 0.677 nan 8.290 nan 0.000 0.536 114 Q N -0.308 119.660 119.800 0.280 0.000 2.124 114 Q HA 0.189 4.528 4.340 -0.002 0.000 0.202 114 Q C 1.072 177.236 176.000 0.274 0.000 0.977 114 Q CA 0.804 56.752 55.803 0.243 0.000 0.850 114 Q CB -0.208 28.619 28.738 0.149 0.000 0.901 114 Q HN 1.562 nan 8.270 nan 0.000 0.429 115 G N 0.624 109.545 108.800 0.201 0.000 3.434 115 G HA2 -0.133 3.826 3.960 -0.002 0.000 0.686 115 G HA3 -0.133 3.826 3.960 -0.002 0.000 0.686 115 G C -0.805 174.030 174.900 -0.107 0.000 1.099 115 G CA -0.152 44.847 45.100 -0.169 0.000 0.931 115 G HN 0.250 nan 8.290 nan 0.000 0.520 116 T N 1.763 116.270 114.554 -0.077 0.000 2.756 116 T HA 0.643 4.992 4.350 -0.002 0.000 0.290 116 T C 0.721 175.410 174.700 -0.018 0.000 0.985 116 T CA 0.243 62.334 62.100 -0.014 0.000 0.955 116 T CB 0.505 69.394 68.868 0.034 0.000 0.930 116 T HN 0.769 nan 8.240 nan 0.000 0.451 117 T N 5.267 119.807 114.554 -0.024 0.000 2.737 117 T HA 0.426 4.775 4.350 -0.002 0.000 0.296 117 T C 0.287 174.996 174.700 0.015 0.000 0.922 117 T CA -0.480 61.621 62.100 0.002 0.000 1.079 117 T CB 0.216 69.082 68.868 -0.004 0.000 0.892 117 T HN 0.709 nan 8.240 nan 0.000 0.514 118 V N 2.026 121.973 119.914 0.055 0.000 2.513 118 V HA 0.846 4.965 4.120 -0.002 0.000 0.299 118 V C -0.264 175.855 176.094 0.042 0.000 1.035 118 V CA -0.544 61.761 62.300 0.009 0.000 0.889 118 V CB 2.014 33.783 31.823 -0.090 0.000 0.988 118 V HN 0.740 nan 8.190 nan 0.000 0.440 119 T N 4.277 118.838 114.554 0.011 0.000 2.812 119 T HA 0.492 4.841 4.350 -0.002 0.000 0.282 119 T C -0.328 174.376 174.700 0.007 0.000 0.990 119 T CA -0.350 61.764 62.100 0.024 0.000 0.960 119 T CB 1.537 70.416 68.868 0.019 0.000 0.948 119 T HN 0.711 nan 8.240 nan 0.000 0.438 120 V N 3.488 123.416 119.914 0.023 0.000 2.267 120 V HA 0.397 4.516 4.120 -0.002 0.000 0.254 120 V C 0.485 176.586 176.094 0.012 0.000 1.144 120 V CA -0.226 62.080 62.300 0.009 0.000 0.992 120 V CB 0.145 31.980 31.823 0.020 0.000 1.199 120 V HN 0.893 nan 8.190 nan 0.000 0.493 121 S N 2.415 118.118 115.700 0.005 0.000 2.568 121 S HA 0.395 4.864 4.470 -0.002 0.000 0.302 121 S C 1.104 175.712 174.600 0.012 0.000 1.082 121 S CA -0.220 57.988 58.200 0.012 0.000 1.009 121 S CB 2.109 65.318 63.200 0.015 0.000 1.069 121 S HN 0.556 nan 8.310 nan 0.000 0.500 122 S N 2.236 117.950 115.700 0.022 0.000 2.603 122 S HA 0.341 4.810 4.470 -0.002 0.000 0.220 122 S C 0.849 175.482 174.600 0.053 0.000 0.967 122 S CA 0.280 58.498 58.200 0.030 0.000 0.920 122 S CB -0.736 62.481 63.200 0.028 0.000 0.773 122 S HN 0.890 nan 8.310 nan 0.000 0.529 123 A N 0.657 123.511 122.820 0.057 0.000 2.475 123 A HA 0.320 4.638 4.320 -0.002 0.000 0.239 123 A C -0.336 177.331 177.584 0.138 0.000 1.087 123 A CA -0.119 51.975 52.037 0.096 0.000 0.779 123 A CB -0.052 18.994 19.000 0.077 0.000 1.036 123 A HN 0.705 nan 8.150 nan 0.000 0.506 124 W N 0.437 121.730 121.300 -0.012 0.000 2.496 124 W HA 0.640 5.299 4.660 -0.002 0.000 0.327 124 W C 0.215 176.729 176.519 -0.010 0.000 1.086 124 W CA -0.465 56.869 57.345 -0.019 0.000 1.222 124 W CB 0.845 30.288 29.460 -0.029 0.000 1.304 124 W HN 0.713 nan 8.180 nan 0.000 0.547 125 R N 3.602 123.651 120.500 -0.752 0.000 2.604 125 R HA 0.145 4.484 4.340 -0.002 0.000 0.281 125 R C -1.066 174.575 176.300 -1.097 0.000 1.020 125 R CA -0.895 54.810 56.100 -0.658 0.000 0.899 125 R CB 1.081 31.195 30.300 -0.311 0.000 1.205 125 R HN 0.501 nan 8.270 nan 0.000 0.450 126 H N 5.011 123.576 119.070 -0.842 0.000 3.082 126 H HA 0.149 4.704 4.556 -0.002 0.000 0.275 126 H C -1.608 173.511 175.328 -0.349 0.000 1.032 126 H CA -1.182 54.505 56.048 -0.601 0.000 1.477 126 H CB 0.558 30.197 29.762 -0.204 0.000 1.520 126 H HN 0.491 nan 8.280 nan 0.000 0.521 127 P HA 0.000 nan 4.420 nan 0.000 0.216 127 P CA 0.000 63.077 63.100 -0.038 0.000 0.800 127 P CB 0.000 31.653 31.700 -0.079 0.000 0.726