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 1zgp_1_B DATA FIRST_RESID 6 DATA SEQUENCE NVIKEFMRFK VRMEGTVNGH EFEIEGEGEG RPYEGHNTVK LKVTKGGPLP DATA SEQUENCE FAWDILSPQF XXXSMVYVKH PADIPDYKKL SFPEGFKWER VMNFEDGGVV DATA SEQUENCE TVTQDSSLQD GCFIYKVKFI GVNFPSDGPV MQKKTMGWEA STERLYPRDG DATA SEQUENCE VLKGEIHKAL KLKDGGHYLV EFKSIYMAKK PVQLPGYYYV DSKLDITSHN DATA SEQUENCE EDYTIVEQYE RTEGRHHLFL 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 6 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.539 175.510 0.048 0.000 1.280 6 N CA 0.000 53.079 53.050 0.049 0.000 0.885 6 N CB 0.000 38.501 38.487 0.023 0.000 1.341 7 V N -0.748 119.194 119.914 0.047 0.000 2.970 7 V HA 0.317 4.432 4.120 -0.007 0.000 0.260 7 V C 1.146 177.227 176.094 -0.021 0.000 1.100 7 V CA 0.632 62.939 62.300 0.011 0.000 1.122 7 V CB -0.452 31.385 31.823 0.024 0.000 0.721 7 V HN 0.192 nan 8.190 nan 0.000 0.483 8 I N 2.462 123.059 120.570 0.045 0.000 2.291 8 I HA 0.354 4.520 4.170 -0.007 0.000 0.290 8 I C 0.294 176.508 176.117 0.163 0.000 1.050 8 I CA -0.424 60.904 61.300 0.047 0.000 1.245 8 I CB 0.807 38.825 38.000 0.030 0.000 1.405 8 I HN 0.125 nan 8.210 nan 0.000 0.478 9 K N 5.173 125.635 120.400 0.105 0.000 2.117 9 K HA 0.214 4.530 4.320 -0.007 0.000 0.240 9 K C 1.001 177.763 176.600 0.271 0.000 1.031 9 K CA -0.506 55.881 56.287 0.166 0.000 0.909 9 K CB 0.865 33.429 32.500 0.107 0.000 1.097 9 K HN 0.421 nan 8.250 nan 0.000 0.492 10 E N 0.153 120.514 120.200 0.268 0.000 2.204 10 E HA -0.112 4.234 4.350 -0.007 0.000 0.195 10 E C -0.069 176.727 176.600 0.326 0.000 0.990 10 E CA 0.935 57.521 56.400 0.311 0.000 0.821 10 E CB 0.047 29.872 29.700 0.208 0.000 0.750 10 E HN 0.303 nan 8.360 nan 0.000 0.477 11 F N 0.697 120.728 119.950 0.134 0.000 2.536 11 F HA 0.375 4.898 4.527 -0.006 0.000 0.322 11 F C -0.915 174.969 175.800 0.140 0.000 1.144 11 F CA -0.868 57.215 58.000 0.138 0.000 0.924 11 F CB 1.005 40.068 39.000 0.105 0.000 1.181 11 F HN -0.320 nan 8.300 nan 0.000 0.438 12 M N 6.117 125.451 119.600 -0.443 0.000 2.386 12 M HA 0.471 4.947 4.480 -0.007 0.000 0.293 12 M C -0.706 175.456 176.300 -0.230 0.000 1.120 12 M CA -0.478 54.683 55.300 -0.232 0.000 0.909 12 M CB 2.763 35.403 32.600 0.067 0.000 1.661 12 M HN 0.628 nan 8.290 nan 0.000 0.452 13 R N 1.656 122.067 120.500 -0.147 0.000 2.720 13 R HA 0.883 5.219 4.340 -0.007 0.000 0.272 13 R C -1.087 175.331 176.300 0.197 0.000 0.991 13 R CA -0.501 55.562 56.100 -0.061 0.000 1.010 13 R CB 1.937 32.179 30.300 -0.095 0.000 1.141 13 R HN 0.638 nan 8.270 nan 0.000 0.494 14 F N -1.756 118.192 119.950 -0.003 0.000 2.613 14 F HA 0.588 5.112 4.527 -0.006 0.000 0.310 14 F C -1.248 174.509 175.800 -0.071 0.000 1.085 14 F CA -1.229 56.725 58.000 -0.077 0.000 0.945 14 F CB 1.536 40.397 39.000 -0.233 0.000 1.298 14 F HN 0.093 nan 8.300 nan 0.000 0.455 15 K N 2.252 122.746 120.400 0.157 0.000 2.270 15 K HA 0.731 5.047 4.320 -0.007 0.000 0.255 15 K C -1.747 175.021 176.600 0.281 0.000 0.936 15 K CA -1.183 55.188 56.287 0.140 0.000 0.809 15 K CB 2.742 35.295 32.500 0.088 0.000 1.131 15 K HN 0.663 nan 8.250 nan 0.000 0.427 16 V N 3.194 123.316 119.914 0.346 0.000 2.789 16 V HA 0.568 4.684 4.120 -0.007 0.000 0.311 16 V C -1.487 174.818 176.094 0.351 0.000 1.073 16 V CA -0.747 61.831 62.300 0.465 0.000 0.921 16 V CB 1.943 34.208 31.823 0.736 0.000 1.009 16 V HN 0.780 nan 8.190 nan 0.000 0.426 17 R N 5.734 126.440 120.500 0.343 0.000 2.538 17 R HA 0.613 4.949 4.340 -0.007 0.000 0.292 17 R C -1.343 175.126 176.300 0.283 0.000 1.008 17 R CA -0.574 55.691 56.100 0.274 0.000 0.896 17 R CB 1.845 32.258 30.300 0.188 0.000 1.187 17 R HN 0.842 nan 8.270 nan 0.000 0.440 18 M N 3.464 123.254 119.600 0.316 0.000 2.321 18 M HA 0.385 4.861 4.480 -0.007 0.000 0.315 18 M C -1.340 175.034 176.300 0.124 0.000 1.052 18 M CA -0.415 55.032 55.300 0.246 0.000 0.936 18 M CB 1.909 34.735 32.600 0.377 0.000 1.639 18 M HN 0.588 nan 8.290 nan 0.000 0.433 19 E N 3.124 123.327 120.200 0.005 0.000 2.129 19 E HA 0.625 4.971 4.350 -0.007 0.000 0.268 19 E C -0.593 175.855 176.600 -0.254 0.000 0.900 19 E CA -0.537 55.801 56.400 -0.104 0.000 0.755 19 E CB 2.073 31.738 29.700 -0.058 0.000 1.117 19 E HN 0.887 nan 8.360 nan 0.000 0.410 20 G N 1.352 109.758 108.800 -0.655 0.000 2.725 20 G HA2 0.663 4.619 3.960 -0.007 0.000 0.288 20 G HA3 0.663 4.619 3.960 -0.007 0.000 0.288 20 G C -0.990 173.375 174.900 -0.893 0.000 1.399 20 G CA -0.466 44.130 45.100 -0.840 0.000 0.859 20 G HN 0.296 nan 8.290 nan 0.000 0.479 21 T N -0.396 113.988 114.554 -0.284 0.000 3.071 21 T HA 0.536 4.881 4.350 -0.007 0.000 0.311 21 T C -1.206 173.646 174.700 0.253 0.000 1.042 21 T CA -0.354 61.766 62.100 0.032 0.000 1.028 21 T CB 1.825 70.696 68.868 0.004 0.000 1.068 21 T HN 0.519 nan 8.240 nan 0.000 0.451 22 V N 3.714 123.797 119.914 0.282 0.000 2.525 22 V HA 0.410 4.525 4.120 -0.007 0.000 0.299 22 V C 0.001 176.153 176.094 0.098 0.000 1.034 22 V CA -0.987 61.353 62.300 0.067 0.000 0.863 22 V CB 1.463 32.900 31.823 -0.644 0.000 0.999 22 V HN 0.995 nan 8.190 nan 0.000 0.423 23 N N 4.053 122.834 118.700 0.135 0.000 2.710 23 N HA -0.223 4.513 4.740 -0.007 0.000 0.249 23 N C 1.161 176.750 175.510 0.131 0.000 1.059 23 N CA 1.972 55.100 53.050 0.130 0.000 0.720 23 N CB -0.993 37.572 38.487 0.131 0.000 0.983 23 N HN 1.489 nan 8.380 nan 0.000 0.544 24 G N -1.801 107.075 108.800 0.126 0.000 2.241 24 G HA2 -0.361 3.595 3.960 -0.007 0.000 0.244 24 G HA3 -0.361 3.595 3.960 -0.007 0.000 0.244 24 G C -0.090 174.905 174.900 0.159 0.000 0.998 24 G CA 0.434 45.604 45.100 0.116 0.000 0.621 24 G HN 0.810 nan 8.290 nan 0.000 0.519 25 H N 2.151 121.309 119.070 0.148 0.000 2.723 25 H HA 0.585 5.137 4.556 -0.008 0.000 0.294 25 H C 0.401 175.912 175.328 0.306 0.000 1.079 25 H CA -0.074 56.104 56.048 0.217 0.000 1.411 25 H CB 0.393 30.313 29.762 0.264 0.000 1.439 25 H HN 0.448 nan 8.280 nan 0.000 0.474 26 E N 4.899 125.057 120.200 -0.069 0.000 2.343 26 E HA 0.290 4.636 4.350 -0.007 0.000 0.269 26 E C -0.883 175.802 176.600 0.142 0.000 1.047 26 E CA -0.471 55.921 56.400 -0.014 0.000 0.874 26 E CB 1.225 30.876 29.700 -0.082 0.000 1.033 26 E HN 0.515 nan 8.360 nan 0.000 0.409 27 F N -1.263 118.738 119.950 0.085 0.000 2.693 27 F HA 0.545 5.066 4.527 -0.010 0.000 0.309 27 F C -1.050 174.826 175.800 0.128 0.000 1.129 27 F CA -1.081 57.004 58.000 0.140 0.000 0.948 27 F CB 1.422 40.580 39.000 0.263 0.000 1.315 27 F HN 0.199 nan 8.300 nan 0.000 0.447 28 E N 2.345 122.737 120.200 0.320 0.000 2.256 28 E HA 0.663 5.009 4.350 -0.007 0.000 0.268 28 E C -1.449 175.345 176.600 0.324 0.000 0.877 28 E CA -0.709 55.827 56.400 0.227 0.000 0.757 28 E CB 3.093 32.875 29.700 0.136 0.000 1.183 28 E HN 0.609 nan 8.360 nan 0.000 0.418 29 I N 1.956 122.733 120.570 0.346 0.000 2.545 29 I HA 0.347 4.513 4.170 -0.007 0.000 0.292 29 I C -0.414 175.859 176.117 0.259 0.000 1.040 29 I CA -0.591 60.914 61.300 0.342 0.000 1.068 29 I CB 2.163 40.457 38.000 0.489 0.000 1.251 29 I HN 0.416 nan 8.210 nan 0.000 0.424 30 E N 2.851 123.154 120.200 0.172 0.000 2.238 30 E HA 0.789 5.135 4.350 -0.007 0.000 0.267 30 E C -0.772 175.872 176.600 0.073 0.000 0.887 30 E CA -0.653 55.828 56.400 0.134 0.000 0.769 30 E CB 2.599 32.362 29.700 0.105 0.000 1.187 30 E HN 0.806 nan 8.360 nan 0.000 0.416 31 G N 1.908 110.756 108.800 0.081 0.000 2.660 31 G HA2 0.445 4.400 3.960 -0.007 0.000 0.290 31 G HA3 0.445 4.400 3.960 -0.007 0.000 0.290 31 G C -1.416 173.493 174.900 0.015 0.000 1.432 31 G CA -0.519 44.595 45.100 0.022 0.000 0.807 31 G HN 0.432 nan 8.290 nan 0.000 0.485 32 E N -1.017 119.130 120.200 -0.090 0.000 2.292 32 E HA 0.607 4.952 4.350 -0.007 0.000 0.272 32 E C -0.404 175.933 176.600 -0.438 0.000 0.881 32 E CA -0.830 55.442 56.400 -0.214 0.000 0.754 32 E CB 2.629 32.251 29.700 -0.131 0.000 1.201 32 E HN 0.798 nan 8.360 nan 0.000 0.425 33 G N 1.599 109.830 108.800 -0.949 0.000 2.725 33 G HA2 0.693 4.649 3.960 -0.007 0.000 0.288 33 G HA3 0.693 4.649 3.960 -0.007 0.000 0.288 33 G C -1.265 173.101 174.900 -0.891 0.000 1.399 33 G CA -0.614 43.774 45.100 -1.188 0.000 0.859 33 G HN 0.556 nan 8.290 nan 0.000 0.479 34 E N -1.908 117.997 120.200 -0.492 0.000 2.437 34 E HA 0.752 5.098 4.350 -0.007 0.000 0.280 34 E C -0.340 176.165 176.600 -0.157 0.000 1.044 34 E CA -0.833 55.416 56.400 -0.252 0.000 0.826 34 E CB 1.830 31.491 29.700 -0.066 0.000 1.358 34 E HN 1.633 nan 8.360 nan 0.000 0.459 35 G N 0.108 108.838 108.800 -0.116 0.000 2.315 35 G HA2 0.351 4.307 3.960 -0.007 0.000 0.294 35 G HA3 0.351 4.307 3.960 -0.007 0.000 0.294 35 G C -1.685 173.348 174.900 0.221 0.000 1.300 35 G CA -1.183 43.958 45.100 0.068 0.000 0.843 35 G HN 0.393 nan 8.290 nan 0.000 0.527 36 R N 1.115 121.695 120.500 0.132 0.000 2.272 36 R HA 0.386 4.722 4.340 -0.007 0.000 0.323 36 R C -1.881 174.447 176.300 0.047 0.000 1.002 36 R CA -1.638 54.514 56.100 0.088 0.000 0.900 36 R CB 2.132 32.412 30.300 -0.034 0.000 1.151 36 R HN 0.212 nan 8.270 nan 0.000 0.507 37 P HA -0.218 nan 4.420 nan 0.000 0.216 37 P C 0.256 177.316 177.300 -0.400 0.000 1.157 37 P CA 1.541 64.404 63.100 -0.395 0.000 0.880 37 P CB 0.123 31.393 31.700 -0.716 0.000 0.791 38 Y N -1.079 119.205 120.300 -0.027 0.000 2.544 38 Y HA 0.040 4.587 4.550 -0.006 0.000 0.286 38 Y C 2.045 177.953 175.900 0.013 0.000 1.141 38 Y CA 0.610 58.708 58.100 -0.003 0.000 1.299 38 Y CB -0.532 37.932 38.460 0.006 0.000 1.030 38 Y HN 0.062 nan 8.280 nan 0.000 0.543 39 E N -0.677 119.578 120.200 0.092 0.000 2.447 39 E HA 0.149 4.494 4.350 -0.007 0.000 0.195 39 E C 1.299 177.939 176.600 0.066 0.000 1.028 39 E CA 0.435 56.879 56.400 0.074 0.000 0.876 39 E CB 0.270 29.994 29.700 0.040 0.000 0.885 39 E HN 0.434 nan 8.360 nan 0.000 0.500 40 G N 2.820 111.621 108.800 0.002 0.000 2.182 40 G HA2 -0.238 3.718 3.960 -0.007 0.000 0.248 40 G HA3 -0.238 3.718 3.960 -0.007 0.000 0.248 40 G C -0.197 174.754 174.900 0.084 0.000 1.042 40 G CA 0.567 45.691 45.100 0.040 0.000 0.775 40 G HN 0.508 nan 8.290 nan 0.000 0.501 41 H N -1.858 117.257 119.070 0.075 0.000 2.930 41 H HA 0.713 5.264 4.556 -0.007 0.000 0.371 41 H C -0.538 174.765 175.328 -0.041 0.000 1.169 41 H CA -0.512 55.514 56.048 -0.037 0.000 1.157 41 H CB 1.567 31.352 29.762 0.038 0.000 1.789 41 H HN 0.555 nan 8.280 nan 0.000 0.547 42 N N 0.301 118.967 118.700 -0.057 0.000 2.484 42 N HA 0.388 5.124 4.740 -0.007 0.000 0.269 42 N C -1.485 174.030 175.510 0.008 0.000 1.237 42 N CA -0.697 52.278 53.050 -0.125 0.000 0.838 42 N CB 2.539 40.682 38.487 -0.572 0.000 1.593 42 N HN 0.801 nan 8.380 nan 0.000 0.485 43 T N -1.749 112.853 114.554 0.081 0.000 2.932 43 T HA 0.773 5.118 4.350 -0.007 0.000 0.289 43 T C -0.976 173.740 174.700 0.027 0.000 1.039 43 T CA -0.857 61.326 62.100 0.139 0.000 1.024 43 T CB 1.618 70.589 68.868 0.172 0.000 1.090 43 T HN 0.664 nan 8.240 nan 0.000 0.496 44 V N 1.028 120.982 119.914 0.067 0.000 2.851 44 V HA 0.609 4.724 4.120 -0.007 0.000 0.307 44 V C -1.736 174.362 176.094 0.006 0.000 1.129 44 V CA -0.884 61.414 62.300 -0.003 0.000 0.932 44 V CB 2.198 34.147 31.823 0.209 0.000 1.024 44 V HN 1.008 nan 8.190 nan 0.000 0.426 45 K N 6.927 127.290 120.400 -0.062 0.000 2.339 45 K HA 0.665 4.981 4.320 -0.007 0.000 0.264 45 K C -1.364 175.189 176.600 -0.078 0.000 0.986 45 K CA -0.647 55.602 56.287 -0.063 0.000 0.866 45 K CB 1.574 34.033 32.500 -0.068 0.000 1.103 45 K HN 0.357 nan 8.250 nan 0.000 0.441 46 L N 2.192 123.358 121.223 -0.095 0.000 2.322 46 L HA 0.566 4.902 4.340 -0.007 0.000 0.269 46 L C -0.346 176.477 176.870 -0.079 0.000 1.012 46 L CA -0.685 54.093 54.840 -0.103 0.000 0.815 46 L CB 1.321 43.314 42.059 -0.110 0.000 1.295 46 L HN 0.606 nan 8.230 nan 0.000 0.438 47 K N 0.362 120.758 120.400 -0.007 0.000 2.553 47 K HA 0.492 4.808 4.320 -0.007 0.000 0.250 47 K C -1.519 175.145 176.600 0.107 0.000 0.953 47 K CA -0.504 55.794 56.287 0.018 0.000 0.800 47 K CB 2.197 34.701 32.500 0.008 0.000 1.243 47 K HN 0.294 nan 8.250 nan 0.000 0.435 48 V N 4.009 124.003 119.914 0.133 0.000 2.427 48 V HA 0.048 4.164 4.120 -0.007 0.000 0.268 48 V C 1.292 177.475 176.094 0.147 0.000 1.046 48 V CA 0.199 62.619 62.300 0.200 0.000 0.970 48 V CB 0.777 32.725 31.823 0.207 0.000 1.001 48 V HN 1.031 nan 8.190 nan 0.000 0.476 49 T N 1.326 115.977 114.554 0.161 0.000 3.037 49 T HA 0.223 4.569 4.350 -0.007 0.000 0.251 49 T C 0.457 175.230 174.700 0.122 0.000 1.079 49 T CA 0.089 62.262 62.100 0.122 0.000 1.067 49 T CB 0.340 69.274 68.868 0.109 0.000 0.948 49 T HN 0.502 nan 8.240 nan 0.000 0.496 50 K N -0.622 119.874 120.400 0.161 0.000 2.557 50 K HA 0.475 4.790 4.320 -0.007 0.000 0.261 50 K C 0.152 176.882 176.600 0.216 0.000 0.932 50 K CA -0.038 56.339 56.287 0.149 0.000 0.829 50 K CB 1.342 33.910 32.500 0.114 0.000 1.358 50 K HN 0.165 nan 8.250 nan 0.000 0.430 51 G N 1.170 110.086 108.800 0.194 0.000 2.157 51 G HA2 -0.202 3.754 3.960 -0.007 0.000 0.248 51 G HA3 -0.202 3.754 3.960 -0.007 0.000 0.248 51 G C 0.237 175.356 174.900 0.366 0.000 0.979 51 G CA -0.036 45.239 45.100 0.291 0.000 0.650 51 G HN 0.843 nan 8.290 nan 0.000 0.529 52 G N 0.612 109.542 108.800 0.217 0.000 2.395 52 G HA2 0.666 4.622 3.960 -0.007 0.000 0.283 52 G HA3 0.666 4.622 3.960 -0.007 0.000 0.283 52 G C -1.194 173.766 174.900 0.100 0.000 1.178 52 G CA -0.381 44.800 45.100 0.136 0.000 0.837 52 G HN 0.344 nan 8.290 nan 0.000 0.518 53 P HA 0.262 nan 4.420 nan 0.000 0.279 53 P C -0.143 177.102 177.300 -0.092 0.000 1.239 53 P CA -0.482 62.612 63.100 -0.009 0.000 0.789 53 P CB 1.465 33.153 31.700 -0.021 0.000 0.933 54 L N 5.144 126.248 121.223 -0.197 0.000 2.477 54 L HA 0.099 4.435 4.340 -0.007 0.000 0.272 54 L C -1.075 175.476 176.870 -0.532 0.000 1.157 54 L CA -1.240 53.302 54.840 -0.496 0.000 0.889 54 L CB 0.066 41.575 42.059 -0.917 0.000 1.158 54 L HN 0.295 nan 8.230 nan 0.000 0.473 55 P HA 0.043 nan 4.420 nan 0.000 0.253 55 P C -0.707 176.511 177.300 -0.135 0.000 1.508 55 P CA 0.234 63.183 63.100 -0.252 0.000 0.883 55 P CB -0.303 31.264 31.700 -0.222 0.000 1.519 56 F N -2.657 117.144 119.950 -0.250 0.000 2.685 56 F HA 0.786 5.311 4.527 -0.003 0.000 0.315 56 F C -0.827 174.804 175.800 -0.282 0.000 1.126 56 F CA -2.219 55.611 58.000 -0.283 0.000 0.950 56 F CB 0.429 39.226 39.000 -0.339 0.000 1.360 56 F HN -0.191 nan 8.300 nan 0.000 0.469 57 A N 2.359 125.101 122.820 -0.129 0.000 2.520 57 A HA 0.060 4.376 4.320 -0.007 0.000 0.245 57 A C 0.672 178.176 177.584 -0.133 0.000 1.072 57 A CA -0.198 51.720 52.037 -0.197 0.000 0.761 57 A CB -0.246 18.662 19.000 -0.154 0.000 1.004 57 A HN 1.065 nan 8.150 nan 0.000 0.499 58 W N 2.506 123.574 121.300 -0.387 0.000 2.363 58 W HA -0.152 4.506 4.660 -0.003 0.000 0.296 58 W C 0.456 177.009 176.519 0.058 0.000 1.212 58 W CA 1.943 59.167 57.345 -0.202 0.000 1.260 58 W CB -0.115 29.202 29.460 -0.238 0.000 1.131 58 W HN 0.852 nan 8.180 nan 0.000 0.530 59 D N 1.232 121.687 120.400 0.091 0.000 2.239 59 D HA -0.248 4.388 4.640 -0.007 0.000 0.202 59 D C 1.943 178.479 176.300 0.394 0.000 0.993 59 D CA 2.169 56.266 54.000 0.162 0.000 0.874 59 D CB -0.582 40.121 40.800 -0.161 0.000 0.922 59 D HN 0.507 nan 8.370 nan 0.000 0.464 60 I N -2.670 118.080 120.570 0.299 0.000 2.928 60 I HA -0.059 4.107 4.170 -0.007 0.000 0.266 60 I C 1.871 178.225 176.117 0.395 0.000 1.234 60 I CA 0.646 62.274 61.300 0.547 0.000 1.483 60 I CB -0.134 38.133 38.000 0.445 0.000 1.097 60 I HN -0.108 nan 8.210 nan 0.000 0.455 61 L N 1.053 122.268 121.223 -0.013 0.000 2.298 61 L HA 0.016 4.351 4.340 -0.007 0.000 0.209 61 L C 2.922 179.685 176.870 -0.179 0.000 1.084 61 L CA 0.945 55.580 54.840 -0.341 0.000 0.816 61 L CB -0.502 41.127 42.059 -0.716 0.000 0.967 61 L HN 0.389 nan 8.230 nan 0.000 0.460 62 S N 0.958 116.699 115.700 0.070 0.000 2.380 62 S HA -0.135 4.331 4.470 -0.007 0.000 0.229 62 S C -0.661 174.156 174.600 0.362 0.000 1.043 62 S CA 1.268 59.730 58.200 0.436 0.000 1.038 62 S CB -1.881 61.697 63.200 0.629 0.000 0.872 62 S HN 0.251 nan 8.310 nan 0.000 0.456 63 P HA 0.140 nan 4.420 nan 0.000 0.245 63 P C 0.973 178.345 177.300 0.119 0.000 1.212 63 P CA 0.461 63.632 63.100 0.117 0.000 0.774 63 P CB 0.052 31.783 31.700 0.051 0.000 0.999 64 Q N -1.362 118.482 119.800 0.074 0.000 2.376 64 Q HA 0.132 4.468 4.340 -0.007 0.000 0.206 64 Q C 0.743 176.787 176.000 0.073 0.000 0.921 64 Q CA 0.521 56.401 55.803 0.128 0.000 0.911 64 Q CB -0.356 28.397 28.738 0.024 0.000 1.032 64 Q HN 0.334 nan 8.270 nan 0.000 0.510 70 M N 1.384 120.787 119.600 -0.329 0.000 2.195 70 M HA -0.080 4.395 4.480 -0.007 0.000 0.260 70 M C 2.191 178.243 176.300 -0.412 0.000 1.066 70 M CA 1.845 56.902 55.300 -0.404 0.000 1.089 70 M CB -1.489 30.801 32.600 -0.518 0.000 1.377 70 M HN 0.906 nan 8.290 nan 0.000 0.411 71 V N -3.533 116.073 119.914 -0.514 0.000 3.380 71 V HA -0.136 3.980 4.120 -0.007 0.000 0.268 71 V C 1.027 176.712 176.094 -0.681 0.000 1.168 71 V CA 0.825 62.720 62.300 -0.675 0.000 1.156 71 V CB -1.720 29.483 31.823 -1.033 0.000 0.785 71 V HN 0.322 nan 8.190 nan 0.000 0.487 72 Y N 0.221 120.336 120.300 -0.309 0.000 2.683 72 Y HA 0.545 5.091 4.550 -0.008 0.000 0.297 72 Y C 0.597 176.393 175.900 -0.172 0.000 1.147 72 Y CA -0.465 57.500 58.100 -0.226 0.000 1.274 72 Y CB 0.264 38.627 38.460 -0.161 0.000 1.143 72 Y HN 0.080 nan 8.280 nan 0.000 0.527 73 V N 1.384 121.259 119.914 -0.065 0.000 2.370 73 V HA 0.147 4.263 4.120 -0.007 0.000 0.279 73 V C 0.174 176.308 176.094 0.066 0.000 1.029 73 V CA -1.481 60.813 62.300 -0.010 0.000 0.870 73 V CB 1.372 33.202 31.823 0.011 0.000 0.984 73 V HN 0.155 nan 8.190 nan 0.000 0.451 74 K N 3.805 124.217 120.400 0.020 0.000 2.383 74 K HA 0.244 4.560 4.320 -0.007 0.000 0.286 74 K C -0.836 175.771 176.600 0.011 0.000 1.051 74 K CA -0.127 56.191 56.287 0.051 0.000 0.974 74 K CB 0.156 32.684 32.500 0.046 0.000 0.968 74 K HN 0.775 nan 8.250 nan 0.000 0.475 75 H N 3.791 122.859 119.070 -0.003 0.000 2.538 75 H HA 0.345 4.897 4.556 -0.008 0.000 0.353 75 H C -2.022 173.302 175.328 -0.006 0.000 1.109 75 H CA -1.464 54.570 56.048 -0.023 0.000 1.192 75 H CB 1.403 31.127 29.762 -0.064 0.000 1.555 75 H HN 0.601 nan 8.280 nan 0.000 0.518 76 P HA 0.119 nan 4.420 nan 0.000 0.274 76 P C 0.380 177.712 177.300 0.055 0.000 1.246 76 P CA -0.379 62.751 63.100 0.050 0.000 0.795 76 P CB 1.080 32.793 31.700 0.022 0.000 1.006 77 A N 1.813 124.665 122.820 0.053 0.000 1.986 77 A HA -0.246 4.069 4.320 -0.007 0.000 0.220 77 A C 1.566 179.172 177.584 0.036 0.000 1.171 77 A CA 2.337 54.400 52.037 0.044 0.000 0.640 77 A CB -1.310 17.714 19.000 0.040 0.000 0.811 77 A HN 0.702 nan 8.150 nan 0.000 0.451 78 D N -0.672 119.757 120.400 0.048 0.000 2.289 78 D HA 0.052 4.688 4.640 -0.007 0.000 0.207 78 D C 0.558 176.869 176.300 0.019 0.000 0.966 78 D CA 0.346 54.384 54.000 0.063 0.000 0.868 78 D CB -0.392 40.494 40.800 0.143 0.000 0.943 78 D HN 0.469 nan 8.370 nan 0.000 0.514 79 I N 1.425 121.961 120.570 -0.057 0.000 2.304 79 I HA 0.263 4.429 4.170 -0.007 0.000 0.291 79 I C -2.310 173.732 176.117 -0.126 0.000 1.018 79 I CA -2.326 58.874 61.300 -0.167 0.000 1.260 79 I CB 1.385 39.161 38.000 -0.373 0.000 1.390 79 I HN -0.346 nan 8.210 nan 0.000 0.475 80 P HA -0.040 nan 4.420 nan 0.000 0.267 80 P C -0.547 176.605 177.300 -0.247 0.000 1.205 80 P CA -0.036 62.990 63.100 -0.124 0.000 0.765 80 P CB 0.462 32.127 31.700 -0.058 0.000 0.828 81 D N 2.749 122.962 120.400 -0.312 0.000 2.563 81 D HA 0.001 4.637 4.640 -0.007 0.000 0.222 81 D C 0.934 177.069 176.300 -0.274 0.000 1.145 81 D CA -0.372 53.296 54.000 -0.554 0.000 1.001 81 D CB -0.274 40.200 40.800 -0.544 0.000 1.049 81 D HN 0.331 nan 8.370 nan 0.000 0.515 82 Y N 3.487 123.615 120.300 -0.286 0.000 2.096 82 Y HA -0.347 4.200 4.550 -0.006 0.000 0.278 82 Y C 1.632 177.417 175.900 -0.191 0.000 1.192 82 Y CA 2.068 60.074 58.100 -0.157 0.000 1.143 82 Y CB 0.210 38.629 38.460 -0.068 0.000 0.963 82 Y HN 0.195 nan 8.280 nan 0.000 0.505 83 K N -0.100 120.109 120.400 -0.318 0.000 2.148 83 K HA -0.108 4.207 4.320 -0.007 0.000 0.204 83 K C 2.066 178.426 176.600 -0.400 0.000 1.050 83 K CA 1.599 57.497 56.287 -0.649 0.000 0.942 83 K CB -0.127 31.939 32.500 -0.724 0.000 0.724 83 K HN 0.250 nan 8.250 nan 0.000 0.446 84 K N 0.512 120.748 120.400 -0.273 0.000 2.167 84 K HA 0.053 4.368 4.320 -0.007 0.000 0.203 84 K C 1.704 178.304 176.600 -0.000 0.000 1.052 84 K CA 0.694 56.914 56.287 -0.112 0.000 0.956 84 K CB 0.115 32.498 32.500 -0.195 0.000 0.735 84 K HN 0.077 nan 8.250 nan 0.000 0.451 85 L N 0.665 121.822 121.223 -0.111 0.000 2.552 85 L HA -0.032 4.304 4.340 -0.007 0.000 0.227 85 L C 1.749 178.532 176.870 -0.146 0.000 1.146 85 L CA 0.412 55.197 54.840 -0.092 0.000 0.858 85 L CB 0.005 42.002 42.059 -0.104 0.000 0.969 85 L HN 0.041 nan 8.230 nan 0.000 0.451 86 S N -0.628 114.915 115.700 -0.261 0.000 2.481 86 S HA 0.060 4.526 4.470 -0.007 0.000 0.231 86 S C 0.530 174.853 174.600 -0.462 0.000 0.996 86 S CA 0.514 58.474 58.200 -0.401 0.000 0.942 86 S CB -0.105 62.789 63.200 -0.510 0.000 0.768 86 S HN 0.125 nan 8.310 nan 0.000 0.520 87 F N 1.842 121.778 119.950 -0.024 0.000 2.377 87 F HA 0.325 4.848 4.527 -0.008 0.000 0.328 87 F C -1.168 174.643 175.800 0.018 0.000 1.094 87 F CA -2.191 55.835 58.000 0.042 0.000 1.093 87 F CB 0.581 39.651 39.000 0.118 0.000 1.214 87 F HN -0.123 nan 8.300 nan 0.000 0.518 88 P HA -0.065 nan 4.420 nan 0.000 0.233 88 P C 0.621 178.004 177.300 0.139 0.000 1.167 88 P CA 0.976 64.220 63.100 0.239 0.000 0.770 88 P CB 0.247 32.025 31.700 0.129 0.000 0.837 89 E N 0.645 120.855 120.200 0.016 0.000 2.114 89 E HA 0.049 4.394 4.350 -0.007 0.000 0.199 89 E C 1.310 177.864 176.600 -0.075 0.000 1.008 89 E CA 1.703 58.081 56.400 -0.037 0.000 0.810 89 E CB -0.702 28.958 29.700 -0.067 0.000 0.739 89 E HN 0.430 nan 8.360 nan 0.000 0.456 90 G N -1.191 107.462 108.800 -0.246 0.000 2.357 90 G HA2 0.199 4.155 3.960 -0.007 0.000 0.643 90 G HA3 0.199 4.155 3.960 -0.007 0.000 0.643 90 G C -1.615 173.084 174.900 -0.335 0.000 1.358 90 G CA -0.632 44.317 45.100 -0.252 0.000 0.986 90 G HN 0.114 nan 8.290 nan 0.000 0.620 91 F N 0.190 119.923 119.950 -0.362 0.000 2.654 91 F HA 0.814 5.336 4.527 -0.007 0.000 0.308 91 F C -0.926 174.856 175.800 -0.029 0.000 1.108 91 F CA -0.863 56.993 58.000 -0.240 0.000 0.957 91 F CB 2.071 40.879 39.000 -0.319 0.000 1.309 91 F HN 0.606 nan 8.300 nan 0.000 0.446 92 K N 4.582 124.497 120.400 -0.808 0.000 2.469 92 K HA 0.462 4.778 4.320 -0.007 0.000 0.254 92 K C -1.844 174.353 176.600 -0.671 0.000 0.939 92 K CA -0.779 55.185 56.287 -0.538 0.000 0.812 92 K CB 2.709 35.010 32.500 -0.332 0.000 1.301 92 K HN 0.694 nan 8.250 nan 0.000 0.433 93 W N 1.820 122.879 121.300 -0.402 0.000 3.032 93 W HA 0.530 5.183 4.660 -0.012 0.000 0.335 93 W C -1.212 175.185 176.519 -0.203 0.000 1.154 93 W CA -0.718 56.469 57.345 -0.262 0.000 1.204 93 W CB 1.058 30.556 29.460 0.063 0.000 1.416 93 W HN 0.665 nan 8.180 nan 0.000 0.521 94 E N 2.191 122.459 120.200 0.114 0.000 2.367 94 E HA 0.801 5.147 4.350 -0.007 0.000 0.273 94 E C -1.482 175.162 176.600 0.072 0.000 0.903 94 E CA -1.279 55.119 56.400 -0.004 0.000 0.764 94 E CB 3.518 33.142 29.700 -0.127 0.000 1.252 94 E HN 0.523 nan 8.360 nan 0.000 0.446 95 R N 0.856 121.369 120.500 0.022 0.000 2.643 95 R HA 0.534 4.870 4.340 -0.007 0.000 0.269 95 R C -2.200 174.010 176.300 -0.150 0.000 1.037 95 R CA -0.805 55.269 56.100 -0.043 0.000 0.894 95 R CB 2.546 32.901 30.300 0.092 0.000 1.238 95 R HN 0.442 nan 8.270 nan 0.000 0.459 96 V N 5.279 125.074 119.914 -0.198 0.000 2.540 96 V HA 0.575 4.691 4.120 -0.007 0.000 0.302 96 V C -0.949 174.958 176.094 -0.312 0.000 1.035 96 V CA -0.683 61.483 62.300 -0.222 0.000 0.873 96 V CB 1.939 33.664 31.823 -0.163 0.000 0.992 96 V HN 0.810 nan 8.190 nan 0.000 0.428 97 M N 6.640 126.036 119.600 -0.340 0.000 2.125 97 M HA 0.538 5.013 4.480 -0.007 0.000 0.321 97 M C -0.892 175.255 176.300 -0.254 0.000 0.983 97 M CA -0.410 54.606 55.300 -0.473 0.000 0.934 97 M CB 1.566 33.802 32.600 -0.608 0.000 1.542 97 M HN 0.540 nan 8.290 nan 0.000 0.424 98 N N 3.668 122.219 118.700 -0.249 0.000 2.501 98 N HA 0.399 5.134 4.740 -0.007 0.000 0.245 98 N C -1.286 174.132 175.510 -0.153 0.000 0.974 98 N CA -0.079 52.905 53.050 -0.111 0.000 0.941 98 N CB 0.860 39.303 38.487 -0.072 0.000 1.122 98 N HN 0.394 nan 8.380 nan 0.000 0.507 99 F N 0.910 120.830 119.950 -0.049 0.000 2.389 99 F HA 0.107 4.626 4.527 -0.013 0.000 0.337 99 F C 2.130 177.906 175.800 -0.041 0.000 1.112 99 F CA -0.712 57.256 58.000 -0.055 0.000 1.192 99 F CB 0.970 40.011 39.000 0.069 0.000 1.185 99 F HN 0.473 nan 8.300 nan 0.000 0.552 100 E N -0.064 120.187 120.200 0.083 0.000 2.333 100 E HA -0.204 4.142 4.350 -0.007 0.000 0.198 100 E C 0.452 177.159 176.600 0.178 0.000 1.007 100 E CA 1.440 57.905 56.400 0.108 0.000 0.845 100 E CB -0.381 29.368 29.700 0.082 0.000 0.766 100 E HN 0.677 nan 8.360 nan 0.000 0.507 101 D N -0.592 119.981 120.400 0.287 0.000 2.358 101 D HA 0.150 4.785 4.640 -0.007 0.000 0.224 101 D C 1.242 177.626 176.300 0.139 0.000 1.123 101 D CA 0.313 54.455 54.000 0.237 0.000 0.833 101 D CB 0.606 41.596 40.800 0.316 0.000 0.946 101 D HN 0.331 nan 8.370 nan 0.000 0.505 102 G N -0.644 108.215 108.800 0.098 0.000 2.259 102 G HA2 -0.162 3.794 3.960 -0.007 0.000 0.217 102 G HA3 -0.162 3.794 3.960 -0.007 0.000 0.217 102 G C 0.733 175.565 174.900 -0.113 0.000 1.001 102 G CA -0.185 44.917 45.100 0.003 0.000 0.627 102 G HN 0.755 nan 8.290 nan 0.000 0.501 103 G N -0.016 108.657 108.800 -0.212 0.000 2.340 103 G HA2 0.539 4.495 3.960 -0.007 0.000 0.245 103 G HA3 0.539 4.495 3.960 -0.007 0.000 0.245 103 G C -0.211 174.455 174.900 -0.389 0.000 1.294 103 G CA 0.768 45.371 45.100 -0.827 0.000 0.896 103 G HN 1.131 nan 8.290 nan 0.000 0.522 104 V N 2.789 122.420 119.914 -0.471 0.000 2.656 104 V HA 0.526 4.642 4.120 -0.007 0.000 0.307 104 V C -0.293 175.678 176.094 -0.206 0.000 1.051 104 V CA -0.667 61.524 62.300 -0.182 0.000 0.893 104 V CB 2.035 33.766 31.823 -0.153 0.000 0.999 104 V HN 0.590 nan 8.190 nan 0.000 0.426 105 V N 3.122 122.967 119.914 -0.115 0.000 2.709 105 V HA 0.702 4.818 4.120 -0.007 0.000 0.308 105 V C -0.067 175.840 176.094 -0.312 0.000 1.062 105 V CA -0.503 61.638 62.300 -0.264 0.000 0.901 105 V CB 2.500 34.140 31.823 -0.306 0.000 1.003 105 V HN 1.017 nan 8.190 nan 0.000 0.425 106 T N 1.400 115.742 114.554 -0.354 0.000 2.807 106 T HA 0.847 5.192 4.350 -0.007 0.000 0.279 106 T C -0.812 173.688 174.700 -0.333 0.000 0.993 106 T CA -0.688 61.242 62.100 -0.282 0.000 0.970 106 T CB 1.633 70.380 68.868 -0.202 0.000 0.950 106 T HN 0.377 nan 8.240 nan 0.000 0.441 107 V N 2.068 121.829 119.914 -0.254 0.000 2.680 107 V HA 0.837 4.953 4.120 -0.007 0.000 0.309 107 V C 0.113 176.051 176.094 -0.260 0.000 1.052 107 V CA -0.770 61.400 62.300 -0.217 0.000 0.908 107 V CB 1.957 33.740 31.823 -0.067 0.000 1.001 107 V HN 1.127 nan 8.190 nan 0.000 0.431 108 T N 3.352 117.702 114.554 -0.340 0.000 2.971 108 T HA 0.476 4.822 4.350 -0.007 0.000 0.304 108 T C -1.302 173.069 174.700 -0.548 0.000 1.038 108 T CA -0.365 61.492 62.100 -0.405 0.000 1.007 108 T CB 1.549 70.265 68.868 -0.253 0.000 1.055 108 T HN 0.773 nan 8.240 nan 0.000 0.451 109 Q N 3.062 122.389 119.800 -0.788 0.000 2.397 109 Q HA 0.441 4.777 4.340 -0.007 0.000 0.275 109 Q C -1.931 173.780 176.000 -0.483 0.000 1.090 109 Q CA -0.603 54.731 55.803 -0.783 0.000 0.809 109 Q CB 2.461 30.266 28.738 -1.555 0.000 1.362 109 Q HN 0.796 nan 8.270 nan 0.000 0.431 110 D N 0.308 120.576 120.400 -0.221 0.000 2.505 110 D HA 0.452 5.088 4.640 -0.007 0.000 0.249 110 D C -1.512 174.874 176.300 0.143 0.000 1.082 110 D CA -0.129 53.839 54.000 -0.053 0.000 0.839 110 D CB 1.542 42.331 40.800 -0.017 0.000 1.317 110 D HN 0.282 nan 8.370 nan 0.000 0.497 111 S N 1.632 117.496 115.700 0.274 0.000 2.552 111 S HA 0.674 5.139 4.470 -0.007 0.000 0.314 111 S C -0.894 174.068 174.600 0.603 0.000 1.099 111 S CA -0.806 57.748 58.200 0.589 0.000 1.070 111 S CB 1.224 64.892 63.200 0.781 0.000 0.998 111 S HN 0.537 nan 8.310 nan 0.000 0.474 112 S N 2.897 118.969 115.700 0.619 0.000 2.632 112 S HA 0.737 5.203 4.470 -0.007 0.000 0.289 112 S C -1.163 173.774 174.600 0.561 0.000 1.115 112 S CA -0.929 57.595 58.200 0.539 0.000 0.889 112 S CB 1.345 64.717 63.200 0.287 0.000 1.116 112 S HN 0.574 nan 8.310 nan 0.000 0.486 113 L N 1.837 123.307 121.223 0.412 0.000 2.318 113 L HA 0.516 4.852 4.340 -0.007 0.000 0.277 113 L C -1.043 175.847 176.870 0.032 0.000 1.008 113 L CA -0.129 54.772 54.840 0.101 0.000 0.846 113 L CB 1.061 43.170 42.059 0.083 0.000 1.220 113 L HN 1.060 nan 8.230 nan 0.000 0.423 114 Q N 4.918 124.701 119.800 -0.027 0.000 2.339 114 Q HA 0.241 4.577 4.340 -0.007 0.000 0.268 114 Q C -0.766 175.198 176.000 -0.059 0.000 1.027 114 Q CA -0.411 55.384 55.803 -0.014 0.000 0.759 114 Q CB 1.014 29.765 28.738 0.022 0.000 1.244 114 Q HN 0.648 nan 8.270 nan 0.000 0.464 115 D N 3.645 124.012 120.400 -0.054 0.000 2.697 115 D HA -0.214 4.422 4.640 -0.007 0.000 0.238 115 D C 0.606 176.849 176.300 -0.095 0.000 1.152 115 D CA 1.453 55.419 54.000 -0.057 0.000 0.666 115 D CB -1.135 39.647 40.800 -0.030 0.000 1.037 115 D HN 1.123 nan 8.370 nan 0.000 0.423 116 G N -0.995 107.710 108.800 -0.159 0.000 2.155 116 G HA2 -0.340 3.616 3.960 -0.007 0.000 0.257 116 G HA3 -0.340 3.616 3.960 -0.007 0.000 0.257 116 G C 0.385 175.103 174.900 -0.304 0.000 0.983 116 G CA 0.479 45.447 45.100 -0.221 0.000 0.676 116 G HN 0.883 nan 8.290 nan 0.000 0.528 117 C N 0.232 119.352 119.300 -0.300 0.000 2.441 117 C HA 0.781 5.237 4.460 -0.007 0.000 0.318 117 C C 0.259 175.077 174.990 -0.288 0.000 1.222 117 C CA -1.584 57.282 59.018 -0.254 0.000 1.474 117 C CB 0.051 27.732 27.740 -0.097 0.000 2.125 117 C HN 0.309 nan 8.230 nan 0.000 0.479 118 F N 6.023 125.899 119.950 -0.124 0.000 2.412 118 F HA 0.530 5.054 4.527 -0.005 0.000 0.348 118 F C 0.682 176.349 175.800 -0.222 0.000 1.102 118 F CA -0.375 57.497 58.000 -0.212 0.000 1.196 118 F CB 0.688 39.445 39.000 -0.406 0.000 1.144 118 F HN 0.272 nan 8.300 nan 0.000 0.541 119 I N 4.635 125.282 120.570 0.128 0.000 2.355 119 I HA 0.223 4.389 4.170 -0.007 0.000 0.288 119 I C -0.900 175.402 176.117 0.308 0.000 0.999 119 I CA -1.071 60.312 61.300 0.139 0.000 1.163 119 I CB 0.799 38.895 38.000 0.158 0.000 1.316 119 I HN 0.378 nan 8.210 nan 0.000 0.454 120 Y N 4.931 125.393 120.300 0.270 0.000 2.341 120 Y HA 0.491 5.038 4.550 -0.005 0.000 0.338 120 Y C 0.186 176.194 175.900 0.181 0.000 0.965 120 Y CA -1.575 56.661 58.100 0.227 0.000 1.108 120 Y CB 1.595 40.205 38.460 0.250 0.000 1.180 120 Y HN 0.355 nan 8.280 nan 0.000 0.458 121 K N 3.045 123.603 120.400 0.264 0.000 2.413 121 K HA 0.718 5.034 4.320 -0.007 0.000 0.257 121 K C -1.367 175.252 176.600 0.031 0.000 0.946 121 K CA -0.714 55.658 56.287 0.142 0.000 0.823 121 K CB 2.213 34.767 32.500 0.090 0.000 1.109 121 K HN 0.334 nan 8.250 nan 0.000 0.427 122 V N 2.472 122.409 119.914 0.038 0.000 2.604 122 V HA 0.442 4.558 4.120 -0.007 0.000 0.305 122 V C -0.519 175.549 176.094 -0.044 0.000 1.043 122 V CA -1.028 61.230 62.300 -0.069 0.000 0.888 122 V CB 1.804 33.611 31.823 -0.028 0.000 0.995 122 V HN 0.649 nan 8.190 nan 0.000 0.429 123 K N 3.360 123.704 120.400 -0.094 0.000 2.376 123 K HA 0.636 4.951 4.320 -0.007 0.000 0.257 123 K C -1.663 174.937 176.600 0.001 0.000 0.939 123 K CA -0.412 55.841 56.287 -0.056 0.000 0.809 123 K CB 2.480 34.927 32.500 -0.088 0.000 1.121 123 K HN 0.631 nan 8.250 nan 0.000 0.425 124 F N 4.149 124.002 119.950 -0.162 0.000 2.547 124 F HA 0.542 5.069 4.527 0.001 0.000 0.316 124 F C -1.188 174.541 175.800 -0.117 0.000 1.121 124 F CA -0.786 57.142 58.000 -0.120 0.000 0.911 124 F CB 1.028 39.989 39.000 -0.065 0.000 1.179 124 F HN 0.350 nan 8.300 nan 0.000 0.443 125 I N 5.271 125.715 120.570 -0.210 0.000 2.468 125 I HA 0.428 4.594 4.170 -0.007 0.000 0.284 125 I C -0.248 175.724 176.117 -0.240 0.000 1.038 125 I CA -0.667 60.562 61.300 -0.117 0.000 1.083 125 I CB 1.901 39.835 38.000 -0.111 0.000 1.223 125 I HN 0.743 nan 8.210 nan 0.000 0.443 126 G N 6.035 114.825 108.800 -0.017 0.000 2.417 126 G HA2 0.663 4.619 3.960 -0.007 0.000 0.320 126 G HA3 0.663 4.619 3.960 -0.007 0.000 0.320 126 G C -0.703 174.247 174.900 0.084 0.000 1.204 126 G CA -0.463 44.685 45.100 0.080 0.000 0.923 126 G HN 0.468 nan 8.290 nan 0.000 0.466 127 V N 0.548 120.390 119.914 -0.120 0.000 3.141 127 V HA 0.755 4.871 4.120 -0.007 0.000 0.312 127 V C 0.547 176.436 176.094 -0.342 0.000 1.157 127 V CA -1.050 61.168 62.300 -0.137 0.000 1.041 127 V CB 1.798 33.554 31.823 -0.112 0.000 1.071 127 V HN 0.772 nan 8.190 nan 0.000 0.441 128 N N -0.303 118.286 118.700 -0.185 0.000 2.741 128 N HA -0.207 4.529 4.740 -0.007 0.000 0.251 128 N C -0.766 174.613 175.510 -0.219 0.000 1.112 128 N CA 1.091 54.030 53.050 -0.185 0.000 0.750 128 N CB -1.576 36.797 38.487 -0.189 0.000 1.119 128 N HN 0.754 nan 8.380 nan 0.000 0.561 129 F N 0.790 120.702 119.950 -0.062 0.000 2.438 129 F HA 0.341 4.873 4.527 0.008 0.000 0.356 129 F C -1.288 174.488 175.800 -0.041 0.000 1.099 129 F CA -1.650 56.305 58.000 -0.074 0.000 1.185 129 F CB 0.680 39.600 39.000 -0.134 0.000 1.115 129 F HN -0.067 nan 8.300 nan 0.000 0.526 130 P HA -0.008 nan 4.420 nan 0.000 0.268 130 P C 0.494 177.835 177.300 0.068 0.000 1.205 130 P CA 0.126 63.278 63.100 0.088 0.000 0.771 130 P CB 0.883 32.627 31.700 0.073 0.000 0.858 131 S N 1.342 117.068 115.700 0.043 0.000 2.399 131 S HA -0.174 4.292 4.470 -0.007 0.000 0.231 131 S C 1.173 175.773 174.600 0.000 0.000 1.022 131 S CA 1.422 59.636 58.200 0.024 0.000 0.983 131 S CB -0.686 62.527 63.200 0.021 0.000 0.803 131 S HN 0.603 nan 8.310 nan 0.000 0.480 132 D N 1.270 121.670 120.400 -0.001 0.000 2.339 132 D HA 0.180 4.816 4.640 -0.007 0.000 0.217 132 D C 0.921 177.198 176.300 -0.039 0.000 1.050 132 D CA 0.130 54.120 54.000 -0.018 0.000 0.856 132 D CB -0.457 40.338 40.800 -0.009 0.000 0.922 132 D HN 0.446 nan 8.370 nan 0.000 0.518 133 G N 2.116 110.893 108.800 -0.039 0.000 2.606 133 G HA2 0.215 4.171 3.960 -0.007 0.000 0.252 133 G HA3 0.215 4.171 3.960 -0.007 0.000 0.252 133 G C -1.259 173.532 174.900 -0.181 0.000 1.206 133 G CA -0.923 44.123 45.100 -0.090 0.000 0.861 133 G HN -0.103 nan 8.290 nan 0.000 0.561 134 P HA -0.096 nan 4.420 nan 0.000 0.222 134 P C 1.797 178.906 177.300 -0.318 0.000 1.147 134 P CA 0.516 63.400 63.100 -0.361 0.000 0.790 134 P CB 0.215 31.583 31.700 -0.553 0.000 0.780 135 V N -0.030 119.686 119.914 -0.331 0.000 2.302 135 V HA -0.166 3.949 4.120 -0.007 0.000 0.243 135 V C 2.644 178.598 176.094 -0.235 0.000 1.036 135 V CA 1.658 63.771 62.300 -0.312 0.000 1.020 135 V CB -0.994 30.482 31.823 -0.579 0.000 0.657 135 V HN 0.013 nan 8.190 nan 0.000 0.453 136 M N -0.605 118.878 119.600 -0.194 0.000 2.319 136 M HA -0.024 4.452 4.480 -0.007 0.000 0.265 136 M C 1.804 178.048 176.300 -0.094 0.000 1.068 136 M CA 1.243 56.481 55.300 -0.104 0.000 1.118 136 M CB -0.935 31.632 32.600 -0.055 0.000 1.395 136 M HN 0.317 nan 8.290 nan 0.000 0.435 137 Q N 0.577 120.309 119.800 -0.114 0.000 2.280 137 Q HA 0.107 4.443 4.340 -0.007 0.000 0.201 137 Q C -0.096 175.831 176.000 -0.122 0.000 0.890 137 Q CA 0.017 55.759 55.803 -0.103 0.000 0.947 137 Q CB 0.124 28.807 28.738 -0.091 0.000 1.081 137 Q HN 0.440 nan 8.270 nan 0.000 0.502 138 K N 0.469 120.777 120.400 -0.153 0.000 3.148 138 K HA -0.212 4.104 4.320 -0.007 0.000 0.267 138 K C 0.255 176.759 176.600 -0.160 0.000 0.996 138 K CA 0.575 56.753 56.287 -0.181 0.000 0.737 138 K CB -0.938 31.446 32.500 -0.193 0.000 1.308 138 K HN 0.143 nan 8.250 nan 0.000 0.470 139 K N 0.312 120.617 120.400 -0.159 0.000 2.397 139 K HA 0.006 4.322 4.320 -0.007 0.000 0.202 139 K C 0.560 177.081 176.600 -0.133 0.000 1.022 139 K CA 0.505 56.712 56.287 -0.134 0.000 1.141 139 K CB 0.555 32.979 32.500 -0.127 0.000 0.857 139 K HN 0.446 nan 8.250 nan 0.000 0.514 140 T N -0.648 113.816 114.554 -0.150 0.000 2.909 140 T HA 0.395 4.741 4.350 -0.007 0.000 0.286 140 T C 0.418 175.049 174.700 -0.114 0.000 1.002 140 T CA -0.868 61.154 62.100 -0.131 0.000 1.074 140 T CB 0.963 69.743 68.868 -0.147 0.000 0.984 140 T HN 0.156 nan 8.240 nan 0.000 0.495 141 M N 0.697 120.247 119.600 -0.083 0.000 3.101 141 M HA 0.609 5.085 4.480 -0.007 0.000 0.307 141 M C 0.320 176.617 176.300 -0.005 0.000 1.315 141 M CA -0.708 54.570 55.300 -0.036 0.000 0.734 141 M CB 0.108 32.700 32.600 -0.013 0.000 1.392 141 M HN 1.207 nan 8.290 nan 0.000 0.496 142 G N 0.197 108.968 108.800 -0.047 0.000 2.663 142 G HA2 -0.137 3.819 3.960 -0.007 0.000 0.686 142 G HA3 -0.137 3.819 3.960 -0.007 0.000 0.686 142 G C -1.475 173.412 174.900 -0.021 0.000 1.246 142 G CA -1.135 43.971 45.100 0.011 0.000 0.795 142 G HN 0.616 nan 8.290 nan 0.000 0.627 143 W N 0.817 122.211 121.300 0.157 0.000 2.251 143 W HA 0.581 5.232 4.660 -0.015 0.000 0.329 143 W C 0.941 177.523 176.519 0.104 0.000 1.234 143 W CA -0.482 56.940 57.345 0.129 0.000 1.228 143 W CB 0.786 30.304 29.460 0.097 0.000 1.135 143 W HN 0.511 nan 8.180 nan 0.000 0.576 144 E N 1.039 121.466 120.200 0.378 0.000 2.345 144 E HA 0.386 4.731 4.350 -0.007 0.000 0.259 144 E C -0.090 176.611 176.600 0.168 0.000 1.117 144 E CA -0.359 56.179 56.400 0.230 0.000 0.913 144 E CB 1.082 30.886 29.700 0.173 0.000 1.057 144 E HN 0.479 nan 8.360 nan 0.000 0.432 145 A N 1.472 124.351 122.820 0.099 0.000 2.462 145 A HA 0.292 4.608 4.320 -0.007 0.000 0.243 145 A C 0.310 177.886 177.584 -0.014 0.000 1.076 145 A CA 0.092 52.153 52.037 0.039 0.000 0.773 145 A CB 0.090 19.109 19.000 0.032 0.000 1.010 145 A HN 0.552 nan 8.150 nan 0.000 0.493 146 S N 0.549 116.206 115.700 -0.072 0.000 2.671 146 S HA 0.847 5.313 4.470 -0.007 0.000 0.299 146 S C -0.528 174.002 174.600 -0.117 0.000 1.116 146 S CA -0.553 57.577 58.200 -0.116 0.000 0.912 146 S CB 1.850 64.919 63.200 -0.218 0.000 1.130 146 S HN 0.732 nan 8.310 nan 0.000 0.501 147 T N 1.270 115.761 114.554 -0.107 0.000 2.906 147 T HA 0.432 4.777 4.350 -0.007 0.000 0.302 147 T C -0.985 173.685 174.700 -0.050 0.000 1.002 147 T CA -0.452 61.607 62.100 -0.068 0.000 0.988 147 T CB 1.201 70.034 68.868 -0.058 0.000 0.972 147 T HN 0.741 nan 8.240 nan 0.000 0.447 148 E N 2.452 122.597 120.200 -0.091 0.000 2.301 148 E HA 0.339 4.684 4.350 -0.007 0.000 0.275 148 E C -0.153 176.341 176.600 -0.176 0.000 1.030 148 E CA -0.897 55.415 56.400 -0.147 0.000 0.852 148 E CB 0.748 30.323 29.700 -0.209 0.000 1.060 148 E HN 0.257 nan 8.360 nan 0.000 0.401 149 R N 5.119 125.474 120.500 -0.240 0.000 2.246 149 R HA 0.284 4.620 4.340 -0.007 0.000 0.332 149 R C -1.549 174.472 176.300 -0.465 0.000 0.974 149 R CA -0.576 55.222 56.100 -0.503 0.000 0.837 149 R CB -0.067 30.053 30.300 -0.301 0.000 1.145 149 R HN 0.458 nan 8.270 nan 0.000 0.467 150 L N 5.993 126.806 121.223 -0.683 0.000 2.334 150 L HA 0.604 4.940 4.340 -0.007 0.000 0.273 150 L C -0.707 175.965 176.870 -0.329 0.000 1.013 150 L CA -0.875 53.676 54.840 -0.481 0.000 0.816 150 L CB 1.382 43.089 42.059 -0.587 0.000 1.278 150 L HN 0.570 nan 8.230 nan 0.000 0.431 151 Y N 0.236 120.381 120.300 -0.258 0.000 2.558 151 Y HA 0.733 5.276 4.550 -0.011 0.000 0.333 151 Y C -3.112 172.755 175.900 -0.055 0.000 1.125 151 Y CA -2.443 55.584 58.100 -0.123 0.000 1.039 151 Y CB 1.222 39.623 38.460 -0.097 0.000 1.331 151 Y HN 0.340 nan 8.280 nan 0.000 0.456 152 P HA 0.435 nan 4.420 nan 0.000 0.284 152 P C -1.259 176.041 177.300 0.001 0.000 1.253 152 P CA -0.313 62.734 63.100 -0.089 0.000 0.800 152 P CB 2.222 33.907 31.700 -0.027 0.000 0.961 153 R N 1.911 122.368 120.500 -0.072 0.000 2.579 153 R HA 0.165 4.501 4.340 -0.007 0.000 0.260 153 R C -0.866 175.414 176.300 -0.034 0.000 1.103 153 R CA -0.350 55.754 56.100 0.007 0.000 0.942 153 R CB 0.799 31.152 30.300 0.087 0.000 1.251 153 R HN 0.407 nan 8.270 nan 0.000 0.450 154 D N 2.926 123.322 120.400 -0.005 0.000 2.751 154 D HA -0.199 4.437 4.640 -0.007 0.000 0.233 154 D C 0.661 176.953 176.300 -0.014 0.000 1.149 154 D CA 2.132 56.126 54.000 -0.010 0.000 0.682 154 D CB -0.748 40.043 40.800 -0.015 0.000 1.068 154 D HN 1.073 nan 8.370 nan 0.000 0.429 155 G N -2.006 106.786 108.800 -0.013 0.000 2.179 155 G HA2 -0.295 3.660 3.960 -0.007 0.000 0.260 155 G HA3 -0.295 3.660 3.960 -0.007 0.000 0.260 155 G C 0.517 175.413 174.900 -0.007 0.000 0.977 155 G CA 1.217 46.320 45.100 0.004 0.000 0.641 155 G HN 1.150 nan 8.290 nan 0.000 0.533 156 V N -2.650 117.217 119.914 -0.079 0.000 3.158 156 V HA 0.935 5.051 4.120 -0.007 0.000 0.315 156 V C 0.055 175.944 176.094 -0.342 0.000 1.148 156 V CA -1.376 60.830 62.300 -0.156 0.000 1.042 156 V CB 2.015 33.800 31.823 -0.062 0.000 1.101 156 V HN 0.804 nan 8.190 nan 0.000 0.448 157 L N 1.590 122.544 121.223 -0.447 0.000 2.307 157 L HA 0.682 5.018 4.340 -0.007 0.000 0.284 157 L C -0.199 176.529 176.870 -0.236 0.000 1.023 157 L CA -0.051 54.562 54.840 -0.378 0.000 0.810 157 L CB 1.082 42.885 42.059 -0.427 0.000 1.231 157 L HN 0.848 nan 8.230 nan 0.000 0.423 158 K N 3.112 123.222 120.400 -0.482 0.000 2.328 158 K HA 0.877 5.192 4.320 -0.007 0.000 0.246 158 K C -0.805 175.473 176.600 -0.537 0.000 0.955 158 K CA -0.974 54.957 56.287 -0.594 0.000 0.817 158 K CB 2.187 34.198 32.500 -0.815 0.000 1.208 158 K HN 0.800 nan 8.250 nan 0.000 0.432 159 G N 1.265 109.880 108.800 -0.308 0.000 2.719 159 G HA2 0.467 4.423 3.960 -0.007 0.000 0.298 159 G HA3 0.467 4.423 3.960 -0.007 0.000 0.298 159 G C -1.565 173.282 174.900 -0.088 0.000 1.411 159 G CA -0.380 44.637 45.100 -0.138 0.000 0.991 159 G HN 0.428 nan 8.290 nan 0.000 0.509 160 E N 0.075 120.236 120.200 -0.065 0.000 2.248 160 E HA 0.674 5.020 4.350 -0.007 0.000 0.267 160 E C -0.505 176.000 176.600 -0.158 0.000 0.877 160 E CA -0.478 55.867 56.400 -0.093 0.000 0.759 160 E CB 2.525 32.179 29.700 -0.076 0.000 1.182 160 E HN 0.512 nan 8.360 nan 0.000 0.418 161 I N 0.841 121.297 120.570 -0.190 0.000 2.686 161 I HA 0.379 4.545 4.170 -0.007 0.000 0.295 161 I C -0.766 175.184 176.117 -0.279 0.000 1.114 161 I CA -0.907 60.248 61.300 -0.242 0.000 1.038 161 I CB 2.085 39.880 38.000 -0.342 0.000 1.238 161 I HN 0.478 nan 8.210 nan 0.000 0.420 162 H N 4.615 123.623 119.070 -0.102 0.000 2.724 162 H HA 0.400 4.944 4.556 -0.020 0.000 0.278 162 H C -0.772 174.489 175.328 -0.111 0.000 1.159 162 H CA -0.455 55.548 56.048 -0.076 0.000 1.254 162 H CB 0.891 30.624 29.762 -0.047 0.000 1.412 162 H HN 0.353 nan 8.280 nan 0.000 0.488 163 K N 1.746 122.133 120.400 -0.022 0.000 2.185 163 K HA 0.834 5.149 4.320 -0.007 0.000 0.240 163 K C -0.848 175.867 176.600 0.190 0.000 0.983 163 K CA -1.053 55.219 56.287 -0.025 0.000 0.873 163 K CB 2.129 34.402 32.500 -0.378 0.000 1.118 163 K HN 0.491 nan 8.250 nan 0.000 0.441 164 A N 1.957 124.967 122.820 0.316 0.000 2.486 164 A HA 0.528 4.844 4.320 -0.007 0.000 0.300 164 A C -1.377 176.406 177.584 0.332 0.000 1.048 164 A CA -0.738 51.475 52.037 0.293 0.000 0.696 164 A CB 0.882 19.966 19.000 0.141 0.000 1.278 164 A HN 0.598 nan 8.150 nan 0.000 0.405 165 L N 2.242 123.553 121.223 0.147 0.000 2.289 165 L HA 0.385 4.720 4.340 -0.007 0.000 0.285 165 L C 0.160 177.103 176.870 0.121 0.000 1.049 165 L CA -0.545 54.261 54.840 -0.056 0.000 0.804 165 L CB 1.654 43.624 42.059 -0.149 0.000 1.195 165 L HN 0.708 nan 8.230 nan 0.000 0.428 166 K N 4.312 124.744 120.400 0.053 0.000 2.298 166 K HA 0.440 4.756 4.320 -0.007 0.000 0.280 166 K C -0.832 175.727 176.600 -0.068 0.000 1.032 166 K CA -0.307 55.961 56.287 -0.033 0.000 0.958 166 K CB 0.937 33.428 32.500 -0.015 0.000 0.978 166 K HN 0.420 nan 8.250 nan 0.000 0.472 167 L N 2.930 124.082 121.223 -0.118 0.000 2.334 167 L HA 0.241 4.577 4.340 -0.007 0.000 0.275 167 L C 1.306 178.127 176.870 -0.083 0.000 1.036 167 L CA -0.593 54.196 54.840 -0.085 0.000 0.807 167 L CB 1.342 43.362 42.059 -0.065 0.000 1.231 167 L HN 0.589 nan 8.230 nan 0.000 0.438 168 K N 0.711 121.072 120.400 -0.065 0.000 2.281 168 K HA -0.183 4.133 4.320 -0.007 0.000 0.203 168 K C 0.536 177.111 176.600 -0.041 0.000 1.046 168 K CA 1.589 57.847 56.287 -0.048 0.000 0.938 168 K CB 0.054 32.527 32.500 -0.044 0.000 0.737 168 K HN 0.622 nan 8.250 nan 0.000 0.458 169 D N -1.312 119.061 120.400 -0.046 0.000 2.201 169 D HA 0.019 4.654 4.640 -0.007 0.000 0.209 169 D C 0.640 176.917 176.300 -0.039 0.000 0.961 169 D CA 1.156 55.135 54.000 -0.035 0.000 0.861 169 D CB 0.606 41.389 40.800 -0.029 0.000 0.997 169 D HN 0.292 nan 8.370 nan 0.000 0.486 170 G N -0.629 108.134 108.800 -0.063 0.000 2.467 170 G HA2 0.357 4.313 3.960 -0.007 0.000 0.226 170 G HA3 0.357 4.313 3.960 -0.007 0.000 0.226 170 G C 0.038 174.878 174.900 -0.101 0.000 1.162 170 G CA -0.414 44.641 45.100 -0.075 0.000 0.838 170 G HN 0.535 nan 8.290 nan 0.000 0.498 171 G N -0.858 107.841 108.800 -0.168 0.000 2.827 171 G HA2 0.760 4.716 3.960 -0.007 0.000 0.296 171 G HA3 0.760 4.716 3.960 -0.007 0.000 0.296 171 G C -1.430 173.267 174.900 -0.339 0.000 1.362 171 G CA -0.783 44.222 45.100 -0.159 0.000 0.809 171 G HN 0.402 nan 8.290 nan 0.000 0.522 172 H N -1.698 117.422 119.070 0.085 0.000 2.747 172 H HA 0.548 5.099 4.556 -0.007 0.000 0.371 172 H C -1.717 173.729 175.328 0.197 0.000 1.161 172 H CA -0.403 55.715 56.048 0.118 0.000 1.167 172 H CB 2.497 32.315 29.762 0.093 0.000 1.732 172 H HN 0.472 nan 8.280 nan 0.000 0.544 173 Y N 2.906 123.317 120.300 0.186 0.000 2.376 173 Y HA 0.343 4.893 4.550 -0.000 0.000 0.326 173 Y C -1.404 174.616 175.900 0.200 0.000 0.970 173 Y CA -1.140 57.057 58.100 0.162 0.000 1.248 173 Y CB 0.256 38.788 38.460 0.119 0.000 1.117 173 Y HN 0.479 nan 8.280 nan 0.000 0.476 174 L N 6.666 127.866 121.223 -0.039 0.000 2.380 174 L HA 0.566 4.902 4.340 -0.007 0.000 0.273 174 L C -0.627 176.122 176.870 -0.202 0.000 1.138 174 L CA -0.809 53.992 54.840 -0.064 0.000 0.832 174 L CB 0.548 42.611 42.059 0.007 0.000 1.124 174 L HN 0.335 nan 8.230 nan 0.000 0.454 175 V N 1.912 121.781 119.914 -0.075 0.000 2.733 175 V HA 0.316 4.432 4.120 -0.007 0.000 0.306 175 V C -0.420 175.697 176.094 0.037 0.000 1.084 175 V CA -0.720 61.482 62.300 -0.164 0.000 0.905 175 V CB 2.005 33.740 31.823 -0.148 0.000 1.010 175 V HN 0.772 nan 8.190 nan 0.000 0.424 176 E N 3.164 123.358 120.200 -0.009 0.000 2.156 176 E HA 0.549 4.894 4.350 -0.007 0.000 0.279 176 E C -1.842 174.810 176.600 0.088 0.000 0.965 176 E CA -0.537 55.887 56.400 0.040 0.000 0.789 176 E CB 1.172 30.870 29.700 -0.003 0.000 1.098 176 E HN 0.483 nan 8.360 nan 0.000 0.397 177 F N 3.152 122.960 119.950 -0.237 0.000 2.436 177 F HA 0.410 4.929 4.527 -0.012 0.000 0.340 177 F C 0.180 175.857 175.800 -0.205 0.000 1.113 177 F CA -0.723 57.143 58.000 -0.224 0.000 1.022 177 F CB 1.548 40.402 39.000 -0.244 0.000 1.128 177 F HN 0.235 nan 8.300 nan 0.000 0.466 178 K N 2.705 123.073 120.400 -0.053 0.000 2.579 178 K HA 0.553 4.869 4.320 -0.007 0.000 0.250 178 K C -1.066 175.445 176.600 -0.149 0.000 0.952 178 K CA -0.511 55.721 56.287 -0.092 0.000 0.857 178 K CB 2.016 34.461 32.500 -0.093 0.000 1.123 178 K HN 0.520 nan 8.250 nan 0.000 0.433 179 S N 2.359 117.929 115.700 -0.216 0.000 2.568 179 S HA 0.622 5.088 4.470 -0.007 0.000 0.302 179 S C -0.568 173.680 174.600 -0.587 0.000 1.082 179 S CA -0.779 57.178 58.200 -0.405 0.000 1.009 179 S CB 1.097 63.975 63.200 -0.536 0.000 1.069 179 S HN 0.368 nan 8.310 nan 0.000 0.500 180 I N 1.986 122.192 120.570 -0.606 0.000 2.478 180 I HA 0.361 4.526 4.170 -0.007 0.000 0.287 180 I C -1.464 174.364 176.117 -0.482 0.000 1.042 180 I CA -0.388 60.623 61.300 -0.483 0.000 1.067 180 I CB 1.058 38.909 38.000 -0.248 0.000 1.233 180 I HN 0.567 nan 8.210 nan 0.000 0.431 181 Y N 6.242 126.550 120.300 0.013 0.000 2.342 181 Y HA 0.702 5.251 4.550 -0.002 0.000 0.338 181 Y C -0.146 175.843 175.900 0.148 0.000 0.965 181 Y CA -0.786 57.413 58.100 0.167 0.000 1.159 181 Y CB 1.370 40.080 38.460 0.417 0.000 1.157 181 Y HN 0.360 nan 8.280 nan 0.000 0.486 182 M N 3.637 123.192 119.600 -0.074 0.000 2.085 182 M HA 0.613 5.089 4.480 -0.007 0.000 0.309 182 M C -0.456 175.722 176.300 -0.203 0.000 0.947 182 M CA -0.725 54.556 55.300 -0.032 0.000 0.918 182 M CB 1.738 34.259 32.600 -0.132 0.000 1.504 182 M HN 0.691 nan 8.290 nan 0.000 0.420 183 A N 2.867 125.729 122.820 0.070 0.000 2.371 183 A HA 0.367 4.683 4.320 -0.007 0.000 0.257 183 A C 0.857 178.394 177.584 -0.079 0.000 1.089 183 A CA -0.396 51.598 52.037 -0.072 0.000 0.794 183 A CB 0.611 19.418 19.000 -0.321 0.000 1.029 183 A HN 0.983 nan 8.150 nan 0.000 0.488 184 K N 0.422 120.757 120.400 -0.108 0.000 2.097 184 K HA -0.076 4.239 4.320 -0.007 0.000 0.206 184 K C 0.157 176.724 176.600 -0.055 0.000 1.049 184 K CA 1.262 57.499 56.287 -0.083 0.000 0.933 184 K CB -0.034 32.416 32.500 -0.082 0.000 0.717 184 K HN 0.562 nan 8.250 nan 0.000 0.442 185 K N 1.386 121.749 120.400 -0.062 0.000 2.323 185 K HA 0.216 4.532 4.320 -0.007 0.000 0.259 185 K C -2.622 173.964 176.600 -0.022 0.000 0.947 185 K CA -2.138 54.127 56.287 -0.037 0.000 0.819 185 K CB 1.803 34.279 32.500 -0.039 0.000 1.109 185 K HN -0.122 nan 8.250 nan 0.000 0.429 186 P HA -0.065 nan 4.420 nan 0.000 0.252 186 P C -0.228 177.109 177.300 0.061 0.000 1.183 186 P CA 0.145 63.284 63.100 0.065 0.000 0.973 186 P CB 0.246 31.980 31.700 0.056 0.000 0.990 187 V N 3.610 123.564 119.914 0.066 0.000 3.234 187 V HA 0.154 4.269 4.120 -0.007 0.000 0.317 187 V C 0.810 176.999 176.094 0.158 0.000 1.081 187 V CA -0.863 61.458 62.300 0.034 0.000 1.037 187 V CB 1.555 33.306 31.823 -0.119 0.000 1.148 187 V HN 0.435 nan 8.190 nan 0.000 0.453 188 Q N 1.543 121.407 119.800 0.107 0.000 2.263 188 Q HA 0.162 4.498 4.340 -0.007 0.000 0.289 188 Q C -1.013 175.105 176.000 0.196 0.000 1.061 188 Q CA 0.387 56.260 55.803 0.117 0.000 0.927 188 Q CB 0.322 29.093 28.738 0.054 0.000 1.154 188 Q HN 0.507 nan 8.270 nan 0.000 0.378 189 L N 7.356 128.651 121.223 0.120 0.000 2.307 189 L HA 0.523 4.859 4.340 -0.007 0.000 0.282 189 L C -1.749 175.124 176.870 0.005 0.000 1.051 189 L CA -1.897 52.968 54.840 0.041 0.000 0.804 189 L CB 1.005 43.052 42.059 -0.019 0.000 1.197 189 L HN 0.671 nan 8.230 nan 0.000 0.431 190 P HA 0.313 nan 4.420 nan 0.000 0.297 190 P C -0.293 177.021 177.300 0.023 0.000 1.307 190 P CA -0.361 62.700 63.100 -0.064 0.000 0.773 190 P CB 1.058 32.617 31.700 -0.235 0.000 1.265 191 G N -1.431 107.409 108.800 0.067 0.000 2.695 191 G HA2 0.232 4.188 3.960 -0.007 0.000 0.213 191 G HA3 0.232 4.188 3.960 -0.007 0.000 0.213 191 G C -1.197 173.877 174.900 0.291 0.000 1.406 191 G CA -0.554 44.650 45.100 0.174 0.000 1.049 191 G HN 0.466 nan 8.290 nan 0.000 0.573 192 Y N 1.306 121.713 120.300 0.179 0.000 2.480 192 Y HA 0.451 4.995 4.550 -0.010 0.000 0.341 192 Y C -0.048 175.982 175.900 0.216 0.000 1.031 192 Y CA -0.040 58.153 58.100 0.155 0.000 1.295 192 Y CB -0.196 38.317 38.460 0.089 0.000 1.162 192 Y HN 0.496 nan 8.280 nan 0.000 0.523 193 Y N 3.115 123.270 120.300 -0.241 0.000 2.840 193 Y HA 0.683 5.230 4.550 -0.004 0.000 0.324 193 Y C -2.281 173.303 175.900 -0.527 0.000 1.378 193 Y CA -1.893 56.097 58.100 -0.184 0.000 1.077 193 Y CB 1.204 39.631 38.460 -0.056 0.000 1.361 193 Y HN 0.320 nan 8.280 nan 0.000 0.459 194 Y N 0.339 120.498 120.300 -0.235 0.000 2.499 194 Y HA 0.694 5.238 4.550 -0.009 0.000 0.347 194 Y C -0.962 174.708 175.900 -0.382 0.000 0.987 194 Y CA -1.308 56.584 58.100 -0.347 0.000 1.044 194 Y CB 2.490 40.867 38.460 -0.138 0.000 1.245 194 Y HN 0.514 nan 8.280 nan 0.000 0.461 195 V N 3.107 122.888 119.914 -0.223 0.000 2.443 195 V HA 0.282 4.397 4.120 -0.007 0.000 0.293 195 V C -0.993 175.022 176.094 -0.131 0.000 1.021 195 V CA -0.971 61.208 62.300 -0.203 0.000 0.848 195 V CB 1.478 33.134 31.823 -0.278 0.000 0.998 195 V HN 0.695 nan 8.190 nan 0.000 0.424 196 D N 2.928 123.269 120.400 -0.099 0.000 2.210 196 D HA 0.661 5.297 4.640 -0.007 0.000 0.249 196 D C -0.205 176.035 176.300 -0.099 0.000 1.078 196 D CA 0.170 54.116 54.000 -0.089 0.000 0.875 196 D CB 1.971 42.730 40.800 -0.067 0.000 1.175 196 D HN 0.529 nan 8.370 nan 0.000 0.440 197 S N 1.264 116.901 115.700 -0.105 0.000 2.588 197 S HA 0.568 5.034 4.470 -0.007 0.000 0.275 197 S C -0.681 173.874 174.600 -0.074 0.000 1.130 197 S CA -0.923 57.213 58.200 -0.107 0.000 0.855 197 S CB 2.730 65.834 63.200 -0.160 0.000 1.116 197 S HN 0.345 nan 8.310 nan 0.000 0.472 198 K N 1.818 122.189 120.400 -0.048 0.000 2.619 198 K HA 0.474 4.790 4.320 -0.007 0.000 0.251 198 K C -2.078 174.543 176.600 0.035 0.000 0.987 198 K CA -0.382 55.914 56.287 0.016 0.000 0.844 198 K CB 1.270 33.804 32.500 0.056 0.000 1.237 198 K HN 0.633 nan 8.250 nan 0.000 0.447 199 L N 3.980 125.255 121.223 0.087 0.000 2.322 199 L HA 0.542 4.877 4.340 -0.007 0.000 0.281 199 L C -1.321 175.704 176.870 0.257 0.000 1.014 199 L CA -0.322 54.608 54.840 0.151 0.000 0.815 199 L CB 1.182 43.330 42.059 0.148 0.000 1.247 199 L HN 0.638 nan 8.230 nan 0.000 0.421 200 D N 5.509 126.078 120.400 0.281 0.000 2.738 200 D HA 0.406 5.042 4.640 -0.007 0.000 0.237 200 D C -0.526 175.952 176.300 0.296 0.000 1.123 200 D CA -0.189 53.983 54.000 0.287 0.000 0.856 200 D CB 2.845 43.805 40.800 0.267 0.000 1.552 200 D HN 0.351 nan 8.370 nan 0.000 0.480 201 I N 1.447 122.185 120.570 0.280 0.000 2.337 201 I HA 0.043 4.209 4.170 -0.007 0.000 0.291 201 I C 1.734 177.967 176.117 0.194 0.000 1.046 201 I CA -0.019 61.437 61.300 0.260 0.000 1.324 201 I CB 1.167 39.336 38.000 0.281 0.000 1.409 201 I HN 0.434 nan 8.210 nan 0.000 0.494 202 T N 0.437 115.079 114.554 0.146 0.000 3.037 202 T HA 0.095 4.441 4.350 -0.007 0.000 0.252 202 T C 0.624 175.331 174.700 0.013 0.000 1.073 202 T CA -0.094 62.053 62.100 0.078 0.000 1.091 202 T CB 0.317 69.221 68.868 0.060 0.000 0.935 202 T HN 0.486 nan 8.240 nan 0.000 0.488 203 S N 0.788 116.485 115.700 -0.005 0.000 2.535 203 S HA 0.586 5.052 4.470 -0.007 0.000 0.272 203 S C -1.832 172.682 174.600 -0.143 0.000 1.149 203 S CA -0.828 57.301 58.200 -0.118 0.000 0.888 203 S CB 1.215 64.346 63.200 -0.115 0.000 1.110 203 S HN 0.884 nan 8.310 nan 0.000 0.463 204 H N 0.557 119.442 119.070 -0.308 0.000 3.094 204 H HA 0.619 5.172 4.556 -0.006 0.000 0.346 204 H C -0.707 174.350 175.328 -0.451 0.000 1.238 204 H CA -1.024 54.721 56.048 -0.504 0.000 1.209 204 H CB 0.187 29.405 29.762 -0.907 0.000 1.911 204 H HN 0.591 nan 8.280 nan 0.000 0.540 205 N N 0.769 119.271 118.700 -0.328 0.000 2.405 205 N HA 0.075 4.811 4.740 -0.007 0.000 0.269 205 N C 0.798 176.192 175.510 -0.193 0.000 1.249 205 N CA -0.508 52.394 53.050 -0.247 0.000 0.974 205 N CB 0.467 38.850 38.487 -0.173 0.000 1.204 205 N HN 0.844 nan 8.380 nan 0.000 0.565 206 E N -0.742 119.390 120.200 -0.113 0.000 2.070 206 E HA -0.222 4.124 4.350 -0.007 0.000 0.197 206 E C 0.090 176.705 176.600 0.025 0.000 1.004 206 E CA 1.952 58.330 56.400 -0.037 0.000 0.805 206 E CB -0.171 29.512 29.700 -0.027 0.000 0.744 206 E HN 0.791 nan 8.360 nan 0.000 0.451 207 D N -1.989 118.418 120.400 0.012 0.000 2.340 207 D HA -0.087 4.548 4.640 -0.007 0.000 0.217 207 D C -0.274 176.115 176.300 0.148 0.000 1.081 207 D CA -0.268 53.775 54.000 0.073 0.000 0.842 207 D CB -0.511 40.300 40.800 0.018 0.000 0.934 207 D HN 0.154 nan 8.370 nan 0.000 0.511 208 Y N 0.009 120.237 120.300 -0.120 0.000 3.689 208 Y HA -0.282 4.265 4.550 -0.005 0.000 0.221 208 Y C 1.521 177.266 175.900 -0.258 0.000 1.247 208 Y CA 0.806 58.762 58.100 -0.238 0.000 1.671 208 Y CB -2.662 35.659 38.460 -0.231 0.000 1.521 208 Y HN 0.301 nan 8.280 nan 0.000 0.632 209 T N -3.356 111.144 114.554 -0.090 0.000 3.057 209 T HA 0.352 4.698 4.350 -0.007 0.000 0.254 209 T C 0.491 175.117 174.700 -0.124 0.000 1.094 209 T CA 0.589 62.654 62.100 -0.058 0.000 1.088 209 T CB 0.625 69.484 68.868 -0.015 0.000 0.934 209 T HN 0.304 nan 8.240 nan 0.000 0.497 210 I N 1.799 122.243 120.570 -0.210 0.000 2.468 210 I HA 0.539 4.705 4.170 -0.007 0.000 0.285 210 I C -1.331 174.587 176.117 -0.331 0.000 1.039 210 I CA -1.105 60.066 61.300 -0.216 0.000 1.074 210 I CB 2.455 40.366 38.000 -0.148 0.000 1.228 210 I HN -0.101 nan 8.210 nan 0.000 0.436 211 V N 5.278 124.953 119.914 -0.399 0.000 2.841 211 V HA 0.459 4.574 4.120 -0.007 0.000 0.310 211 V C -0.531 175.433 176.094 -0.216 0.000 1.090 211 V CA -0.710 61.325 62.300 -0.442 0.000 0.930 211 V CB 2.477 33.700 31.823 -1.001 0.000 1.014 211 V HN 0.636 nan 8.190 nan 0.000 0.425 212 E N 2.638 122.771 120.200 -0.111 0.000 2.199 212 E HA 0.673 5.019 4.350 -0.007 0.000 0.269 212 E C -1.220 175.435 176.600 0.091 0.000 0.899 212 E CA -0.690 55.706 56.400 -0.007 0.000 0.772 212 E CB 2.686 32.375 29.700 -0.018 0.000 1.155 212 E HN 0.652 nan 8.360 nan 0.000 0.408 213 Q N 1.188 121.088 119.800 0.166 0.000 2.484 213 Q HA 0.510 4.846 4.340 -0.007 0.000 0.285 213 Q C -1.653 174.517 176.000 0.284 0.000 1.097 213 Q CA -1.030 54.926 55.803 0.255 0.000 0.802 213 Q CB 2.609 31.549 28.738 0.337 0.000 1.444 213 Q HN 0.518 nan 8.270 nan 0.000 0.429 214 Y N 0.157 120.546 120.300 0.149 0.000 2.470 214 Y HA 0.428 4.974 4.550 -0.006 0.000 0.341 214 Y C -1.576 174.402 175.900 0.130 0.000 1.021 214 Y CA -0.507 57.664 58.100 0.119 0.000 1.025 214 Y CB 1.864 40.374 38.460 0.084 0.000 1.266 214 Y HN 0.658 nan 8.280 nan 0.000 0.448 215 E N 5.946 125.839 120.200 -0.511 0.000 2.293 215 E HA 0.441 4.787 4.350 -0.007 0.000 0.270 215 E C -1.683 174.552 176.600 -0.608 0.000 0.879 215 E CA -1.114 55.052 56.400 -0.391 0.000 0.756 215 E CB 1.782 31.395 29.700 -0.146 0.000 1.208 215 E HN 0.797 nan 8.360 nan 0.000 0.428 216 R N 2.493 122.782 120.500 -0.353 0.000 2.439 216 R HA 0.376 4.711 4.340 -0.007 0.000 0.310 216 R C -1.610 174.636 176.300 -0.089 0.000 0.955 216 R CA -0.267 55.724 56.100 -0.181 0.000 0.853 216 R CB 1.918 32.189 30.300 -0.047 0.000 1.171 216 R HN 0.502 nan 8.270 nan 0.000 0.449 217 T N 2.692 117.211 114.554 -0.058 0.000 2.928 217 T HA 0.382 4.727 4.350 -0.007 0.000 0.296 217 T C -1.463 173.205 174.700 -0.053 0.000 1.000 217 T CA -0.541 61.518 62.100 -0.069 0.000 0.989 217 T CB 1.275 70.082 68.868 -0.101 0.000 1.005 217 T HN 0.695 nan 8.240 nan 0.000 0.442 218 E N 2.264 122.421 120.200 -0.072 0.000 2.275 218 E HA 0.553 4.899 4.350 -0.007 0.000 0.270 218 E C -0.245 176.271 176.600 -0.140 0.000 0.882 218 E CA -1.166 55.184 56.400 -0.083 0.000 0.758 218 E CB 1.997 31.676 29.700 -0.035 0.000 1.195 218 E HN 0.780 nan 8.360 nan 0.000 0.419 219 G N 2.263 110.907 108.800 -0.260 0.000 2.400 219 G HA2 0.619 4.575 3.960 -0.007 0.000 0.301 219 G HA3 0.619 4.575 3.960 -0.007 0.000 0.301 219 G C -0.388 174.441 174.900 -0.118 0.000 1.154 219 G CA -0.321 44.616 45.100 -0.272 0.000 0.852 219 G HN 0.553 nan 8.290 nan 0.000 0.511 220 R N 0.152 120.682 120.500 0.050 0.000 2.733 220 R HA 0.449 4.785 4.340 -0.007 0.000 0.272 220 R C -1.205 175.199 176.300 0.173 0.000 1.029 220 R CA -1.043 55.087 56.100 0.050 0.000 0.888 220 R CB 0.993 31.323 30.300 0.050 0.000 1.251 220 R HN 0.565 nan 8.270 nan 0.000 0.464 221 H N -0.563 118.640 119.070 0.222 0.000 2.500 221 H HA 0.216 4.767 4.556 -0.008 0.000 0.351 221 H C -0.302 175.203 175.328 0.296 0.000 1.281 221 H CA -0.521 55.704 56.048 0.295 0.000 1.368 221 H CB 0.728 30.618 29.762 0.213 0.000 1.616 221 H HN 0.376 nan 8.280 nan 0.000 0.591 222 H N 1.464 120.787 119.070 0.422 0.000 2.815 222 H HA -0.030 4.521 4.556 -0.008 0.000 0.350 222 H C 0.947 176.328 175.328 0.089 0.000 1.080 222 H CA 0.113 56.254 56.048 0.154 0.000 1.433 222 H CB 0.780 30.657 29.762 0.191 0.000 1.432 222 H HN 0.546 nan 8.280 nan 0.000 0.592 223 L N 3.981 125.041 121.223 -0.271 0.000 2.187 223 L HA -0.210 4.126 4.340 -0.007 0.000 0.213 223 L C 1.507 178.587 176.870 0.350 0.000 1.100 223 L CA 0.707 55.536 54.840 -0.017 0.000 0.765 223 L CB -0.321 41.645 42.059 -0.156 0.000 0.904 223 L HN 0.514 nan 8.230 nan 0.000 0.437 224 F N -0.206 119.920 119.950 0.293 0.000 2.797 224 F HA 0.200 4.724 4.527 -0.005 0.000 0.302 224 F C 1.091 176.975 175.800 0.139 0.000 1.130 224 F CA -0.281 57.850 58.000 0.217 0.000 1.387 224 F CB -0.921 38.220 39.000 0.235 0.000 1.107 224 F HN -0.053 nan 8.300 nan 0.000 0.577 225 L N 0.000 121.414 121.223 0.319 0.000 2.949 225 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 225 L CA 0.000 54.933 54.840 0.155 0.000 0.813 225 L CB 0.000 42.122 42.059 0.106 0.000 0.961 225 L HN 0.000 nan 8.230 nan 0.000 0.502