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 1yau_1_K 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 0.076 0.000 1.109 1 T CA 0.000 62.140 62.100 0.067 0.000 1.349 1 T CB 0.000 68.909 68.868 0.068 0.000 0.612 2 T N 2.468 117.060 114.554 0.063 0.000 2.879 2 T HA 0.798 5.148 4.350 -0.000 0.000 0.290 2 T C -0.389 174.336 174.700 0.042 0.000 0.993 2 T CA -0.766 61.371 62.100 0.062 0.000 0.975 2 T CB 1.710 70.616 68.868 0.062 0.000 0.981 2 T HN 0.878 nan 8.240 nan 0.000 0.439 3 T N -0.333 114.244 114.554 0.038 0.000 2.903 3 T HA 0.839 5.189 4.350 -0.000 0.000 0.299 3 T C -1.314 173.385 174.700 -0.001 0.000 1.093 3 T CA -0.804 61.312 62.100 0.026 0.000 1.002 3 T CB 1.992 70.889 68.868 0.048 0.000 1.127 3 T HN 0.553 nan 8.240 nan 0.000 0.488 4 V N 0.869 120.777 119.914 -0.009 0.000 2.932 4 V HA 0.898 5.018 4.120 -0.000 0.000 0.307 4 V C -0.397 175.692 176.094 -0.009 0.000 1.147 4 V CA 0.105 62.381 62.300 -0.041 0.000 0.951 4 V CB 1.943 33.716 31.823 -0.083 0.000 1.031 4 V HN 1.517 nan 8.190 nan 0.000 0.426 5 G N 5.753 114.552 108.800 -0.002 0.000 2.687 5 G HA2 0.746 4.706 3.960 -0.000 0.000 0.301 5 G HA3 0.746 4.706 3.960 -0.000 0.000 0.301 5 G C -1.260 173.659 174.900 0.032 0.000 1.416 5 G CA -0.422 44.695 45.100 0.028 0.000 1.005 5 G HN 1.383 nan 8.290 nan 0.000 0.509 6 I N -0.151 120.446 120.570 0.046 0.000 2.730 6 I HA 0.852 5.021 4.170 -0.000 0.000 0.298 6 I C -0.143 176.034 176.117 0.100 0.000 1.089 6 I CA -0.929 60.419 61.300 0.081 0.000 1.041 6 I CB 2.764 40.833 38.000 0.115 0.000 1.235 6 I HN 0.522 nan 8.210 nan 0.000 0.423 7 T N 3.653 118.276 114.554 0.116 0.000 2.902 7 T HA 0.762 5.112 4.350 -0.000 0.000 0.283 7 T C -0.329 174.477 174.700 0.177 0.000 1.009 7 T CA -0.610 61.551 62.100 0.100 0.000 1.051 7 T CB 1.716 70.603 68.868 0.033 0.000 0.999 7 T HN 0.652 nan 8.240 nan 0.000 0.474 8 L N 0.948 122.228 121.223 0.096 0.000 2.171 8 L HA 0.523 4.862 4.340 -0.000 0.000 0.253 8 L C 1.567 178.450 176.870 0.022 0.000 1.054 8 L CA -1.479 53.398 54.840 0.062 0.000 0.927 8 L CB 1.115 43.192 42.059 0.030 0.000 1.513 8 L HN 0.604 nan 8.230 nan 0.000 0.471 9 K N 0.002 120.403 120.400 0.001 0.000 2.020 9 K HA -0.134 4.186 4.320 -0.000 0.000 0.212 9 K C 0.008 176.598 176.600 -0.017 0.000 1.050 9 K CA 1.754 58.035 56.287 -0.010 0.000 0.929 9 K CB -0.028 32.464 32.500 -0.014 0.000 0.714 9 K HN 0.444 nan 8.250 nan 0.000 0.443 10 D N -1.089 119.304 120.400 -0.011 0.000 2.760 10 D HA 0.291 4.931 4.640 -0.000 0.000 0.314 10 D C -1.109 175.192 176.300 0.002 0.000 1.464 10 D CA 0.046 54.038 54.000 -0.012 0.000 0.797 10 D CB 1.150 41.944 40.800 -0.009 0.000 1.149 10 D HN 0.196 nan 8.370 nan 0.000 0.455 11 A N 0.065 122.889 122.820 0.007 0.000 2.539 11 A HA 0.704 5.024 4.320 -0.000 0.000 0.296 11 A C -0.902 176.700 177.584 0.029 0.000 1.073 11 A CA -0.560 51.489 52.037 0.019 0.000 0.700 11 A CB 1.993 21.001 19.000 0.013 0.000 1.296 11 A HN -0.051 nan 8.150 nan 0.000 0.405 12 V N 2.037 121.974 119.914 0.039 0.000 2.495 12 V HA 0.488 4.608 4.120 -0.000 0.000 0.298 12 V C -0.569 175.540 176.094 0.025 0.000 1.031 12 V CA -0.227 62.102 62.300 0.048 0.000 0.871 12 V CB 1.483 33.354 31.823 0.080 0.000 0.988 12 V HN 0.698 nan 8.190 nan 0.000 0.432 13 I N 5.441 126.027 120.570 0.026 0.000 2.378 13 I HA 0.536 4.706 4.170 -0.000 0.000 0.291 13 I C -0.287 175.833 176.117 0.005 0.000 0.992 13 I CA -0.241 61.058 61.300 -0.003 0.000 1.154 13 I CB 1.640 39.640 38.000 -0.001 0.000 1.315 13 I HN 0.417 nan 8.210 nan 0.000 0.448 14 M N 5.387 124.979 119.600 -0.014 0.000 2.465 14 M HA 0.831 5.311 4.480 -0.000 0.000 0.316 14 M C -0.704 175.588 176.300 -0.014 0.000 1.121 14 M CA -0.558 54.748 55.300 0.010 0.000 0.934 14 M CB 2.557 35.193 32.600 0.058 0.000 1.692 14 M HN 0.681 nan 8.290 nan 0.000 0.444 15 A N 1.203 124.020 122.820 -0.005 0.000 2.589 15 A HA 0.905 5.225 4.320 -0.000 0.000 0.296 15 A C -0.756 176.824 177.584 -0.006 0.000 1.062 15 A CA -0.602 51.426 52.037 -0.016 0.000 0.686 15 A CB 1.810 20.795 19.000 -0.026 0.000 1.282 15 A HN 0.830 nan 8.150 nan 0.000 0.404 16 T N -1.242 113.305 114.554 -0.011 0.000 2.841 16 T HA 0.751 5.101 4.350 -0.000 0.000 0.296 16 T C -0.236 174.459 174.700 -0.007 0.000 1.166 16 T CA -0.276 61.823 62.100 -0.002 0.000 1.007 16 T CB 1.506 70.376 68.868 0.003 0.000 1.253 16 T HN 1.006 nan 8.240 nan 0.000 0.511 17 E N 0.924 121.127 120.200 0.004 0.000 3.262 17 E HA 0.619 4.969 4.350 -0.000 0.000 0.257 17 E C 0.414 177.017 176.600 0.006 0.000 1.195 17 E CA -0.934 55.468 56.400 0.002 0.000 1.160 17 E CB 0.607 30.311 29.700 0.007 0.000 1.416 17 E HN 0.636 nan 8.360 nan 0.000 0.630 18 R N -1.110 119.398 120.500 0.012 0.000 2.519 18 R HA 0.234 4.574 4.340 -0.000 0.000 0.375 18 R C -0.076 176.246 176.300 0.038 0.000 0.926 18 R CA -0.383 55.726 56.100 0.016 0.000 1.166 18 R CB 0.571 30.874 30.300 0.004 0.000 1.626 18 R HN 0.355 nan 8.270 nan 0.000 0.529 19 R N 1.669 122.194 120.500 0.041 0.000 2.389 19 R HA 0.276 4.616 4.340 -0.000 0.000 0.295 19 R C -0.774 175.565 176.300 0.065 0.000 1.075 19 R CA 0.011 56.142 56.100 0.052 0.000 1.005 19 R CB 0.924 31.249 30.300 0.042 0.000 0.987 19 R HN -0.193 nan 8.270 nan 0.000 0.452 20 V N 4.802 124.765 119.914 0.082 0.000 2.376 20 V HA 0.279 4.399 4.120 -0.000 0.000 0.287 20 V C -0.185 175.938 176.094 0.049 0.000 1.015 20 V CA -0.697 61.656 62.300 0.087 0.000 0.834 20 V CB 1.561 33.476 31.823 0.154 0.000 1.001 20 V HN 0.995 nan 8.190 nan 0.000 0.428 21 T N 2.277 116.855 114.554 0.040 0.000 2.888 21 T HA 0.683 5.033 4.350 -0.000 0.000 0.284 21 T C -0.294 174.408 174.700 0.004 0.000 1.017 21 T CA -0.692 61.425 62.100 0.028 0.000 1.022 21 T CB 1.950 70.853 68.868 0.060 0.000 1.013 21 T HN 0.568 nan 8.240 nan 0.000 0.465 22 M N 2.796 122.379 119.600 -0.027 0.000 2.103 22 M HA 0.307 4.787 4.480 -0.000 0.000 0.350 22 M C 0.167 176.517 176.300 0.082 0.000 1.100 22 M CA 0.072 55.369 55.300 -0.006 0.000 1.042 22 M CB -0.651 31.892 32.600 -0.094 0.000 1.368 22 M HN 1.073 nan 8.290 nan 0.000 0.404 23 E N 1.823 122.066 120.200 0.072 0.000 3.211 23 E HA -0.398 3.952 4.350 -0.000 0.000 0.393 23 E C 0.336 176.994 176.600 0.096 0.000 1.515 23 E CA 2.617 59.066 56.400 0.081 0.000 1.385 23 E CB -0.777 28.972 29.700 0.081 0.000 1.616 23 E HN 1.028 nan 8.360 nan 0.000 0.489 24 N N 0.332 119.096 118.700 0.107 0.000 2.463 24 N HA -0.021 4.719 4.740 -0.000 0.000 0.181 24 N C 0.351 175.948 175.510 0.146 0.000 1.078 24 N CA 0.199 53.303 53.050 0.091 0.000 0.902 24 N CB 0.096 38.611 38.487 0.046 0.000 0.970 24 N HN 0.117 nan 8.380 nan 0.000 0.451 25 F N 2.368 122.313 119.950 -0.008 0.000 2.438 25 F HA 0.365 4.891 4.527 -0.000 0.000 0.360 25 F C -0.224 175.558 175.800 -0.030 0.000 1.118 25 F CA -2.202 55.786 58.000 -0.021 0.000 1.164 25 F CB 0.040 39.027 39.000 -0.022 0.000 1.131 25 F HN -0.050 nan 8.300 nan 0.000 0.527 26 I N 8.614 129.434 120.570 0.417 0.000 2.293 26 I HA 0.001 4.171 4.170 -0.000 0.000 0.299 26 I C 1.263 177.426 176.117 0.076 0.000 1.153 26 I CA 0.159 61.563 61.300 0.175 0.000 1.302 26 I CB 0.414 38.482 38.000 0.112 0.000 1.460 26 I HN 0.723 nan 8.210 nan 0.000 0.552 27 M N 3.993 123.482 119.600 -0.185 0.000 2.123 27 M HA -0.018 4.462 4.480 -0.000 0.000 0.263 27 M C 0.341 176.245 176.300 -0.660 0.000 1.069 27 M CA 1.439 56.414 55.300 -0.541 0.000 1.133 27 M CB 0.155 32.352 32.600 -0.671 0.000 1.356 27 M HN 0.452 nan 8.290 nan 0.000 0.415 28 H N -0.374 118.685 119.070 -0.018 0.000 2.744 28 H HA 0.273 4.829 4.556 -0.000 0.000 0.339 28 H C -0.169 175.166 175.328 0.012 0.000 1.004 28 H CA -0.381 55.666 56.048 -0.002 0.000 1.257 28 H CB 1.093 30.849 29.762 -0.011 0.000 1.552 28 H HN 0.147 nan 8.280 nan 0.000 0.522 29 K N 1.112 121.578 120.400 0.110 0.000 2.305 29 K HA 0.071 4.391 4.320 -0.000 0.000 0.199 29 K C 0.050 176.687 176.600 0.062 0.000 1.047 29 K CA 0.508 56.836 56.287 0.069 0.000 0.976 29 K CB 0.531 33.059 32.500 0.047 0.000 0.765 29 K HN 0.336 nan 8.250 nan 0.000 0.474 30 N N 1.448 120.191 118.700 0.072 0.000 2.813 30 N HA 0.129 4.869 4.740 -0.000 0.000 0.282 30 N C -0.476 175.049 175.510 0.025 0.000 1.748 30 N CA -0.108 52.964 53.050 0.037 0.000 0.860 30 N CB 1.577 40.076 38.487 0.020 0.000 1.204 30 N HN 0.090 nan 8.380 nan 0.000 0.490 31 G N 0.285 109.105 108.800 0.033 0.000 2.562 31 G HA2 0.284 4.244 3.960 -0.000 0.000 0.275 31 G HA3 0.284 4.244 3.960 -0.000 0.000 0.275 31 G C -0.301 174.595 174.900 -0.008 0.000 1.196 31 G CA -0.300 44.806 45.100 0.010 0.000 0.908 31 G HN 0.162 nan 8.290 nan 0.000 0.524 32 K N -0.241 120.155 120.400 -0.007 0.000 2.292 32 K HA 0.399 4.719 4.320 -0.000 0.000 0.257 32 K C -0.091 176.469 176.600 -0.067 0.000 0.940 32 K CA -0.580 55.635 56.287 -0.121 0.000 0.811 32 K CB 1.074 33.437 32.500 -0.228 0.000 1.120 32 K HN 0.435 nan 8.250 nan 0.000 0.428 33 K N 2.995 123.314 120.400 -0.135 0.000 2.477 33 K HA 0.147 4.467 4.320 -0.000 0.000 0.208 33 K C -0.637 175.993 176.600 0.050 0.000 1.117 33 K CA -0.334 55.999 56.287 0.077 0.000 1.039 33 K CB 0.657 33.202 32.500 0.074 0.000 0.937 33 K HN 0.253 nan 8.250 nan 0.000 0.570 34 L N 0.738 121.786 121.223 -0.292 0.000 2.356 34 L HA 0.575 4.915 4.340 -0.000 0.000 0.277 34 L C -1.681 174.919 176.870 -0.449 0.000 0.996 34 L CA -0.511 54.234 54.840 -0.158 0.000 0.822 34 L CB 0.826 42.839 42.059 -0.077 0.000 1.256 34 L HN -0.111 nan 8.230 nan 0.000 0.413 35 F N 2.446 122.436 119.950 0.066 0.000 2.591 35 F HA 0.448 4.975 4.527 -0.000 0.000 0.309 35 F C -0.252 175.457 175.800 -0.153 0.000 1.098 35 F CA -0.546 57.441 58.000 -0.022 0.000 0.937 35 F CB 2.017 40.991 39.000 -0.044 0.000 1.250 35 F HN 0.507 nan 8.300 nan 0.000 0.447 36 Q N 3.506 123.152 119.800 -0.256 0.000 2.288 36 Q HA 0.437 4.777 4.340 -0.000 0.000 0.258 36 Q C 0.169 176.028 176.000 -0.235 0.000 0.957 36 Q CA -0.042 55.349 55.803 -0.687 0.000 0.919 36 Q CB 0.911 29.018 28.738 -1.051 0.000 1.185 36 Q HN 0.841 nan 8.270 nan 0.000 0.408 37 I N -0.632 119.834 120.570 -0.172 0.000 4.456 37 I HA 0.542 4.712 4.170 -0.000 0.000 0.329 37 I C -0.136 175.937 176.117 -0.075 0.000 1.313 37 I CA -0.316 60.934 61.300 -0.085 0.000 1.205 37 I CB 0.809 38.782 38.000 -0.046 0.000 1.179 37 I HN 0.410 nan 8.210 nan 0.000 0.419 38 D N -0.132 120.216 120.400 -0.086 0.000 2.677 38 D HA 0.289 4.929 4.640 -0.000 0.000 0.298 38 D C 0.704 176.955 176.300 -0.081 0.000 1.250 38 D CA -0.080 53.891 54.000 -0.048 0.000 0.888 38 D CB 1.920 42.726 40.800 0.010 0.000 1.397 38 D HN -0.128 nan 8.370 nan 0.000 0.461 39 T N -0.178 114.329 114.554 -0.078 0.000 2.665 39 T HA -0.164 4.186 4.350 -0.000 0.000 0.268 39 T C 0.826 175.261 174.700 -0.440 0.000 1.035 39 T CA 1.593 63.524 62.100 -0.282 0.000 1.151 39 T CB -0.313 68.379 68.868 -0.295 0.000 0.862 39 T HN 0.393 nan 8.240 nan 0.000 0.438 40 Y N 1.046 121.396 120.300 0.084 0.000 2.734 40 Y HA 0.403 4.953 4.550 -0.000 0.000 0.278 40 Y C 0.175 176.158 175.900 0.139 0.000 1.108 40 Y CA -0.698 57.476 58.100 0.124 0.000 1.211 40 Y CB 0.261 38.781 38.460 0.100 0.000 1.182 40 Y HN -0.020 nan 8.280 nan 0.000 0.547 41 T N 0.012 114.683 114.554 0.196 0.000 2.921 41 T HA 0.688 5.038 4.350 -0.000 0.000 0.297 41 T C 0.147 174.917 174.700 0.115 0.000 1.013 41 T CA -0.814 61.383 62.100 0.162 0.000 0.990 41 T CB 1.774 70.697 68.868 0.092 0.000 1.023 41 T HN 0.382 nan 8.240 nan 0.000 0.447 42 G N 1.631 110.558 108.800 0.212 0.000 2.498 42 G HA2 0.775 4.735 3.960 -0.000 0.000 0.312 42 G HA3 0.775 4.735 3.960 -0.000 0.000 0.312 42 G C -1.431 173.575 174.900 0.177 0.000 1.230 42 G CA -0.753 44.482 45.100 0.225 0.000 0.968 42 G HN 0.689 nan 8.290 nan 0.000 0.481 43 M N 1.407 121.115 119.600 0.180 0.000 2.386 43 M HA 0.507 4.987 4.480 -0.000 0.000 0.293 43 M C -0.254 176.173 176.300 0.212 0.000 1.120 43 M CA -0.649 54.747 55.300 0.160 0.000 0.909 43 M CB 2.436 35.096 32.600 0.099 0.000 1.661 43 M HN 0.710 nan 8.290 nan 0.000 0.452 44 T N 2.583 117.235 114.554 0.164 0.000 2.925 44 T HA 0.788 5.138 4.350 -0.000 0.000 0.285 44 T C -0.376 174.409 174.700 0.140 0.000 1.021 44 T CA -0.827 61.371 62.100 0.163 0.000 1.042 44 T CB 1.204 70.139 68.868 0.111 0.000 1.037 44 T HN 0.675 nan 8.240 nan 0.000 0.481 45 I N -0.497 120.167 120.570 0.156 0.000 2.569 45 I HA 0.931 5.101 4.170 -0.000 0.000 0.296 45 I C -0.602 175.571 176.117 0.092 0.000 1.028 45 I CA -1.473 59.893 61.300 0.110 0.000 1.082 45 I CB 1.771 39.839 38.000 0.113 0.000 1.264 45 I HN 0.988 nan 8.210 nan 0.000 0.429 46 A N 3.556 126.419 122.820 0.071 0.000 2.587 46 A HA 1.004 5.324 4.320 -0.000 0.000 0.293 46 A C -0.013 177.606 177.584 0.057 0.000 1.087 46 A CA -0.114 51.963 52.037 0.067 0.000 0.692 46 A CB 1.115 20.157 19.000 0.069 0.000 1.291 46 A HN 2.086 nan 8.150 nan 0.000 0.407 47 G N -0.827 108.006 108.800 0.055 0.000 2.451 47 G HA2 0.303 4.263 3.960 -0.000 0.000 0.208 47 G HA3 0.303 4.263 3.960 -0.000 0.000 0.208 47 G C -0.559 174.367 174.900 0.043 0.000 1.248 47 G CA -0.193 44.936 45.100 0.048 0.000 0.989 47 G HN 2.021 nan 8.290 nan 0.000 0.559 48 L N 1.036 122.283 121.223 0.039 0.000 2.534 48 L HA 0.403 4.743 4.340 -0.000 0.000 0.271 48 L C 1.928 178.814 176.870 0.026 0.000 1.178 48 L CA 0.757 55.615 54.840 0.031 0.000 0.907 48 L CB 1.132 43.206 42.059 0.025 0.000 1.164 48 L HN 0.728 nan 8.230 nan 0.000 0.482 49 V N 5.309 125.236 119.914 0.022 0.000 2.287 49 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 49 V C 2.141 178.232 176.094 -0.005 0.000 1.053 49 V CA 2.255 64.565 62.300 0.017 0.000 1.027 49 V CB -1.358 30.479 31.823 0.022 0.000 0.646 49 V HN 1.057 nan 8.190 nan 0.000 0.447 50 G N -0.458 108.337 108.800 -0.008 0.000 2.418 50 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.217 50 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.217 50 G C 1.235 176.119 174.900 -0.027 0.000 1.158 50 G CA 1.032 46.117 45.100 -0.024 0.000 0.771 50 G HN 0.501 nan 8.290 nan 0.000 0.545 51 D N 1.142 121.549 120.400 0.012 0.000 2.092 51 D HA -0.089 4.551 4.640 -0.000 0.000 0.193 51 D C 2.853 179.154 176.300 0.001 0.000 0.994 51 D CA 1.454 55.504 54.000 0.084 0.000 0.828 51 D CB -0.629 40.265 40.800 0.156 0.000 0.963 51 D HN 0.294 nan 8.370 nan 0.000 0.450 52 A N 0.753 123.558 122.820 -0.025 0.000 1.908 52 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 52 A C 2.156 179.635 177.584 -0.175 0.000 1.181 52 A CA 1.728 53.717 52.037 -0.080 0.000 0.627 52 A CB -0.677 18.309 19.000 -0.024 0.000 0.818 52 A HN 0.254 nan 8.150 nan 0.000 0.445 53 Q N -0.657 119.047 119.800 -0.161 0.000 2.050 53 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 53 Q C 2.178 178.017 176.000 -0.267 0.000 0.980 53 Q CA 1.583 57.250 55.803 -0.227 0.000 0.840 53 Q CB -0.431 28.223 28.738 -0.139 0.000 0.898 53 Q HN 0.453 nan 8.270 nan 0.000 0.424 54 V N 1.456 121.218 119.914 -0.253 0.000 2.278 54 V HA -0.308 3.812 4.120 -0.000 0.000 0.251 54 V C 2.239 177.977 176.094 -0.593 0.000 1.062 54 V CA 1.760 63.813 62.300 -0.412 0.000 1.038 54 V CB -0.537 31.065 31.823 -0.368 0.000 0.646 54 V HN 0.371 nan 8.190 nan 0.000 0.447 55 L N -0.838 120.105 121.223 -0.467 0.000 2.083 55 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 55 L C 2.442 179.145 176.870 -0.279 0.000 1.083 55 L CA 1.145 55.737 54.840 -0.414 0.000 0.752 55 L CB -0.552 41.270 42.059 -0.396 0.000 0.899 55 L HN 0.216 nan 8.230 nan 0.000 0.433 56 V N -0.122 119.595 119.914 -0.328 0.000 2.343 56 V HA -0.277 3.843 4.120 -0.000 0.000 0.247 56 V C 2.603 178.546 176.094 -0.251 0.000 1.051 56 V CA 1.716 63.795 62.300 -0.369 0.000 1.036 56 V CB -0.598 30.783 31.823 -0.736 0.000 0.654 56 V HN 0.431 nan 8.190 nan 0.000 0.451 57 R N -1.169 119.201 120.500 -0.217 0.000 2.081 57 R HA -0.148 4.192 4.340 -0.000 0.000 0.235 57 R C 2.347 178.687 176.300 0.067 0.000 1.131 57 R CA 1.894 57.947 56.100 -0.080 0.000 0.960 57 R CB -0.515 29.751 30.300 -0.056 0.000 0.856 57 R HN 0.555 nan 8.270 nan 0.000 0.436 58 Y N -0.133 120.096 120.300 -0.117 0.000 2.224 58 Y HA -0.208 4.342 4.550 -0.000 0.000 0.289 58 Y C 2.547 178.386 175.900 -0.100 0.000 1.146 58 Y CA 0.197 58.237 58.100 -0.099 0.000 1.182 58 Y CB 0.054 38.444 38.460 -0.117 0.000 0.983 58 Y HN 0.040 nan 8.280 nan 0.000 0.524 59 M N -0.028 119.596 119.600 0.040 0.000 2.193 59 M HA -0.129 4.351 4.480 -0.000 0.000 0.265 59 M C 1.890 178.171 176.300 -0.032 0.000 1.071 59 M CA 1.393 56.677 55.300 -0.026 0.000 1.140 59 M CB -0.852 31.709 32.600 -0.064 0.000 1.369 59 M HN 0.120 nan 8.290 nan 0.000 0.423 60 K N 0.472 120.848 120.400 -0.039 0.000 2.009 60 K HA -0.120 4.200 4.320 -0.000 0.000 0.210 60 K C 2.132 178.724 176.600 -0.013 0.000 1.049 60 K CA 1.727 57.994 56.287 -0.034 0.000 0.929 60 K CB -0.350 32.125 32.500 -0.042 0.000 0.714 60 K HN 0.280 nan 8.250 nan 0.000 0.440 61 A N 1.545 124.365 122.820 -0.001 0.000 1.859 61 A HA -0.289 4.031 4.320 -0.000 0.000 0.217 61 A C 2.141 179.724 177.584 -0.001 0.000 1.198 61 A CA 2.284 54.321 52.037 0.001 0.000 0.629 61 A CB -0.622 18.380 19.000 0.004 0.000 0.830 61 A HN 0.389 nan 8.150 nan 0.000 0.446 62 E N 0.052 120.247 120.200 -0.008 0.000 2.107 62 E HA -0.053 4.297 4.350 -0.000 0.000 0.191 62 E C 1.852 178.472 176.600 0.032 0.000 0.982 62 E CA 1.016 57.416 56.400 -0.000 0.000 0.809 62 E CB -0.390 29.294 29.700 -0.028 0.000 0.756 62 E HN 0.572 nan 8.360 nan 0.000 0.459 63 L N 0.419 121.644 121.223 0.004 0.000 2.093 63 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 63 L C 2.643 179.553 176.870 0.066 0.000 1.085 63 L CA 1.770 56.618 54.840 0.013 0.000 0.755 63 L CB -0.596 41.446 42.059 -0.029 0.000 0.904 63 L HN 0.331 nan 8.230 nan 0.000 0.435 64 E N 0.682 120.905 120.200 0.038 0.000 2.051 64 E HA -0.274 4.076 4.350 -0.000 0.000 0.192 64 E C 2.248 178.879 176.600 0.052 0.000 0.991 64 E CA 1.169 57.592 56.400 0.038 0.000 0.799 64 E CB -0.004 29.705 29.700 0.014 0.000 0.748 64 E HN 0.273 nan 8.360 nan 0.000 0.449 65 L N 0.287 121.541 121.223 0.050 0.000 2.046 65 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 65 L C 2.245 179.154 176.870 0.066 0.000 1.077 65 L CA 1.878 56.743 54.840 0.041 0.000 0.747 65 L CB -0.857 41.217 42.059 0.024 0.000 0.896 65 L HN 0.269 nan 8.230 nan 0.000 0.432 66 Y N 0.415 120.702 120.300 -0.020 0.000 2.181 66 Y HA -0.260 4.290 4.550 -0.000 0.000 0.288 66 Y C 2.902 178.798 175.900 -0.007 0.000 1.146 66 Y CA 2.303 60.393 58.100 -0.017 0.000 1.164 66 Y CB -0.282 38.166 38.460 -0.020 0.000 0.982 66 Y HN 0.235 nan 8.280 nan 0.000 0.515 67 R N -0.195 120.439 120.500 0.224 0.000 2.075 67 R HA -0.147 4.192 4.340 -0.000 0.000 0.232 67 R C 1.925 178.243 176.300 0.030 0.000 1.126 67 R CA 1.559 57.745 56.100 0.144 0.000 0.963 67 R CB -0.542 29.843 30.300 0.142 0.000 0.858 67 R HN 0.384 nan 8.270 nan 0.000 0.435 68 L N 1.527 122.760 121.223 0.016 0.000 2.042 68 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 68 L C 2.463 179.303 176.870 -0.051 0.000 1.076 68 L CA 1.805 56.638 54.840 -0.011 0.000 0.749 68 L CB -0.884 41.172 42.059 -0.006 0.000 0.893 68 L HN 0.262 nan 8.230 nan 0.000 0.432 69 Q N -1.539 118.204 119.800 -0.095 0.000 2.096 69 Q HA -0.128 4.212 4.340 -0.000 0.000 0.197 69 Q C 2.163 178.051 176.000 -0.188 0.000 0.964 69 Q CA 1.119 56.835 55.803 -0.144 0.000 0.838 69 Q CB 0.070 28.693 28.738 -0.192 0.000 0.906 69 Q HN 0.224 nan 8.270 nan 0.000 0.444 70 R N -0.237 120.100 120.500 -0.271 0.000 2.254 70 R HA 0.167 4.507 4.340 -0.000 0.000 0.195 70 R C 0.202 176.444 176.300 -0.097 0.000 0.957 70 R CA 0.290 56.240 56.100 -0.251 0.000 1.024 70 R CB 0.286 30.320 30.300 -0.443 0.000 0.952 70 R HN 0.108 nan 8.270 nan 0.000 0.484 71 R N -1.433 119.036 120.500 -0.053 0.000 3.989 71 R HA -0.141 4.199 4.340 -0.000 0.000 0.377 71 R C -0.532 175.786 176.300 0.030 0.000 1.158 71 R CA 1.020 57.117 56.100 -0.005 0.000 1.035 71 R CB -2.541 27.753 30.300 -0.010 0.000 1.557 71 R HN 0.235 nan 8.270 nan 0.000 0.551 72 V N -3.635 116.310 119.914 0.053 0.000 3.130 72 V HA 0.536 4.656 4.120 -0.000 0.000 0.310 72 V C 0.001 176.207 176.094 0.187 0.000 1.158 72 V CA -1.346 61.017 62.300 0.105 0.000 1.029 72 V CB 2.248 34.127 31.823 0.093 0.000 1.057 72 V HN 0.140 nan 8.190 nan 0.000 0.436 73 N N 1.723 120.531 118.700 0.179 0.000 2.518 73 N HA 0.397 5.137 4.740 -0.000 0.000 0.266 73 N C -0.083 175.527 175.510 0.166 0.000 1.196 73 N CA -0.306 52.857 53.050 0.188 0.000 0.947 73 N CB 0.815 39.414 38.487 0.185 0.000 1.098 73 N HN 0.923 nan 8.380 nan 0.000 0.450 74 M N 2.965 122.587 119.600 0.036 0.000 2.284 74 M HA 0.067 4.547 4.480 -0.000 0.000 0.351 74 M C -2.165 174.060 176.300 -0.125 0.000 1.443 74 M CA -0.896 54.223 55.300 -0.302 0.000 1.031 74 M CB 0.437 32.613 32.600 -0.707 0.000 1.893 74 M HN 0.326 nan 8.290 nan 0.000 0.456 75 P HA -0.071 nan 4.420 nan 0.000 0.266 75 P C 0.579 177.804 177.300 -0.126 0.000 1.193 75 P CA -0.261 62.800 63.100 -0.065 0.000 0.770 75 P CB 0.321 31.983 31.700 -0.063 0.000 0.836 76 I N 1.845 122.371 120.570 -0.075 0.000 2.226 76 I HA -0.198 3.972 4.170 -0.000 0.000 0.245 76 I C 2.020 177.908 176.117 -0.383 0.000 1.100 76 I CA 1.664 62.906 61.300 -0.096 0.000 1.374 76 I CB -1.460 36.633 38.000 0.155 0.000 1.057 76 I HN 0.549 nan 8.210 nan 0.000 0.413 77 E N 0.939 120.876 120.200 -0.438 0.000 2.160 77 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 77 E C 2.264 178.565 176.600 -0.499 0.000 0.991 77 E CA 1.409 57.427 56.400 -0.636 0.000 0.810 77 E CB 0.076 29.607 29.700 -0.281 0.000 0.742 77 E HN 0.489 nan 8.360 nan 0.000 0.466 78 A N -0.075 122.545 122.820 -0.333 0.000 1.970 78 A HA -0.057 4.263 4.320 -0.000 0.000 0.216 78 A C 2.305 179.710 177.584 -0.298 0.000 1.170 78 A CA 0.859 52.732 52.037 -0.273 0.000 0.645 78 A CB -0.261 18.591 19.000 -0.246 0.000 0.816 78 A HN 0.188 nan 8.150 nan 0.000 0.447 79 V N 0.019 119.746 119.914 -0.312 0.000 2.295 79 V HA -0.254 3.865 4.120 -0.000 0.000 0.246 79 V C 3.032 178.966 176.094 -0.267 0.000 1.049 79 V CA 2.031 64.173 62.300 -0.262 0.000 1.024 79 V CB -1.210 30.494 31.823 -0.198 0.000 0.648 79 V HN 0.581 nan 8.190 nan 0.000 0.447 80 A N -0.541 122.039 122.820 -0.400 0.000 1.930 80 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 80 A C 2.379 179.799 177.584 -0.274 0.000 1.175 80 A CA 2.228 54.032 52.037 -0.388 0.000 0.627 80 A CB -0.832 17.711 19.000 -0.762 0.000 0.815 80 A HN 0.498 nan 8.150 nan 0.000 0.443 81 T N 0.146 114.528 114.554 -0.286 0.000 2.777 81 T HA -0.113 4.237 4.350 -0.000 0.000 0.266 81 T C 1.843 176.464 174.700 -0.132 0.000 1.040 81 T CA 1.466 63.458 62.100 -0.180 0.000 1.141 81 T CB -0.349 68.419 68.868 -0.167 0.000 0.868 81 T HN 0.328 nan 8.240 nan 0.000 0.444 82 L N 0.983 122.117 121.223 -0.148 0.000 1.989 82 L HA 0.026 4.366 4.340 -0.000 0.000 0.211 82 L C 2.182 178.996 176.870 -0.094 0.000 1.071 82 L CA 1.646 56.419 54.840 -0.113 0.000 0.749 82 L CB -0.755 41.225 42.059 -0.132 0.000 0.890 82 L HN 0.225 nan 8.230 nan 0.000 0.431 83 L N -0.918 120.238 121.223 -0.112 0.000 2.083 83 L HA -0.211 4.129 4.340 -0.000 0.000 0.209 83 L C 2.762 179.591 176.870 -0.069 0.000 1.083 83 L CA 1.544 56.327 54.840 -0.095 0.000 0.752 83 L CB -0.590 41.408 42.059 -0.102 0.000 0.899 83 L HN 0.527 nan 8.230 nan 0.000 0.433 84 S N -0.102 115.556 115.700 -0.070 0.000 2.383 84 S HA -0.173 4.297 4.470 -0.000 0.000 0.227 84 S C 1.852 176.435 174.600 -0.029 0.000 1.026 84 S CA 1.361 59.534 58.200 -0.045 0.000 0.981 84 S CB -0.252 62.916 63.200 -0.053 0.000 0.818 84 S HN 0.432 nan 8.310 nan 0.000 0.472 85 N N 1.216 119.896 118.700 -0.034 0.000 2.120 85 N HA -0.012 4.728 4.740 -0.000 0.000 0.188 85 N C 1.822 177.335 175.510 0.005 0.000 1.024 85 N CA 1.588 54.628 53.050 -0.016 0.000 0.852 85 N CB -0.505 37.969 38.487 -0.021 0.000 1.003 85 N HN 0.499 nan 8.380 nan 0.000 0.424 86 M N 0.343 119.947 119.600 0.005 0.000 2.117 86 M HA -0.066 4.414 4.480 -0.000 0.000 0.262 86 M C 1.923 178.290 176.300 0.111 0.000 1.065 86 M CA 1.213 56.541 55.300 0.047 0.000 1.114 86 M CB -0.114 32.492 32.600 0.010 0.000 1.361 86 M HN 0.075 nan 8.290 nan 0.000 0.408 87 L N -0.824 120.446 121.223 0.078 0.000 2.131 87 L HA -0.175 4.165 4.340 -0.000 0.000 0.206 87 L C 2.309 179.224 176.870 0.074 0.000 1.087 87 L CA 0.964 55.887 54.840 0.137 0.000 0.767 87 L CB -1.090 41.015 42.059 0.076 0.000 0.917 87 L HN 0.483 nan 8.230 nan 0.000 0.441 88 N N 0.663 119.378 118.700 0.024 0.000 2.166 88 N HA -0.220 4.520 4.740 -0.000 0.000 0.186 88 N C 1.784 177.289 175.510 -0.009 0.000 1.019 88 N CA 1.295 54.336 53.050 -0.014 0.000 0.856 88 N CB 0.104 38.579 38.487 -0.020 0.000 0.993 88 N HN 0.444 nan 8.380 nan 0.000 0.426 89 Q N 0.022 119.838 119.800 0.026 0.000 2.291 89 Q HA -0.084 4.256 4.340 -0.000 0.000 0.206 89 Q C 1.354 177.377 176.000 0.039 0.000 0.976 89 Q CA 1.133 56.957 55.803 0.035 0.000 0.875 89 Q CB 0.185 28.952 28.738 0.048 0.000 0.927 89 Q HN 0.389 nan 8.270 nan 0.000 0.450 90 V N -1.998 117.941 119.914 0.041 0.000 2.940 90 V HA 0.157 4.277 4.120 -0.000 0.000 0.366 90 V C 1.099 177.172 176.094 -0.035 0.000 1.353 90 V CA -0.305 62.003 62.300 0.014 0.000 1.232 90 V CB -0.063 31.754 31.823 -0.010 0.000 1.278 90 V HN 0.207 nan 8.190 nan 0.000 0.546 91 K N -0.579 119.759 120.400 -0.104 0.000 2.360 91 K HA -0.096 4.224 4.320 -0.000 0.000 0.201 91 K C 1.316 177.748 176.600 -0.280 0.000 1.046 91 K CA 1.896 58.051 56.287 -0.221 0.000 0.945 91 K CB -0.505 31.783 32.500 -0.352 0.000 0.750 91 K HN 0.593 nan 8.250 nan 0.000 0.464 92 Y N 0.145 120.440 120.300 -0.008 0.000 2.478 92 Y HA 0.251 4.801 4.550 -0.000 0.000 0.261 92 Y C 0.918 176.801 175.900 -0.029 0.000 1.127 92 Y CA -0.385 57.706 58.100 -0.014 0.000 1.288 92 Y CB 0.681 39.135 38.460 -0.010 0.000 1.084 92 Y HN -0.013 nan 8.280 nan 0.000 0.530 93 M N 2.086 121.721 119.600 0.058 0.000 2.944 93 M HA 0.301 4.781 4.480 -0.000 0.000 0.235 93 M C -2.995 173.237 176.300 -0.113 0.000 1.188 93 M CA -1.495 53.793 55.300 -0.020 0.000 0.688 93 M CB 0.205 32.788 32.600 -0.028 0.000 1.406 93 M HN -0.139 nan 8.290 nan 0.000 0.479 94 P HA 0.220 nan 4.420 nan 0.000 0.276 94 P C -0.964 176.227 177.300 -0.182 0.000 1.244 94 P CA -0.201 62.835 63.100 -0.108 0.000 0.801 94 P CB 0.587 32.267 31.700 -0.035 0.000 1.006 95 Y N 0.766 121.055 120.300 -0.017 0.000 2.569 95 Y HA 0.079 4.629 4.550 -0.000 0.000 0.332 95 Y C 1.548 177.437 175.900 -0.019 0.000 1.120 95 Y CA 0.125 58.210 58.100 -0.025 0.000 1.416 95 Y CB -0.004 38.437 38.460 -0.031 0.000 1.210 95 Y HN 0.057 nan 8.280 nan 0.000 0.528 96 M N 6.475 126.134 119.600 0.098 0.000 3.396 96 M HA 0.302 4.782 4.480 -0.000 0.000 0.255 96 M C -0.898 175.443 176.300 0.068 0.000 1.398 96 M CA -0.369 54.968 55.300 0.062 0.000 1.554 96 M CB -0.828 31.791 32.600 0.033 0.000 1.070 96 M HN 0.429 nan 8.290 nan 0.000 0.587 97 V N -0.242 119.717 119.914 0.076 0.000 3.007 97 V HA 0.609 4.728 4.120 -0.000 0.000 0.311 97 V C -1.136 174.988 176.094 0.050 0.000 1.120 97 V CA -0.893 61.443 62.300 0.059 0.000 0.980 97 V CB 2.367 34.219 31.823 0.049 0.000 1.033 97 V HN 0.642 nan 8.190 nan 0.000 0.429 98 Q N 2.693 122.523 119.800 0.049 0.000 2.333 98 Q HA 0.794 5.134 4.340 -0.000 0.000 0.267 98 Q C -1.379 174.651 176.000 0.051 0.000 1.012 98 Q CA -0.581 55.253 55.803 0.051 0.000 0.824 98 Q CB 2.640 31.414 28.738 0.061 0.000 1.290 98 Q HN 0.761 nan 8.270 nan 0.000 0.449 99 L N 2.584 123.837 121.223 0.049 0.000 2.354 99 L HA 0.619 4.959 4.340 -0.000 0.000 0.269 99 L C -0.881 176.033 176.870 0.074 0.000 1.005 99 L CA -0.875 53.995 54.840 0.050 0.000 0.819 99 L CB 1.529 43.600 42.059 0.020 0.000 1.311 99 L HN 0.384 nan 8.230 nan 0.000 0.423 100 L N 2.658 123.933 121.223 0.087 0.000 2.341 100 L HA 0.613 4.953 4.340 -0.000 0.000 0.278 100 L C -0.836 176.107 176.870 0.121 0.000 1.005 100 L CA -0.842 54.062 54.840 0.108 0.000 0.818 100 L CB 2.251 44.370 42.059 0.100 0.000 1.259 100 L HN 0.252 nan 8.230 nan 0.000 0.418 101 V N 2.073 122.080 119.914 0.154 0.000 2.384 101 V HA 0.726 4.846 4.120 -0.000 0.000 0.287 101 V C 0.351 176.581 176.094 0.226 0.000 1.020 101 V CA -0.355 62.041 62.300 0.160 0.000 0.850 101 V CB 1.612 33.500 31.823 0.108 0.000 0.987 101 V HN 0.889 nan 8.190 nan 0.000 0.436 102 G N 2.393 111.314 108.800 0.201 0.000 2.524 102 G HA2 0.863 4.822 3.960 -0.000 0.000 0.310 102 G HA3 0.863 4.822 3.960 -0.000 0.000 0.310 102 G C -0.396 174.640 174.900 0.227 0.000 1.279 102 G CA -0.169 45.062 45.100 0.218 0.000 0.974 102 G HN 1.160 nan 8.290 nan 0.000 0.484 103 G N -0.483 108.464 108.800 0.245 0.000 2.430 103 G HA2 0.473 4.433 3.960 -0.000 0.000 0.300 103 G HA3 0.473 4.433 3.960 -0.000 0.000 0.300 103 G C -1.668 173.367 174.900 0.226 0.000 1.330 103 G CA -0.764 44.481 45.100 0.243 0.000 0.813 103 G HN 0.655 nan 8.290 nan 0.000 0.487 104 I N 1.707 122.401 120.570 0.206 0.000 2.406 104 I HA 0.370 4.540 4.170 -0.000 0.000 0.290 104 I C -0.238 175.928 176.117 0.081 0.000 0.999 104 I CA -0.544 60.822 61.300 0.109 0.000 1.124 104 I CB 1.490 39.512 38.000 0.036 0.000 1.289 104 I HN 0.794 nan 8.210 nan 0.000 0.441 105 D N 3.144 123.616 120.400 0.120 0.000 2.818 105 D HA -0.012 4.628 4.640 -0.000 0.000 0.250 105 D C 1.396 177.695 176.300 -0.002 0.000 1.496 105 D CA 0.573 54.604 54.000 0.052 0.000 1.192 105 D CB -0.323 40.543 40.800 0.110 0.000 0.963 105 D HN 0.482 nan 8.370 nan 0.000 0.259 106 T N -2.538 112.048 114.554 0.053 0.000 3.086 106 T HA 0.645 4.995 4.350 -0.000 0.000 0.250 106 T C 0.472 175.171 174.700 -0.002 0.000 1.074 106 T CA 0.051 62.161 62.100 0.017 0.000 0.988 106 T CB -0.114 68.776 68.868 0.037 0.000 0.988 106 T HN 0.540 nan 8.240 nan 0.000 0.530 107 A N 1.248 124.055 122.820 -0.022 0.000 2.608 107 A HA 0.732 5.052 4.320 -0.000 0.000 0.292 107 A C -3.323 174.049 177.584 -0.354 0.000 1.066 107 A CA -1.768 50.168 52.037 -0.167 0.000 0.676 107 A CB 0.852 19.743 19.000 -0.182 0.000 1.277 107 A HN 0.077 nan 8.150 nan 0.000 0.413 108 P HA 0.503 nan 4.420 nan 0.000 0.275 108 P C -1.134 175.845 177.300 -0.535 0.000 1.227 108 P CA 0.302 63.244 63.100 -0.263 0.000 0.781 108 P CB 0.463 32.095 31.700 -0.113 0.000 0.906 109 H N 0.015 119.122 119.070 0.061 0.000 2.894 109 H HA 0.444 5.000 4.556 -0.000 0.000 0.367 109 H C -1.051 174.289 175.328 0.020 0.000 1.144 109 H CA -0.715 55.343 56.048 0.016 0.000 1.180 109 H CB 1.880 31.752 29.762 0.183 0.000 1.758 109 H HN 0.074 nan 8.280 nan 0.000 0.541 110 V N 3.733 123.640 119.914 -0.012 0.000 2.487 110 V HA 0.341 4.461 4.120 -0.000 0.000 0.298 110 V C -0.844 175.135 176.094 -0.190 0.000 1.028 110 V CA -0.574 61.728 62.300 0.003 0.000 0.860 110 V CB 1.361 33.183 31.823 -0.001 0.000 0.991 110 V HN 0.487 nan 8.190 nan 0.000 0.427 111 F N 2.202 122.186 119.950 0.057 0.000 2.507 111 F HA 0.589 5.116 4.527 -0.000 0.000 0.325 111 F C 0.461 176.278 175.800 0.029 0.000 1.116 111 F CA -0.344 57.674 58.000 0.030 0.000 0.930 111 F CB 2.284 41.290 39.000 0.010 0.000 1.146 111 F HN 0.396 nan 8.300 nan 0.000 0.447 112 S N 4.197 120.012 115.700 0.193 0.000 2.437 112 S HA 0.807 5.277 4.470 -0.000 0.000 0.305 112 S C -0.833 173.840 174.600 0.122 0.000 1.109 112 S CA -0.403 57.875 58.200 0.131 0.000 1.099 112 S CB 0.246 63.502 63.200 0.093 0.000 1.004 112 S HN 0.467 nan 8.310 nan 0.000 0.475 113 I N 4.147 124.771 120.570 0.090 0.000 2.499 113 I HA 0.375 4.544 4.170 -0.000 0.000 0.288 113 I C -0.692 175.450 176.117 0.042 0.000 1.048 113 I CA -0.867 60.467 61.300 0.057 0.000 1.062 113 I CB 2.134 40.153 38.000 0.031 0.000 1.238 113 I HN 0.585 nan 8.210 nan 0.000 0.426 114 D N 4.904 125.324 120.400 0.033 0.000 2.440 114 D HA 0.478 5.118 4.640 -0.000 0.000 0.258 114 D C 0.962 177.278 176.300 0.026 0.000 1.092 114 D CA -0.737 53.280 54.000 0.029 0.000 1.016 114 D CB 1.293 42.105 40.800 0.022 0.000 1.141 114 D HN 0.486 nan 8.370 nan 0.000 0.552 115 A N -0.304 122.533 122.820 0.028 0.000 2.172 115 A HA 0.202 4.522 4.320 -0.000 0.000 0.216 115 A C 1.795 179.389 177.584 0.017 0.000 1.154 115 A CA 1.399 53.459 52.037 0.039 0.000 0.701 115 A CB -0.945 18.076 19.000 0.035 0.000 0.789 115 A HN 0.667 nan 8.150 nan 0.000 0.465 116 A N -1.953 120.861 122.820 -0.009 0.000 2.423 116 A HA 0.464 4.784 4.320 -0.000 0.000 0.246 116 A C 1.580 179.149 177.584 -0.025 0.000 1.278 116 A CA 0.932 52.945 52.037 -0.041 0.000 0.903 116 A CB -0.725 18.235 19.000 -0.067 0.000 0.997 116 A HN 1.740 nan 8.150 nan 0.000 0.510 117 G N -1.232 107.566 108.800 -0.003 0.000 2.159 117 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.256 117 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.256 117 G C 0.704 175.602 174.900 -0.004 0.000 0.977 117 G CA 0.146 45.243 45.100 -0.005 0.000 0.652 117 G HN 1.455 nan 8.290 nan 0.000 0.531 118 G N -0.075 108.726 108.800 0.001 0.000 2.343 118 G HA2 0.506 4.466 3.960 -0.000 0.000 0.254 118 G HA3 0.506 4.466 3.960 -0.000 0.000 0.254 118 G C 0.045 174.964 174.900 0.030 0.000 1.277 118 G CA 1.022 46.128 45.100 0.011 0.000 0.909 118 G HN 1.143 nan 8.290 nan 0.000 0.502 119 S N 1.261 116.988 115.700 0.046 0.000 2.647 119 S HA 0.583 5.053 4.470 -0.000 0.000 0.300 119 S C -0.716 173.969 174.600 0.142 0.000 1.129 119 S CA -0.571 57.686 58.200 0.095 0.000 1.029 119 S CB 1.306 64.543 63.200 0.062 0.000 1.007 119 S HN 0.520 nan 8.310 nan 0.000 0.484 120 V N 4.698 124.708 119.914 0.160 0.000 2.577 120 V HA 0.460 4.580 4.120 -0.000 0.000 0.303 120 V C 0.009 176.121 176.094 0.029 0.000 1.042 120 V CA -0.861 61.500 62.300 0.101 0.000 0.872 120 V CB 1.785 33.624 31.823 0.028 0.000 0.998 120 V HN 0.895 nan 8.190 nan 0.000 0.423 121 E N 3.012 123.134 120.200 -0.131 0.000 2.338 121 E HA 0.332 4.682 4.350 -0.000 0.000 0.272 121 E C -1.131 175.288 176.600 -0.302 0.000 1.029 121 E CA -0.013 56.062 56.400 -0.543 0.000 0.872 121 E CB 0.942 30.206 29.700 -0.727 0.000 1.015 121 E HN 0.731 nan 8.360 nan 0.000 0.417 122 D N 2.640 122.855 120.400 -0.310 0.000 2.596 122 D HA 0.186 4.826 4.640 -0.000 0.000 0.262 122 D C 0.697 176.852 176.300 -0.242 0.000 1.210 122 D CA -0.565 53.290 54.000 -0.242 0.000 0.873 122 D CB 1.285 41.959 40.800 -0.210 0.000 1.408 122 D HN 0.406 nan 8.370 nan 0.000 0.441 123 I N 0.469 120.866 120.570 -0.289 0.000 2.439 123 I HA -0.106 4.064 4.170 -0.000 0.000 0.251 123 I C 0.172 176.155 176.117 -0.223 0.000 1.139 123 I CA 1.044 62.200 61.300 -0.240 0.000 1.438 123 I CB -0.010 37.852 38.000 -0.231 0.000 1.085 123 I HN 0.339 nan 8.210 nan 0.000 0.427 124 Y N -1.175 118.978 120.300 -0.245 0.000 2.670 124 Y HA 0.829 5.379 4.550 -0.000 0.000 0.334 124 Y C -0.956 174.854 175.900 -0.151 0.000 1.185 124 Y CA -1.899 56.051 58.100 -0.251 0.000 1.053 124 Y CB 0.724 38.916 38.460 -0.447 0.000 1.298 124 Y HN -0.206 nan 8.280 nan 0.000 0.459 125 A N 0.883 123.775 122.820 0.120 0.000 2.599 125 A HA 0.758 5.078 4.320 -0.000 0.000 0.294 125 A C -1.525 176.006 177.584 -0.088 0.000 1.055 125 A CA -0.102 51.972 52.037 0.062 0.000 0.683 125 A CB 1.369 20.420 19.000 0.084 0.000 1.278 125 A HN 1.358 nan 8.150 nan 0.000 0.412 126 S N -0.527 115.091 115.700 -0.137 0.000 2.564 126 S HA 0.918 5.388 4.470 -0.000 0.000 0.274 126 S C -0.437 174.211 174.600 0.080 0.000 1.124 126 S CA 0.399 58.518 58.200 -0.134 0.000 0.869 126 S CB 1.704 64.663 63.200 -0.401 0.000 1.105 126 S HN 2.117 nan 8.310 nan 0.000 0.472 127 T N -0.112 114.485 114.554 0.073 0.000 2.841 127 T HA 0.919 5.269 4.350 -0.000 0.000 0.296 127 T C 0.316 175.070 174.700 0.090 0.000 1.166 127 T CA -0.084 62.078 62.100 0.102 0.000 1.007 127 T CB 0.743 69.665 68.868 0.089 0.000 1.253 127 T HN 2.080 nan 8.240 nan 0.000 0.511 128 G N 0.556 109.410 108.800 0.090 0.000 2.661 128 G HA2 0.036 3.995 3.960 -0.000 0.000 0.685 128 G HA3 0.036 3.995 3.960 -0.000 0.000 0.685 128 G C 0.685 175.645 174.900 0.100 0.000 1.298 128 G CA 0.430 45.582 45.100 0.088 0.000 0.855 128 G HN 1.893 nan 8.290 nan 0.000 0.560 129 S N -0.892 114.870 115.700 0.103 0.000 2.400 129 S HA 0.027 4.497 4.470 -0.000 0.000 0.232 129 S C 2.473 177.191 174.600 0.196 0.000 1.025 129 S CA 2.064 60.339 58.200 0.126 0.000 0.993 129 S CB -0.367 62.907 63.200 0.123 0.000 0.808 129 S HN 2.137 nan 8.310 nan 0.000 0.478 130 G N 1.668 110.592 108.800 0.208 0.000 2.534 130 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.217 130 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.217 130 G C 1.580 176.664 174.900 0.307 0.000 1.128 130 G CA 0.764 46.060 45.100 0.327 0.000 0.784 130 G HN 0.728 nan 8.290 nan 0.000 0.542 131 S N 1.559 117.361 115.700 0.171 0.000 2.399 131 S HA -0.043 4.427 4.470 -0.000 0.000 0.231 131 S C 0.158 174.864 174.600 0.176 0.000 1.022 131 S CA 1.202 59.491 58.200 0.148 0.000 0.983 131 S CB -0.982 62.331 63.200 0.188 0.000 0.803 131 S HN 0.301 nan 8.310 nan 0.000 0.480 132 P HA 0.010 nan 4.420 nan 0.000 0.217 132 P C 0.966 178.164 177.300 -0.170 0.000 1.150 132 P CA 0.903 63.926 63.100 -0.128 0.000 0.832 132 P CB -0.254 31.199 31.700 -0.412 0.000 0.787 133 F N -0.646 119.356 119.950 0.086 0.000 2.095 133 F HA -0.176 4.351 4.527 -0.000 0.000 0.298 133 F C 2.394 178.211 175.800 0.028 0.000 1.104 133 F CA 1.070 59.100 58.000 0.049 0.000 1.232 133 F CB -1.970 37.047 39.000 0.028 0.000 0.987 133 F HN -0.261 nan 8.300 nan 0.000 0.475 134 V N -0.926 119.086 119.914 0.164 0.000 2.255 134 V HA -0.340 3.780 4.120 -0.000 0.000 0.247 134 V C 2.126 178.177 176.094 -0.072 0.000 1.051 134 V CA 1.891 64.191 62.300 -0.000 0.000 1.018 134 V CB -0.936 30.833 31.823 -0.090 0.000 0.641 134 V HN 0.278 nan 8.190 nan 0.000 0.445 135 Y N 1.313 121.612 120.300 -0.003 0.000 2.256 135 Y HA -0.138 4.412 4.550 -0.000 0.000 0.288 135 Y C 2.444 178.340 175.900 -0.006 0.000 1.155 135 Y CA 1.451 59.552 58.100 0.002 0.000 1.203 135 Y CB -1.055 37.419 38.460 0.024 0.000 0.980 135 Y HN 0.275 nan 8.280 nan 0.000 0.530 136 G N -0.628 108.255 108.800 0.139 0.000 2.433 136 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.216 136 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.216 136 G C 1.827 176.761 174.900 0.056 0.000 1.186 136 G CA 1.378 46.532 45.100 0.091 0.000 0.779 136 G HN 0.265 nan 8.290 nan 0.000 0.543 137 V N 1.149 121.083 119.914 0.034 0.000 2.287 137 V HA -0.156 3.964 4.120 -0.000 0.000 0.248 137 V C 2.938 179.002 176.094 -0.050 0.000 1.053 137 V CA 1.605 63.904 62.300 -0.003 0.000 1.027 137 V CB -0.505 31.312 31.823 -0.010 0.000 0.646 137 V HN 0.335 nan 8.190 nan 0.000 0.447 138 L N -0.662 120.475 121.223 -0.145 0.000 2.056 138 L HA -0.116 4.224 4.340 -0.000 0.000 0.207 138 L C 2.745 179.525 176.870 -0.150 0.000 1.078 138 L CA 1.311 55.961 54.840 -0.317 0.000 0.749 138 L CB -0.741 40.794 42.059 -0.872 0.000 0.901 138 L HN 0.319 nan 8.230 nan 0.000 0.433 139 E N -0.147 120.051 120.200 -0.002 0.000 2.085 139 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 139 E C 2.370 179.026 176.600 0.093 0.000 0.994 139 E CA 1.717 58.192 56.400 0.125 0.000 0.801 139 E CB -0.119 29.668 29.700 0.144 0.000 0.743 139 E HN 0.347 nan 8.360 nan 0.000 0.453 140 S N -0.347 115.386 115.700 0.056 0.000 2.425 140 S HA -0.068 4.402 4.470 -0.000 0.000 0.225 140 S C 1.598 176.224 174.600 0.042 0.000 1.024 140 S CA 0.872 59.100 58.200 0.047 0.000 0.951 140 S CB 0.210 63.432 63.200 0.035 0.000 0.796 140 S HN 0.196 nan 8.310 nan 0.000 0.498 141 Q N -1.328 118.493 119.800 0.035 0.000 2.211 141 Q HA 0.251 4.591 4.340 -0.000 0.000 0.242 141 Q C -0.633 175.385 176.000 0.030 0.000 0.825 141 Q CA -0.341 55.474 55.803 0.020 0.000 0.951 141 Q CB 0.527 29.265 28.738 -0.000 0.000 1.130 141 Q HN 0.649 nan 8.270 nan 0.000 0.496 142 Y N 1.589 121.841 120.300 -0.079 0.000 2.425 142 Y HA 0.224 4.774 4.550 -0.000 0.000 0.331 142 Y C -0.417 175.486 175.900 0.005 0.000 1.157 142 Y CA 0.270 58.328 58.100 -0.070 0.000 1.372 142 Y CB 1.005 39.376 38.460 -0.147 0.000 1.253 142 Y HN -0.200 nan 8.280 nan 0.000 0.536 143 S N 4.756 120.042 115.700 -0.690 0.000 2.521 143 S HA 0.259 4.729 4.470 -0.000 0.000 0.295 143 S C 0.415 174.486 174.600 -0.882 0.000 1.098 143 S CA -0.799 57.070 58.200 -0.552 0.000 0.999 143 S CB 0.979 64.020 63.200 -0.265 0.000 1.034 143 S HN 0.860 nan 8.310 nan 0.000 0.483 144 E N 3.261 123.185 120.200 -0.461 0.000 2.209 144 E HA -0.161 4.189 4.350 -0.000 0.000 0.196 144 E C 0.988 177.493 176.600 -0.159 0.000 0.993 144 E CA 1.028 57.313 56.400 -0.192 0.000 0.819 144 E CB -0.004 29.699 29.700 0.005 0.000 0.745 144 E HN 0.623 nan 8.360 nan 0.000 0.477 145 K N 0.195 120.497 120.400 -0.164 0.000 2.432 145 K HA 0.081 4.400 4.320 -0.000 0.000 0.196 145 K C 1.104 177.634 176.600 -0.117 0.000 1.038 145 K CA 0.040 56.261 56.287 -0.109 0.000 0.986 145 K CB 0.000 32.450 32.500 -0.084 0.000 0.782 145 K HN 0.113 nan 8.250 nan 0.000 0.485 146 M N 1.689 121.182 119.600 -0.177 0.000 2.252 146 M HA -0.057 4.423 4.480 -0.000 0.000 0.321 146 M C 0.903 177.153 176.300 -0.085 0.000 1.070 146 M CA 0.462 55.679 55.300 -0.139 0.000 1.143 146 M CB 0.400 32.892 32.600 -0.181 0.000 1.498 146 M HN 0.134 nan 8.290 nan 0.000 0.445 147 T N -1.113 113.404 114.554 -0.061 0.000 2.824 147 T HA 0.266 4.616 4.350 -0.000 0.000 0.277 147 T C 1.041 175.721 174.700 -0.033 0.000 0.975 147 T CA -1.143 60.932 62.100 -0.040 0.000 0.966 147 T CB 0.900 69.748 68.868 -0.034 0.000 1.054 147 T HN 0.419 nan 8.240 nan 0.000 0.533 148 V N 1.134 121.034 119.914 -0.023 0.000 2.407 148 V HA -0.131 3.989 4.120 -0.000 0.000 0.248 148 V C 2.407 178.487 176.094 -0.023 0.000 1.055 148 V CA 2.086 64.374 62.300 -0.019 0.000 1.049 148 V CB -0.873 30.940 31.823 -0.016 0.000 0.662 148 V HN 0.852 nan 8.190 nan 0.000 0.455 149 D N -0.270 120.115 120.400 -0.024 0.000 2.117 149 D HA -0.125 4.515 4.640 -0.000 0.000 0.198 149 D C 2.260 178.543 176.300 -0.027 0.000 0.982 149 D CA 1.129 55.114 54.000 -0.025 0.000 0.828 149 D CB -0.122 40.665 40.800 -0.023 0.000 0.967 149 D HN 0.551 nan 8.370 nan 0.000 0.464 150 E N 0.160 120.341 120.200 -0.032 0.000 2.051 150 E HA -0.093 4.257 4.350 -0.000 0.000 0.192 150 E C 2.204 178.784 176.600 -0.035 0.000 0.991 150 E CA 1.063 57.440 56.400 -0.038 0.000 0.799 150 E CB -0.257 29.412 29.700 -0.051 0.000 0.748 150 E HN 0.264 nan 8.360 nan 0.000 0.449 151 G N 0.958 109.740 108.800 -0.030 0.000 2.422 151 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.218 151 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.218 151 G C 1.752 176.646 174.900 -0.008 0.000 1.146 151 G CA 0.723 45.818 45.100 -0.007 0.000 0.769 151 G HN 0.119 nan 8.290 nan 0.000 0.547 152 V N 1.234 121.137 119.914 -0.018 0.000 2.343 152 V HA -0.152 3.968 4.120 -0.000 0.000 0.247 152 V C 2.581 178.660 176.094 -0.025 0.000 1.051 152 V CA 2.181 64.467 62.300 -0.024 0.000 1.036 152 V CB -0.361 31.445 31.823 -0.029 0.000 0.654 152 V HN 0.267 nan 8.190 nan 0.000 0.451 153 D N -0.224 120.161 120.400 -0.024 0.000 2.117 153 D HA -0.142 4.497 4.640 -0.000 0.000 0.197 153 D C 1.960 178.245 176.300 -0.024 0.000 0.987 153 D CA 1.147 55.132 54.000 -0.024 0.000 0.829 153 D CB -0.342 40.444 40.800 -0.024 0.000 0.961 153 D HN 0.350 nan 8.370 nan 0.000 0.460 154 L N 1.048 122.257 121.223 -0.023 0.000 2.012 154 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 154 L C 2.399 179.250 176.870 -0.032 0.000 1.073 154 L CA 1.598 56.423 54.840 -0.024 0.000 0.748 154 L CB -0.719 41.332 42.059 -0.013 0.000 0.891 154 L HN 0.080 nan 8.230 nan 0.000 0.431 155 V N -2.116 117.780 119.914 -0.030 0.000 2.515 155 V HA -0.210 3.910 4.120 -0.000 0.000 0.250 155 V C 2.398 178.473 176.094 -0.033 0.000 1.058 155 V CA 1.876 64.152 62.300 -0.039 0.000 1.064 155 V CB -0.873 30.929 31.823 -0.035 0.000 0.675 155 V HN 0.470 nan 8.190 nan 0.000 0.461 156 I N -0.057 120.496 120.570 -0.028 0.000 2.179 156 I HA -0.178 3.992 4.170 -0.000 0.000 0.242 156 I C 3.123 179.226 176.117 -0.023 0.000 1.088 156 I CA 1.898 63.183 61.300 -0.025 0.000 1.357 156 I CB -0.501 37.484 38.000 -0.024 0.000 1.051 156 I HN 0.231 nan 8.210 nan 0.000 0.409 157 R N 0.820 121.307 120.500 -0.023 0.000 2.080 157 R HA -0.177 4.163 4.340 -0.000 0.000 0.236 157 R C 2.456 178.746 176.300 -0.017 0.000 1.137 157 R CA 1.725 57.813 56.100 -0.020 0.000 0.943 157 R CB -0.682 29.607 30.300 -0.019 0.000 0.846 157 R HN 0.390 nan 8.270 nan 0.000 0.431 158 A N 1.411 124.217 122.820 -0.024 0.000 1.883 158 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 158 A C 2.201 179.782 177.584 -0.005 0.000 1.186 158 A CA 1.382 53.406 52.037 -0.022 0.000 0.624 158 A CB -0.550 18.413 19.000 -0.062 0.000 0.822 158 A HN 0.216 nan 8.150 nan 0.000 0.444 159 I N -0.515 120.046 120.570 -0.015 0.000 2.546 159 I HA -0.149 4.021 4.170 -0.000 0.000 0.255 159 I C 2.447 178.556 176.117 -0.014 0.000 1.163 159 I CA 1.070 62.365 61.300 -0.007 0.000 1.457 159 I CB -0.214 37.778 38.000 -0.012 0.000 1.092 159 I HN 0.214 nan 8.210 nan 0.000 0.434 160 S N 0.733 116.421 115.700 -0.019 0.000 2.387 160 S HA -0.046 4.424 4.470 -0.000 0.000 0.226 160 S C 2.278 176.854 174.600 -0.040 0.000 1.026 160 S CA 1.166 59.350 58.200 -0.028 0.000 0.972 160 S CB -0.105 63.080 63.200 -0.025 0.000 0.814 160 S HN 0.520 nan 8.310 nan 0.000 0.477 161 A N 1.613 124.417 122.820 -0.027 0.000 1.902 161 A HA 0.109 4.429 4.320 -0.000 0.000 0.217 161 A C 2.335 179.862 177.584 -0.095 0.000 1.181 161 A CA 1.689 53.706 52.037 -0.033 0.000 0.623 161 A CB -1.077 17.935 19.000 0.021 0.000 0.818 161 A HN 0.504 nan 8.150 nan 0.000 0.443 162 A N -0.028 122.770 122.820 -0.036 0.000 1.877 162 A HA -0.180 4.139 4.320 -0.000 0.000 0.216 162 A C 2.085 179.556 177.584 -0.189 0.000 1.186 162 A CA 1.881 53.872 52.037 -0.076 0.000 0.620 162 A CB -0.485 18.584 19.000 0.115 0.000 0.822 162 A HN 0.544 nan 8.150 nan 0.000 0.443 163 K N -0.622 119.716 120.400 -0.103 0.000 2.152 163 K HA -0.158 4.162 4.320 -0.000 0.000 0.206 163 K C 2.177 178.694 176.600 -0.140 0.000 1.048 163 K CA 1.355 57.585 56.287 -0.095 0.000 0.933 163 K CB -0.112 32.356 32.500 -0.054 0.000 0.721 163 K HN 0.399 nan 8.250 nan 0.000 0.447 164 Q N 0.085 119.785 119.800 -0.167 0.000 2.224 164 Q HA -0.067 4.273 4.340 -0.000 0.000 0.203 164 Q C 1.509 177.366 176.000 -0.239 0.000 0.970 164 Q CA 1.223 56.927 55.803 -0.164 0.000 0.865 164 Q CB 0.294 28.952 28.738 -0.132 0.000 0.922 164 Q HN 0.234 nan 8.270 nan 0.000 0.445 165 R N -0.198 120.036 120.500 -0.443 0.000 2.487 165 R HA 0.137 4.477 4.340 -0.000 0.000 0.272 165 R C -0.307 175.644 176.300 -0.581 0.000 0.928 165 R CA 0.045 55.769 56.100 -0.627 0.000 1.077 165 R CB 0.719 30.365 30.300 -1.089 0.000 1.265 165 R HN 0.054 nan 8.270 nan 0.000 0.537 166 D N 0.551 120.703 120.400 -0.415 0.000 2.462 166 D HA 0.059 4.699 4.640 -0.000 0.000 0.245 166 D C 0.806 177.075 176.300 -0.052 0.000 1.122 166 D CA -0.268 53.662 54.000 -0.117 0.000 0.864 166 D CB 1.473 42.300 40.800 0.044 0.000 1.098 166 D HN -0.053 nan 8.370 nan 0.000 0.541 167 S N 2.369 118.061 115.700 -0.013 0.000 2.561 167 S HA 0.019 4.489 4.470 -0.000 0.000 0.225 167 S C 1.599 176.212 174.600 0.021 0.000 0.977 167 S CA 0.429 58.627 58.200 -0.004 0.000 0.926 167 S CB 0.056 63.259 63.200 0.004 0.000 0.769 167 S HN 0.411 nan 8.310 nan 0.000 0.533 168 A N 0.584 123.428 122.820 0.039 0.000 2.275 168 A HA 0.526 4.846 4.320 -0.000 0.000 0.212 168 A C 0.798 178.411 177.584 0.047 0.000 1.201 168 A CA -0.292 51.776 52.037 0.051 0.000 0.843 168 A CB -0.031 19.008 19.000 0.064 0.000 0.873 168 A HN 0.408 nan 8.150 nan 0.000 0.492 169 S N -0.653 115.066 115.700 0.033 0.000 2.472 169 S HA 0.737 5.207 4.470 -0.000 0.000 0.303 169 S C 0.062 174.667 174.600 0.007 0.000 1.099 169 S CA 0.019 58.234 58.200 0.025 0.000 1.077 169 S CB 1.707 64.923 63.200 0.026 0.000 1.031 169 S HN 0.944 nan 8.310 nan 0.000 0.487 170 G N 0.227 109.033 108.800 0.011 0.000 2.466 170 G HA2 0.639 4.599 3.960 -0.000 0.000 0.291 170 G HA3 0.639 4.599 3.960 -0.000 0.000 0.291 170 G C -0.302 174.603 174.900 0.009 0.000 1.460 170 G CA 0.283 45.386 45.100 0.006 0.000 0.791 170 G HN 1.319 nan 8.290 nan 0.000 0.505 171 G N -0.781 108.023 108.800 0.005 0.000 2.660 171 G HA2 0.292 4.252 3.960 -0.000 0.000 0.215 171 G HA3 0.292 4.252 3.960 -0.000 0.000 0.215 171 G C 0.111 175.009 174.900 -0.002 0.000 1.345 171 G CA 0.401 45.505 45.100 0.006 0.000 0.877 171 G HN 1.989 nan 8.290 nan 0.000 0.549 172 M N 0.407 120.004 119.600 -0.004 0.000 2.228 172 M HA 0.556 5.036 4.480 -0.000 0.000 0.351 172 M C 0.655 176.946 176.300 -0.015 0.000 1.233 172 M CA -0.393 54.900 55.300 -0.011 0.000 1.129 172 M CB -0.022 32.571 32.600 -0.012 0.000 1.604 172 M HN 0.420 nan 8.290 nan 0.000 0.457 173 I N 4.753 125.312 120.570 -0.018 0.000 2.471 173 I HA 0.092 4.262 4.170 -0.000 0.000 0.286 173 I C -0.253 175.847 176.117 -0.029 0.000 1.079 173 I CA -0.155 61.131 61.300 -0.022 0.000 1.398 173 I CB 0.251 38.238 38.000 -0.022 0.000 1.403 173 I HN 0.561 nan 8.210 nan 0.000 0.530 174 D N 5.798 126.176 120.400 -0.035 0.000 2.175 174 D HA 0.571 5.210 4.640 -0.000 0.000 0.248 174 D C -0.655 175.617 176.300 -0.047 0.000 1.047 174 D CA -0.044 53.928 54.000 -0.046 0.000 0.883 174 D CB 2.061 42.824 40.800 -0.061 0.000 1.180 174 D HN 0.067 nan 8.370 nan 0.000 0.438 175 V N 0.649 120.528 119.914 -0.058 0.000 2.841 175 V HA 0.842 4.962 4.120 -0.000 0.000 0.310 175 V C -0.541 175.482 176.094 -0.119 0.000 1.090 175 V CA -0.957 61.300 62.300 -0.072 0.000 0.930 175 V CB 1.869 33.655 31.823 -0.062 0.000 1.014 175 V HN 0.678 nan 8.190 nan 0.000 0.425 176 A N 3.240 125.957 122.820 -0.172 0.000 2.386 176 A HA 0.940 5.260 4.320 -0.000 0.000 0.311 176 A C -1.141 176.268 177.584 -0.293 0.000 1.068 176 A CA -0.621 51.202 52.037 -0.357 0.000 0.743 176 A CB 1.961 20.548 19.000 -0.689 0.000 1.258 176 A HN 0.737 nan 8.150 nan 0.000 0.429 177 V N 2.713 122.452 119.914 -0.292 0.000 2.555 177 V HA 0.500 4.620 4.120 -0.000 0.000 0.302 177 V C -0.454 175.539 176.094 -0.168 0.000 1.038 177 V CA -0.278 61.924 62.300 -0.164 0.000 0.887 177 V CB 1.520 33.286 31.823 -0.095 0.000 0.991 177 V HN 0.712 nan 8.190 nan 0.000 0.434 178 I N 4.359 124.894 120.570 -0.059 0.000 2.382 178 I HA 0.585 4.755 4.170 -0.000 0.000 0.286 178 I C 0.123 176.295 176.117 0.091 0.000 1.002 178 I CA -0.195 61.129 61.300 0.041 0.000 1.135 178 I CB 1.952 40.032 38.000 0.134 0.000 1.288 178 I HN 0.765 nan 8.210 nan 0.000 0.448 179 T N 1.124 115.755 114.554 0.129 0.000 2.916 179 T HA 0.481 4.831 4.350 -0.000 0.000 0.292 179 T C 0.627 175.462 174.700 0.225 0.000 1.064 179 T CA -0.836 61.341 62.100 0.128 0.000 1.011 179 T CB 2.612 71.524 68.868 0.072 0.000 1.152 179 T HN 0.433 nan 8.240 nan 0.000 0.510 180 R N 0.631 121.202 120.500 0.120 0.000 2.070 180 R HA 0.033 4.373 4.340 -0.000 0.000 0.233 180 R C 2.368 178.774 176.300 0.175 0.000 1.137 180 R CA 1.408 57.559 56.100 0.086 0.000 0.945 180 R CB -0.562 29.719 30.300 -0.032 0.000 0.845 180 R HN 0.601 nan 8.270 nan 0.000 0.430 181 K N 0.475 120.938 120.400 0.105 0.000 2.034 181 K HA -0.171 4.149 4.320 -0.000 0.000 0.214 181 K C 0.642 177.308 176.600 0.110 0.000 1.051 181 K CA 2.239 58.579 56.287 0.089 0.000 0.931 181 K CB -0.237 32.294 32.500 0.053 0.000 0.715 181 K HN 0.288 nan 8.250 nan 0.000 0.446 182 D N -1.162 119.305 120.400 0.111 0.000 2.433 182 D HA 0.139 4.779 4.640 -0.000 0.000 0.211 182 D C 0.997 177.345 176.300 0.080 0.000 1.114 182 D CA 0.723 54.771 54.000 0.080 0.000 0.837 182 D CB 0.661 41.487 40.800 0.043 0.000 0.984 182 D HN 0.379 nan 8.370 nan 0.000 0.505 183 G N 1.434 110.332 108.800 0.164 0.000 2.601 183 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.252 183 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.252 183 G C -0.456 174.495 174.900 0.085 0.000 1.294 183 G CA -0.364 44.760 45.100 0.040 0.000 0.912 183 G HN 0.284 nan 8.290 nan 0.000 0.574 184 Y N 0.226 120.472 120.300 -0.091 0.000 2.436 184 Y HA 0.503 5.053 4.550 -0.000 0.000 0.336 184 Y C 0.326 176.207 175.900 -0.032 0.000 1.049 184 Y CA -0.140 57.941 58.100 -0.031 0.000 1.294 184 Y CB 0.763 39.200 38.460 -0.038 0.000 1.179 184 Y HN 0.540 nan 8.280 nan 0.000 0.520 185 V N 7.313 127.094 119.914 -0.221 0.000 2.482 185 V HA 0.199 4.319 4.120 -0.000 0.000 0.295 185 V C -0.586 175.352 176.094 -0.260 0.000 1.026 185 V CA -1.058 61.166 62.300 -0.128 0.000 0.856 185 V CB 1.627 33.410 31.823 -0.066 0.000 1.001 185 V HN 0.665 nan 8.190 nan 0.000 0.424 186 Q N 4.461 124.189 119.800 -0.119 0.000 2.307 186 Q HA 0.418 4.758 4.340 -0.000 0.000 0.259 186 Q C -0.531 175.427 176.000 -0.071 0.000 0.998 186 Q CA -0.357 55.385 55.803 -0.102 0.000 0.923 186 Q CB 0.987 29.739 28.738 0.025 0.000 1.196 186 Q HN 0.631 nan 8.270 nan 0.000 0.416 187 L N 5.860 127.031 121.223 -0.087 0.000 2.514 187 L HA 0.096 4.436 4.340 -0.000 0.000 0.280 187 L C -1.944 174.902 176.870 -0.040 0.000 1.223 187 L CA -1.456 53.349 54.840 -0.058 0.000 0.864 187 L CB -0.387 41.637 42.059 -0.058 0.000 1.118 187 L HN 0.382 nan 8.230 nan 0.000 0.494 188 P HA 0.108 nan 4.420 nan 0.000 0.275 188 P C 0.598 177.884 177.300 -0.023 0.000 1.228 188 P CA -0.285 62.802 63.100 -0.022 0.000 0.786 188 P CB 0.728 32.417 31.700 -0.017 0.000 0.927 189 T N 0.305 114.847 114.554 -0.020 0.000 2.759 189 T HA -0.161 4.189 4.350 -0.000 0.000 0.269 189 T C 1.233 175.923 174.700 -0.017 0.000 1.042 189 T CA 1.836 63.924 62.100 -0.020 0.000 1.140 189 T CB -0.730 68.128 68.868 -0.017 0.000 0.864 189 T HN 0.621 nan 8.240 nan 0.000 0.455 190 D N 1.083 121.474 120.400 -0.015 0.000 2.178 190 D HA -0.186 4.454 4.640 -0.000 0.000 0.201 190 D C 2.045 178.336 176.300 -0.015 0.000 0.980 190 D CA 0.867 54.859 54.000 -0.013 0.000 0.842 190 D CB -0.458 40.336 40.800 -0.011 0.000 0.948 190 D HN 0.409 nan 8.370 nan 0.000 0.472 191 Q N 0.453 120.243 119.800 -0.017 0.000 2.084 191 Q HA -0.113 4.227 4.340 -0.000 0.000 0.202 191 Q C 2.518 178.505 176.000 -0.020 0.000 0.978 191 Q CA 0.828 56.620 55.803 -0.019 0.000 0.844 191 Q CB -0.008 28.718 28.738 -0.021 0.000 0.898 191 Q HN 0.326 nan 8.270 nan 0.000 0.426 192 I N 0.644 121.201 120.570 -0.023 0.000 2.252 192 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 192 I C 2.135 178.240 176.117 -0.020 0.000 1.102 192 I CA 1.217 62.503 61.300 -0.023 0.000 1.385 192 I CB -0.151 37.833 38.000 -0.027 0.000 1.064 192 I HN 0.218 nan 8.210 nan 0.000 0.414 193 E N 0.045 120.234 120.200 -0.017 0.000 2.118 193 E HA -0.251 4.099 4.350 -0.000 0.000 0.195 193 E C 2.289 178.881 176.600 -0.014 0.000 0.992 193 E CA 1.596 57.987 56.400 -0.015 0.000 0.804 193 E CB -0.122 29.570 29.700 -0.013 0.000 0.741 193 E HN 0.393 nan 8.360 nan 0.000 0.458 194 S N 0.480 116.171 115.700 -0.014 0.000 2.368 194 S HA -0.161 4.309 4.470 -0.000 0.000 0.225 194 S C 1.911 176.502 174.600 -0.014 0.000 1.030 194 S CA 0.951 59.143 58.200 -0.013 0.000 0.999 194 S CB -0.019 63.173 63.200 -0.013 0.000 0.844 194 S HN 0.158 nan 8.310 nan 0.000 0.459 195 R N 0.228 120.719 120.500 -0.016 0.000 2.075 195 R HA 0.093 4.433 4.340 -0.000 0.000 0.232 195 R C 2.356 178.645 176.300 -0.017 0.000 1.126 195 R CA 1.508 57.598 56.100 -0.017 0.000 0.963 195 R CB -0.653 29.635 30.300 -0.020 0.000 0.858 195 R HN 0.487 nan 8.270 nan 0.000 0.435 196 I N 0.455 121.015 120.570 -0.017 0.000 2.264 196 I HA -0.314 3.856 4.170 -0.000 0.000 0.248 196 I C 2.790 178.898 176.117 -0.015 0.000 1.111 196 I CA 1.367 62.657 61.300 -0.017 0.000 1.382 196 I CB -0.218 37.772 38.000 -0.017 0.000 1.060 196 I HN 0.150 nan 8.210 nan 0.000 0.418 197 R N 1.396 121.888 120.500 -0.014 0.000 2.062 197 R HA -0.157 4.183 4.340 -0.000 0.000 0.226 197 R C 2.403 178.695 176.300 -0.012 0.000 1.125 197 R CA 1.299 57.392 56.100 -0.012 0.000 0.966 197 R CB -0.131 30.163 30.300 -0.011 0.000 0.861 197 R HN 0.184 nan 8.270 nan 0.000 0.433 198 K N 0.512 120.905 120.400 -0.012 0.000 2.147 198 K HA -0.130 4.190 4.320 -0.000 0.000 0.205 198 K C 1.699 178.292 176.600 -0.013 0.000 1.049 198 K CA 1.434 57.714 56.287 -0.012 0.000 0.936 198 K CB -0.037 32.456 32.500 -0.013 0.000 0.722 198 K HN 0.256 nan 8.250 nan 0.000 0.446 199 L N -0.362 120.852 121.223 -0.014 0.000 2.375 199 L HA 0.161 4.501 4.340 -0.000 0.000 0.215 199 L C 0.907 177.769 176.870 -0.013 0.000 1.108 199 L CA 0.540 55.372 54.840 -0.014 0.000 0.830 199 L CB 0.264 42.313 42.059 -0.015 0.000 0.959 199 L HN 0.551 nan 8.230 nan 0.000 0.457 200 G N 0.502 109.294 108.800 -0.013 0.000 2.392 200 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.215 200 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.215 200 G C -0.346 174.546 174.900 -0.013 0.000 1.097 200 G CA -0.304 44.789 45.100 -0.012 0.000 0.840 200 G HN 0.132 nan 8.290 nan 0.000 0.492 201 L N -0.824 120.390 121.223 -0.015 0.000 2.216 201 L HA 0.964 5.303 4.340 -0.000 0.000 0.260 201 L C 0.812 177.672 176.870 -0.017 0.000 1.036 201 L CA -1.637 53.192 54.840 -0.017 0.000 0.914 201 L CB 1.808 43.856 42.059 -0.018 0.000 1.501 201 L HN 0.426 nan 8.230 nan 0.000 0.485 202 I N -1.842 118.716 120.570 -0.020 0.000 3.033 202 I HA 0.729 4.899 4.170 -0.000 0.000 0.306 202 I C -1.099 175.004 176.117 -0.023 0.000 1.473 202 I CA -0.945 60.343 61.300 -0.020 0.000 0.951 202 I CB 2.349 40.337 38.000 -0.019 0.000 1.338 202 I HN 0.617 nan 8.210 nan 0.000 0.518 203 L N 0.000 121.211 121.223 -0.020 0.000 2.949 203 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 203 L CA 0.000 54.828 54.840 -0.020 0.000 0.813 203 L CB 0.000 42.041 42.059 -0.030 0.000 0.961 203 L HN 0.000 nan 8.230 nan 0.000 0.502