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 1pma_1_B 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 0.000 174.730 174.700 0.050 0.000 1.109 1 T CA 0.000 62.128 62.100 0.046 0.000 1.349 1 T CB 0.000 68.892 68.868 0.041 0.000 0.612 2 T N 7.248 121.831 114.554 0.049 0.000 2.912 2 T HA 0.755 nan 4.350 nan 0.000 0.299 2 T C -2.487 172.237 174.700 0.039 0.000 1.052 2 T CA -1.806 60.325 62.100 0.052 0.000 0.996 2 T CB 2.493 71.404 68.868 0.072 0.000 1.070 2 T HN 0.264 8.853 8.240 0.043 -0.323 0.465 3 T N 2.317 116.894 114.554 0.039 0.000 2.883 3 T HA 0.992 nan 4.350 nan 0.000 0.301 3 T C -2.782 171.931 174.700 0.022 0.000 1.158 3 T CA -2.240 59.877 62.100 0.028 0.000 1.007 3 T CB 3.732 72.622 68.868 0.036 0.000 1.186 3 T HN 0.695 8.963 8.240 0.047 0.000 0.499 4 V N 0.460 120.379 119.914 0.008 0.000 2.891 4 V HA 0.834 nan 4.120 nan 0.000 0.304 4 V C -2.578 173.513 176.094 -0.005 0.000 1.171 4 V CA -1.652 60.640 62.300 -0.014 0.000 0.943 4 V CB 4.029 35.826 31.823 -0.044 0.000 1.037 4 V HN 0.854 9.050 8.190 0.009 0.000 0.427 5 G N 6.237 115.034 108.800 -0.005 0.000 2.530 5 G HA2 0.973 nan 3.960 nan 0.000 0.316 5 G HA3 0.973 nan 3.960 nan 0.000 0.316 5 G C -3.479 171.418 174.900 -0.006 0.000 1.298 5 G CA -1.575 43.531 45.100 0.010 0.000 0.948 5 G HN 0.396 8.676 8.290 -0.017 0.000 0.486 6 I N 2.763 123.328 120.570 -0.009 0.000 2.619 6 I HA 0.818 nan 4.170 nan 0.000 0.292 6 I C -2.411 173.711 176.117 0.008 0.000 1.100 6 I CA -2.118 59.163 61.300 -0.031 0.000 1.043 6 I CB 3.671 41.624 38.000 -0.078 0.000 1.239 6 I HN 0.686 8.898 8.210 0.003 0.000 0.420 7 T N 9.153 123.717 114.554 0.017 0.000 2.867 7 T HA 0.914 nan 4.350 nan 0.000 0.282 7 T C -1.658 173.125 174.700 0.139 0.000 1.000 7 T CA -0.380 61.751 62.100 0.052 0.000 1.042 7 T CB 0.853 69.737 68.868 0.026 0.000 0.973 7 T HN 0.388 8.616 8.240 -0.021 0.000 0.465 8 L N 0.667 121.943 121.223 0.088 0.000 2.666 8 L HA 0.602 nan 4.340 nan 0.000 0.259 8 L C -0.643 176.240 176.870 0.021 0.000 0.919 8 L CA -0.415 54.474 54.840 0.082 0.000 0.927 8 L CB 1.605 43.713 42.059 0.082 0.000 1.423 8 L HN 0.147 8.403 8.230 0.043 0.000 0.426 9 K N 3.864 124.269 120.400 0.008 0.000 6.280 9 K HA -0.470 nan 4.320 nan 0.000 0.381 9 K C -0.516 176.069 176.600 -0.025 0.000 0.627 9 K CA 2.347 58.626 56.287 -0.013 0.000 1.297 9 K CB -0.430 32.059 32.500 -0.019 0.000 0.809 9 K HN 0.844 9.104 8.250 0.017 0.000 0.885 10 D N -0.468 119.917 120.400 -0.026 0.000 2.891 10 D HA 0.218 nan 4.640 nan 0.000 0.332 10 D C -2.447 173.834 176.300 -0.032 0.000 1.369 10 D CA -0.231 53.748 54.000 -0.036 0.000 0.827 10 D CB 0.101 40.881 40.800 -0.034 0.000 1.141 10 D HN -0.070 8.287 8.370 -0.020 0.000 0.464 11 A N -2.527 120.279 122.820 -0.023 0.000 2.566 11 A HA 0.745 nan 4.320 nan 0.000 0.290 11 A C -3.274 174.310 177.584 0.001 0.000 1.071 11 A CA -0.168 51.862 52.037 -0.011 0.000 0.658 11 A CB 3.389 22.384 19.000 -0.009 0.000 1.285 11 A HN 0.067 8.205 8.150 -0.020 0.000 0.427 12 V N -0.798 119.124 119.914 0.014 0.000 2.686 12 V HA 0.877 nan 4.120 nan 0.000 0.306 12 V C -2.478 173.630 176.094 0.022 0.000 1.065 12 V CA -1.595 60.721 62.300 0.028 0.000 0.894 12 V CB 3.132 34.986 31.823 0.053 0.000 1.004 12 V HN -0.112 8.088 8.190 0.017 0.000 0.424 13 I N 8.488 129.066 120.570 0.014 0.000 2.562 13 I HA 0.898 nan 4.170 nan 0.000 0.301 13 I C -1.483 174.637 176.117 0.005 0.000 1.003 13 I CA -1.369 59.927 61.300 -0.006 0.000 1.127 13 I CB 3.201 41.192 38.000 -0.014 0.000 1.304 13 I HN 0.729 8.950 8.210 0.018 0.000 0.446 14 M N 2.880 122.478 119.600 -0.002 0.000 2.271 14 M HA 0.707 nan 4.480 nan 0.000 0.285 14 M C -2.444 173.854 176.300 -0.003 0.000 1.059 14 M CA -0.462 54.849 55.300 0.018 0.000 0.940 14 M CB 4.277 36.919 32.600 0.070 0.000 1.636 14 M HN 0.757 9.029 8.290 -0.030 0.000 0.460 15 A N 1.849 124.666 122.820 -0.005 0.000 2.566 15 A HA 0.994 nan 4.320 nan 0.000 0.292 15 A C -2.661 174.917 177.584 -0.010 0.000 1.112 15 A CA -1.123 50.905 52.037 -0.016 0.000 0.707 15 A CB 4.038 23.024 19.000 -0.023 0.000 1.302 15 A HN 0.815 8.965 8.150 0.000 0.000 0.409 16 T N -4.492 110.051 114.554 -0.018 0.000 2.821 16 T HA 0.769 nan 4.350 nan 0.000 0.306 16 T C -1.436 173.256 174.700 -0.014 0.000 1.313 16 T CA -1.301 60.792 62.100 -0.012 0.000 1.012 16 T CB 3.166 72.020 68.868 -0.023 0.000 1.298 16 T HN 0.167 8.390 8.240 -0.027 0.000 0.502 17 E N 1.684 121.883 120.200 -0.001 0.000 3.751 17 E HA 0.767 nan 4.350 nan 0.000 0.281 17 E C -0.324 176.273 176.600 -0.006 0.000 1.086 17 E CA -1.472 54.929 56.400 0.001 0.000 1.579 17 E CB 1.804 31.514 29.700 0.017 0.000 1.666 17 E HN -0.242 8.123 8.360 0.008 0.000 0.655 18 R N -5.365 115.137 120.500 0.003 0.000 2.433 18 R HA 0.221 nan 4.340 nan 0.000 0.274 18 R C -1.053 175.258 176.300 0.018 0.000 1.189 18 R CA -0.634 55.467 56.100 0.001 0.000 1.307 18 R CB 0.597 30.887 30.300 -0.017 0.000 1.385 18 R HN 0.421 8.697 8.270 0.010 0.000 0.752 19 R N 1.936 122.452 120.500 0.027 0.000 2.346 19 R HA 0.725 nan 4.340 nan 0.000 0.311 19 R C -2.419 173.904 176.300 0.039 0.000 0.983 19 R CA -0.791 55.330 56.100 0.035 0.000 0.880 19 R CB 3.245 33.565 30.300 0.033 0.000 1.100 19 R HN 0.395 9.071 8.270 0.026 -0.390 0.453 20 V N 5.243 125.188 119.914 0.052 0.000 2.409 20 V HA 0.647 nan 4.120 nan 0.000 0.291 20 V C -2.970 173.128 176.094 0.006 0.000 1.020 20 V CA -2.039 60.293 62.300 0.053 0.000 0.848 20 V CB 2.833 34.712 31.823 0.092 0.000 0.990 20 V HN 1.001 9.121 8.190 0.065 0.109 0.430 21 T N 7.986 122.533 114.554 -0.011 0.000 2.916 21 T HA 0.666 nan 4.350 nan 0.000 0.292 21 T C -1.509 173.160 174.700 -0.052 0.000 1.055 21 T CA -1.620 60.446 62.100 -0.057 0.000 1.009 21 T CB 2.020 70.885 68.868 -0.005 0.000 1.118 21 T HN 0.246 8.492 8.240 0.010 0.000 0.497 22 M N 6.356 125.906 119.600 -0.083 0.000 2.158 22 M HA 0.270 nan 4.480 nan 0.000 0.326 22 M C -0.693 175.637 176.300 0.049 0.000 1.014 22 M CA -0.573 54.709 55.300 -0.030 0.000 0.961 22 M CB -0.694 31.858 32.600 -0.080 0.000 1.327 22 M HN 0.446 8.552 8.290 -0.130 0.106 0.393 23 E N 2.963 123.191 120.200 0.047 0.000 3.073 23 E HA -0.562 nan 4.350 nan 0.000 0.365 23 E C 0.138 176.783 176.600 0.075 0.000 1.400 23 E CA 2.546 58.983 56.400 0.061 0.000 1.267 23 E CB -1.777 27.965 29.700 0.070 0.000 1.638 23 E HN 0.805 9.184 8.360 0.031 0.000 0.500 24 N N 0.677 119.439 118.700 0.103 0.000 2.368 24 N HA -0.013 nan 4.740 nan 0.000 0.178 24 N C -0.067 175.550 175.510 0.177 0.000 1.076 24 N CA 0.434 53.547 53.050 0.105 0.000 0.889 24 N CB 0.799 39.332 38.487 0.076 0.000 1.040 24 N HN 0.038 8.488 8.380 0.116 0.000 0.463 25 F N 4.344 124.291 119.950 -0.005 0.000 2.512 25 F HA 0.022 nan 4.527 nan 0.000 0.350 25 F C -1.600 174.184 175.800 -0.028 0.000 1.212 25 F CA -2.463 55.526 58.000 -0.018 0.000 1.099 25 F CB -0.869 38.118 39.000 -0.023 0.000 1.238 25 F HN -0.653 7.813 8.300 0.276 0.000 0.600 26 I N 8.221 128.961 120.570 0.283 0.000 2.471 26 I HA -0.046 nan 4.170 nan 0.000 0.294 26 I C -1.507 174.516 176.117 -0.157 0.000 1.123 26 I CA -0.028 61.291 61.300 0.031 0.000 1.336 26 I CB -0.265 37.776 38.000 0.069 0.000 1.430 26 I HN -0.038 8.395 8.210 0.372 0.000 0.533 27 M N 7.837 127.113 119.600 -0.539 0.000 2.394 27 M HA -0.054 nan 4.480 nan 0.000 0.266 27 M C -0.389 175.455 176.300 -0.761 0.000 1.098 27 M CA 1.259 56.040 55.300 -0.865 0.000 1.149 27 M CB 1.244 33.128 32.600 -1.193 0.000 1.369 27 M HN -0.077 7.942 8.290 -0.451 0.000 0.450 28 H N -1.897 117.098 119.070 -0.125 0.000 2.823 28 H HA 0.384 nan 4.556 nan 0.000 0.332 28 H C -0.881 174.429 175.328 -0.029 0.000 0.980 28 H CA -0.761 55.251 56.048 -0.060 0.000 1.286 28 H CB 1.690 31.419 29.762 -0.056 0.000 1.541 28 H HN 0.268 8.428 8.280 -0.199 0.000 0.521 29 K N 4.499 124.953 120.400 0.090 0.000 2.228 29 K HA -0.099 nan 4.320 nan 0.000 0.202 29 K C -0.313 176.318 176.600 0.051 0.000 1.051 29 K CA 2.624 58.944 56.287 0.056 0.000 0.960 29 K CB 0.546 33.072 32.500 0.044 0.000 0.743 29 K HN 0.514 8.820 8.250 0.094 0.000 0.458 30 N N -2.348 116.388 118.700 0.059 0.000 2.841 30 N HA 0.155 nan 4.740 nan 0.000 0.257 30 N C -0.884 174.634 175.510 0.014 0.000 1.396 30 N CA -0.263 52.804 53.050 0.028 0.000 0.823 30 N CB 0.476 38.975 38.487 0.020 0.000 1.162 30 N HN -0.567 7.865 8.380 0.085 0.000 0.503 31 G N 0.858 109.666 108.800 0.013 0.000 2.531 31 G HA2 0.153 nan 3.960 nan 0.000 0.313 31 G HA3 0.153 nan 3.960 nan 0.000 0.313 31 G C -2.148 172.736 174.900 -0.027 0.000 1.238 31 G CA -0.717 44.381 45.100 -0.003 0.000 0.994 31 G HN 0.062 8.365 8.290 0.021 0.000 0.493 32 K N -1.140 119.242 120.400 -0.030 0.000 2.324 32 K HA 0.220 nan 4.320 nan 0.000 0.253 32 K C -0.845 175.620 176.600 -0.226 0.000 0.932 32 K CA -0.856 55.334 56.287 -0.161 0.000 0.799 32 K CB 1.376 33.758 32.500 -0.198 0.000 1.154 32 K HN -0.156 8.108 8.250 0.023 0.000 0.425 33 K N 2.676 122.867 120.400 -0.348 0.000 2.481 33 K HA 0.111 nan 4.320 nan 0.000 0.210 33 K C -1.837 174.542 176.600 -0.369 0.000 1.161 33 K CA 0.153 56.305 56.287 -0.225 0.000 1.023 33 K CB 1.676 34.147 32.500 -0.048 0.000 0.971 33 K HN 0.579 8.643 8.250 -0.311 0.000 0.577 34 L N -0.143 120.735 121.223 -0.576 0.000 2.287 34 L HA 0.450 nan 4.340 nan 0.000 0.287 34 L C -1.380 175.138 176.870 -0.587 0.000 1.022 34 L CA -0.573 54.061 54.840 -0.342 0.000 0.814 34 L CB 1.134 43.111 42.059 -0.137 0.000 1.217 34 L HN -0.586 7.268 8.230 -0.626 0.000 0.420 35 F N 6.116 126.095 119.950 0.048 0.000 2.547 35 F HA 0.336 nan 4.527 nan 0.000 0.316 35 F C -1.564 174.160 175.800 -0.127 0.000 1.121 35 F CA -1.250 56.739 58.000 -0.018 0.000 0.911 35 F CB 3.901 42.875 39.000 -0.043 0.000 1.179 35 F HN 0.838 9.217 8.300 0.131 0.000 0.443 36 Q N 3.898 123.614 119.800 -0.141 0.000 2.288 36 Q HA 0.336 nan 4.340 nan 0.000 0.254 36 Q C -1.150 174.704 176.000 -0.245 0.000 0.932 36 Q CA 0.485 55.906 55.803 -0.637 0.000 0.902 36 Q CB 0.866 29.022 28.738 -0.971 0.000 1.203 36 Q HN 0.327 8.579 8.270 -0.030 0.000 0.415 37 I N 5.309 125.749 120.570 -0.216 0.000 4.327 37 I HA 0.144 nan 4.170 nan 0.000 0.331 37 I C -1.740 174.309 176.117 -0.113 0.000 1.348 37 I CA -0.342 60.889 61.300 -0.115 0.000 1.152 37 I CB 1.438 39.398 38.000 -0.067 0.000 1.151 37 I HN 0.797 8.840 8.210 -0.279 0.000 0.410 38 D N -2.506 117.808 120.400 -0.143 0.000 2.720 38 D HA 0.124 nan 4.640 nan 0.000 0.239 38 D C 0.042 176.260 176.300 -0.137 0.000 1.218 38 D CA -0.198 53.737 54.000 -0.108 0.000 0.748 38 D CB 2.721 43.485 40.800 -0.060 0.000 1.387 38 D HN -0.789 7.456 8.370 -0.208 0.000 0.438 39 T N -1.031 113.416 114.554 -0.178 0.000 2.701 39 T HA -0.296 nan 4.350 nan 0.000 0.265 39 T C 0.210 174.728 174.700 -0.303 0.000 1.032 39 T CA 2.854 64.760 62.100 -0.324 0.000 1.158 39 T CB -0.143 68.382 68.868 -0.571 0.000 0.854 39 T HN 0.421 8.568 8.240 -0.155 0.000 0.463 40 Y N -1.946 118.385 120.300 0.052 0.000 2.699 40 Y HA 0.464 nan 4.550 nan 0.000 0.282 40 Y C -2.015 173.943 175.900 0.096 0.000 1.058 40 Y CA -2.638 55.516 58.100 0.091 0.000 1.194 40 Y CB -0.690 37.816 38.460 0.078 0.000 1.193 40 Y HN -0.504 7.744 8.280 -0.029 0.015 0.562 41 T N -0.365 114.293 114.554 0.173 0.000 2.942 41 T HA 0.637 nan 4.350 nan 0.000 0.327 41 T C -2.307 172.405 174.700 0.020 0.000 1.360 41 T CA -0.926 61.253 62.100 0.132 0.000 1.055 41 T CB 3.041 71.966 68.868 0.095 0.000 1.261 41 T HN 0.298 8.487 8.240 0.067 0.091 0.485 42 G N 2.856 111.722 108.800 0.109 0.000 2.642 42 G HA2 1.047 nan 3.960 nan 0.000 0.293 42 G HA3 1.047 nan 3.960 nan 0.000 0.293 42 G C -3.622 171.348 174.900 0.118 0.000 1.341 42 G CA -1.324 43.826 45.100 0.082 0.000 0.916 42 G HN 0.890 9.280 8.290 0.167 0.000 0.474 43 M N -0.392 119.284 119.600 0.126 0.000 2.446 43 M HA 0.757 nan 4.480 nan 0.000 0.294 43 M C -2.476 173.931 176.300 0.178 0.000 1.158 43 M CA -1.145 54.234 55.300 0.132 0.000 0.899 43 M CB 4.802 37.458 32.600 0.094 0.000 1.687 43 M HN 0.905 9.277 8.290 0.136 0.000 0.455 44 T N 1.807 116.445 114.554 0.140 0.000 2.792 44 T HA 0.768 nan 4.350 nan 0.000 0.280 44 T C -1.489 173.290 174.700 0.131 0.000 0.990 44 T CA -2.192 59.983 62.100 0.126 0.000 0.960 44 T CB 1.236 70.150 68.868 0.077 0.000 0.939 44 T HN 0.839 9.149 8.240 0.116 0.000 0.439 45 I N 7.131 127.803 120.570 0.171 0.000 2.577 45 I HA 0.569 nan 4.170 nan 0.000 0.300 45 I C -1.723 174.450 176.117 0.093 0.000 0.990 45 I CA -0.981 60.405 61.300 0.142 0.000 1.283 45 I CB 2.406 40.541 38.000 0.225 0.000 1.411 45 I HN 0.321 8.648 8.210 0.194 0.000 0.515 46 A N 4.467 127.327 122.820 0.067 0.000 2.500 46 A HA 0.271 nan 4.320 nan 0.000 0.291 46 A C -2.180 175.429 177.584 0.043 0.000 1.048 46 A CA 0.115 52.184 52.037 0.054 0.000 0.791 46 A CB 2.248 21.278 19.000 0.050 0.000 1.309 46 A HN 0.039 8.224 8.150 0.057 0.000 0.397 47 G N 1.379 110.204 108.800 0.040 0.000 2.225 47 G HA2 -0.098 nan 3.960 nan 0.000 0.203 47 G HA3 -0.098 nan 3.960 nan 0.000 0.203 47 G C -2.104 172.816 174.900 0.034 0.000 1.335 47 G CA 0.076 45.197 45.100 0.035 0.000 1.183 47 G HN -0.226 8.089 8.290 0.043 0.000 0.488 48 L N 3.822 125.065 121.223 0.033 0.000 2.385 48 L HA 0.310 nan 4.340 nan 0.000 0.281 48 L C 1.231 178.116 176.870 0.025 0.000 1.106 48 L CA -0.927 53.931 54.840 0.030 0.000 0.856 48 L CB 0.491 42.570 42.059 0.032 0.000 1.186 48 L HN -0.452 7.800 8.230 0.037 0.000 0.453 49 V N 5.981 125.908 119.914 0.022 0.000 2.222 49 V HA -0.493 nan 4.120 nan 0.000 0.252 49 V C 1.777 177.867 176.094 -0.007 0.000 1.060 49 V CA 3.379 65.686 62.300 0.013 0.000 1.027 49 V CB -2.097 29.733 31.823 0.012 0.000 0.644 49 V HN 0.506 8.711 8.190 0.025 0.000 0.448 50 G N -1.275 107.522 108.800 -0.005 0.000 2.599 50 G HA2 -0.403 nan 3.960 nan 0.000 0.219 50 G HA3 -0.403 nan 3.960 nan 0.000 0.219 50 G C 1.133 176.023 174.900 -0.018 0.000 1.193 50 G CA 2.831 47.922 45.100 -0.014 0.000 0.778 50 G HN 0.428 8.720 8.290 0.004 0.000 0.589 51 D N 2.580 122.996 120.400 0.027 0.000 2.092 51 D HA -0.311 nan 4.640 nan 0.000 0.193 51 D C 2.224 178.491 176.300 -0.055 0.000 0.994 51 D CA 2.931 56.981 54.000 0.083 0.000 0.828 51 D CB -0.604 40.300 40.800 0.174 0.000 0.963 51 D HN -0.662 7.728 8.370 0.034 0.000 0.450 52 A N -0.374 122.416 122.820 -0.049 0.000 1.869 52 A HA -0.448 nan 4.320 nan 0.000 0.218 52 A C 2.281 179.758 177.584 -0.180 0.000 1.203 52 A CA 3.191 55.174 52.037 -0.090 0.000 0.638 52 A CB -0.761 18.229 19.000 -0.016 0.000 0.831 52 A HN -0.052 8.093 8.150 -0.008 0.000 0.450 53 Q N -1.960 117.742 119.800 -0.163 0.000 2.014 53 Q HA -0.437 nan 4.340 nan 0.000 0.207 53 Q C 2.341 178.160 176.000 -0.302 0.000 0.993 53 Q CA 3.392 59.052 55.803 -0.237 0.000 0.850 53 Q CB -0.091 28.553 28.738 -0.156 0.000 0.916 53 Q HN 0.075 8.284 8.270 -0.102 0.000 0.417 54 V N 0.865 120.600 119.914 -0.297 0.000 2.332 54 V HA -0.373 nan 4.120 nan 0.000 0.248 54 V C 1.631 177.314 176.094 -0.685 0.000 1.055 54 V CA 3.749 65.769 62.300 -0.468 0.000 1.038 54 V CB -0.539 31.019 31.823 -0.442 0.000 0.651 54 V HN -0.579 7.479 8.190 -0.220 0.000 0.450 55 L N -0.953 119.928 121.223 -0.571 0.000 2.042 55 L HA -0.306 nan 4.340 nan 0.000 0.210 55 L C 1.867 178.531 176.870 -0.343 0.000 1.076 55 L CA 3.174 57.688 54.840 -0.543 0.000 0.749 55 L CB -0.790 40.969 42.059 -0.499 0.000 0.893 55 L HN -0.212 7.742 8.230 -0.448 0.007 0.432 56 V N -0.250 119.461 119.914 -0.339 0.000 2.255 56 V HA -0.581 nan 4.120 nan 0.000 0.247 56 V C 1.805 177.752 176.094 -0.244 0.000 1.051 56 V CA 4.403 66.505 62.300 -0.330 0.000 1.018 56 V CB -0.527 30.941 31.823 -0.591 0.000 0.641 56 V HN 0.269 8.160 8.190 -0.360 0.083 0.445 57 R N -0.915 119.443 120.500 -0.237 0.000 2.083 57 R HA -0.454 nan 4.340 nan 0.000 0.237 57 R C 2.234 178.564 176.300 0.050 0.000 1.137 57 R CA 4.027 60.065 56.100 -0.104 0.000 0.951 57 R CB -0.329 29.924 30.300 -0.078 0.000 0.851 57 R HN -0.275 7.811 8.270 -0.307 0.000 0.434 58 Y N -0.902 119.317 120.300 -0.134 0.000 2.081 58 Y HA -0.345 nan 4.550 nan 0.000 0.280 58 Y C 2.591 178.425 175.900 -0.111 0.000 1.163 58 Y CA 1.268 59.301 58.100 -0.111 0.000 1.135 58 Y CB -0.747 37.638 38.460 -0.126 0.000 0.970 58 Y HN -0.001 8.251 8.280 -0.047 0.000 0.498 59 M N -1.278 118.351 119.600 0.049 0.000 2.108 59 M HA -0.486 nan 4.480 nan 0.000 0.261 59 M C 2.000 178.273 176.300 -0.045 0.000 1.066 59 M CA 2.341 57.623 55.300 -0.031 0.000 1.107 59 M CB -0.444 32.112 32.600 -0.074 0.000 1.356 59 M HN -0.003 8.301 8.290 0.024 0.000 0.406 60 K N -0.915 119.454 120.400 -0.051 0.000 1.978 60 K HA -0.428 nan 4.320 nan 0.000 0.214 60 K C 1.958 178.538 176.600 -0.034 0.000 1.049 60 K CA 3.655 59.909 56.287 -0.055 0.000 0.939 60 K CB 0.033 32.494 32.500 -0.066 0.000 0.721 60 K HN 0.108 8.249 8.250 -0.061 0.072 0.441 61 A N -2.039 120.771 122.820 -0.017 0.000 1.883 61 A HA -0.296 nan 4.320 nan 0.000 0.217 61 A C 2.056 179.631 177.584 -0.014 0.000 1.186 61 A CA 3.247 55.276 52.037 -0.013 0.000 0.624 61 A CB -0.955 18.041 19.000 -0.006 0.000 0.822 61 A HN -0.165 7.981 8.150 -0.006 0.000 0.444 62 E N -1.026 119.161 120.200 -0.022 0.000 2.097 62 E HA -0.310 nan 4.350 nan 0.000 0.196 62 E C 2.288 178.887 176.600 -0.003 0.000 1.000 62 E CA 2.655 59.042 56.400 -0.022 0.000 0.804 62 E CB -0.259 29.415 29.700 -0.043 0.000 0.740 62 E HN -0.202 8.147 8.360 -0.018 0.000 0.454 63 L N -1.398 119.807 121.223 -0.031 0.000 2.056 63 L HA -0.284 nan 4.340 nan 0.000 0.207 63 L C 2.029 178.913 176.870 0.022 0.000 1.078 63 L CA 3.060 57.875 54.840 -0.042 0.000 0.749 63 L CB -0.356 41.659 42.059 -0.074 0.000 0.901 63 L HN -0.293 7.912 8.230 -0.042 0.000 0.433 64 E N 0.137 120.343 120.200 0.009 0.000 2.031 64 E HA -0.405 nan 4.350 nan 0.000 0.193 64 E C 2.396 179.023 176.600 0.044 0.000 0.994 64 E CA 3.435 59.845 56.400 0.017 0.000 0.800 64 E CB 0.042 29.740 29.700 -0.003 0.000 0.752 64 E HN -0.370 7.984 8.360 -0.010 0.000 0.447 65 L N -0.531 120.717 121.223 0.042 0.000 1.990 65 L HA -0.424 nan 4.340 nan 0.000 0.213 65 L C 1.419 178.340 176.870 0.085 0.000 1.072 65 L CA 3.522 58.388 54.840 0.043 0.000 0.755 65 L CB -0.280 41.795 42.059 0.028 0.000 0.889 65 L HN -0.048 8.198 8.230 0.027 0.000 0.432 66 Y N -1.424 118.859 120.300 -0.029 0.000 2.165 66 Y HA -0.538 nan 4.550 nan 0.000 0.286 66 Y C 1.641 177.530 175.900 -0.018 0.000 1.155 66 Y CA 3.583 61.669 58.100 -0.024 0.000 1.164 66 Y CB -0.235 38.210 38.460 -0.026 0.000 0.978 66 Y HN -0.393 8.011 8.280 0.208 0.000 0.513 67 R N -0.794 119.882 120.500 0.293 0.000 2.080 67 R HA -0.463 nan 4.340 nan 0.000 0.236 67 R C 2.298 178.622 176.300 0.041 0.000 1.137 67 R CA 3.708 59.914 56.100 0.176 0.000 0.943 67 R CB -0.219 30.149 30.300 0.112 0.000 0.846 67 R HN -0.391 8.041 8.270 0.269 0.000 0.431 68 L N -2.174 119.062 121.223 0.022 0.000 1.989 68 L HA -0.316 nan 4.340 nan 0.000 0.211 68 L C 2.754 179.598 176.870 -0.044 0.000 1.071 68 L CA 2.953 57.788 54.840 -0.009 0.000 0.749 68 L CB -0.624 41.431 42.059 -0.006 0.000 0.890 68 L HN -0.270 7.985 8.230 0.042 0.000 0.431 69 Q N -2.387 117.370 119.800 -0.072 0.000 2.119 69 Q HA -0.253 nan 4.340 nan 0.000 0.201 69 Q C 1.894 177.793 176.000 -0.167 0.000 0.972 69 Q CA 2.509 58.244 55.803 -0.114 0.000 0.847 69 Q CB 0.193 28.854 28.738 -0.128 0.000 0.903 69 Q HN -0.227 8.012 8.270 -0.051 0.000 0.433 70 R N -4.081 116.270 120.500 -0.248 0.000 2.334 70 R HA 0.028 nan 4.340 nan 0.000 0.212 70 R C 0.025 176.255 176.300 -0.118 0.000 0.897 70 R CA -0.156 55.787 56.100 -0.262 0.000 1.056 70 R CB 0.806 30.776 30.300 -0.550 0.000 1.046 70 R HN -0.188 7.925 8.270 -0.261 0.000 0.513 71 R N -3.858 116.603 120.500 -0.066 0.000 4.016 71 R HA -0.363 nan 4.340 nan 0.000 0.385 71 R C -1.626 174.684 176.300 0.018 0.000 1.158 71 R CA 1.109 57.198 56.100 -0.018 0.000 1.117 71 R CB -1.607 28.681 30.300 -0.020 0.000 1.635 71 R HN -0.113 8.066 8.270 -0.073 0.046 0.560 72 V N -3.684 116.253 119.914 0.040 0.000 3.160 72 V HA 0.256 nan 4.120 nan 0.000 0.310 72 V C -2.057 174.139 176.094 0.171 0.000 1.181 72 V CA -2.570 59.786 62.300 0.094 0.000 1.047 72 V CB 3.652 35.529 31.823 0.090 0.000 1.068 72 V HN -0.424 7.708 8.190 0.016 0.068 0.441 73 N N 1.821 120.625 118.700 0.173 0.000 2.530 73 N HA 0.114 nan 4.740 nan 0.000 0.277 73 N C -1.024 174.595 175.510 0.182 0.000 1.168 73 N CA 0.131 53.287 53.050 0.175 0.000 0.979 73 N CB 0.705 39.287 38.487 0.157 0.000 1.141 73 N HN -0.013 8.459 8.380 0.153 0.000 0.459 74 M N 2.196 121.810 119.600 0.024 0.000 2.217 74 M HA 0.206 nan 4.480 nan 0.000 0.352 74 M C -1.916 174.325 176.300 -0.100 0.000 1.376 74 M CA -1.413 53.741 55.300 -0.244 0.000 1.107 74 M CB 0.618 32.764 32.600 -0.757 0.000 1.723 74 M HN 0.240 8.526 8.290 -0.007 0.000 0.461 75 P HA 0.027 nan 4.420 nan 0.000 0.268 75 P C -0.122 177.131 177.300 -0.079 0.000 1.208 75 P CA -0.411 62.678 63.100 -0.018 0.000 0.777 75 P CB 0.626 32.317 31.700 -0.014 0.000 0.875 76 I N 2.492 123.049 120.570 -0.022 0.000 2.163 76 I HA -0.480 nan 4.170 nan 0.000 0.243 76 I C 1.859 177.783 176.117 -0.322 0.000 1.085 76 I CA 2.907 64.172 61.300 -0.058 0.000 1.347 76 I CB -0.755 37.346 38.000 0.169 0.000 1.044 76 I HN 0.120 8.634 8.210 0.062 -0.267 0.408 77 E N 0.624 120.603 120.200 -0.369 0.000 2.110 77 E HA -0.451 nan 4.350 nan 0.000 0.193 77 E C 1.502 177.840 176.600 -0.436 0.000 0.988 77 E CA 3.624 59.677 56.400 -0.578 0.000 0.804 77 E CB -0.585 28.947 29.700 -0.279 0.000 0.745 77 E HN -0.095 8.108 8.360 -0.262 0.000 0.458 78 A N -0.988 121.670 122.820 -0.270 0.000 1.877 78 A HA -0.227 nan 4.320 nan 0.000 0.216 78 A C 1.889 179.319 177.584 -0.256 0.000 1.186 78 A CA 3.112 55.017 52.037 -0.221 0.000 0.620 78 A CB -0.877 18.016 19.000 -0.178 0.000 0.822 78 A HN -0.041 7.871 8.150 -0.219 0.107 0.443 79 V N -1.491 118.260 119.914 -0.273 0.000 2.515 79 V HA -0.388 nan 4.120 nan 0.000 0.250 79 V C 1.411 177.356 176.094 -0.249 0.000 1.058 79 V CA 2.601 64.755 62.300 -0.243 0.000 1.064 79 V CB -0.990 30.714 31.823 -0.199 0.000 0.675 79 V HN -0.081 7.952 8.190 -0.261 0.000 0.461 80 A N -0.991 121.603 122.820 -0.376 0.000 1.845 80 A HA -0.372 nan 4.320 nan 0.000 0.215 80 A C 1.820 179.237 177.584 -0.279 0.000 1.195 80 A CA 3.850 55.636 52.037 -0.418 0.000 0.616 80 A CB -0.896 17.537 19.000 -0.945 0.000 0.832 80 A HN 0.086 7.955 8.150 -0.461 0.005 0.443 81 T N 2.993 117.376 114.554 -0.285 0.000 2.624 81 T HA -0.388 nan 4.350 nan 0.000 0.268 81 T C 1.731 176.355 174.700 -0.126 0.000 1.041 81 T CA 4.727 66.722 62.100 -0.176 0.000 1.159 81 T CB -0.544 68.231 68.868 -0.155 0.000 0.863 81 T HN 0.022 8.044 8.240 -0.364 0.000 0.434 82 L N 1.129 122.272 121.223 -0.133 0.000 1.990 82 L HA -0.326 nan 4.340 nan 0.000 0.213 82 L C 1.158 177.979 176.870 -0.080 0.000 1.072 82 L CA 3.484 58.265 54.840 -0.098 0.000 0.755 82 L CB -0.334 41.658 42.059 -0.113 0.000 0.889 82 L HN 0.056 8.187 8.230 -0.165 0.000 0.432 83 L N -2.306 118.859 121.223 -0.097 0.000 2.013 83 L HA -0.473 nan 4.340 nan 0.000 0.212 83 L C 1.946 178.783 176.870 -0.056 0.000 1.073 83 L CA 2.791 57.584 54.840 -0.078 0.000 0.753 83 L CB -1.476 40.529 42.059 -0.089 0.000 0.890 83 L HN -0.348 7.807 8.230 -0.125 0.000 0.432 84 S N -0.989 114.672 115.700 -0.065 0.000 2.369 84 S HA -0.527 nan 4.470 nan 0.000 0.225 84 S C 1.993 176.575 174.600 -0.029 0.000 1.043 84 S CA 4.006 62.179 58.200 -0.045 0.000 1.074 84 S CB -0.327 62.839 63.200 -0.057 0.000 0.962 84 S HN 0.360 8.552 8.310 -0.092 0.063 0.433 85 N N 1.323 120.003 118.700 -0.034 0.000 2.036 85 N HA -0.407 nan 4.740 nan 0.000 0.195 85 N C 2.492 178.002 175.510 0.000 0.000 1.037 85 N CA 3.620 56.658 53.050 -0.020 0.000 0.855 85 N CB -0.001 38.472 38.487 -0.024 0.000 1.033 85 N HN -0.132 8.219 8.380 -0.048 0.000 0.423 86 M N -0.259 119.345 119.600 0.007 0.000 2.082 86 M HA -0.531 nan 4.480 nan 0.000 0.258 86 M C 2.217 178.571 176.300 0.091 0.000 1.071 86 M CA 4.119 59.449 55.300 0.050 0.000 1.103 86 M CB 0.019 32.645 32.600 0.044 0.000 1.307 86 M HN -0.153 8.129 8.290 -0.012 0.000 0.409 87 L N -2.484 118.783 121.223 0.072 0.000 1.990 87 L HA -0.430 nan 4.340 nan 0.000 0.213 87 L C 2.636 179.539 176.870 0.054 0.000 1.072 87 L CA 3.527 58.430 54.840 0.106 0.000 0.755 87 L CB -0.618 41.474 42.059 0.056 0.000 0.889 87 L HN -0.016 8.231 8.230 0.029 0.000 0.432 88 N N -1.560 117.143 118.700 0.006 0.000 2.166 88 N HA -0.385 nan 4.740 nan 0.000 0.186 88 N C 2.338 177.819 175.510 -0.049 0.000 1.019 88 N CA 3.235 56.263 53.050 -0.038 0.000 0.856 88 N CB -0.028 38.435 38.487 -0.041 0.000 0.993 88 N HN -0.087 8.296 8.380 0.004 0.000 0.426 89 Q N -1.096 118.697 119.800 -0.012 0.000 2.248 89 Q HA -0.214 nan 4.340 nan 0.000 0.208 89 Q C 0.705 176.699 176.000 -0.010 0.000 0.984 89 Q CA 2.674 58.473 55.803 -0.007 0.000 0.875 89 Q CB 0.357 29.105 28.738 0.018 0.000 0.910 89 Q HN -0.227 8.045 8.270 0.004 0.000 0.433 90 V N -1.187 118.722 119.914 -0.007 0.000 2.915 90 V HA 0.362 nan 4.120 nan 0.000 0.364 90 V C -0.022 176.033 176.094 -0.066 0.000 1.354 90 V CA -1.912 60.374 62.300 -0.024 0.000 1.213 90 V CB -0.475 31.334 31.823 -0.024 0.000 1.268 90 V HN -0.521 7.508 8.190 0.012 0.168 0.557 91 K N 2.458 122.773 120.400 -0.143 0.000 2.160 91 K HA -0.274 nan 4.320 nan 0.000 0.206 91 K C 0.151 176.631 176.600 -0.201 0.000 1.047 91 K CA 2.984 59.135 56.287 -0.228 0.000 0.930 91 K CB -0.442 31.825 32.500 -0.390 0.000 0.720 91 K HN -0.044 7.964 8.250 -0.150 0.152 0.450 92 Y N -3.516 116.774 120.300 -0.017 0.000 2.529 92 Y HA -0.014 nan 4.550 nan 0.000 0.290 92 Y C -0.314 175.564 175.900 -0.036 0.000 1.177 92 Y CA 0.297 58.384 58.100 -0.022 0.000 1.305 92 Y CB 0.019 38.469 38.460 -0.017 0.000 1.047 92 Y HN -0.624 7.558 8.280 -0.111 0.032 0.522 93 M N -1.099 118.538 119.600 0.062 0.000 4.816 93 M HA 0.153 nan 4.480 nan 0.000 0.560 93 M C -2.634 173.604 176.300 -0.103 0.000 2.256 93 M CA -0.947 54.344 55.300 -0.015 0.000 0.410 93 M CB 2.150 34.733 32.600 -0.028 0.000 1.476 93 M HN -0.288 7.843 8.290 0.018 0.170 0.613 94 P HA -0.024 nan 4.420 nan 0.000 0.271 94 P C -1.624 175.604 177.300 -0.120 0.000 1.233 94 P CA -0.168 62.883 63.100 -0.082 0.000 0.789 94 P CB 0.580 32.274 31.700 -0.010 0.000 0.951 95 Y N -1.553 118.740 120.300 -0.012 0.000 2.535 95 Y HA 0.040 nan 4.550 nan 0.000 0.349 95 Y C -0.010 175.880 175.900 -0.016 0.000 0.992 95 Y CA -0.726 57.362 58.100 -0.020 0.000 1.248 95 Y CB 0.042 38.483 38.460 -0.031 0.000 1.124 95 Y HN 0.123 8.503 8.280 0.167 0.000 0.520 96 M N 5.985 125.649 119.600 0.105 0.000 2.628 96 M HA -0.003 nan 4.480 nan 0.000 0.326 96 M C -1.608 174.735 176.300 0.070 0.000 1.613 96 M CA 1.023 56.364 55.300 0.068 0.000 1.387 96 M CB -1.704 30.920 32.600 0.040 0.000 1.761 96 M HN 0.286 8.823 8.290 0.078 -0.201 0.459 97 V N 3.563 123.517 119.914 0.067 0.000 3.258 97 V HA 0.620 nan 4.120 nan 0.000 0.299 97 V C -2.914 173.201 176.094 0.035 0.000 1.376 97 V CA -1.341 60.987 62.300 0.046 0.000 1.063 97 V CB 4.977 36.820 31.823 0.034 0.000 1.103 97 V HN -0.026 8.202 8.190 0.071 0.005 0.451 98 Q N 0.491 120.309 119.800 0.030 0.000 2.275 98 Q HA 0.580 nan 4.340 nan 0.000 0.266 98 Q C -2.031 173.990 176.000 0.035 0.000 1.002 98 Q CA -0.855 54.966 55.803 0.031 0.000 0.761 98 Q CB 3.495 32.252 28.738 0.032 0.000 1.255 98 Q HN 0.330 8.619 8.270 0.031 0.000 0.446 99 L N 3.968 125.211 121.223 0.033 0.000 2.334 99 L HA 0.711 nan 4.340 nan 0.000 0.273 99 L C -2.093 174.813 176.870 0.060 0.000 1.013 99 L CA -1.310 53.554 54.840 0.039 0.000 0.816 99 L CB 3.252 45.320 42.059 0.014 0.000 1.278 99 L HN 0.464 8.712 8.230 0.030 0.000 0.431 100 L N 2.458 123.725 121.223 0.073 0.000 2.372 100 L HA 0.677 nan 4.340 nan 0.000 0.274 100 L C -2.562 174.371 176.870 0.106 0.000 0.988 100 L CA -0.808 54.086 54.840 0.090 0.000 0.833 100 L CB 2.811 44.917 42.059 0.078 0.000 1.236 100 L HN -0.108 8.166 8.230 0.073 0.000 0.410 101 V N 8.083 128.081 119.914 0.139 0.000 2.444 101 V HA 0.800 nan 4.120 nan 0.000 0.294 101 V C -2.152 174.067 176.094 0.209 0.000 1.022 101 V CA -2.575 59.811 62.300 0.144 0.000 0.850 101 V CB 3.363 35.239 31.823 0.089 0.000 0.992 101 V HN 0.821 9.113 8.190 0.170 0.000 0.426 102 G N 7.582 116.489 108.800 0.179 0.000 2.519 102 G HA2 0.907 nan 3.960 nan 0.000 0.307 102 G HA3 0.907 nan 3.960 nan 0.000 0.307 102 G C -2.741 172.279 174.900 0.200 0.000 1.266 102 G CA -1.596 43.622 45.100 0.197 0.000 0.970 102 G HN 0.825 9.209 8.290 0.156 0.000 0.481 103 G N -0.709 108.219 108.800 0.215 0.000 2.342 103 G HA2 0.699 nan 3.960 nan 0.000 0.297 103 G HA3 0.699 nan 3.960 nan 0.000 0.297 103 G C -3.570 171.443 174.900 0.188 0.000 1.313 103 G CA 0.559 45.784 45.100 0.208 0.000 0.830 103 G HN 0.321 8.746 8.290 0.226 0.000 0.506 104 I N -0.956 119.710 120.570 0.159 0.000 2.534 104 I HA 0.562 nan 4.170 nan 0.000 0.286 104 I C -2.398 173.750 176.117 0.051 0.000 1.094 104 I CA -2.157 59.185 61.300 0.070 0.000 1.055 104 I CB 2.207 40.194 38.000 -0.021 0.000 1.225 104 I HN -0.135 8.190 8.210 0.192 0.000 0.435 105 D N 7.246 127.710 120.400 0.107 0.000 2.838 105 D HA 0.025 nan 4.640 nan 0.000 0.245 105 D C 0.538 176.853 176.300 0.024 0.000 1.424 105 D CA 1.014 55.066 54.000 0.085 0.000 1.214 105 D CB -0.545 40.347 40.800 0.153 0.000 0.937 105 D HN 0.194 8.659 8.370 0.159 0.000 0.232 106 T N -1.401 113.197 114.554 0.072 0.000 3.055 106 T HA 0.086 nan 4.350 nan 0.000 0.265 106 T C -0.287 174.406 174.700 -0.012 0.000 1.111 106 T CA 0.642 62.763 62.100 0.034 0.000 1.118 106 T CB -0.147 68.763 68.868 0.069 0.000 0.909 106 T HN 0.030 8.351 8.240 0.134 0.000 0.501 107 A N 0.379 123.167 122.820 -0.053 0.000 2.564 107 A HA 0.491 nan 4.320 nan 0.000 0.291 107 A C -3.612 173.762 177.584 -0.351 0.000 1.102 107 A CA -1.323 50.605 52.037 -0.182 0.000 0.660 107 A CB 0.645 19.528 19.000 -0.196 0.000 1.283 107 A HN -0.606 7.750 8.150 0.004 -0.203 0.430 108 P HA 0.656 nan 4.420 nan 0.000 0.276 108 P C -1.584 175.392 177.300 -0.541 0.000 1.244 108 P CA -0.146 62.787 63.100 -0.279 0.000 0.801 108 P CB 0.685 32.306 31.700 -0.131 0.000 1.006 109 H N -2.332 116.769 119.070 0.051 0.000 3.042 109 H HA 0.371 nan 4.556 nan 0.000 0.346 109 H C -2.179 173.160 175.328 0.018 0.000 1.294 109 H CA -0.618 55.444 56.048 0.022 0.000 1.141 109 H CB 4.201 34.083 29.762 0.201 0.000 1.872 109 H HN 0.665 8.981 8.280 0.060 0.000 0.541 110 V N -0.134 119.774 119.914 -0.010 0.000 2.697 110 V HA 0.524 nan 4.120 nan 0.000 0.300 110 V C -2.678 173.274 176.094 -0.237 0.000 1.115 110 V CA -0.656 61.646 62.300 0.003 0.000 0.912 110 V CB 2.682 34.498 31.823 -0.012 0.000 1.024 110 V HN 0.536 8.577 8.190 -0.249 0.000 0.431 111 F N 8.014 127.986 119.950 0.036 0.000 2.495 111 F HA 0.801 nan 4.527 nan 0.000 0.327 111 F C -1.633 174.173 175.800 0.010 0.000 1.103 111 F CA -2.561 55.446 58.000 0.011 0.000 0.949 111 F CB 3.964 42.960 39.000 -0.007 0.000 1.142 111 F HN 1.105 9.526 8.300 0.389 0.112 0.457 112 S N 1.578 117.370 115.700 0.153 0.000 2.442 112 S HA 0.724 nan 4.470 nan 0.000 0.297 112 S C -1.474 173.189 174.600 0.104 0.000 1.131 112 S CA -1.575 56.684 58.200 0.098 0.000 1.092 112 S CB 0.660 63.891 63.200 0.052 0.000 0.998 112 S HN 0.993 9.272 8.310 0.125 0.106 0.478 113 I N 7.113 127.730 120.570 0.077 0.000 2.465 113 I HA 0.677 nan 4.170 nan 0.000 0.291 113 I C -1.938 174.198 176.117 0.031 0.000 1.014 113 I CA -2.329 59.001 61.300 0.050 0.000 1.093 113 I CB 2.321 40.340 38.000 0.031 0.000 1.267 113 I HN 0.897 9.150 8.210 0.072 0.000 0.431 114 D N 4.837 125.250 120.400 0.021 0.000 2.326 114 D HA 0.555 nan 4.640 nan 0.000 0.248 114 D C 0.310 176.619 176.300 0.015 0.000 1.001 114 D CA -1.746 52.263 54.000 0.016 0.000 0.961 114 D CB 1.517 42.322 40.800 0.007 0.000 1.183 114 D HN 0.640 9.022 8.370 0.020 0.000 0.502 115 A N -1.155 121.678 122.820 0.021 0.000 2.194 115 A HA -0.261 nan 4.320 nan 0.000 0.220 115 A C 0.389 177.983 177.584 0.016 0.000 1.162 115 A CA 2.436 54.493 52.037 0.034 0.000 0.674 115 A CB -0.695 18.330 19.000 0.042 0.000 0.789 115 A HN 0.476 8.639 8.150 0.020 0.000 0.470 116 A N -4.649 118.167 122.820 -0.006 0.000 2.460 116 A HA 0.199 nan 4.320 nan 0.000 0.258 116 A C 0.272 177.839 177.584 -0.029 0.000 1.300 116 A CA -1.039 50.977 52.037 -0.035 0.000 0.913 116 A CB -0.077 18.895 19.000 -0.047 0.000 1.031 116 A HN -0.456 7.856 8.150 -0.003 -0.164 0.512 117 G N -0.738 108.056 108.800 -0.010 0.000 2.168 117 G HA2 -0.325 nan 3.960 nan 0.000 0.257 117 G HA3 -0.325 nan 3.960 nan 0.000 0.257 117 G C -0.294 174.600 174.900 -0.011 0.000 0.997 117 G CA 0.262 45.355 45.100 -0.011 0.000 0.708 117 G HN 0.188 8.312 8.290 0.002 0.167 0.520 118 G N -1.348 107.449 108.800 -0.005 0.000 2.380 118 G HA2 0.105 nan 3.960 nan 0.000 0.262 118 G HA3 0.105 nan 3.960 nan 0.000 0.262 118 G C -2.561 172.351 174.900 0.020 0.000 1.243 118 G CA -0.530 44.571 45.100 0.003 0.000 0.865 118 G HN -0.137 8.429 8.290 -0.005 -0.279 0.513 119 S N 2.950 118.671 115.700 0.035 0.000 2.594 119 S HA 0.757 nan 4.470 nan 0.000 0.296 119 S C -1.317 173.361 174.600 0.129 0.000 1.124 119 S CA -1.557 56.692 58.200 0.082 0.000 1.011 119 S CB 1.796 65.024 63.200 0.046 0.000 1.016 119 S HN 0.025 8.351 8.310 0.027 0.000 0.485 120 V N 6.167 126.179 119.914 0.162 0.000 2.888 120 V HA 0.425 nan 4.120 nan 0.000 0.309 120 V C -2.856 173.252 176.094 0.025 0.000 1.114 120 V CA -1.170 61.193 62.300 0.105 0.000 0.940 120 V CB 4.697 36.535 31.823 0.025 0.000 1.021 120 V HN 0.858 9.148 8.190 0.167 0.000 0.426 121 E N 5.620 125.729 120.200 -0.151 0.000 2.191 121 E HA 0.471 nan 4.350 nan 0.000 0.278 121 E C -1.424 175.003 176.600 -0.289 0.000 0.972 121 E CA -0.675 55.403 56.400 -0.537 0.000 0.804 121 E CB 1.835 31.022 29.700 -0.855 0.000 1.110 121 E HN 0.280 8.606 8.360 -0.057 0.000 0.394 122 D N 4.952 125.181 120.400 -0.284 0.000 2.636 122 D HA 0.226 nan 4.640 nan 0.000 0.275 122 D C -0.141 176.048 176.300 -0.185 0.000 1.130 122 D CA -1.603 52.270 54.000 -0.211 0.000 1.031 122 D CB 3.010 43.672 40.800 -0.230 0.000 1.451 122 D HN -0.177 7.980 8.370 -0.355 0.000 0.505 123 I N -4.791 115.683 120.570 -0.159 0.000 3.728 123 I HA 0.105 nan 4.170 nan 0.000 0.307 123 I C -2.039 174.065 176.117 -0.023 0.000 1.276 123 I CA 0.763 62.035 61.300 -0.047 0.000 1.285 123 I CB 0.072 38.118 38.000 0.077 0.000 1.038 123 I HN 0.146 8.229 8.210 -0.212 0.000 0.445 124 Y N -6.211 113.937 120.300 -0.253 0.000 2.717 124 Y HA 0.414 nan 4.550 nan 0.000 0.345 124 Y C -2.916 172.850 175.900 -0.224 0.000 1.187 124 Y CA -1.716 56.201 58.100 -0.306 0.000 1.128 124 Y CB 1.890 40.022 38.460 -0.546 0.000 1.360 124 Y HN -1.022 6.994 8.280 -0.353 0.052 0.467 125 A N -0.509 122.225 122.820 -0.144 0.000 2.590 125 A HA 0.237 nan 4.320 nan 0.000 0.294 125 A C -2.928 174.585 177.584 -0.120 0.000 1.046 125 A CA 0.477 52.421 52.037 -0.154 0.000 0.684 125 A CB 3.427 22.422 19.000 -0.007 0.000 1.279 125 A HN 0.544 8.671 8.150 -0.038 0.000 0.415 126 S N -0.970 114.675 115.700 -0.091 0.000 2.607 126 S HA 0.778 nan 4.470 nan 0.000 0.303 126 S C -0.937 173.781 174.600 0.197 0.000 1.086 126 S CA -2.031 56.183 58.200 0.023 0.000 0.995 126 S CB 1.639 64.794 63.200 -0.076 0.000 1.084 126 S HN -0.246 8.138 8.310 0.122 0.000 0.507 127 T N 5.215 119.836 114.554 0.112 0.000 2.912 127 T HA 0.550 nan 4.350 nan 0.000 0.299 127 T C -2.082 172.660 174.700 0.070 0.000 1.052 127 T CA -0.646 61.510 62.100 0.094 0.000 0.996 127 T CB 2.381 71.292 68.868 0.073 0.000 1.070 127 T HN 0.681 8.863 8.240 0.075 0.104 0.465 128 G N 5.610 114.441 108.800 0.053 0.000 2.479 128 G HA2 -0.254 nan 3.960 nan 0.000 0.686 128 G HA3 -0.254 nan 3.960 nan 0.000 0.686 128 G C -0.370 174.542 174.900 0.020 0.000 1.295 128 G CA 0.035 45.159 45.100 0.039 0.000 0.922 128 G HN -0.378 8.077 8.290 0.048 -0.136 0.582 129 S N 3.306 119.018 115.700 0.020 0.000 2.389 129 S HA -0.299 nan 4.470 nan 0.000 0.231 129 S C 1.320 175.907 174.600 -0.022 0.000 1.052 129 S CA 2.821 61.025 58.200 0.007 0.000 1.053 129 S CB -0.121 63.100 63.200 0.034 0.000 0.886 129 S HN 0.286 8.614 8.310 0.030 0.000 0.456 130 G N -1.661 107.150 108.800 0.018 0.000 3.284 130 G HA2 0.257 nan 3.960 nan 0.000 0.236 130 G HA3 0.257 nan 3.960 nan 0.000 0.236 130 G C 0.778 175.655 174.900 -0.039 0.000 1.158 130 G CA -0.577 44.534 45.100 0.018 0.000 0.774 130 G HN -0.732 7.562 8.290 0.045 0.023 0.545 131 S N 3.275 118.967 115.700 -0.014 0.000 2.378 131 S HA -0.288 nan 4.470 nan 0.000 0.229 131 S C -0.725 173.957 174.600 0.136 0.000 1.052 131 S CA 5.694 63.954 58.200 0.100 0.000 1.084 131 S CB -2.084 61.185 63.200 0.115 0.000 0.950 131 S HN 0.405 8.520 8.310 -0.017 0.185 0.440 132 P HA -0.195 nan 4.420 nan 0.000 0.215 132 P C 1.581 178.898 177.300 0.029 0.000 1.157 132 P CA 2.901 65.934 63.100 -0.111 0.000 0.874 132 P CB -0.225 31.268 31.700 -0.345 0.000 0.790 133 F N -3.853 116.164 119.950 0.111 0.000 2.046 133 F HA -0.358 nan 4.527 nan 0.000 0.297 133 F C 2.230 178.083 175.800 0.087 0.000 1.123 133 F CA 2.343 60.393 58.000 0.083 0.000 1.199 133 F CB -1.649 37.385 39.000 0.056 0.000 0.972 133 F HN -0.739 7.144 8.300 -0.694 0.000 0.474 134 V N -0.519 119.547 119.914 0.253 0.000 2.332 134 V HA -0.495 nan 4.120 nan 0.000 0.248 134 V C 1.229 177.378 176.094 0.091 0.000 1.055 134 V CA 4.108 66.481 62.300 0.122 0.000 1.038 134 V CB -0.702 31.149 31.823 0.047 0.000 0.651 134 V HN -0.634 7.706 8.190 0.251 0.000 0.450 135 Y N -1.252 119.107 120.300 0.097 0.000 2.298 135 Y HA -0.392 nan 4.550 nan 0.000 0.287 135 Y C 2.242 178.215 175.900 0.121 0.000 1.164 135 Y CA 4.113 62.283 58.100 0.117 0.000 1.229 135 Y CB -0.783 37.714 38.460 0.062 0.000 0.977 135 Y HN 0.631 9.096 8.280 0.309 0.000 0.538 136 G N -0.859 108.090 108.800 0.248 0.000 2.505 136 G HA2 -0.427 nan 3.960 nan 0.000 0.214 136 G HA3 -0.427 nan 3.960 nan 0.000 0.214 136 G C 0.593 175.570 174.900 0.128 0.000 1.237 136 G CA 1.581 46.794 45.100 0.187 0.000 0.802 136 G HN -0.330 7.977 8.290 0.262 0.141 0.549 137 V N 1.041 121.015 119.914 0.099 0.000 2.380 137 V HA -0.374 nan 4.120 nan 0.000 0.251 137 V C 1.699 177.805 176.094 0.020 0.000 1.063 137 V CA 2.853 65.183 62.300 0.051 0.000 1.055 137 V CB -0.671 31.173 31.823 0.034 0.000 0.657 137 V HN -0.549 7.716 8.190 0.126 0.000 0.455 138 L N -0.021 121.197 121.223 -0.008 0.000 2.027 138 L HA -0.302 nan 4.340 nan 0.000 0.206 138 L C 2.260 179.108 176.870 -0.037 0.000 1.074 138 L CA 3.341 58.108 54.840 -0.122 0.000 0.745 138 L CB -1.064 40.835 42.059 -0.267 0.000 0.898 138 L HN 0.099 8.323 8.230 0.017 0.015 0.433 139 E N -1.012 119.258 120.200 0.117 0.000 2.265 139 E HA -0.289 nan 4.350 nan 0.000 0.196 139 E C 1.818 178.489 176.600 0.118 0.000 0.996 139 E CA 2.561 59.076 56.400 0.193 0.000 0.832 139 E CB -0.412 29.423 29.700 0.224 0.000 0.756 139 E HN -0.367 8.083 8.360 0.151 0.000 0.491 140 S N -1.959 113.787 115.700 0.077 0.000 2.421 140 S HA -0.027 nan 4.470 nan 0.000 0.224 140 S C 1.332 175.946 174.600 0.024 0.000 1.035 140 S CA 2.150 60.381 58.200 0.051 0.000 0.953 140 S CB 0.785 64.012 63.200 0.045 0.000 0.810 140 S HN -0.239 7.978 8.310 0.076 0.138 0.497 141 Q N -2.466 117.340 119.800 0.010 0.000 2.185 141 Q HA 0.109 nan 4.340 nan 0.000 0.234 141 Q C -0.767 175.204 176.000 -0.048 0.000 0.819 141 Q CA -0.440 55.351 55.803 -0.020 0.000 0.961 141 Q CB 2.834 31.559 28.738 -0.022 0.000 1.140 141 Q HN -0.140 8.035 8.270 0.012 0.102 0.492 142 Y N 1.606 121.801 120.300 -0.174 0.000 2.425 142 Y HA -0.205 nan 4.550 nan 0.000 0.331 142 Y C -1.404 174.407 175.900 -0.149 0.000 1.157 142 Y CA 0.993 58.951 58.100 -0.236 0.000 1.372 142 Y CB 0.680 38.838 38.460 -0.504 0.000 1.253 142 Y HN -0.467 7.740 8.280 0.040 0.097 0.536 143 S N 6.850 121.896 115.700 -1.090 0.000 2.619 143 S HA 0.302 nan 4.470 nan 0.000 0.280 143 S C 0.123 174.161 174.600 -0.937 0.000 1.150 143 S CA -2.366 55.340 58.200 -0.822 0.000 0.978 143 S CB 1.745 64.722 63.200 -0.371 0.000 1.041 143 S HN -0.111 7.600 8.310 -0.999 0.000 0.485 144 E N 6.420 126.223 120.200 -0.661 0.000 2.510 144 E HA -0.229 nan 4.350 nan 0.000 0.202 144 E C 0.663 177.158 176.600 -0.174 0.000 1.072 144 E CA 1.558 57.786 56.400 -0.286 0.000 0.883 144 E CB -1.144 28.534 29.700 -0.036 0.000 0.818 144 E HN 0.685 8.735 8.360 -0.517 0.000 0.548 145 K N -2.022 118.259 120.400 -0.198 0.000 2.493 145 K HA 0.029 nan 4.320 nan 0.000 0.207 145 K C -0.173 176.354 176.600 -0.122 0.000 1.033 145 K CA -0.910 55.302 56.287 -0.124 0.000 1.161 145 K CB -0.371 32.068 32.500 -0.101 0.000 0.873 145 K HN -0.741 7.277 8.250 -0.258 0.077 0.491 146 M N -0.247 119.262 119.600 -0.152 0.000 2.283 146 M HA 0.023 nan 4.480 nan 0.000 0.314 146 M C -0.182 176.076 176.300 -0.070 0.000 1.153 146 M CA -0.008 55.222 55.300 -0.116 0.000 1.084 146 M CB 1.583 34.098 32.600 -0.141 0.000 1.468 146 M HN -0.716 7.368 8.290 -0.199 0.087 0.474 147 T N -3.018 111.504 114.554 -0.054 0.000 2.934 147 T HA 0.334 nan 4.350 nan 0.000 0.283 147 T C 0.828 175.510 174.700 -0.030 0.000 1.005 147 T CA -1.926 60.152 62.100 -0.038 0.000 1.041 147 T CB 2.423 71.270 68.868 -0.034 0.000 1.042 147 T HN -0.144 8.315 8.240 -0.058 -0.255 0.505 148 V N 1.854 121.754 119.914 -0.023 0.000 2.453 148 V HA -0.256 nan 4.120 nan 0.000 0.252 148 V C 0.849 176.929 176.094 -0.023 0.000 1.068 148 V CA 3.599 65.887 62.300 -0.020 0.000 1.070 148 V CB -0.202 31.609 31.823 -0.020 0.000 0.664 148 V HN 0.450 8.626 8.190 -0.023 0.000 0.461 149 D N -1.633 118.752 120.400 -0.025 0.000 2.162 149 D HA -0.180 nan 4.640 nan 0.000 0.203 149 D C 2.106 178.390 176.300 -0.027 0.000 0.967 149 D CA 3.831 57.816 54.000 -0.026 0.000 0.840 149 D CB 0.048 40.833 40.800 -0.024 0.000 0.972 149 D HN -0.496 7.825 8.370 -0.026 0.034 0.482 150 E N 0.137 120.319 120.200 -0.031 0.000 2.077 150 E HA -0.333 nan 4.350 nan 0.000 0.193 150 E C 2.299 178.881 176.600 -0.030 0.000 0.989 150 E CA 2.428 58.806 56.400 -0.035 0.000 0.800 150 E CB -0.055 29.616 29.700 -0.048 0.000 0.746 150 E HN -0.254 8.013 8.360 -0.032 0.074 0.452 151 G N -0.318 108.468 108.800 -0.024 0.000 2.545 151 G HA2 -0.377 nan 3.960 nan 0.000 0.217 151 G HA3 -0.377 nan 3.960 nan 0.000 0.217 151 G C 0.755 175.646 174.900 -0.015 0.000 1.218 151 G CA 2.159 47.254 45.100 -0.009 0.000 0.787 151 G HN 0.355 8.629 8.290 -0.027 0.000 0.571 152 V N 1.386 121.287 119.914 -0.021 0.000 2.370 152 V HA -0.460 nan 4.120 nan 0.000 0.252 152 V C 1.207 177.286 176.094 -0.025 0.000 1.068 152 V CA 3.311 65.595 62.300 -0.026 0.000 1.061 152 V CB -0.354 31.451 31.823 -0.031 0.000 0.656 152 V HN -0.106 8.071 8.190 -0.022 0.000 0.455 153 D N -0.108 120.277 120.400 -0.024 0.000 2.084 153 D HA -0.257 nan 4.640 nan 0.000 0.196 153 D C 1.893 178.180 176.300 -0.022 0.000 0.985 153 D CA 4.067 58.053 54.000 -0.023 0.000 0.826 153 D CB -0.351 40.435 40.800 -0.023 0.000 0.978 153 D HN -0.815 7.443 8.370 -0.024 0.098 0.456 154 L N 0.300 121.509 121.223 -0.023 0.000 1.978 154 L HA -0.445 nan 4.340 nan 0.000 0.218 154 L C 1.590 178.445 176.870 -0.025 0.000 1.075 154 L CA 3.450 58.276 54.840 -0.023 0.000 0.767 154 L CB -0.443 41.605 42.059 -0.019 0.000 0.890 154 L HN -0.130 8.086 8.230 -0.024 0.000 0.434 155 V N -0.786 119.113 119.914 -0.026 0.000 2.252 155 V HA -0.569 nan 4.120 nan 0.000 0.249 155 V C 2.058 178.140 176.094 -0.020 0.000 1.056 155 V CA 4.848 67.131 62.300 -0.028 0.000 1.022 155 V CB -0.763 31.043 31.823 -0.028 0.000 0.641 155 V HN -0.203 7.973 8.190 -0.023 0.000 0.445 156 I N -2.289 118.270 120.570 -0.019 0.000 2.264 156 I HA -0.650 nan 4.170 nan 0.000 0.248 156 I C 1.946 178.057 176.117 -0.010 0.000 1.111 156 I CA 4.054 65.345 61.300 -0.015 0.000 1.382 156 I CB -0.698 37.292 38.000 -0.017 0.000 1.060 156 I HN -0.394 7.740 8.210 -0.021 0.063 0.418 157 R N -1.009 119.484 120.500 -0.012 0.000 2.070 157 R HA -0.394 nan 4.340 nan 0.000 0.232 157 R C 2.175 178.474 176.300 -0.000 0.000 1.138 157 R CA 3.753 59.848 56.100 -0.009 0.000 0.936 157 R CB -0.445 29.848 30.300 -0.012 0.000 0.839 157 R HN 0.270 8.445 8.270 -0.015 0.085 0.429 158 A N 0.179 122.999 122.820 -0.001 0.000 1.869 158 A HA -0.314 nan 4.320 nan 0.000 0.218 158 A C 2.223 179.827 177.584 0.033 0.000 1.203 158 A CA 3.133 55.178 52.037 0.014 0.000 0.638 158 A CB -0.874 18.121 19.000 -0.009 0.000 0.831 158 A HN 0.208 8.352 8.150 -0.010 0.000 0.450 159 I N -3.167 117.416 120.570 0.022 0.000 2.264 159 I HA -0.604 nan 4.170 nan 0.000 0.248 159 I C 2.108 178.246 176.117 0.034 0.000 1.111 159 I CA 4.004 65.324 61.300 0.034 0.000 1.382 159 I CB -0.389 37.622 38.000 0.018 0.000 1.060 159 I HN -0.015 8.199 8.210 0.006 0.000 0.418 160 S N 0.077 115.786 115.700 0.015 0.000 2.383 160 S HA -0.387 nan 4.470 nan 0.000 0.229 160 S C 1.779 176.380 174.600 0.000 0.000 1.030 160 S CA 4.168 62.372 58.200 0.006 0.000 1.002 160 S CB -0.535 62.663 63.200 -0.004 0.000 0.829 160 S HN -0.380 7.863 8.310 0.009 0.072 0.467 161 A N 0.601 123.423 122.820 0.004 0.000 1.858 161 A HA -0.267 nan 4.320 nan 0.000 0.216 161 A C 1.676 179.239 177.584 -0.034 0.000 1.190 161 A CA 2.896 54.921 52.037 -0.021 0.000 0.617 161 A CB -0.866 18.137 19.000 0.006 0.000 0.827 161 A HN -0.023 8.044 8.150 0.013 0.091 0.443 162 A N -1.986 120.885 122.820 0.085 0.000 1.917 162 A HA -0.394 nan 4.320 nan 0.000 0.219 162 A C 2.092 179.748 177.584 0.121 0.000 1.182 162 A CA 3.100 55.275 52.037 0.231 0.000 0.633 162 A CB -0.815 18.350 19.000 0.275 0.000 0.819 162 A HN -0.212 7.998 8.150 0.100 0.000 0.448 163 K N -4.046 116.390 120.400 0.060 0.000 2.152 163 K HA -0.340 nan 4.320 nan 0.000 0.206 163 K C 2.211 178.808 176.600 -0.005 0.000 1.048 163 K CA 2.862 59.171 56.287 0.036 0.000 0.933 163 K CB -0.395 32.118 32.500 0.022 0.000 0.721 163 K HN -0.098 8.106 8.250 0.055 0.079 0.447 164 Q N -2.826 116.938 119.800 -0.060 0.000 2.083 164 Q HA -0.117 nan 4.340 nan 0.000 0.198 164 Q C 1.809 177.716 176.000 -0.155 0.000 0.969 164 Q CA 2.095 57.838 55.803 -0.100 0.000 0.838 164 Q CB 0.267 28.931 28.738 -0.122 0.000 0.900 164 Q HN -0.235 7.852 8.270 -0.060 0.147 0.436 165 R N -3.467 116.845 120.500 -0.313 0.000 2.334 165 R HA 0.163 nan 4.340 nan 0.000 0.216 165 R C -0.853 175.431 176.300 -0.027 0.000 0.905 165 R CA -0.909 54.933 56.100 -0.430 0.000 1.064 165 R CB 0.555 30.083 30.300 -1.287 0.000 1.046 165 R HN -0.685 7.374 8.270 -0.352 0.000 0.508 166 D N -1.239 119.234 120.400 0.122 0.000 2.421 166 D HA 0.244 nan 4.640 nan 0.000 0.254 166 D C 0.146 176.521 176.300 0.125 0.000 1.238 166 D CA -1.165 52.980 54.000 0.242 0.000 0.919 166 D CB 1.396 42.422 40.800 0.377 0.000 1.152 166 D HN -0.549 7.799 8.370 0.044 0.048 0.552 167 S N 6.062 121.820 115.700 0.097 0.000 2.440 167 S HA -0.280 nan 4.470 nan 0.000 0.238 167 S C 1.383 176.024 174.600 0.068 0.000 1.010 167 S CA 2.554 60.795 58.200 0.068 0.000 0.972 167 S CB -0.062 63.173 63.200 0.060 0.000 0.774 167 S HN 0.580 8.954 8.310 0.106 0.000 0.501 168 A N 0.799 123.665 122.820 0.077 0.000 2.206 168 A HA 0.028 nan 4.320 nan 0.000 0.211 168 A C -0.610 177.011 177.584 0.062 0.000 1.158 168 A CA 0.682 52.758 52.037 0.064 0.000 0.761 168 A CB 0.043 19.079 19.000 0.060 0.000 0.801 168 A HN -0.241 8.220 8.150 0.093 -0.255 0.473 169 S N -3.712 112.031 115.700 0.072 0.000 2.621 169 S HA 0.420 nan 4.470 nan 0.000 0.302 169 S C -1.424 173.207 174.600 0.051 0.000 1.093 169 S CA -0.915 57.323 58.200 0.064 0.000 1.017 169 S CB 2.251 65.501 63.200 0.084 0.000 1.077 169 S HN -0.371 7.823 8.310 0.083 0.166 0.517 170 G N -1.300 107.524 108.800 0.041 0.000 2.323 170 G HA2 -0.075 nan 3.960 nan 0.000 0.291 170 G HA3 -0.075 nan 3.960 nan 0.000 0.291 170 G C -2.384 172.530 174.900 0.024 0.000 1.278 170 G CA 0.258 45.377 45.100 0.031 0.000 0.860 170 G HN -0.109 8.487 8.290 0.038 -0.283 0.504 171 G N -3.587 105.225 108.800 0.020 0.000 2.855 171 G HA2 -0.364 nan 3.960 nan 0.000 0.352 171 G HA3 -0.364 nan 3.960 nan 0.000 0.352 171 G C -1.123 173.782 174.900 0.008 0.000 1.415 171 G CA -0.299 44.810 45.100 0.015 0.000 0.871 171 G HN -0.115 8.187 8.290 0.020 0.000 0.543 172 M N -0.147 119.455 119.600 0.004 0.000 2.290 172 M HA -0.151 nan 4.480 nan 0.000 0.356 172 M C -0.747 175.549 176.300 -0.007 0.000 1.448 172 M CA 0.482 55.781 55.300 -0.002 0.000 0.993 172 M CB 0.405 33.002 32.600 -0.005 0.000 1.934 172 M HN 0.214 8.508 8.290 0.006 0.000 0.461 173 I N 6.693 127.258 120.570 -0.008 0.000 2.371 173 I HA 0.066 nan 4.170 nan 0.000 0.290 173 I C -1.340 174.765 176.117 -0.020 0.000 1.028 173 I CA -1.465 59.828 61.300 -0.011 0.000 1.345 173 I CB 0.766 38.761 38.000 -0.007 0.000 1.407 173 I HN 0.043 8.249 8.210 -0.006 0.000 0.501 174 D N 6.764 127.147 120.400 -0.029 0.000 2.646 174 D HA 0.257 nan 4.640 nan 0.000 0.245 174 D C -2.567 173.707 176.300 -0.044 0.000 1.099 174 D CA -1.451 52.527 54.000 -0.038 0.000 0.849 174 D CB 3.122 43.896 40.800 -0.042 0.000 1.448 174 D HN 0.236 8.588 8.370 -0.029 0.000 0.489 175 V N -0.366 119.517 119.914 -0.051 0.000 2.815 175 V HA 0.894 nan 4.120 nan 0.000 0.314 175 V C -2.185 173.845 176.094 -0.105 0.000 1.064 175 V CA -2.955 59.307 62.300 -0.064 0.000 0.952 175 V CB 3.581 35.371 31.823 -0.054 0.000 1.020 175 V HN 0.267 8.427 8.190 -0.050 0.000 0.439 176 A N 5.509 128.243 122.820 -0.145 0.000 2.398 176 A HA 0.860 nan 4.320 nan 0.000 0.301 176 A C -3.164 174.262 177.584 -0.263 0.000 1.041 176 A CA -1.344 50.509 52.037 -0.306 0.000 0.711 176 A CB 3.437 22.133 19.000 -0.507 0.000 1.240 176 A HN 0.454 8.542 8.150 -0.104 0.000 0.420 177 V N 3.975 123.730 119.914 -0.265 0.000 2.495 177 V HA 0.956 nan 4.120 nan 0.000 0.298 177 V C -2.460 173.544 176.094 -0.150 0.000 1.031 177 V CA -2.756 59.454 62.300 -0.149 0.000 0.871 177 V CB 3.118 34.887 31.823 -0.090 0.000 0.988 177 V HN 0.918 8.924 8.190 -0.307 0.000 0.432 178 I N 8.200 128.742 120.570 -0.047 0.000 2.418 178 I HA 0.813 nan 4.170 nan 0.000 0.287 178 I C -2.879 173.272 176.117 0.058 0.000 1.008 178 I CA -1.878 59.453 61.300 0.052 0.000 1.104 178 I CB 2.339 40.460 38.000 0.203 0.000 1.264 178 I HN 0.671 8.869 8.210 -0.020 0.000 0.438 179 T N 7.749 122.342 114.554 0.064 0.000 2.906 179 T HA 0.579 nan 4.350 nan 0.000 0.295 179 T C -0.402 174.301 174.700 0.005 0.000 1.061 179 T CA -1.794 60.317 62.100 0.019 0.000 1.000 179 T CB 2.896 71.768 68.868 0.006 0.000 1.103 179 T HN 0.229 8.528 8.240 0.097 0.000 0.486 180 R N 4.328 124.767 120.500 -0.102 0.000 2.096 180 R HA -0.274 nan 4.340 nan 0.000 0.235 180 R C 1.254 177.521 176.300 -0.054 0.000 1.127 180 R CA 2.995 58.955 56.100 -0.234 0.000 0.968 180 R CB -0.169 29.993 30.300 -0.230 0.000 0.861 180 R HN 0.669 8.885 8.270 -0.090 0.000 0.440 181 K N -0.451 119.946 120.400 -0.005 0.000 1.991 181 K HA -0.271 nan 4.320 nan 0.000 0.212 181 K C 0.832 177.482 176.600 0.083 0.000 1.049 181 K CA 2.338 58.645 56.287 0.033 0.000 0.932 181 K CB -0.526 31.984 32.500 0.016 0.000 0.717 181 K HN -0.757 7.458 8.250 -0.022 0.022 0.441 182 D N -4.466 115.987 120.400 0.090 0.000 2.367 182 D HA 0.028 nan 4.640 nan 0.000 0.207 182 D C 0.368 176.771 176.300 0.171 0.000 1.034 182 D CA 0.228 54.290 54.000 0.104 0.000 0.861 182 D CB 0.814 41.649 40.800 0.058 0.000 0.943 182 D HN -0.341 8.069 8.370 0.067 0.000 0.515 183 G N -0.652 108.316 108.800 0.280 0.000 2.584 183 G HA2 -0.395 nan 3.960 nan 0.000 0.229 183 G HA3 -0.395 nan 3.960 nan 0.000 0.229 183 G C -1.868 173.216 174.900 0.306 0.000 1.320 183 G CA -0.336 45.027 45.100 0.437 0.000 0.891 183 G HN -0.016 8.316 8.290 0.230 0.095 0.573 184 Y N 2.945 123.330 120.300 0.141 0.000 2.436 184 Y HA 0.244 nan 4.550 nan 0.000 0.343 184 Y C -1.182 174.748 175.900 0.051 0.000 1.008 184 Y CA 0.372 58.526 58.100 0.090 0.000 1.241 184 Y CB 0.252 38.754 38.460 0.070 0.000 1.153 184 Y HN -0.537 7.942 8.280 0.331 0.000 0.521 185 V N 9.022 128.785 119.914 -0.253 0.000 2.588 185 V HA 0.421 nan 4.120 nan 0.000 0.304 185 V C -2.803 173.065 176.094 -0.378 0.000 1.042 185 V CA -2.223 59.956 62.300 -0.202 0.000 0.877 185 V CB 4.194 35.972 31.823 -0.075 0.000 0.996 185 V HN 0.651 8.652 8.190 -0.315 0.000 0.425 186 Q N 6.531 126.182 119.800 -0.249 0.000 2.314 186 Q HA 0.350 nan 4.340 nan 0.000 0.259 186 Q C -0.736 175.201 176.000 -0.105 0.000 0.951 186 Q CA -1.417 54.263 55.803 -0.204 0.000 0.909 186 Q CB 1.498 30.190 28.738 -0.076 0.000 1.236 186 Q HN 0.306 8.509 8.270 -0.112 0.000 0.444 187 L N 8.894 130.057 121.223 -0.101 0.000 2.483 187 L HA 0.070 nan 4.340 nan 0.000 0.276 187 L C -1.698 175.146 176.870 -0.043 0.000 1.213 187 L CA -1.028 53.774 54.840 -0.064 0.000 0.843 187 L CB -0.385 41.639 42.059 -0.059 0.000 1.107 187 L HN -0.073 8.083 8.230 -0.123 0.000 0.487 188 P HA 0.069 nan 4.420 nan 0.000 0.271 188 P C 0.708 177.996 177.300 -0.020 0.000 1.216 188 P CA -0.513 62.575 63.100 -0.020 0.000 0.771 188 P CB 0.953 32.644 31.700 -0.015 0.000 0.864 189 T N 4.842 119.387 114.554 -0.016 0.000 2.653 189 T HA -0.418 nan 4.350 nan 0.000 0.268 189 T C 1.429 176.121 174.700 -0.013 0.000 1.035 189 T CA 4.580 66.671 62.100 -0.015 0.000 1.154 189 T CB -0.497 68.364 68.868 -0.011 0.000 0.862 189 T HN 0.552 8.783 8.240 -0.014 0.000 0.441 190 D N -0.767 119.627 120.400 -0.011 0.000 2.104 190 D HA -0.310 nan 4.640 nan 0.000 0.194 190 D C 2.069 178.362 176.300 -0.012 0.000 0.994 190 D CA 3.818 57.813 54.000 -0.009 0.000 0.830 190 D CB -0.888 39.908 40.800 -0.007 0.000 0.959 190 D HN 0.362 8.726 8.370 -0.010 0.000 0.452 191 Q N 0.233 120.024 119.800 -0.014 0.000 2.135 191 Q HA -0.309 nan 4.340 nan 0.000 0.204 191 Q C 2.301 178.290 176.000 -0.018 0.000 0.981 191 Q CA 2.829 58.623 55.803 -0.016 0.000 0.856 191 Q CB -0.190 28.537 28.738 -0.018 0.000 0.902 191 Q HN -0.720 7.542 8.270 -0.014 0.000 0.425 192 I N -0.211 120.348 120.570 -0.019 0.000 2.090 192 I HA -0.599 nan 4.170 nan 0.000 0.236 192 I C 1.610 177.717 176.117 -0.016 0.000 1.064 192 I CA 4.170 65.457 61.300 -0.020 0.000 1.324 192 I CB 0.047 38.033 38.000 -0.022 0.000 1.044 192 I HN -0.191 7.928 8.210 -0.020 0.079 0.399 193 E N -0.904 119.288 120.200 -0.013 0.000 2.267 193 E HA -0.453 nan 4.350 nan 0.000 0.197 193 E C 2.462 179.056 176.600 -0.010 0.000 0.998 193 E CA 3.094 59.487 56.400 -0.011 0.000 0.830 193 E CB -0.680 29.015 29.700 -0.008 0.000 0.751 193 E HN 0.012 8.364 8.360 -0.013 0.000 0.491 194 S N 1.635 117.328 115.700 -0.011 0.000 2.345 194 S HA -0.282 nan 4.470 nan 0.000 0.220 194 S C 2.014 176.607 174.600 -0.012 0.000 1.031 194 S CA 3.378 61.572 58.200 -0.011 0.000 0.996 194 S CB -0.250 62.943 63.200 -0.011 0.000 0.882 194 S HN 0.235 8.425 8.310 -0.012 0.113 0.445 195 R N 0.936 121.428 120.500 -0.014 0.000 2.105 195 R HA -0.318 nan 4.340 nan 0.000 0.239 195 R C 2.646 178.938 176.300 -0.014 0.000 1.135 195 R CA 3.377 59.468 56.100 -0.015 0.000 0.967 195 R CB -0.176 30.114 30.300 -0.017 0.000 0.861 195 R HN -0.283 7.978 8.270 -0.015 0.000 0.442 196 I N -0.205 120.358 120.570 -0.013 0.000 2.099 196 I HA -0.597 nan 4.170 nan 0.000 0.239 196 I C 1.376 177.487 176.117 -0.011 0.000 1.066 196 I CA 4.138 65.431 61.300 -0.011 0.000 1.324 196 I CB -0.390 37.604 38.000 -0.010 0.000 1.037 196 I HN 0.022 8.147 8.210 -0.013 0.078 0.401 197 R N -0.984 119.510 120.500 -0.010 0.000 2.094 197 R HA -0.408 nan 4.340 nan 0.000 0.239 197 R C 2.621 178.915 176.300 -0.010 0.000 1.137 197 R CA 3.520 59.615 56.100 -0.009 0.000 0.943 197 R CB -0.342 29.953 30.300 -0.008 0.000 0.850 197 R HN -0.306 7.958 8.270 -0.010 0.000 0.433 198 K N 0.640 121.034 120.400 -0.010 0.000 2.063 198 K HA -0.222 nan 4.320 nan 0.000 0.208 198 K C 1.687 178.280 176.600 -0.012 0.000 1.048 198 K CA 2.773 59.054 56.287 -0.011 0.000 0.928 198 K CB -0.206 32.286 32.500 -0.012 0.000 0.713 198 K HN -0.187 8.057 8.250 -0.011 0.000 0.442 199 L N -3.423 117.793 121.223 -0.012 0.000 2.552 199 L HA -0.042 nan 4.340 nan 0.000 0.227 199 L C 0.432 177.295 176.870 -0.012 0.000 1.146 199 L CA 0.390 55.222 54.840 -0.013 0.000 0.858 199 L CB 0.272 42.323 42.059 -0.014 0.000 0.969 199 L HN -0.121 8.017 8.230 -0.012 0.084 0.451 200 G N -2.509 106.284 108.800 -0.011 0.000 2.147 200 G HA2 -0.396 nan 3.960 nan 0.000 0.244 200 G HA3 -0.396 nan 3.960 nan 0.000 0.244 200 G C -0.348 174.545 174.900 -0.012 0.000 1.005 200 G CA 0.429 45.523 45.100 -0.011 0.000 0.713 200 G HN -0.412 7.681 8.290 -0.011 0.191 0.515 201 L N -2.042 119.174 121.223 -0.011 0.000 2.569 201 L HA 0.174 nan 4.340 nan 0.000 0.247 201 L C -0.707 176.157 176.870 -0.010 0.000 1.135 201 L CA -0.324 54.509 54.840 -0.012 0.000 0.812 201 L CB 1.030 43.083 42.059 -0.011 0.000 1.431 201 L HN -0.517 7.675 8.230 -0.011 0.031 0.499 202 I N -1.100 119.464 120.570 -0.010 0.000 2.969 202 I HA 0.163 nan 4.170 nan 0.000 0.307 202 I C -1.267 174.847 176.117 -0.006 0.000 1.149 202 I CA -0.910 60.385 61.300 -0.008 0.000 1.008 202 I CB 2.505 40.499 38.000 -0.009 0.000 1.232 202 I HN 0.020 8.224 8.210 -0.011 0.000 0.435 203 L N 0.000 121.221 121.223 -0.003 0.000 2.949 203 L HA 0.000 nan 4.340 nan 0.000 0.249 203 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 203 L CB 0.000 42.060 42.059 0.002 0.000 0.961 203 L HN 0.000 8.228 8.230 -0.004 0.000 0.502