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 2hvs_1_B DATA FIRST_RESID 0 DATA SEQUENCE SMFKKYSSLE NHYNSKFIEK LYSLGLTGGE WVAREKIHGT NFSLIIERDK DATA SEQUENCE VTCAKRTGPI LPAEDFFGYE IILKNYADSI KAVQDIMETS AVVSYQVFGE DATA SEQUENCE FAGPGIQKNV DYGDKDFYVF DIIVTTESGD VTYVDDYMME SFCNTFKFKM DATA SEQUENCE APLLGRGKFE ELIKLPNDLD SVVQDYNFTV DHAGLVDANK CVWNAEAKGE DATA SEQUENCE VFTAEGYVLK PCYPSWLRNG NRVAIKCKNS KXXXXXXXXX XXXXXXXLSE DATA SEQUENCE ADNKLVGILA CYVTLNRVNN VISKIGEIGP KDFGKVMGLT VQDILEETSR DATA SEQUENCE EGITLTQADN PSLIKKELVK MVQDVLRPAW IELVS 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.615 174.600 0.025 0.000 1.055 0 S CA 0.000 58.209 58.200 0.015 0.000 1.107 0 S CB 0.000 63.220 63.200 0.034 0.000 0.593 1 M N 3.170 122.776 119.600 0.010 0.000 2.453 1 M HA 0.315 4.795 4.480 0.000 0.000 0.239 1 M C 0.014 176.301 176.300 -0.021 0.000 1.151 1 M CA -0.212 55.075 55.300 -0.022 0.000 0.989 1 M CB -1.330 31.233 32.600 -0.062 0.000 1.548 1 M HN 0.644 nan 8.290 nan 0.000 0.479 2 F N 2.754 122.657 119.950 -0.077 0.000 2.529 2 F HA 0.147 4.674 4.527 0.000 0.000 0.365 2 F C 0.097 175.897 175.800 0.001 0.000 1.102 2 F CA 0.513 58.473 58.000 -0.066 0.000 1.271 2 F CB 0.427 39.383 39.000 -0.073 0.000 1.120 2 F HN -0.125 nan 8.300 nan 0.000 0.579 3 K N 6.261 126.067 120.400 -0.992 0.000 2.507 3 K HA 0.174 4.494 4.320 0.000 0.000 0.252 3 K C -0.933 175.226 176.600 -0.735 0.000 0.943 3 K CA -1.037 54.920 56.287 -0.550 0.000 0.808 3 K CB 1.934 34.305 32.500 -0.215 0.000 1.142 3 K HN 0.663 nan 8.250 nan 0.000 0.426 4 K N 2.183 122.391 120.400 -0.320 0.000 2.489 4 K HA -0.057 4.263 4.320 0.000 0.000 0.278 4 K C -0.379 176.228 176.600 0.010 0.000 1.000 4 K CA -0.034 56.302 56.287 0.083 0.000 1.012 4 K CB 0.246 32.908 32.500 0.271 0.000 0.903 4 K HN 0.402 nan 8.250 nan 0.000 0.485 5 Y N 3.410 123.590 120.300 -0.200 0.000 2.497 5 Y HA -0.028 4.522 4.550 0.000 0.000 0.334 5 Y C 0.066 175.852 175.900 -0.191 0.000 1.199 5 Y CA 0.056 57.794 58.100 -0.604 0.000 1.425 5 Y CB 0.431 38.449 38.460 -0.736 0.000 1.291 5 Y HN 0.700 nan 8.280 nan 0.000 0.562 6 S N 3.581 118.732 115.700 -0.915 0.000 2.552 6 S HA 0.151 4.621 4.470 0.000 0.000 0.289 6 S C 0.143 174.343 174.600 -0.666 0.000 1.304 6 S CA -0.667 57.143 58.200 -0.650 0.000 1.063 6 S CB 0.336 63.137 63.200 -0.664 0.000 0.848 6 S HN 0.670 nan 8.310 nan 0.000 0.499 7 S N 2.341 117.845 115.700 -0.327 0.000 2.592 7 S HA 0.454 4.924 4.470 0.000 0.000 0.271 7 S C 0.150 174.577 174.600 -0.288 0.000 1.326 7 S CA -0.718 57.342 58.200 -0.233 0.000 1.024 7 S CB 0.068 63.187 63.200 -0.136 0.000 0.921 7 S HN 0.626 nan 8.310 nan 0.000 0.527 8 L N 1.866 122.948 121.223 -0.236 0.000 2.334 8 L HA 0.611 4.951 4.340 0.000 0.000 0.272 8 L C 0.130 176.830 176.870 -0.283 0.000 1.020 8 L CA -0.889 53.796 54.840 -0.258 0.000 0.812 8 L CB 0.954 42.890 42.059 -0.205 0.000 1.264 8 L HN 0.419 nan 8.230 nan 0.000 0.439 9 E N 1.206 121.190 120.200 -0.360 0.000 2.207 9 E HA 0.346 4.696 4.350 0.000 0.000 0.270 9 E C -0.874 175.521 176.600 -0.342 0.000 0.927 9 E CA -0.800 55.328 56.400 -0.452 0.000 0.799 9 E CB 1.652 30.811 29.700 -0.902 0.000 1.172 9 E HN 0.415 nan 8.360 nan 0.000 0.404 10 N N 1.578 120.046 118.700 -0.387 0.000 2.340 10 N HA -0.056 4.684 4.740 0.000 0.000 0.236 10 N C 1.013 176.345 175.510 -0.297 0.000 1.296 10 N CA 0.163 52.936 53.050 -0.462 0.000 0.896 10 N CB 0.421 38.248 38.487 -1.099 0.000 1.127 10 N HN 0.532 nan 8.380 nan 0.000 0.442 11 H N 0.236 119.084 119.070 -0.369 0.000 2.548 11 H HA -0.020 4.536 4.556 0.000 0.000 0.265 11 H C 0.819 176.139 175.328 -0.013 0.000 0.969 11 H CA 0.598 56.569 56.048 -0.128 0.000 1.155 11 H CB -0.286 29.404 29.762 -0.120 0.000 1.394 11 H HN 0.719 nan 8.280 nan 0.000 0.570 12 Y N -0.430 119.623 120.300 -0.412 0.000 2.481 12 Y HA 0.268 4.818 4.550 0.000 0.000 0.258 12 Y C 0.788 176.630 175.900 -0.098 0.000 1.103 12 Y CA -1.205 56.691 58.100 -0.340 0.000 1.287 12 Y CB -0.641 37.579 38.460 -0.401 0.000 1.108 12 Y HN -0.008 nan 8.280 nan 0.000 0.529 13 N N 2.226 120.949 118.700 0.039 0.000 2.416 13 N HA -0.059 4.681 4.740 0.000 0.000 0.291 13 N C 0.421 176.033 175.510 0.171 0.000 1.257 13 N CA 0.534 53.669 53.050 0.141 0.000 1.043 13 N CB 0.502 39.004 38.487 0.025 0.000 1.441 13 N HN 0.432 nan 8.380 nan 0.000 0.490 14 S N 3.620 119.415 115.700 0.158 0.000 2.365 14 S HA -0.162 4.308 4.470 0.000 0.000 0.225 14 S C 1.757 176.438 174.600 0.134 0.000 1.039 14 S CA 0.953 59.235 58.200 0.136 0.000 1.033 14 S CB 0.055 63.316 63.200 0.101 0.000 0.887 14 S HN 0.613 nan 8.310 nan 0.000 0.447 15 K N 0.896 121.373 120.400 0.129 0.000 2.077 15 K HA -0.152 4.168 4.320 0.000 0.000 0.213 15 K C 1.771 178.450 176.600 0.133 0.000 1.051 15 K CA 1.484 57.841 56.287 0.117 0.000 0.929 15 K CB -0.854 31.716 32.500 0.118 0.000 0.715 15 K HN 0.467 nan 8.250 nan 0.000 0.451 16 F N 1.566 121.527 119.950 0.019 0.000 2.163 16 F HA -0.022 4.505 4.527 0.000 0.000 0.297 16 F C 2.188 177.980 175.800 -0.015 0.000 1.094 16 F CA 0.719 58.717 58.000 -0.005 0.000 1.290 16 F CB -0.187 38.798 39.000 -0.025 0.000 1.017 16 F HN -0.133 nan 8.300 nan 0.000 0.483 17 I N 0.263 120.895 120.570 0.104 0.000 2.151 17 I HA -0.305 3.865 4.170 0.000 0.000 0.243 17 I C 2.219 178.293 176.117 -0.072 0.000 1.080 17 I CA 1.571 62.873 61.300 0.003 0.000 1.339 17 I CB -0.616 37.492 38.000 0.179 0.000 1.039 17 I HN 0.151 nan 8.210 nan 0.000 0.409 18 E N 0.780 121.035 120.200 0.092 0.000 2.208 18 E HA -0.200 4.150 4.350 0.000 0.000 0.193 18 E C 2.044 178.655 176.600 0.017 0.000 0.988 18 E CA 0.710 57.220 56.400 0.183 0.000 0.828 18 E CB -0.154 29.623 29.700 0.128 0.000 0.763 18 E HN 0.453 nan 8.360 nan 0.000 0.478 19 K N 0.855 121.183 120.400 -0.120 0.000 2.283 19 K HA -0.049 4.271 4.320 0.000 0.000 0.202 19 K C 2.058 178.494 176.600 -0.273 0.000 1.048 19 K CA 0.438 56.618 56.287 -0.177 0.000 0.948 19 K CB 0.094 32.466 32.500 -0.214 0.000 0.742 19 K HN 0.062 nan 8.250 nan 0.000 0.458 20 L N -0.578 120.395 121.223 -0.417 0.000 2.162 20 L HA -0.095 4.245 4.340 0.000 0.000 0.205 20 L C 1.888 178.578 176.870 -0.301 0.000 1.086 20 L CA 0.913 55.482 54.840 -0.451 0.000 0.778 20 L CB -0.383 41.282 42.059 -0.656 0.000 0.928 20 L HN 0.205 nan 8.230 nan 0.000 0.446 21 Y N -0.568 119.615 120.300 -0.195 0.000 2.242 21 Y HA -0.265 4.285 4.550 0.000 0.000 0.291 21 Y C 3.087 178.934 175.900 -0.089 0.000 1.137 21 Y CA 1.402 59.427 58.100 -0.125 0.000 1.181 21 Y CB -0.192 38.215 38.460 -0.087 0.000 0.989 21 Y HN 0.160 nan 8.280 nan 0.000 0.527 22 S N 0.462 116.201 115.700 0.065 0.000 2.351 22 S HA -0.201 4.269 4.470 0.000 0.000 0.220 22 S C 1.623 176.222 174.600 -0.003 0.000 1.035 22 S CA 1.561 59.772 58.200 0.019 0.000 1.031 22 S CB -0.490 62.704 63.200 -0.009 0.000 0.928 22 S HN 0.330 nan 8.310 nan 0.000 0.433 23 L N 1.761 122.960 121.223 -0.040 0.000 2.627 23 L HA 0.332 4.672 4.340 0.000 0.000 0.233 23 L C 1.653 178.507 176.870 -0.026 0.000 1.144 23 L CA 0.823 55.642 54.840 -0.036 0.000 0.892 23 L CB -0.893 41.133 42.059 -0.055 0.000 1.039 23 L HN 0.559 nan 8.230 nan 0.000 0.442 24 G N -0.399 108.391 108.800 -0.017 0.000 2.283 24 G HA2 -0.313 3.647 3.960 0.000 0.000 0.280 24 G HA3 -0.313 3.647 3.960 0.000 0.000 0.280 24 G C 0.970 175.862 174.900 -0.012 0.000 1.029 24 G CA 0.684 45.786 45.100 0.003 0.000 0.840 24 G HN 0.430 nan 8.290 nan 0.000 0.505 25 L N 0.041 121.227 121.223 -0.061 0.000 2.270 25 L HA 0.051 4.391 4.340 0.000 0.000 0.210 25 L C 2.845 179.745 176.870 0.051 0.000 1.104 25 L CA 1.492 56.315 54.840 -0.029 0.000 0.804 25 L CB -0.310 41.704 42.059 -0.076 0.000 0.937 25 L HN 0.457 nan 8.230 nan 0.000 0.450 26 T N -2.218 112.249 114.554 -0.144 0.000 3.228 26 T HA 0.061 4.411 4.350 0.000 0.000 0.261 26 T C 1.062 175.768 174.700 0.010 0.000 1.171 26 T CA 0.283 62.187 62.100 -0.327 0.000 1.056 26 T CB -0.676 67.557 68.868 -1.058 0.000 0.938 26 T HN 0.285 nan 8.240 nan 0.000 0.539 27 G N 0.409 109.299 108.800 0.151 0.000 2.494 27 G HA2 0.526 4.486 3.960 0.000 0.000 0.270 27 G HA3 0.526 4.486 3.960 0.000 0.000 0.270 27 G C 0.685 175.775 174.900 0.316 0.000 1.423 27 G CA -0.270 44.940 45.100 0.184 0.000 1.055 27 G HN 0.910 nan 8.290 nan 0.000 0.536 28 G N -1.047 107.892 108.800 0.232 0.000 2.726 28 G HA2 -0.161 3.799 3.960 0.000 0.000 0.261 28 G HA3 -0.161 3.799 3.960 0.000 0.000 0.261 28 G C -0.054 175.075 174.900 0.382 0.000 1.352 28 G CA 0.584 45.839 45.100 0.258 0.000 0.906 28 G HN 0.875 nan 8.290 nan 0.000 0.566 29 E N -0.445 119.979 120.200 0.373 0.000 2.146 29 E HA 0.527 4.877 4.350 0.000 0.000 0.282 29 E C -0.056 176.787 176.600 0.405 0.000 0.989 29 E CA -0.757 55.883 56.400 0.400 0.000 0.799 29 E CB 0.454 30.364 29.700 0.349 0.000 1.088 29 E HN 0.454 nan 8.360 nan 0.000 0.397 30 W N 2.998 124.370 121.300 0.121 0.000 2.382 30 W HA 0.614 5.274 4.660 0.000 0.000 0.482 30 W C -0.520 176.010 176.519 0.018 0.000 1.856 30 W CA -0.584 56.809 57.345 0.080 0.000 2.018 30 W CB 0.563 30.108 29.460 0.141 0.000 1.858 30 W HN 0.279 nan 8.180 nan 0.000 0.729 31 V N 0.560 120.625 119.914 0.252 0.000 2.882 31 V HA 0.734 4.854 4.120 0.000 0.000 0.295 31 V C -1.583 174.586 176.094 0.126 0.000 1.273 31 V CA -0.897 61.459 62.300 0.094 0.000 0.949 31 V CB 1.131 32.914 31.823 -0.066 0.000 1.071 31 V HN 0.759 nan 8.190 nan 0.000 0.432 32 A N 7.046 129.921 122.820 0.091 0.000 2.330 32 A HA 0.999 5.319 4.320 0.000 0.000 0.327 32 A C -0.375 177.237 177.584 0.046 0.000 1.155 32 A CA -0.752 51.352 52.037 0.110 0.000 0.803 32 A CB 1.328 20.340 19.000 0.019 0.000 1.208 32 A HN 0.901 nan 8.150 nan 0.000 0.477 33 R N 0.940 121.489 120.500 0.082 0.000 2.725 33 R HA 0.361 4.701 4.340 0.000 0.000 0.277 33 R C -0.725 175.608 176.300 0.055 0.000 0.987 33 R CA -0.794 55.330 56.100 0.039 0.000 0.901 33 R CB 2.246 32.558 30.300 0.021 0.000 1.207 33 R HN 0.898 nan 8.270 nan 0.000 0.463 34 E N 2.356 122.559 120.200 0.005 0.000 2.414 34 E HA -0.062 4.288 4.350 0.000 0.000 0.263 34 E C -0.687 175.893 176.600 -0.034 0.000 1.000 34 E CA 0.166 56.567 56.400 0.002 0.000 0.914 34 E CB 0.749 30.410 29.700 -0.066 0.000 0.948 34 E HN 0.237 nan 8.360 nan 0.000 0.444 35 K N 5.822 126.218 120.400 -0.006 0.000 2.262 35 K HA 0.159 4.479 4.320 0.000 0.000 0.288 35 K C -0.417 176.164 176.600 -0.031 0.000 1.090 35 K CA -0.340 55.916 56.287 -0.052 0.000 0.918 35 K CB 0.181 32.652 32.500 -0.048 0.000 1.139 35 K HN 0.495 nan 8.250 nan 0.000 0.462 36 I N 3.306 123.804 120.570 -0.120 0.000 2.588 36 I HA -0.051 4.119 4.170 0.000 0.000 0.283 36 I C 0.397 176.497 176.117 -0.029 0.000 1.119 36 I CA -0.202 60.943 61.300 -0.258 0.000 1.419 36 I CB 0.414 38.078 38.000 -0.560 0.000 1.394 36 I HN 0.569 nan 8.210 nan 0.000 0.562 37 H N 5.551 124.648 119.070 0.044 0.000 2.788 37 H HA 0.433 4.989 4.556 0.000 0.000 0.254 37 H C 0.196 175.592 175.328 0.113 0.000 1.541 37 H CA -0.148 55.988 56.048 0.146 0.000 1.295 37 H CB 0.077 29.979 29.762 0.232 0.000 1.592 37 H HN 0.686 nan 8.280 nan 0.000 0.545 38 G N 1.340 110.038 108.800 -0.170 0.000 2.890 38 G HA2 0.301 4.261 3.960 0.000 0.000 0.199 38 G HA3 0.301 4.261 3.960 0.000 0.000 0.199 38 G C -0.563 174.196 174.900 -0.236 0.000 1.729 38 G CA 0.228 45.188 45.100 -0.232 0.000 0.767 38 G HN 0.544 nan 8.290 nan 0.000 0.804 39 T N -0.132 114.399 114.554 -0.039 0.000 2.885 39 T HA 0.364 4.714 4.350 0.000 0.000 0.322 39 T C -1.591 173.341 174.700 0.386 0.000 1.387 39 T CA -0.642 61.533 62.100 0.125 0.000 1.041 39 T CB 1.481 70.380 68.868 0.052 0.000 1.287 39 T HN 0.420 nan 8.240 nan 0.000 0.491 40 N N 2.419 121.382 118.700 0.439 0.000 2.492 40 N HA 0.375 5.115 4.740 0.000 0.000 0.260 40 N C -1.280 174.604 175.510 0.623 0.000 1.215 40 N CA 0.361 53.719 53.050 0.514 0.000 0.923 40 N CB 0.337 39.091 38.487 0.446 0.000 1.092 40 N HN 0.517 nan 8.380 nan 0.000 0.448 41 F N 1.315 121.495 119.950 0.383 0.000 2.665 41 F HA 0.346 4.873 4.527 0.000 0.000 0.308 41 F C -1.213 174.638 175.800 0.085 0.000 1.112 41 F CA -0.454 57.663 58.000 0.195 0.000 0.972 41 F CB 1.435 40.538 39.000 0.171 0.000 1.295 41 F HN 0.456 nan 8.300 nan 0.000 0.440 42 S N 4.701 119.875 115.700 -0.876 0.000 2.541 42 S HA 0.790 5.260 4.470 0.000 0.000 0.271 42 S C -1.941 172.096 174.600 -0.937 0.000 1.133 42 S CA -0.924 56.831 58.200 -0.742 0.000 0.876 42 S CB 1.829 64.475 63.200 -0.924 0.000 1.105 42 S HN 0.735 nan 8.310 nan 0.000 0.470 43 L N 2.305 123.175 121.223 -0.587 0.000 2.280 43 L HA 0.543 4.883 4.340 0.000 0.000 0.287 43 L C -0.641 176.049 176.870 -0.300 0.000 1.023 43 L CA -0.676 53.924 54.840 -0.399 0.000 0.819 43 L CB 1.187 43.135 42.059 -0.185 0.000 1.212 43 L HN 0.658 nan 8.230 nan 0.000 0.420 44 I N 5.232 125.653 120.570 -0.248 0.000 2.256 44 I HA 0.235 4.405 4.170 0.000 0.000 0.294 44 I C -0.018 176.043 176.117 -0.093 0.000 1.127 44 I CA -0.138 61.054 61.300 -0.180 0.000 1.247 44 I CB 0.234 38.142 38.000 -0.153 0.000 1.460 44 I HN 0.466 nan 8.210 nan 0.000 0.511 45 I N 6.181 126.725 120.570 -0.043 0.000 2.337 45 I HA 0.202 4.372 4.170 0.000 0.000 0.291 45 I C 0.406 176.533 176.117 0.017 0.000 1.046 45 I CA 0.035 61.348 61.300 0.022 0.000 1.324 45 I CB 0.439 38.500 38.000 0.102 0.000 1.409 45 I HN 0.565 nan 8.210 nan 0.000 0.494 46 E N 5.465 125.664 120.200 -0.002 0.000 2.320 46 E HA 0.431 4.781 4.350 0.000 0.000 0.264 46 E C 0.384 176.982 176.600 -0.003 0.000 0.923 46 E CA -0.921 55.468 56.400 -0.019 0.000 0.796 46 E CB 1.693 31.373 29.700 -0.033 0.000 1.262 46 E HN 0.423 nan 8.360 nan 0.000 0.428 47 R N 1.146 121.639 120.500 -0.012 0.000 2.103 47 R HA -0.155 4.185 4.340 0.000 0.000 0.242 47 R C 0.602 176.903 176.300 0.002 0.000 1.142 47 R CA 1.614 57.714 56.100 -0.001 0.000 0.960 47 R CB -0.312 29.983 30.300 -0.008 0.000 0.858 47 R HN 0.561 nan 8.270 nan 0.000 0.439 48 D N 0.020 120.418 120.400 -0.004 0.000 2.593 48 D HA 0.125 4.765 4.640 0.000 0.000 0.241 48 D C -0.104 176.195 176.300 -0.002 0.000 1.257 48 D CA -0.377 53.622 54.000 -0.001 0.000 0.828 48 D CB 0.108 40.906 40.800 -0.004 0.000 1.049 48 D HN 0.310 nan 8.370 nan 0.000 0.490 49 K N -2.331 118.068 120.400 -0.001 0.000 2.960 49 K HA 0.474 4.794 4.320 0.000 0.000 0.296 49 K C -2.189 174.410 176.600 -0.002 0.000 1.092 49 K CA -1.116 55.170 56.287 -0.001 0.000 0.847 49 K CB 1.316 33.811 32.500 -0.008 0.000 1.458 49 K HN -0.069 nan 8.250 nan 0.000 0.359 50 V N 0.505 120.419 119.914 -0.001 0.000 2.841 50 V HA 0.693 4.813 4.120 0.000 0.000 0.310 50 V C -1.661 174.419 176.094 -0.023 0.000 1.090 50 V CA -0.002 62.293 62.300 -0.008 0.000 0.930 50 V CB 2.320 34.154 31.823 0.017 0.000 1.014 50 V HN 0.919 nan 8.190 nan 0.000 0.425 51 T N 5.282 119.799 114.554 -0.062 0.000 2.876 51 T HA 0.513 4.863 4.350 0.000 0.000 0.289 51 T C -0.815 173.778 174.700 -0.179 0.000 1.014 51 T CA -0.260 61.783 62.100 -0.094 0.000 0.986 51 T CB 1.265 70.076 68.868 -0.096 0.000 1.021 51 T HN 0.869 nan 8.240 nan 0.000 0.458 52 C N 2.910 122.074 119.300 -0.226 0.000 2.341 52 C HA 0.933 5.393 4.460 0.000 0.000 0.338 52 C C 0.572 175.226 174.990 -0.561 0.000 1.257 52 C CA -0.442 58.308 59.018 -0.447 0.000 1.883 52 C CB -0.041 27.496 27.740 -0.338 0.000 2.334 52 C HN 1.025 nan 8.230 nan 0.000 0.524 53 A N 3.471 125.846 122.820 -0.742 0.000 2.454 53 A HA 0.820 5.140 4.320 0.000 0.000 0.302 53 A C -0.461 176.768 177.584 -0.591 0.000 1.079 53 A CA -0.673 51.033 52.037 -0.552 0.000 0.731 53 A CB 1.075 19.964 19.000 -0.184 0.000 1.299 53 A HN 0.904 nan 8.150 nan 0.000 0.413 54 K N 0.195 120.288 120.400 -0.512 0.000 2.632 54 K HA 0.511 4.831 4.320 0.000 0.000 0.267 54 K C 0.958 177.560 176.600 0.003 0.000 1.028 54 K CA -0.640 55.404 56.287 -0.405 0.000 1.045 54 K CB 0.431 32.466 32.500 -0.776 0.000 1.400 54 K HN 0.483 nan 8.250 nan 0.000 0.522 55 R N 0.507 121.102 120.500 0.159 0.000 2.080 55 R HA -0.130 4.210 4.340 0.000 0.000 0.236 55 R C 1.948 178.434 176.300 0.310 0.000 1.137 55 R CA 2.811 59.095 56.100 0.307 0.000 0.943 55 R CB -1.166 29.304 30.300 0.284 0.000 0.846 55 R HN 0.897 nan 8.270 nan 0.000 0.431 56 T N -3.481 111.128 114.554 0.091 0.000 3.100 56 T HA 0.424 4.774 4.350 0.000 0.000 0.253 56 T C 0.693 175.163 174.700 -0.382 0.000 1.118 56 T CA 0.185 62.289 62.100 0.006 0.000 1.058 56 T CB 0.419 69.281 68.868 -0.010 0.000 0.953 56 T HN 0.463 nan 8.240 nan 0.000 0.515 57 G N 0.933 109.189 108.800 -0.906 0.000 2.341 57 G HA2 0.409 4.369 3.960 0.000 0.000 0.293 57 G HA3 0.409 4.369 3.960 0.000 0.000 0.293 57 G C -3.302 170.961 174.900 -1.063 0.000 1.298 57 G CA -1.146 42.939 45.100 -1.692 0.000 0.868 57 G HN 0.006 nan 8.290 nan 0.000 0.540 58 P HA 0.307 nan 4.420 nan 0.000 0.270 58 P C -0.187 176.876 177.300 -0.395 0.000 1.221 58 P CA 0.023 62.859 63.100 -0.441 0.000 0.788 58 P CB 0.496 32.031 31.700 -0.275 0.000 0.904 59 I N 2.091 122.436 120.570 -0.374 0.000 2.337 59 I HA 0.153 4.323 4.170 0.000 0.000 0.285 59 I C 0.318 176.319 176.117 -0.194 0.000 1.041 59 I CA -0.587 60.502 61.300 -0.351 0.000 1.199 59 I CB 0.124 37.783 38.000 -0.570 0.000 1.370 59 I HN 0.143 nan 8.210 nan 0.000 0.470 60 L N 8.334 129.480 121.223 -0.127 0.000 2.543 60 L HA -0.024 4.316 4.340 0.000 0.000 0.285 60 L C -1.143 175.727 176.870 -0.001 0.000 1.236 60 L CA -0.937 53.867 54.840 -0.060 0.000 0.871 60 L CB -0.052 41.979 42.059 -0.046 0.000 1.121 60 L HN 0.374 nan 8.230 nan 0.000 0.501 61 P HA -0.284 nan 4.420 nan 0.000 0.217 61 P C 1.298 178.642 177.300 0.073 0.000 1.162 61 P CA 1.991 65.125 63.100 0.056 0.000 0.901 61 P CB 0.164 31.882 31.700 0.031 0.000 0.793 62 A N -0.411 122.436 122.820 0.046 0.000 1.845 62 A HA -0.196 4.124 4.320 0.000 0.000 0.215 62 A C 1.314 178.941 177.584 0.071 0.000 1.195 62 A CA 0.763 52.828 52.037 0.047 0.000 0.616 62 A CB -1.397 17.619 19.000 0.026 0.000 0.832 62 A HN 0.204 nan 8.150 nan 0.000 0.443 63 E N 0.480 120.720 120.200 0.067 0.000 2.641 63 E HA -0.077 4.273 4.350 0.000 0.000 0.272 63 E C -1.019 175.687 176.600 0.177 0.000 0.990 63 E CA 0.616 57.069 56.400 0.089 0.000 0.971 63 E CB 0.181 29.913 29.700 0.052 0.000 0.967 63 E HN 0.453 nan 8.360 nan 0.000 0.464 64 D N 2.590 123.094 120.400 0.174 0.000 2.481 64 D HA 0.297 4.937 4.640 0.000 0.000 0.244 64 D C -1.005 175.473 176.300 0.296 0.000 1.057 64 D CA -0.312 53.829 54.000 0.234 0.000 0.848 64 D CB 1.057 41.916 40.800 0.099 0.000 1.388 64 D HN 0.294 nan 8.370 nan 0.000 0.475 65 F N 2.404 122.510 119.950 0.260 0.000 2.794 65 F HA 0.216 4.743 4.527 0.000 0.000 0.353 65 F C -0.483 175.571 175.800 0.422 0.000 1.371 65 F CA -0.896 57.230 58.000 0.210 0.000 1.173 65 F CB -0.234 38.930 39.000 0.274 0.000 1.693 65 F HN 0.286 nan 8.300 nan 0.000 0.606 66 F N 1.639 121.566 119.950 -0.038 0.000 3.057 66 F HA -0.164 4.363 4.527 0.000 0.000 0.287 66 F C 1.426 177.324 175.800 0.164 0.000 0.834 66 F CA 0.812 58.770 58.000 -0.071 0.000 1.147 66 F CB -1.519 37.268 39.000 -0.356 0.000 1.245 66 F HN 0.776 nan 8.300 nan 0.000 0.509 67 G N -0.542 108.440 108.800 0.303 0.000 2.246 67 G HA2 -0.393 3.567 3.960 0.000 0.000 0.273 67 G HA3 -0.393 3.567 3.960 0.000 0.000 0.273 67 G C 0.674 175.708 174.900 0.223 0.000 1.055 67 G CA 0.528 45.746 45.100 0.196 0.000 0.851 67 G HN 1.209 nan 8.290 nan 0.000 0.500 68 Y N 0.113 120.579 120.300 0.277 0.000 2.256 68 Y HA -0.166 4.384 4.550 0.000 0.000 0.288 68 Y C 2.274 178.102 175.900 -0.119 0.000 1.155 68 Y CA 1.594 59.633 58.100 -0.102 0.000 1.203 68 Y CB -0.222 38.301 38.460 0.105 0.000 0.980 68 Y HN 0.476 nan 8.280 nan 0.000 0.530 69 E N 1.024 120.701 120.200 -0.872 0.000 2.273 69 E HA -0.267 4.083 4.350 0.000 0.000 0.198 69 E C 1.967 178.442 176.600 -0.208 0.000 1.002 69 E CA 1.563 57.615 56.400 -0.581 0.000 0.828 69 E CB -0.871 28.519 29.700 -0.517 0.000 0.747 69 E HN 0.640 nan 8.360 nan 0.000 0.491 70 I N 1.406 121.896 120.570 -0.133 0.000 2.530 70 I HA -0.180 3.990 4.170 0.000 0.000 0.257 70 I C 2.093 178.201 176.117 -0.015 0.000 1.179 70 I CA 0.875 62.154 61.300 -0.036 0.000 1.440 70 I CB -0.091 37.939 38.000 0.050 0.000 1.087 70 I HN 0.038 nan 8.210 nan 0.000 0.440 71 I N -0.871 119.655 120.570 -0.072 0.000 2.876 71 I HA -0.136 4.035 4.170 0.000 0.000 0.264 71 I C 1.779 177.987 176.117 0.151 0.000 1.204 71 I CA 0.162 61.482 61.300 0.033 0.000 1.485 71 I CB -0.158 37.683 38.000 -0.264 0.000 1.103 71 I HN 0.135 nan 8.210 nan 0.000 0.446 72 L N 0.697 121.971 121.223 0.085 0.000 2.217 72 L HA -0.123 4.217 4.340 0.000 0.000 0.211 72 L C 2.374 179.283 176.870 0.066 0.000 1.107 72 L CA 1.537 56.441 54.840 0.108 0.000 0.783 72 L CB -1.213 40.894 42.059 0.079 0.000 0.919 72 L HN 0.192 nan 8.230 nan 0.000 0.442 73 K N 1.189 121.601 120.400 0.021 0.000 1.967 73 K HA -0.092 4.228 4.320 0.000 0.000 0.212 73 K C 1.679 178.247 176.600 -0.053 0.000 1.044 73 K CA 1.412 57.689 56.287 -0.017 0.000 0.942 73 K CB -0.218 32.263 32.500 -0.032 0.000 0.726 73 K HN 0.107 nan 8.250 nan 0.000 0.440 74 N N -0.563 118.088 118.700 -0.081 0.000 2.519 74 N HA -0.118 4.623 4.740 0.000 0.000 0.186 74 N C 0.191 175.357 175.510 -0.573 0.000 1.062 74 N CA 0.935 53.815 53.050 -0.283 0.000 0.910 74 N CB 0.018 38.333 38.487 -0.287 0.000 0.958 74 N HN 0.332 nan 8.380 nan 0.000 0.445 75 Y N -1.319 118.971 120.300 -0.016 0.000 2.675 75 Y HA 0.462 5.012 4.550 0.000 0.000 0.248 75 Y C 1.571 177.448 175.900 -0.038 0.000 1.161 75 Y CA -0.540 57.527 58.100 -0.055 0.000 1.203 75 Y CB 0.166 38.648 38.460 0.035 0.000 1.262 75 Y HN -0.056 nan 8.280 nan 0.000 0.544 76 A N 0.230 123.077 122.820 0.045 0.000 1.917 76 A HA -0.239 4.081 4.320 0.000 0.000 0.219 76 A C 1.903 179.499 177.584 0.019 0.000 1.182 76 A CA 2.476 54.538 52.037 0.041 0.000 0.633 76 A CB -0.382 18.622 19.000 0.008 0.000 0.819 76 A HN 0.340 nan 8.150 nan 0.000 0.448 77 D N -0.299 120.086 120.400 -0.025 0.000 2.144 77 D HA -0.068 4.572 4.640 0.000 0.000 0.199 77 D C 2.303 178.592 176.300 -0.018 0.000 0.984 77 D CA 1.484 55.468 54.000 -0.028 0.000 0.834 77 D CB -0.247 40.520 40.800 -0.055 0.000 0.955 77 D HN 0.426 nan 8.370 nan 0.000 0.465 78 S N 0.616 116.281 115.700 -0.058 0.000 2.356 78 S HA -0.091 4.380 4.470 0.000 0.000 0.223 78 S C 2.248 176.860 174.600 0.020 0.000 1.032 78 S CA 0.503 58.640 58.200 -0.105 0.000 1.005 78 S CB -0.119 62.735 63.200 -0.576 0.000 0.867 78 S HN 0.257 nan 8.310 nan 0.000 0.449 79 I N 1.550 122.182 120.570 0.104 0.000 2.127 79 I HA -0.213 3.957 4.170 0.000 0.000 0.241 79 I C 2.729 178.869 176.117 0.037 0.000 1.075 79 I CA 1.152 62.531 61.300 0.132 0.000 1.334 79 I CB -0.342 37.750 38.000 0.154 0.000 1.040 79 I HN 0.159 nan 8.210 nan 0.000 0.405 80 K N 1.512 121.932 120.400 0.035 0.000 2.074 80 K HA -0.222 4.098 4.320 0.000 0.000 0.209 80 K C 2.116 178.726 176.600 0.016 0.000 1.048 80 K CA 2.034 58.334 56.287 0.022 0.000 0.926 80 K CB -0.380 32.132 32.500 0.020 0.000 0.713 80 K HN 0.351 nan 8.250 nan 0.000 0.444 81 A N 0.527 123.365 122.820 0.030 0.000 1.902 81 A HA -0.125 4.195 4.320 0.000 0.000 0.217 81 A C 2.473 180.052 177.584 -0.007 0.000 1.181 81 A CA 1.883 53.973 52.037 0.090 0.000 0.623 81 A CB -0.648 18.486 19.000 0.222 0.000 0.818 81 A HN 0.137 nan 8.150 nan 0.000 0.443 82 V N -0.050 119.667 119.914 -0.329 0.000 2.295 82 V HA -0.340 3.781 4.120 0.000 0.000 0.246 82 V C 2.618 178.614 176.094 -0.164 0.000 1.049 82 V CA 2.245 64.132 62.300 -0.688 0.000 1.024 82 V CB -1.101 30.316 31.823 -0.677 0.000 0.648 82 V HN 0.643 nan 8.190 nan 0.000 0.447 83 Q N -0.228 119.540 119.800 -0.054 0.000 2.133 83 Q HA -0.286 4.054 4.340 0.000 0.000 0.208 83 Q C 2.078 178.096 176.000 0.030 0.000 0.991 83 Q CA 1.983 57.794 55.803 0.013 0.000 0.867 83 Q CB -0.375 28.372 28.738 0.017 0.000 0.911 83 Q HN 0.651 nan 8.270 nan 0.000 0.417 84 D N 0.524 120.944 120.400 0.033 0.000 2.149 84 D HA -0.156 4.484 4.640 0.000 0.000 0.198 84 D C 1.812 178.156 176.300 0.073 0.000 0.990 84 D CA 1.269 55.300 54.000 0.052 0.000 0.839 84 D CB -0.121 40.714 40.800 0.059 0.000 0.948 84 D HN 0.424 nan 8.370 nan 0.000 0.460 85 I N -2.764 117.869 120.570 0.105 0.000 3.728 85 I HA 0.084 4.254 4.170 0.000 0.000 0.307 85 I C 2.088 178.291 176.117 0.143 0.000 1.276 85 I CA 0.234 61.617 61.300 0.139 0.000 1.285 85 I CB -0.429 37.702 38.000 0.220 0.000 1.038 85 I HN -0.198 nan 8.210 nan 0.000 0.445 86 M N 0.970 120.647 119.600 0.130 0.000 2.110 86 M HA -0.274 4.206 4.480 0.000 0.000 0.257 86 M C 2.396 178.729 176.300 0.056 0.000 1.071 86 M CA 2.463 57.830 55.300 0.112 0.000 1.096 86 M CB -0.537 32.103 32.600 0.067 0.000 1.300 86 M HN 0.446 nan 8.290 nan 0.000 0.411 87 E N -0.335 119.888 120.200 0.039 0.000 2.058 87 E HA -0.195 4.155 4.350 0.000 0.000 0.194 87 E C 1.637 178.259 176.600 0.035 0.000 0.997 87 E CA 2.001 58.415 56.400 0.024 0.000 0.801 87 E CB 0.024 29.736 29.700 0.020 0.000 0.746 87 E HN 0.491 nan 8.360 nan 0.000 0.450 88 T N -0.192 114.394 114.554 0.053 0.000 2.869 88 T HA -0.105 4.245 4.350 0.000 0.000 0.270 88 T C 1.617 176.357 174.700 0.067 0.000 1.082 88 T CA 1.349 63.483 62.100 0.058 0.000 1.123 88 T CB -0.063 68.847 68.868 0.071 0.000 0.856 88 T HN 0.024 nan 8.240 nan 0.000 0.499 89 S N -0.144 115.604 115.700 0.080 0.000 2.539 89 S HA 0.585 5.055 4.470 0.000 0.000 0.221 89 S C 1.301 175.930 174.600 0.047 0.000 0.987 89 S CA 0.186 58.440 58.200 0.089 0.000 0.929 89 S CB 0.433 63.727 63.200 0.157 0.000 0.832 89 S HN 0.638 nan 8.310 nan 0.000 0.492 90 A N 0.678 123.510 122.820 0.020 0.000 2.905 90 A HA -0.137 4.183 4.320 0.000 0.000 0.260 90 A C 0.179 177.733 177.584 -0.049 0.000 1.398 90 A CA 0.446 52.477 52.037 -0.009 0.000 0.840 90 A CB -2.293 16.707 19.000 0.000 0.000 1.059 90 A HN 0.374 nan 8.150 nan 0.000 0.647 91 V N -0.069 119.796 119.914 -0.082 0.000 2.350 91 V HA 0.380 4.500 4.120 0.000 0.000 0.276 91 V C 1.321 177.290 176.094 -0.209 0.000 1.028 91 V CA 0.416 62.587 62.300 -0.217 0.000 0.860 91 V CB 1.427 32.992 31.823 -0.430 0.000 0.990 91 V HN 0.829 nan 8.190 nan 0.000 0.453 92 V N 4.042 123.839 119.914 -0.194 0.000 3.608 92 V HA 0.308 4.428 4.120 0.000 0.000 0.269 92 V C 0.700 176.695 176.094 -0.165 0.000 1.245 92 V CA 1.315 63.529 62.300 -0.142 0.000 1.138 92 V CB 0.629 32.392 31.823 -0.100 0.000 0.841 92 V HN 0.879 nan 8.190 nan 0.000 0.451 93 S N -0.877 114.666 115.700 -0.262 0.000 2.586 93 S HA 0.438 4.908 4.470 0.000 0.000 0.296 93 S C -1.613 172.806 174.600 -0.302 0.000 1.120 93 S CA -0.498 57.568 58.200 -0.224 0.000 0.927 93 S CB 0.867 63.977 63.200 -0.150 0.000 1.114 93 S HN 0.251 nan 8.310 nan 0.000 0.453 94 Y N 3.060 123.299 120.300 -0.102 0.000 2.356 94 Y HA 0.424 4.974 4.550 0.000 0.000 0.334 94 Y C 0.365 176.126 175.900 -0.231 0.000 0.958 94 Y CA -0.521 57.488 58.100 -0.152 0.000 1.196 94 Y CB 1.633 40.034 38.460 -0.098 0.000 1.137 94 Y HN 0.718 nan 8.280 nan 0.000 0.485 95 Q N 3.761 123.474 119.800 -0.144 0.000 2.390 95 Q HA 0.433 4.773 4.340 0.000 0.000 0.249 95 Q C -1.546 174.204 176.000 -0.416 0.000 0.996 95 Q CA -0.601 54.994 55.803 -0.347 0.000 0.899 95 Q CB 0.772 29.240 28.738 -0.450 0.000 1.216 95 Q HN 0.531 nan 8.270 nan 0.000 0.465 96 V N 5.971 125.628 119.914 -0.429 0.000 2.334 96 V HA 0.284 4.404 4.120 0.000 0.000 0.267 96 V C -0.318 175.551 176.094 -0.376 0.000 1.040 96 V CA -0.390 61.657 62.300 -0.422 0.000 0.866 96 V CB -0.302 31.245 31.823 -0.460 0.000 1.019 96 V HN 0.670 nan 8.190 nan 0.000 0.468 97 F N 3.128 122.893 119.950 -0.308 0.000 2.412 97 F HA 0.720 5.247 4.527 0.000 0.000 0.348 97 F C 1.042 176.229 175.800 -1.021 0.000 1.102 97 F CA 0.546 58.279 58.000 -0.446 0.000 1.196 97 F CB 1.645 40.389 39.000 -0.427 0.000 1.144 97 F HN 0.630 nan 8.300 nan 0.000 0.541 98 G N 2.045 110.449 108.800 -0.660 0.000 2.550 98 G HA2 0.431 4.391 3.960 0.000 0.000 0.293 98 G HA3 0.431 4.391 3.960 0.000 0.000 0.293 98 G C -2.095 172.805 174.900 0.001 0.000 1.402 98 G CA -0.750 43.685 45.100 -1.108 0.000 0.784 98 G HN 0.384 nan 8.290 nan 0.000 0.482 99 E N -0.276 120.065 120.200 0.235 0.000 2.156 99 E HA 0.562 4.912 4.350 0.000 0.000 0.279 99 E C -1.275 175.700 176.600 0.626 0.000 0.965 99 E CA -0.722 55.981 56.400 0.504 0.000 0.789 99 E CB 0.959 30.877 29.700 0.364 0.000 1.098 99 E HN 0.261 nan 8.360 nan 0.000 0.397 100 F N 4.592 124.772 119.950 0.383 0.000 2.375 100 F HA 0.637 5.164 4.527 0.000 0.000 0.362 100 F C -0.678 175.178 175.800 0.094 0.000 1.129 100 F CA -1.272 56.850 58.000 0.203 0.000 1.154 100 F CB -0.104 38.885 39.000 -0.018 0.000 1.205 100 F HN 0.470 nan 8.300 nan 0.000 0.513 101 A N 3.579 126.520 122.820 0.201 0.000 2.430 101 A HA 1.005 5.325 4.320 0.000 0.000 0.300 101 A C -0.109 177.475 177.584 0.000 0.000 1.124 101 A CA -0.163 51.861 52.037 -0.021 0.000 0.766 101 A CB 1.383 20.358 19.000 -0.041 0.000 1.328 101 A HN 1.669 nan 8.150 nan 0.000 0.424 102 G N -0.881 107.919 108.800 -0.000 0.000 2.346 102 G HA2 0.364 4.324 3.960 0.000 0.000 0.294 102 G HA3 0.364 4.324 3.960 0.000 0.000 0.294 102 G C -3.411 171.444 174.900 -0.076 0.000 1.294 102 G CA -0.637 44.477 45.100 0.023 0.000 0.962 102 G HN 0.656 nan 8.290 nan 0.000 0.508 103 P HA 0.328 nan 4.420 nan 0.000 0.260 103 P C 1.135 178.381 177.300 -0.091 0.000 1.172 103 P CA 2.512 65.576 63.100 -0.061 0.000 0.760 103 P CB 0.660 32.346 31.700 -0.023 0.000 0.773 104 G N 3.202 111.949 108.800 -0.088 0.000 3.079 104 G HA2 -0.347 3.613 3.960 0.000 0.000 0.214 104 G HA3 -0.347 3.613 3.960 0.000 0.000 0.214 104 G C 1.198 176.020 174.900 -0.130 0.000 1.335 104 G CA 0.196 45.259 45.100 -0.063 0.000 0.822 104 G HN 0.465 nan 8.290 nan 0.000 0.545 105 I N 0.993 121.355 120.570 -0.346 0.000 2.143 105 I HA -0.168 4.002 4.170 0.000 0.000 0.245 105 I C 1.426 177.301 176.117 -0.402 0.000 1.068 105 I CA 2.018 62.895 61.300 -0.705 0.000 1.326 105 I CB -0.243 37.215 38.000 -0.903 0.000 1.028 105 I HN 0.356 nan 8.210 nan 0.000 0.412 106 Q N -0.349 119.301 119.800 -0.250 0.000 2.565 106 Q HA 0.519 4.859 4.340 0.000 0.000 0.294 106 Q C -0.994 174.967 176.000 -0.066 0.000 1.005 106 Q CA -0.701 55.020 55.803 -0.138 0.000 0.771 106 Q CB 2.597 31.223 28.738 -0.187 0.000 1.486 106 Q HN 0.130 nan 8.270 nan 0.000 0.422 107 K N 0.561 120.955 120.400 -0.011 0.000 2.316 107 K HA 0.463 4.783 4.320 0.000 0.000 0.234 107 K C 0.059 176.609 176.600 -0.083 0.000 1.054 107 K CA -0.847 55.408 56.287 -0.052 0.000 0.879 107 K CB 0.935 33.416 32.500 -0.031 0.000 1.252 107 K HN 0.557 nan 8.250 nan 0.000 0.471 108 N N -0.950 117.668 118.700 -0.136 0.000 2.778 108 N HA -0.165 4.575 4.740 0.000 0.000 0.249 108 N C -0.871 174.413 175.510 -0.377 0.000 1.069 108 N CA 1.345 54.283 53.050 -0.186 0.000 0.831 108 N CB -1.168 37.252 38.487 -0.113 0.000 1.142 108 N HN 0.435 nan 8.380 nan 0.000 0.573 109 V N -3.127 116.481 119.914 -0.510 0.000 2.888 109 V HA 0.702 4.822 4.120 0.000 0.000 0.309 109 V C -0.714 174.793 176.094 -0.978 0.000 1.114 109 V CA -0.969 60.684 62.300 -1.079 0.000 0.940 109 V CB 2.827 34.144 31.823 -0.842 0.000 1.021 109 V HN -0.048 nan 8.190 nan 0.000 0.426 110 D N 1.575 121.150 120.400 -1.375 0.000 2.420 110 D HA 0.435 5.075 4.640 0.000 0.000 0.255 110 D C -0.398 175.740 176.300 -0.269 0.000 1.185 110 D CA -0.283 53.377 54.000 -0.566 0.000 0.904 110 D CB 1.032 41.648 40.800 -0.306 0.000 1.102 110 D HN 0.628 nan 8.370 nan 0.000 0.534 111 Y N 2.028 122.343 120.300 0.025 0.000 2.458 111 Y HA 0.376 4.926 4.550 0.000 0.000 0.256 111 Y C 1.682 177.683 175.900 0.169 0.000 1.159 111 Y CA 0.234 58.419 58.100 0.142 0.000 1.261 111 Y CB 0.881 39.389 38.460 0.080 0.000 1.119 111 Y HN 0.608 nan 8.280 nan 0.000 0.524 112 G N 0.299 109.239 108.800 0.234 0.000 2.582 112 G HA2 -0.206 3.754 3.960 0.000 0.000 0.222 112 G HA3 -0.206 3.754 3.960 0.000 0.000 0.222 112 G C -1.177 173.831 174.900 0.181 0.000 1.311 112 G CA -0.750 44.471 45.100 0.201 0.000 0.915 112 G HN 0.086 nan 8.290 nan 0.000 0.528 113 D N 0.969 121.466 120.400 0.162 0.000 2.390 113 D HA 0.191 4.831 4.640 0.000 0.000 0.236 113 D C 0.803 177.214 176.300 0.185 0.000 1.189 113 D CA 0.407 54.490 54.000 0.138 0.000 0.887 113 D CB 0.442 41.310 40.800 0.114 0.000 1.198 113 D HN 0.470 nan 8.370 nan 0.000 0.444 114 K N 1.476 121.974 120.400 0.164 0.000 2.472 114 K HA 0.019 4.339 4.320 0.000 0.000 0.280 114 K C -0.184 176.604 176.600 0.314 0.000 1.028 114 K CA 0.530 56.954 56.287 0.227 0.000 1.045 114 K CB 0.441 33.088 32.500 0.245 0.000 0.902 114 K HN 0.331 nan 8.250 nan 0.000 0.478 115 D N 1.086 121.712 120.400 0.377 0.000 2.626 115 D HA 0.349 4.989 4.640 0.000 0.000 0.278 115 D C -1.734 174.747 176.300 0.301 0.000 1.211 115 D CA -0.622 53.544 54.000 0.276 0.000 0.903 115 D CB 1.080 41.915 40.800 0.059 0.000 1.408 115 D HN 0.136 nan 8.370 nan 0.000 0.454 116 F N 1.946 121.811 119.950 -0.142 0.000 2.449 116 F HA 0.467 4.994 4.527 0.000 0.000 0.342 116 F C -1.320 174.282 175.800 -0.330 0.000 1.127 116 F CA -0.807 57.104 58.000 -0.147 0.000 0.975 116 F CB 0.498 39.373 39.000 -0.209 0.000 1.146 116 F HN 0.154 nan 8.300 nan 0.000 0.444 117 Y N 5.722 125.877 120.300 -0.242 0.000 2.478 117 Y HA 0.438 4.988 4.550 0.000 0.000 0.329 117 Y C 0.046 175.570 175.900 -0.626 0.000 0.967 117 Y CA -1.079 56.816 58.100 -0.341 0.000 1.255 117 Y CB 0.824 39.194 38.460 -0.151 0.000 1.103 117 Y HN 0.256 nan 8.280 nan 0.000 0.497 118 V N 4.834 124.346 119.914 -0.671 0.000 2.763 118 V HA -0.117 4.003 4.120 0.000 0.000 0.306 118 V C 0.410 176.308 176.094 -0.327 0.000 1.059 118 V CA 0.755 62.628 62.300 -0.712 0.000 1.138 118 V CB -0.009 31.499 31.823 -0.526 0.000 0.940 118 V HN 0.803 nan 8.190 nan 0.000 0.489 119 F N -0.299 119.528 119.950 -0.205 0.000 2.974 119 F HA 0.614 5.141 4.527 0.000 0.000 0.357 119 F C -0.122 175.627 175.800 -0.085 0.000 1.114 119 F CA -0.861 57.058 58.000 -0.135 0.000 1.099 119 F CB 0.322 39.239 39.000 -0.138 0.000 1.205 119 F HN 0.405 nan 8.300 nan 0.000 0.535 120 D N 0.937 121.358 120.400 0.035 0.000 2.722 120 D HA 0.514 5.154 4.640 0.000 0.000 0.231 120 D C -1.385 174.997 176.300 0.136 0.000 1.218 120 D CA -0.089 54.045 54.000 0.222 0.000 0.753 120 D CB 2.819 43.950 40.800 0.551 0.000 1.471 120 D HN 0.068 nan 8.370 nan 0.000 0.455 121 I N 2.104 122.784 120.570 0.184 0.000 2.571 121 I HA 0.401 4.571 4.170 0.000 0.000 0.289 121 I C -0.398 175.736 176.117 0.027 0.000 1.115 121 I CA -0.670 60.616 61.300 -0.023 0.000 1.045 121 I CB 2.323 40.120 38.000 -0.339 0.000 1.238 121 I HN 0.195 nan 8.210 nan 0.000 0.424 122 I N 6.362 126.886 120.570 -0.077 0.000 2.312 122 I HA 0.339 4.509 4.170 0.000 0.000 0.290 122 I C -0.204 175.849 176.117 -0.107 0.000 1.008 122 I CA -0.736 60.436 61.300 -0.214 0.000 1.226 122 I CB 1.667 39.486 38.000 -0.303 0.000 1.371 122 I HN 0.199 nan 8.210 nan 0.000 0.468 123 V N 5.292 125.166 119.914 -0.065 0.000 2.617 123 V HA 0.392 4.512 4.120 0.000 0.000 0.298 123 V C 0.226 176.224 176.094 -0.159 0.000 1.048 123 V CA -0.279 61.955 62.300 -0.109 0.000 0.964 123 V CB 1.808 33.626 31.823 -0.008 0.000 1.004 123 V HN 0.692 nan 8.190 nan 0.000 0.466 124 T N 2.605 117.023 114.554 -0.228 0.000 2.864 124 T HA 0.382 4.732 4.350 0.000 0.000 0.299 124 T C 0.127 174.725 174.700 -0.169 0.000 1.011 124 T CA -0.460 61.539 62.100 -0.169 0.000 0.975 124 T CB 1.100 69.874 68.868 -0.157 0.000 0.962 124 T HN 0.975 nan 8.240 nan 0.000 0.448 125 T N 0.437 114.922 114.554 -0.115 0.000 2.813 125 T HA 0.253 4.603 4.350 0.000 0.000 0.297 125 T C 1.271 175.924 174.700 -0.079 0.000 1.036 125 T CA -0.512 61.533 62.100 -0.091 0.000 1.044 125 T CB 0.983 69.820 68.868 -0.052 0.000 0.993 125 T HN 0.602 nan 8.240 nan 0.000 0.535 126 E N 0.208 120.370 120.200 -0.063 0.000 2.265 126 E HA -0.124 4.226 4.350 0.000 0.000 0.196 126 E C 1.934 178.509 176.600 -0.041 0.000 0.996 126 E CA 1.131 57.501 56.400 -0.050 0.000 0.832 126 E CB -0.187 29.491 29.700 -0.037 0.000 0.756 126 E HN 0.817 nan 8.360 nan 0.000 0.491 127 S N -1.658 114.020 115.700 -0.037 0.000 2.603 127 S HA 0.184 4.654 4.470 0.000 0.000 0.220 127 S C 1.492 176.070 174.600 -0.037 0.000 0.967 127 S CA 0.314 58.495 58.200 -0.031 0.000 0.920 127 S CB 0.695 63.881 63.200 -0.024 0.000 0.773 127 S HN 0.413 nan 8.310 nan 0.000 0.529 128 G N 0.877 109.649 108.800 -0.047 0.000 2.176 128 G HA2 -0.210 3.750 3.960 0.000 0.000 0.232 128 G HA3 -0.210 3.750 3.960 0.000 0.000 0.232 128 G C -0.287 174.578 174.900 -0.058 0.000 0.986 128 G CA -0.007 45.061 45.100 -0.053 0.000 0.643 128 G HN 0.538 nan 8.290 nan 0.000 0.522 129 D N 0.725 121.094 120.400 -0.052 0.000 2.390 129 D HA 0.445 5.085 4.640 0.000 0.000 0.249 129 D C 0.173 176.434 176.300 -0.064 0.000 1.144 129 D CA 0.432 54.402 54.000 -0.050 0.000 0.880 129 D CB 1.529 42.310 40.800 -0.032 0.000 1.182 129 D HN 0.120 nan 8.370 nan 0.000 0.451 130 V N 2.575 122.446 119.914 -0.073 0.000 2.680 130 V HA 0.617 4.737 4.120 0.000 0.000 0.309 130 V C 0.357 176.409 176.094 -0.070 0.000 1.052 130 V CA -0.480 61.766 62.300 -0.090 0.000 0.908 130 V CB 2.100 33.852 31.823 -0.117 0.000 1.001 130 V HN 0.690 nan 8.190 nan 0.000 0.431 131 T N 2.558 117.078 114.554 -0.056 0.000 2.733 131 T HA 0.489 4.839 4.350 0.000 0.000 0.312 131 T C -1.972 172.748 174.700 0.033 0.000 1.590 131 T CA -0.374 61.746 62.100 0.032 0.000 1.005 131 T CB 1.086 70.010 68.868 0.094 0.000 1.528 131 T HN 0.386 nan 8.240 nan 0.000 0.496 132 Y N 1.087 121.492 120.300 0.175 0.000 2.310 132 Y HA 0.561 5.111 4.550 0.000 0.000 0.326 132 Y C 0.790 176.762 175.900 0.120 0.000 1.151 132 Y CA -0.307 57.888 58.100 0.159 0.000 1.195 132 Y CB 1.300 39.867 38.460 0.179 0.000 1.210 132 Y HN 0.406 nan 8.280 nan 0.000 0.483 133 V N 4.190 124.264 119.914 0.266 0.000 2.881 133 V HA 0.011 4.131 4.120 0.000 0.000 0.303 133 V C 0.115 176.284 176.094 0.126 0.000 1.070 133 V CA -0.682 61.724 62.300 0.176 0.000 1.074 133 V CB 0.908 32.802 31.823 0.118 0.000 1.012 133 V HN 0.780 nan 8.190 nan 0.000 0.482 134 D N 2.429 122.876 120.400 0.078 0.000 2.313 134 D HA 0.016 4.656 4.640 0.000 0.000 0.247 134 D C 0.611 176.853 176.300 -0.097 0.000 1.094 134 D CA -0.522 53.434 54.000 -0.072 0.000 0.925 134 D CB 1.361 42.060 40.800 -0.169 0.000 1.188 134 D HN 0.581 nan 8.370 nan 0.000 0.430 135 D N 0.612 120.860 120.400 -0.254 0.000 2.172 135 D HA -0.223 4.417 4.640 0.000 0.000 0.196 135 D C 1.463 177.609 176.300 -0.257 0.000 0.999 135 D CA 1.443 55.268 54.000 -0.292 0.000 0.856 135 D CB 0.055 40.581 40.800 -0.456 0.000 0.934 135 D HN 0.515 nan 8.370 nan 0.000 0.453 136 Y N -0.296 119.951 120.300 -0.089 0.000 2.220 136 Y HA -0.116 4.434 4.550 0.000 0.000 0.291 136 Y C 2.306 178.223 175.900 0.030 0.000 1.129 136 Y CA 0.511 58.600 58.100 -0.018 0.000 1.161 136 Y CB -0.445 38.007 38.460 -0.014 0.000 0.997 136 Y HN -0.036 nan 8.280 nan 0.000 0.522 137 M N 0.074 119.794 119.600 0.200 0.000 2.159 137 M HA -0.196 4.284 4.480 0.000 0.000 0.263 137 M C 2.268 178.673 176.300 0.175 0.000 1.063 137 M CA 1.532 56.942 55.300 0.184 0.000 1.110 137 M CB -0.543 32.165 32.600 0.180 0.000 1.374 137 M HN 0.389 nan 8.290 nan 0.000 0.411 138 M N -0.732 118.932 119.600 0.107 0.000 2.117 138 M HA -0.249 4.231 4.480 0.000 0.000 0.262 138 M C 1.997 178.386 176.300 0.149 0.000 1.065 138 M CA 2.003 57.357 55.300 0.089 0.000 1.114 138 M CB -0.340 32.266 32.600 0.011 0.000 1.361 138 M HN 0.407 nan 8.290 nan 0.000 0.408 139 E N -0.803 119.464 120.200 0.111 0.000 2.268 139 E HA -0.131 4.219 4.350 0.000 0.000 0.195 139 E C 1.619 178.302 176.600 0.139 0.000 0.995 139 E CA 1.236 57.710 56.400 0.123 0.000 0.836 139 E CB 0.165 29.920 29.700 0.091 0.000 0.763 139 E HN 0.536 nan 8.360 nan 0.000 0.491 140 S N 0.250 116.039 115.700 0.148 0.000 2.357 140 S HA -0.102 4.368 4.470 0.000 0.000 0.221 140 S C 1.405 176.046 174.600 0.068 0.000 1.031 140 S CA 0.783 59.041 58.200 0.096 0.000 0.982 140 S CB -0.402 62.864 63.200 0.109 0.000 0.853 140 S HN 0.352 nan 8.310 nan 0.000 0.458 141 F N 2.160 122.136 119.950 0.042 0.000 2.011 141 F HA -0.285 4.242 4.527 0.000 0.000 0.296 141 F C 2.569 178.468 175.800 0.164 0.000 1.144 141 F CA 1.666 59.741 58.000 0.126 0.000 1.185 141 F CB -0.818 38.264 39.000 0.137 0.000 0.961 141 F HN 0.190 nan 8.300 nan 0.000 0.485 142 C N 0.929 120.523 119.300 0.489 0.000 2.403 142 C HA -0.230 4.230 4.460 0.000 0.000 0.277 142 C C 2.627 177.735 174.990 0.198 0.000 1.248 142 C CA 1.328 60.600 59.018 0.425 0.000 1.762 142 C CB -1.624 26.319 27.740 0.338 0.000 2.014 142 C HN 0.576 nan 8.230 nan 0.000 0.486 143 N N 0.496 119.249 118.700 0.088 0.000 2.106 143 N HA -0.094 4.646 4.740 0.000 0.000 0.188 143 N C 1.795 177.233 175.510 -0.120 0.000 1.029 143 N CA 1.826 54.882 53.050 0.009 0.000 0.848 143 N CB -0.611 37.879 38.487 0.005 0.000 1.007 143 N HN 0.505 nan 8.380 nan 0.000 0.423 144 T N 0.295 114.673 114.554 -0.293 0.000 2.777 144 T HA -0.009 4.341 4.350 0.000 0.000 0.266 144 T C 1.354 175.637 174.700 -0.694 0.000 1.040 144 T CA 0.953 62.705 62.100 -0.580 0.000 1.141 144 T CB -0.262 68.038 68.868 -0.947 0.000 0.868 144 T HN 0.212 nan 8.240 nan 0.000 0.444 145 F N 1.182 121.016 119.950 -0.193 0.000 2.693 145 F HA 0.340 4.867 4.527 0.000 0.000 0.303 145 F C 0.497 176.163 175.800 -0.223 0.000 1.097 145 F CA -0.521 57.346 58.000 -0.222 0.000 1.330 145 F CB -0.361 38.444 39.000 -0.324 0.000 1.067 145 F HN -0.100 nan 8.300 nan 0.000 0.565 146 K N 0.696 121.077 120.400 -0.031 0.000 3.974 146 K HA -0.221 4.099 4.320 0.000 0.000 0.280 146 K C -1.006 175.580 176.600 -0.024 0.000 0.949 146 K CA 0.346 56.622 56.287 -0.019 0.000 0.817 146 K CB -1.942 30.518 32.500 -0.068 0.000 1.535 146 K HN 0.268 nan 8.250 nan 0.000 0.444 147 F N 0.610 120.679 119.950 0.199 0.000 2.546 147 F HA 0.364 4.891 4.527 0.000 0.000 0.320 147 F C 0.880 176.745 175.800 0.108 0.000 1.076 147 F CA -1.041 57.040 58.000 0.134 0.000 0.928 147 F CB 1.619 40.681 39.000 0.103 0.000 1.189 147 F HN -0.097 nan 8.300 nan 0.000 0.465 148 K N 2.832 123.386 120.400 0.257 0.000 2.107 148 K HA 0.649 4.969 4.320 0.000 0.000 0.251 148 K C -0.787 175.888 176.600 0.125 0.000 1.012 148 K CA -0.502 55.943 56.287 0.264 0.000 0.920 148 K CB 1.147 33.759 32.500 0.187 0.000 1.033 148 K HN 0.572 nan 8.250 nan 0.000 0.478 149 M N 0.645 120.344 119.600 0.165 0.000 2.619 149 M HA 0.361 4.841 4.480 0.000 0.000 0.297 149 M C -0.786 175.472 176.300 -0.070 0.000 1.229 149 M CA -1.074 54.239 55.300 0.022 0.000 0.860 149 M CB 2.119 34.763 32.600 0.074 0.000 1.741 149 M HN 0.597 nan 8.290 nan 0.000 0.462 150 A N 2.003 124.814 122.820 -0.016 0.000 2.491 150 A HA 0.449 4.769 4.320 0.000 0.000 0.261 150 A C -2.416 175.068 177.584 -0.167 0.000 1.101 150 A CA -1.034 50.956 52.037 -0.079 0.000 0.772 150 A CB -1.085 17.936 19.000 0.035 0.000 1.043 150 A HN 0.411 nan 8.150 nan 0.000 0.501 151 P HA -0.040 nan 4.420 nan 0.000 0.261 151 P C -0.263 177.079 177.300 0.071 0.000 1.158 151 P CA 0.210 63.179 63.100 -0.219 0.000 0.758 151 P CB 0.218 31.681 31.700 -0.396 0.000 0.763 152 L N 5.018 126.395 121.223 0.257 0.000 2.360 152 L HA 0.089 4.429 4.340 0.000 0.000 0.276 152 L C 0.507 177.488 176.870 0.185 0.000 1.121 152 L CA 0.525 55.468 54.840 0.171 0.000 0.845 152 L CB -0.123 42.012 42.059 0.127 0.000 1.143 152 L HN 0.387 nan 8.230 nan 0.000 0.452 153 L N 4.767 126.027 121.223 0.062 0.000 2.590 153 L HA 0.478 4.818 4.340 0.000 0.000 0.227 153 L C 0.779 177.627 176.870 -0.036 0.000 1.099 153 L CA 0.373 55.213 54.840 0.001 0.000 0.872 153 L CB -0.203 41.776 42.059 -0.133 0.000 1.088 153 L HN 0.913 nan 8.230 nan 0.000 0.479 154 G N 1.338 110.127 108.800 -0.019 0.000 2.307 154 G HA2 0.067 4.027 3.960 0.000 0.000 0.348 154 G HA3 0.067 4.027 3.960 0.000 0.000 0.348 154 G C -1.222 173.682 174.900 0.006 0.000 1.603 154 G CA -1.018 44.071 45.100 -0.018 0.000 0.961 154 G HN 0.130 nan 8.290 nan 0.000 0.686 155 R N 1.146 121.661 120.500 0.025 0.000 2.472 155 R HA 0.736 5.076 4.340 0.000 0.000 0.294 155 R C 0.101 176.465 176.300 0.107 0.000 1.243 155 R CA -0.271 55.865 56.100 0.059 0.000 1.023 155 R CB 1.398 31.702 30.300 0.007 0.000 1.157 155 R HN 1.472 nan 8.270 nan 0.000 0.530 156 G N 2.078 110.954 108.800 0.126 0.000 3.021 156 G HA2 0.369 4.329 3.960 0.000 0.000 0.290 156 G HA3 0.369 4.329 3.960 0.000 0.000 0.290 156 G C -1.198 173.806 174.900 0.174 0.000 1.291 156 G CA -0.883 44.295 45.100 0.129 0.000 0.834 156 G HN 0.261 nan 8.290 nan 0.000 0.564 157 K N -0.566 119.912 120.400 0.130 0.000 2.230 157 K HA 0.344 4.664 4.320 0.000 0.000 0.253 157 K C 0.880 177.496 176.600 0.028 0.000 1.008 157 K CA -0.406 55.960 56.287 0.131 0.000 0.910 157 K CB 0.487 33.048 32.500 0.102 0.000 0.994 157 K HN 0.307 nan 8.250 nan 0.000 0.495 158 F N 1.952 121.714 119.950 -0.313 0.000 2.065 158 F HA -0.274 4.253 4.527 0.000 0.000 0.298 158 F C 1.436 177.057 175.800 -0.298 0.000 1.112 158 F CA 1.987 59.611 58.000 -0.627 0.000 1.212 158 F CB -0.103 38.294 39.000 -1.004 0.000 0.975 158 F HN 0.663 nan 8.300 nan 0.000 0.476 159 E N 0.246 120.336 120.200 -0.183 0.000 2.118 159 E HA -0.202 4.148 4.350 0.000 0.000 0.195 159 E C 2.012 178.501 176.600 -0.185 0.000 0.992 159 E CA 1.642 57.929 56.400 -0.188 0.000 0.804 159 E CB -0.548 29.156 29.700 0.007 0.000 0.741 159 E HN 0.481 nan 8.360 nan 0.000 0.458 160 E N 0.428 120.557 120.200 -0.117 0.000 2.072 160 E HA -0.039 4.311 4.350 0.000 0.000 0.190 160 E C 2.225 178.759 176.600 -0.110 0.000 0.982 160 E CA 0.664 57.015 56.400 -0.082 0.000 0.803 160 E CB -0.194 29.488 29.700 -0.030 0.000 0.755 160 E HN 0.328 nan 8.360 nan 0.000 0.453 161 L N 0.667 121.812 121.223 -0.131 0.000 2.291 161 L HA -0.036 4.304 4.340 0.000 0.000 0.214 161 L C 2.272 179.060 176.870 -0.136 0.000 1.120 161 L CA 0.214 54.986 54.840 -0.113 0.000 0.799 161 L CB -0.125 41.918 42.059 -0.028 0.000 0.925 161 L HN 0.093 nan 8.230 nan 0.000 0.446 162 I N 0.485 120.891 120.570 -0.274 0.000 3.291 162 I HA -0.150 4.020 4.170 0.000 0.000 0.279 162 I C 1.951 178.024 176.117 -0.073 0.000 1.294 162 I CA 1.206 62.371 61.300 -0.225 0.000 1.428 162 I CB -0.390 37.261 38.000 -0.581 0.000 1.070 162 I HN 0.249 nan 8.210 nan 0.000 0.478 163 K N 0.116 120.461 120.400 -0.092 0.000 2.439 163 K HA 0.050 4.370 4.320 0.000 0.000 0.197 163 K C 0.653 177.235 176.600 -0.031 0.000 1.041 163 K CA 0.106 56.363 56.287 -0.050 0.000 0.970 163 K CB 0.059 32.523 32.500 -0.059 0.000 0.773 163 K HN 0.263 nan 8.250 nan 0.000 0.479 164 L N 3.915 125.102 121.223 -0.060 0.000 2.455 164 L HA 0.076 4.416 4.340 0.000 0.000 0.272 164 L C -1.936 174.940 176.870 0.010 0.000 1.174 164 L CA -1.754 53.008 54.840 -0.130 0.000 0.869 164 L CB -0.219 41.565 42.059 -0.458 0.000 1.130 164 L HN -0.075 nan 8.230 nan 0.000 0.474 165 P HA 0.037 nan 4.420 nan 0.000 0.267 165 P C -0.343 177.038 177.300 0.135 0.000 1.209 165 P CA -0.187 62.946 63.100 0.055 0.000 0.763 165 P CB 0.657 32.363 31.700 0.010 0.000 0.816 166 N N 2.773 121.558 118.700 0.143 0.000 2.166 166 N HA -0.145 4.595 4.740 0.000 0.000 0.186 166 N C 0.822 176.371 175.510 0.065 0.000 1.019 166 N CA 1.407 54.518 53.050 0.101 0.000 0.856 166 N CB -0.470 37.996 38.487 -0.035 0.000 0.993 166 N HN 0.573 nan 8.380 nan 0.000 0.426 167 D N 1.880 122.304 120.400 0.040 0.000 2.344 167 D HA -0.020 4.620 4.640 0.000 0.000 0.242 167 D C 0.690 176.990 176.300 0.001 0.000 1.159 167 D CA -0.359 53.651 54.000 0.016 0.000 0.859 167 D CB -0.613 40.193 40.800 0.011 0.000 0.925 167 D HN 0.075 nan 8.370 nan 0.000 0.510 168 L N -1.056 120.172 121.223 0.009 0.000 2.499 168 L HA 0.305 4.645 4.340 0.000 0.000 0.281 168 L C -0.238 176.592 176.870 -0.067 0.000 1.234 168 L CA -0.294 54.531 54.840 -0.026 0.000 0.839 168 L CB -0.763 41.276 42.059 -0.032 0.000 1.104 168 L HN -0.285 nan 8.230 nan 0.000 0.500 169 D N 1.244 121.588 120.400 -0.093 0.000 2.390 169 D HA 0.140 4.780 4.640 0.000 0.000 0.249 169 D C 0.187 176.347 176.300 -0.235 0.000 1.144 169 D CA 0.348 54.247 54.000 -0.168 0.000 0.880 169 D CB 0.726 41.445 40.800 -0.135 0.000 1.182 169 D HN 0.774 nan 8.370 nan 0.000 0.451 170 S N 1.007 116.444 115.700 -0.439 0.000 2.546 170 S HA 0.065 4.535 4.470 0.000 0.000 0.290 170 S C 1.127 175.528 174.600 -0.331 0.000 1.290 170 S CA -0.552 57.370 58.200 -0.463 0.000 1.069 170 S CB 0.266 62.847 63.200 -1.032 0.000 0.846 170 S HN 0.346 nan 8.310 nan 0.000 0.495 171 V N 3.880 123.660 119.914 -0.224 0.000 3.578 171 V HA 0.200 4.320 4.120 0.000 0.000 0.290 171 V C 1.462 177.373 176.094 -0.306 0.000 1.376 171 V CA 0.223 62.374 62.300 -0.247 0.000 1.083 171 V CB -0.174 31.519 31.823 -0.217 0.000 0.911 171 V HN 0.633 nan 8.190 nan 0.000 0.433 172 V N 0.642 120.460 119.914 -0.160 0.000 2.287 172 V HA -0.313 3.807 4.120 0.000 0.000 0.248 172 V C 2.785 178.933 176.094 0.089 0.000 1.053 172 V CA 2.792 65.069 62.300 -0.040 0.000 1.027 172 V CB -0.931 30.948 31.823 0.094 0.000 0.646 172 V HN 0.584 nan 8.190 nan 0.000 0.447 173 Q N -0.462 119.389 119.800 0.085 0.000 2.135 173 Q HA -0.227 4.113 4.340 0.000 0.000 0.204 173 Q C 2.110 178.154 176.000 0.073 0.000 0.981 173 Q CA 1.850 57.724 55.803 0.119 0.000 0.856 173 Q CB -0.192 28.604 28.738 0.098 0.000 0.902 173 Q HN 0.686 nan 8.270 nan 0.000 0.425 174 D N -0.544 119.817 120.400 -0.065 0.000 2.103 174 D HA -0.161 4.479 4.640 0.000 0.000 0.199 174 D C 1.673 177.865 176.300 -0.180 0.000 0.978 174 D CA 0.883 54.833 54.000 -0.085 0.000 0.829 174 D CB -0.295 40.423 40.800 -0.138 0.000 0.981 174 D HN 0.242 nan 8.370 nan 0.000 0.464 175 Y N 2.862 122.729 120.300 -0.721 0.000 2.040 175 Y HA -0.289 4.261 4.550 0.000 0.000 0.275 175 Y C 1.993 177.875 175.900 -0.029 0.000 1.171 175 Y CA 1.827 59.530 58.100 -0.662 0.000 1.123 175 Y CB -0.485 37.626 38.460 -0.581 0.000 0.963 175 Y HN -0.103 nan 8.280 nan 0.000 0.493 176 N N -0.082 118.647 118.700 0.047 0.000 2.104 176 N HA -0.245 4.495 4.740 0.000 0.000 0.190 176 N C 1.870 177.411 175.510 0.050 0.000 1.024 176 N CA 1.769 54.845 53.050 0.042 0.000 0.853 176 N CB -0.984 37.641 38.487 0.229 0.000 1.008 176 N HN 0.467 nan 8.380 nan 0.000 0.424 177 F N 2.304 122.273 119.950 0.032 0.000 2.043 177 F HA -0.229 4.298 4.527 0.000 0.000 0.297 177 F C 2.417 178.330 175.800 0.188 0.000 1.121 177 F CA 1.611 59.699 58.000 0.148 0.000 1.199 177 F CB -0.836 38.258 39.000 0.158 0.000 0.968 177 F HN -0.034 nan 8.300 nan 0.000 0.478 178 T N 0.028 114.756 114.554 0.291 0.000 2.699 178 T HA -0.202 4.148 4.350 0.000 0.000 0.268 178 T C 2.160 176.853 174.700 -0.011 0.000 1.036 178 T CA 1.631 63.862 62.100 0.217 0.000 1.147 178 T CB -0.768 68.379 68.868 0.465 0.000 0.862 178 T HN 0.157 nan 8.240 nan 0.000 0.446 179 V N 1.735 121.567 119.914 -0.136 0.000 2.407 179 V HA -0.179 3.941 4.120 0.000 0.000 0.248 179 V C 2.072 178.036 176.094 -0.216 0.000 1.055 179 V CA 1.899 64.082 62.300 -0.195 0.000 1.049 179 V CB -0.596 31.059 31.823 -0.280 0.000 0.662 179 V HN 0.462 nan 8.190 nan 0.000 0.455 180 D N -1.555 118.646 120.400 -0.330 0.000 2.234 180 D HA -0.062 4.578 4.640 0.000 0.000 0.205 180 D C 1.879 177.729 176.300 -0.751 0.000 0.962 180 D CA 1.065 54.736 54.000 -0.549 0.000 0.855 180 D CB -0.019 40.354 40.800 -0.712 0.000 0.951 180 D HN 0.658 nan 8.370 nan 0.000 0.500 181 H N -1.278 117.612 119.070 -0.300 0.000 2.521 181 H HA 0.459 5.015 4.556 0.000 0.000 0.267 181 H C 1.505 176.752 175.328 -0.136 0.000 0.963 181 H CA 0.638 56.532 56.048 -0.256 0.000 1.175 181 H CB 0.395 29.906 29.762 -0.418 0.000 1.450 181 H HN 0.062 nan 8.280 nan 0.000 0.472 182 A N 0.725 123.549 122.820 0.006 0.000 2.267 182 A HA 0.512 4.832 4.320 0.000 0.000 0.213 182 A C 1.001 178.580 177.584 -0.007 0.000 1.192 182 A CA 0.664 52.714 52.037 0.022 0.000 0.851 182 A CB -0.256 18.782 19.000 0.063 0.000 0.881 182 A HN 0.540 nan 8.150 nan 0.000 0.494 183 G N -1.680 107.094 108.800 -0.044 0.000 2.675 183 G HA2 0.018 3.978 3.960 0.000 0.000 0.686 183 G HA3 0.018 3.978 3.960 0.000 0.000 0.686 183 G C 0.190 175.071 174.900 -0.032 0.000 1.215 183 G CA -0.173 44.899 45.100 -0.046 0.000 0.777 183 G HN 0.907 nan 8.290 nan 0.000 0.638 184 L N 1.807 123.011 121.223 -0.032 0.000 1.989 184 L HA -0.034 4.306 4.340 0.000 0.000 0.211 184 L C 3.062 179.962 176.870 0.050 0.000 1.071 184 L CA 2.984 57.823 54.840 -0.002 0.000 0.749 184 L CB -0.664 41.407 42.059 0.020 0.000 0.890 184 L HN 0.922 nan 8.230 nan 0.000 0.431 185 V N 0.189 120.124 119.914 0.035 0.000 2.380 185 V HA -0.344 3.776 4.120 0.000 0.000 0.251 185 V C 2.096 178.223 176.094 0.055 0.000 1.063 185 V CA 2.148 64.475 62.300 0.045 0.000 1.055 185 V CB -1.109 30.724 31.823 0.016 0.000 0.657 185 V HN 0.527 nan 8.190 nan 0.000 0.455 186 D N 0.664 121.091 120.400 0.043 0.000 2.137 186 D HA 0.017 4.657 4.640 0.000 0.000 0.202 186 D C 2.173 178.517 176.300 0.074 0.000 0.970 186 D CA 1.281 55.304 54.000 0.039 0.000 0.837 186 D CB -0.428 40.389 40.800 0.028 0.000 0.981 186 D HN 0.437 nan 8.370 nan 0.000 0.475 187 A N 0.778 123.676 122.820 0.129 0.000 1.969 187 A HA -0.161 4.159 4.320 0.000 0.000 0.218 187 A C 1.919 179.780 177.584 0.462 0.000 1.169 187 A CA 1.185 53.400 52.037 0.296 0.000 0.635 187 A CB -0.372 18.666 19.000 0.065 0.000 0.810 187 A HN 0.072 nan 8.150 nan 0.000 0.445 188 N N 0.317 119.217 118.700 0.334 0.000 2.216 188 N HA -0.118 4.622 4.740 0.000 0.000 0.183 188 N C 1.646 177.293 175.510 0.227 0.000 1.017 188 N CA 1.649 54.919 53.050 0.366 0.000 0.861 188 N CB -0.238 38.407 38.487 0.263 0.000 0.986 188 N HN 0.820 nan 8.380 nan 0.000 0.428 189 K N -0.419 120.056 120.400 0.125 0.000 2.361 189 K HA 0.117 4.437 4.320 0.000 0.000 0.196 189 K C 0.802 177.382 176.600 -0.034 0.000 1.039 189 K CA -0.090 56.228 56.287 0.053 0.000 1.001 189 K CB -0.183 32.340 32.500 0.037 0.000 0.795 189 K HN -0.032 nan 8.250 nan 0.000 0.495 190 C N 2.199 121.436 119.300 -0.105 0.000 2.642 190 C HA 0.139 4.599 4.460 0.000 0.000 0.420 190 C C 0.497 175.161 174.990 -0.544 0.000 1.349 190 C CA -0.477 58.287 59.018 -0.423 0.000 1.821 190 C CB -0.244 27.029 27.740 -0.779 0.000 2.637 190 C HN 0.339 nan 8.230 nan 0.000 0.605 191 V N 7.991 127.611 119.914 -0.490 0.000 2.240 191 V HA 0.212 4.332 4.120 0.000 0.000 0.265 191 V C -0.147 175.749 176.094 -0.331 0.000 1.073 191 V CA -0.463 61.652 62.300 -0.308 0.000 0.857 191 V CB -0.613 31.124 31.823 -0.143 0.000 1.114 191 V HN 0.980 nan 8.190 nan 0.000 0.469 192 W N 2.696 124.014 121.300 0.029 0.000 2.187 192 W HA 0.171 4.831 4.660 0.000 0.000 0.348 192 W C 1.028 177.534 176.519 -0.023 0.000 1.282 192 W CA -0.098 57.258 57.345 0.018 0.000 1.271 192 W CB 0.076 29.555 29.460 0.033 0.000 1.170 192 W HN 0.699 nan 8.180 nan 0.000 0.583 193 N N 0.968 119.780 118.700 0.187 0.000 2.498 193 N HA 0.661 5.401 4.740 0.000 0.000 0.287 193 N C -1.024 174.515 175.510 0.048 0.000 1.097 193 N CA -0.952 52.140 53.050 0.071 0.000 0.973 193 N CB 1.317 39.830 38.487 0.043 0.000 1.153 193 N HN 0.495 nan 8.380 nan 0.000 0.472 194 A N 1.830 124.640 122.820 -0.017 0.000 2.273 194 A HA 0.377 4.697 4.320 0.000 0.000 0.320 194 A C -0.627 176.932 177.584 -0.042 0.000 1.358 194 A CA -0.542 51.465 52.037 -0.051 0.000 0.910 194 A CB 0.270 19.191 19.000 -0.131 0.000 1.159 194 A HN 0.818 nan 8.150 nan 0.000 0.526 195 E N 1.374 121.556 120.200 -0.031 0.000 2.321 195 E HA 0.449 4.799 4.350 0.000 0.000 0.278 195 E C -0.533 176.049 176.600 -0.030 0.000 0.902 195 E CA -0.704 55.681 56.400 -0.026 0.000 0.758 195 E CB 2.164 31.854 29.700 -0.018 0.000 1.213 195 E HN 0.669 nan 8.360 nan 0.000 0.426 196 A N 3.557 126.363 122.820 -0.023 0.000 3.033 196 A HA 0.078 4.398 4.320 0.000 0.000 0.250 196 A C 0.947 178.517 177.584 -0.023 0.000 1.633 196 A CA 0.181 52.204 52.037 -0.023 0.000 1.290 196 A CB -0.454 18.539 19.000 -0.012 0.000 1.048 196 A HN 0.493 nan 8.150 nan 0.000 0.648 197 K N 0.003 120.386 120.400 -0.028 0.000 1.992 197 K HA 0.085 4.406 4.320 0.000 0.000 0.225 197 K C 1.461 178.047 176.600 -0.024 0.000 1.020 197 K CA 1.572 57.844 56.287 -0.025 0.000 1.042 197 K CB -0.062 32.422 32.500 -0.027 0.000 0.772 197 K HN 0.634 nan 8.250 nan 0.000 0.444 198 G N -0.802 107.980 108.800 -0.031 0.000 3.942 198 G HA2 -0.102 3.858 3.960 0.000 0.000 0.219 198 G HA3 -0.102 3.858 3.960 0.000 0.000 0.219 198 G C 0.468 175.354 174.900 -0.023 0.000 0.869 198 G CA -0.125 44.961 45.100 -0.023 0.000 0.851 198 G HN 0.286 nan 8.290 nan 0.000 0.560 199 E N 0.188 120.370 120.200 -0.030 0.000 2.396 199 E HA 0.142 4.492 4.350 0.000 0.000 0.200 199 E C 0.801 177.381 176.600 -0.033 0.000 1.023 199 E CA 1.262 57.645 56.400 -0.029 0.000 0.857 199 E CB 0.130 29.810 29.700 -0.034 0.000 0.775 199 E HN 0.713 nan 8.360 nan 0.000 0.525 200 V N -2.342 117.539 119.914 -0.055 0.000 3.120 200 V HA 0.318 4.438 4.120 0.000 0.000 0.303 200 V C -0.248 175.785 176.094 -0.103 0.000 1.238 200 V CA -1.692 60.564 62.300 -0.074 0.000 1.008 200 V CB 0.721 32.439 31.823 -0.176 0.000 1.064 200 V HN 0.117 nan 8.190 nan 0.000 0.434 201 F N 0.288 120.196 119.950 -0.070 0.000 2.629 201 F HA 0.486 5.013 4.527 0.000 0.000 0.369 201 F C 0.648 176.407 175.800 -0.069 0.000 1.125 201 F CA 0.181 58.133 58.000 -0.080 0.000 1.330 201 F CB -0.464 38.464 39.000 -0.121 0.000 1.071 201 F HN 0.627 nan 8.300 nan 0.000 0.595 202 T N 4.170 118.742 114.554 0.030 0.000 2.888 202 T HA 0.446 4.796 4.350 0.000 0.000 0.301 202 T C 0.561 175.263 174.700 0.004 0.000 1.001 202 T CA 0.104 62.180 62.100 -0.041 0.000 1.147 202 T CB 0.549 69.421 68.868 0.008 0.000 0.931 202 T HN 0.940 nan 8.240 nan 0.000 0.541 203 A N 2.367 125.137 122.820 -0.083 0.000 2.346 203 A HA 0.226 4.546 4.320 0.000 0.000 0.252 203 A C 1.497 179.115 177.584 0.056 0.000 1.089 203 A CA -0.448 51.599 52.037 0.016 0.000 0.797 203 A CB 0.055 19.045 19.000 -0.016 0.000 1.047 203 A HN 1.003 nan 8.150 nan 0.000 0.494 204 E N -0.186 120.066 120.200 0.087 0.000 2.268 204 E HA 0.220 4.570 4.350 0.000 0.000 0.195 204 E C 0.897 177.493 176.600 -0.007 0.000 0.995 204 E CA 0.993 57.403 56.400 0.017 0.000 0.836 204 E CB -0.066 29.654 29.700 0.034 0.000 0.763 204 E HN 1.249 nan 8.360 nan 0.000 0.491 205 G N -1.043 107.769 108.800 0.021 0.000 2.250 205 G HA2 -0.003 3.957 3.960 0.000 0.000 0.252 205 G HA3 -0.003 3.957 3.960 0.000 0.000 0.252 205 G C -1.342 173.611 174.900 0.089 0.000 1.325 205 G CA -0.461 44.644 45.100 0.007 0.000 1.091 205 G HN 0.286 nan 8.290 nan 0.000 0.476 206 Y N -2.541 117.696 120.300 -0.105 0.000 2.689 206 Y HA 0.824 5.374 4.550 0.000 0.000 0.333 206 Y C -0.660 175.180 175.900 -0.101 0.000 1.190 206 Y CA -1.571 56.472 58.100 -0.094 0.000 1.063 206 Y CB 1.433 39.847 38.460 -0.076 0.000 1.294 206 Y HN 0.736 nan 8.280 nan 0.000 0.466 207 V N 2.911 122.862 119.914 0.062 0.000 2.487 207 V HA 0.402 4.522 4.120 0.000 0.000 0.298 207 V C -0.558 175.611 176.094 0.125 0.000 1.028 207 V CA -0.739 61.542 62.300 -0.031 0.000 0.860 207 V CB 1.493 33.251 31.823 -0.108 0.000 0.991 207 V HN 0.736 nan 8.190 nan 0.000 0.427 208 L N 6.236 127.545 121.223 0.143 0.000 2.295 208 L HA 0.718 5.058 4.340 0.000 0.000 0.285 208 L C -0.241 176.848 176.870 0.365 0.000 1.035 208 L CA -0.294 54.750 54.840 0.339 0.000 0.806 208 L CB 1.452 43.760 42.059 0.415 0.000 1.214 208 L HN 0.825 nan 8.230 nan 0.000 0.426 209 K N 3.232 123.811 120.400 0.299 0.000 2.597 209 K HA 0.575 4.895 4.320 0.000 0.000 0.282 209 K C -3.056 173.208 176.600 -0.561 0.000 0.975 209 K CA -1.944 54.212 56.287 -0.218 0.000 0.867 209 K CB 1.599 33.935 32.500 -0.273 0.000 1.465 209 K HN 0.066 nan 8.250 nan 0.000 0.417 210 P HA 0.076 nan 4.420 nan 0.000 0.268 210 P C 0.272 177.281 177.300 -0.484 0.000 1.204 210 P CA -0.417 62.017 63.100 -1.110 0.000 0.768 210 P CB 0.549 31.650 31.700 -0.998 0.000 0.842 211 C N 1.754 120.880 119.300 -0.290 0.000 2.409 211 C HA -0.113 4.347 4.460 0.000 0.000 0.284 211 C C 0.711 175.351 174.990 -0.583 0.000 1.354 211 C CA 0.961 59.751 59.018 -0.380 0.000 1.787 211 C CB -1.648 25.951 27.740 -0.233 0.000 1.900 211 C HN 0.500 nan 8.230 nan 0.000 0.520 212 Y N 0.725 120.961 120.300 -0.107 0.000 2.447 212 Y HA 0.305 4.855 4.550 0.000 0.000 0.325 212 Y C -2.000 173.802 175.900 -0.164 0.000 0.976 212 Y CA -2.852 55.212 58.100 -0.061 0.000 1.280 212 Y CB 0.305 38.763 38.460 -0.003 0.000 1.104 212 Y HN 0.092 nan 8.280 nan 0.000 0.486 213 P HA -0.063 nan 4.420 nan 0.000 0.247 213 P C -0.253 176.953 177.300 -0.157 0.000 1.147 213 P CA 0.492 63.460 63.100 -0.221 0.000 0.964 213 P CB 0.295 31.906 31.700 -0.149 0.000 0.944 214 S N 2.952 118.489 115.700 -0.273 0.000 2.578 214 S HA 0.580 5.050 4.470 0.000 0.000 0.283 214 S C -0.669 173.776 174.600 -0.258 0.000 1.195 214 S CA -0.657 57.464 58.200 -0.132 0.000 1.050 214 S CB 0.972 64.102 63.200 -0.117 0.000 1.012 214 S HN 0.360 nan 8.310 nan 0.000 0.511 215 W N 0.700 121.976 121.300 -0.041 0.000 2.762 215 W HA 0.650 5.310 4.660 0.000 0.000 0.355 215 W C -0.733 175.776 176.519 -0.016 0.000 1.124 215 W CA -1.096 56.233 57.345 -0.027 0.000 1.141 215 W CB 1.275 30.727 29.460 -0.012 0.000 1.432 215 W HN 0.498 nan 8.180 nan 0.000 0.586 216 L N 2.866 124.268 121.223 0.298 0.000 2.298 216 L HA 0.360 4.700 4.340 0.000 0.000 0.284 216 L C 1.708 178.679 176.870 0.168 0.000 1.013 216 L CA -0.862 54.083 54.840 0.174 0.000 0.824 216 L CB 1.489 43.639 42.059 0.152 0.000 1.221 216 L HN 0.608 nan 8.230 nan 0.000 0.418 217 R N 1.984 122.547 120.500 0.105 0.000 2.276 217 R HA -0.221 4.119 4.340 0.000 0.000 0.243 217 R C 1.147 177.479 176.300 0.054 0.000 1.161 217 R CA 1.832 57.969 56.100 0.063 0.000 1.007 217 R CB -0.585 29.737 30.300 0.037 0.000 0.867 217 R HN 0.771 nan 8.270 nan 0.000 0.472 218 N N 1.182 119.926 118.700 0.073 0.000 2.571 218 N HA -0.047 4.693 4.740 0.000 0.000 0.189 218 N C 0.568 176.121 175.510 0.071 0.000 1.154 218 N CA 1.127 54.215 53.050 0.063 0.000 0.907 218 N CB 0.173 38.701 38.487 0.070 0.000 0.977 218 N HN 0.478 nan 8.380 nan 0.000 0.449 219 G N 0.072 108.930 108.800 0.098 0.000 2.467 219 G HA2 -0.201 3.759 3.960 0.000 0.000 0.242 219 G HA3 -0.201 3.759 3.960 0.000 0.000 0.242 219 G C -1.048 173.967 174.900 0.193 0.000 1.127 219 G CA -0.274 44.889 45.100 0.106 0.000 0.924 219 G HN 0.584 nan 8.290 nan 0.000 0.499 220 N N -0.992 117.892 118.700 0.308 0.000 2.396 220 N HA 0.607 5.347 4.740 0.000 0.000 0.275 220 N C -0.453 175.212 175.510 0.258 0.000 1.218 220 N CA -1.048 52.153 53.050 0.251 0.000 0.812 220 N CB 1.754 40.336 38.487 0.159 0.000 1.592 220 N HN 0.313 nan 8.380 nan 0.000 0.480 221 R N 1.209 121.614 120.500 -0.159 0.000 2.532 221 R HA 0.443 4.783 4.340 0.000 0.000 0.295 221 R C -1.053 175.006 176.300 -0.401 0.000 0.968 221 R CA -0.538 55.110 56.100 -0.752 0.000 0.916 221 R CB 1.199 30.702 30.300 -1.328 0.000 1.124 221 R HN 0.297 nan 8.270 nan 0.000 0.463 222 V N 3.832 123.497 119.914 -0.415 0.000 2.229 222 V HA 0.321 4.441 4.120 0.000 0.000 0.245 222 V C -0.202 175.725 176.094 -0.279 0.000 1.243 222 V CA 0.001 62.191 62.300 -0.182 0.000 1.176 222 V CB 0.112 31.789 31.823 -0.243 0.000 1.323 222 V HN 0.762 nan 8.190 nan 0.000 0.499 223 A N 6.299 129.014 122.820 -0.175 0.000 2.442 223 A HA 0.795 5.115 4.320 0.000 0.000 0.284 223 A C -0.779 176.758 177.584 -0.078 0.000 1.058 223 A CA -0.489 51.445 52.037 -0.173 0.000 0.738 223 A CB 0.992 19.794 19.000 -0.331 0.000 1.242 223 A HN 0.587 nan 8.150 nan 0.000 0.421 224 I N 2.179 122.796 120.570 0.078 0.000 2.437 224 I HA 0.402 4.572 4.170 0.000 0.000 0.298 224 I C 0.266 176.340 176.117 -0.072 0.000 0.984 224 I CA -0.710 60.613 61.300 0.038 0.000 1.214 224 I CB 2.041 40.169 38.000 0.214 0.000 1.365 224 I HN 0.737 nan 8.210 nan 0.000 0.469 225 K N 4.506 124.814 120.400 -0.153 0.000 2.274 225 K HA 0.632 4.952 4.320 0.000 0.000 0.262 225 K C -1.474 174.936 176.600 -0.318 0.000 0.961 225 K CA -0.578 55.576 56.287 -0.222 0.000 0.833 225 K CB 1.438 33.825 32.500 -0.189 0.000 1.102 225 K HN 0.502 nan 8.250 nan 0.000 0.436 226 C N 3.980 122.934 119.300 -0.578 0.000 2.251 226 C HA 0.452 4.912 4.460 0.000 0.000 0.323 226 C C -0.061 174.566 174.990 -0.606 0.000 1.241 226 C CA -0.754 57.707 59.018 -0.928 0.000 1.601 226 C CB -0.650 26.177 27.740 -1.522 0.000 2.251 226 C HN 0.873 nan 8.230 nan 0.000 0.488 227 K N 2.668 122.849 120.400 -0.366 0.000 2.246 227 K HA 0.639 4.959 4.320 0.000 0.000 0.239 227 K C -0.414 176.151 176.600 -0.059 0.000 1.089 227 K CA -0.669 55.527 56.287 -0.152 0.000 0.892 227 K CB 1.503 33.969 32.500 -0.057 0.000 1.334 227 K HN 0.866 nan 8.250 nan 0.000 0.507 228 N N -1.442 117.254 118.700 -0.006 0.000 3.364 228 N HA 0.169 4.909 4.740 0.000 0.000 0.294 228 N C -0.161 175.359 175.510 0.017 0.000 1.562 228 N CA -0.555 52.510 53.050 0.025 0.000 0.862 228 N CB 1.156 39.651 38.487 0.012 0.000 1.691 228 N HN 0.300 nan 8.380 nan 0.000 0.572 229 S N -0.012 115.697 115.700 0.015 0.000 2.291 229 S HA 0.208 4.678 4.470 0.000 0.000 0.185 229 S C 0.178 174.774 174.600 -0.007 0.000 0.996 229 S CA 0.640 58.842 58.200 0.004 0.000 0.997 229 S CB -0.282 62.920 63.200 0.004 0.000 0.899 229 S HN 0.731 nan 8.310 nan 0.000 0.493 248 S N -0.138 115.569 115.700 0.011 0.000 2.704 248 S HA 0.641 5.111 4.470 0.000 0.000 0.296 248 S C 0.164 174.757 174.600 -0.012 0.000 1.138 248 S CA -0.755 57.449 58.200 0.006 0.000 0.875 248 S CB 2.030 65.232 63.200 0.003 0.000 1.151 248 S HN 0.503 nan 8.310 nan 0.000 0.500 249 E N 0.264 120.447 120.200 -0.028 0.000 2.405 249 E HA 0.331 4.681 4.350 0.000 0.000 0.194 249 E C 0.845 177.418 176.600 -0.044 0.000 1.149 249 E CA 0.594 56.974 56.400 -0.034 0.000 0.933 249 E CB -0.251 29.423 29.700 -0.043 0.000 1.028 249 E HN 0.727 nan 8.360 nan 0.000 0.487 250 A N -0.640 122.156 122.820 -0.040 0.000 2.726 250 A HA 0.084 4.404 4.320 0.000 0.000 0.192 250 A C 1.273 178.842 177.584 -0.025 0.000 1.412 250 A CA 0.101 52.114 52.037 -0.040 0.000 1.073 250 A CB 0.270 19.233 19.000 -0.063 0.000 1.331 250 A HN 0.101 nan 8.150 nan 0.000 0.537 251 D N 1.177 121.567 120.400 -0.018 0.000 2.202 251 D HA -0.075 4.565 4.640 0.000 0.000 0.214 251 D C 1.641 177.937 176.300 -0.006 0.000 0.967 251 D CA 1.630 55.625 54.000 -0.009 0.000 0.871 251 D CB 0.082 40.880 40.800 -0.002 0.000 1.020 251 D HN 0.490 nan 8.370 nan 0.000 0.474 252 N N 0.324 119.021 118.700 -0.004 0.000 2.494 252 N HA -0.136 4.604 4.740 0.000 0.000 0.182 252 N C 1.237 176.748 175.510 0.001 0.000 1.076 252 N CA 0.784 53.833 53.050 -0.001 0.000 0.908 252 N CB -0.412 38.075 38.487 0.001 0.000 0.967 252 N HN 0.173 nan 8.380 nan 0.000 0.449 253 K N 0.036 120.434 120.400 -0.003 0.000 2.442 253 K HA 0.031 4.351 4.320 0.000 0.000 0.198 253 K C 1.470 178.074 176.600 0.005 0.000 1.042 253 K CA 0.719 57.005 56.287 -0.001 0.000 0.958 253 K CB -0.129 32.366 32.500 -0.008 0.000 0.766 253 K HN 0.135 nan 8.250 nan 0.000 0.474 254 L N 0.634 121.859 121.223 0.004 0.000 2.209 254 L HA 0.073 4.413 4.340 0.000 0.000 0.207 254 L C 1.896 178.774 176.870 0.015 0.000 1.094 254 L CA 0.913 55.757 54.840 0.006 0.000 0.790 254 L CB -0.286 41.771 42.059 -0.002 0.000 0.932 254 L HN 0.151 nan 8.230 nan 0.000 0.447 255 V N -0.061 119.861 119.914 0.013 0.000 2.358 255 V HA -0.141 3.979 4.120 0.000 0.000 0.246 255 V C 2.715 178.829 176.094 0.033 0.000 1.047 255 V CA 1.507 63.819 62.300 0.020 0.000 1.035 255 V CB -1.251 30.580 31.823 0.013 0.000 0.658 255 V HN 0.538 nan 8.190 nan 0.000 0.452 256 G N 0.331 109.147 108.800 0.026 0.000 2.513 256 G HA2 -0.285 3.675 3.960 0.000 0.000 0.219 256 G HA3 -0.285 3.675 3.960 0.000 0.000 0.219 256 G C 1.494 176.422 174.900 0.048 0.000 1.160 256 G CA 1.408 46.525 45.100 0.029 0.000 0.767 256 G HN 0.456 nan 8.290 nan 0.000 0.571 257 I N 0.565 121.171 120.570 0.061 0.000 2.286 257 I HA -0.013 4.157 4.170 0.000 0.000 0.245 257 I C 2.753 178.988 176.117 0.198 0.000 1.104 257 I CA 0.575 61.940 61.300 0.109 0.000 1.397 257 I CB -0.325 37.733 38.000 0.097 0.000 1.072 257 I HN 0.111 nan 8.210 nan 0.000 0.417 258 L N -0.007 121.297 121.223 0.135 0.000 2.046 258 L HA -0.224 4.116 4.340 0.000 0.000 0.208 258 L C 2.658 179.659 176.870 0.218 0.000 1.077 258 L CA 1.396 56.324 54.840 0.147 0.000 0.747 258 L CB -0.866 41.218 42.059 0.042 0.000 0.896 258 L HN 0.250 nan 8.230 nan 0.000 0.432 259 A N -0.854 122.041 122.820 0.125 0.000 2.084 259 A HA -0.251 4.069 4.320 0.000 0.000 0.221 259 A C 2.225 179.859 177.584 0.082 0.000 1.161 259 A CA 1.801 53.891 52.037 0.089 0.000 0.653 259 A CB -1.173 17.856 19.000 0.048 0.000 0.802 259 A HN 0.610 nan 8.150 nan 0.000 0.457 260 C N -2.000 117.349 119.300 0.083 0.000 2.485 260 C HA 0.037 4.497 4.460 0.000 0.000 0.283 260 C C 1.730 176.562 174.990 -0.262 0.000 1.478 260 C CA 0.515 59.476 59.018 -0.095 0.000 1.741 260 C CB -2.047 25.585 27.740 -0.180 0.000 1.675 260 C HN 0.724 nan 8.230 nan 0.000 0.573 261 Y N -1.237 119.061 120.300 -0.005 0.000 2.483 261 Y HA 0.241 4.791 4.550 0.000 0.000 0.258 261 Y C 1.288 177.184 175.900 -0.006 0.000 1.083 261 Y CA -0.084 58.013 58.100 -0.005 0.000 1.283 261 Y CB -0.263 38.193 38.460 -0.007 0.000 1.178 261 Y HN -0.097 nan 8.280 nan 0.000 0.515 262 V N 3.402 123.397 119.914 0.134 0.000 2.393 262 V HA 0.132 4.252 4.120 0.000 0.000 0.257 262 V C 0.182 176.300 176.094 0.039 0.000 1.040 262 V CA 0.490 62.834 62.300 0.073 0.000 1.097 262 V CB -1.435 30.422 31.823 0.056 0.000 1.101 262 V HN 0.405 nan 8.190 nan 0.000 0.479 263 T N 1.495 116.070 114.554 0.034 0.000 2.923 263 T HA 0.431 4.781 4.350 0.000 0.000 0.311 263 T C 0.321 175.032 174.700 0.018 0.000 1.183 263 T CA -0.744 61.367 62.100 0.018 0.000 1.020 263 T CB 1.720 70.592 68.868 0.005 0.000 1.165 263 T HN 0.159 nan 8.240 nan 0.000 0.482 264 L N 2.186 123.419 121.223 0.017 0.000 2.129 264 L HA -0.063 4.277 4.340 0.000 0.000 0.212 264 L C 2.130 179.009 176.870 0.016 0.000 1.087 264 L CA 2.300 57.151 54.840 0.019 0.000 0.757 264 L CB -1.068 41.004 42.059 0.023 0.000 0.896 264 L HN 0.903 nan 8.230 nan 0.000 0.434 265 N N -0.252 118.456 118.700 0.012 0.000 2.039 265 N HA -0.276 4.464 4.740 0.000 0.000 0.193 265 N C 2.173 177.691 175.510 0.014 0.000 1.044 265 N CA 1.849 54.905 53.050 0.010 0.000 0.847 265 N CB -0.300 38.191 38.487 0.006 0.000 1.030 265 N HN 0.352 nan 8.380 nan 0.000 0.422 266 R N 0.009 120.521 120.500 0.020 0.000 2.117 266 R HA -0.114 4.226 4.340 0.000 0.000 0.243 266 R C 1.812 178.122 176.300 0.016 0.000 1.143 266 R CA 1.445 57.561 56.100 0.026 0.000 0.968 266 R CB -0.436 29.891 30.300 0.045 0.000 0.863 266 R HN 0.157 nan 8.270 nan 0.000 0.444 267 V N 1.589 121.510 119.914 0.012 0.000 2.287 267 V HA -0.293 3.827 4.120 0.000 0.000 0.248 267 V C 1.781 177.881 176.094 0.011 0.000 1.053 267 V CA 2.385 64.687 62.300 0.003 0.000 1.027 267 V CB -0.701 31.123 31.823 0.002 0.000 0.646 267 V HN 0.524 nan 8.190 nan 0.000 0.447 268 N N 0.269 118.978 118.700 0.014 0.000 2.084 268 N HA -0.188 4.552 4.740 0.000 0.000 0.190 268 N C 1.705 177.221 175.510 0.011 0.000 1.030 268 N CA 1.414 54.472 53.050 0.013 0.000 0.849 268 N CB -0.244 38.248 38.487 0.009 0.000 1.012 268 N HN 0.458 nan 8.380 nan 0.000 0.423 269 N N 0.714 119.421 118.700 0.010 0.000 2.094 269 N HA -0.129 4.611 4.740 0.000 0.000 0.191 269 N C 1.771 177.286 175.510 0.009 0.000 1.023 269 N CA 0.822 53.878 53.050 0.010 0.000 0.857 269 N CB -0.625 37.870 38.487 0.013 0.000 1.013 269 N HN 0.083 nan 8.380 nan 0.000 0.426 270 V N 1.801 121.720 119.914 0.008 0.000 2.261 270 V HA -0.159 3.961 4.120 0.000 0.000 0.246 270 V C 2.308 178.408 176.094 0.011 0.000 1.047 270 V CA 1.188 63.492 62.300 0.006 0.000 1.015 270 V CB -0.461 31.361 31.823 -0.001 0.000 0.642 270 V HN 0.240 nan 8.190 nan 0.000 0.446 271 I N 0.404 120.984 120.570 0.016 0.000 2.315 271 I HA -0.276 3.894 4.170 0.000 0.000 0.251 271 I C 2.493 178.618 176.117 0.014 0.000 1.125 271 I CA 1.587 62.902 61.300 0.025 0.000 1.392 271 I CB -0.401 37.617 38.000 0.030 0.000 1.065 271 I HN 0.310 nan 8.210 nan 0.000 0.424 272 S N 0.625 116.331 115.700 0.009 0.000 2.368 272 S HA -0.157 4.313 4.470 0.000 0.000 0.224 272 S C 1.769 176.373 174.600 0.006 0.000 1.029 272 S CA 1.136 59.340 58.200 0.005 0.000 0.988 272 S CB -0.184 63.018 63.200 0.004 0.000 0.838 272 S HN 0.439 nan 8.310 nan 0.000 0.462 273 K N 0.615 121.019 120.400 0.007 0.000 2.515 273 K HA 0.086 4.406 4.320 0.000 0.000 0.196 273 K C -0.112 176.493 176.600 0.008 0.000 1.038 273 K CA 0.582 56.873 56.287 0.006 0.000 0.967 273 K CB -0.148 32.355 32.500 0.005 0.000 0.780 273 K HN 0.384 nan 8.250 nan 0.000 0.483 274 I N 0.789 121.366 120.570 0.012 0.000 2.388 274 I HA 0.089 4.259 4.170 0.000 0.000 0.281 274 I C 1.463 177.588 176.117 0.013 0.000 1.046 274 I CA -0.558 60.752 61.300 0.016 0.000 1.187 274 I CB 1.446 39.462 38.000 0.026 0.000 1.351 274 I HN 0.083 nan 8.210 nan 0.000 0.472 275 G N 5.223 114.029 108.800 0.009 0.000 2.703 275 G HA2 -0.240 3.721 3.960 0.000 0.000 0.222 275 G HA3 -0.240 3.721 3.960 0.000 0.000 0.222 275 G C 0.613 175.515 174.900 0.003 0.000 1.183 275 G CA 0.923 46.026 45.100 0.005 0.000 0.775 275 G HN 0.616 nan 8.290 nan 0.000 0.615 276 E N -1.348 118.858 120.200 0.009 0.000 2.359 276 E HA 0.703 5.053 4.350 0.000 0.000 0.266 276 E C -1.327 175.283 176.600 0.017 0.000 0.920 276 E CA -0.831 55.572 56.400 0.005 0.000 0.788 276 E CB 1.842 31.544 29.700 0.005 0.000 1.279 276 E HN 0.105 nan 8.360 nan 0.000 0.438 277 I N 1.311 121.884 120.570 0.006 0.000 2.644 277 I HA 0.398 4.568 4.170 0.000 0.000 0.291 277 I C -0.034 176.083 176.117 -0.000 0.000 1.180 277 I CA -0.733 60.583 61.300 0.026 0.000 1.040 277 I CB 2.162 40.168 38.000 0.010 0.000 1.255 277 I HN 0.584 nan 8.210 nan 0.000 0.422 278 G N 4.551 113.388 108.800 0.061 0.000 2.509 278 G HA2 0.517 4.477 3.960 0.000 0.000 0.328 278 G HA3 0.517 4.477 3.960 0.000 0.000 0.328 278 G C -2.024 172.939 174.900 0.105 0.000 1.194 278 G CA -1.296 43.836 45.100 0.053 0.000 0.967 278 G HN 0.420 nan 8.290 nan 0.000 0.488 279 P HA 0.024 nan 4.420 nan 0.000 0.242 279 P C 0.204 177.742 177.300 0.396 0.000 1.198 279 P CA 0.845 64.044 63.100 0.166 0.000 0.756 279 P CB 0.160 31.910 31.700 0.083 0.000 0.911 280 K N -0.123 120.488 120.400 0.351 0.000 2.826 280 K HA 0.165 4.485 4.320 0.000 0.000 0.206 280 K C -0.324 176.446 176.600 0.284 0.000 1.116 280 K CA -0.155 56.307 56.287 0.292 0.000 1.045 280 K CB 0.653 33.248 32.500 0.158 0.000 0.758 280 K HN -0.135 nan 8.250 nan 0.000 0.465 281 D N -0.139 120.541 120.400 0.467 0.000 2.469 281 D HA 0.048 4.688 4.640 0.000 0.000 0.215 281 D C 0.903 177.268 176.300 0.108 0.000 1.154 281 D CA -0.334 53.854 54.000 0.313 0.000 0.832 281 D CB 0.075 41.085 40.800 0.350 0.000 1.008 281 D HN 0.070 nan 8.370 nan 0.000 0.506 282 F N 2.253 121.941 119.950 -0.437 0.000 2.045 282 F HA -0.280 4.247 4.527 0.000 0.000 0.297 282 F C 2.313 177.808 175.800 -0.509 0.000 1.114 282 F CA 2.384 59.678 58.000 -1.177 0.000 1.207 282 F CB -0.336 37.968 39.000 -1.159 0.000 0.964 282 F HN 0.112 nan 8.300 nan 0.000 0.486 283 G N -0.516 108.291 108.800 0.011 0.000 2.440 283 G HA2 -0.352 3.608 3.960 0.000 0.000 0.218 283 G HA3 -0.352 3.608 3.960 0.000 0.000 0.218 283 G C 1.687 176.551 174.900 -0.059 0.000 1.154 283 G CA 0.996 46.101 45.100 0.009 0.000 0.767 283 G HN 0.411 nan 8.290 nan 0.000 0.552 284 K N 0.028 120.407 120.400 -0.034 0.000 2.044 284 K HA -0.105 4.215 4.320 0.000 0.000 0.210 284 K C 2.584 179.156 176.600 -0.047 0.000 1.049 284 K CA 1.619 57.897 56.287 -0.015 0.000 0.927 284 K CB -0.257 32.261 32.500 0.031 0.000 0.713 284 K HN 0.242 nan 8.250 nan 0.000 0.443 285 V N 2.333 122.193 119.914 -0.091 0.000 2.229 285 V HA -0.328 3.792 4.120 0.000 0.000 0.243 285 V C 2.472 178.469 176.094 -0.161 0.000 1.042 285 V CA 2.208 64.446 62.300 -0.104 0.000 1.000 285 V CB -0.743 31.020 31.823 -0.100 0.000 0.637 285 V HN 0.541 nan 8.190 nan 0.000 0.446 286 M N 1.377 120.797 119.600 -0.299 0.000 2.082 286 M HA -0.055 4.425 4.480 0.000 0.000 0.258 286 M C 2.137 178.368 176.300 -0.114 0.000 1.069 286 M CA 2.678 57.836 55.300 -0.237 0.000 1.102 286 M CB -1.555 30.859 32.600 -0.309 0.000 1.336 286 M HN 0.223 nan 8.290 nan 0.000 0.404 287 G N 0.847 109.595 108.800 -0.087 0.000 2.450 287 G HA2 -0.146 3.814 3.960 0.000 0.000 0.220 287 G HA3 -0.146 3.814 3.960 0.000 0.000 0.220 287 G C 1.587 176.462 174.900 -0.042 0.000 1.130 287 G CA 0.943 46.014 45.100 -0.047 0.000 0.760 287 G HN 0.485 nan 8.290 nan 0.000 0.557 288 L N 0.211 121.406 121.223 -0.046 0.000 2.240 288 L HA 0.015 4.355 4.340 0.000 0.000 0.211 288 L C 2.965 179.815 176.870 -0.033 0.000 1.106 288 L CA 1.236 56.057 54.840 -0.032 0.000 0.793 288 L CB -0.063 41.981 42.059 -0.024 0.000 0.927 288 L HN 0.191 nan 8.230 nan 0.000 0.446 289 T N -1.234 113.293 114.554 -0.045 0.000 2.809 289 T HA -0.123 4.227 4.350 0.000 0.000 0.260 289 T C 1.906 176.588 174.700 -0.030 0.000 1.039 289 T CA 1.272 63.351 62.100 -0.035 0.000 1.141 289 T CB -0.130 68.709 68.868 -0.047 0.000 0.869 289 T HN 0.095 nan 8.240 nan 0.000 0.437 290 V N 2.958 122.850 119.914 -0.036 0.000 2.380 290 V HA -0.291 3.829 4.120 0.000 0.000 0.251 290 V C 2.750 178.822 176.094 -0.037 0.000 1.063 290 V CA 2.190 64.470 62.300 -0.032 0.000 1.055 290 V CB -0.989 30.816 31.823 -0.030 0.000 0.657 290 V HN 0.678 nan 8.190 nan 0.000 0.455 291 Q N -0.122 119.657 119.800 -0.035 0.000 2.137 291 Q HA -0.206 4.134 4.340 0.000 0.000 0.198 291 Q C 1.918 177.894 176.000 -0.041 0.000 0.960 291 Q CA 1.700 57.481 55.803 -0.037 0.000 0.847 291 Q CB -0.511 28.210 28.738 -0.029 0.000 0.915 291 Q HN 0.544 nan 8.270 nan 0.000 0.448 292 D N 1.663 122.043 120.400 -0.033 0.000 2.104 292 D HA -0.148 4.492 4.640 0.000 0.000 0.194 292 D C 1.904 178.175 176.300 -0.049 0.000 0.994 292 D CA 1.275 55.257 54.000 -0.030 0.000 0.830 292 D CB -0.189 40.603 40.800 -0.014 0.000 0.959 292 D HN 0.402 nan 8.370 nan 0.000 0.452 293 I N 0.095 120.634 120.570 -0.053 0.000 2.454 293 I HA -0.220 3.950 4.170 0.000 0.000 0.254 293 I C 2.173 178.185 176.117 -0.175 0.000 1.156 293 I CA 0.273 61.512 61.300 -0.101 0.000 1.433 293 I CB -0.072 37.893 38.000 -0.059 0.000 1.082 293 I HN 0.169 nan 8.210 nan 0.000 0.432 294 L N 0.451 121.605 121.223 -0.115 0.000 2.131 294 L HA -0.094 4.246 4.340 0.000 0.000 0.206 294 L C 2.401 179.208 176.870 -0.105 0.000 1.087 294 L CA 1.698 56.471 54.840 -0.112 0.000 0.767 294 L CB -0.917 41.098 42.059 -0.073 0.000 0.917 294 L HN 0.315 nan 8.230 nan 0.000 0.441 295 E N -0.435 119.716 120.200 -0.082 0.000 2.153 295 E HA -0.256 4.094 4.350 0.000 0.000 0.194 295 E C 1.853 178.408 176.600 -0.075 0.000 0.988 295 E CA 1.194 57.556 56.400 -0.063 0.000 0.811 295 E CB 0.163 29.839 29.700 -0.041 0.000 0.746 295 E HN 0.494 nan 8.360 nan 0.000 0.466 296 E N 0.034 120.169 120.200 -0.108 0.000 2.102 296 E HA -0.097 4.253 4.350 0.000 0.000 0.190 296 E C 2.120 178.595 176.600 -0.209 0.000 0.971 296 E CA 0.963 57.295 56.400 -0.114 0.000 0.821 296 E CB 0.135 29.793 29.700 -0.070 0.000 0.777 296 E HN 0.028 nan 8.360 nan 0.000 0.460 297 T N -0.230 114.100 114.554 -0.374 0.000 2.788 297 T HA -0.157 4.193 4.350 0.000 0.000 0.268 297 T C 1.965 176.551 174.700 -0.190 0.000 1.044 297 T CA 2.043 63.888 62.100 -0.425 0.000 1.139 297 T CB -0.286 68.312 68.868 -0.451 0.000 0.867 297 T HN 0.320 nan 8.240 nan 0.000 0.454 298 S N 0.259 115.877 115.700 -0.137 0.000 2.395 298 S HA 0.066 4.536 4.470 0.000 0.000 0.225 298 S C 1.979 176.545 174.600 -0.056 0.000 1.027 298 S CA 0.367 58.519 58.200 -0.080 0.000 0.965 298 S CB -0.452 62.708 63.200 -0.066 0.000 0.812 298 S HN 0.473 nan 8.310 nan 0.000 0.482 299 R N 1.369 121.835 120.500 -0.056 0.000 2.526 299 R HA 0.183 4.523 4.340 0.000 0.000 0.223 299 R C 0.530 176.821 176.300 -0.015 0.000 1.250 299 R CA 0.459 56.541 56.100 -0.030 0.000 1.227 299 R CB -0.174 30.111 30.300 -0.025 0.000 1.109 299 R HN 0.572 nan 8.270 nan 0.000 0.499 300 E N -2.427 117.762 120.200 -0.018 0.000 2.703 300 E HA 0.134 4.484 4.350 0.000 0.000 0.214 300 E C 0.456 177.058 176.600 0.005 0.000 0.944 300 E CA 0.388 56.792 56.400 0.007 0.000 1.299 300 E CB 1.599 31.320 29.700 0.036 0.000 1.189 300 E HN 0.396 nan 8.360 nan 0.000 0.597 301 G N 1.508 110.302 108.800 -0.011 0.000 2.218 301 G HA2 -0.230 3.730 3.960 0.000 0.000 0.216 301 G HA3 -0.230 3.730 3.960 0.000 0.000 0.216 301 G C 0.297 175.188 174.900 -0.014 0.000 0.994 301 G CA -0.159 44.936 45.100 -0.008 0.000 0.637 301 G HN 0.116 nan 8.290 nan 0.000 0.505 302 I N 3.055 123.610 120.570 -0.025 0.000 2.212 302 I HA 0.353 4.523 4.170 0.000 0.000 0.285 302 I C 1.130 177.219 176.117 -0.048 0.000 1.116 302 I CA 0.228 61.509 61.300 -0.032 0.000 1.644 302 I CB 0.403 38.379 38.000 -0.040 0.000 1.485 302 I HN 0.131 nan 8.210 nan 0.000 0.728 303 T N 2.271 116.804 114.554 -0.035 0.000 2.918 303 T HA 0.150 4.500 4.350 0.000 0.000 0.302 303 T C 0.847 175.527 174.700 -0.033 0.000 1.045 303 T CA -0.262 61.817 62.100 -0.036 0.000 1.114 303 T CB 0.622 69.474 68.868 -0.027 0.000 0.965 303 T HN 0.401 nan 8.240 nan 0.000 0.540 304 L N 4.369 125.572 121.223 -0.035 0.000 2.567 304 L HA 0.244 4.584 4.340 0.000 0.000 0.225 304 L C 2.068 178.926 176.870 -0.021 0.000 1.119 304 L CA 0.938 55.761 54.840 -0.029 0.000 0.871 304 L CB -0.281 41.759 42.059 -0.033 0.000 1.036 304 L HN 0.909 nan 8.230 nan 0.000 0.459 305 T N -2.222 112.319 114.554 -0.020 0.000 3.792 305 T HA 0.141 4.491 4.350 0.000 0.000 0.233 305 T C 0.533 175.225 174.700 -0.014 0.000 0.860 305 T CA -0.155 61.936 62.100 -0.016 0.000 0.915 305 T CB -0.605 68.254 68.868 -0.015 0.000 1.216 305 T HN 0.366 nan 8.240 nan 0.000 0.664 306 Q N 0.025 119.816 119.800 -0.014 0.000 2.239 306 Q HA 0.689 5.029 4.340 0.000 0.000 0.193 306 Q C 1.545 177.538 176.000 -0.010 0.000 1.004 306 Q CA -0.733 55.062 55.803 -0.012 0.000 1.040 306 Q CB 0.657 29.387 28.738 -0.013 0.000 1.149 306 Q HN 0.398 nan 8.270 nan 0.000 0.535 307 A N 0.423 123.237 122.820 -0.010 0.000 2.248 307 A HA -0.058 4.262 4.320 0.000 0.000 0.210 307 A C -0.277 177.303 177.584 -0.006 0.000 1.174 307 A CA 0.704 52.735 52.037 -0.009 0.000 0.750 307 A CB -0.264 18.730 19.000 -0.011 0.000 0.780 307 A HN 0.463 nan 8.150 nan 0.000 0.478 308 D N 1.061 121.457 120.400 -0.007 0.000 2.232 308 D HA 0.206 4.846 4.640 0.000 0.000 0.242 308 D C -0.528 175.770 176.300 -0.004 0.000 1.093 308 D CA -0.414 53.584 54.000 -0.005 0.000 0.845 308 D CB 0.730 41.525 40.800 -0.007 0.000 1.124 308 D HN 0.496 nan 8.370 nan 0.000 0.467 309 N N 1.281 119.981 118.700 -0.000 0.000 2.347 309 N HA -0.012 4.728 4.740 0.000 0.000 0.278 309 N C -2.331 173.176 175.510 -0.005 0.000 1.367 309 N CA -0.713 52.337 53.050 0.000 0.000 0.898 309 N CB 0.130 38.618 38.487 0.003 0.000 1.203 309 N HN 0.039 nan 8.380 nan 0.000 0.491 310 P HA -0.053 nan 4.420 nan 0.000 0.301 310 P C -0.203 177.090 177.300 -0.011 0.000 1.560 310 P CA 0.406 63.500 63.100 -0.011 0.000 0.784 310 P CB -0.148 31.546 31.700 -0.011 0.000 1.715 311 S N -1.696 113.997 115.700 -0.010 0.000 3.526 311 S HA 0.042 4.512 4.470 0.000 0.000 0.222 311 S C 1.391 175.983 174.600 -0.014 0.000 1.001 311 S CA -0.197 57.995 58.200 -0.012 0.000 0.831 311 S CB -1.042 62.151 63.200 -0.011 0.000 0.941 311 S HN 0.104 nan 8.310 nan 0.000 0.585 312 L N 1.717 122.931 121.223 -0.015 0.000 2.129 312 L HA 0.070 4.411 4.340 0.000 0.000 0.212 312 L C 1.862 178.725 176.870 -0.012 0.000 1.087 312 L CA 1.449 56.279 54.840 -0.016 0.000 0.757 312 L CB -0.893 41.155 42.059 -0.018 0.000 0.896 312 L HN 0.370 nan 8.230 nan 0.000 0.434 313 I N -0.482 120.082 120.570 -0.011 0.000 2.162 313 I HA -0.244 3.926 4.170 0.000 0.000 0.238 313 I C 2.405 178.516 176.117 -0.010 0.000 1.076 313 I CA 1.429 62.723 61.300 -0.009 0.000 1.353 313 I CB -0.671 37.323 38.000 -0.010 0.000 1.063 313 I HN 0.145 nan 8.210 nan 0.000 0.408 314 K N 0.263 120.655 120.400 -0.013 0.000 2.063 314 K HA -0.267 4.053 4.320 0.000 0.000 0.208 314 K C 2.159 178.752 176.600 -0.012 0.000 1.048 314 K CA 1.519 57.797 56.287 -0.015 0.000 0.928 314 K CB -0.221 32.269 32.500 -0.017 0.000 0.713 314 K HN 0.042 nan 8.250 nan 0.000 0.442 315 K N 1.617 122.010 120.400 -0.011 0.000 2.057 315 K HA -0.139 4.181 4.320 0.000 0.000 0.207 315 K C 1.859 178.456 176.600 -0.006 0.000 1.049 315 K CA 1.539 57.820 56.287 -0.010 0.000 0.931 315 K CB -0.079 32.413 32.500 -0.014 0.000 0.714 315 K HN 0.000 nan 8.250 nan 0.000 0.440 316 E N 0.380 120.577 120.200 -0.006 0.000 2.150 316 E HA -0.133 4.217 4.350 0.000 0.000 0.193 316 E C 1.782 178.384 176.600 0.004 0.000 0.985 316 E CA 0.661 57.060 56.400 -0.001 0.000 0.814 316 E CB -0.215 29.484 29.700 -0.002 0.000 0.752 316 E HN 0.283 nan 8.360 nan 0.000 0.466 317 L N 0.712 121.936 121.223 0.001 0.000 2.109 317 L HA -0.097 4.243 4.340 0.000 0.000 0.207 317 L C 2.222 179.095 176.870 0.005 0.000 1.086 317 L CA 1.058 55.901 54.840 0.005 0.000 0.760 317 L CB -0.622 41.434 42.059 -0.004 0.000 0.910 317 L HN -0.045 nan 8.230 nan 0.000 0.437 318 V N 0.361 120.276 119.914 0.001 0.000 2.358 318 V HA -0.240 3.880 4.120 0.000 0.000 0.246 318 V C 2.702 178.804 176.094 0.015 0.000 1.047 318 V CA 1.519 63.820 62.300 0.003 0.000 1.035 318 V CB -0.629 31.194 31.823 0.000 0.000 0.658 318 V HN 0.399 nan 8.190 nan 0.000 0.452 319 K N -0.351 120.057 120.400 0.013 0.000 2.211 319 K HA -0.134 4.186 4.320 0.000 0.000 0.204 319 K C 2.044 178.659 176.600 0.026 0.000 1.047 319 K CA 1.599 57.897 56.287 0.018 0.000 0.935 319 K CB -0.214 32.291 32.500 0.009 0.000 0.728 319 K HN 0.437 nan 8.250 nan 0.000 0.452 320 M N -0.103 119.510 119.600 0.022 0.000 2.123 320 M HA -0.139 4.341 4.480 0.000 0.000 0.263 320 M C 2.201 178.518 176.300 0.028 0.000 1.069 320 M CA 1.073 56.388 55.300 0.026 0.000 1.133 320 M CB -0.248 32.367 32.600 0.026 0.000 1.356 320 M HN -0.149 nan 8.290 nan 0.000 0.415 321 V N 0.555 120.480 119.914 0.019 0.000 2.407 321 V HA -0.267 3.853 4.120 0.000 0.000 0.248 321 V C 2.196 178.296 176.094 0.010 0.000 1.055 321 V CA 1.700 64.001 62.300 0.002 0.000 1.049 321 V CB -0.973 30.836 31.823 -0.024 0.000 0.662 321 V HN 0.525 nan 8.190 nan 0.000 0.455 322 Q N -0.215 119.618 119.800 0.055 0.000 2.016 322 Q HA -0.213 4.127 4.340 0.000 0.000 0.200 322 Q C 2.082 178.171 176.000 0.148 0.000 0.978 322 Q CA 1.714 57.612 55.803 0.159 0.000 0.833 322 Q CB -0.302 28.533 28.738 0.161 0.000 0.895 322 Q HN 0.551 nan 8.270 nan 0.000 0.427 323 D N -0.172 120.280 120.400 0.085 0.000 2.315 323 D HA -0.117 4.523 4.640 0.000 0.000 0.211 323 D C 1.556 177.900 176.300 0.073 0.000 0.977 323 D CA 0.762 54.804 54.000 0.070 0.000 0.894 323 D CB 0.143 40.969 40.800 0.044 0.000 0.910 323 D HN 0.077 nan 8.370 nan 0.000 0.490 324 V N -0.105 119.849 119.914 0.068 0.000 2.949 324 V HA 0.046 4.166 4.120 0.000 0.000 0.245 324 V C 2.283 178.421 176.094 0.074 0.000 1.086 324 V CA 0.271 62.605 62.300 0.058 0.000 1.097 324 V CB 0.223 32.066 31.823 0.034 0.000 0.762 324 V HN 0.168 nan 8.190 nan 0.000 0.470 325 L N -0.328 120.938 121.223 0.071 0.000 2.095 325 L HA -0.061 4.279 4.340 0.000 0.000 0.204 325 L C 2.848 179.879 176.870 0.269 0.000 1.080 325 L CA 1.313 56.191 54.840 0.064 0.000 0.759 325 L CB -0.202 41.688 42.059 -0.281 0.000 0.914 325 L HN 0.252 nan 8.230 nan 0.000 0.439 326 R N 0.121 120.831 120.500 0.349 0.000 2.097 326 R HA -0.212 4.128 4.340 0.000 0.000 0.236 326 R C -0.292 176.161 176.300 0.254 0.000 1.135 326 R CA 1.986 58.298 56.100 0.352 0.000 0.934 326 R CB -1.843 28.574 30.300 0.194 0.000 0.846 326 R HN 0.309 nan 8.270 nan 0.000 0.431 327 P HA -0.219 nan 4.420 nan 0.000 0.219 327 P C 0.136 177.510 177.300 0.123 0.000 1.149 327 P CA 2.072 65.242 63.100 0.118 0.000 0.835 327 P CB 0.120 31.872 31.700 0.087 0.000 0.778 328 A N -3.610 119.308 122.820 0.162 0.000 2.569 328 A HA 0.115 4.435 4.320 0.000 0.000 0.284 328 A C 1.144 178.837 177.584 0.182 0.000 0.948 328 A CA -0.652 51.464 52.037 0.131 0.000 1.007 328 A CB -1.247 17.801 19.000 0.080 0.000 1.232 328 A HN 0.246 nan 8.150 nan 0.000 0.530 329 W N 0.834 122.190 121.300 0.093 0.000 2.425 329 W HA -0.139 4.521 4.660 0.000 0.000 0.277 329 W C 0.937 177.510 176.519 0.091 0.000 1.231 329 W CA 1.633 59.048 57.345 0.116 0.000 1.248 329 W CB 0.008 29.646 29.460 0.297 0.000 1.117 329 W HN 0.406 nan 8.180 nan 0.000 0.568 330 I N 0.820 121.414 120.570 0.040 0.000 2.090 330 I HA -0.318 3.852 4.170 0.000 0.000 0.236 330 I C 2.384 178.411 176.117 -0.149 0.000 1.064 330 I CA 1.934 63.186 61.300 -0.079 0.000 1.324 330 I CB -1.271 36.743 38.000 0.023 0.000 1.044 330 I HN -0.108 nan 8.210 nan 0.000 0.399 331 E N 1.104 121.261 120.200 -0.071 0.000 2.396 331 E HA -0.179 4.171 4.350 0.000 0.000 0.200 331 E C 2.050 178.580 176.600 -0.116 0.000 1.023 331 E CA 0.745 57.102 56.400 -0.071 0.000 0.857 331 E CB 0.031 29.717 29.700 -0.024 0.000 0.775 331 E HN 0.511 nan 8.360 nan 0.000 0.525 332 L N -0.618 120.489 121.223 -0.193 0.000 2.554 332 L HA 0.030 4.370 4.340 0.000 0.000 0.225 332 L C 1.530 178.185 176.870 -0.358 0.000 1.104 332 L CA -0.100 54.598 54.840 -0.236 0.000 0.866 332 L CB 0.728 42.669 42.059 -0.197 0.000 1.047 332 L HN 0.058 nan 8.230 nan 0.000 0.468 333 V N -2.648 116.994 119.914 -0.453 0.000 3.048 333 V HA 0.152 4.272 4.120 0.000 0.000 0.241 333 V C 1.031 176.989 176.094 -0.227 0.000 1.129 333 V CA 0.294 62.346 62.300 -0.413 0.000 1.128 333 V CB 0.872 32.348 31.823 -0.578 0.000 0.849 333 V HN 0.145 nan 8.190 nan 0.000 0.475 334 S N 0.000 115.587 115.700 -0.188 0.000 2.498 334 S HA 0.000 4.470 4.470 0.000 0.000 0.327 334 S CA 0.000 58.132 58.200 -0.113 0.000 1.107 334 S CB 0.000 63.146 63.200 -0.090 0.000 0.593 334 S HN 0.000 nan 8.310 nan 0.000 0.517