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 1ya7_1_M 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 0.000 174.744 174.700 0.073 0.000 1.109 1 T CA 0.000 62.139 62.100 0.064 0.000 1.349 1 T CB 0.000 68.906 68.868 0.063 0.000 0.612 2 T N 2.557 117.147 114.554 0.059 0.000 2.881 2 T HA 0.752 5.102 4.350 -0.000 0.000 0.291 2 T C -0.288 174.434 174.700 0.036 0.000 0.990 2 T CA -0.755 61.380 62.100 0.058 0.000 0.976 2 T CB 1.558 70.463 68.868 0.061 0.000 0.970 2 T HN 0.861 nan 8.240 nan 0.000 0.438 3 T N -0.257 114.317 114.554 0.033 0.000 2.916 3 T HA 0.867 5.217 4.350 -0.000 0.000 0.292 3 T C -0.983 173.714 174.700 -0.005 0.000 1.055 3 T CA -0.858 61.255 62.100 0.020 0.000 1.009 3 T CB 1.971 70.863 68.868 0.041 0.000 1.118 3 T HN 0.528 nan 8.240 nan 0.000 0.497 4 V N 0.311 120.216 119.914 -0.015 0.000 3.049 4 V HA 0.917 5.037 4.120 -0.000 0.000 0.309 4 V C -0.543 175.543 176.094 -0.013 0.000 1.148 4 V CA -0.011 62.262 62.300 -0.045 0.000 0.990 4 V CB 2.017 33.785 31.823 -0.092 0.000 1.039 4 V HN 1.528 nan 8.190 nan 0.000 0.430 5 G N 5.543 114.338 108.800 -0.008 0.000 2.732 5 G HA2 0.700 4.660 3.960 -0.000 0.000 0.295 5 G HA3 0.700 4.660 3.960 -0.000 0.000 0.295 5 G C -1.267 173.648 174.900 0.025 0.000 1.456 5 G CA -0.352 44.762 45.100 0.023 0.000 1.050 5 G HN 1.370 nan 8.290 nan 0.000 0.525 6 I N 0.261 120.852 120.570 0.036 0.000 2.689 6 I HA 0.837 5.007 4.170 -0.000 0.000 0.299 6 I C -0.125 176.043 176.117 0.086 0.000 1.059 6 I CA -0.892 60.448 61.300 0.067 0.000 1.055 6 I CB 2.729 40.786 38.000 0.094 0.000 1.243 6 I HN 0.493 nan 8.210 nan 0.000 0.425 7 T N 4.128 118.741 114.554 0.097 0.000 2.907 7 T HA 0.734 5.084 4.350 -0.000 0.000 0.284 7 T C -0.283 174.517 174.700 0.167 0.000 1.004 7 T CA -0.619 61.533 62.100 0.087 0.000 1.063 7 T CB 1.843 70.725 68.868 0.023 0.000 0.992 7 T HN 0.642 nan 8.240 nan 0.000 0.483 8 L N 1.404 122.684 121.223 0.094 0.000 2.171 8 L HA 0.501 4.841 4.340 -0.000 0.000 0.253 8 L C 1.931 178.816 176.870 0.024 0.000 1.054 8 L CA -1.526 53.357 54.840 0.071 0.000 0.927 8 L CB 1.433 43.514 42.059 0.036 0.000 1.513 8 L HN 0.845 nan 8.230 nan 0.000 0.471 9 K N -0.559 119.843 120.400 0.003 0.000 2.052 9 K HA -0.174 4.146 4.320 -0.000 0.000 0.215 9 K C -0.120 176.467 176.600 -0.021 0.000 1.053 9 K CA 2.144 58.425 56.287 -0.011 0.000 0.934 9 K CB -0.103 32.387 32.500 -0.016 0.000 0.717 9 K HN 0.470 nan 8.250 nan 0.000 0.450 10 D N 0.239 120.629 120.400 -0.016 0.000 2.940 10 D HA 0.380 5.020 4.640 -0.000 0.000 0.366 10 D C -1.125 175.171 176.300 -0.007 0.000 1.446 10 D CA -0.014 53.973 54.000 -0.021 0.000 0.780 10 D CB 1.363 42.151 40.800 -0.019 0.000 1.206 10 D HN 0.403 nan 8.370 nan 0.000 0.454 11 A N -0.202 122.618 122.820 0.000 0.000 2.606 11 A HA 0.721 5.041 4.320 -0.000 0.000 0.293 11 A C -1.260 176.339 177.584 0.025 0.000 1.082 11 A CA -0.555 51.492 52.037 0.016 0.000 0.685 11 A CB 1.867 20.874 19.000 0.012 0.000 1.284 11 A HN -0.052 nan 8.150 nan 0.000 0.408 12 V N 1.573 121.508 119.914 0.035 0.000 2.656 12 V HA 0.543 4.663 4.120 -0.000 0.000 0.307 12 V C -0.689 175.418 176.094 0.022 0.000 1.051 12 V CA -0.275 62.051 62.300 0.044 0.000 0.893 12 V CB 1.682 33.549 31.823 0.074 0.000 0.999 12 V HN 0.709 nan 8.190 nan 0.000 0.426 13 I N 4.966 125.549 120.570 0.022 0.000 2.433 13 I HA 0.568 4.738 4.170 -0.000 0.000 0.292 13 I C -0.492 175.624 176.117 -0.001 0.000 1.001 13 I CA -0.399 60.897 61.300 -0.007 0.000 1.119 13 I CB 1.863 39.861 38.000 -0.004 0.000 1.289 13 I HN 0.409 nan 8.210 nan 0.000 0.438 14 M N 5.178 124.766 119.600 -0.021 0.000 2.464 14 M HA 0.801 5.281 4.480 -0.000 0.000 0.308 14 M C -0.770 175.518 176.300 -0.019 0.000 1.127 14 M CA -0.494 54.808 55.300 0.003 0.000 0.913 14 M CB 2.648 35.278 32.600 0.050 0.000 1.689 14 M HN 0.710 nan 8.290 nan 0.000 0.445 15 A N 1.304 124.117 122.820 -0.011 0.000 2.606 15 A HA 0.967 5.287 4.320 -0.000 0.000 0.293 15 A C -0.750 176.827 177.584 -0.013 0.000 1.082 15 A CA -0.587 51.436 52.037 -0.022 0.000 0.685 15 A CB 1.913 20.894 19.000 -0.031 0.000 1.284 15 A HN 0.824 nan 8.150 nan 0.000 0.408 16 T N -1.532 113.011 114.554 -0.019 0.000 2.816 16 T HA 0.734 5.084 4.350 -0.000 0.000 0.299 16 T C -0.390 174.301 174.700 -0.014 0.000 1.230 16 T CA -0.307 61.787 62.100 -0.010 0.000 1.007 16 T CB 1.506 70.368 68.868 -0.010 0.000 1.289 16 T HN 1.045 nan 8.240 nan 0.000 0.508 17 E N 0.750 120.949 120.200 -0.003 0.000 2.803 17 E HA 0.622 4.972 4.350 -0.000 0.000 0.250 17 E C 0.352 176.951 176.600 -0.002 0.000 1.102 17 E CA -0.995 55.402 56.400 -0.004 0.000 1.017 17 E CB 0.614 30.316 29.700 0.003 0.000 1.346 17 E HN 0.626 nan 8.360 nan 0.000 0.532 18 R N -0.941 119.562 120.500 0.005 0.000 2.566 18 R HA 0.252 4.592 4.340 -0.000 0.000 0.388 18 R C -0.033 176.284 176.300 0.029 0.000 0.989 18 R CA -0.373 55.732 56.100 0.008 0.000 1.164 18 R CB 0.578 30.877 30.300 -0.001 0.000 1.459 18 R HN 0.365 nan 8.270 nan 0.000 0.553 19 R N 1.717 122.237 120.500 0.034 0.000 2.298 19 R HA 0.246 4.586 4.340 -0.000 0.000 0.310 19 R C -0.718 175.616 176.300 0.055 0.000 1.068 19 R CA -0.031 56.096 56.100 0.045 0.000 0.957 19 R CB 0.885 31.207 30.300 0.037 0.000 1.003 19 R HN -0.194 nan 8.270 nan 0.000 0.454 20 V N 4.989 124.947 119.914 0.072 0.000 2.357 20 V HA 0.276 4.396 4.120 -0.000 0.000 0.284 20 V C 0.077 176.186 176.094 0.026 0.000 1.018 20 V CA -0.665 61.680 62.300 0.075 0.000 0.841 20 V CB 1.346 33.257 31.823 0.146 0.000 0.991 20 V HN 0.985 nan 8.190 nan 0.000 0.437 21 T N 2.398 116.964 114.554 0.021 0.000 2.918 21 T HA 0.718 5.068 4.350 -0.000 0.000 0.286 21 T C -0.360 174.333 174.700 -0.011 0.000 1.026 21 T CA -0.757 61.346 62.100 0.005 0.000 1.031 21 T CB 2.091 70.985 68.868 0.045 0.000 1.046 21 T HN 0.571 nan 8.240 nan 0.000 0.479 22 M N 2.618 122.202 119.600 -0.026 0.000 2.018 22 M HA 0.402 4.882 4.480 -0.000 0.000 0.311 22 M C -0.130 176.214 176.300 0.074 0.000 0.928 22 M CA -0.002 55.298 55.300 0.000 0.000 0.911 22 M CB 0.189 32.752 32.600 -0.062 0.000 1.447 22 M HN 1.103 nan 8.290 nan 0.000 0.407 23 E N 2.446 122.685 120.200 0.066 0.000 3.229 23 E HA -0.291 4.059 4.350 -0.000 0.000 0.354 23 E C -0.157 176.497 176.600 0.091 0.000 1.487 23 E CA 2.178 58.624 56.400 0.077 0.000 1.617 23 E CB -0.608 29.143 29.700 0.086 0.000 1.768 23 E HN 0.870 nan 8.360 nan 0.000 0.497 24 N N 0.070 118.831 118.700 0.100 0.000 2.322 24 N HA 0.048 4.788 4.740 -0.000 0.000 0.194 24 N C -0.441 175.163 175.510 0.156 0.000 1.126 24 N CA 0.135 53.242 53.050 0.095 0.000 0.845 24 N CB -0.047 38.472 38.487 0.054 0.000 0.976 24 N HN 0.119 nan 8.380 nan 0.000 0.475 25 F N 2.172 122.116 119.950 -0.010 0.000 2.405 25 F HA 0.351 4.878 4.527 -0.000 0.000 0.358 25 F C 0.235 176.015 175.800 -0.034 0.000 1.151 25 F CA -1.782 56.204 58.000 -0.023 0.000 1.161 25 F CB -0.390 38.594 39.000 -0.026 0.000 1.245 25 F HN -0.137 nan 8.300 nan 0.000 0.545 26 I N 8.367 129.156 120.570 0.366 0.000 2.453 26 I HA -0.094 4.076 4.170 -0.000 0.000 0.300 26 I C 1.338 177.459 176.117 0.007 0.000 1.159 26 I CA 0.346 61.727 61.300 0.136 0.000 1.379 26 I CB 0.222 38.286 38.000 0.106 0.000 1.460 26 I HN 0.671 nan 8.210 nan 0.000 0.601 27 M N 4.108 123.519 119.600 -0.316 0.000 2.193 27 M HA -0.008 4.472 4.480 -0.000 0.000 0.265 27 M C 0.363 176.235 176.300 -0.714 0.000 1.071 27 M CA 1.320 56.208 55.300 -0.687 0.000 1.140 27 M CB 0.045 32.123 32.600 -0.870 0.000 1.369 27 M HN 0.462 nan 8.290 nan 0.000 0.423 28 H N -0.152 118.883 119.070 -0.058 0.000 2.609 28 H HA 0.298 4.854 4.556 -0.000 0.000 0.344 28 H C -0.138 175.188 175.328 -0.004 0.000 1.040 28 H CA -0.385 55.648 56.048 -0.025 0.000 1.216 28 H CB 1.241 30.985 29.762 -0.030 0.000 1.529 28 H HN 0.106 nan 8.280 nan 0.000 0.519 29 K N 1.046 121.511 120.400 0.107 0.000 2.314 29 K HA 0.086 4.406 4.320 -0.000 0.000 0.198 29 K C 0.303 176.937 176.600 0.056 0.000 1.045 29 K CA 0.419 56.745 56.287 0.066 0.000 0.988 29 K CB 0.616 33.144 32.500 0.046 0.000 0.783 29 K HN 0.324 nan 8.250 nan 0.000 0.484 30 N N 1.378 120.116 118.700 0.063 0.000 2.598 30 N HA 0.093 4.833 4.740 -0.000 0.000 0.309 30 N C -0.271 175.246 175.510 0.011 0.000 1.645 30 N CA -0.041 53.026 53.050 0.028 0.000 0.936 30 N CB 1.293 39.790 38.487 0.016 0.000 1.323 30 N HN 0.101 nan 8.380 nan 0.000 0.497 31 G N 0.540 109.354 108.800 0.024 0.000 2.636 31 G HA2 0.059 4.019 3.960 -0.000 0.000 0.246 31 G HA3 0.059 4.019 3.960 -0.000 0.000 0.246 31 G C -0.039 174.847 174.900 -0.025 0.000 1.216 31 G CA -0.171 44.929 45.100 -0.001 0.000 0.854 31 G HN 0.162 nan 8.290 nan 0.000 0.572 32 K N 0.088 120.469 120.400 -0.031 0.000 2.206 32 K HA 0.404 4.724 4.320 -0.000 0.000 0.264 32 K C 0.115 176.620 176.600 -0.158 0.000 0.967 32 K CA -0.646 55.549 56.287 -0.155 0.000 0.844 32 K CB 0.857 33.223 32.500 -0.224 0.000 1.099 32 K HN 0.433 nan 8.250 nan 0.000 0.441 33 K N 3.237 123.487 120.400 -0.251 0.000 2.517 33 K HA 0.149 4.469 4.320 -0.000 0.000 0.210 33 K C -0.748 175.781 176.600 -0.118 0.000 1.166 33 K CA -0.325 55.928 56.287 -0.056 0.000 1.030 33 K CB 0.659 33.168 32.500 0.016 0.000 0.974 33 K HN 0.310 nan 8.250 nan 0.000 0.585 34 L N 0.678 121.623 121.223 -0.463 0.000 2.385 34 L HA 0.581 4.921 4.340 -0.000 0.000 0.273 34 L C -1.713 174.840 176.870 -0.528 0.000 0.990 34 L CA -0.528 54.161 54.840 -0.251 0.000 0.821 34 L CB 0.962 42.959 42.059 -0.105 0.000 1.279 34 L HN -0.129 nan 8.230 nan 0.000 0.412 35 F N 2.309 122.298 119.950 0.065 0.000 2.591 35 F HA 0.459 4.986 4.527 -0.000 0.000 0.309 35 F C -0.261 175.400 175.800 -0.230 0.000 1.098 35 F CA -0.506 57.466 58.000 -0.046 0.000 0.937 35 F CB 2.004 40.968 39.000 -0.061 0.000 1.250 35 F HN 0.468 nan 8.300 nan 0.000 0.447 36 Q N 3.360 122.959 119.800 -0.335 0.000 2.279 36 Q HA 0.461 4.801 4.340 -0.000 0.000 0.256 36 Q C 0.314 176.153 176.000 -0.269 0.000 0.937 36 Q CA -0.154 55.190 55.803 -0.765 0.000 0.933 36 Q CB 0.993 29.134 28.738 -0.995 0.000 1.189 36 Q HN 0.855 nan 8.270 nan 0.000 0.417 37 I N -0.488 119.963 120.570 -0.197 0.000 4.227 37 I HA 0.529 4.699 4.170 -0.000 0.000 0.334 37 I C -0.218 175.849 176.117 -0.084 0.000 1.341 37 I CA -0.235 61.004 61.300 -0.101 0.000 1.123 37 I CB 0.760 38.725 38.000 -0.059 0.000 1.097 37 I HN 0.387 nan 8.210 nan 0.000 0.399 38 D N -0.331 120.010 120.400 -0.098 0.000 2.738 38 D HA 0.215 4.855 4.640 -0.000 0.000 0.308 38 D C 0.667 176.919 176.300 -0.080 0.000 1.311 38 D CA -0.006 53.961 54.000 -0.054 0.000 0.799 38 D CB 1.614 42.414 40.800 0.001 0.000 1.332 38 D HN -0.129 nan 8.370 nan 0.000 0.441 39 T N -0.107 114.391 114.554 -0.093 0.000 2.665 39 T HA -0.173 4.177 4.350 -0.000 0.000 0.268 39 T C 0.827 175.283 174.700 -0.407 0.000 1.035 39 T CA 1.672 63.594 62.100 -0.296 0.000 1.151 39 T CB -0.334 68.291 68.868 -0.405 0.000 0.862 39 T HN 0.399 nan 8.240 nan 0.000 0.438 40 Y N 0.930 121.287 120.300 0.095 0.000 2.713 40 Y HA 0.407 4.957 4.550 -0.000 0.000 0.269 40 Y C 0.126 176.115 175.900 0.148 0.000 1.106 40 Y CA -0.729 57.450 58.100 0.133 0.000 1.174 40 Y CB 0.280 38.803 38.460 0.104 0.000 1.186 40 Y HN -0.021 nan 8.280 nan 0.000 0.555 41 T N 0.016 114.697 114.554 0.212 0.000 2.921 41 T HA 0.701 5.051 4.350 -0.000 0.000 0.297 41 T C 0.189 174.966 174.700 0.129 0.000 1.013 41 T CA -0.797 61.408 62.100 0.174 0.000 0.990 41 T CB 1.797 70.723 68.868 0.097 0.000 1.023 41 T HN 0.394 nan 8.240 nan 0.000 0.447 42 G N 1.540 110.474 108.800 0.225 0.000 2.630 42 G HA2 0.803 4.763 3.960 -0.000 0.000 0.296 42 G HA3 0.803 4.763 3.960 -0.000 0.000 0.296 42 G C -1.501 173.507 174.900 0.179 0.000 1.285 42 G CA -0.793 44.446 45.100 0.231 0.000 0.958 42 G HN 0.699 nan 8.290 nan 0.000 0.479 43 M N 1.347 121.057 119.600 0.183 0.000 2.322 43 M HA 0.440 4.920 4.480 -0.000 0.000 0.286 43 M C -0.356 176.069 176.300 0.208 0.000 1.111 43 M CA -0.611 54.788 55.300 0.164 0.000 0.941 43 M CB 2.353 35.019 32.600 0.109 0.000 1.671 43 M HN 0.751 nan 8.290 nan 0.000 0.470 44 T N 2.514 117.164 114.554 0.161 0.000 2.929 44 T HA 0.815 5.165 4.350 -0.000 0.000 0.284 44 T C -0.325 174.462 174.700 0.145 0.000 1.014 44 T CA -0.795 61.398 62.100 0.154 0.000 1.051 44 T CB 1.161 70.090 68.868 0.101 0.000 1.028 44 T HN 0.660 nan 8.240 nan 0.000 0.485 45 I N -0.666 119.999 120.570 0.159 0.000 2.569 45 I HA 0.922 5.092 4.170 -0.000 0.000 0.296 45 I C -0.585 175.590 176.117 0.097 0.000 1.028 45 I CA -1.500 59.873 61.300 0.122 0.000 1.082 45 I CB 1.820 39.906 38.000 0.143 0.000 1.264 45 I HN 0.977 nan 8.210 nan 0.000 0.429 46 A N 3.584 126.450 122.820 0.076 0.000 2.539 46 A HA 1.007 5.327 4.320 -0.000 0.000 0.296 46 A C 0.006 177.627 177.584 0.061 0.000 1.073 46 A CA -0.090 51.988 52.037 0.069 0.000 0.700 46 A CB 1.135 20.176 19.000 0.068 0.000 1.296 46 A HN 2.070 nan 8.150 nan 0.000 0.405 47 G N -0.703 108.131 108.800 0.057 0.000 2.451 47 G HA2 0.304 4.264 3.960 -0.000 0.000 0.208 47 G HA3 0.304 4.264 3.960 -0.000 0.000 0.208 47 G C -0.631 174.298 174.900 0.048 0.000 1.248 47 G CA -0.175 44.956 45.100 0.052 0.000 0.989 47 G HN 2.019 nan 8.290 nan 0.000 0.559 48 L N 1.145 122.396 121.223 0.046 0.000 2.418 48 L HA 0.464 4.804 4.340 -0.000 0.000 0.274 48 L C 1.849 178.740 176.870 0.036 0.000 1.135 48 L CA 0.624 55.487 54.840 0.039 0.000 0.870 48 L CB 1.221 43.302 42.059 0.036 0.000 1.154 48 L HN 0.713 nan 8.230 nan 0.000 0.462 49 V N 5.183 125.115 119.914 0.030 0.000 2.343 49 V HA -0.202 3.918 4.120 -0.000 0.000 0.247 49 V C 2.139 178.235 176.094 0.002 0.000 1.051 49 V CA 2.158 64.472 62.300 0.023 0.000 1.036 49 V CB -1.334 30.505 31.823 0.026 0.000 0.654 49 V HN 1.038 nan 8.190 nan 0.000 0.451 50 G N -0.566 108.234 108.800 -0.000 0.000 2.422 50 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.218 50 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.218 50 G C 1.233 176.125 174.900 -0.012 0.000 1.146 50 G CA 0.941 46.031 45.100 -0.017 0.000 0.769 50 G HN 0.488 nan 8.290 nan 0.000 0.547 51 D N 1.002 121.422 120.400 0.033 0.000 2.097 51 D HA -0.019 4.621 4.640 -0.000 0.000 0.195 51 D C 2.842 179.156 176.300 0.024 0.000 0.989 51 D CA 1.288 55.356 54.000 0.114 0.000 0.827 51 D CB -0.473 40.435 40.800 0.179 0.000 0.966 51 D HN 0.278 nan 8.370 nan 0.000 0.456 52 A N 0.615 123.428 122.820 -0.012 0.000 1.933 52 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 52 A C 2.100 179.587 177.584 -0.162 0.000 1.175 52 A CA 1.427 53.423 52.037 -0.067 0.000 0.628 52 A CB -0.555 18.440 19.000 -0.008 0.000 0.814 52 A HN 0.234 nan 8.150 nan 0.000 0.444 53 Q N -0.595 119.112 119.800 -0.155 0.000 2.123 53 Q HA -0.076 4.264 4.340 -0.000 0.000 0.199 53 Q C 2.130 177.951 176.000 -0.298 0.000 0.966 53 Q CA 1.363 57.022 55.803 -0.241 0.000 0.845 53 Q CB -0.323 28.322 28.738 -0.155 0.000 0.907 53 Q HN 0.475 nan 8.270 nan 0.000 0.439 54 V N 1.453 121.197 119.914 -0.283 0.000 2.287 54 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 54 V C 2.225 177.947 176.094 -0.620 0.000 1.053 54 V CA 1.680 63.703 62.300 -0.461 0.000 1.027 54 V CB -0.533 31.055 31.823 -0.392 0.000 0.646 54 V HN 0.356 nan 8.190 nan 0.000 0.447 55 L N -0.662 120.285 121.223 -0.461 0.000 2.042 55 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 55 L C 2.463 179.178 176.870 -0.259 0.000 1.076 55 L CA 1.224 55.844 54.840 -0.367 0.000 0.749 55 L CB -0.662 41.183 42.059 -0.358 0.000 0.893 55 L HN 0.207 nan 8.230 nan 0.000 0.432 56 V N -0.207 119.511 119.914 -0.326 0.000 2.295 56 V HA -0.297 3.823 4.120 -0.000 0.000 0.246 56 V C 2.628 178.556 176.094 -0.277 0.000 1.049 56 V CA 1.804 63.880 62.300 -0.375 0.000 1.024 56 V CB -0.625 30.744 31.823 -0.757 0.000 0.648 56 V HN 0.415 nan 8.190 nan 0.000 0.447 57 R N -1.198 119.139 120.500 -0.272 0.000 2.081 57 R HA -0.159 4.181 4.340 -0.000 0.000 0.235 57 R C 2.359 178.654 176.300 -0.007 0.000 1.131 57 R CA 1.988 57.996 56.100 -0.152 0.000 0.960 57 R CB -0.519 29.686 30.300 -0.159 0.000 0.856 57 R HN 0.573 nan 8.270 nan 0.000 0.436 58 Y N -0.243 119.979 120.300 -0.131 0.000 2.274 58 Y HA -0.202 4.348 4.550 -0.000 0.000 0.290 58 Y C 2.558 178.393 175.900 -0.108 0.000 1.145 58 Y CA 0.181 58.216 58.100 -0.109 0.000 1.203 58 Y CB 0.068 38.452 38.460 -0.127 0.000 0.984 58 Y HN 0.061 nan 8.280 nan 0.000 0.533 59 M N -0.030 119.590 119.600 0.033 0.000 2.193 59 M HA -0.133 4.346 4.480 -0.000 0.000 0.265 59 M C 1.888 178.166 176.300 -0.036 0.000 1.071 59 M CA 1.382 56.665 55.300 -0.029 0.000 1.140 59 M CB -0.794 31.767 32.600 -0.065 0.000 1.369 59 M HN 0.139 nan 8.290 nan 0.000 0.423 60 K N 0.526 120.897 120.400 -0.049 0.000 2.044 60 K HA -0.148 4.172 4.320 -0.000 0.000 0.210 60 K C 2.117 178.706 176.600 -0.018 0.000 1.049 60 K CA 1.820 58.081 56.287 -0.044 0.000 0.927 60 K CB -0.321 32.144 32.500 -0.059 0.000 0.713 60 K HN 0.292 nan 8.250 nan 0.000 0.443 61 A N 1.354 124.174 122.820 0.000 0.000 1.855 61 A HA -0.214 4.106 4.320 -0.000 0.000 0.215 61 A C 2.130 179.719 177.584 0.008 0.000 1.191 61 A CA 1.837 53.880 52.037 0.009 0.000 0.613 61 A CB -0.489 18.527 19.000 0.027 0.000 0.829 61 A HN 0.295 nan 8.150 nan 0.000 0.442 62 E N 0.356 120.557 120.200 0.001 0.000 2.106 62 E HA -0.102 4.248 4.350 -0.000 0.000 0.192 62 E C 1.810 178.431 176.600 0.034 0.000 0.984 62 E CA 1.171 57.574 56.400 0.004 0.000 0.806 62 E CB -0.384 29.300 29.700 -0.027 0.000 0.750 62 E HN 0.586 nan 8.360 nan 0.000 0.458 63 L N 0.136 121.364 121.223 0.008 0.000 2.156 63 L HA -0.027 4.313 4.340 -0.000 0.000 0.208 63 L C 2.596 179.503 176.870 0.063 0.000 1.095 63 L CA 1.458 56.307 54.840 0.015 0.000 0.770 63 L CB -0.529 41.513 42.059 -0.028 0.000 0.914 63 L HN 0.285 nan 8.230 nan 0.000 0.439 64 E N 0.732 120.954 120.200 0.037 0.000 2.072 64 E HA -0.253 4.097 4.350 -0.000 0.000 0.191 64 E C 2.255 178.885 176.600 0.051 0.000 0.985 64 E CA 0.901 57.323 56.400 0.036 0.000 0.801 64 E CB 0.062 29.770 29.700 0.013 0.000 0.750 64 E HN 0.214 nan 8.360 nan 0.000 0.452 65 L N 0.530 121.783 121.223 0.050 0.000 1.970 65 L HA -0.209 4.131 4.340 -0.000 0.000 0.212 65 L C 2.262 179.175 176.870 0.072 0.000 1.071 65 L CA 2.071 56.937 54.840 0.044 0.000 0.751 65 L CB -1.158 40.920 42.059 0.033 0.000 0.889 65 L HN 0.302 nan 8.230 nan 0.000 0.432 66 Y N 1.035 121.323 120.300 -0.019 0.000 2.114 66 Y HA -0.343 4.207 4.550 -0.000 0.000 0.282 66 Y C 2.760 178.657 175.900 -0.006 0.000 1.165 66 Y CA 2.645 60.736 58.100 -0.015 0.000 1.148 66 Y CB -0.230 38.219 38.460 -0.018 0.000 0.972 66 Y HN 0.400 nan 8.280 nan 0.000 0.504 67 R N -0.351 120.275 120.500 0.211 0.000 2.153 67 R HA -0.028 4.312 4.340 -0.000 0.000 0.218 67 R C 1.927 178.246 176.300 0.033 0.000 1.072 67 R CA 1.472 57.652 56.100 0.133 0.000 0.990 67 R CB -0.835 29.554 30.300 0.150 0.000 0.889 67 R HN 0.389 nan 8.270 nan 0.000 0.452 68 L N 0.964 122.199 121.223 0.019 0.000 2.017 68 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 68 L C 2.678 179.523 176.870 -0.041 0.000 1.073 68 L CA 1.694 56.530 54.840 -0.007 0.000 0.745 68 L CB -0.532 41.525 42.059 -0.003 0.000 0.894 68 L HN 0.317 nan 8.230 nan 0.000 0.432 69 Q N -0.482 119.272 119.800 -0.077 0.000 2.079 69 Q HA -0.174 4.166 4.340 -0.000 0.000 0.200 69 Q C 2.230 178.129 176.000 -0.169 0.000 0.974 69 Q CA 1.363 57.091 55.803 -0.125 0.000 0.840 69 Q CB 0.056 28.692 28.738 -0.169 0.000 0.898 69 Q HN 0.258 nan 8.270 nan 0.000 0.430 70 R N -0.343 120.018 120.500 -0.233 0.000 2.265 70 R HA 0.177 4.517 4.340 -0.000 0.000 0.194 70 R C 0.244 176.489 176.300 -0.092 0.000 0.931 70 R CA 0.193 56.149 56.100 -0.239 0.000 1.032 70 R CB 0.334 30.370 30.300 -0.440 0.000 0.980 70 R HN 0.120 nan 8.270 nan 0.000 0.497 71 R N -1.138 119.334 120.500 -0.045 0.000 4.000 71 R HA -0.151 4.189 4.340 -0.000 0.000 0.362 71 R C -0.534 175.787 176.300 0.035 0.000 1.183 71 R CA 1.127 57.228 56.100 0.001 0.000 1.011 71 R CB -2.405 27.891 30.300 -0.005 0.000 1.501 71 R HN 0.230 nan 8.270 nan 0.000 0.553 72 V N -3.269 116.680 119.914 0.059 0.000 3.040 72 V HA 0.494 4.614 4.120 -0.000 0.000 0.312 72 V C 0.053 176.264 176.094 0.194 0.000 1.115 72 V CA -1.360 61.008 62.300 0.114 0.000 0.998 72 V CB 2.178 34.066 31.823 0.108 0.000 1.042 72 V HN 0.112 nan 8.190 nan 0.000 0.433 73 N N 2.124 120.938 118.700 0.190 0.000 2.492 73 N HA 0.314 5.054 4.740 -0.000 0.000 0.260 73 N C -0.056 175.555 175.510 0.168 0.000 1.215 73 N CA -0.081 53.085 53.050 0.195 0.000 0.923 73 N CB 0.519 39.129 38.487 0.205 0.000 1.092 73 N HN 0.925 nan 8.380 nan 0.000 0.448 74 M N 3.097 122.714 119.600 0.028 0.000 2.284 74 M HA 0.070 4.550 4.480 -0.000 0.000 0.351 74 M C -2.147 174.073 176.300 -0.134 0.000 1.443 74 M CA -0.971 54.134 55.300 -0.325 0.000 1.031 74 M CB 0.462 32.656 32.600 -0.677 0.000 1.893 74 M HN 0.342 nan 8.290 nan 0.000 0.456 75 P HA -0.059 nan 4.420 nan 0.000 0.268 75 P C 0.580 177.804 177.300 -0.126 0.000 1.208 75 P CA -0.275 62.785 63.100 -0.065 0.000 0.777 75 P CB 0.342 32.007 31.700 -0.059 0.000 0.875 76 I N 1.473 121.995 120.570 -0.081 0.000 2.286 76 I HA -0.183 3.987 4.170 -0.000 0.000 0.248 76 I C 1.997 177.910 176.117 -0.339 0.000 1.115 76 I CA 1.682 62.930 61.300 -0.087 0.000 1.392 76 I CB -1.371 36.717 38.000 0.147 0.000 1.065 76 I HN 0.558 nan 8.210 nan 0.000 0.418 77 E N 1.066 121.026 120.200 -0.400 0.000 2.204 77 E HA -0.161 4.189 4.350 -0.000 0.000 0.195 77 E C 2.280 178.597 176.600 -0.471 0.000 0.990 77 E CA 1.121 57.154 56.400 -0.612 0.000 0.821 77 E CB 0.127 29.663 29.700 -0.274 0.000 0.750 77 E HN 0.456 nan 8.360 nan 0.000 0.477 78 A N 0.221 122.850 122.820 -0.318 0.000 1.930 78 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 78 A C 2.315 179.717 177.584 -0.303 0.000 1.175 78 A CA 1.090 52.962 52.037 -0.276 0.000 0.627 78 A CB -0.396 18.445 19.000 -0.265 0.000 0.815 78 A HN 0.202 nan 8.150 nan 0.000 0.443 79 V N -0.101 119.624 119.914 -0.315 0.000 2.343 79 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 79 V C 3.024 178.954 176.094 -0.274 0.000 1.051 79 V CA 1.956 64.099 62.300 -0.262 0.000 1.036 79 V CB -1.245 30.462 31.823 -0.194 0.000 0.654 79 V HN 0.593 nan 8.190 nan 0.000 0.451 80 A N -0.235 122.331 122.820 -0.423 0.000 1.930 80 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 80 A C 2.397 179.799 177.584 -0.303 0.000 1.175 80 A CA 2.302 54.071 52.037 -0.447 0.000 0.627 80 A CB -0.902 17.519 19.000 -0.966 0.000 0.815 80 A HN 0.501 nan 8.150 nan 0.000 0.443 81 T N 0.298 114.672 114.554 -0.300 0.000 2.708 81 T HA -0.143 4.207 4.350 -0.000 0.000 0.266 81 T C 1.852 176.470 174.700 -0.136 0.000 1.037 81 T CA 1.503 63.492 62.100 -0.185 0.000 1.146 81 T CB -0.438 68.329 68.868 -0.169 0.000 0.865 81 T HN 0.324 nan 8.240 nan 0.000 0.435 82 L N 1.085 122.218 121.223 -0.150 0.000 1.971 82 L HA -0.047 4.293 4.340 -0.000 0.000 0.215 82 L C 2.246 179.057 176.870 -0.097 0.000 1.072 82 L CA 1.700 56.470 54.840 -0.117 0.000 0.758 82 L CB -0.922 41.056 42.059 -0.135 0.000 0.889 82 L HN 0.235 nan 8.230 nan 0.000 0.433 83 L N -1.097 120.060 121.223 -0.111 0.000 2.042 83 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 83 L C 2.752 179.585 176.870 -0.061 0.000 1.076 83 L CA 1.627 56.413 54.840 -0.089 0.000 0.749 83 L CB -0.712 41.290 42.059 -0.095 0.000 0.893 83 L HN 0.456 nan 8.230 nan 0.000 0.432 84 S N -0.027 115.632 115.700 -0.069 0.000 2.359 84 S HA -0.233 4.237 4.470 -0.000 0.000 0.223 84 S C 1.876 176.460 174.600 -0.028 0.000 1.039 84 S CA 1.901 60.074 58.200 -0.045 0.000 1.042 84 S CB -0.244 62.920 63.200 -0.060 0.000 0.915 84 S HN 0.451 nan 8.310 nan 0.000 0.439 85 N N 0.963 119.642 118.700 -0.036 0.000 2.058 85 N HA -0.042 4.698 4.740 -0.000 0.000 0.191 85 N C 1.877 177.388 175.510 0.001 0.000 1.037 85 N CA 1.597 54.635 53.050 -0.020 0.000 0.848 85 N CB -0.555 37.915 38.487 -0.028 0.000 1.021 85 N HN 0.491 nan 8.380 nan 0.000 0.422 86 M N 0.007 119.607 119.600 0.001 0.000 2.108 86 M HA -0.156 4.324 4.480 -0.000 0.000 0.261 86 M C 1.628 177.996 176.300 0.113 0.000 1.066 86 M CA 1.269 56.596 55.300 0.044 0.000 1.107 86 M CB -0.176 32.433 32.600 0.014 0.000 1.356 86 M HN 0.041 nan 8.290 nan 0.000 0.406 87 L N 0.061 121.336 121.223 0.085 0.000 2.131 87 L HA -0.099 4.241 4.340 -0.000 0.000 0.206 87 L C 2.191 179.105 176.870 0.074 0.000 1.087 87 L CA 1.534 56.457 54.840 0.140 0.000 0.767 87 L CB -1.173 40.936 42.059 0.084 0.000 0.917 87 L HN 0.400 nan 8.230 nan 0.000 0.441 88 N N -0.398 118.318 118.700 0.025 0.000 2.216 88 N HA -0.205 4.535 4.740 -0.000 0.000 0.183 88 N C 1.807 177.313 175.510 -0.006 0.000 1.017 88 N CA 0.961 54.004 53.050 -0.012 0.000 0.861 88 N CB 0.172 38.648 38.487 -0.018 0.000 0.986 88 N HN 0.426 nan 8.380 nan 0.000 0.428 89 Q N 0.048 119.862 119.800 0.023 0.000 2.152 89 Q HA -0.130 4.210 4.340 -0.000 0.000 0.206 89 Q C 1.375 177.396 176.000 0.035 0.000 0.985 89 Q CA 1.603 57.426 55.803 0.032 0.000 0.863 89 Q CB 0.122 28.884 28.738 0.041 0.000 0.904 89 Q HN 0.395 nan 8.270 nan 0.000 0.422 90 V N -1.727 118.208 119.914 0.033 0.000 2.933 90 V HA 0.169 4.289 4.120 -0.000 0.000 0.374 90 V C 1.000 177.071 176.094 -0.039 0.000 1.321 90 V CA -0.101 62.200 62.300 0.003 0.000 1.290 90 V CB -0.028 31.773 31.823 -0.037 0.000 1.346 90 V HN 0.247 nan 8.190 nan 0.000 0.560 91 K N -0.559 119.786 120.400 -0.092 0.000 2.283 91 K HA -0.081 4.239 4.320 -0.000 0.000 0.202 91 K C 1.359 177.798 176.600 -0.268 0.000 1.048 91 K CA 1.745 57.905 56.287 -0.210 0.000 0.948 91 K CB -0.490 31.807 32.500 -0.338 0.000 0.742 91 K HN 0.562 nan 8.250 nan 0.000 0.458 92 Y N 0.481 120.774 120.300 -0.013 0.000 2.500 92 Y HA 0.252 4.802 4.550 -0.000 0.000 0.270 92 Y C 0.975 176.856 175.900 -0.031 0.000 1.134 92 Y CA -0.082 58.008 58.100 -0.016 0.000 1.293 92 Y CB 0.516 38.969 38.460 -0.012 0.000 1.063 92 Y HN -0.047 nan 8.280 nan 0.000 0.534 93 M N 2.190 121.821 119.600 0.051 0.000 2.693 93 M HA 0.268 4.748 4.480 -0.000 0.000 0.224 93 M C -2.841 173.388 176.300 -0.119 0.000 1.149 93 M CA -1.482 53.803 55.300 -0.024 0.000 0.622 93 M CB 1.071 33.655 32.600 -0.027 0.000 1.443 93 M HN -0.186 nan 8.290 nan 0.000 0.431 94 P HA 0.158 nan 4.420 nan 0.000 0.276 94 P C -1.188 175.997 177.300 -0.190 0.000 1.244 94 P CA -0.150 62.877 63.100 -0.122 0.000 0.801 94 P CB 0.558 32.234 31.700 -0.041 0.000 1.006 95 Y N 0.683 120.982 120.300 -0.001 0.000 2.496 95 Y HA 0.118 4.668 4.550 -0.000 0.000 0.334 95 Y C 1.585 177.481 175.900 -0.006 0.000 1.080 95 Y CA 0.141 58.238 58.100 -0.005 0.000 1.355 95 Y CB -0.032 38.425 38.460 -0.005 0.000 1.193 95 Y HN 0.132 nan 8.280 nan 0.000 0.523 96 M N 5.982 125.652 119.600 0.117 0.000 3.422 96 M HA 0.257 4.737 4.480 -0.000 0.000 0.248 96 M C -0.883 175.463 176.300 0.077 0.000 1.433 96 M CA -0.266 55.077 55.300 0.071 0.000 1.592 96 M CB -0.360 32.264 32.600 0.040 0.000 1.078 96 M HN 0.477 nan 8.290 nan 0.000 0.578 97 V N -1.326 118.639 119.914 0.085 0.000 3.078 97 V HA 0.627 4.747 4.120 -0.000 0.000 0.311 97 V C -1.104 175.024 176.094 0.057 0.000 1.138 97 V CA -0.911 61.430 62.300 0.067 0.000 1.007 97 V CB 2.277 34.136 31.823 0.060 0.000 1.045 97 V HN 0.506 nan 8.190 nan 0.000 0.432 98 Q N 2.062 121.895 119.800 0.054 0.000 2.353 98 Q HA 0.781 5.121 4.340 -0.000 0.000 0.268 98 Q C -1.510 174.524 176.000 0.057 0.000 1.045 98 Q CA -0.615 55.221 55.803 0.056 0.000 0.811 98 Q CB 2.685 31.460 28.738 0.062 0.000 1.305 98 Q HN 0.758 nan 8.270 nan 0.000 0.447 99 L N 2.645 123.902 121.223 0.056 0.000 2.362 99 L HA 0.604 4.944 4.340 -0.000 0.000 0.271 99 L C -0.893 176.026 176.870 0.081 0.000 1.002 99 L CA -0.819 54.056 54.840 0.059 0.000 0.818 99 L CB 1.596 43.675 42.059 0.032 0.000 1.298 99 L HN 0.380 nan 8.230 nan 0.000 0.420 100 L N 3.137 124.416 121.223 0.092 0.000 2.313 100 L HA 0.594 4.934 4.340 -0.000 0.000 0.283 100 L C -0.793 176.152 176.870 0.126 0.000 1.013 100 L CA -0.868 54.039 54.840 0.112 0.000 0.816 100 L CB 2.155 44.274 42.059 0.100 0.000 1.236 100 L HN 0.275 nan 8.230 nan 0.000 0.419 101 V N 2.190 122.200 119.914 0.161 0.000 2.357 101 V HA 0.684 4.804 4.120 -0.000 0.000 0.284 101 V C 0.425 176.661 176.094 0.236 0.000 1.018 101 V CA -0.433 61.968 62.300 0.168 0.000 0.841 101 V CB 1.426 33.322 31.823 0.122 0.000 0.991 101 V HN 0.886 nan 8.190 nan 0.000 0.437 102 G N 2.280 111.204 108.800 0.207 0.000 2.524 102 G HA2 0.866 4.826 3.960 -0.000 0.000 0.310 102 G HA3 0.866 4.826 3.960 -0.000 0.000 0.310 102 G C -0.343 174.695 174.900 0.229 0.000 1.279 102 G CA -0.207 45.021 45.100 0.214 0.000 0.974 102 G HN 1.177 nan 8.290 nan 0.000 0.484 103 G N -0.704 108.242 108.800 0.243 0.000 2.342 103 G HA2 0.509 4.469 3.960 -0.000 0.000 0.297 103 G HA3 0.509 4.469 3.960 -0.000 0.000 0.297 103 G C -1.905 173.135 174.900 0.233 0.000 1.313 103 G CA -0.518 44.730 45.100 0.246 0.000 0.830 103 G HN 1.155 nan 8.290 nan 0.000 0.506 104 I N 0.890 121.584 120.570 0.208 0.000 2.499 104 I HA 0.523 4.692 4.170 -0.000 0.000 0.288 104 I C -0.163 175.985 176.117 0.051 0.000 1.048 104 I CA -0.885 60.480 61.300 0.108 0.000 1.062 104 I CB 1.765 39.781 38.000 0.027 0.000 1.238 104 I HN 0.761 nan 8.210 nan 0.000 0.426 105 D N 3.099 123.561 120.400 0.105 0.000 2.910 105 D HA 0.070 4.710 4.640 -0.000 0.000 0.241 105 D C 1.391 177.686 176.300 -0.009 0.000 1.346 105 D CA 1.110 55.133 54.000 0.038 0.000 1.227 105 D CB -0.363 40.501 40.800 0.106 0.000 0.926 105 D HN 0.468 nan 8.370 nan 0.000 0.212 106 T N -2.438 112.147 114.554 0.052 0.000 3.067 106 T HA 0.497 4.847 4.350 -0.000 0.000 0.261 106 T C 0.739 175.434 174.700 -0.009 0.000 1.110 106 T CA 0.317 62.427 62.100 0.017 0.000 1.113 106 T CB -0.194 68.696 68.868 0.037 0.000 0.917 106 T HN 0.525 nan 8.240 nan 0.000 0.499 107 A N 1.567 124.375 122.820 -0.019 0.000 2.566 107 A HA 0.771 5.091 4.320 -0.000 0.000 0.292 107 A C -3.105 174.258 177.584 -0.367 0.000 1.112 107 A CA -2.183 49.741 52.037 -0.190 0.000 0.707 107 A CB 1.195 20.055 19.000 -0.232 0.000 1.302 107 A HN 0.087 nan 8.150 nan 0.000 0.409 108 P HA 0.398 nan 4.420 nan 0.000 0.275 108 P C -1.224 175.771 177.300 -0.509 0.000 1.227 108 P CA 0.469 63.406 63.100 -0.271 0.000 0.781 108 P CB 0.493 32.120 31.700 -0.121 0.000 0.906 109 H N 0.059 119.154 119.070 0.042 0.000 2.894 109 H HA 0.393 4.949 4.556 -0.000 0.000 0.367 109 H C -0.944 174.375 175.328 -0.016 0.000 1.144 109 H CA -0.829 55.203 56.048 -0.027 0.000 1.180 109 H CB 2.091 31.914 29.762 0.101 0.000 1.758 109 H HN 0.086 nan 8.280 nan 0.000 0.541 110 V N 3.691 123.575 119.914 -0.050 0.000 2.448 110 V HA 0.322 4.442 4.120 -0.000 0.000 0.295 110 V C -0.770 175.194 176.094 -0.217 0.000 1.025 110 V CA -0.555 61.731 62.300 -0.023 0.000 0.859 110 V CB 1.087 32.901 31.823 -0.014 0.000 0.988 110 V HN 0.471 nan 8.190 nan 0.000 0.431 111 F N 2.007 121.991 119.950 0.057 0.000 2.495 111 F HA 0.545 5.072 4.527 -0.000 0.000 0.327 111 F C 0.583 176.401 175.800 0.031 0.000 1.103 111 F CA -0.377 57.642 58.000 0.031 0.000 0.949 111 F CB 2.221 41.227 39.000 0.010 0.000 1.142 111 F HN 0.365 nan 8.300 nan 0.000 0.457 112 S N 3.836 119.653 115.700 0.195 0.000 2.429 112 S HA 0.720 5.190 4.470 -0.000 0.000 0.302 112 S C -0.670 174.005 174.600 0.125 0.000 1.115 112 S CA -0.407 57.874 58.200 0.135 0.000 1.095 112 S CB 0.047 63.305 63.200 0.097 0.000 0.987 112 S HN 0.431 nan 8.310 nan 0.000 0.474 113 I N 4.346 124.973 120.570 0.095 0.000 2.406 113 I HA 0.362 4.532 4.170 -0.000 0.000 0.290 113 I C -0.257 175.889 176.117 0.047 0.000 0.999 113 I CA -0.826 60.511 61.300 0.061 0.000 1.124 113 I CB 1.930 39.950 38.000 0.035 0.000 1.289 113 I HN 0.561 nan 8.210 nan 0.000 0.441 114 D N 4.939 125.362 120.400 0.038 0.000 2.466 114 D HA 0.449 5.089 4.640 -0.000 0.000 0.262 114 D C 1.009 177.327 176.300 0.030 0.000 1.177 114 D CA -0.663 53.357 54.000 0.033 0.000 1.035 114 D CB 1.044 41.858 40.800 0.024 0.000 1.105 114 D HN 0.473 nan 8.370 nan 0.000 0.551 115 A N -0.423 122.415 122.820 0.031 0.000 2.121 115 A HA 0.204 4.524 4.320 -0.000 0.000 0.218 115 A C 1.852 179.447 177.584 0.019 0.000 1.154 115 A CA 1.351 53.413 52.037 0.041 0.000 0.679 115 A CB -0.954 18.067 19.000 0.035 0.000 0.795 115 A HN 0.660 nan 8.150 nan 0.000 0.458 116 A N -1.735 121.079 122.820 -0.010 0.000 2.379 116 A HA 0.460 4.780 4.320 -0.000 0.000 0.236 116 A C 1.572 179.142 177.584 -0.023 0.000 1.272 116 A CA 0.906 52.918 52.037 -0.042 0.000 0.886 116 A CB -0.887 18.067 19.000 -0.076 0.000 0.962 116 A HN 1.745 nan 8.150 nan 0.000 0.504 117 G N -1.224 107.576 108.800 0.000 0.000 2.148 117 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.254 117 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.254 117 G C 0.691 175.589 174.900 -0.003 0.000 0.981 117 G CA 0.193 45.292 45.100 -0.002 0.000 0.670 117 G HN 1.452 nan 8.290 nan 0.000 0.528 118 G N -0.217 108.585 108.800 0.002 0.000 2.378 118 G HA2 0.535 4.495 3.960 -0.000 0.000 0.255 118 G HA3 0.535 4.495 3.960 -0.000 0.000 0.255 118 G C 0.053 174.972 174.900 0.030 0.000 1.270 118 G CA 0.983 46.090 45.100 0.011 0.000 0.876 118 G HN 1.253 nan 8.290 nan 0.000 0.521 119 S N 1.184 116.911 115.700 0.045 0.000 2.672 119 S HA 0.596 5.066 4.470 -0.000 0.000 0.291 119 S C -0.792 173.897 174.600 0.147 0.000 1.145 119 S CA -0.597 57.658 58.200 0.092 0.000 1.013 119 S CB 1.382 64.610 63.200 0.046 0.000 1.017 119 S HN 0.565 nan 8.310 nan 0.000 0.487 120 V N 4.655 124.675 119.914 0.177 0.000 2.577 120 V HA 0.483 4.603 4.120 -0.000 0.000 0.303 120 V C -0.023 176.113 176.094 0.071 0.000 1.042 120 V CA -0.866 61.507 62.300 0.122 0.000 0.872 120 V CB 1.720 33.567 31.823 0.040 0.000 0.998 120 V HN 0.927 nan 8.190 nan 0.000 0.423 121 E N 3.221 123.376 120.200 -0.074 0.000 2.313 121 E HA 0.335 4.685 4.350 -0.000 0.000 0.276 121 E C -1.153 175.276 176.600 -0.286 0.000 1.031 121 E CA -0.172 55.928 56.400 -0.499 0.000 0.857 121 E CB 0.997 30.259 29.700 -0.730 0.000 1.040 121 E HN 0.745 nan 8.360 nan 0.000 0.408 122 D N 3.395 123.615 120.400 -0.299 0.000 2.570 122 D HA 0.172 4.812 4.640 -0.000 0.000 0.244 122 D C 1.019 177.177 176.300 -0.237 0.000 1.178 122 D CA -0.591 53.268 54.000 -0.234 0.000 0.881 122 D CB 1.374 42.057 40.800 -0.196 0.000 1.453 122 D HN 0.351 nan 8.370 nan 0.000 0.447 123 I N 0.744 121.149 120.570 -0.276 0.000 2.315 123 I HA -0.131 4.039 4.170 -0.000 0.000 0.248 123 I C 0.541 176.525 176.117 -0.223 0.000 1.117 123 I CA 1.508 62.666 61.300 -0.237 0.000 1.404 123 I CB -0.568 37.282 38.000 -0.250 0.000 1.071 123 I HN 0.388 nan 8.210 nan 0.000 0.419 124 Y N -1.146 119.005 120.300 -0.248 0.000 2.638 124 Y HA 0.778 5.328 4.550 -0.000 0.000 0.335 124 Y C -0.975 174.837 175.900 -0.148 0.000 1.155 124 Y CA -1.943 56.005 58.100 -0.253 0.000 1.046 124 Y CB 0.919 39.112 38.460 -0.445 0.000 1.303 124 Y HN -0.074 nan 8.280 nan 0.000 0.460 125 A N 0.984 123.872 122.820 0.114 0.000 2.612 125 A HA 0.812 5.132 4.320 -0.000 0.000 0.293 125 A C -1.488 176.054 177.584 -0.071 0.000 1.075 125 A CA -0.222 51.862 52.037 0.078 0.000 0.680 125 A CB 1.544 20.596 19.000 0.087 0.000 1.279 125 A HN 1.288 nan 8.150 nan 0.000 0.411 126 S N -0.578 115.058 115.700 -0.105 0.000 2.546 126 S HA 0.868 5.338 4.470 -0.000 0.000 0.274 126 S C -0.389 174.266 174.600 0.092 0.000 1.121 126 S CA 0.368 58.497 58.200 -0.118 0.000 0.887 126 S CB 1.597 64.556 63.200 -0.401 0.000 1.094 126 S HN 2.018 nan 8.310 nan 0.000 0.474 127 T N 0.341 114.939 114.554 0.073 0.000 2.864 127 T HA 0.928 5.278 4.350 -0.000 0.000 0.289 127 T C 0.500 175.251 174.700 0.085 0.000 1.082 127 T CA 0.027 62.185 62.100 0.097 0.000 1.009 127 T CB 0.758 69.677 68.868 0.085 0.000 1.234 127 T HN 2.068 nan 8.240 nan 0.000 0.526 128 G N 0.622 109.472 108.800 0.084 0.000 2.757 128 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.638 128 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.638 128 G C 0.775 175.729 174.900 0.089 0.000 1.344 128 G CA 0.505 45.653 45.100 0.081 0.000 0.855 128 G HN 1.949 nan 8.290 nan 0.000 0.537 129 S N -1.023 114.733 115.700 0.093 0.000 2.400 129 S HA 0.048 4.518 4.470 -0.000 0.000 0.232 129 S C 2.435 177.136 174.600 0.167 0.000 1.025 129 S CA 1.994 60.259 58.200 0.109 0.000 0.993 129 S CB -0.364 62.902 63.200 0.109 0.000 0.808 129 S HN 2.178 nan 8.310 nan 0.000 0.478 130 G N 1.462 110.379 108.800 0.195 0.000 2.744 130 G HA2 0.035 3.995 3.960 -0.000 0.000 0.211 130 G HA3 0.035 3.995 3.960 -0.000 0.000 0.211 130 G C 1.519 176.580 174.900 0.267 0.000 1.143 130 G CA 0.622 45.919 45.100 0.329 0.000 0.788 130 G HN 0.718 nan 8.290 nan 0.000 0.534 131 S N 1.645 117.432 115.700 0.145 0.000 2.383 131 S HA -0.061 4.409 4.470 -0.000 0.000 0.229 131 S C 0.126 174.830 174.600 0.174 0.000 1.030 131 S CA 1.180 59.464 58.200 0.139 0.000 1.002 131 S CB -1.081 62.231 63.200 0.186 0.000 0.829 131 S HN 0.291 nan 8.310 nan 0.000 0.467 132 P HA 0.003 nan 4.420 nan 0.000 0.218 132 P C 0.917 178.124 177.300 -0.154 0.000 1.149 132 P CA 0.905 63.935 63.100 -0.117 0.000 0.817 132 P CB -0.262 31.191 31.700 -0.411 0.000 0.785 133 F N -0.910 119.096 119.950 0.094 0.000 2.146 133 F HA -0.127 4.400 4.527 -0.000 0.000 0.298 133 F C 2.407 178.228 175.800 0.035 0.000 1.096 133 F CA 0.913 58.946 58.000 0.055 0.000 1.275 133 F CB -1.835 37.183 39.000 0.031 0.000 1.008 133 F HN -0.270 nan 8.300 nan 0.000 0.480 134 V N -1.000 119.013 119.914 0.165 0.000 2.295 134 V HA -0.324 3.796 4.120 -0.000 0.000 0.246 134 V C 2.101 178.157 176.094 -0.064 0.000 1.049 134 V CA 1.807 64.109 62.300 0.003 0.000 1.024 134 V CB -0.859 30.907 31.823 -0.096 0.000 0.648 134 V HN 0.275 nan 8.190 nan 0.000 0.447 135 Y N 1.239 121.542 120.300 0.005 0.000 2.274 135 Y HA -0.106 4.444 4.550 -0.000 0.000 0.290 135 Y C 2.438 178.342 175.900 0.007 0.000 1.145 135 Y CA 1.389 59.496 58.100 0.013 0.000 1.203 135 Y CB -1.033 37.447 38.460 0.033 0.000 0.984 135 Y HN 0.270 nan 8.280 nan 0.000 0.533 136 G N -0.443 108.451 108.800 0.156 0.000 2.480 136 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.216 136 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.216 136 G C 1.836 176.777 174.900 0.068 0.000 1.200 136 G CA 1.522 46.685 45.100 0.105 0.000 0.782 136 G HN 0.256 nan 8.290 nan 0.000 0.554 137 V N 1.190 121.131 119.914 0.045 0.000 2.287 137 V HA -0.184 3.936 4.120 -0.000 0.000 0.248 137 V C 2.961 179.030 176.094 -0.042 0.000 1.053 137 V CA 1.801 64.104 62.300 0.005 0.000 1.027 137 V CB -0.564 31.255 31.823 -0.006 0.000 0.646 137 V HN 0.350 nan 8.190 nan 0.000 0.447 138 L N -0.689 120.455 121.223 -0.131 0.000 2.056 138 L HA -0.121 4.218 4.340 -0.000 0.000 0.207 138 L C 2.739 179.538 176.870 -0.119 0.000 1.078 138 L CA 1.288 55.953 54.840 -0.292 0.000 0.749 138 L CB -0.770 40.788 42.059 -0.837 0.000 0.901 138 L HN 0.298 nan 8.230 nan 0.000 0.433 139 E N -0.142 120.081 120.200 0.039 0.000 2.085 139 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 139 E C 2.389 179.055 176.600 0.109 0.000 0.994 139 E CA 1.656 58.146 56.400 0.151 0.000 0.801 139 E CB -0.187 29.604 29.700 0.151 0.000 0.743 139 E HN 0.309 nan 8.360 nan 0.000 0.453 140 S N -0.320 115.420 115.700 0.067 0.000 2.395 140 S HA -0.083 4.387 4.470 -0.000 0.000 0.225 140 S C 1.674 176.300 174.600 0.044 0.000 1.027 140 S CA 1.045 59.276 58.200 0.052 0.000 0.965 140 S CB 0.181 63.404 63.200 0.039 0.000 0.812 140 S HN 0.207 nan 8.310 nan 0.000 0.482 141 Q N -1.488 118.333 119.800 0.036 0.000 2.280 141 Q HA 0.238 4.578 4.340 -0.000 0.000 0.244 141 Q C -0.484 175.532 176.000 0.027 0.000 0.847 141 Q CA -0.311 55.503 55.803 0.018 0.000 0.945 141 Q CB 0.472 29.209 28.738 -0.003 0.000 1.115 141 Q HN 0.629 nan 8.270 nan 0.000 0.513 142 Y N 1.569 121.819 120.300 -0.084 0.000 2.511 142 Y HA 0.171 4.721 4.550 -0.000 0.000 0.332 142 Y C -0.332 175.568 175.900 0.000 0.000 1.177 142 Y CA 0.273 58.326 58.100 -0.077 0.000 1.422 142 Y CB 0.894 39.259 38.460 -0.158 0.000 1.271 142 Y HN -0.183 nan 8.280 nan 0.000 0.550 143 S N 4.025 119.271 115.700 -0.756 0.000 2.538 143 S HA 0.283 4.753 4.470 -0.000 0.000 0.288 143 S C 0.180 174.214 174.600 -0.944 0.000 1.108 143 S CA -0.727 57.105 58.200 -0.614 0.000 0.971 143 S CB 1.372 64.403 63.200 -0.280 0.000 1.041 143 S HN 0.874 nan 8.310 nan 0.000 0.483 144 E N 2.130 122.021 120.200 -0.515 0.000 2.401 144 E HA -0.047 4.303 4.350 -0.000 0.000 0.199 144 E C 0.832 177.332 176.600 -0.167 0.000 1.023 144 E CA 0.788 57.046 56.400 -0.236 0.000 0.859 144 E CB 0.086 29.792 29.700 0.010 0.000 0.780 144 E HN 0.545 nan 8.360 nan 0.000 0.523 145 K N -0.113 120.178 120.400 -0.183 0.000 2.372 145 K HA 0.178 4.498 4.320 -0.000 0.000 0.200 145 K C 0.247 176.774 176.600 -0.121 0.000 1.022 145 K CA -0.193 56.026 56.287 -0.113 0.000 1.125 145 K CB 0.355 32.804 32.500 -0.086 0.000 0.855 145 K HN 0.071 nan 8.250 nan 0.000 0.524 146 M N 1.887 121.380 119.600 -0.178 0.000 2.252 146 M HA -0.031 4.449 4.480 -0.000 0.000 0.333 146 M C 0.893 177.145 176.300 -0.081 0.000 1.111 146 M CA 0.329 55.548 55.300 -0.135 0.000 1.140 146 M CB 0.528 33.030 32.600 -0.164 0.000 1.538 146 M HN 0.131 nan 8.290 nan 0.000 0.448 147 T N -0.611 113.907 114.554 -0.060 0.000 2.828 147 T HA 0.180 4.530 4.350 -0.000 0.000 0.290 147 T C 1.164 175.844 174.700 -0.033 0.000 1.019 147 T CA -1.079 60.998 62.100 -0.040 0.000 1.031 147 T CB 0.743 69.591 68.868 -0.033 0.000 1.001 147 T HN 0.437 nan 8.240 nan 0.000 0.531 148 V N 1.340 121.240 119.914 -0.023 0.000 2.324 148 V HA -0.183 3.937 4.120 -0.000 0.000 0.250 148 V C 2.540 178.621 176.094 -0.023 0.000 1.060 148 V CA 2.305 64.594 62.300 -0.018 0.000 1.042 148 V CB -0.832 30.982 31.823 -0.015 0.000 0.650 148 V HN 0.885 nan 8.190 nan 0.000 0.450 149 D N -0.525 119.861 120.400 -0.024 0.000 2.117 149 D HA -0.139 4.501 4.640 -0.000 0.000 0.198 149 D C 2.262 178.546 176.300 -0.027 0.000 0.982 149 D CA 1.183 55.168 54.000 -0.025 0.000 0.828 149 D CB -0.130 40.657 40.800 -0.023 0.000 0.967 149 D HN 0.565 nan 8.370 nan 0.000 0.464 150 E N 0.155 120.336 120.200 -0.032 0.000 2.072 150 E HA -0.086 4.264 4.350 -0.000 0.000 0.191 150 E C 2.185 178.764 176.600 -0.035 0.000 0.985 150 E CA 0.956 57.333 56.400 -0.037 0.000 0.801 150 E CB -0.220 29.451 29.700 -0.050 0.000 0.750 150 E HN 0.252 nan 8.360 nan 0.000 0.452 151 G N 0.941 109.724 108.800 -0.029 0.000 2.446 151 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.217 151 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.217 151 G C 1.740 176.633 174.900 -0.012 0.000 1.168 151 G CA 0.956 46.051 45.100 -0.009 0.000 0.771 151 G HN 0.136 nan 8.290 nan 0.000 0.551 152 V N 1.328 121.230 119.914 -0.021 0.000 2.287 152 V HA -0.175 3.945 4.120 -0.000 0.000 0.248 152 V C 2.612 178.690 176.094 -0.027 0.000 1.053 152 V CA 2.261 64.545 62.300 -0.026 0.000 1.027 152 V CB -0.449 31.355 31.823 -0.030 0.000 0.646 152 V HN 0.276 nan 8.190 nan 0.000 0.447 153 D N -0.248 120.137 120.400 -0.026 0.000 2.117 153 D HA -0.154 4.486 4.640 -0.000 0.000 0.197 153 D C 1.949 178.233 176.300 -0.026 0.000 0.987 153 D CA 1.149 55.134 54.000 -0.025 0.000 0.829 153 D CB -0.383 40.402 40.800 -0.025 0.000 0.961 153 D HN 0.333 nan 8.370 nan 0.000 0.460 154 L N 1.049 122.257 121.223 -0.026 0.000 1.989 154 L HA -0.178 4.162 4.340 -0.000 0.000 0.211 154 L C 2.444 179.293 176.870 -0.035 0.000 1.071 154 L CA 1.652 56.476 54.840 -0.027 0.000 0.749 154 L CB -0.847 41.203 42.059 -0.016 0.000 0.890 154 L HN 0.097 nan 8.230 nan 0.000 0.431 155 V N -2.364 117.530 119.914 -0.034 0.000 2.490 155 V HA -0.223 3.897 4.120 -0.000 0.000 0.250 155 V C 2.413 178.485 176.094 -0.037 0.000 1.061 155 V CA 1.925 64.199 62.300 -0.043 0.000 1.064 155 V CB -0.924 30.876 31.823 -0.039 0.000 0.670 155 V HN 0.461 nan 8.190 nan 0.000 0.461 156 I N 0.107 120.658 120.570 -0.031 0.000 2.179 156 I HA -0.156 4.014 4.170 -0.000 0.000 0.242 156 I C 3.109 179.210 176.117 -0.025 0.000 1.088 156 I CA 1.788 63.071 61.300 -0.028 0.000 1.357 156 I CB -0.471 37.513 38.000 -0.026 0.000 1.051 156 I HN 0.216 nan 8.210 nan 0.000 0.409 157 R N 0.894 121.379 120.500 -0.025 0.000 2.091 157 R HA -0.167 4.173 4.340 -0.000 0.000 0.238 157 R C 2.389 178.677 176.300 -0.020 0.000 1.136 157 R CA 1.655 57.742 56.100 -0.022 0.000 0.959 157 R CB -0.700 29.588 30.300 -0.021 0.000 0.856 157 R HN 0.394 nan 8.270 nan 0.000 0.437 158 A N 1.527 124.330 122.820 -0.028 0.000 1.855 158 A HA -0.114 4.206 4.320 -0.000 0.000 0.215 158 A C 2.264 179.843 177.584 -0.008 0.000 1.191 158 A CA 1.140 53.162 52.037 -0.026 0.000 0.613 158 A CB -0.507 18.453 19.000 -0.068 0.000 0.829 158 A HN 0.162 nan 8.150 nan 0.000 0.442 159 I N 0.126 120.685 120.570 -0.018 0.000 2.286 159 I HA -0.236 3.934 4.170 -0.000 0.000 0.248 159 I C 2.617 178.726 176.117 -0.014 0.000 1.115 159 I CA 1.440 62.736 61.300 -0.008 0.000 1.392 159 I CB -0.277 37.714 38.000 -0.014 0.000 1.065 159 I HN 0.227 nan 8.210 nan 0.000 0.418 160 S N 0.832 116.519 115.700 -0.021 0.000 2.382 160 S HA -0.164 4.306 4.470 -0.000 0.000 0.228 160 S C 2.271 176.845 174.600 -0.043 0.000 1.027 160 S CA 1.305 59.487 58.200 -0.029 0.000 0.991 160 S CB -0.378 62.806 63.200 -0.026 0.000 0.823 160 S HN 0.556 nan 8.310 nan 0.000 0.469 161 A N 1.657 124.457 122.820 -0.032 0.000 1.898 161 A HA 0.151 4.471 4.320 -0.000 0.000 0.216 161 A C 2.376 179.893 177.584 -0.111 0.000 1.181 161 A CA 1.620 53.630 52.037 -0.046 0.000 0.620 161 A CB -1.095 17.910 19.000 0.008 0.000 0.819 161 A HN 0.512 nan 8.150 nan 0.000 0.442 162 A N -0.142 122.655 122.820 -0.039 0.000 1.902 162 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 162 A C 2.093 179.578 177.584 -0.165 0.000 1.181 162 A CA 1.885 53.889 52.037 -0.055 0.000 0.623 162 A CB -0.453 18.625 19.000 0.130 0.000 0.818 162 A HN 0.533 nan 8.150 nan 0.000 0.443 163 K N -0.671 119.673 120.400 -0.092 0.000 2.152 163 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 163 K C 2.120 178.643 176.600 -0.128 0.000 1.048 163 K CA 1.323 57.558 56.287 -0.086 0.000 0.933 163 K CB -0.072 32.398 32.500 -0.049 0.000 0.721 163 K HN 0.411 nan 8.250 nan 0.000 0.447 164 Q N -0.105 119.599 119.800 -0.160 0.000 2.297 164 Q HA -0.037 4.303 4.340 -0.000 0.000 0.204 164 Q C 1.439 177.295 176.000 -0.241 0.000 0.962 164 Q CA 1.017 56.724 55.803 -0.161 0.000 0.879 164 Q CB 0.410 29.070 28.738 -0.129 0.000 0.947 164 Q HN 0.192 nan 8.270 nan 0.000 0.462 165 R N -0.295 119.941 120.500 -0.439 0.000 2.469 165 R HA 0.130 4.470 4.340 -0.000 0.000 0.250 165 R C -0.283 175.692 176.300 -0.541 0.000 0.909 165 R CA 0.069 55.787 56.100 -0.637 0.000 1.050 165 R CB 0.672 30.230 30.300 -1.237 0.000 1.256 165 R HN 0.052 nan 8.270 nan 0.000 0.550 166 D N 0.672 120.849 120.400 -0.372 0.000 2.461 166 D HA 0.070 4.710 4.640 -0.000 0.000 0.240 166 D C 0.886 177.171 176.300 -0.026 0.000 1.094 166 D CA -0.184 53.777 54.000 -0.064 0.000 0.868 166 D CB 1.327 42.192 40.800 0.109 0.000 1.062 166 D HN -0.041 nan 8.370 nan 0.000 0.530 167 S N 2.402 118.102 115.700 0.000 0.000 2.474 167 S HA -0.107 4.363 4.470 -0.000 0.000 0.235 167 S C 1.742 176.359 174.600 0.028 0.000 0.997 167 S CA 0.549 58.753 58.200 0.007 0.000 0.949 167 S CB -0.085 63.123 63.200 0.013 0.000 0.766 167 S HN 0.424 nan 8.310 nan 0.000 0.517 168 A N 0.541 123.389 122.820 0.047 0.000 2.259 168 A HA 0.506 4.826 4.320 -0.000 0.000 0.208 168 A C 0.744 178.357 177.584 0.049 0.000 1.201 168 A CA -0.232 51.837 52.037 0.053 0.000 0.824 168 A CB -0.153 18.887 19.000 0.065 0.000 0.838 168 A HN 0.387 nan 8.150 nan 0.000 0.485 169 S N -1.110 114.612 115.700 0.036 0.000 2.500 169 S HA 0.763 5.233 4.470 -0.000 0.000 0.301 169 S C 0.105 174.712 174.600 0.011 0.000 1.092 169 S CA 0.018 58.236 58.200 0.029 0.000 1.030 169 S CB 1.843 65.063 63.200 0.033 0.000 1.031 169 S HN 1.007 nan 8.310 nan 0.000 0.483 170 G N 0.424 109.231 108.800 0.012 0.000 2.340 170 G HA2 0.650 4.610 3.960 -0.000 0.000 0.299 170 G HA3 0.650 4.610 3.960 -0.000 0.000 0.299 170 G C -0.217 174.687 174.900 0.007 0.000 1.291 170 G CA 0.415 45.518 45.100 0.004 0.000 0.841 170 G HN 1.469 nan 8.290 nan 0.000 0.500 171 G N -1.191 107.612 108.800 0.004 0.000 2.681 171 G HA2 0.291 4.251 3.960 -0.000 0.000 0.220 171 G HA3 0.291 4.251 3.960 -0.000 0.000 0.220 171 G C 0.159 175.057 174.900 -0.004 0.000 1.353 171 G CA 0.647 45.750 45.100 0.004 0.000 0.872 171 G HN 2.040 nan 8.290 nan 0.000 0.557 172 M N -0.032 119.564 119.600 -0.006 0.000 2.242 172 M HA 0.651 5.131 4.480 -0.000 0.000 0.344 172 M C 0.452 176.742 176.300 -0.018 0.000 1.140 172 M CA -0.157 55.135 55.300 -0.012 0.000 1.160 172 M CB 0.386 32.978 32.600 -0.013 0.000 1.491 172 M HN 0.452 nan 8.290 nan 0.000 0.459 173 I N 3.725 124.283 120.570 -0.021 0.000 2.325 173 I HA 0.194 4.364 4.170 -0.000 0.000 0.291 173 I C -0.612 175.485 176.117 -0.032 0.000 1.019 173 I CA -0.377 60.908 61.300 -0.025 0.000 1.302 173 I CB 0.701 38.687 38.000 -0.024 0.000 1.401 173 I HN 0.584 nan 8.210 nan 0.000 0.485 174 D N 5.739 126.116 120.400 -0.039 0.000 2.198 174 D HA 0.542 5.182 4.640 -0.000 0.000 0.245 174 D C -0.769 175.501 176.300 -0.050 0.000 1.079 174 D CA 0.043 54.014 54.000 -0.049 0.000 0.854 174 D CB 1.955 42.717 40.800 -0.065 0.000 1.148 174 D HN 0.047 nan 8.370 nan 0.000 0.456 175 V N 1.157 121.036 119.914 -0.059 0.000 2.841 175 V HA 0.863 4.983 4.120 -0.000 0.000 0.310 175 V C -0.486 175.538 176.094 -0.117 0.000 1.090 175 V CA -0.874 61.383 62.300 -0.072 0.000 0.930 175 V CB 1.861 33.647 31.823 -0.062 0.000 1.014 175 V HN 0.672 nan 8.190 nan 0.000 0.425 176 A N 3.400 126.118 122.820 -0.169 0.000 2.435 176 A HA 0.946 5.266 4.320 -0.000 0.000 0.304 176 A C -1.298 176.112 177.584 -0.289 0.000 1.064 176 A CA -0.610 51.220 52.037 -0.345 0.000 0.727 176 A CB 2.072 20.669 19.000 -0.672 0.000 1.284 176 A HN 0.704 nan 8.150 nan 0.000 0.415 177 V N 2.558 122.295 119.914 -0.295 0.000 2.604 177 V HA 0.524 4.644 4.120 -0.000 0.000 0.305 177 V C -0.574 175.421 176.094 -0.164 0.000 1.043 177 V CA -0.275 61.926 62.300 -0.164 0.000 0.888 177 V CB 1.590 33.356 31.823 -0.096 0.000 0.995 177 V HN 0.718 nan 8.190 nan 0.000 0.429 178 I N 4.318 124.853 120.570 -0.057 0.000 2.418 178 I HA 0.645 4.815 4.170 -0.000 0.000 0.287 178 I C -0.008 176.161 176.117 0.085 0.000 1.008 178 I CA -0.242 61.083 61.300 0.043 0.000 1.104 178 I CB 2.121 40.197 38.000 0.126 0.000 1.264 178 I HN 0.765 nan 8.210 nan 0.000 0.438 179 T N 1.378 116.010 114.554 0.129 0.000 2.883 179 T HA 0.464 4.814 4.350 -0.000 0.000 0.296 179 T C 0.774 175.601 174.700 0.212 0.000 1.117 179 T CA -0.907 61.264 62.100 0.118 0.000 1.006 179 T CB 2.619 71.528 68.868 0.070 0.000 1.191 179 T HN 0.368 nan 8.240 nan 0.000 0.508 180 R N 0.449 121.011 120.500 0.104 0.000 2.092 180 R HA 0.005 4.345 4.340 -0.000 0.000 0.231 180 R C 2.233 178.652 176.300 0.198 0.000 1.119 180 R CA 1.313 57.450 56.100 0.062 0.000 0.970 180 R CB -0.529 29.726 30.300 -0.074 0.000 0.864 180 R HN 0.810 nan 8.270 nan 0.000 0.440 181 K N 0.520 120.996 120.400 0.126 0.000 2.002 181 K HA -0.154 4.166 4.320 -0.000 0.000 0.209 181 K C 0.641 177.317 176.600 0.126 0.000 1.048 181 K CA 1.985 58.337 56.287 0.108 0.000 0.930 181 K CB 0.068 32.605 32.500 0.062 0.000 0.714 181 K HN -0.006 nan 8.250 nan 0.000 0.438 182 D N -0.761 119.711 120.400 0.119 0.000 2.379 182 D HA 0.155 4.795 4.640 -0.000 0.000 0.208 182 D C 0.818 177.161 176.300 0.071 0.000 1.065 182 D CA 0.844 54.892 54.000 0.080 0.000 0.848 182 D CB 0.871 41.698 40.800 0.045 0.000 0.949 182 D HN 0.509 nan 8.370 nan 0.000 0.509 183 G N 0.999 109.889 108.800 0.150 0.000 2.562 183 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.250 183 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.250 183 G C -0.464 174.506 174.900 0.116 0.000 1.269 183 G CA -0.325 44.786 45.100 0.018 0.000 0.919 183 G HN 0.248 nan 8.290 nan 0.000 0.574 184 Y N 0.443 120.715 120.300 -0.047 0.000 2.436 184 Y HA 0.510 5.060 4.550 -0.000 0.000 0.336 184 Y C 0.319 176.211 175.900 -0.013 0.000 1.049 184 Y CA -0.138 57.961 58.100 -0.001 0.000 1.294 184 Y CB 0.806 39.262 38.460 -0.006 0.000 1.179 184 Y HN 0.574 nan 8.280 nan 0.000 0.520 185 V N 7.546 127.314 119.914 -0.244 0.000 2.482 185 V HA 0.191 4.311 4.120 -0.000 0.000 0.295 185 V C -0.577 175.340 176.094 -0.295 0.000 1.026 185 V CA -1.029 61.187 62.300 -0.141 0.000 0.856 185 V CB 1.534 33.317 31.823 -0.066 0.000 1.001 185 V HN 0.743 nan 8.190 nan 0.000 0.424 186 Q N 4.507 124.227 119.800 -0.133 0.000 2.293 186 Q HA 0.455 4.795 4.340 -0.000 0.000 0.263 186 Q C -0.652 175.306 176.000 -0.070 0.000 1.002 186 Q CA -0.355 55.386 55.803 -0.104 0.000 0.910 186 Q CB 0.813 29.570 28.738 0.033 0.000 1.185 186 Q HN 0.690 nan 8.270 nan 0.000 0.401 187 L N 6.468 127.641 121.223 -0.084 0.000 2.453 187 L HA 0.211 4.551 4.340 -0.000 0.000 0.272 187 L C -1.866 174.982 176.870 -0.037 0.000 1.182 187 L CA -1.884 52.922 54.840 -0.056 0.000 0.858 187 L CB 0.001 42.025 42.059 -0.058 0.000 1.120 187 L HN 0.585 nan 8.230 nan 0.000 0.474 188 P HA 0.010 nan 4.420 nan 0.000 0.265 188 P C 0.709 177.996 177.300 -0.021 0.000 1.193 188 P CA 0.066 63.154 63.100 -0.020 0.000 0.765 188 P CB 0.608 32.299 31.700 -0.015 0.000 0.823 189 T N 1.452 115.994 114.554 -0.019 0.000 2.653 189 T HA -0.220 4.130 4.350 -0.000 0.000 0.268 189 T C 1.299 175.989 174.700 -0.017 0.000 1.035 189 T CA 2.049 64.138 62.100 -0.019 0.000 1.154 189 T CB -0.770 68.088 68.868 -0.016 0.000 0.862 189 T HN 0.624 nan 8.240 nan 0.000 0.441 190 D N 1.050 121.442 120.400 -0.014 0.000 2.149 190 D HA -0.218 4.422 4.640 -0.000 0.000 0.198 190 D C 2.074 178.365 176.300 -0.014 0.000 0.990 190 D CA 1.128 55.121 54.000 -0.013 0.000 0.839 190 D CB -0.504 40.290 40.800 -0.010 0.000 0.948 190 D HN 0.470 nan 8.370 nan 0.000 0.460 191 Q N 0.096 119.886 119.800 -0.017 0.000 2.046 191 Q HA -0.143 4.197 4.340 -0.000 0.000 0.200 191 Q C 2.378 178.366 176.000 -0.020 0.000 0.975 191 Q CA 0.870 56.662 55.803 -0.018 0.000 0.836 191 Q CB 0.085 28.810 28.738 -0.021 0.000 0.896 191 Q HN 0.166 nan 8.270 nan 0.000 0.428 192 I N 1.455 122.011 120.570 -0.023 0.000 2.163 192 I HA -0.276 3.894 4.170 -0.000 0.000 0.243 192 I C 2.114 178.219 176.117 -0.020 0.000 1.085 192 I CA 1.607 62.893 61.300 -0.024 0.000 1.347 192 I CB -1.481 36.503 38.000 -0.026 0.000 1.044 192 I HN 0.323 nan 8.210 nan 0.000 0.408 193 E N 0.569 120.758 120.200 -0.018 0.000 2.058 193 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 193 E C 2.314 178.905 176.600 -0.014 0.000 0.997 193 E CA 1.895 58.286 56.400 -0.015 0.000 0.801 193 E CB -0.233 29.459 29.700 -0.013 0.000 0.746 193 E HN 0.454 nan 8.360 nan 0.000 0.450 194 S N 0.795 116.486 115.700 -0.014 0.000 2.370 194 S HA -0.219 4.251 4.470 -0.000 0.000 0.226 194 S C 1.956 176.548 174.600 -0.015 0.000 1.033 194 S CA 1.350 59.542 58.200 -0.013 0.000 1.011 194 S CB -0.114 63.078 63.200 -0.013 0.000 0.852 194 S HN 0.152 nan 8.310 nan 0.000 0.457 195 R N 0.103 120.593 120.500 -0.017 0.000 2.115 195 R HA 0.128 4.468 4.340 -0.000 0.000 0.230 195 R C 2.349 178.639 176.300 -0.017 0.000 1.111 195 R CA 1.565 57.655 56.100 -0.018 0.000 0.976 195 R CB -0.451 29.837 30.300 -0.020 0.000 0.870 195 R HN 0.488 nan 8.270 nan 0.000 0.445 196 I N 0.533 121.093 120.570 -0.017 0.000 2.179 196 I HA -0.287 3.883 4.170 -0.000 0.000 0.242 196 I C 2.394 178.502 176.117 -0.015 0.000 1.088 196 I CA 1.416 62.706 61.300 -0.017 0.000 1.357 196 I CB -0.218 37.772 38.000 -0.017 0.000 1.051 196 I HN 0.135 nan 8.210 nan 0.000 0.409 197 R N 1.269 121.760 120.500 -0.014 0.000 2.083 197 R HA -0.212 4.128 4.340 -0.000 0.000 0.237 197 R C 2.202 178.495 176.300 -0.012 0.000 1.137 197 R CA 1.816 57.909 56.100 -0.012 0.000 0.951 197 R CB -0.468 29.825 30.300 -0.011 0.000 0.851 197 R HN 0.440 nan 8.270 nan 0.000 0.434 198 K N 0.842 121.234 120.400 -0.013 0.000 2.486 198 K HA -0.030 4.290 4.320 -0.000 0.000 0.194 198 K C 1.400 177.992 176.600 -0.013 0.000 1.033 198 K CA 0.955 57.235 56.287 -0.013 0.000 1.004 198 K CB 0.161 32.653 32.500 -0.013 0.000 0.798 198 K HN 0.178 nan 8.250 nan 0.000 0.495 199 L N 0.349 121.564 121.223 -0.014 0.000 2.616 199 L HA 0.265 4.605 4.340 -0.000 0.000 0.229 199 L C 0.735 177.597 176.870 -0.013 0.000 1.110 199 L CA 0.337 55.168 54.840 -0.015 0.000 0.884 199 L CB 0.500 42.549 42.059 -0.016 0.000 1.115 199 L HN 0.538 nan 8.230 nan 0.000 0.481 200 G N 0.841 109.633 108.800 -0.013 0.000 2.212 200 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.255 200 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.255 200 G C -0.060 174.832 174.900 -0.013 0.000 1.062 200 G CA 0.124 45.217 45.100 -0.012 0.000 0.815 200 G HN 0.213 nan 8.290 nan 0.000 0.497 201 L N -0.975 120.239 121.223 -0.015 0.000 2.421 201 L HA 0.917 5.256 4.340 -0.000 0.000 0.267 201 L C 0.867 177.727 176.870 -0.017 0.000 1.036 201 L CA -1.495 53.334 54.840 -0.017 0.000 0.829 201 L CB 1.278 43.326 42.059 -0.018 0.000 1.437 201 L HN 0.349 nan 8.230 nan 0.000 0.488 202 I N -1.151 119.407 120.570 -0.019 0.000 3.002 202 I HA 0.658 4.828 4.170 -0.000 0.000 0.310 202 I C -0.365 175.741 176.117 -0.018 0.000 1.087 202 I CA -0.758 60.531 61.300 -0.018 0.000 1.017 202 I CB 2.096 40.084 38.000 -0.019 0.000 1.226 202 I HN 0.604 nan 8.210 nan 0.000 0.443 203 L N 0.000 121.214 121.223 -0.015 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 -0.014 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