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 3jrm_1_H DATA FIRST_RESID 1 DATA SEQUENCE TTTVGITLKD AVIMATERRV TMENFIMHKN GKKLFQIDTY TGMTIAGLVG DATA SEQUENCE DAQVLVRYMK AELELYRLQR RVNMPIEAVA TLLSNMLNQV KYMPYMVQLL DATA SEQUENCE VGGIDTAPHV FSIDAAGGSV EDIYASTGSG SPFVYGVLES QYSEKMTVDE DATA SEQUENCE GVDLVIRAIS AAKQRDSASG GMIDVAVITR KDGYVQLPTD QIESRIRKLG DATA SEQUENCE LIL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.745 174.700 0.075 0.000 1.109 1 T CA 0.000 62.139 62.100 0.064 0.000 1.349 1 T CB 0.000 68.905 68.868 0.061 0.000 0.612 2 T N 2.463 117.055 114.554 0.063 0.000 2.881 2 T HA 0.736 5.085 4.350 -0.000 0.000 0.291 2 T C -0.214 174.512 174.700 0.043 0.000 0.990 2 T CA -0.786 61.353 62.100 0.064 0.000 0.976 2 T CB 1.519 70.427 68.868 0.067 0.000 0.970 2 T HN 0.863 nan 8.240 nan 0.000 0.438 3 T N -0.195 114.384 114.554 0.042 0.000 2.907 3 T HA 0.858 5.208 4.350 -0.000 0.000 0.292 3 T C -0.916 173.789 174.700 0.008 0.000 1.043 3 T CA -0.871 61.246 62.100 0.030 0.000 1.003 3 T CB 1.959 70.856 68.868 0.048 0.000 1.084 3 T HN 0.532 nan 8.240 nan 0.000 0.483 4 V N 0.642 120.552 119.914 -0.006 0.000 2.971 4 V HA 0.904 5.024 4.120 -0.000 0.000 0.309 4 V C -0.486 175.601 176.094 -0.011 0.000 1.130 4 V CA -0.009 62.269 62.300 -0.038 0.000 0.964 4 V CB 1.943 33.719 31.823 -0.079 0.000 1.029 4 V HN 1.503 nan 8.190 nan 0.000 0.427 5 G N 5.808 114.605 108.800 -0.005 0.000 2.707 5 G HA2 0.714 4.674 3.960 -0.000 0.000 0.299 5 G HA3 0.714 4.674 3.960 -0.000 0.000 0.299 5 G C -1.193 173.723 174.900 0.027 0.000 1.442 5 G CA -0.401 44.713 45.100 0.024 0.000 1.009 5 G HN 1.355 nan 8.290 nan 0.000 0.515 6 I N -0.223 120.371 120.570 0.040 0.000 2.892 6 I HA 0.922 5.092 4.170 -0.000 0.000 0.306 6 I C -0.140 176.036 176.117 0.098 0.000 1.078 6 I CA -0.990 60.356 61.300 0.077 0.000 1.032 6 I CB 2.825 40.893 38.000 0.113 0.000 1.229 6 I HN 0.485 nan 8.210 nan 0.000 0.435 7 T N 2.650 117.285 114.554 0.136 0.000 2.856 7 T HA 0.776 5.126 4.350 -0.000 0.000 0.283 7 T C -0.522 174.281 174.700 0.172 0.000 1.008 7 T CA -0.645 61.520 62.100 0.109 0.000 0.997 7 T CB 1.725 70.620 68.868 0.046 0.000 0.992 7 T HN 0.663 nan 8.240 nan 0.000 0.454 8 L N 1.177 122.452 121.223 0.086 0.000 2.171 8 L HA 0.563 4.903 4.340 -0.000 0.000 0.253 8 L C 1.723 178.601 176.870 0.013 0.000 1.054 8 L CA -1.387 53.484 54.840 0.050 0.000 0.927 8 L CB 1.209 43.279 42.059 0.019 0.000 1.513 8 L HN 0.626 nan 8.230 nan 0.000 0.471 9 K N -0.013 120.384 120.400 -0.006 0.000 2.057 9 K HA -0.100 4.220 4.320 -0.000 0.000 0.207 9 K C -0.147 176.438 176.600 -0.026 0.000 1.049 9 K CA 1.446 57.723 56.287 -0.017 0.000 0.931 9 K CB 0.082 32.570 32.500 -0.020 0.000 0.714 9 K HN 0.477 nan 8.250 nan 0.000 0.440 10 D N -1.056 119.331 120.400 -0.021 0.000 2.740 10 D HA 0.258 4.898 4.640 -0.000 0.000 0.301 10 D C -1.008 175.285 176.300 -0.013 0.000 1.408 10 D CA 0.085 54.071 54.000 -0.024 0.000 0.808 10 D CB 1.216 42.003 40.800 -0.021 0.000 1.128 10 D HN 0.111 nan 8.370 nan 0.000 0.465 11 A N -0.170 122.647 122.820 -0.006 0.000 2.606 11 A HA 0.709 5.029 4.320 -0.000 0.000 0.293 11 A C -1.273 176.322 177.584 0.019 0.000 1.082 11 A CA -0.559 51.483 52.037 0.008 0.000 0.685 11 A CB 1.856 20.858 19.000 0.004 0.000 1.284 11 A HN -0.068 nan 8.150 nan 0.000 0.408 12 V N 1.338 121.269 119.914 0.028 0.000 2.638 12 V HA 0.525 4.645 4.120 -0.000 0.000 0.306 12 V C -0.860 175.243 176.094 0.015 0.000 1.052 12 V CA -0.182 62.141 62.300 0.038 0.000 0.885 12 V CB 1.547 33.410 31.823 0.067 0.000 0.999 12 V HN 0.705 nan 8.190 nan 0.000 0.424 13 I N 5.239 125.818 120.570 0.016 0.000 2.433 13 I HA 0.594 4.764 4.170 -0.000 0.000 0.292 13 I C -0.255 175.860 176.117 -0.003 0.000 1.001 13 I CA -0.228 61.064 61.300 -0.012 0.000 1.119 13 I CB 1.794 39.789 38.000 -0.009 0.000 1.289 13 I HN 0.418 nan 8.210 nan 0.000 0.438 14 M N 5.379 124.965 119.600 -0.024 0.000 2.393 14 M HA 0.810 5.289 4.480 -0.000 0.000 0.299 14 M C -0.923 175.366 176.300 -0.019 0.000 1.103 14 M CA -0.522 54.779 55.300 0.000 0.000 0.910 14 M CB 2.469 35.092 32.600 0.039 0.000 1.659 14 M HN 0.679 nan 8.290 nan 0.000 0.445 15 A N 1.448 124.262 122.820 -0.010 0.000 2.587 15 A HA 0.986 5.306 4.320 -0.000 0.000 0.293 15 A C -0.669 176.910 177.584 -0.008 0.000 1.087 15 A CA -0.578 51.447 52.037 -0.019 0.000 0.692 15 A CB 1.967 20.950 19.000 -0.028 0.000 1.291 15 A HN 0.828 nan 8.150 nan 0.000 0.407 16 T N -1.503 113.043 114.554 -0.014 0.000 2.787 16 T HA 0.762 5.112 4.350 -0.000 0.000 0.297 16 T C -0.521 174.173 174.700 -0.011 0.000 1.221 16 T CA -0.322 61.774 62.100 -0.006 0.000 1.006 16 T CB 1.552 70.416 68.868 -0.007 0.000 1.328 16 T HN 1.025 nan 8.240 nan 0.000 0.509 17 E N 0.329 120.529 120.200 -0.001 0.000 2.469 17 E HA 0.650 5.000 4.350 -0.000 0.000 0.246 17 E C 0.183 176.782 176.600 -0.002 0.000 0.969 17 E CA -1.115 55.284 56.400 -0.003 0.000 0.881 17 E CB 0.830 30.533 29.700 0.004 0.000 1.320 17 E HN 0.564 nan 8.360 nan 0.000 0.421 18 R N -0.573 119.928 120.500 0.002 0.000 2.572 18 R HA 0.256 4.596 4.340 -0.000 0.000 0.370 18 R C -0.067 176.247 176.300 0.024 0.000 1.005 18 R CA -0.360 55.741 56.100 0.003 0.000 1.146 18 R CB 0.562 30.858 30.300 -0.007 0.000 1.390 18 R HN 0.422 nan 8.270 nan 0.000 0.553 19 R N 1.350 121.868 120.500 0.030 0.000 2.390 19 R HA 0.294 4.634 4.340 -0.000 0.000 0.291 19 R C -0.784 175.547 176.300 0.051 0.000 1.070 19 R CA -0.052 56.073 56.100 0.042 0.000 1.014 19 R CB 0.970 31.291 30.300 0.036 0.000 1.007 19 R HN -0.202 nan 8.270 nan 0.000 0.466 20 V N 4.223 124.177 119.914 0.067 0.000 2.443 20 V HA 0.316 4.436 4.120 -0.000 0.000 0.293 20 V C -0.314 175.799 176.094 0.031 0.000 1.021 20 V CA -0.759 61.583 62.300 0.071 0.000 0.848 20 V CB 1.607 33.509 31.823 0.132 0.000 0.998 20 V HN 1.008 nan 8.190 nan 0.000 0.424 21 T N 2.094 116.659 114.554 0.019 0.000 2.885 21 T HA 0.680 5.030 4.350 -0.000 0.000 0.285 21 T C -0.353 174.336 174.700 -0.018 0.000 1.019 21 T CA -0.675 61.423 62.100 -0.003 0.000 1.010 21 T CB 2.096 70.988 68.868 0.039 0.000 1.022 21 T HN 0.548 nan 8.240 nan 0.000 0.466 22 M N 2.898 122.467 119.600 -0.052 0.000 2.131 22 M HA 0.346 4.825 4.480 -0.000 0.000 0.345 22 M C -0.115 176.226 176.300 0.068 0.000 1.060 22 M CA 0.162 55.453 55.300 -0.014 0.000 1.011 22 M CB -0.469 32.085 32.600 -0.078 0.000 1.328 22 M HN 1.111 nan 8.290 nan 0.000 0.396 23 E N 2.280 122.518 120.200 0.064 0.000 2.973 23 E HA -0.351 3.999 4.350 -0.000 0.000 0.318 23 E C 0.263 176.918 176.600 0.091 0.000 1.406 23 E CA 2.618 59.064 56.400 0.077 0.000 1.522 23 E CB -0.668 29.084 29.700 0.086 0.000 1.856 23 E HN 0.991 nan 8.360 nan 0.000 0.541 24 N N 0.136 118.900 118.700 0.106 0.000 2.467 24 N HA 0.004 4.744 4.740 -0.000 0.000 0.184 24 N C 0.325 175.935 175.510 0.166 0.000 1.106 24 N CA 0.359 53.470 53.050 0.102 0.000 0.892 24 N CB 0.069 38.595 38.487 0.065 0.000 0.969 24 N HN 0.131 nan 8.380 nan 0.000 0.454 25 F N 2.556 122.504 119.950 -0.003 0.000 2.404 25 F HA 0.378 4.905 4.527 -0.000 0.000 0.359 25 F C -0.242 175.544 175.800 -0.023 0.000 1.134 25 F CA -2.417 55.573 58.000 -0.015 0.000 1.160 25 F CB -0.184 38.805 39.000 -0.018 0.000 1.186 25 F HN -0.060 nan 8.300 nan 0.000 0.526 26 I N 8.385 129.172 120.570 0.362 0.000 2.453 26 I HA -0.064 4.105 4.170 -0.000 0.000 0.300 26 I C 1.507 177.604 176.117 -0.033 0.000 1.159 26 I CA 0.280 61.650 61.300 0.116 0.000 1.379 26 I CB 0.302 38.364 38.000 0.103 0.000 1.460 26 I HN 0.663 nan 8.210 nan 0.000 0.601 27 M N 4.228 123.622 119.600 -0.343 0.000 2.287 27 M HA 0.034 4.514 4.480 -0.000 0.000 0.266 27 M C 0.242 176.092 176.300 -0.750 0.000 1.079 27 M CA 1.153 56.039 55.300 -0.690 0.000 1.146 27 M CB 0.141 32.218 32.600 -0.870 0.000 1.374 27 M HN 0.514 nan 8.290 nan 0.000 0.435 28 H N -0.208 118.816 119.070 -0.077 0.000 2.759 28 H HA 0.268 4.824 4.556 -0.000 0.000 0.354 28 H C -0.225 175.094 175.328 -0.014 0.000 1.074 28 H CA -0.349 55.677 56.048 -0.036 0.000 1.226 28 H CB 1.287 31.026 29.762 -0.038 0.000 1.648 28 H HN 0.050 nan 8.280 nan 0.000 0.529 29 K N 0.947 121.407 120.400 0.100 0.000 2.361 29 K HA 0.099 4.419 4.320 -0.000 0.000 0.196 29 K C 0.101 176.731 176.600 0.051 0.000 1.039 29 K CA 0.410 56.734 56.287 0.061 0.000 1.001 29 K CB 0.597 33.122 32.500 0.041 0.000 0.795 29 K HN 0.301 nan 8.250 nan 0.000 0.495 30 N N 1.355 120.091 118.700 0.060 0.000 2.723 30 N HA 0.121 4.861 4.740 -0.000 0.000 0.290 30 N C -0.520 174.991 175.510 0.002 0.000 1.882 30 N CA -0.099 52.964 53.050 0.022 0.000 0.851 30 N CB 1.525 40.019 38.487 0.012 0.000 1.234 30 N HN 0.102 nan 8.380 nan 0.000 0.491 31 G N 0.226 109.029 108.800 0.005 0.000 2.562 31 G HA2 0.272 4.232 3.960 -0.000 0.000 0.275 31 G HA3 0.272 4.232 3.960 -0.000 0.000 0.275 31 G C -0.245 174.632 174.900 -0.039 0.000 1.196 31 G CA -0.260 44.826 45.100 -0.022 0.000 0.908 31 G HN 0.120 nan 8.290 nan 0.000 0.524 32 K N -0.184 120.187 120.400 -0.048 0.000 2.244 32 K HA 0.377 4.697 4.320 -0.000 0.000 0.260 32 K C -0.002 176.505 176.600 -0.155 0.000 0.951 32 K CA -0.587 55.597 56.287 -0.172 0.000 0.826 32 K CB 1.102 33.437 32.500 -0.275 0.000 1.108 32 K HN 0.449 nan 8.250 nan 0.000 0.433 33 K N 2.923 123.198 120.400 -0.209 0.000 2.477 33 K HA 0.136 4.456 4.320 -0.000 0.000 0.208 33 K C -0.520 176.043 176.600 -0.061 0.000 1.117 33 K CA -0.309 55.966 56.287 -0.020 0.000 1.039 33 K CB 0.644 33.162 32.500 0.030 0.000 0.937 33 K HN 0.256 nan 8.250 nan 0.000 0.570 34 L N 0.890 121.896 121.223 -0.362 0.000 2.356 34 L HA 0.544 4.884 4.340 -0.000 0.000 0.277 34 L C -1.631 174.977 176.870 -0.437 0.000 0.996 34 L CA -0.505 54.225 54.840 -0.183 0.000 0.822 34 L CB 0.810 42.825 42.059 -0.072 0.000 1.256 34 L HN -0.119 nan 8.230 nan 0.000 0.413 35 F N 2.525 122.514 119.950 0.066 0.000 2.578 35 F HA 0.463 4.990 4.527 -0.000 0.000 0.311 35 F C -0.103 175.617 175.800 -0.132 0.000 1.094 35 F CA -0.590 57.400 58.000 -0.018 0.000 0.923 35 F CB 1.926 40.897 39.000 -0.047 0.000 1.230 35 F HN 0.458 nan 8.300 nan 0.000 0.450 36 Q N 3.481 123.125 119.800 -0.259 0.000 2.286 36 Q HA 0.402 4.742 4.340 -0.000 0.000 0.257 36 Q C 0.324 176.178 176.000 -0.243 0.000 0.941 36 Q CA -0.058 55.327 55.803 -0.696 0.000 0.912 36 Q CB 0.921 28.961 28.738 -1.164 0.000 1.192 36 Q HN 0.868 nan 8.270 nan 0.000 0.410 37 I N -0.665 119.803 120.570 -0.169 0.000 4.240 37 I HA 0.538 4.708 4.170 -0.000 0.000 0.331 37 I C -0.294 175.775 176.117 -0.080 0.000 1.381 37 I CA -0.319 60.927 61.300 -0.090 0.000 1.136 37 I CB 0.814 38.783 38.000 -0.050 0.000 1.137 37 I HN 0.381 nan 8.210 nan 0.000 0.411 38 D N -0.119 120.223 120.400 -0.096 0.000 2.779 38 D HA 0.251 4.891 4.640 -0.000 0.000 0.331 38 D C 0.687 176.922 176.300 -0.109 0.000 1.331 38 D CA 0.065 54.027 54.000 -0.063 0.000 0.866 38 D CB 1.727 42.525 40.800 -0.002 0.000 1.409 38 D HN -0.116 nan 8.370 nan 0.000 0.486 39 T N -0.283 114.190 114.554 -0.135 0.000 2.684 39 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 39 T C 0.879 175.285 174.700 -0.491 0.000 1.036 39 T CA 1.564 63.441 62.100 -0.372 0.000 1.148 39 T CB -0.301 68.254 68.868 -0.522 0.000 0.863 39 T HN 0.387 nan 8.240 nan 0.000 0.436 40 Y N 1.336 121.690 120.300 0.090 0.000 2.736 40 Y HA 0.435 4.985 4.550 -0.000 0.000 0.293 40 Y C 0.167 176.153 175.900 0.143 0.000 1.062 40 Y CA -0.753 57.423 58.100 0.128 0.000 1.247 40 Y CB 0.096 38.616 38.460 0.100 0.000 1.200 40 Y HN -0.006 nan 8.280 nan 0.000 0.552 41 T N -0.131 114.545 114.554 0.202 0.000 2.916 41 T HA 0.726 5.076 4.350 -0.000 0.000 0.298 41 T C 0.125 174.920 174.700 0.158 0.000 1.031 41 T CA -0.841 61.365 62.100 0.178 0.000 0.993 41 T CB 1.918 70.847 68.868 0.101 0.000 1.045 41 T HN 0.389 nan 8.240 nan 0.000 0.454 42 G N 1.429 110.371 108.800 0.237 0.000 2.533 42 G HA2 0.763 4.723 3.960 -0.000 0.000 0.304 42 G HA3 0.763 4.723 3.960 -0.000 0.000 0.304 42 G C -1.510 173.504 174.900 0.191 0.000 1.263 42 G CA -0.736 44.525 45.100 0.268 0.000 0.964 42 G HN 0.698 nan 8.290 nan 0.000 0.479 43 M N 1.504 121.219 119.600 0.192 0.000 2.386 43 M HA 0.516 4.996 4.480 -0.000 0.000 0.293 43 M C -0.330 176.098 176.300 0.213 0.000 1.120 43 M CA -0.641 54.757 55.300 0.162 0.000 0.909 43 M CB 2.443 35.104 32.600 0.100 0.000 1.661 43 M HN 0.720 nan 8.290 nan 0.000 0.452 44 T N 2.724 117.375 114.554 0.162 0.000 2.918 44 T HA 0.803 5.152 4.350 -0.000 0.000 0.286 44 T C -0.458 174.326 174.700 0.140 0.000 1.026 44 T CA -0.805 61.391 62.100 0.159 0.000 1.031 44 T CB 1.202 70.133 68.868 0.105 0.000 1.046 44 T HN 0.665 nan 8.240 nan 0.000 0.479 45 I N -0.235 120.429 120.570 0.156 0.000 2.569 45 I HA 0.927 5.096 4.170 -0.000 0.000 0.296 45 I C -0.510 175.662 176.117 0.092 0.000 1.028 45 I CA -1.461 59.907 61.300 0.112 0.000 1.082 45 I CB 1.771 39.844 38.000 0.122 0.000 1.264 45 I HN 0.968 nan 8.210 nan 0.000 0.429 46 A N 3.624 126.486 122.820 0.069 0.000 2.515 46 A HA 1.034 5.354 4.320 -0.000 0.000 0.296 46 A C 0.058 177.675 177.584 0.054 0.000 1.094 46 A CA -0.166 51.910 52.037 0.064 0.000 0.718 46 A CB 1.162 20.201 19.000 0.065 0.000 1.307 46 A HN 2.018 nan 8.150 nan 0.000 0.408 47 G N -0.918 107.913 108.800 0.052 0.000 2.416 47 G HA2 0.292 4.252 3.960 -0.000 0.000 0.203 47 G HA3 0.292 4.252 3.960 -0.000 0.000 0.203 47 G C -0.612 174.314 174.900 0.042 0.000 1.227 47 G CA -0.191 44.937 45.100 0.047 0.000 1.041 47 G HN 1.954 nan 8.290 nan 0.000 0.546 48 L N 1.056 122.303 121.223 0.040 0.000 2.477 48 L HA 0.436 4.776 4.340 -0.000 0.000 0.272 48 L C 1.900 178.787 176.870 0.029 0.000 1.157 48 L CA 0.612 55.472 54.840 0.033 0.000 0.889 48 L CB 1.189 43.267 42.059 0.032 0.000 1.158 48 L HN 0.705 nan 8.230 nan 0.000 0.473 49 V N 5.386 125.314 119.914 0.023 0.000 2.255 49 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 49 V C 2.195 178.287 176.094 -0.002 0.000 1.051 49 V CA 2.267 64.577 62.300 0.017 0.000 1.018 49 V CB -1.450 30.384 31.823 0.017 0.000 0.641 49 V HN 1.074 nan 8.190 nan 0.000 0.445 50 G N -0.181 108.617 108.800 -0.003 0.000 2.553 50 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.218 50 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.218 50 G C 1.245 176.136 174.900 -0.014 0.000 1.195 50 G CA 1.328 46.419 45.100 -0.015 0.000 0.779 50 G HN 0.509 nan 8.290 nan 0.000 0.577 51 D N 0.920 121.337 120.400 0.027 0.000 2.104 51 D HA -0.073 4.567 4.640 -0.000 0.000 0.194 51 D C 2.850 179.156 176.300 0.010 0.000 0.994 51 D CA 1.451 55.514 54.000 0.105 0.000 0.830 51 D CB -0.662 40.244 40.800 0.176 0.000 0.959 51 D HN 0.315 nan 8.370 nan 0.000 0.452 52 A N 0.709 123.516 122.820 -0.022 0.000 1.883 52 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 52 A C 2.138 179.616 177.584 -0.176 0.000 1.186 52 A CA 1.707 53.695 52.037 -0.082 0.000 0.624 52 A CB -0.668 18.319 19.000 -0.022 0.000 0.822 52 A HN 0.258 nan 8.150 nan 0.000 0.444 53 Q N -0.607 119.101 119.800 -0.154 0.000 2.079 53 Q HA -0.097 4.243 4.340 -0.000 0.000 0.200 53 Q C 2.186 178.019 176.000 -0.279 0.000 0.974 53 Q CA 1.491 57.162 55.803 -0.221 0.000 0.840 53 Q CB -0.375 28.286 28.738 -0.128 0.000 0.898 53 Q HN 0.490 nan 8.270 nan 0.000 0.430 54 V N 1.477 121.232 119.914 -0.265 0.000 2.255 54 V HA -0.295 3.825 4.120 -0.000 0.000 0.247 54 V C 2.256 177.962 176.094 -0.647 0.000 1.051 54 V CA 1.708 63.749 62.300 -0.432 0.000 1.018 54 V CB -0.577 31.025 31.823 -0.367 0.000 0.641 54 V HN 0.373 nan 8.190 nan 0.000 0.445 55 L N -0.535 120.371 121.223 -0.528 0.000 2.079 55 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 55 L C 2.473 179.143 176.870 -0.333 0.000 1.081 55 L CA 1.166 55.716 54.840 -0.484 0.000 0.752 55 L CB -0.623 41.165 42.059 -0.451 0.000 0.896 55 L HN 0.229 nan 8.230 nan 0.000 0.433 56 V N -0.131 119.561 119.914 -0.369 0.000 2.287 56 V HA -0.302 3.818 4.120 -0.000 0.000 0.248 56 V C 2.621 178.543 176.094 -0.286 0.000 1.053 56 V CA 1.800 63.854 62.300 -0.409 0.000 1.027 56 V CB -0.622 30.723 31.823 -0.797 0.000 0.646 56 V HN 0.441 nan 8.190 nan 0.000 0.447 57 R N -1.230 119.113 120.500 -0.262 0.000 2.081 57 R HA -0.136 4.204 4.340 -0.000 0.000 0.235 57 R C 2.358 178.682 176.300 0.040 0.000 1.131 57 R CA 1.887 57.915 56.100 -0.120 0.000 0.960 57 R CB -0.529 29.707 30.300 -0.106 0.000 0.856 57 R HN 0.574 nan 8.270 nan 0.000 0.436 58 Y N 0.084 120.311 120.300 -0.122 0.000 2.128 58 Y HA -0.260 4.290 4.550 -0.000 0.000 0.284 58 Y C 2.645 178.483 175.900 -0.103 0.000 1.154 58 Y CA 0.271 58.310 58.100 -0.101 0.000 1.149 58 Y CB -0.089 38.303 38.460 -0.113 0.000 0.976 58 Y HN 0.020 nan 8.280 nan 0.000 0.505 59 M N 0.420 120.044 119.600 0.040 0.000 2.117 59 M HA -0.194 4.286 4.480 -0.000 0.000 0.262 59 M C 1.907 178.188 176.300 -0.031 0.000 1.065 59 M CA 1.510 56.795 55.300 -0.025 0.000 1.114 59 M CB -1.000 31.558 32.600 -0.070 0.000 1.361 59 M HN 0.173 nan 8.290 nan 0.000 0.408 60 K N 0.088 120.462 120.400 -0.042 0.000 2.020 60 K HA -0.142 4.178 4.320 -0.000 0.000 0.212 60 K C 2.107 178.699 176.600 -0.014 0.000 1.050 60 K CA 1.755 58.020 56.287 -0.038 0.000 0.929 60 K CB -0.316 32.154 32.500 -0.050 0.000 0.714 60 K HN 0.315 nan 8.250 nan 0.000 0.443 61 A N 1.455 124.277 122.820 0.004 0.000 1.858 61 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 61 A C 2.127 179.713 177.584 0.004 0.000 1.190 61 A CA 1.520 53.561 52.037 0.007 0.000 0.617 61 A CB -0.420 18.591 19.000 0.018 0.000 0.827 61 A HN 0.194 nan 8.150 nan 0.000 0.443 62 E N 0.059 120.259 120.200 -0.000 0.000 2.106 62 E HA -0.097 4.253 4.350 -0.000 0.000 0.192 62 E C 1.998 178.618 176.600 0.032 0.000 0.984 62 E CA 0.879 57.280 56.400 0.002 0.000 0.806 62 E CB -0.258 29.428 29.700 -0.024 0.000 0.750 62 E HN 0.651 nan 8.360 nan 0.000 0.458 63 L N 0.014 121.242 121.223 0.009 0.000 2.131 63 L HA -0.054 4.286 4.340 -0.000 0.000 0.206 63 L C 2.577 179.487 176.870 0.067 0.000 1.087 63 L CA 0.895 55.747 54.840 0.021 0.000 0.767 63 L CB -0.381 41.663 42.059 -0.025 0.000 0.917 63 L HN 0.149 nan 8.230 nan 0.000 0.441 64 E N 0.654 120.875 120.200 0.034 0.000 2.051 64 E HA -0.276 4.074 4.350 -0.000 0.000 0.192 64 E C 2.221 178.849 176.600 0.047 0.000 0.991 64 E CA 1.185 57.603 56.400 0.031 0.000 0.799 64 E CB 0.041 29.746 29.700 0.008 0.000 0.748 64 E HN 0.217 nan 8.360 nan 0.000 0.449 65 L N 0.337 121.588 121.223 0.047 0.000 1.994 65 L HA -0.198 4.141 4.340 -0.000 0.000 0.208 65 L C 2.213 179.122 176.870 0.064 0.000 1.071 65 L CA 1.989 56.853 54.840 0.040 0.000 0.745 65 L CB -1.069 41.007 42.059 0.028 0.000 0.892 65 L HN 0.285 nan 8.230 nan 0.000 0.431 66 Y N 0.402 120.690 120.300 -0.020 0.000 2.114 66 Y HA -0.343 4.207 4.550 -0.000 0.000 0.282 66 Y C 2.953 178.849 175.900 -0.007 0.000 1.165 66 Y CA 2.471 60.561 58.100 -0.016 0.000 1.148 66 Y CB -0.220 38.230 38.460 -0.018 0.000 0.972 66 Y HN 0.239 nan 8.280 nan 0.000 0.504 67 R N 0.016 120.631 120.500 0.191 0.000 2.081 67 R HA -0.159 4.181 4.340 -0.000 0.000 0.235 67 R C 2.107 178.421 176.300 0.023 0.000 1.131 67 R CA 1.853 58.026 56.100 0.120 0.000 0.960 67 R CB -0.415 29.951 30.300 0.110 0.000 0.856 67 R HN 0.465 nan 8.270 nan 0.000 0.436 68 L N 0.173 121.400 121.223 0.006 0.000 2.109 68 L HA -0.139 4.201 4.340 -0.000 0.000 0.207 68 L C 2.502 179.342 176.870 -0.050 0.000 1.086 68 L CA 1.323 56.154 54.840 -0.015 0.000 0.760 68 L CB -0.352 41.701 42.059 -0.010 0.000 0.910 68 L HN 0.291 nan 8.230 nan 0.000 0.437 69 Q N -0.443 119.304 119.800 -0.089 0.000 2.172 69 Q HA -0.126 4.214 4.340 -0.000 0.000 0.200 69 Q C 2.148 178.044 176.000 -0.174 0.000 0.964 69 Q CA 1.091 56.815 55.803 -0.132 0.000 0.855 69 Q CB 0.140 28.776 28.738 -0.170 0.000 0.918 69 Q HN 0.266 nan 8.270 nan 0.000 0.444 70 R N -0.264 120.096 120.500 -0.234 0.000 2.254 70 R HA 0.174 4.514 4.340 -0.000 0.000 0.193 70 R C 0.149 176.396 176.300 -0.089 0.000 0.929 70 R CA 0.233 56.201 56.100 -0.220 0.000 1.038 70 R CB 0.405 30.477 30.300 -0.380 0.000 1.009 70 R HN 0.082 nan 8.270 nan 0.000 0.512 71 R N -1.177 119.295 120.500 -0.048 0.000 3.953 71 R HA -0.142 4.198 4.340 -0.000 0.000 0.340 71 R C -0.545 175.773 176.300 0.031 0.000 1.195 71 R CA 0.976 57.075 56.100 -0.002 0.000 0.929 71 R CB -2.746 27.550 30.300 -0.006 0.000 1.402 71 R HN 0.233 nan 8.270 nan 0.000 0.540 72 V N -3.050 116.895 119.914 0.052 0.000 3.007 72 V HA 0.536 4.656 4.120 -0.000 0.000 0.311 72 V C -0.026 176.174 176.094 0.177 0.000 1.120 72 V CA -1.286 61.076 62.300 0.104 0.000 0.980 72 V CB 2.272 34.152 31.823 0.096 0.000 1.033 72 V HN 0.185 nan 8.190 nan 0.000 0.429 73 N N 2.638 121.445 118.700 0.179 0.000 2.479 73 N HA 0.332 5.072 4.740 -0.000 0.000 0.257 73 N C -0.033 175.584 175.510 0.180 0.000 1.232 73 N CA -0.152 53.012 53.050 0.190 0.000 0.920 73 N CB 0.596 39.201 38.487 0.197 0.000 1.105 73 N HN 0.923 nan 8.380 nan 0.000 0.444 74 M N 2.670 122.313 119.600 0.072 0.000 2.284 74 M HA 0.090 4.570 4.480 -0.000 0.000 0.351 74 M C -2.158 174.084 176.300 -0.096 0.000 1.443 74 M CA -1.031 54.136 55.300 -0.221 0.000 1.031 74 M CB 0.476 32.738 32.600 -0.564 0.000 1.893 74 M HN 0.316 nan 8.290 nan 0.000 0.456 75 P HA -0.078 nan 4.420 nan 0.000 0.266 75 P C 0.590 177.827 177.300 -0.106 0.000 1.193 75 P CA -0.189 62.882 63.100 -0.049 0.000 0.770 75 P CB 0.333 32.001 31.700 -0.053 0.000 0.836 76 I N 2.125 122.667 120.570 -0.047 0.000 2.226 76 I HA -0.200 3.970 4.170 -0.000 0.000 0.245 76 I C 2.031 177.962 176.117 -0.311 0.000 1.100 76 I CA 1.712 62.978 61.300 -0.057 0.000 1.374 76 I CB -1.319 36.780 38.000 0.164 0.000 1.057 76 I HN 0.561 nan 8.210 nan 0.000 0.413 77 E N 1.009 120.990 120.200 -0.365 0.000 2.153 77 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 77 E C 2.282 178.604 176.600 -0.464 0.000 0.988 77 E CA 1.284 57.325 56.400 -0.598 0.000 0.811 77 E CB 0.096 29.653 29.700 -0.238 0.000 0.746 77 E HN 0.460 nan 8.360 nan 0.000 0.466 78 A N 0.213 122.851 122.820 -0.305 0.000 1.930 78 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 78 A C 2.349 179.756 177.584 -0.296 0.000 1.175 78 A CA 1.245 53.123 52.037 -0.265 0.000 0.627 78 A CB -0.482 18.368 19.000 -0.250 0.000 0.815 78 A HN 0.212 nan 8.150 nan 0.000 0.443 79 V N -0.101 119.629 119.914 -0.307 0.000 2.343 79 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 79 V C 3.038 178.968 176.094 -0.274 0.000 1.051 79 V CA 1.924 64.069 62.300 -0.259 0.000 1.036 79 V CB -1.230 30.477 31.823 -0.193 0.000 0.654 79 V HN 0.600 nan 8.190 nan 0.000 0.451 80 A N -0.221 122.345 122.820 -0.424 0.000 1.933 80 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 80 A C 2.386 179.789 177.584 -0.302 0.000 1.175 80 A CA 2.383 54.153 52.037 -0.444 0.000 0.628 80 A CB -0.885 17.540 19.000 -0.958 0.000 0.814 80 A HN 0.509 nan 8.150 nan 0.000 0.444 81 T N 0.050 114.425 114.554 -0.299 0.000 2.821 81 T HA -0.096 4.254 4.350 -0.000 0.000 0.267 81 T C 1.814 176.434 174.700 -0.134 0.000 1.046 81 T CA 1.358 63.348 62.100 -0.182 0.000 1.139 81 T CB -0.319 68.453 68.868 -0.160 0.000 0.871 81 T HN 0.306 nan 8.240 nan 0.000 0.454 82 L N 1.060 122.193 121.223 -0.150 0.000 1.994 82 L HA 0.040 4.380 4.340 -0.000 0.000 0.208 82 L C 2.182 178.997 176.870 -0.093 0.000 1.071 82 L CA 1.615 56.388 54.840 -0.112 0.000 0.745 82 L CB -0.782 41.199 42.059 -0.130 0.000 0.892 82 L HN 0.219 nan 8.230 nan 0.000 0.431 83 L N -1.338 119.819 121.223 -0.110 0.000 2.042 83 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 83 L C 2.688 179.520 176.870 -0.064 0.000 1.076 83 L CA 1.468 56.253 54.840 -0.092 0.000 0.749 83 L CB -0.681 41.318 42.059 -0.100 0.000 0.893 83 L HN 0.336 nan 8.230 nan 0.000 0.432 84 S N -0.055 115.604 115.700 -0.068 0.000 2.359 84 S HA -0.216 4.254 4.470 -0.000 0.000 0.222 84 S C 1.837 176.421 174.600 -0.028 0.000 1.038 84 S CA 1.782 59.956 58.200 -0.044 0.000 1.051 84 S CB -0.226 62.942 63.200 -0.054 0.000 0.944 84 S HN 0.459 nan 8.310 nan 0.000 0.433 85 N N 0.830 119.511 118.700 -0.033 0.000 2.120 85 N HA -0.053 4.687 4.740 -0.000 0.000 0.188 85 N C 1.832 177.345 175.510 0.004 0.000 1.024 85 N CA 1.353 54.393 53.050 -0.017 0.000 0.852 85 N CB -0.461 38.012 38.487 -0.022 0.000 1.003 85 N HN 0.470 nan 8.380 nan 0.000 0.424 86 M N 0.029 119.633 119.600 0.006 0.000 2.086 86 M HA -0.140 4.340 4.480 -0.000 0.000 0.261 86 M C 1.697 178.064 176.300 0.111 0.000 1.067 86 M CA 1.290 56.621 55.300 0.052 0.000 1.116 86 M CB -0.212 32.405 32.600 0.028 0.000 1.348 86 M HN 0.029 nan 8.290 nan 0.000 0.407 87 L N 0.271 121.543 121.223 0.081 0.000 2.109 87 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 87 L C 2.198 179.110 176.870 0.070 0.000 1.086 87 L CA 1.572 56.495 54.840 0.139 0.000 0.760 87 L CB -1.272 40.833 42.059 0.076 0.000 0.910 87 L HN 0.418 nan 8.230 nan 0.000 0.437 88 N N -0.386 118.326 118.700 0.020 0.000 2.188 88 N HA -0.215 4.525 4.740 -0.000 0.000 0.184 88 N C 1.839 177.336 175.510 -0.022 0.000 1.018 88 N CA 0.977 54.014 53.050 -0.022 0.000 0.858 88 N CB 0.173 38.645 38.487 -0.026 0.000 0.989 88 N HN 0.419 nan 8.380 nan 0.000 0.426 89 Q N 0.037 119.845 119.800 0.013 0.000 2.133 89 Q HA -0.138 4.202 4.340 -0.000 0.000 0.208 89 Q C 1.368 177.378 176.000 0.017 0.000 0.991 89 Q CA 1.790 57.606 55.803 0.021 0.000 0.867 89 Q CB 0.118 28.880 28.738 0.040 0.000 0.911 89 Q HN 0.400 nan 8.270 nan 0.000 0.417 90 V N -1.632 118.296 119.914 0.022 0.000 2.933 90 V HA 0.163 4.283 4.120 -0.000 0.000 0.374 90 V C 1.098 177.160 176.094 -0.053 0.000 1.321 90 V CA -0.045 62.250 62.300 -0.008 0.000 1.290 90 V CB -0.098 31.703 31.823 -0.036 0.000 1.346 90 V HN 0.266 nan 8.190 nan 0.000 0.560 91 K N -0.048 120.278 120.400 -0.123 0.000 2.152 91 K HA -0.166 4.154 4.320 -0.000 0.000 0.206 91 K C 1.459 177.893 176.600 -0.276 0.000 1.048 91 K CA 1.973 58.115 56.287 -0.241 0.000 0.933 91 K CB -0.549 31.716 32.500 -0.392 0.000 0.721 91 K HN 0.568 nan 8.250 nan 0.000 0.447 92 Y N 0.297 120.592 120.300 -0.009 0.000 2.544 92 Y HA 0.202 4.752 4.550 -0.000 0.000 0.286 92 Y C 1.083 176.966 175.900 -0.028 0.000 1.141 92 Y CA 0.009 58.100 58.100 -0.014 0.000 1.299 92 Y CB 0.413 38.866 38.460 -0.011 0.000 1.030 92 Y HN -0.034 nan 8.280 nan 0.000 0.543 93 M N 1.536 121.165 119.600 0.048 0.000 3.053 93 M HA 0.246 4.726 4.480 -0.000 0.000 0.293 93 M C -2.733 173.504 176.300 -0.105 0.000 1.470 93 M CA -1.610 53.679 55.300 -0.018 0.000 0.582 93 M CB 1.166 33.751 32.600 -0.025 0.000 1.435 93 M HN -0.190 nan 8.290 nan 0.000 0.451 94 P HA 0.117 nan 4.420 nan 0.000 0.276 94 P C -1.184 176.033 177.300 -0.138 0.000 1.252 94 P CA -0.123 62.923 63.100 -0.090 0.000 0.802 94 P CB 0.535 32.219 31.700 -0.026 0.000 1.035 95 Y N 0.596 120.888 120.300 -0.012 0.000 2.587 95 Y HA 0.126 4.676 4.550 -0.000 0.000 0.344 95 Y C 1.549 177.440 175.900 -0.015 0.000 1.061 95 Y CA 0.129 58.218 58.100 -0.019 0.000 1.370 95 Y CB -0.132 38.313 38.460 -0.025 0.000 1.163 95 Y HN 0.113 nan 8.280 nan 0.000 0.527 96 M N 6.104 125.768 119.600 0.106 0.000 3.436 96 M HA 0.234 4.714 4.480 -0.000 0.000 0.240 96 M C -0.782 175.559 176.300 0.069 0.000 1.469 96 M CA -0.184 55.155 55.300 0.066 0.000 1.622 96 M CB -0.482 32.141 32.600 0.038 0.000 1.098 96 M HN 0.472 nan 8.290 nan 0.000 0.568 97 V N -1.088 118.871 119.914 0.074 0.000 3.159 97 V HA 0.612 4.732 4.120 -0.000 0.000 0.308 97 V C -1.163 174.959 176.094 0.047 0.000 1.190 97 V CA -0.945 61.389 62.300 0.056 0.000 1.037 97 V CB 2.362 34.211 31.823 0.043 0.000 1.060 97 V HN 0.499 nan 8.190 nan 0.000 0.437 98 Q N 1.667 121.494 119.800 0.045 0.000 2.330 98 Q HA 0.730 5.070 4.340 -0.000 0.000 0.269 98 Q C -1.583 174.446 176.000 0.047 0.000 1.022 98 Q CA -0.560 55.272 55.803 0.048 0.000 0.796 98 Q CB 2.549 31.321 28.738 0.057 0.000 1.271 98 Q HN 0.752 nan 8.270 nan 0.000 0.450 99 L N 3.173 124.422 121.223 0.045 0.000 2.346 99 L HA 0.591 4.931 4.340 -0.000 0.000 0.274 99 L C -0.763 176.149 176.870 0.071 0.000 1.007 99 L CA -0.797 54.070 54.840 0.046 0.000 0.818 99 L CB 1.507 43.574 42.059 0.013 0.000 1.284 99 L HN 0.389 nan 8.230 nan 0.000 0.424 100 L N 3.330 124.603 121.223 0.084 0.000 2.307 100 L HA 0.610 4.950 4.340 -0.000 0.000 0.284 100 L C -0.756 176.184 176.870 0.116 0.000 1.023 100 L CA -0.816 54.087 54.840 0.105 0.000 0.810 100 L CB 2.218 44.336 42.059 0.098 0.000 1.231 100 L HN 0.276 nan 8.230 nan 0.000 0.423 101 V N 2.124 122.128 119.914 0.149 0.000 2.444 101 V HA 0.711 4.831 4.120 -0.000 0.000 0.294 101 V C 0.243 176.467 176.094 0.217 0.000 1.022 101 V CA -0.403 61.987 62.300 0.151 0.000 0.850 101 V CB 1.697 33.579 31.823 0.099 0.000 0.992 101 V HN 0.890 nan 8.190 nan 0.000 0.426 102 G N 2.341 111.257 108.800 0.194 0.000 2.571 102 G HA2 0.866 4.826 3.960 -0.000 0.000 0.304 102 G HA3 0.866 4.826 3.960 -0.000 0.000 0.304 102 G C -0.415 174.613 174.900 0.214 0.000 1.314 102 G CA -0.185 45.038 45.100 0.206 0.000 0.975 102 G HN 1.173 nan 8.290 nan 0.000 0.485 103 G N -0.371 108.566 108.800 0.227 0.000 0.000 103 G HA2 0.471 4.431 3.960 -0.000 0.000 0.000 103 G HA3 0.471 4.431 3.960 -0.000 0.000 0.000 103 G C -1.758 173.268 174.900 0.209 0.000 0.000 103 G CA -0.747 44.490 45.100 0.229 0.000 0.000 103 G HN 0.625 nan 8.290 nan 0.000 0.000 104 I N 1.876 122.562 120.570 0.193 0.000 2.406 104 I HA 0.395 4.565 4.170 -0.000 0.000 0.290 104 I C -0.264 175.893 176.117 0.068 0.000 0.999 104 I CA -0.570 60.785 61.300 0.092 0.000 1.124 104 I CB 1.227 39.221 38.000 -0.011 0.000 1.289 104 I HN 0.833 nan 8.210 nan 0.000 0.441 105 D N 3.207 123.668 120.400 0.102 0.000 3.305 105 D HA 0.053 4.693 4.640 -0.000 0.000 0.221 105 D C 1.408 177.714 176.300 0.010 0.000 1.187 105 D CA 0.456 54.493 54.000 0.061 0.000 1.276 105 D CB -0.422 40.453 40.800 0.125 0.000 0.924 105 D HN 0.448 nan 8.370 nan 0.000 0.189 106 T N -2.524 112.065 114.554 0.058 0.000 3.085 106 T HA 0.458 4.808 4.350 -0.000 0.000 0.263 106 T C 0.709 175.410 174.700 0.002 0.000 1.127 106 T CA 0.445 62.560 62.100 0.025 0.000 1.103 106 T CB -0.349 68.546 68.868 0.046 0.000 0.921 106 T HN 0.612 nan 8.240 nan 0.000 0.510 107 A N 1.080 123.895 122.820 -0.009 0.000 2.588 107 A HA 0.777 5.097 4.320 -0.000 0.000 0.290 107 A C -3.207 174.195 177.584 -0.302 0.000 1.136 107 A CA -2.015 49.929 52.037 -0.155 0.000 0.681 107 A CB 0.892 19.776 19.000 -0.193 0.000 1.282 107 A HN 0.124 nan 8.150 nan 0.000 0.421 108 P HA 0.551 nan 4.420 nan 0.000 0.277 108 P C -1.171 175.816 177.300 -0.521 0.000 1.240 108 P CA 0.207 63.153 63.100 -0.257 0.000 0.798 108 P CB 0.558 32.185 31.700 -0.121 0.000 0.979 109 H N -0.769 118.338 119.070 0.061 0.000 3.046 109 H HA 0.445 5.001 4.556 -0.000 0.000 0.363 109 H C -1.256 174.101 175.328 0.048 0.000 1.203 109 H CA -0.617 55.452 56.048 0.035 0.000 1.169 109 H CB 1.812 31.674 29.762 0.167 0.000 1.851 109 H HN 0.070 nan 8.280 nan 0.000 0.546 110 V N 3.302 123.245 119.914 0.048 0.000 2.638 110 V HA 0.383 4.503 4.120 -0.000 0.000 0.306 110 V C -0.974 175.040 176.094 -0.132 0.000 1.052 110 V CA -0.572 61.757 62.300 0.048 0.000 0.885 110 V CB 1.746 33.580 31.823 0.019 0.000 0.999 110 V HN 0.487 nan 8.190 nan 0.000 0.424 111 F N 2.022 122.005 119.950 0.054 0.000 2.532 111 F HA 0.645 5.172 4.527 -0.000 0.000 0.321 111 F C 0.377 176.195 175.800 0.029 0.000 1.089 111 F CA -0.452 57.565 58.000 0.029 0.000 0.926 111 F CB 2.365 41.370 39.000 0.008 0.000 1.168 111 F HN 0.388 nan 8.300 nan 0.000 0.459 112 S N 3.434 119.253 115.700 0.199 0.000 2.498 112 S HA 0.790 5.260 4.470 -0.000 0.000 0.317 112 S C -0.988 173.686 174.600 0.123 0.000 1.090 112 S CA -0.381 57.900 58.200 0.134 0.000 1.089 112 S CB 0.155 63.413 63.200 0.097 0.000 0.997 112 S HN 0.417 nan 8.310 nan 0.000 0.470 113 I N 4.448 125.072 120.570 0.091 0.000 2.474 113 I HA 0.443 4.613 4.170 -0.000 0.000 0.294 113 I C -0.125 176.017 176.117 0.042 0.000 1.005 113 I CA -0.639 60.695 61.300 0.057 0.000 1.113 113 I CB 2.031 40.047 38.000 0.027 0.000 1.289 113 I HN 0.664 nan 8.210 nan 0.000 0.436 114 D N 4.365 124.784 120.400 0.032 0.000 2.549 114 D HA 0.522 5.162 4.640 -0.000 0.000 0.270 114 D C 0.787 177.103 176.300 0.025 0.000 1.181 114 D CA -0.705 53.312 54.000 0.028 0.000 1.070 114 D CB 0.899 41.712 40.800 0.022 0.000 1.154 114 D HN 0.471 nan 8.370 nan 0.000 0.602 115 A N -0.833 122.004 122.820 0.027 0.000 2.168 115 A HA 0.304 4.624 4.320 -0.000 0.000 0.215 115 A C 1.701 179.297 177.584 0.019 0.000 1.152 115 A CA 1.225 53.285 52.037 0.038 0.000 0.716 115 A CB -0.861 18.162 19.000 0.038 0.000 0.794 115 A HN 0.640 nan 8.150 nan 0.000 0.465 116 A N -1.983 120.833 122.820 -0.006 0.000 2.423 116 A HA 0.472 4.792 4.320 -0.000 0.000 0.246 116 A C 1.549 179.117 177.584 -0.026 0.000 1.278 116 A CA 0.914 52.928 52.037 -0.039 0.000 0.903 116 A CB -0.630 18.335 19.000 -0.060 0.000 0.997 116 A HN 1.697 nan 8.150 nan 0.000 0.510 117 G N -1.218 107.580 108.800 -0.004 0.000 2.176 117 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.253 117 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.253 117 G C 0.723 175.621 174.900 -0.004 0.000 0.979 117 G CA 0.131 45.228 45.100 -0.005 0.000 0.641 117 G HN 1.468 nan 8.290 nan 0.000 0.530 118 G N 0.147 108.947 108.800 0.001 0.000 2.334 118 G HA2 0.517 4.477 3.960 -0.000 0.000 0.261 118 G HA3 0.517 4.477 3.960 -0.000 0.000 0.261 118 G C 0.137 175.055 174.900 0.029 0.000 1.257 118 G CA 1.099 46.205 45.100 0.011 0.000 0.935 118 G HN 1.274 nan 8.290 nan 0.000 0.480 119 S N 1.498 117.225 115.700 0.045 0.000 2.519 119 S HA 0.645 5.115 4.470 -0.000 0.000 0.309 119 S C -0.553 174.133 174.600 0.144 0.000 1.100 119 S CA -0.630 57.629 58.200 0.098 0.000 1.059 119 S CB 1.351 64.594 63.200 0.072 0.000 1.008 119 S HN 0.546 nan 8.310 nan 0.000 0.478 120 V N 4.568 124.576 119.914 0.157 0.000 2.656 120 V HA 0.516 4.636 4.120 -0.000 0.000 0.307 120 V C 0.018 176.118 176.094 0.010 0.000 1.051 120 V CA -0.905 61.451 62.300 0.093 0.000 0.893 120 V CB 1.713 33.549 31.823 0.021 0.000 0.999 120 V HN 0.944 nan 8.190 nan 0.000 0.426 121 E N 2.707 122.801 120.200 -0.176 0.000 2.319 121 E HA 0.450 4.800 4.350 -0.000 0.000 0.268 121 E C -1.264 175.151 176.600 -0.308 0.000 1.050 121 E CA -0.273 55.775 56.400 -0.587 0.000 0.878 121 E CB 1.222 30.420 29.700 -0.836 0.000 1.066 121 E HN 0.783 nan 8.360 nan 0.000 0.406 122 D N 1.801 122.019 120.400 -0.302 0.000 2.648 122 D HA 0.080 4.720 4.640 -0.000 0.000 0.244 122 D C 0.748 176.920 176.300 -0.214 0.000 1.244 122 D CA -0.485 53.380 54.000 -0.227 0.000 0.772 122 D CB 1.138 41.820 40.800 -0.197 0.000 1.379 122 D HN 0.533 nan 8.370 nan 0.000 0.428 123 I N -0.612 119.810 120.570 -0.246 0.000 2.546 123 I HA 0.079 4.249 4.170 -0.000 0.000 0.255 123 I C 0.151 176.169 176.117 -0.164 0.000 1.163 123 I CA 0.763 61.957 61.300 -0.178 0.000 1.457 123 I CB -0.199 37.722 38.000 -0.132 0.000 1.092 123 I HN 0.295 nan 8.210 nan 0.000 0.434 124 Y N -0.023 120.129 120.300 -0.246 0.000 2.625 124 Y HA 0.879 5.429 4.550 -0.000 0.000 0.338 124 Y C -0.960 174.847 175.900 -0.155 0.000 1.123 124 Y CA -1.469 56.480 58.100 -0.252 0.000 1.046 124 Y CB 0.713 38.906 38.460 -0.445 0.000 1.299 124 Y HN 0.074 nan 8.280 nan 0.000 0.464 125 A N 1.038 123.912 122.820 0.091 0.000 2.605 125 A HA 0.767 5.087 4.320 -0.000 0.000 0.294 125 A C -1.505 176.039 177.584 -0.067 0.000 1.062 125 A CA -0.219 51.858 52.037 0.067 0.000 0.682 125 A CB 1.553 20.606 19.000 0.088 0.000 1.278 125 A HN 1.190 nan 8.150 nan 0.000 0.410 126 S N -0.409 115.241 115.700 -0.084 0.000 2.569 126 S HA 0.914 5.384 4.470 -0.000 0.000 0.280 126 S C -0.444 174.239 174.600 0.139 0.000 1.111 126 S CA 0.359 58.518 58.200 -0.068 0.000 0.887 126 S CB 1.687 64.711 63.200 -0.293 0.000 1.095 126 S HN 2.049 nan 8.310 nan 0.000 0.476 127 T N -0.112 114.501 114.554 0.098 0.000 2.896 127 T HA 0.887 5.237 4.350 -0.000 0.000 0.297 127 T C 0.248 175.004 174.700 0.093 0.000 1.108 127 T CA 0.028 62.194 62.100 0.110 0.000 1.004 127 T CB 0.803 69.726 68.868 0.092 0.000 1.159 127 T HN 2.022 nan 8.240 nan 0.000 0.499 128 G N 0.879 109.733 108.800 0.089 0.000 2.661 128 G HA2 0.027 3.987 3.960 -0.000 0.000 0.685 128 G HA3 0.027 3.987 3.960 -0.000 0.000 0.685 128 G C 0.709 175.664 174.900 0.091 0.000 1.298 128 G CA 0.406 45.556 45.100 0.083 0.000 0.855 128 G HN 1.940 nan 8.290 nan 0.000 0.560 129 S N -1.026 114.730 115.700 0.092 0.000 2.400 129 S HA 0.033 4.503 4.470 -0.000 0.000 0.232 129 S C 2.337 177.034 174.600 0.162 0.000 1.025 129 S CA 2.089 60.352 58.200 0.106 0.000 0.993 129 S CB -0.259 63.006 63.200 0.108 0.000 0.808 129 S HN 2.162 nan 8.310 nan 0.000 0.478 130 G N 1.263 110.180 108.800 0.194 0.000 2.985 130 G HA2 0.120 4.080 3.960 -0.000 0.000 0.209 130 G HA3 0.120 4.080 3.960 -0.000 0.000 0.209 130 G C 1.415 176.477 174.900 0.269 0.000 1.165 130 G CA 0.470 45.768 45.100 0.331 0.000 0.776 130 G HN 0.693 nan 8.290 nan 0.000 0.541 131 S N 1.410 117.202 115.700 0.153 0.000 2.402 131 S HA -0.016 4.454 4.470 -0.000 0.000 0.229 131 S C 0.056 174.772 174.600 0.195 0.000 1.021 131 S CA 0.870 59.169 58.200 0.165 0.000 0.974 131 S CB -0.816 62.511 63.200 0.212 0.000 0.800 131 S HN 0.259 nan 8.310 nan 0.000 0.484 132 P HA 0.034 nan 4.420 nan 0.000 0.218 132 P C 0.862 178.086 177.300 -0.127 0.000 1.149 132 P CA 0.850 63.879 63.100 -0.118 0.000 0.817 132 P CB -0.214 31.242 31.700 -0.406 0.000 0.785 133 F N -0.936 119.070 119.950 0.094 0.000 2.146 133 F HA -0.133 4.394 4.527 -0.000 0.000 0.298 133 F C 2.363 178.187 175.800 0.041 0.000 1.096 133 F CA 0.961 58.996 58.000 0.057 0.000 1.275 133 F CB -1.799 37.221 39.000 0.034 0.000 1.008 133 F HN -0.276 nan 8.300 nan 0.000 0.480 134 V N -1.014 119.008 119.914 0.180 0.000 2.332 134 V HA -0.329 3.791 4.120 -0.000 0.000 0.248 134 V C 2.095 178.161 176.094 -0.046 0.000 1.055 134 V CA 1.798 64.108 62.300 0.018 0.000 1.038 134 V CB -0.891 30.886 31.823 -0.077 0.000 0.651 134 V HN 0.275 nan 8.190 nan 0.000 0.450 135 Y N 1.312 121.620 120.300 0.013 0.000 2.274 135 Y HA -0.126 4.424 4.550 -0.000 0.000 0.290 135 Y C 2.447 178.355 175.900 0.013 0.000 1.145 135 Y CA 1.467 59.578 58.100 0.019 0.000 1.203 135 Y CB -1.035 37.443 38.460 0.030 0.000 0.984 135 Y HN 0.269 nan 8.280 nan 0.000 0.533 136 G N -0.487 108.406 108.800 0.156 0.000 2.480 136 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.216 136 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.216 136 G C 1.831 176.769 174.900 0.064 0.000 1.200 136 G CA 1.589 46.752 45.100 0.105 0.000 0.782 136 G HN 0.260 nan 8.290 nan 0.000 0.554 137 V N 1.166 121.104 119.914 0.040 0.000 2.255 137 V HA -0.175 3.945 4.120 -0.000 0.000 0.247 137 V C 2.964 179.030 176.094 -0.046 0.000 1.051 137 V CA 1.751 64.052 62.300 0.002 0.000 1.018 137 V CB -0.594 31.224 31.823 -0.008 0.000 0.641 137 V HN 0.346 nan 8.190 nan 0.000 0.445 138 L N -0.580 120.560 121.223 -0.138 0.000 2.046 138 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 138 L C 2.767 179.553 176.870 -0.139 0.000 1.077 138 L CA 1.419 56.076 54.840 -0.305 0.000 0.747 138 L CB -0.747 40.819 42.059 -0.822 0.000 0.896 138 L HN 0.331 nan 8.230 nan 0.000 0.432 139 E N -0.265 119.946 120.200 0.018 0.000 2.085 139 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 139 E C 2.383 179.042 176.600 0.099 0.000 0.994 139 E CA 1.705 58.187 56.400 0.136 0.000 0.801 139 E CB -0.165 29.625 29.700 0.151 0.000 0.743 139 E HN 0.318 nan 8.360 nan 0.000 0.453 140 S N -0.242 115.494 115.700 0.061 0.000 2.395 140 S HA -0.087 4.382 4.470 -0.000 0.000 0.225 140 S C 1.637 176.263 174.600 0.043 0.000 1.027 140 S CA 1.005 59.235 58.200 0.050 0.000 0.965 140 S CB 0.171 63.393 63.200 0.037 0.000 0.812 140 S HN 0.210 nan 8.310 nan 0.000 0.482 141 Q N -1.346 118.474 119.800 0.033 0.000 2.245 141 Q HA 0.224 4.564 4.340 -0.000 0.000 0.236 141 Q C -0.624 175.390 176.000 0.023 0.000 0.842 141 Q CA -0.290 55.523 55.803 0.016 0.000 0.945 141 Q CB 0.648 29.384 28.738 -0.004 0.000 1.122 141 Q HN 0.662 nan 8.270 nan 0.000 0.506 142 Y N 1.178 121.428 120.300 -0.083 0.000 2.377 142 Y HA 0.307 4.857 4.550 -0.000 0.000 0.330 142 Y C -0.509 175.387 175.900 -0.007 0.000 1.108 142 Y CA -0.012 58.037 58.100 -0.084 0.000 1.308 142 Y CB 1.143 39.487 38.460 -0.192 0.000 1.216 142 Y HN -0.226 nan 8.280 nan 0.000 0.518 143 S N 4.187 119.467 115.700 -0.701 0.000 2.513 143 S HA 0.247 4.717 4.470 -0.000 0.000 0.299 143 S C 0.592 174.643 174.600 -0.915 0.000 1.087 143 S CA -0.689 57.157 58.200 -0.589 0.000 1.012 143 S CB 1.357 64.393 63.200 -0.273 0.000 1.044 143 S HN 0.953 nan 8.310 nan 0.000 0.485 144 E N 2.334 122.254 120.200 -0.467 0.000 2.160 144 E HA -0.124 4.226 4.350 -0.000 0.000 0.195 144 E C 0.943 177.445 176.600 -0.163 0.000 0.991 144 E CA 1.168 57.450 56.400 -0.196 0.000 0.810 144 E CB 0.082 29.789 29.700 0.011 0.000 0.742 144 E HN 0.524 nan 8.360 nan 0.000 0.466 145 K N -0.111 120.192 120.400 -0.162 0.000 2.505 145 K HA 0.106 4.426 4.320 -0.000 0.000 0.192 145 K C 0.277 176.804 176.600 -0.122 0.000 1.025 145 K CA -0.144 56.077 56.287 -0.109 0.000 1.086 145 K CB 0.179 32.632 32.500 -0.079 0.000 0.840 145 K HN 0.106 nan 8.250 nan 0.000 0.514 146 M N 1.449 120.940 119.600 -0.182 0.000 2.252 146 M HA -0.040 4.440 4.480 -0.000 0.000 0.333 146 M C 0.844 177.089 176.300 -0.091 0.000 1.111 146 M CA 0.373 55.585 55.300 -0.147 0.000 1.140 146 M CB 0.626 33.109 32.600 -0.195 0.000 1.538 146 M HN 0.126 nan 8.290 nan 0.000 0.448 147 T N -0.698 113.815 114.554 -0.067 0.000 2.849 147 T HA 0.239 4.589 4.350 -0.000 0.000 0.284 147 T C 1.096 175.772 174.700 -0.040 0.000 1.004 147 T CA -1.129 60.943 62.100 -0.046 0.000 1.021 147 T CB 0.902 69.748 68.868 -0.038 0.000 1.013 147 T HN 0.429 nan 8.240 nan 0.000 0.527 148 V N 1.433 121.329 119.914 -0.029 0.000 2.324 148 V HA -0.186 3.934 4.120 -0.000 0.000 0.250 148 V C 2.586 178.664 176.094 -0.027 0.000 1.060 148 V CA 2.251 64.537 62.300 -0.024 0.000 1.042 148 V CB -0.767 31.044 31.823 -0.020 0.000 0.650 148 V HN 0.920 nan 8.190 nan 0.000 0.450 149 D N -0.463 119.921 120.400 -0.028 0.000 2.117 149 D HA -0.178 4.462 4.640 -0.000 0.000 0.197 149 D C 2.165 178.447 176.300 -0.031 0.000 0.987 149 D CA 1.451 55.435 54.000 -0.028 0.000 0.829 149 D CB -0.028 40.757 40.800 -0.025 0.000 0.961 149 D HN 0.604 nan 8.370 nan 0.000 0.460 150 E N 0.477 120.655 120.200 -0.037 0.000 2.077 150 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 150 E C 2.241 178.816 176.600 -0.042 0.000 0.989 150 E CA 0.846 57.220 56.400 -0.043 0.000 0.800 150 E CB -0.215 29.451 29.700 -0.057 0.000 0.746 150 E HN 0.229 nan 8.360 nan 0.000 0.452 151 G N 1.167 109.944 108.800 -0.038 0.000 2.459 151 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.217 151 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.217 151 G C 1.766 176.655 174.900 -0.019 0.000 1.183 151 G CA 0.997 46.085 45.100 -0.020 0.000 0.776 151 G HN 0.136 nan 8.290 nan 0.000 0.552 152 V N 1.352 121.251 119.914 -0.025 0.000 2.332 152 V HA -0.187 3.933 4.120 -0.000 0.000 0.248 152 V C 2.587 178.665 176.094 -0.028 0.000 1.055 152 V CA 2.272 64.555 62.300 -0.028 0.000 1.038 152 V CB -0.472 31.333 31.823 -0.031 0.000 0.651 152 V HN 0.266 nan 8.190 nan 0.000 0.450 153 D N -0.310 120.074 120.400 -0.028 0.000 2.117 153 D HA -0.142 4.498 4.640 -0.000 0.000 0.197 153 D C 1.925 178.209 176.300 -0.028 0.000 0.987 153 D CA 1.097 55.081 54.000 -0.027 0.000 0.829 153 D CB -0.321 40.463 40.800 -0.027 0.000 0.961 153 D HN 0.357 nan 8.370 nan 0.000 0.460 154 L N 0.802 122.008 121.223 -0.028 0.000 2.046 154 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 154 L C 2.339 179.188 176.870 -0.036 0.000 1.077 154 L CA 1.398 56.220 54.840 -0.030 0.000 0.747 154 L CB -0.614 41.432 42.059 -0.022 0.000 0.896 154 L HN 0.078 nan 8.230 nan 0.000 0.432 155 V N -2.710 117.184 119.914 -0.034 0.000 2.515 155 V HA -0.188 3.932 4.120 -0.000 0.000 0.250 155 V C 2.415 178.488 176.094 -0.035 0.000 1.058 155 V CA 1.775 64.049 62.300 -0.042 0.000 1.064 155 V CB -0.950 30.850 31.823 -0.037 0.000 0.675 155 V HN 0.425 nan 8.190 nan 0.000 0.461 156 I N 0.077 120.629 120.570 -0.030 0.000 2.226 156 I HA -0.180 3.990 4.170 -0.000 0.000 0.245 156 I C 3.119 179.221 176.117 -0.025 0.000 1.100 156 I CA 1.838 63.121 61.300 -0.027 0.000 1.374 156 I CB -0.414 37.571 38.000 -0.025 0.000 1.057 156 I HN 0.221 nan 8.210 nan 0.000 0.413 157 R N 0.696 121.181 120.500 -0.026 0.000 2.070 157 R HA -0.139 4.201 4.340 -0.000 0.000 0.233 157 R C 2.475 178.763 176.300 -0.020 0.000 1.137 157 R CA 1.564 57.650 56.100 -0.022 0.000 0.945 157 R CB -0.657 29.630 30.300 -0.022 0.000 0.845 157 R HN 0.366 nan 8.270 nan 0.000 0.430 158 A N 1.545 124.349 122.820 -0.027 0.000 1.873 158 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 158 A C 2.216 179.796 177.584 -0.006 0.000 1.193 158 A CA 1.527 53.550 52.037 -0.023 0.000 0.629 158 A CB -0.629 18.333 19.000 -0.063 0.000 0.826 158 A HN 0.216 nan 8.150 nan 0.000 0.447 159 I N -0.302 120.259 120.570 -0.015 0.000 2.394 159 I HA -0.191 3.978 4.170 -0.000 0.000 0.251 159 I C 2.566 178.675 176.117 -0.013 0.000 1.136 159 I CA 1.260 62.556 61.300 -0.006 0.000 1.425 159 I CB -0.178 37.815 38.000 -0.011 0.000 1.079 159 I HN 0.228 nan 8.210 nan 0.000 0.425 160 S N 0.729 116.417 115.700 -0.021 0.000 2.383 160 S HA -0.132 4.338 4.470 -0.000 0.000 0.227 160 S C 2.271 176.845 174.600 -0.044 0.000 1.026 160 S CA 1.227 59.409 58.200 -0.030 0.000 0.981 160 S CB -0.284 62.900 63.200 -0.027 0.000 0.818 160 S HN 0.539 nan 8.310 nan 0.000 0.472 161 A N 1.792 124.591 122.820 -0.034 0.000 1.858 161 A HA 0.075 4.395 4.320 -0.000 0.000 0.216 161 A C 2.388 179.900 177.584 -0.120 0.000 1.190 161 A CA 1.764 53.771 52.037 -0.051 0.000 0.617 161 A CB -1.218 17.786 19.000 0.007 0.000 0.827 161 A HN 0.517 nan 8.150 nan 0.000 0.443 162 A N -0.287 122.506 122.820 -0.045 0.000 1.933 162 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 162 A C 2.084 179.583 177.584 -0.143 0.000 1.175 162 A CA 1.907 53.911 52.037 -0.056 0.000 0.628 162 A CB -0.458 18.617 19.000 0.126 0.000 0.814 162 A HN 0.558 nan 8.150 nan 0.000 0.444 163 K N -0.620 119.730 120.400 -0.083 0.000 2.147 163 K HA -0.134 4.186 4.320 -0.000 0.000 0.205 163 K C 2.126 178.656 176.600 -0.118 0.000 1.049 163 K CA 1.321 57.563 56.287 -0.076 0.000 0.936 163 K CB -0.085 32.389 32.500 -0.045 0.000 0.722 163 K HN 0.409 nan 8.250 nan 0.000 0.446 164 Q N -0.018 119.689 119.800 -0.155 0.000 2.297 164 Q HA -0.039 4.301 4.340 -0.000 0.000 0.204 164 Q C 1.315 177.173 176.000 -0.237 0.000 0.962 164 Q CA 1.041 56.747 55.803 -0.160 0.000 0.879 164 Q CB 0.413 29.070 28.738 -0.134 0.000 0.947 164 Q HN 0.198 nan 8.270 nan 0.000 0.462 165 R N -0.149 120.095 120.500 -0.427 0.000 2.509 165 R HA 0.161 4.501 4.340 -0.000 0.000 0.297 165 R C -0.456 175.557 176.300 -0.478 0.000 0.951 165 R CA 0.011 55.760 56.100 -0.585 0.000 1.103 165 R CB 0.806 30.420 30.300 -1.145 0.000 1.283 165 R HN 0.040 nan 8.270 nan 0.000 0.534 166 D N 0.263 120.490 120.400 -0.290 0.000 2.549 166 D HA 0.083 4.723 4.640 -0.000 0.000 0.251 166 D C 0.855 177.148 176.300 -0.012 0.000 1.153 166 D CA -0.252 53.733 54.000 -0.026 0.000 0.861 166 D CB 1.583 42.458 40.800 0.124 0.000 1.207 166 D HN -0.059 nan 8.370 nan 0.000 0.543 167 S N 2.414 118.123 115.700 0.016 0.000 2.489 167 S HA -0.009 4.461 4.470 -0.000 0.000 0.228 167 S C 1.791 176.412 174.600 0.034 0.000 0.995 167 S CA 0.525 58.735 58.200 0.016 0.000 0.934 167 S CB 0.007 63.221 63.200 0.023 0.000 0.771 167 S HN 0.424 nan 8.310 nan 0.000 0.522 168 A N 0.847 123.697 122.820 0.051 0.000 2.206 168 A HA 0.409 4.729 4.320 -0.000 0.000 0.211 168 A C 1.027 178.641 177.584 0.051 0.000 1.158 168 A CA 0.064 52.135 52.037 0.056 0.000 0.761 168 A CB -0.190 18.851 19.000 0.069 0.000 0.801 168 A HN 0.443 nan 8.150 nan 0.000 0.473 169 S N -1.074 114.651 115.700 0.042 0.000 2.501 169 S HA 0.727 5.197 4.470 -0.000 0.000 0.301 169 S C 0.092 174.700 174.600 0.013 0.000 1.096 169 S CA 0.016 58.236 58.200 0.032 0.000 1.063 169 S CB 1.741 64.964 63.200 0.038 0.000 1.042 169 S HN 1.034 nan 8.310 nan 0.000 0.494 170 G N -0.039 108.769 108.800 0.013 0.000 2.328 170 G HA2 0.620 4.580 3.960 -0.000 0.000 0.295 170 G HA3 0.620 4.580 3.960 -0.000 0.000 0.295 170 G C -0.378 174.527 174.900 0.008 0.000 1.413 170 G CA 0.327 45.430 45.100 0.006 0.000 0.817 170 G HN 1.429 nan 8.290 nan 0.000 0.546 171 G N -1.042 107.760 108.800 0.004 0.000 2.610 171 G HA2 0.361 4.321 3.960 -0.000 0.000 0.304 171 G HA3 0.361 4.321 3.960 -0.000 0.000 0.304 171 G C -0.044 174.854 174.900 -0.004 0.000 1.309 171 G CA 0.035 45.138 45.100 0.004 0.000 0.906 171 G HN 1.526 nan 8.290 nan 0.000 0.521 172 M N 0.391 119.987 119.600 -0.006 0.000 2.239 172 M HA 0.396 4.876 4.480 -0.000 0.000 0.348 172 M C 0.952 177.242 176.300 -0.017 0.000 1.239 172 M CA -0.523 54.770 55.300 -0.012 0.000 1.114 172 M CB -0.206 32.386 32.600 -0.014 0.000 1.641 172 M HN 0.414 nan 8.290 nan 0.000 0.453 173 I N 3.250 123.809 120.570 -0.019 0.000 2.575 173 I HA 0.086 4.256 4.170 -0.000 0.000 0.285 173 I C 0.370 176.470 176.117 -0.028 0.000 1.085 173 I CA 0.035 61.322 61.300 -0.022 0.000 1.403 173 I CB 0.637 38.624 38.000 -0.022 0.000 1.409 173 I HN 0.448 nan 8.210 nan 0.000 0.557 174 D N 5.738 126.118 120.400 -0.033 0.000 2.593 174 D HA 0.461 5.101 4.640 -0.000 0.000 0.251 174 D C -1.364 174.909 176.300 -0.045 0.000 1.140 174 D CA -0.185 53.789 54.000 -0.042 0.000 0.855 174 D CB 2.195 42.963 40.800 -0.053 0.000 1.267 174 D HN 0.099 nan 8.370 nan 0.000 0.532 175 V N 1.736 121.618 119.914 -0.053 0.000 2.656 175 V HA 0.810 4.930 4.120 -0.000 0.000 0.307 175 V C -0.174 175.854 176.094 -0.110 0.000 1.051 175 V CA -0.833 61.427 62.300 -0.068 0.000 0.893 175 V CB 1.647 33.435 31.823 -0.059 0.000 0.999 175 V HN 0.689 nan 8.190 nan 0.000 0.426 176 A N 3.849 126.571 122.820 -0.162 0.000 2.355 176 A HA 0.916 5.236 4.320 -0.000 0.000 0.317 176 A C -1.040 176.374 177.584 -0.283 0.000 1.094 176 A CA -0.592 51.241 52.037 -0.341 0.000 0.764 176 A CB 1.826 20.448 19.000 -0.631 0.000 1.230 176 A HN 0.690 nan 8.150 nan 0.000 0.448 177 V N 3.112 122.859 119.914 -0.278 0.000 2.495 177 V HA 0.481 4.601 4.120 -0.000 0.000 0.298 177 V C -0.445 175.555 176.094 -0.157 0.000 1.031 177 V CA -0.242 61.962 62.300 -0.160 0.000 0.871 177 V CB 1.487 33.255 31.823 -0.091 0.000 0.988 177 V HN 0.727 nan 8.190 nan 0.000 0.432 178 I N 4.617 125.151 120.570 -0.060 0.000 2.411 178 I HA 0.546 4.715 4.170 -0.000 0.000 0.284 178 I C 0.032 176.199 176.117 0.083 0.000 1.012 178 I CA -0.172 61.152 61.300 0.040 0.000 1.119 178 I CB 1.979 40.048 38.000 0.115 0.000 1.261 178 I HN 0.766 nan 8.210 nan 0.000 0.448 179 T N 1.092 115.718 114.554 0.119 0.000 2.906 179 T HA 0.437 4.787 4.350 -0.000 0.000 0.295 179 T C 0.613 175.407 174.700 0.157 0.000 1.075 179 T CA -0.861 61.297 62.100 0.096 0.000 1.005 179 T CB 2.596 71.496 68.868 0.055 0.000 1.136 179 T HN 0.523 nan 8.240 nan 0.000 0.498 180 R N 0.996 121.518 120.500 0.035 0.000 2.091 180 R HA -0.012 4.327 4.340 -0.000 0.000 0.238 180 R C 2.270 178.624 176.300 0.090 0.000 1.136 180 R CA 1.687 57.751 56.100 -0.060 0.000 0.959 180 R CB -0.385 29.844 30.300 -0.118 0.000 0.856 180 R HN 0.710 nan 8.270 nan 0.000 0.437 181 K N -0.155 120.290 120.400 0.074 0.000 2.002 181 K HA -0.127 4.193 4.320 -0.000 0.000 0.209 181 K C 0.444 177.111 176.600 0.112 0.000 1.048 181 K CA 1.963 58.297 56.287 0.078 0.000 0.930 181 K CB 0.032 32.558 32.500 0.044 0.000 0.714 181 K HN 0.307 nan 8.250 nan 0.000 0.438 182 D N -0.735 119.735 120.400 0.116 0.000 2.433 182 D HA 0.118 4.758 4.640 -0.000 0.000 0.211 182 D C 0.913 177.287 176.300 0.122 0.000 1.114 182 D CA 0.616 54.675 54.000 0.098 0.000 0.837 182 D CB 0.929 41.762 40.800 0.056 0.000 0.984 182 D HN 0.423 nan 8.370 nan 0.000 0.505 183 G N 1.728 110.663 108.800 0.225 0.000 2.562 183 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.250 183 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.250 183 G C -0.514 174.482 174.900 0.160 0.000 1.269 183 G CA -0.414 44.798 45.100 0.186 0.000 0.919 183 G HN 0.314 nan 8.290 nan 0.000 0.574 184 Y N 0.818 121.107 120.300 -0.018 0.000 2.486 184 Y HA 0.504 5.054 4.550 -0.000 0.000 0.348 184 Y C 0.467 176.365 175.900 -0.004 0.000 1.000 184 Y CA -0.314 57.789 58.100 0.005 0.000 1.253 184 Y CB 0.519 38.967 38.460 -0.019 0.000 1.140 184 Y HN 0.496 nan 8.280 nan 0.000 0.526 185 V N 7.155 126.990 119.914 -0.132 0.000 2.384 185 V HA 0.234 4.354 4.120 -0.000 0.000 0.287 185 V C -0.297 175.662 176.094 -0.224 0.000 1.020 185 V CA -1.017 61.235 62.300 -0.080 0.000 0.850 185 V CB 1.485 33.281 31.823 -0.044 0.000 0.987 185 V HN 0.663 nan 8.190 nan 0.000 0.436 186 Q N 4.342 124.090 119.800 -0.087 0.000 2.314 186 Q HA 0.421 4.761 4.340 -0.000 0.000 0.257 186 Q C -0.623 175.344 176.000 -0.055 0.000 0.975 186 Q CA -0.477 55.276 55.803 -0.084 0.000 0.933 186 Q CB 0.920 29.690 28.738 0.054 0.000 1.195 186 Q HN 0.660 nan 8.270 nan 0.000 0.426 187 L N 6.138 127.317 121.223 -0.074 0.000 2.514 187 L HA 0.135 4.475 4.340 -0.000 0.000 0.280 187 L C -1.900 174.952 176.870 -0.031 0.000 1.223 187 L CA -1.491 53.320 54.840 -0.048 0.000 0.864 187 L CB -0.235 41.793 42.059 -0.051 0.000 1.118 187 L HN 0.505 nan 8.230 nan 0.000 0.494 188 P HA 0.137 nan 4.420 nan 0.000 0.274 188 P C 0.546 177.835 177.300 -0.018 0.000 1.237 188 P CA -0.417 62.673 63.100 -0.016 0.000 0.793 188 P CB 0.616 32.309 31.700 -0.012 0.000 0.977 189 T N 0.062 114.607 114.554 -0.016 0.000 2.746 189 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 189 T C 0.880 175.572 174.700 -0.014 0.000 1.039 189 T CA 2.027 64.117 62.100 -0.016 0.000 1.142 189 T CB -0.925 67.935 68.868 -0.013 0.000 0.866 189 T HN 0.546 nan 8.240 nan 0.000 0.444 190 D N 1.514 121.907 120.400 -0.012 0.000 2.126 190 D HA -0.207 4.433 4.640 -0.000 0.000 0.190 190 D C 2.026 178.319 176.300 -0.013 0.000 1.001 190 D CA 1.334 55.327 54.000 -0.011 0.000 0.841 190 D CB -0.700 40.095 40.800 -0.009 0.000 0.949 190 D HN 0.444 nan 8.370 nan 0.000 0.446 191 Q N -0.149 119.642 119.800 -0.015 0.000 2.079 191 Q HA -0.076 4.264 4.340 -0.000 0.000 0.200 191 Q C 2.321 178.309 176.000 -0.019 0.000 0.974 191 Q CA 0.777 56.570 55.803 -0.016 0.000 0.840 191 Q CB -0.081 28.646 28.738 -0.018 0.000 0.898 191 Q HN 0.337 nan 8.270 nan 0.000 0.430 192 I N 0.595 121.153 120.570 -0.020 0.000 2.142 192 I HA -0.276 3.894 4.170 -0.000 0.000 0.240 192 I C 2.226 178.332 176.117 -0.019 0.000 1.078 192 I CA 1.407 62.693 61.300 -0.022 0.000 1.343 192 I CB -0.257 37.728 38.000 -0.024 0.000 1.046 192 I HN 0.264 nan 8.210 nan 0.000 0.405 193 E N 0.274 120.464 120.200 -0.016 0.000 2.070 193 E HA -0.295 4.055 4.350 -0.000 0.000 0.197 193 E C 2.269 178.861 176.600 -0.014 0.000 1.004 193 E CA 1.891 58.282 56.400 -0.014 0.000 0.805 193 E CB -0.156 29.537 29.700 -0.012 0.000 0.744 193 E HN 0.393 nan 8.360 nan 0.000 0.451 194 S N 0.487 116.179 115.700 -0.013 0.000 2.365 194 S HA -0.233 4.237 4.470 -0.000 0.000 0.225 194 S C 1.884 176.476 174.600 -0.014 0.000 1.039 194 S CA 1.396 59.588 58.200 -0.013 0.000 1.033 194 S CB -0.153 63.040 63.200 -0.013 0.000 0.887 194 S HN 0.192 nan 8.310 nan 0.000 0.447 195 R N 0.178 120.669 120.500 -0.016 0.000 2.148 195 R HA 0.099 4.439 4.340 -0.000 0.000 0.227 195 R C 2.356 178.645 176.300 -0.017 0.000 1.103 195 R CA 1.319 57.408 56.100 -0.017 0.000 0.983 195 R CB -0.551 29.737 30.300 -0.020 0.000 0.874 195 R HN 0.500 nan 8.270 nan 0.000 0.451 196 I N 0.643 121.203 120.570 -0.017 0.000 2.226 196 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 196 I C 2.651 178.759 176.117 -0.015 0.000 1.100 196 I CA 1.406 62.696 61.300 -0.016 0.000 1.374 196 I CB -0.211 37.779 38.000 -0.016 0.000 1.057 196 I HN 0.134 nan 8.210 nan 0.000 0.413 197 R N 0.724 121.216 120.500 -0.013 0.000 2.070 197 R HA -0.211 4.129 4.340 -0.000 0.000 0.232 197 R C 2.403 178.696 176.300 -0.012 0.000 1.138 197 R CA 1.605 57.698 56.100 -0.012 0.000 0.936 197 R CB -0.359 29.934 30.300 -0.011 0.000 0.839 197 R HN 0.223 nan 8.270 nan 0.000 0.429 198 K N 0.942 121.335 120.400 -0.013 0.000 2.160 198 K HA -0.161 4.159 4.320 -0.000 0.000 0.206 198 K C 1.734 178.326 176.600 -0.013 0.000 1.047 198 K CA 1.342 57.621 56.287 -0.013 0.000 0.930 198 K CB -0.023 32.469 32.500 -0.013 0.000 0.720 198 K HN 0.169 nan 8.250 nan 0.000 0.450 199 L N -0.167 121.048 121.223 -0.014 0.000 2.558 199 L HA 0.144 4.484 4.340 -0.000 0.000 0.225 199 L C 0.633 177.495 176.870 -0.014 0.000 1.128 199 L CA 0.335 55.166 54.840 -0.015 0.000 0.868 199 L CB 0.227 42.276 42.059 -0.017 0.000 1.006 199 L HN 0.400 nan 8.230 nan 0.000 0.454 200 G N 1.072 109.864 108.800 -0.013 0.000 2.531 200 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.283 200 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.283 200 G C -0.501 174.391 174.900 -0.014 0.000 1.068 200 G CA 0.026 45.119 45.100 -0.012 0.000 1.273 200 G HN 0.185 nan 8.290 nan 0.000 0.532 201 L N -0.215 120.999 121.223 -0.015 0.000 2.532 201 L HA 0.788 5.128 4.340 -0.000 0.000 0.245 201 L C 1.044 177.904 176.870 -0.017 0.000 1.319 201 L CA -1.470 53.359 54.840 -0.017 0.000 1.365 201 L CB 1.118 43.166 42.059 -0.018 0.000 1.736 201 L HN 0.305 nan 8.230 nan 0.000 0.517 202 I N -1.634 118.925 120.570 -0.019 0.000 4.133 202 I HA 0.269 4.439 4.170 -0.000 0.000 0.249 202 I C -0.032 176.075 176.117 -0.017 0.000 1.015 202 I CA -1.078 60.212 61.300 -0.018 0.000 1.470 202 I CB 0.669 38.657 38.000 -0.019 0.000 1.230 202 I HN 0.319 nan 8.210 nan 0.000 0.396 203 L N 0.000 121.213 121.223 -0.017 0.000 2.949 203 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 203 L CA 0.000 54.832 54.840 -0.013 0.000 0.813 203 L CB 0.000 42.051 42.059 -0.014 0.000 0.961 203 L HN 0.000 nan 8.230 nan 0.000 0.502