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 3grv_1_A DATA FIRST_RESID 10 DATA SEQUENCE QCFLIDKNFV NKAVESANLT KDDVVLEIGL GKGILTEELA KNAKKVYVIE DATA SEQUENCE IDKSLEPYAN KLKELYNNIE IIWGDALKVD LNKLDFNKVV ANLPYQISSP DATA SEQUENCE ITFKLIKRGF DLAVLMYQYE FAKRMVAAAG TKDYGRLSVA VQSRADVEIV DATA SEQUENCE AKVPPSAFYP KPKVYSAIVK IKPNKGKYHI ENENFFDDFL RAIFQHRNKS DATA SEQUENCE VRKALIDSSK ELNYNKDEMK KILEDFLNTN SEIKNLINEK VFKLSVKDIV DATA SEQUENCE NLSNEFYRFL QN 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 10 Q HA 0.000 nan 4.340 nan 0.000 0.214 10 Q C 0.000 175.604 176.000 -0.661 0.000 1.003 10 Q CA 0.000 55.526 55.803 -0.462 0.000 1.022 10 Q CB 0.000 28.454 28.738 -0.473 0.000 1.108 11 C N 3.170 122.151 119.300 -0.532 0.000 2.347 11 C HA 0.910 5.367 4.460 -0.005 0.000 0.353 11 C C -0.272 174.468 174.990 -0.416 0.000 1.273 11 C CA -0.350 58.428 59.018 -0.401 0.000 1.861 11 C CB -1.067 26.495 27.740 -0.296 0.000 2.420 11 C HN 0.729 nan 8.230 nan 0.000 0.542 12 F N 4.500 124.526 119.950 0.128 0.000 2.436 12 F HA 0.457 4.982 4.527 -0.004 0.000 0.340 12 F C 0.160 176.099 175.800 0.231 0.000 1.113 12 F CA -0.996 57.085 58.000 0.134 0.000 1.022 12 F CB 0.852 39.903 39.000 0.086 0.000 1.128 12 F HN 0.294 nan 8.300 nan 0.000 0.466 13 L N 5.994 127.424 121.223 0.345 0.000 2.385 13 L HA 0.296 4.633 4.340 -0.005 0.000 0.281 13 L C 0.521 177.425 176.870 0.057 0.000 1.106 13 L CA 0.358 55.264 54.840 0.109 0.000 0.856 13 L CB -0.118 41.965 42.059 0.041 0.000 1.186 13 L HN 0.702 nan 8.230 nan 0.000 0.453 14 I N -0.199 120.376 120.570 0.009 0.000 4.139 14 I HA 0.374 4.541 4.170 -0.005 0.000 0.335 14 I C 0.124 176.237 176.117 -0.006 0.000 1.327 14 I CA -0.135 61.179 61.300 0.022 0.000 1.112 14 I CB 0.209 38.247 38.000 0.064 0.000 1.058 14 I HN 0.413 nan 8.210 nan 0.000 0.396 15 D N 2.492 122.877 120.400 -0.025 0.000 2.396 15 D HA 0.104 4.741 4.640 -0.005 0.000 0.225 15 D C 1.039 177.361 176.300 0.036 0.000 1.121 15 D CA -0.074 53.946 54.000 0.033 0.000 0.853 15 D CB 1.160 42.046 40.800 0.144 0.000 1.043 15 D HN -0.039 nan 8.370 nan 0.000 0.500 16 K N 3.260 123.660 120.400 0.000 0.000 2.211 16 K HA -0.103 4.214 4.320 -0.005 0.000 0.204 16 K C 1.100 177.675 176.600 -0.042 0.000 1.047 16 K CA 0.617 56.895 56.287 -0.015 0.000 0.935 16 K CB 0.141 32.628 32.500 -0.021 0.000 0.728 16 K HN 0.512 nan 8.250 nan 0.000 0.452 17 N N -0.069 118.576 118.700 -0.091 0.000 2.223 17 N HA -0.147 4.590 4.740 -0.005 0.000 0.185 17 N C 1.776 177.101 175.510 -0.308 0.000 1.016 17 N CA 1.119 54.036 53.050 -0.223 0.000 0.863 17 N CB -0.250 38.041 38.487 -0.326 0.000 0.983 17 N HN 0.151 nan 8.380 nan 0.000 0.429 18 F N 0.914 120.818 119.950 -0.077 0.000 2.234 18 F HA 0.005 4.530 4.527 -0.003 0.000 0.296 18 F C 2.409 178.172 175.800 -0.062 0.000 1.089 18 F CA 0.184 58.136 58.000 -0.079 0.000 1.343 18 F CB -0.709 38.208 39.000 -0.139 0.000 1.040 18 F HN -0.235 nan 8.300 nan 0.000 0.498 19 V N 0.704 120.670 119.914 0.087 0.000 2.231 19 V HA -0.379 3.739 4.120 -0.005 0.000 0.250 19 V C 2.222 178.320 176.094 0.008 0.000 1.058 19 V CA 2.238 64.557 62.300 0.031 0.000 1.022 19 V CB -0.739 31.088 31.823 0.005 0.000 0.640 19 V HN 0.327 nan 8.190 nan 0.000 0.445 20 N N 0.088 118.776 118.700 -0.020 0.000 2.036 20 N HA -0.221 4.516 4.740 -0.005 0.000 0.195 20 N C 1.843 177.339 175.510 -0.024 0.000 1.037 20 N CA 1.793 54.823 53.050 -0.033 0.000 0.855 20 N CB -0.457 37.995 38.487 -0.057 0.000 1.033 20 N HN 0.495 nan 8.380 nan 0.000 0.423 21 K N 0.547 120.927 120.400 -0.033 0.000 2.074 21 K HA -0.065 4.252 4.320 -0.005 0.000 0.209 21 K C 1.953 178.576 176.600 0.039 0.000 1.048 21 K CA 1.443 57.728 56.287 -0.003 0.000 0.926 21 K CB -0.159 32.339 32.500 -0.002 0.000 0.713 21 K HN 0.186 nan 8.250 nan 0.000 0.444 22 A N 0.124 122.977 122.820 0.056 0.000 1.873 22 A HA -0.113 4.204 4.320 -0.005 0.000 0.215 22 A C 2.243 179.843 177.584 0.027 0.000 1.186 22 A CA 1.617 53.685 52.037 0.052 0.000 0.616 22 A CB -0.616 18.415 19.000 0.051 0.000 0.823 22 A HN 0.145 nan 8.150 nan 0.000 0.442 23 V N 0.254 120.174 119.914 0.011 0.000 2.358 23 V HA -0.212 3.905 4.120 -0.005 0.000 0.246 23 V C 2.667 178.765 176.094 0.006 0.000 1.047 23 V CA 2.131 64.431 62.300 -0.000 0.000 1.035 23 V CB -0.648 31.167 31.823 -0.014 0.000 0.658 23 V HN 0.649 nan 8.190 nan 0.000 0.452 24 E N 0.164 120.368 120.200 0.006 0.000 2.085 24 E HA -0.232 4.116 4.350 -0.005 0.000 0.194 24 E C 2.472 179.084 176.600 0.021 0.000 0.994 24 E CA 1.709 58.114 56.400 0.009 0.000 0.801 24 E CB -0.232 29.469 29.700 0.002 0.000 0.743 24 E HN 0.513 nan 8.360 nan 0.000 0.453 25 S N -0.427 115.291 115.700 0.030 0.000 2.423 25 S HA -0.050 4.417 4.470 -0.005 0.000 0.231 25 S C 1.874 176.501 174.600 0.046 0.000 1.014 25 S CA 1.083 59.309 58.200 0.043 0.000 0.965 25 S CB -0.161 63.073 63.200 0.057 0.000 0.785 25 S HN 0.381 nan 8.310 nan 0.000 0.495 26 A N 1.245 124.087 122.820 0.037 0.000 2.168 26 A HA 0.124 4.441 4.320 -0.005 0.000 0.215 26 A C 0.983 178.592 177.584 0.041 0.000 1.152 26 A CA 0.876 52.937 52.037 0.040 0.000 0.716 26 A CB -0.673 18.341 19.000 0.023 0.000 0.794 26 A HN 0.653 nan 8.150 nan 0.000 0.465 27 N N -0.815 117.905 118.700 0.033 0.000 2.714 27 N HA -0.138 4.599 4.740 -0.005 0.000 0.253 27 N C -0.587 174.940 175.510 0.029 0.000 1.024 27 N CA 0.544 53.613 53.050 0.031 0.000 0.726 27 N CB -1.886 36.623 38.487 0.037 0.000 0.908 27 N HN 0.508 nan 8.380 nan 0.000 0.542 28 L N 0.165 121.401 121.223 0.021 0.000 2.397 28 L HA 0.376 4.713 4.340 -0.005 0.000 0.271 28 L C 1.327 178.206 176.870 0.015 0.000 1.148 28 L CA 0.150 55.001 54.840 0.018 0.000 0.825 28 L CB 1.023 43.086 42.059 0.006 0.000 1.117 28 L HN 0.462 nan 8.230 nan 0.000 0.456 29 T N -1.837 112.728 114.554 0.018 0.000 2.887 29 T HA 0.330 4.678 4.350 -0.005 0.000 0.292 29 T C 0.497 175.205 174.700 0.013 0.000 1.087 29 T CA -1.026 61.083 62.100 0.015 0.000 1.009 29 T CB 1.759 70.638 68.868 0.018 0.000 1.203 29 T HN 0.329 nan 8.240 nan 0.000 0.518 30 K N 0.425 120.832 120.400 0.011 0.000 2.574 30 K HA 0.003 4.321 4.320 -0.005 0.000 0.193 30 K C 0.277 176.885 176.600 0.014 0.000 1.035 30 K CA 0.541 56.834 56.287 0.010 0.000 0.982 30 K CB -0.210 32.296 32.500 0.010 0.000 0.795 30 K HN 0.537 nan 8.250 nan 0.000 0.491 31 D N 0.472 120.884 120.400 0.019 0.000 2.360 31 D HA -0.002 4.635 4.640 -0.005 0.000 0.210 31 D C -0.138 176.182 176.300 0.033 0.000 1.047 31 D CA 0.274 54.288 54.000 0.023 0.000 0.854 31 D CB 0.366 41.179 40.800 0.023 0.000 0.936 31 D HN 0.053 nan 8.370 nan 0.000 0.514 32 D N 0.398 120.819 120.400 0.036 0.000 2.302 32 D HA 0.182 4.819 4.640 -0.005 0.000 0.248 32 D C -0.035 176.299 176.300 0.058 0.000 1.094 32 D CA -0.130 53.901 54.000 0.053 0.000 0.897 32 D CB 2.296 43.127 40.800 0.051 0.000 1.200 32 D HN -0.239 nan 8.370 nan 0.000 0.429 33 V N 2.642 122.616 119.914 0.100 0.000 2.409 33 V HA 0.287 4.404 4.120 -0.005 0.000 0.291 33 V C 0.044 176.252 176.094 0.190 0.000 1.020 33 V CA -0.767 61.608 62.300 0.126 0.000 0.848 33 V CB 1.891 33.818 31.823 0.174 0.000 0.990 33 V HN 0.237 nan 8.190 nan 0.000 0.430 34 V N 6.038 126.018 119.914 0.109 0.000 2.435 34 V HA 0.463 4.580 4.120 -0.005 0.000 0.290 34 V C -0.284 175.821 176.094 0.017 0.000 1.030 34 V CA -0.674 61.665 62.300 0.065 0.000 0.881 34 V CB 1.749 33.568 31.823 -0.008 0.000 0.983 34 V HN 0.683 nan 8.190 nan 0.000 0.445 35 L N 4.516 125.646 121.223 -0.155 0.000 2.275 35 L HA 0.568 4.905 4.340 -0.005 0.000 0.288 35 L C -0.100 176.606 176.870 -0.274 0.000 1.046 35 L CA 0.426 55.054 54.840 -0.354 0.000 0.805 35 L CB 1.117 42.543 42.059 -1.055 0.000 1.193 35 L HN 0.826 nan 8.230 nan 0.000 0.426 36 E N 5.113 125.196 120.200 -0.195 0.000 2.199 36 E HA 0.389 4.737 4.350 -0.005 0.000 0.269 36 E C -1.372 175.125 176.600 -0.173 0.000 0.899 36 E CA -0.847 55.452 56.400 -0.168 0.000 0.772 36 E CB 1.312 30.939 29.700 -0.123 0.000 1.155 36 E HN 0.543 nan 8.360 nan 0.000 0.408 37 I N 3.431 123.900 120.570 -0.169 0.000 2.312 37 I HA 0.403 4.570 4.170 -0.005 0.000 0.290 37 I C 0.492 176.539 176.117 -0.116 0.000 1.008 37 I CA 0.095 61.304 61.300 -0.152 0.000 1.226 37 I CB 0.175 38.075 38.000 -0.166 0.000 1.371 37 I HN 0.769 nan 8.210 nan 0.000 0.468 38 G N 4.989 113.734 108.800 -0.092 0.000 3.172 38 G HA2 -0.141 3.816 3.960 -0.005 0.000 0.686 38 G HA3 -0.141 3.816 3.960 -0.005 0.000 0.686 38 G C -0.054 174.825 174.900 -0.036 0.000 1.009 38 G CA -0.332 44.736 45.100 -0.052 0.000 0.787 38 G HN 0.607 nan 8.290 nan 0.000 0.559 39 L N 3.356 124.580 121.223 0.001 0.000 2.102 39 L HA 0.528 4.865 4.340 -0.005 0.000 0.202 39 L C 2.365 179.258 176.870 0.038 0.000 1.076 39 L CA 3.131 57.975 54.840 0.008 0.000 0.761 39 L CB -0.857 41.224 42.059 0.036 0.000 0.921 39 L HN 2.715 nan 8.230 nan 0.000 0.444 40 G N -0.021 108.852 108.800 0.121 0.000 2.583 40 G HA2 -0.379 3.579 3.960 -0.005 0.000 0.292 40 G HA3 -0.379 3.579 3.960 -0.005 0.000 0.292 40 G C 0.780 175.572 174.900 -0.179 0.000 1.203 40 G CA 0.448 45.679 45.100 0.218 0.000 0.987 40 G HN 0.280 nan 8.290 nan 0.000 0.554 41 K N 2.136 122.345 120.400 -0.318 0.000 2.404 41 K HA 0.298 4.615 4.320 -0.005 0.000 0.194 41 K C 1.847 178.288 176.600 -0.264 0.000 1.023 41 K CA 1.216 57.112 56.287 -0.651 0.000 1.094 41 K CB 0.184 32.374 32.500 -0.517 0.000 0.841 41 K HN 2.050 nan 8.250 nan 0.000 0.523 42 G N 1.758 110.493 108.800 -0.108 0.000 2.159 42 G HA2 -0.284 3.673 3.960 -0.005 0.000 0.256 42 G HA3 -0.284 3.673 3.960 -0.005 0.000 0.256 42 G C 0.930 175.822 174.900 -0.014 0.000 0.977 42 G CA 0.411 45.501 45.100 -0.017 0.000 0.652 42 G HN 0.314 nan 8.290 nan 0.000 0.531 43 I N -0.468 120.087 120.570 -0.027 0.000 2.202 43 I HA -0.070 4.097 4.170 -0.005 0.000 0.242 43 I C 2.616 178.717 176.117 -0.026 0.000 1.091 43 I CA 1.457 62.747 61.300 -0.016 0.000 1.368 43 I CB -0.290 37.701 38.000 -0.015 0.000 1.058 43 I HN 0.296 nan 8.210 nan 0.000 0.410 44 L N 0.461 121.668 121.223 -0.026 0.000 2.046 44 L HA -0.165 4.172 4.340 -0.005 0.000 0.208 44 L C 2.479 179.310 176.870 -0.065 0.000 1.077 44 L CA 2.119 56.937 54.840 -0.037 0.000 0.747 44 L CB -1.040 41.003 42.059 -0.026 0.000 0.896 44 L HN 0.182 nan 8.230 nan 0.000 0.432 45 T N -0.585 113.928 114.554 -0.067 0.000 2.665 45 T HA -0.288 4.060 4.350 -0.005 0.000 0.268 45 T C 1.717 176.320 174.700 -0.162 0.000 1.035 45 T CA 1.805 63.846 62.100 -0.099 0.000 1.151 45 T CB -0.294 68.530 68.868 -0.073 0.000 0.862 45 T HN 0.543 nan 8.240 nan 0.000 0.438 46 E N 0.668 120.778 120.200 -0.149 0.000 2.085 46 E HA -0.202 4.145 4.350 -0.005 0.000 0.194 46 E C 2.192 178.623 176.600 -0.281 0.000 0.994 46 E CA 1.112 57.356 56.400 -0.260 0.000 0.801 46 E CB 0.036 29.694 29.700 -0.070 0.000 0.743 46 E HN 0.333 nan 8.360 nan 0.000 0.453 47 E N 0.448 120.559 120.200 -0.148 0.000 2.106 47 E HA -0.153 4.195 4.350 -0.005 0.000 0.192 47 E C 2.288 178.812 176.600 -0.127 0.000 0.984 47 E CA 0.710 57.043 56.400 -0.112 0.000 0.806 47 E CB -0.167 29.495 29.700 -0.062 0.000 0.750 47 E HN 0.428 nan 8.360 nan 0.000 0.458 48 L N 0.359 121.501 121.223 -0.136 0.000 2.056 48 L HA -0.115 4.222 4.340 -0.005 0.000 0.207 48 L C 2.543 179.316 176.870 -0.161 0.000 1.078 48 L CA 1.125 55.892 54.840 -0.122 0.000 0.749 48 L CB -0.574 41.420 42.059 -0.109 0.000 0.901 48 L HN 0.053 nan 8.230 nan 0.000 0.433 49 A N 0.155 122.815 122.820 -0.266 0.000 1.933 49 A HA -0.215 4.102 4.320 -0.005 0.000 0.218 49 A C 2.317 179.738 177.584 -0.271 0.000 1.175 49 A CA 1.621 53.458 52.037 -0.333 0.000 0.628 49 A CB -0.344 18.280 19.000 -0.626 0.000 0.814 49 A HN 0.307 nan 8.150 nan 0.000 0.444 50 K N -0.510 119.720 120.400 -0.285 0.000 2.097 50 K HA -0.088 4.229 4.320 -0.005 0.000 0.206 50 K C 1.229 177.803 176.600 -0.044 0.000 1.049 50 K CA 1.456 57.683 56.287 -0.101 0.000 0.933 50 K CB -0.091 32.372 32.500 -0.061 0.000 0.717 50 K HN 0.473 nan 8.250 nan 0.000 0.442 51 N N -0.610 118.053 118.700 -0.061 0.000 2.348 51 N HA 0.072 4.810 4.740 -0.005 0.000 0.183 51 N C -0.002 175.494 175.510 -0.023 0.000 1.094 51 N CA 0.128 53.160 53.050 -0.030 0.000 0.885 51 N CB 0.829 39.300 38.487 -0.027 0.000 1.065 51 N HN 0.024 nan 8.380 nan 0.000 0.472 52 A N 0.942 123.740 122.820 -0.038 0.000 2.281 52 A HA 0.317 4.635 4.320 -0.005 0.000 0.329 52 A C 1.286 178.855 177.584 -0.024 0.000 1.122 52 A CA -0.455 51.567 52.037 -0.025 0.000 0.850 52 A CB 1.629 20.611 19.000 -0.029 0.000 1.207 52 A HN -0.011 nan 8.150 nan 0.000 0.495 53 K N -0.309 120.084 120.400 -0.011 0.000 2.032 53 K HA -0.112 4.205 4.320 -0.005 0.000 0.209 53 K C 0.509 177.085 176.600 -0.041 0.000 1.048 53 K CA 1.973 58.251 56.287 -0.014 0.000 0.927 53 K CB -0.064 32.437 32.500 0.001 0.000 0.712 53 K HN 0.613 nan 8.250 nan 0.000 0.441 54 K N -0.640 119.721 120.400 -0.065 0.000 2.587 54 K HA 0.233 4.550 4.320 -0.005 0.000 0.276 54 K C -2.195 174.309 176.600 -0.160 0.000 0.956 54 K CA -0.762 55.444 56.287 -0.135 0.000 0.857 54 K CB 2.323 34.709 32.500 -0.190 0.000 1.431 54 K HN -0.094 nan 8.250 nan 0.000 0.420 55 V N 4.552 124.337 119.914 -0.216 0.000 2.483 55 V HA 0.501 4.618 4.120 -0.005 0.000 0.297 55 V C -1.748 174.195 176.094 -0.251 0.000 1.027 55 V CA -0.476 61.715 62.300 -0.183 0.000 0.855 55 V CB 1.057 32.797 31.823 -0.138 0.000 0.995 55 V HN 0.701 nan 8.190 nan 0.000 0.424 56 Y N 4.803 125.043 120.300 -0.101 0.000 2.313 56 Y HA 0.609 5.156 4.550 -0.004 0.000 0.332 56 Y C 0.299 176.091 175.900 -0.180 0.000 1.071 56 Y CA -0.449 57.573 58.100 -0.131 0.000 1.169 56 Y CB 1.827 40.209 38.460 -0.130 0.000 1.192 56 Y HN 0.423 nan 8.280 nan 0.000 0.487 57 V N 5.687 125.573 119.914 -0.047 0.000 2.407 57 V HA 0.362 4.479 4.120 -0.005 0.000 0.291 57 V C -0.189 175.792 176.094 -0.187 0.000 1.018 57 V CA -0.967 61.253 62.300 -0.135 0.000 0.842 57 V CB 1.229 32.951 31.823 -0.169 0.000 0.996 57 V HN 0.586 nan 8.190 nan 0.000 0.426 58 I N 4.165 124.637 120.570 -0.163 0.000 2.325 58 I HA 0.532 4.699 4.170 -0.005 0.000 0.291 58 I C -0.110 175.929 176.117 -0.131 0.000 1.019 58 I CA -0.104 61.102 61.300 -0.156 0.000 1.302 58 I CB 1.325 39.251 38.000 -0.124 0.000 1.401 58 I HN 0.616 nan 8.210 nan 0.000 0.485 59 E N 6.008 126.131 120.200 -0.128 0.000 2.256 59 E HA 0.319 4.667 4.350 -0.005 0.000 0.268 59 E C -0.235 176.481 176.600 0.193 0.000 0.877 59 E CA -0.481 55.925 56.400 0.009 0.000 0.757 59 E CB 1.929 31.620 29.700 -0.015 0.000 1.183 59 E HN 0.602 nan 8.360 nan 0.000 0.418 60 I N 2.135 122.801 120.570 0.159 0.000 2.716 60 I HA 0.096 4.263 4.170 -0.005 0.000 0.259 60 I C -0.009 176.224 176.117 0.193 0.000 1.172 60 I CA 0.495 61.890 61.300 0.158 0.000 1.478 60 I CB 0.526 38.564 38.000 0.063 0.000 1.104 60 I HN 0.432 nan 8.210 nan 0.000 0.439 61 D N 0.989 121.524 120.400 0.226 0.000 2.412 61 D HA 0.106 4.743 4.640 -0.005 0.000 0.224 61 D C 0.710 177.099 176.300 0.148 0.000 1.093 61 D CA -0.083 54.013 54.000 0.160 0.000 0.850 61 D CB 1.009 41.897 40.800 0.148 0.000 1.046 61 D HN 0.032 nan 8.370 nan 0.000 0.507 62 K N 1.272 121.635 120.400 -0.060 0.000 2.439 62 K HA -0.073 4.244 4.320 -0.005 0.000 0.197 62 K C 1.699 178.150 176.600 -0.248 0.000 1.041 62 K CA 0.550 56.592 56.287 -0.408 0.000 0.970 62 K CB 0.150 32.354 32.500 -0.494 0.000 0.773 62 K HN 0.430 nan 8.250 nan 0.000 0.479 63 S N 0.803 116.470 115.700 -0.056 0.000 2.474 63 S HA -0.065 4.403 4.470 -0.005 0.000 0.235 63 S C 1.696 176.355 174.600 0.099 0.000 0.997 63 S CA 0.671 58.876 58.200 0.009 0.000 0.949 63 S CB -0.297 62.934 63.200 0.051 0.000 0.766 63 S HN 0.249 nan 8.310 nan 0.000 0.517 64 L N 0.969 122.308 121.223 0.193 0.000 2.591 64 L HA 0.225 4.562 4.340 -0.005 0.000 0.228 64 L C 2.513 179.631 176.870 0.412 0.000 1.133 64 L CA 0.414 55.486 54.840 0.387 0.000 0.880 64 L CB -0.429 41.873 42.059 0.404 0.000 1.033 64 L HN 0.427 nan 8.230 nan 0.000 0.450 65 E N 1.351 121.674 120.200 0.205 0.000 2.097 65 E HA -0.223 4.124 4.350 -0.005 0.000 0.196 65 E C -0.658 176.044 176.600 0.170 0.000 1.000 65 E CA 1.364 57.895 56.400 0.219 0.000 0.804 65 E CB -0.371 29.265 29.700 -0.107 0.000 0.740 65 E HN 0.329 nan 8.360 nan 0.000 0.454 66 P HA -0.156 nan 4.420 nan 0.000 0.218 66 P C 0.391 177.622 177.300 -0.114 0.000 1.148 66 P CA 1.214 64.257 63.100 -0.095 0.000 0.822 66 P CB -0.118 31.437 31.700 -0.241 0.000 0.784 67 Y N -0.053 120.294 120.300 0.078 0.000 2.163 67 Y HA -0.114 4.432 4.550 -0.006 0.000 0.288 67 Y C 2.644 178.600 175.900 0.093 0.000 1.136 67 Y CA 1.259 59.400 58.100 0.069 0.000 1.147 67 Y CB -1.552 36.941 38.460 0.056 0.000 0.987 67 Y HN -0.099 nan 8.280 nan 0.000 0.509 68 A N 0.593 123.592 122.820 0.298 0.000 1.883 68 A HA -0.239 4.078 4.320 -0.005 0.000 0.217 68 A C 2.121 179.805 177.584 0.167 0.000 1.186 68 A CA 2.075 54.244 52.037 0.221 0.000 0.624 68 A CB -0.827 18.357 19.000 0.307 0.000 0.822 68 A HN 0.439 nan 8.150 nan 0.000 0.444 69 N N -0.026 118.767 118.700 0.155 0.000 2.104 69 N HA -0.174 4.563 4.740 -0.005 0.000 0.190 69 N C 1.947 177.497 175.510 0.066 0.000 1.024 69 N CA 2.319 55.428 53.050 0.098 0.000 0.853 69 N CB -0.510 38.016 38.487 0.066 0.000 1.008 69 N HN 0.651 nan 8.380 nan 0.000 0.424 70 K N 1.410 121.844 120.400 0.056 0.000 2.057 70 K HA 0.012 4.329 4.320 -0.005 0.000 0.207 70 K C 2.337 178.983 176.600 0.075 0.000 1.049 70 K CA 0.940 57.253 56.287 0.042 0.000 0.931 70 K CB -1.054 31.462 32.500 0.027 0.000 0.714 70 K HN 0.172 nan 8.250 nan 0.000 0.440 71 L N 0.215 121.514 121.223 0.127 0.000 2.046 71 L HA -0.164 4.173 4.340 -0.005 0.000 0.208 71 L C 2.649 179.631 176.870 0.188 0.000 1.077 71 L CA 1.542 56.501 54.840 0.197 0.000 0.747 71 L CB -0.150 42.021 42.059 0.187 0.000 0.896 71 L HN 0.367 nan 8.230 nan 0.000 0.432 72 K N -0.515 119.956 120.400 0.119 0.000 2.439 72 K HA -0.145 4.172 4.320 -0.005 0.000 0.197 72 K C 1.755 178.381 176.600 0.043 0.000 1.041 72 K CA 0.560 56.901 56.287 0.089 0.000 0.970 72 K CB 0.110 32.654 32.500 0.074 0.000 0.773 72 K HN 0.112 nan 8.250 nan 0.000 0.479 73 E N 0.583 120.794 120.200 0.020 0.000 2.216 73 E HA -0.007 4.340 4.350 -0.005 0.000 0.192 73 E C 1.457 178.003 176.600 -0.090 0.000 0.988 73 E CA 0.711 57.097 56.400 -0.024 0.000 0.834 73 E CB 0.186 29.873 29.700 -0.021 0.000 0.772 73 E HN 0.213 nan 8.360 nan 0.000 0.479 74 L N -1.374 119.758 121.223 -0.153 0.000 2.408 74 L HA 0.148 4.485 4.340 -0.005 0.000 0.215 74 L C -0.253 176.213 176.870 -0.674 0.000 1.081 74 L CA 0.165 54.740 54.840 -0.442 0.000 0.840 74 L CB 0.307 42.018 42.059 -0.580 0.000 1.002 74 L HN 0.011 nan 8.230 nan 0.000 0.468 75 Y N -0.302 119.995 120.300 -0.005 0.000 2.406 75 Y HA 0.200 4.747 4.550 -0.006 0.000 0.340 75 Y C 0.471 176.361 175.900 -0.017 0.000 0.975 75 Y CA -1.514 56.579 58.100 -0.013 0.000 1.056 75 Y CB 0.887 39.337 38.460 -0.016 0.000 1.210 75 Y HN -0.032 nan 8.280 nan 0.000 0.448 76 N N -0.330 118.441 118.700 0.119 0.000 2.280 76 N HA -0.037 4.700 4.740 -0.005 0.000 0.192 76 N C -0.113 175.417 175.510 0.034 0.000 1.109 76 N CA 0.063 53.146 53.050 0.055 0.000 0.855 76 N CB 0.010 38.514 38.487 0.027 0.000 0.974 76 N HN 0.571 nan 8.380 nan 0.000 0.482 77 N N 0.576 119.302 118.700 0.042 0.000 2.282 77 N HA 0.140 4.877 4.740 -0.005 0.000 0.240 77 N C -0.833 174.629 175.510 -0.080 0.000 1.182 77 N CA -0.377 52.657 53.050 -0.027 0.000 0.874 77 N CB 0.124 38.597 38.487 -0.023 0.000 1.126 77 N HN 0.219 nan 8.380 nan 0.000 0.516 78 I N 0.532 121.071 120.570 -0.052 0.000 2.354 78 I HA 0.272 4.439 4.170 -0.005 0.000 0.292 78 I C -0.154 175.902 176.117 -0.102 0.000 0.989 78 I CA -0.669 60.577 61.300 -0.090 0.000 1.188 78 I CB 1.796 39.771 38.000 -0.041 0.000 1.342 78 I HN 0.052 nan 8.210 nan 0.000 0.457 79 E N 7.023 127.128 120.200 -0.159 0.000 2.176 79 E HA 0.430 4.777 4.350 -0.005 0.000 0.267 79 E C -1.251 175.285 176.600 -0.107 0.000 0.893 79 E CA -0.742 55.591 56.400 -0.111 0.000 0.761 79 E CB 1.461 31.093 29.700 -0.114 0.000 1.133 79 E HN 0.387 nan 8.360 nan 0.000 0.409 80 I N 5.699 126.171 120.570 -0.163 0.000 2.353 80 I HA 0.329 4.497 4.170 -0.005 0.000 0.293 80 I C 0.112 175.981 176.117 -0.412 0.000 0.992 80 I CA -0.660 60.408 61.300 -0.386 0.000 1.268 80 I CB 1.012 38.628 38.000 -0.639 0.000 1.387 80 I HN 0.565 nan 8.210 nan 0.000 0.478 81 I N 5.595 125.916 120.570 -0.415 0.000 2.354 81 I HA 0.225 4.392 4.170 -0.005 0.000 0.286 81 I C -0.874 175.050 176.117 -0.323 0.000 1.007 81 I CA -0.489 60.656 61.300 -0.260 0.000 1.167 81 I CB 0.875 38.809 38.000 -0.111 0.000 1.320 81 I HN 0.458 nan 8.210 nan 0.000 0.458 82 W N 6.092 127.409 121.300 0.029 0.000 2.388 82 W HA 0.617 5.274 4.660 -0.005 0.000 0.308 82 W C 0.797 177.323 176.519 0.012 0.000 1.263 82 W CA 0.074 57.432 57.345 0.021 0.000 1.286 82 W CB 1.195 30.669 29.460 0.024 0.000 1.294 82 W HN 0.637 nan 8.180 nan 0.000 0.493 83 G N 2.150 111.076 108.800 0.211 0.000 2.320 83 G HA2 0.059 4.016 3.960 -0.005 0.000 0.297 83 G HA3 0.059 4.016 3.960 -0.005 0.000 0.297 83 G C -2.103 172.836 174.900 0.065 0.000 1.344 83 G CA -1.188 43.983 45.100 0.118 0.000 0.851 83 G HN 0.199 nan 8.290 nan 0.000 0.567 84 D N 0.404 120.826 120.400 0.037 0.000 2.317 84 D HA 0.525 5.163 4.640 -0.005 0.000 0.252 84 D C 1.426 177.721 176.300 -0.009 0.000 1.174 84 D CA 0.472 54.477 54.000 0.008 0.000 0.866 84 D CB 1.517 42.320 40.800 0.005 0.000 1.127 84 D HN 0.706 nan 8.370 nan 0.000 0.467 85 A N 4.413 127.215 122.820 -0.030 0.000 2.125 85 A HA -0.089 4.228 4.320 -0.005 0.000 0.219 85 A C 2.176 179.743 177.584 -0.027 0.000 1.156 85 A CA 0.731 52.741 52.037 -0.045 0.000 0.671 85 A CB -0.318 18.638 19.000 -0.074 0.000 0.794 85 A HN 0.734 nan 8.150 nan 0.000 0.459 86 L N -1.752 119.460 121.223 -0.019 0.000 2.478 86 L HA -0.030 4.307 4.340 -0.005 0.000 0.223 86 L C 2.124 178.999 176.870 0.008 0.000 1.140 86 L CA 0.999 55.838 54.840 -0.002 0.000 0.842 86 L CB -0.122 41.934 42.059 -0.004 0.000 0.953 86 L HN 0.327 nan 8.230 nan 0.000 0.452 87 K N -1.058 119.345 120.400 0.004 0.000 2.348 87 K HA 0.134 4.451 4.320 -0.005 0.000 0.194 87 K C 0.412 177.018 176.600 0.011 0.000 1.052 87 K CA -0.093 56.201 56.287 0.011 0.000 1.004 87 K CB 0.796 33.303 32.500 0.012 0.000 0.873 87 K HN -0.069 nan 8.250 nan 0.000 0.523 88 V N 3.072 122.988 119.914 0.003 0.000 2.585 88 V HA -0.056 4.062 4.120 -0.005 0.000 0.296 88 V C 0.058 176.155 176.094 0.005 0.000 1.035 88 V CA -0.214 62.084 62.300 -0.003 0.000 1.084 88 V CB 0.706 32.513 31.823 -0.026 0.000 0.953 88 V HN 0.192 nan 8.190 nan 0.000 0.483 89 D N 4.524 124.929 120.400 0.008 0.000 2.383 89 D HA 0.113 4.750 4.640 -0.005 0.000 0.245 89 D C 0.939 177.250 176.300 0.019 0.000 1.263 89 D CA 0.126 54.136 54.000 0.017 0.000 0.936 89 D CB 0.691 41.500 40.800 0.015 0.000 1.053 89 D HN 0.481 nan 8.370 nan 0.000 0.507 90 L N 3.104 124.356 121.223 0.048 0.000 2.376 90 L HA -0.081 4.256 4.340 -0.005 0.000 0.219 90 L C 1.795 178.723 176.870 0.097 0.000 1.133 90 L CA 0.181 55.082 54.840 0.102 0.000 0.816 90 L CB -0.293 41.874 42.059 0.180 0.000 0.933 90 L HN 0.303 nan 8.230 nan 0.000 0.449 91 N N 0.473 119.202 118.700 0.048 0.000 2.289 91 N HA -0.138 4.599 4.740 -0.005 0.000 0.184 91 N C 1.429 176.938 175.510 -0.002 0.000 1.016 91 N CA 1.019 54.078 53.050 0.015 0.000 0.872 91 N CB -0.053 38.443 38.487 0.014 0.000 0.973 91 N HN 0.300 nan 8.380 nan 0.000 0.433 92 K N 0.427 120.826 120.400 -0.002 0.000 2.444 92 K HA 0.186 4.503 4.320 -0.005 0.000 0.193 92 K C 0.226 176.801 176.600 -0.041 0.000 1.024 92 K CA 0.084 56.363 56.287 -0.013 0.000 1.077 92 K CB 0.389 32.884 32.500 -0.008 0.000 0.833 92 K HN 0.210 nan 8.250 nan 0.000 0.517 93 L N 1.514 122.704 121.223 -0.055 0.000 2.346 93 L HA 0.251 4.588 4.340 -0.005 0.000 0.276 93 L C -0.645 176.218 176.870 -0.012 0.000 1.006 93 L CA -1.050 53.703 54.840 -0.145 0.000 0.817 93 L CB 1.665 43.542 42.059 -0.303 0.000 1.272 93 L HN 0.034 nan 8.230 nan 0.000 0.421 94 D N 1.733 122.182 120.400 0.080 0.000 2.485 94 D HA 0.447 5.084 4.640 -0.005 0.000 0.229 94 D C -0.676 175.791 176.300 0.277 0.000 1.101 94 D CA -0.320 53.742 54.000 0.102 0.000 0.906 94 D CB 0.375 41.242 40.800 0.112 0.000 1.019 94 D HN 0.262 nan 8.370 nan 0.000 0.516 95 F N 0.089 120.110 119.950 0.119 0.000 2.603 95 F HA 0.561 5.085 4.527 -0.004 0.000 0.317 95 F C 0.436 176.302 175.800 0.111 0.000 1.066 95 F CA -1.192 56.895 58.000 0.145 0.000 0.941 95 F CB 1.353 40.443 39.000 0.149 0.000 1.291 95 F HN 0.040 nan 8.300 nan 0.000 0.472 96 N N -0.080 118.771 118.700 0.253 0.000 2.210 96 N HA 0.210 4.947 4.740 -0.005 0.000 0.203 96 N C -0.735 174.960 175.510 0.308 0.000 1.175 96 N CA -0.103 53.050 53.050 0.173 0.000 0.894 96 N CB 0.568 39.119 38.487 0.107 0.000 1.041 96 N HN 0.693 nan 8.380 nan 0.000 0.506 97 K N 0.196 120.814 120.400 0.364 0.000 2.477 97 K HA 0.591 4.909 4.320 -0.005 0.000 0.255 97 K C -1.480 175.188 176.600 0.113 0.000 0.952 97 K CA -0.833 55.591 56.287 0.228 0.000 0.826 97 K CB 3.350 35.931 32.500 0.134 0.000 1.331 97 K HN -0.207 nan 8.250 nan 0.000 0.437 98 V N 1.807 121.663 119.914 -0.097 0.000 2.577 98 V HA 0.464 4.581 4.120 -0.005 0.000 0.303 98 V C -0.955 175.025 176.094 -0.190 0.000 1.042 98 V CA -0.893 61.258 62.300 -0.248 0.000 0.872 98 V CB 1.786 33.334 31.823 -0.459 0.000 0.998 98 V HN 0.467 nan 8.190 nan 0.000 0.423 99 V N 3.052 122.873 119.914 -0.156 0.000 2.623 99 V HA 0.974 5.091 4.120 -0.005 0.000 0.304 99 V C -0.108 175.912 176.094 -0.124 0.000 1.054 99 V CA -0.313 61.919 62.300 -0.112 0.000 0.882 99 V CB 1.641 33.424 31.823 -0.066 0.000 1.002 99 V HN 1.178 nan 8.190 nan 0.000 0.424 100 A N 3.472 126.219 122.820 -0.122 0.000 2.577 100 A HA 0.687 5.004 4.320 -0.005 0.000 0.297 100 A C -1.063 176.451 177.584 -0.116 0.000 1.060 100 A CA -0.678 51.282 52.037 -0.129 0.000 0.697 100 A CB 1.522 20.416 19.000 -0.177 0.000 1.281 100 A HN 0.802 nan 8.150 nan 0.000 0.402 101 N N 2.191 120.848 118.700 -0.071 0.000 2.555 101 N HA 0.384 5.121 4.740 -0.005 0.000 0.244 101 N C -0.640 174.807 175.510 -0.104 0.000 1.114 101 N CA -0.103 52.923 53.050 -0.039 0.000 0.963 101 N CB -0.321 38.204 38.487 0.062 0.000 1.276 101 N HN 0.568 nan 8.380 nan 0.000 0.510 102 L N 3.471 124.576 121.223 -0.197 0.000 2.453 102 L HA 0.280 4.617 4.340 -0.005 0.000 0.272 102 L C -1.652 175.104 176.870 -0.190 0.000 1.182 102 L CA -1.708 52.992 54.840 -0.234 0.000 0.858 102 L CB 0.252 42.087 42.059 -0.373 0.000 1.120 102 L HN 0.395 nan 8.230 nan 0.000 0.474 103 P HA -0.036 nan 4.420 nan 0.000 0.266 103 P C -0.064 177.094 177.300 -0.237 0.000 1.215 103 P CA -0.096 62.877 63.100 -0.211 0.000 0.763 103 P CB 0.235 31.803 31.700 -0.220 0.000 0.806 104 Y N 2.893 123.060 120.300 -0.222 0.000 2.274 104 Y HA -0.252 4.295 4.550 -0.005 0.000 0.290 104 Y C 1.701 177.483 175.900 -0.197 0.000 1.145 104 Y CA 1.166 59.132 58.100 -0.224 0.000 1.203 104 Y CB -1.318 37.018 38.460 -0.206 0.000 0.984 104 Y HN 0.202 nan 8.280 nan 0.000 0.533 105 Q N 1.415 120.725 119.800 -0.816 0.000 2.197 105 Q HA -0.120 4.217 4.340 -0.005 0.000 0.207 105 Q C 2.031 177.878 176.000 -0.255 0.000 0.984 105 Q CA 2.401 57.877 55.803 -0.544 0.000 0.869 105 Q CB -0.461 27.950 28.738 -0.545 0.000 0.906 105 Q HN 0.935 nan 8.270 nan 0.000 0.426 106 I N -3.784 116.650 120.570 -0.226 0.000 3.928 106 I HA 0.238 4.405 4.170 -0.005 0.000 0.335 106 I C 1.180 177.228 176.117 -0.115 0.000 1.325 106 I CA -0.102 61.116 61.300 -0.137 0.000 1.107 106 I CB 0.299 38.227 38.000 -0.121 0.000 1.014 106 I HN -0.122 nan 8.210 nan 0.000 0.400 107 S N 1.350 116.937 115.700 -0.189 0.000 2.380 107 S HA -0.273 4.194 4.470 -0.005 0.000 0.229 107 S C 2.080 176.632 174.600 -0.080 0.000 1.050 107 S CA 2.379 60.429 58.200 -0.250 0.000 1.100 107 S CB -0.451 62.315 63.200 -0.725 0.000 0.984 107 S HN 0.711 nan 8.310 nan 0.000 0.434 108 S N 1.313 117.024 115.700 0.018 0.000 2.335 108 S HA -0.005 4.462 4.470 -0.005 0.000 0.217 108 S C -0.684 174.108 174.600 0.321 0.000 1.032 108 S CA 1.133 59.538 58.200 0.342 0.000 0.985 108 S CB -1.109 62.377 63.200 0.475 0.000 0.896 108 S HN 0.362 nan 8.310 nan 0.000 0.445 109 P HA -0.081 nan 4.420 nan 0.000 0.216 109 P C 1.572 178.974 177.300 0.170 0.000 1.150 109 P CA 0.869 64.100 63.100 0.217 0.000 0.837 109 P CB -0.183 31.586 31.700 0.114 0.000 0.786 110 I N 0.056 120.675 120.570 0.082 0.000 2.315 110 I HA -0.167 4.000 4.170 -0.005 0.000 0.248 110 I C 1.996 178.143 176.117 0.051 0.000 1.117 110 I CA 1.833 63.157 61.300 0.040 0.000 1.404 110 I CB -1.237 36.744 38.000 -0.032 0.000 1.071 110 I HN -0.101 nan 8.210 nan 0.000 0.419 111 T N 0.479 115.046 114.554 0.022 0.000 2.684 111 T HA -0.172 4.175 4.350 -0.005 0.000 0.267 111 T C 1.649 176.275 174.700 -0.122 0.000 1.036 111 T CA 2.006 64.063 62.100 -0.071 0.000 1.148 111 T CB -0.460 68.287 68.868 -0.201 0.000 0.863 111 T HN 0.245 nan 8.240 nan 0.000 0.436 112 F N 1.721 121.776 119.950 0.175 0.000 2.293 112 F HA 0.143 4.668 4.527 -0.004 0.000 0.297 112 F C 2.761 178.647 175.800 0.144 0.000 1.089 112 F CA 0.870 58.961 58.000 0.152 0.000 1.377 112 F CB -0.916 38.153 39.000 0.115 0.000 1.051 112 F HN 0.103 nan 8.300 nan 0.000 0.511 113 K N 0.939 121.499 120.400 0.266 0.000 2.057 113 K HA -0.082 4.235 4.320 -0.005 0.000 0.207 113 K C 1.941 178.667 176.600 0.211 0.000 1.049 113 K CA 1.760 58.165 56.287 0.196 0.000 0.931 113 K CB -1.431 31.151 32.500 0.138 0.000 0.714 113 K HN 0.360 nan 8.250 nan 0.000 0.440 114 L N -0.295 121.061 121.223 0.222 0.000 2.027 114 L HA -0.062 4.275 4.340 -0.005 0.000 0.206 114 L C 2.743 179.922 176.870 0.515 0.000 1.074 114 L CA 1.303 56.340 54.840 0.328 0.000 0.745 114 L CB -0.367 41.810 42.059 0.197 0.000 0.898 114 L HN 0.293 nan 8.230 nan 0.000 0.433 115 I N -0.259 120.573 120.570 0.437 0.000 2.226 115 I HA -0.314 3.853 4.170 -0.005 0.000 0.245 115 I C 2.685 178.895 176.117 0.155 0.000 1.100 115 I CA 1.256 62.714 61.300 0.263 0.000 1.374 115 I CB -0.299 37.822 38.000 0.202 0.000 1.057 115 I HN 0.232 nan 8.210 nan 0.000 0.413 116 K N 1.021 121.539 120.400 0.196 0.000 2.032 116 K HA -0.286 4.031 4.320 -0.005 0.000 0.209 116 K C 2.370 179.033 176.600 0.106 0.000 1.048 116 K CA 1.787 58.158 56.287 0.141 0.000 0.927 116 K CB -0.073 32.517 32.500 0.150 0.000 0.712 116 K HN -0.006 nan 8.250 nan 0.000 0.441 117 R N 0.074 120.662 120.500 0.147 0.000 2.081 117 R HA -0.053 4.285 4.340 -0.005 0.000 0.235 117 R C 0.114 176.448 176.300 0.057 0.000 1.131 117 R CA 1.707 57.876 56.100 0.114 0.000 0.960 117 R CB -0.629 29.789 30.300 0.198 0.000 0.856 117 R HN 0.449 nan 8.270 nan 0.000 0.436 118 G N -1.752 107.111 108.800 0.105 0.000 2.650 118 G HA2 0.164 4.122 3.960 -0.005 0.000 0.686 118 G HA3 0.164 4.122 3.960 -0.005 0.000 0.686 118 G C -0.683 174.268 174.900 0.085 0.000 1.205 118 G CA -0.429 44.643 45.100 -0.048 0.000 0.781 118 G HN 0.680 nan 8.290 nan 0.000 0.648 119 F N -1.498 118.458 119.950 0.009 0.000 2.770 119 F HA 0.690 5.214 4.527 -0.004 0.000 0.313 119 F C 0.131 175.954 175.800 0.039 0.000 1.154 119 F CA -0.780 57.238 58.000 0.030 0.000 0.923 119 F CB 0.209 39.310 39.000 0.168 0.000 1.301 119 F HN 0.335 nan 8.300 nan 0.000 0.449 120 D N 0.620 121.173 120.400 0.255 0.000 2.103 120 D HA 0.133 4.770 4.640 -0.005 0.000 0.199 120 D C -0.182 176.274 176.300 0.259 0.000 0.978 120 D CA 2.011 56.108 54.000 0.161 0.000 0.829 120 D CB 0.237 41.118 40.800 0.134 0.000 0.981 120 D HN 0.416 nan 8.370 nan 0.000 0.464 121 L N -1.095 120.415 121.223 0.479 0.000 2.592 121 L HA 0.581 4.918 4.340 -0.005 0.000 0.258 121 L C -2.000 175.066 176.870 0.327 0.000 0.926 121 L CA -0.670 54.418 54.840 0.412 0.000 0.885 121 L CB 1.885 44.068 42.059 0.206 0.000 1.380 121 L HN -0.080 nan 8.230 nan 0.000 0.415 122 A N 3.603 126.559 122.820 0.227 0.000 2.386 122 A HA 0.894 5.211 4.320 -0.005 0.000 0.311 122 A C -1.633 175.968 177.584 0.028 0.000 1.068 122 A CA -0.577 51.404 52.037 -0.095 0.000 0.743 122 A CB 2.020 20.729 19.000 -0.485 0.000 1.258 122 A HN 0.530 nan 8.150 nan 0.000 0.429 123 V N 3.344 123.248 119.914 -0.016 0.000 2.380 123 V HA 0.450 4.567 4.120 -0.005 0.000 0.286 123 V C -0.717 175.364 176.094 -0.021 0.000 1.015 123 V CA -0.063 62.253 62.300 0.027 0.000 0.834 123 V CB 0.730 32.574 31.823 0.035 0.000 1.009 123 V HN 0.736 nan 8.190 nan 0.000 0.428 124 L N 4.564 125.784 121.223 -0.004 0.000 2.386 124 L HA 0.646 4.984 4.340 -0.005 0.000 0.271 124 L C -0.408 176.364 176.870 -0.163 0.000 0.993 124 L CA -0.813 53.933 54.840 -0.157 0.000 0.819 124 L CB 2.286 44.171 42.059 -0.290 0.000 1.294 124 L HN 0.540 nan 8.230 nan 0.000 0.414 125 M N 2.708 122.179 119.600 -0.215 0.000 2.162 125 M HA 0.393 4.870 4.480 -0.005 0.000 0.356 125 M C -1.397 174.710 176.300 -0.322 0.000 1.303 125 M CA 0.453 55.686 55.300 -0.111 0.000 1.116 125 M CB 0.157 32.758 32.600 0.002 0.000 1.632 125 M HN 0.271 nan 8.290 nan 0.000 0.469 126 Y N 1.528 121.864 120.300 0.060 0.000 2.602 126 Y HA 0.444 4.992 4.550 -0.004 0.000 0.342 126 Y C -0.043 175.886 175.900 0.049 0.000 1.029 126 Y CA -0.899 57.215 58.100 0.023 0.000 1.080 126 Y CB 1.373 39.902 38.460 0.114 0.000 1.284 126 Y HN 0.520 nan 8.280 nan 0.000 0.485 127 Q N 0.612 120.527 119.800 0.190 0.000 2.361 127 Q HA -0.076 4.261 4.340 -0.005 0.000 0.276 127 Q C 0.267 176.425 176.000 0.264 0.000 1.022 127 Q CA 0.142 56.023 55.803 0.129 0.000 0.898 127 Q CB 0.505 29.244 28.738 0.001 0.000 1.246 127 Q HN 0.764 nan 8.270 nan 0.000 0.410 128 Y N 2.696 123.067 120.300 0.117 0.000 2.165 128 Y HA -0.268 4.280 4.550 -0.004 0.000 0.286 128 Y C 1.664 177.621 175.900 0.095 0.000 1.155 128 Y CA 2.003 60.176 58.100 0.122 0.000 1.164 128 Y CB 0.268 38.797 38.460 0.115 0.000 0.978 128 Y HN 0.676 nan 8.280 nan 0.000 0.513 129 E N -0.592 119.586 120.200 -0.037 0.000 2.077 129 E HA -0.236 4.111 4.350 -0.005 0.000 0.193 129 E C 2.188 178.735 176.600 -0.087 0.000 0.989 129 E CA 1.325 57.638 56.400 -0.145 0.000 0.800 129 E CB -0.889 28.786 29.700 -0.040 0.000 0.746 129 E HN 0.555 nan 8.360 nan 0.000 0.452 130 F N 1.622 121.512 119.950 -0.101 0.000 2.102 130 F HA -0.197 4.327 4.527 -0.005 0.000 0.298 130 F C 2.349 178.030 175.800 -0.198 0.000 1.105 130 F CA 1.527 59.458 58.000 -0.114 0.000 1.239 130 F CB -0.295 38.684 39.000 -0.034 0.000 0.991 130 F HN -0.015 nan 8.300 nan 0.000 0.474 131 A N 0.111 122.980 122.820 0.082 0.000 1.883 131 A HA -0.262 4.055 4.320 -0.005 0.000 0.217 131 A C 2.221 179.716 177.584 -0.147 0.000 1.186 131 A CA 2.102 54.122 52.037 -0.029 0.000 0.624 131 A CB -0.795 18.297 19.000 0.152 0.000 0.822 131 A HN 0.446 nan 8.150 nan 0.000 0.444 132 K N -0.707 119.542 120.400 -0.252 0.000 2.063 132 K HA -0.168 4.149 4.320 -0.005 0.000 0.208 132 K C 2.319 178.800 176.600 -0.199 0.000 1.048 132 K CA 1.768 57.894 56.287 -0.269 0.000 0.928 132 K CB -0.189 32.058 32.500 -0.422 0.000 0.713 132 K HN 0.437 nan 8.250 nan 0.000 0.442 133 R N 0.161 120.508 120.500 -0.255 0.000 2.075 133 R HA -0.028 4.309 4.340 -0.005 0.000 0.232 133 R C 2.360 178.494 176.300 -0.276 0.000 1.126 133 R CA 1.516 57.452 56.100 -0.274 0.000 0.963 133 R CB -0.212 29.861 30.300 -0.377 0.000 0.858 133 R HN 0.187 nan 8.270 nan 0.000 0.435 134 M N 0.306 119.702 119.600 -0.341 0.000 2.108 134 M HA -0.150 4.328 4.480 -0.005 0.000 0.261 134 M C 2.136 178.370 176.300 -0.110 0.000 1.066 134 M CA 1.643 56.782 55.300 -0.268 0.000 1.107 134 M CB -0.127 32.292 32.600 -0.303 0.000 1.356 134 M HN 0.161 nan 8.290 nan 0.000 0.406 135 V N -2.848 117.023 119.914 -0.071 0.000 3.647 135 V HA 0.419 4.536 4.120 -0.005 0.000 0.279 135 V C 0.923 177.040 176.094 0.039 0.000 1.314 135 V CA -0.296 62.007 62.300 0.005 0.000 1.125 135 V CB -1.438 30.396 31.823 0.019 0.000 0.907 135 V HN 0.215 nan 8.190 nan 0.000 0.434 136 A N 1.300 124.144 122.820 0.040 0.000 2.540 136 A HA 0.639 4.957 4.320 -0.005 0.000 0.239 136 A C 0.786 178.468 177.584 0.164 0.000 1.061 136 A CA 0.550 52.645 52.037 0.095 0.000 0.758 136 A CB -0.177 18.894 19.000 0.118 0.000 0.991 136 A HN 1.363 nan 8.150 nan 0.000 0.502 137 A N 2.166 125.018 122.820 0.052 0.000 2.371 137 A HA 0.608 4.925 4.320 -0.005 0.000 0.257 137 A C 0.946 178.307 177.584 -0.372 0.000 1.089 137 A CA 0.089 52.084 52.037 -0.070 0.000 0.794 137 A CB -0.109 18.856 19.000 -0.058 0.000 1.029 137 A HN 2.330 nan 8.150 nan 0.000 0.488 138 A N 0.633 123.000 122.820 -0.756 0.000 2.561 138 A HA 0.445 4.762 4.320 -0.005 0.000 0.234 138 A C 1.645 178.867 177.584 -0.605 0.000 1.055 138 A CA 0.932 52.140 52.037 -1.382 0.000 0.756 138 A CB -0.781 17.744 19.000 -0.790 0.000 0.986 138 A HN 2.777 nan 8.150 nan 0.000 0.505 139 G N 1.180 109.736 108.800 -0.407 0.000 2.184 139 G HA2 -0.175 3.782 3.960 -0.005 0.000 0.264 139 G HA3 -0.175 3.782 3.960 -0.005 0.000 0.264 139 G C 0.546 175.562 174.900 0.193 0.000 0.975 139 G CA 1.394 46.445 45.100 -0.082 0.000 0.642 139 G HN 2.212 nan 8.290 nan 0.000 0.536 140 T N -2.342 112.306 114.554 0.157 0.000 2.936 140 T HA 0.643 4.990 4.350 -0.005 0.000 0.282 140 T C 1.545 176.365 174.700 0.200 0.000 1.003 140 T CA 0.227 62.425 62.100 0.162 0.000 1.005 140 T CB 1.607 70.519 68.868 0.073 0.000 1.097 140 T HN 0.522 nan 8.240 nan 0.000 0.532 141 K N 0.190 120.643 120.400 0.089 0.000 2.147 141 K HA -0.098 4.219 4.320 -0.005 0.000 0.205 141 K C 0.744 177.346 176.600 0.004 0.000 1.049 141 K CA 1.424 57.716 56.287 0.008 0.000 0.936 141 K CB -0.200 32.289 32.500 -0.018 0.000 0.722 141 K HN 0.435 nan 8.250 nan 0.000 0.446 142 D N -0.221 120.196 120.400 0.029 0.000 2.350 142 D HA -0.035 4.603 4.640 -0.005 0.000 0.213 142 D C -0.445 175.874 176.300 0.032 0.000 1.031 142 D CA 0.122 54.116 54.000 -0.010 0.000 0.861 142 D CB -0.122 40.646 40.800 -0.052 0.000 0.926 142 D HN 0.182 nan 8.370 nan 0.000 0.520 143 Y N 1.475 121.767 120.300 -0.013 0.000 2.544 143 Y HA 0.373 4.920 4.550 -0.005 0.000 0.330 143 Y C 0.800 176.698 175.900 -0.004 0.000 1.136 143 Y CA 0.372 58.479 58.100 0.011 0.000 1.417 143 Y CB 0.409 38.945 38.460 0.127 0.000 1.229 143 Y HN -0.056 nan 8.280 nan 0.000 0.532 144 G N 5.218 113.666 108.800 -0.587 0.000 2.706 144 G HA2 0.151 4.108 3.960 -0.005 0.000 0.307 144 G HA3 0.151 4.108 3.960 -0.005 0.000 0.307 144 G C -0.097 173.908 174.900 -1.491 0.000 1.307 144 G CA -0.698 43.898 45.100 -0.840 0.000 0.790 144 G HN 0.571 nan 8.290 nan 0.000 0.503 145 R N -1.047 118.509 120.500 -1.573 0.000 2.103 145 R HA -0.109 4.229 4.340 -0.005 0.000 0.242 145 R C 2.505 178.422 176.300 -0.638 0.000 1.142 145 R CA 2.047 57.414 56.100 -1.221 0.000 0.960 145 R CB -0.357 29.580 30.300 -0.606 0.000 0.858 145 R HN 0.352 nan 8.270 nan 0.000 0.439 146 L N 0.529 121.465 121.223 -0.478 0.000 2.056 146 L HA -0.103 4.234 4.340 -0.005 0.000 0.207 146 L C 1.937 178.662 176.870 -0.241 0.000 1.078 146 L CA 1.933 56.614 54.840 -0.265 0.000 0.749 146 L CB -0.475 41.373 42.059 -0.352 0.000 0.901 146 L HN 0.099 nan 8.230 nan 0.000 0.433 147 S N -0.710 114.774 115.700 -0.360 0.000 2.353 147 S HA -0.196 4.271 4.470 -0.005 0.000 0.222 147 S C 1.969 176.481 174.600 -0.147 0.000 1.035 147 S CA 1.678 59.735 58.200 -0.239 0.000 1.025 147 S CB -0.847 62.194 63.200 -0.265 0.000 0.902 147 S HN 0.364 nan 8.310 nan 0.000 0.440 148 V N 2.225 121.964 119.914 -0.292 0.000 2.358 148 V HA -0.135 3.982 4.120 -0.005 0.000 0.246 148 V C 2.737 178.873 176.094 0.070 0.000 1.047 148 V CA 1.524 63.779 62.300 -0.076 0.000 1.035 148 V CB -1.376 30.405 31.823 -0.070 0.000 0.658 148 V HN 0.555 nan 8.190 nan 0.000 0.452 149 A N -0.198 122.626 122.820 0.006 0.000 1.940 149 A HA -0.146 4.172 4.320 -0.005 0.000 0.219 149 A C 2.358 180.157 177.584 0.359 0.000 1.176 149 A CA 2.198 54.331 52.037 0.161 0.000 0.631 149 A CB -0.527 18.476 19.000 0.006 0.000 0.814 149 A HN 0.361 nan 8.150 nan 0.000 0.446 150 V N -0.698 119.370 119.914 0.257 0.000 2.331 150 V HA -0.209 3.909 4.120 -0.005 0.000 0.242 150 V C 2.489 178.684 176.094 0.168 0.000 1.034 150 V CA 1.894 64.307 62.300 0.188 0.000 1.027 150 V CB -0.850 30.999 31.823 0.043 0.000 0.667 150 V HN 0.604 nan 8.190 nan 0.000 0.457 151 Q N 0.603 120.492 119.800 0.149 0.000 2.291 151 Q HA -0.130 4.207 4.340 -0.005 0.000 0.205 151 Q C 2.317 178.473 176.000 0.260 0.000 0.970 151 Q CA 1.580 57.495 55.803 0.187 0.000 0.876 151 Q CB -0.201 28.644 28.738 0.178 0.000 0.935 151 Q HN 0.788 nan 8.270 nan 0.000 0.455 152 S N -0.043 115.784 115.700 0.211 0.000 2.481 152 S HA -0.040 4.428 4.470 -0.005 0.000 0.231 152 S C 1.575 176.334 174.600 0.265 0.000 0.996 152 S CA 0.481 58.803 58.200 0.203 0.000 0.942 152 S CB 0.123 63.431 63.200 0.181 0.000 0.768 152 S HN 0.278 nan 8.310 nan 0.000 0.520 153 R N 0.416 121.048 120.500 0.220 0.000 2.419 153 R HA 0.599 4.936 4.340 -0.005 0.000 0.235 153 R C 0.111 176.467 176.300 0.092 0.000 0.899 153 R CA 0.546 56.734 56.100 0.146 0.000 1.048 153 R CB 1.108 31.503 30.300 0.159 0.000 1.182 153 R HN 0.423 nan 8.270 nan 0.000 0.544 154 A N 0.635 123.529 122.820 0.123 0.000 2.605 154 A HA 0.343 4.660 4.320 -0.005 0.000 0.294 154 A C -1.909 175.740 177.584 0.107 0.000 1.062 154 A CA -0.958 51.127 52.037 0.079 0.000 0.682 154 A CB 1.274 20.317 19.000 0.073 0.000 1.278 154 A HN -0.038 nan 8.150 nan 0.000 0.410 155 D N 1.546 121.995 120.400 0.081 0.000 2.277 155 D HA 0.461 5.099 4.640 -0.005 0.000 0.249 155 D C 0.023 176.383 176.300 0.100 0.000 1.134 155 D CA 0.304 54.357 54.000 0.088 0.000 0.863 155 D CB 1.646 42.483 40.800 0.061 0.000 1.143 155 D HN 0.896 nan 8.370 nan 0.000 0.458 156 V N -0.370 119.604 119.914 0.100 0.000 2.789 156 V HA 0.826 4.943 4.120 -0.005 0.000 0.311 156 V C -0.667 175.480 176.094 0.089 0.000 1.073 156 V CA -0.953 61.406 62.300 0.100 0.000 0.921 156 V CB 2.262 34.135 31.823 0.083 0.000 1.009 156 V HN 0.649 nan 8.190 nan 0.000 0.426 157 E N 3.431 123.689 120.200 0.098 0.000 2.392 157 E HA 0.611 4.958 4.350 -0.005 0.000 0.279 157 E C -1.572 175.096 176.600 0.113 0.000 0.964 157 E CA -1.093 55.363 56.400 0.093 0.000 0.777 157 E CB 2.564 32.316 29.700 0.086 0.000 1.249 157 E HN 0.661 nan 8.360 nan 0.000 0.449 158 I N 3.106 123.746 120.570 0.117 0.000 2.379 158 I HA 0.034 4.201 4.170 -0.005 0.000 0.290 158 I C 0.985 177.185 176.117 0.137 0.000 1.063 158 I CA -0.304 61.086 61.300 0.149 0.000 1.351 158 I CB 1.260 39.365 38.000 0.175 0.000 1.410 158 I HN 0.529 nan 8.210 nan 0.000 0.505 159 V N 6.218 126.218 119.914 0.144 0.000 2.346 159 V HA 0.052 4.169 4.120 -0.005 0.000 0.244 159 V C 0.856 177.032 176.094 0.136 0.000 1.037 159 V CA 1.440 63.816 62.300 0.126 0.000 1.029 159 V CB -0.415 31.482 31.823 0.123 0.000 0.663 159 V HN 0.871 nan 8.190 nan 0.000 0.454 160 A N -0.878 122.044 122.820 0.171 0.000 2.594 160 A HA 0.555 4.872 4.320 -0.005 0.000 0.296 160 A C -0.792 176.911 177.584 0.199 0.000 1.061 160 A CA -0.631 51.521 52.037 0.192 0.000 0.689 160 A CB 1.271 20.421 19.000 0.250 0.000 1.280 160 A HN 0.087 nan 8.150 nan 0.000 0.406 161 K N 0.900 121.394 120.400 0.158 0.000 2.205 161 K HA 0.591 4.909 4.320 -0.005 0.000 0.279 161 K C -1.114 175.559 176.600 0.121 0.000 1.027 161 K CA -0.253 56.087 56.287 0.088 0.000 0.932 161 K CB 0.982 33.422 32.500 -0.100 0.000 1.032 161 K HN 0.469 nan 8.250 nan 0.000 0.466 162 V N 6.959 126.886 119.914 0.022 0.000 2.376 162 V HA 0.297 4.414 4.120 -0.005 0.000 0.287 162 V C -2.118 173.822 176.094 -0.257 0.000 1.015 162 V CA -1.982 60.077 62.300 -0.403 0.000 0.834 162 V CB 1.064 32.577 31.823 -0.517 0.000 1.001 162 V HN 0.836 nan 8.190 nan 0.000 0.428 163 P HA 0.230 nan 4.420 nan 0.000 0.272 163 P C -2.343 174.719 177.300 -0.395 0.000 1.230 163 P CA -1.610 61.108 63.100 -0.636 0.000 0.788 163 P CB 0.746 32.267 31.700 -0.298 0.000 0.949 164 P HA -0.182 nan 4.420 nan 0.000 0.217 164 P C 1.776 179.088 177.300 0.020 0.000 1.148 164 P CA 1.909 64.959 63.100 -0.083 0.000 0.828 164 P CB -0.454 31.146 31.700 -0.168 0.000 0.783 165 S N -0.461 115.197 115.700 -0.070 0.000 2.440 165 S HA -0.145 4.322 4.470 -0.005 0.000 0.238 165 S C 1.958 176.538 174.600 -0.032 0.000 1.010 165 S CA 1.149 59.340 58.200 -0.015 0.000 0.972 165 S CB -1.333 61.860 63.200 -0.011 0.000 0.774 165 S HN 0.148 nan 8.310 nan 0.000 0.501 166 A N 0.087 122.798 122.820 -0.181 0.000 2.168 166 A HA 0.422 4.739 4.320 -0.005 0.000 0.215 166 A C 0.404 177.699 177.584 -0.480 0.000 1.152 166 A CA 0.146 51.957 52.037 -0.377 0.000 0.716 166 A CB -0.410 18.115 19.000 -0.792 0.000 0.794 166 A HN 0.527 nan 8.150 nan 0.000 0.465 167 F N -3.206 116.736 119.950 -0.013 0.000 2.579 167 F HA 0.624 5.150 4.527 -0.002 0.000 0.324 167 F C -0.476 175.408 175.800 0.140 0.000 1.058 167 F CA -1.101 56.920 58.000 0.035 0.000 0.944 167 F CB 1.327 40.299 39.000 -0.048 0.000 1.245 167 F HN 0.049 nan 8.300 nan 0.000 0.477 168 Y N 2.129 122.593 120.300 0.274 0.000 2.433 168 Y HA 0.503 5.051 4.550 -0.003 0.000 0.337 168 Y C -2.803 173.239 175.900 0.237 0.000 1.026 168 Y CA -2.667 55.559 58.100 0.209 0.000 1.037 168 Y CB 2.073 40.637 38.460 0.173 0.000 1.245 168 Y HN 0.279 nan 8.280 nan 0.000 0.443 169 P HA 0.147 nan 4.420 nan 0.000 0.269 169 P C -1.098 176.007 177.300 -0.325 0.000 1.217 169 P CA 0.062 62.584 63.100 -0.962 0.000 0.783 169 P CB 0.394 31.711 31.700 -0.637 0.000 0.898 170 K N 2.536 122.808 120.400 -0.212 0.000 2.383 170 K HA 0.280 4.597 4.320 -0.005 0.000 0.286 170 K C -2.219 174.316 176.600 -0.108 0.000 1.051 170 K CA -1.205 55.051 56.287 -0.052 0.000 0.974 170 K CB -1.745 30.755 32.500 0.001 0.000 0.968 170 K HN 0.420 nan 8.250 nan 0.000 0.475 171 P HA 0.200 nan 4.420 nan 0.000 0.274 171 P C 0.154 177.365 177.300 -0.149 0.000 1.260 171 P CA -0.474 62.507 63.100 -0.198 0.000 0.793 171 P CB 0.651 32.156 31.700 -0.326 0.000 1.048 172 K N -0.473 119.835 120.400 -0.154 0.000 2.262 172 K HA 0.117 4.435 4.320 -0.005 0.000 0.200 172 K C 0.729 177.285 176.600 -0.074 0.000 1.049 172 K CA 0.634 56.861 56.287 -0.101 0.000 0.979 172 K CB -0.076 32.367 32.500 -0.095 0.000 0.773 172 K HN 0.356 nan 8.250 nan 0.000 0.474 173 V N -2.635 117.218 119.914 -0.102 0.000 3.126 173 V HA 0.406 4.523 4.120 -0.005 0.000 0.314 173 V C -0.542 175.547 176.094 -0.008 0.000 1.138 173 V CA -1.423 60.874 62.300 -0.005 0.000 1.034 173 V CB 0.815 32.640 31.823 0.002 0.000 1.075 173 V HN -0.079 nan 8.190 nan 0.000 0.442 174 Y N 0.793 121.081 120.300 -0.020 0.000 2.357 174 Y HA 0.553 5.100 4.550 -0.004 0.000 0.340 174 Y C 1.207 177.125 175.900 0.031 0.000 1.260 174 Y CA 0.848 58.936 58.100 -0.021 0.000 1.425 174 Y CB 1.119 39.503 38.460 -0.126 0.000 1.326 174 Y HN 0.855 nan 8.280 nan 0.000 0.580 175 S N 0.115 115.930 115.700 0.191 0.000 2.766 175 S HA 0.904 5.371 4.470 -0.005 0.000 0.307 175 S C -1.015 173.743 174.600 0.264 0.000 1.121 175 S CA -0.544 57.779 58.200 0.204 0.000 0.980 175 S CB 1.581 64.882 63.200 0.169 0.000 1.159 175 S HN 0.722 nan 8.310 nan 0.000 0.546 176 A N 0.845 123.838 122.820 0.288 0.000 2.488 176 A HA 0.699 5.016 4.320 -0.005 0.000 0.298 176 A C -1.168 176.574 177.584 0.264 0.000 1.044 176 A CA -0.635 51.579 52.037 0.295 0.000 0.693 176 A CB 0.582 19.830 19.000 0.414 0.000 1.272 176 A HN 0.681 nan 8.150 nan 0.000 0.402 177 I N 1.990 122.692 120.570 0.221 0.000 2.416 177 I HA 0.352 4.519 4.170 -0.005 0.000 0.288 177 I C -0.525 175.725 176.117 0.221 0.000 1.051 177 I CA -0.332 61.087 61.300 0.199 0.000 1.375 177 I CB 1.339 39.444 38.000 0.175 0.000 1.407 177 I HN 0.300 nan 8.210 nan 0.000 0.516 178 V N 7.068 127.135 119.914 0.255 0.000 2.448 178 V HA 0.310 4.427 4.120 -0.005 0.000 0.295 178 V C 0.010 176.229 176.094 0.209 0.000 1.025 178 V CA -0.863 61.592 62.300 0.257 0.000 0.859 178 V CB 1.789 33.831 31.823 0.364 0.000 0.988 178 V HN 0.618 nan 8.190 nan 0.000 0.431 179 K N 5.238 125.738 120.400 0.167 0.000 2.183 179 K HA 0.684 5.001 4.320 -0.005 0.000 0.274 179 K C -1.233 175.469 176.600 0.170 0.000 1.009 179 K CA -0.473 55.904 56.287 0.150 0.000 0.888 179 K CB 0.945 33.517 32.500 0.121 0.000 1.078 179 K HN 0.646 nan 8.250 nan 0.000 0.459 180 I N 4.283 124.979 120.570 0.210 0.000 2.447 180 I HA 0.252 4.419 4.170 -0.005 0.000 0.287 180 I C -0.613 175.685 176.117 0.301 0.000 1.023 180 I CA -0.738 60.719 61.300 0.261 0.000 1.083 180 I CB 1.898 40.110 38.000 0.354 0.000 1.245 180 I HN 0.482 nan 8.210 nan 0.000 0.434 181 K N 8.176 128.684 120.400 0.180 0.000 2.464 181 K HA 0.479 4.797 4.320 -0.005 0.000 0.252 181 K C -2.658 173.951 176.600 0.014 0.000 1.000 181 K CA -1.716 54.639 56.287 0.114 0.000 0.951 181 K CB 1.487 34.037 32.500 0.083 0.000 1.183 181 K HN 0.146 nan 8.250 nan 0.000 0.445 182 P HA -0.029 nan 4.420 nan 0.000 0.266 182 P C -1.041 176.198 177.300 -0.103 0.000 1.195 182 P CA -0.003 62.984 63.100 -0.190 0.000 0.768 182 P CB 0.439 31.870 31.700 -0.448 0.000 0.838 183 N N 1.968 120.627 118.700 -0.068 0.000 2.716 183 N HA 0.171 4.909 4.740 -0.005 0.000 0.253 183 N C 0.883 176.356 175.510 -0.060 0.000 1.170 183 N CA -0.258 52.754 53.050 -0.064 0.000 0.807 183 N CB 0.282 38.730 38.487 -0.066 0.000 1.183 183 N HN 0.119 nan 8.380 nan 0.000 0.524 184 K N 0.766 121.126 120.400 -0.066 0.000 2.360 184 K HA 0.026 4.343 4.320 -0.005 0.000 0.201 184 K C 1.557 178.125 176.600 -0.052 0.000 1.046 184 K CA 1.455 57.709 56.287 -0.054 0.000 0.945 184 K CB -0.476 31.990 32.500 -0.056 0.000 0.750 184 K HN 0.526 nan 8.250 nan 0.000 0.464 185 G N -0.342 108.418 108.800 -0.067 0.000 2.719 185 G HA2 0.190 4.148 3.960 -0.005 0.000 0.211 185 G HA3 0.190 4.148 3.960 -0.005 0.000 0.211 185 G C 1.919 176.755 174.900 -0.106 0.000 1.140 185 G CA 1.069 46.127 45.100 -0.071 0.000 0.790 185 G HN 0.694 nan 8.290 nan 0.000 0.529 186 K N 0.464 120.761 120.400 -0.171 0.000 2.009 186 K HA -0.052 4.265 4.320 -0.005 0.000 0.210 186 K C 2.068 178.434 176.600 -0.390 0.000 1.049 186 K CA 1.724 57.796 56.287 -0.357 0.000 0.929 186 K CB -0.990 31.176 32.500 -0.557 0.000 0.714 186 K HN 0.540 nan 8.250 nan 0.000 0.440 187 Y N -2.183 118.095 120.300 -0.036 0.000 2.535 187 Y HA 0.264 4.811 4.550 -0.005 0.000 0.266 187 Y C 1.185 177.038 175.900 -0.078 0.000 1.088 187 Y CA 0.448 58.518 58.100 -0.049 0.000 1.285 187 Y CB 0.118 38.545 38.460 -0.054 0.000 1.166 187 Y HN 0.738 nan 8.280 nan 0.000 0.525 188 H N 0.767 119.860 119.070 0.038 0.000 3.481 188 H HA -0.128 4.425 4.556 -0.005 0.000 0.291 188 H C -0.608 174.677 175.328 -0.071 0.000 0.790 188 H CA 0.092 56.128 56.048 -0.021 0.000 0.877 188 H CB -2.243 27.513 29.762 -0.010 0.000 1.460 188 H HN 0.382 nan 8.280 nan 0.000 0.317 189 I N 3.428 123.924 120.570 -0.124 0.000 2.339 189 I HA 0.222 4.389 4.170 -0.005 0.000 0.290 189 I C 1.465 177.500 176.117 -0.136 0.000 0.994 189 I CA -0.280 60.896 61.300 -0.207 0.000 1.191 189 I CB 1.774 39.565 38.000 -0.348 0.000 1.343 189 I HN 0.855 nan 8.210 nan 0.000 0.458 190 E N 4.269 124.392 120.200 -0.128 0.000 2.077 190 E HA -0.105 4.242 4.350 -0.005 0.000 0.193 190 E C 0.316 176.767 176.600 -0.248 0.000 0.989 190 E CA 1.250 57.571 56.400 -0.131 0.000 0.800 190 E CB 0.269 29.919 29.700 -0.083 0.000 0.746 190 E HN 0.561 nan 8.360 nan 0.000 0.452 191 N N -0.585 117.934 118.700 -0.302 0.000 2.616 191 N HA -0.012 4.726 4.740 -0.005 0.000 0.281 191 N C -0.271 175.199 175.510 -0.066 0.000 1.145 191 N CA -0.081 52.781 53.050 -0.314 0.000 0.919 191 N CB 1.067 39.048 38.487 -0.844 0.000 1.509 191 N HN -0.088 nan 8.380 nan 0.000 0.537 192 E N 1.924 122.126 120.200 0.003 0.000 2.077 192 E HA -0.135 4.212 4.350 -0.005 0.000 0.193 192 E C 0.755 177.441 176.600 0.144 0.000 0.989 192 E CA 1.240 57.705 56.400 0.108 0.000 0.800 192 E CB 0.196 29.941 29.700 0.075 0.000 0.746 192 E HN 0.565 nan 8.360 nan 0.000 0.452 193 N N 0.614 119.369 118.700 0.092 0.000 2.084 193 N HA -0.147 4.590 4.740 -0.005 0.000 0.190 193 N C 1.679 177.271 175.510 0.137 0.000 1.030 193 N CA 0.761 53.867 53.050 0.094 0.000 0.849 193 N CB -0.635 37.904 38.487 0.086 0.000 1.012 193 N HN 0.147 nan 8.380 nan 0.000 0.423 194 F N 0.506 120.474 119.950 0.030 0.000 2.146 194 F HA -0.098 4.427 4.527 -0.005 0.000 0.298 194 F C 2.167 178.080 175.800 0.188 0.000 1.096 194 F CA 0.780 58.841 58.000 0.100 0.000 1.275 194 F CB -0.298 38.731 39.000 0.049 0.000 1.008 194 F HN -0.067 nan 8.300 nan 0.000 0.480 195 F N 1.576 121.582 119.950 0.095 0.000 2.102 195 F HA -0.211 4.313 4.527 -0.005 0.000 0.298 195 F C 2.136 177.956 175.800 0.033 0.000 1.105 195 F CA 2.102 60.135 58.000 0.054 0.000 1.239 195 F CB -0.888 38.140 39.000 0.047 0.000 0.991 195 F HN -0.065 nan 8.300 nan 0.000 0.474 196 D N 0.372 120.721 120.400 -0.085 0.000 2.123 196 D HA -0.178 4.459 4.640 -0.005 0.000 0.196 196 D C 1.914 178.099 176.300 -0.190 0.000 0.992 196 D CA 1.645 55.523 54.000 -0.205 0.000 0.833 196 D CB -0.573 40.168 40.800 -0.099 0.000 0.954 196 D HN 0.333 nan 8.370 nan 0.000 0.455 197 D N -0.352 119.964 120.400 -0.140 0.000 2.117 197 D HA -0.131 4.506 4.640 -0.005 0.000 0.197 197 D C 1.860 178.055 176.300 -0.176 0.000 0.987 197 D CA 0.374 54.286 54.000 -0.147 0.000 0.829 197 D CB -0.506 40.216 40.800 -0.130 0.000 0.961 197 D HN 0.205 nan 8.370 nan 0.000 0.460 198 F N 1.282 120.981 119.950 -0.418 0.000 2.102 198 F HA -0.128 4.396 4.527 -0.005 0.000 0.298 198 F C 2.184 177.853 175.800 -0.218 0.000 1.105 198 F CA 1.096 58.895 58.000 -0.336 0.000 1.239 198 F CB -0.155 38.639 39.000 -0.344 0.000 0.991 198 F HN -0.122 nan 8.300 nan 0.000 0.474 199 L N -0.100 121.074 121.223 -0.083 0.000 2.042 199 L HA -0.250 4.087 4.340 -0.005 0.000 0.210 199 L C 2.703 179.547 176.870 -0.044 0.000 1.076 199 L CA 1.655 56.446 54.840 -0.083 0.000 0.749 199 L CB -0.693 41.181 42.059 -0.309 0.000 0.893 199 L HN 0.118 nan 8.230 nan 0.000 0.432 200 R N -0.198 120.228 120.500 -0.123 0.000 2.081 200 R HA -0.168 4.169 4.340 -0.005 0.000 0.235 200 R C 2.353 178.595 176.300 -0.097 0.000 1.131 200 R CA 1.432 57.472 56.100 -0.100 0.000 0.960 200 R CB -0.202 30.031 30.300 -0.112 0.000 0.856 200 R HN 0.370 nan 8.270 nan 0.000 0.436 201 A N 1.439 124.173 122.820 -0.145 0.000 1.855 201 A HA -0.154 4.163 4.320 -0.005 0.000 0.215 201 A C 2.151 179.640 177.584 -0.158 0.000 1.191 201 A CA 1.652 53.606 52.037 -0.140 0.000 0.613 201 A CB -0.705 18.187 19.000 -0.180 0.000 0.829 201 A HN 0.540 nan 8.150 nan 0.000 0.442 202 I N -4.597 115.776 120.570 -0.328 0.000 2.252 202 I HA -0.110 4.057 4.170 -0.005 0.000 0.245 202 I C 1.978 177.884 176.117 -0.353 0.000 1.102 202 I CA 1.632 62.694 61.300 -0.395 0.000 1.385 202 I CB -0.543 37.089 38.000 -0.614 0.000 1.064 202 I HN 0.101 nan 8.210 nan 0.000 0.414 203 F N 1.473 121.332 119.950 -0.151 0.000 2.802 203 F HA 0.080 4.604 4.527 -0.004 0.000 0.300 203 F C 2.388 178.081 175.800 -0.179 0.000 1.168 203 F CA 0.701 58.617 58.000 -0.139 0.000 1.433 203 F CB -0.538 38.364 39.000 -0.162 0.000 1.115 203 F HN 0.145 nan 8.300 nan 0.000 0.582 204 Q N -0.780 118.947 119.800 -0.122 0.000 2.488 204 Q HA -0.051 4.286 4.340 -0.005 0.000 0.211 204 Q C -0.065 175.497 176.000 -0.730 0.000 0.967 204 Q CA 0.808 56.384 55.803 -0.377 0.000 0.926 204 Q CB 0.053 28.536 28.738 -0.424 0.000 0.992 204 Q HN 0.451 nan 8.270 nan 0.000 0.506 205 H N -1.019 118.013 119.070 -0.064 0.000 2.597 205 H HA 0.138 4.692 4.556 -0.004 0.000 0.225 205 H C 0.338 175.624 175.328 -0.071 0.000 1.422 205 H CA -0.104 55.906 56.048 -0.064 0.000 1.335 205 H CB 0.399 30.114 29.762 -0.079 0.000 1.783 205 H HN 0.211 nan 8.280 nan 0.000 0.513 206 R N -0.008 120.505 120.500 0.022 0.000 2.237 206 R HA -0.080 4.258 4.340 -0.005 0.000 0.219 206 R C 0.775 177.161 176.300 0.143 0.000 1.080 206 R CA 1.447 57.574 56.100 0.044 0.000 0.995 206 R CB 0.081 30.492 30.300 0.186 0.000 0.875 206 R HN 0.012 nan 8.270 nan 0.000 0.462 207 N N 0.268 119.022 118.700 0.090 0.000 2.270 207 N HA 0.072 4.810 4.740 -0.005 0.000 0.198 207 N C -0.791 174.794 175.510 0.125 0.000 1.117 207 N CA -0.120 53.010 53.050 0.133 0.000 0.845 207 N CB 0.446 38.939 38.487 0.011 0.000 0.980 207 N HN 0.191 nan 8.380 nan 0.000 0.486 208 K N -0.239 120.211 120.400 0.083 0.000 2.168 208 K HA 0.293 4.610 4.320 -0.005 0.000 0.239 208 K C 0.123 176.724 176.600 0.002 0.000 0.999 208 K CA -0.761 55.544 56.287 0.030 0.000 0.900 208 K CB 1.184 33.681 32.500 -0.006 0.000 1.111 208 K HN 0.144 nan 8.250 nan 0.000 0.452 209 S N -0.380 115.303 115.700 -0.028 0.000 2.573 209 S HA -0.008 4.460 4.470 -0.005 0.000 0.277 209 S C 1.416 175.963 174.600 -0.087 0.000 1.346 209 S CA -0.740 57.428 58.200 -0.054 0.000 1.034 209 S CB 0.777 63.944 63.200 -0.056 0.000 0.879 209 S HN 0.351 nan 8.310 nan 0.000 0.528 210 V N 2.641 122.495 119.914 -0.100 0.000 2.332 210 V HA -0.189 3.928 4.120 -0.005 0.000 0.248 210 V C 2.903 178.911 176.094 -0.143 0.000 1.055 210 V CA 2.366 64.584 62.300 -0.136 0.000 1.038 210 V CB -1.123 30.646 31.823 -0.090 0.000 0.651 210 V HN 0.968 nan 8.190 nan 0.000 0.450 211 R N 0.183 120.618 120.500 -0.109 0.000 2.094 211 R HA -0.222 4.116 4.340 -0.005 0.000 0.239 211 R C 2.438 178.671 176.300 -0.111 0.000 1.137 211 R CA 2.062 58.100 56.100 -0.103 0.000 0.943 211 R CB -0.209 30.044 30.300 -0.078 0.000 0.850 211 R HN 0.465 nan 8.270 nan 0.000 0.433 212 K N -0.424 119.909 120.400 -0.111 0.000 2.097 212 K HA -0.057 4.260 4.320 -0.005 0.000 0.205 212 K C 2.107 178.584 176.600 -0.206 0.000 1.050 212 K CA 1.090 57.298 56.287 -0.133 0.000 0.938 212 K CB -0.094 32.339 32.500 -0.113 0.000 0.718 212 K HN 0.234 nan 8.250 nan 0.000 0.442 213 A N 1.670 124.371 122.820 -0.198 0.000 1.883 213 A HA -0.163 4.154 4.320 -0.005 0.000 0.217 213 A C 2.130 179.602 177.584 -0.186 0.000 1.186 213 A CA 1.354 53.262 52.037 -0.216 0.000 0.624 213 A CB -0.699 18.228 19.000 -0.122 0.000 0.822 213 A HN 0.162 nan 8.150 nan 0.000 0.444 214 L N -0.724 120.391 121.223 -0.180 0.000 2.083 214 L HA -0.164 4.173 4.340 -0.005 0.000 0.209 214 L C 2.470 179.302 176.870 -0.064 0.000 1.083 214 L CA 1.137 55.894 54.840 -0.137 0.000 0.752 214 L CB -0.463 41.504 42.059 -0.154 0.000 0.899 214 L HN 0.398 nan 8.230 nan 0.000 0.433 215 I N -0.402 120.118 120.570 -0.084 0.000 2.202 215 I HA -0.261 3.906 4.170 -0.005 0.000 0.242 215 I C 2.062 178.133 176.117 -0.076 0.000 1.091 215 I CA 1.103 62.371 61.300 -0.053 0.000 1.368 215 I CB -0.374 37.591 38.000 -0.059 0.000 1.058 215 I HN 0.215 nan 8.210 nan 0.000 0.410 216 D N 0.530 120.822 120.400 -0.179 0.000 2.123 216 D HA -0.126 4.511 4.640 -0.005 0.000 0.196 216 D C 1.705 177.967 176.300 -0.062 0.000 0.992 216 D CA 1.301 55.165 54.000 -0.227 0.000 0.833 216 D CB -0.077 40.317 40.800 -0.676 0.000 0.954 216 D HN 0.102 nan 8.370 nan 0.000 0.455 217 S N -0.423 115.269 115.700 -0.014 0.000 2.561 217 S HA 0.043 4.511 4.470 -0.005 0.000 0.245 217 S C 1.638 176.268 174.600 0.050 0.000 1.001 217 S CA -0.016 58.232 58.200 0.080 0.000 1.002 217 S CB 0.239 63.517 63.200 0.129 0.000 0.805 217 S HN 0.254 nan 8.310 nan 0.000 0.458 218 S N 1.860 117.594 115.700 0.057 0.000 2.400 218 S HA -0.184 4.284 4.470 -0.005 0.000 0.232 218 S C 2.044 176.723 174.600 0.132 0.000 1.025 218 S CA 1.360 59.632 58.200 0.121 0.000 0.993 218 S CB -0.603 62.676 63.200 0.131 0.000 0.808 218 S HN 0.592 nan 8.310 nan 0.000 0.478 219 K N 1.413 121.859 120.400 0.076 0.000 2.211 219 K HA 0.049 4.366 4.320 -0.005 0.000 0.203 219 K C 1.933 178.549 176.600 0.026 0.000 1.050 219 K CA 1.403 57.718 56.287 0.045 0.000 0.945 219 K CB -0.930 31.587 32.500 0.028 0.000 0.732 219 K HN 0.597 nan 8.250 nan 0.000 0.451 220 E N 0.155 120.373 120.200 0.029 0.000 2.204 220 E HA -0.043 4.305 4.350 -0.005 0.000 0.195 220 E C 1.565 178.173 176.600 0.012 0.000 0.990 220 E CA 0.895 57.297 56.400 0.004 0.000 0.821 220 E CB 0.022 29.712 29.700 -0.018 0.000 0.750 220 E HN 0.609 nan 8.360 nan 0.000 0.477 221 L N 0.821 122.086 121.223 0.070 0.000 2.667 221 L HA 0.120 4.458 4.340 -0.005 0.000 0.232 221 L C -0.185 176.695 176.870 0.017 0.000 1.138 221 L CA -0.150 54.773 54.840 0.139 0.000 0.921 221 L CB -0.115 42.144 42.059 0.334 0.000 1.180 221 L HN -0.011 nan 8.230 nan 0.000 0.487 222 N N -0.727 117.936 118.700 -0.062 0.000 2.754 222 N HA -0.225 4.512 4.740 -0.005 0.000 0.248 222 N C -1.008 174.236 175.510 -0.443 0.000 1.093 222 N CA 0.936 53.855 53.050 -0.218 0.000 0.699 222 N CB -1.605 36.730 38.487 -0.254 0.000 1.016 222 N HN 0.301 nan 8.380 nan 0.000 0.552 223 Y N 0.322 120.654 120.300 0.053 0.000 2.524 223 Y HA 0.399 4.946 4.550 -0.005 0.000 0.344 223 Y C 0.997 176.923 175.900 0.043 0.000 1.012 223 Y CA -1.183 56.949 58.100 0.053 0.000 1.068 223 Y CB 1.015 39.524 38.460 0.081 0.000 1.249 223 Y HN 0.123 nan 8.280 nan 0.000 0.468 224 N N 0.023 118.841 118.700 0.197 0.000 2.379 224 N HA 0.287 5.024 4.740 -0.005 0.000 0.260 224 N C 0.825 176.406 175.510 0.117 0.000 1.254 224 N CA 0.056 53.177 53.050 0.119 0.000 0.958 224 N CB 0.556 39.091 38.487 0.080 0.000 1.208 224 N HN 0.677 nan 8.380 nan 0.000 0.532 225 K N -0.266 120.178 120.400 0.072 0.000 2.097 225 K HA -0.119 4.198 4.320 -0.005 0.000 0.205 225 K C 1.269 177.897 176.600 0.048 0.000 1.050 225 K CA 1.956 58.274 56.287 0.051 0.000 0.938 225 K CB -1.151 31.364 32.500 0.026 0.000 0.718 225 K HN 0.759 nan 8.250 nan 0.000 0.442 226 D N 0.200 120.630 120.400 0.049 0.000 2.123 226 D HA -0.111 4.526 4.640 -0.005 0.000 0.200 226 D C 1.859 178.191 176.300 0.054 0.000 0.976 226 D CA 1.044 55.070 54.000 0.043 0.000 0.831 226 D CB -0.161 40.662 40.800 0.038 0.000 0.974 226 D HN 0.647 nan 8.370 nan 0.000 0.469 227 E N 0.283 120.529 120.200 0.077 0.000 2.070 227 E HA -0.215 4.132 4.350 -0.005 0.000 0.197 227 E C 1.992 178.625 176.600 0.055 0.000 1.004 227 E CA 1.104 57.557 56.400 0.089 0.000 0.805 227 E CB -0.106 29.695 29.700 0.168 0.000 0.744 227 E HN 0.065 nan 8.360 nan 0.000 0.451 228 M N 1.272 120.913 119.600 0.069 0.000 2.159 228 M HA -0.157 4.320 4.480 -0.005 0.000 0.263 228 M C 1.943 178.271 176.300 0.046 0.000 1.063 228 M CA 1.633 56.961 55.300 0.046 0.000 1.110 228 M CB -0.073 32.580 32.600 0.088 0.000 1.374 228 M HN -0.156 nan 8.290 nan 0.000 0.411 229 K N -0.300 120.123 120.400 0.038 0.000 2.009 229 K HA -0.273 4.044 4.320 -0.005 0.000 0.210 229 K C 2.119 178.744 176.600 0.043 0.000 1.049 229 K CA 2.004 58.309 56.287 0.028 0.000 0.929 229 K CB -0.186 32.326 32.500 0.020 0.000 0.714 229 K HN 0.228 nan 8.250 nan 0.000 0.440 230 K N 1.115 121.546 120.400 0.051 0.000 2.097 230 K HA -0.045 4.272 4.320 -0.005 0.000 0.205 230 K C 1.898 178.561 176.600 0.106 0.000 1.050 230 K CA 1.165 57.492 56.287 0.066 0.000 0.938 230 K CB -0.227 32.307 32.500 0.058 0.000 0.718 230 K HN 0.203 nan 8.250 nan 0.000 0.442 231 I N 0.509 121.145 120.570 0.109 0.000 2.151 231 I HA -0.322 3.845 4.170 -0.005 0.000 0.243 231 I C 2.035 178.303 176.117 0.251 0.000 1.080 231 I CA 1.408 62.829 61.300 0.203 0.000 1.339 231 I CB -0.198 37.857 38.000 0.091 0.000 1.039 231 I HN 0.155 nan 8.210 nan 0.000 0.409 232 L N -0.141 121.172 121.223 0.151 0.000 2.156 232 L HA -0.156 4.181 4.340 -0.005 0.000 0.208 232 L C 2.410 179.319 176.870 0.065 0.000 1.095 232 L CA 1.052 55.957 54.840 0.109 0.000 0.770 232 L CB -0.522 41.554 42.059 0.030 0.000 0.914 232 L HN 0.246 nan 8.230 nan 0.000 0.439 233 E N 0.257 120.493 120.200 0.059 0.000 2.038 233 E HA -0.232 4.115 4.350 -0.005 0.000 0.195 233 E C 1.739 178.369 176.600 0.050 0.000 1.000 233 E CA 1.524 57.946 56.400 0.036 0.000 0.803 233 E CB -0.055 29.669 29.700 0.040 0.000 0.750 233 E HN 0.439 nan 8.360 nan 0.000 0.448 234 D N 0.259 120.733 120.400 0.123 0.000 2.104 234 D HA -0.172 4.465 4.640 -0.005 0.000 0.194 234 D C 1.688 178.028 176.300 0.067 0.000 0.994 234 D CA 0.799 54.917 54.000 0.196 0.000 0.830 234 D CB -0.387 40.657 40.800 0.407 0.000 0.959 234 D HN 0.069 nan 8.370 nan 0.000 0.452 235 F N 1.438 121.156 119.950 -0.386 0.000 2.102 235 F HA -0.106 4.418 4.527 -0.005 0.000 0.298 235 F C 2.218 177.767 175.800 -0.419 0.000 1.105 235 F CA 0.782 58.244 58.000 -0.897 0.000 1.239 235 F CB -0.753 37.794 39.000 -0.755 0.000 0.991 235 F HN -0.078 nan 8.300 nan 0.000 0.474 236 L N 0.618 121.654 121.223 -0.312 0.000 2.187 236 L HA -0.254 4.083 4.340 -0.005 0.000 0.213 236 L C 1.656 178.382 176.870 -0.240 0.000 1.100 236 L CA 1.652 56.297 54.840 -0.326 0.000 0.765 236 L CB -0.637 41.316 42.059 -0.177 0.000 0.904 236 L HN 0.104 nan 8.230 nan 0.000 0.437 237 N N -0.709 117.902 118.700 -0.149 0.000 2.521 237 N HA -0.080 4.657 4.740 -0.005 0.000 0.188 237 N C 1.623 177.088 175.510 -0.074 0.000 1.146 237 N CA 1.185 54.186 53.050 -0.082 0.000 0.893 237 N CB -0.089 38.387 38.487 -0.018 0.000 0.975 237 N HN 0.589 nan 8.380 nan 0.000 0.451 238 T N -1.547 112.926 114.554 -0.135 0.000 2.809 238 T HA -0.036 4.311 4.350 -0.005 0.000 0.260 238 T C 0.732 175.376 174.700 -0.092 0.000 1.039 238 T CA 0.510 62.564 62.100 -0.077 0.000 1.141 238 T CB -0.093 68.739 68.868 -0.060 0.000 0.869 238 T HN 0.392 nan 8.240 nan 0.000 0.437 239 N N -0.148 118.453 118.700 -0.165 0.000 2.825 239 N HA 0.394 5.132 4.740 -0.005 0.000 0.253 239 N C 0.662 176.084 175.510 -0.147 0.000 1.426 239 N CA -0.212 52.764 53.050 -0.124 0.000 0.851 239 N CB 1.178 39.611 38.487 -0.090 0.000 1.470 239 N HN 0.002 nan 8.380 nan 0.000 0.517 240 S N -0.705 114.934 115.700 -0.103 0.000 2.402 240 S HA -0.117 4.351 4.470 -0.005 0.000 0.229 240 S C 1.144 175.682 174.600 -0.104 0.000 1.021 240 S CA 0.950 59.092 58.200 -0.096 0.000 0.974 240 S CB -0.507 62.653 63.200 -0.066 0.000 0.800 240 S HN 0.600 nan 8.310 nan 0.000 0.484 241 E N 1.663 121.804 120.200 -0.098 0.000 2.058 241 E HA -0.046 4.302 4.350 -0.005 0.000 0.194 241 E C 2.002 178.525 176.600 -0.128 0.000 0.997 241 E CA 1.153 57.498 56.400 -0.091 0.000 0.801 241 E CB -0.424 29.236 29.700 -0.066 0.000 0.746 241 E HN 0.431 nan 8.360 nan 0.000 0.450 242 I N 1.001 121.447 120.570 -0.206 0.000 2.179 242 I HA -0.261 3.907 4.170 -0.005 0.000 0.242 242 I C 2.276 178.231 176.117 -0.271 0.000 1.088 242 I CA 1.322 62.428 61.300 -0.324 0.000 1.357 242 I CB -1.014 36.583 38.000 -0.673 0.000 1.051 242 I HN 0.178 nan 8.210 nan 0.000 0.409 243 K N 1.250 121.511 120.400 -0.232 0.000 2.001 243 K HA -0.240 4.078 4.320 -0.005 0.000 0.214 243 K C 1.828 178.354 176.600 -0.123 0.000 1.050 243 K CA 2.100 58.286 56.287 -0.170 0.000 0.934 243 K CB -0.060 32.359 32.500 -0.135 0.000 0.718 243 K HN 0.253 nan 8.250 nan 0.000 0.443 244 N N 0.907 119.546 118.700 -0.103 0.000 2.223 244 N HA -0.133 4.604 4.740 -0.005 0.000 0.185 244 N C 1.871 177.337 175.510 -0.074 0.000 1.016 244 N CA 0.988 53.990 53.050 -0.079 0.000 0.863 244 N CB -0.234 38.214 38.487 -0.066 0.000 0.983 244 N HN 0.239 nan 8.380 nan 0.000 0.429 245 L N 0.847 122.024 121.223 -0.077 0.000 2.005 245 L HA -0.067 4.271 4.340 -0.005 0.000 0.207 245 L C 2.208 179.047 176.870 -0.051 0.000 1.072 245 L CA 0.982 55.791 54.840 -0.053 0.000 0.744 245 L CB -0.520 41.520 42.059 -0.031 0.000 0.895 245 L HN 0.179 nan 8.230 nan 0.000 0.433 246 I N -3.077 117.451 120.570 -0.070 0.000 2.676 246 I HA -0.119 4.048 4.170 -0.005 0.000 0.259 246 I C 1.740 177.814 176.117 -0.072 0.000 1.194 246 I CA 1.187 62.448 61.300 -0.064 0.000 1.473 246 I CB -0.410 37.543 38.000 -0.078 0.000 1.096 246 I HN 0.201 nan 8.210 nan 0.000 0.443 247 N N 1.286 119.942 118.700 -0.074 0.000 2.494 247 N HA -0.033 4.705 4.740 -0.005 0.000 0.182 247 N C 0.588 176.060 175.510 -0.063 0.000 1.076 247 N CA 0.534 53.544 53.050 -0.066 0.000 0.908 247 N CB -0.186 38.263 38.487 -0.064 0.000 0.967 247 N HN 0.551 nan 8.380 nan 0.000 0.449 248 E N 1.264 121.423 120.200 -0.069 0.000 2.319 248 E HA 0.152 4.499 4.350 -0.005 0.000 0.268 248 E C -0.401 176.148 176.600 -0.085 0.000 1.050 248 E CA -0.480 55.872 56.400 -0.080 0.000 0.878 248 E CB 0.735 30.382 29.700 -0.089 0.000 1.066 248 E HN -0.101 nan 8.360 nan 0.000 0.406 249 K N 2.636 122.976 120.400 -0.099 0.000 2.448 249 K HA 0.020 4.337 4.320 -0.005 0.000 0.278 249 K C 1.001 177.541 176.600 -0.099 0.000 1.009 249 K CA -0.178 56.070 56.287 -0.065 0.000 0.995 249 K CB 0.772 33.262 32.500 -0.017 0.000 0.917 249 K HN 0.383 nan 8.250 nan 0.000 0.481 250 V N 3.463 123.350 119.914 -0.045 0.000 2.250 250 V HA -0.321 3.796 4.120 -0.005 0.000 0.250 250 V C 1.922 177.999 176.094 -0.029 0.000 1.060 250 V CA 2.276 64.490 62.300 -0.143 0.000 1.030 250 V CB -0.765 30.863 31.823 -0.326 0.000 0.643 250 V HN 0.847 nan 8.190 nan 0.000 0.445 251 F N 0.659 120.628 119.950 0.031 0.000 2.546 251 F HA 0.046 4.570 4.527 -0.005 0.000 0.298 251 F C 1.865 177.833 175.800 0.281 0.000 1.120 251 F CA 1.012 59.193 58.000 0.302 0.000 1.456 251 F CB -0.705 38.468 39.000 0.288 0.000 1.088 251 F HN 0.026 nan 8.300 nan 0.000 0.572 252 K N 0.280 120.359 120.400 -0.534 0.000 2.361 252 K HA 0.145 4.462 4.320 -0.005 0.000 0.196 252 K C 0.129 176.608 176.600 -0.203 0.000 1.039 252 K CA -0.097 55.881 56.287 -0.514 0.000 1.001 252 K CB 0.018 32.153 32.500 -0.609 0.000 0.795 252 K HN 0.192 nan 8.250 nan 0.000 0.495 253 L N 2.138 123.329 121.223 -0.054 0.000 2.416 253 L HA -0.011 4.326 4.340 -0.005 0.000 0.272 253 L C 0.719 177.642 176.870 0.088 0.000 1.161 253 L CA 0.239 55.093 54.840 0.023 0.000 0.845 253 L CB 0.930 43.031 42.059 0.070 0.000 1.119 253 L HN 0.075 nan 8.230 nan 0.000 0.464 254 S N 1.964 117.682 115.700 0.029 0.000 2.600 254 S HA 0.187 4.654 4.470 -0.005 0.000 0.265 254 S C 1.372 176.046 174.600 0.124 0.000 1.325 254 S CA -0.734 57.487 58.200 0.035 0.000 1.002 254 S CB 0.854 64.058 63.200 0.006 0.000 0.921 254 S HN 0.329 nan 8.310 nan 0.000 0.554 255 V N 1.948 121.930 119.914 0.114 0.000 2.282 255 V HA -0.223 3.894 4.120 -0.005 0.000 0.249 255 V C 2.755 178.692 176.094 -0.262 0.000 1.057 255 V CA 2.430 64.713 62.300 -0.028 0.000 1.032 255 V CB -1.165 30.575 31.823 -0.138 0.000 0.645 255 V HN 1.038 nan 8.190 nan 0.000 0.447 256 K N -0.071 120.170 120.400 -0.265 0.000 2.044 256 K HA -0.282 4.036 4.320 -0.005 0.000 0.210 256 K C 1.878 178.470 176.600 -0.013 0.000 1.049 256 K CA 2.286 58.505 56.287 -0.113 0.000 0.927 256 K CB -0.315 32.284 32.500 0.165 0.000 0.713 256 K HN 0.466 nan 8.250 nan 0.000 0.443 257 D N 0.543 120.959 120.400 0.025 0.000 2.117 257 D HA -0.130 4.507 4.640 -0.005 0.000 0.197 257 D C 1.951 178.301 176.300 0.083 0.000 0.987 257 D CA 1.141 55.172 54.000 0.051 0.000 0.829 257 D CB -0.125 40.702 40.800 0.045 0.000 0.961 257 D HN 0.329 nan 8.370 nan 0.000 0.460 258 I N 0.282 120.925 120.570 0.121 0.000 2.315 258 I HA -0.205 3.963 4.170 -0.005 0.000 0.248 258 I C 2.369 178.597 176.117 0.185 0.000 1.117 258 I CA 0.485 61.915 61.300 0.216 0.000 1.404 258 I CB -0.095 38.095 38.000 0.317 0.000 1.071 258 I HN -0.114 nan 8.210 nan 0.000 0.419 259 V N 1.178 121.152 119.914 0.100 0.000 2.270 259 V HA -0.259 3.858 4.120 -0.005 0.000 0.245 259 V C 2.158 178.256 176.094 0.006 0.000 1.043 259 V CA 1.960 64.261 62.300 0.001 0.000 1.014 259 V CB -0.808 30.918 31.823 -0.161 0.000 0.645 259 V HN 0.436 nan 8.190 nan 0.000 0.447 260 N N 0.021 118.741 118.700 0.033 0.000 2.166 260 N HA -0.133 4.605 4.740 -0.005 0.000 0.186 260 N C 1.597 177.155 175.510 0.080 0.000 1.019 260 N CA 1.161 54.245 53.050 0.057 0.000 0.856 260 N CB -0.491 38.033 38.487 0.062 0.000 0.993 260 N HN 0.358 nan 8.380 nan 0.000 0.426 261 L N 1.049 122.319 121.223 0.077 0.000 2.027 261 L HA -0.087 4.250 4.340 -0.005 0.000 0.206 261 L C 2.295 179.196 176.870 0.052 0.000 1.074 261 L CA 1.557 56.468 54.840 0.119 0.000 0.745 261 L CB -0.979 41.168 42.059 0.147 0.000 0.898 261 L HN 0.234 nan 8.230 nan 0.000 0.433 262 S N -1.056 114.501 115.700 -0.239 0.000 2.383 262 S HA -0.152 4.315 4.470 -0.005 0.000 0.227 262 S C 1.878 176.548 174.600 0.116 0.000 1.026 262 S CA 1.068 59.031 58.200 -0.396 0.000 0.981 262 S CB -0.816 62.038 63.200 -0.577 0.000 0.818 262 S HN 0.494 nan 8.310 nan 0.000 0.472 263 N N 2.010 120.764 118.700 0.090 0.000 2.043 263 N HA -0.078 4.659 4.740 -0.005 0.000 0.193 263 N C 1.799 177.413 175.510 0.174 0.000 1.037 263 N CA 1.818 54.937 53.050 0.114 0.000 0.851 263 N CB -0.565 37.962 38.487 0.065 0.000 1.027 263 N HN 0.662 nan 8.380 nan 0.000 0.422 264 E N -0.692 119.640 120.200 0.220 0.000 2.110 264 E HA -0.133 4.214 4.350 -0.005 0.000 0.193 264 E C 1.517 178.350 176.600 0.387 0.000 0.988 264 E CA 0.513 57.106 56.400 0.321 0.000 0.804 264 E CB -0.133 29.791 29.700 0.372 0.000 0.745 264 E HN 0.224 nan 8.360 nan 0.000 0.458 265 F N 0.299 120.291 119.950 0.070 0.000 2.146 265 F HA -0.193 4.332 4.527 -0.005 0.000 0.298 265 F C 2.097 177.769 175.800 -0.212 0.000 1.096 265 F CA 1.069 58.866 58.000 -0.337 0.000 1.275 265 F CB -0.633 38.259 39.000 -0.181 0.000 1.008 265 F HN 0.029 nan 8.300 nan 0.000 0.480 266 Y N 1.237 121.295 120.300 -0.403 0.000 2.128 266 Y HA -0.236 4.311 4.550 -0.004 0.000 0.284 266 Y C 2.604 178.251 175.900 -0.421 0.000 1.154 266 Y CA 2.183 59.787 58.100 -0.826 0.000 1.149 266 Y CB -0.486 37.523 38.460 -0.752 0.000 0.976 266 Y HN -0.039 nan 8.280 nan 0.000 0.505 267 R N -1.193 119.203 120.500 -0.173 0.000 2.096 267 R HA -0.176 4.161 4.340 -0.005 0.000 0.235 267 R C 2.231 178.448 176.300 -0.139 0.000 1.127 267 R CA 1.595 57.605 56.100 -0.151 0.000 0.968 267 R CB -0.853 29.470 30.300 0.038 0.000 0.861 267 R HN 0.425 nan 8.270 nan 0.000 0.440 268 F N 1.661 121.507 119.950 -0.173 0.000 2.134 268 F HA -0.153 4.371 4.527 -0.005 0.000 0.299 268 F C 1.870 177.513 175.800 -0.262 0.000 1.097 268 F CA 1.419 59.344 58.000 -0.125 0.000 1.264 268 F CB -0.167 38.820 39.000 -0.021 0.000 1.001 268 F HN -0.108 nan 8.300 nan 0.000 0.479 269 L N -0.423 120.531 121.223 -0.448 0.000 2.141 269 L HA -0.181 4.156 4.340 -0.005 0.000 0.209 269 L C 2.404 178.980 176.870 -0.489 0.000 1.094 269 L CA 0.802 55.321 54.840 -0.536 0.000 0.763 269 L CB -0.624 41.082 42.059 -0.588 0.000 0.908 269 L HN 0.158 nan 8.230 nan 0.000 0.437 270 Q N -0.223 119.247 119.800 -0.550 0.000 2.049 270 Q HA 0.012 4.349 4.340 -0.005 0.000 0.198 270 Q C 0.865 176.675 176.000 -0.316 0.000 0.971 270 Q CA 0.928 56.455 55.803 -0.460 0.000 0.833 270 Q CB -0.052 28.363 28.738 -0.539 0.000 0.896 270 Q HN 0.419 nan 8.270 nan 0.000 0.434 271 N N 0.000 118.519 118.700 -0.302 0.000 1.763 271 N HA 0.000 4.737 4.740 -0.005 0.000 0.220 271 N CA 0.000 52.912 53.050 -0.231 0.000 0.885 271 N CB 0.000 38.394 38.487 -0.155 0.000 1.341 271 N HN 0.000 nan 8.380 nan 0.000 0.667