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 1zgq_1_A DATA FIRST_RESID 6 DATA SEQUENCE NVIKEFMRFK VRMEGTVNGH EFEIEGEGEG RPYEGHNTVK LKVTKGGPLP DATA SEQUENCE FAWDILSPQF XXXSKVYVKH 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 0.000 175.541 175.510 0.051 0.000 1.280 6 N CA 0.000 53.081 53.050 0.052 0.000 0.885 6 N CB 0.000 38.518 38.487 0.052 0.000 1.341 7 V N 0.541 120.492 119.914 0.063 0.000 2.951 7 V HA 0.381 4.393 4.120 -0.180 0.000 0.255 7 V C 0.720 176.805 176.094 -0.015 0.000 1.088 7 V CA 0.835 63.154 62.300 0.032 0.000 1.109 7 V CB -0.344 31.516 31.823 0.062 0.000 0.724 7 V HN 0.532 nan 8.190 nan 0.000 0.471 8 I N 2.099 122.698 120.570 0.047 0.000 2.291 8 I HA 0.324 4.386 4.170 -0.180 0.000 0.290 8 I C 0.379 176.599 176.117 0.172 0.000 1.050 8 I CA -0.186 61.137 61.300 0.038 0.000 1.245 8 I CB 0.776 38.819 38.000 0.073 0.000 1.405 8 I HN 0.168 nan 8.210 nan 0.000 0.478 9 K N 4.683 125.135 120.400 0.086 0.000 2.117 9 K HA 0.117 4.329 4.320 -0.180 0.000 0.240 9 K C 1.174 177.943 176.600 0.282 0.000 1.031 9 K CA -0.487 55.891 56.287 0.152 0.000 0.909 9 K CB 0.827 33.379 32.500 0.086 0.000 1.097 9 K HN 0.605 nan 8.250 nan 0.000 0.492 10 E N 0.251 120.617 120.200 0.276 0.000 2.265 10 E HA -0.159 4.082 4.350 -0.180 0.000 0.196 10 E C -0.123 176.713 176.600 0.394 0.000 0.996 10 E CA 1.023 57.634 56.400 0.351 0.000 0.832 10 E CB -0.015 29.824 29.700 0.230 0.000 0.756 10 E HN 0.344 nan 8.360 nan 0.000 0.491 11 F N 1.270 121.320 119.950 0.167 0.000 2.539 11 F HA 0.497 4.916 4.527 -0.180 0.000 0.318 11 F C -1.269 174.611 175.800 0.134 0.000 1.135 11 F CA -1.262 56.839 58.000 0.168 0.000 0.915 11 F CB 1.712 40.785 39.000 0.122 0.000 1.176 11 F HN -0.204 nan 8.300 nan 0.000 0.440 12 M N 6.104 125.459 119.600 -0.409 0.000 2.446 12 M HA 0.469 4.841 4.480 -0.180 0.000 0.294 12 M C -0.649 175.457 176.300 -0.324 0.000 1.158 12 M CA -0.476 54.620 55.300 -0.340 0.000 0.899 12 M CB 2.799 35.286 32.600 -0.188 0.000 1.687 12 M HN 0.648 nan 8.290 nan 0.000 0.455 13 R N 1.473 121.804 120.500 -0.282 0.000 2.674 13 R HA 0.869 5.101 4.340 -0.180 0.000 0.266 13 R C -1.078 175.305 176.300 0.138 0.000 1.016 13 R CA -0.450 55.568 56.100 -0.136 0.000 1.062 13 R CB 1.824 32.031 30.300 -0.156 0.000 1.142 13 R HN 0.631 nan 8.270 nan 0.000 0.517 14 F N -1.774 118.175 119.950 -0.002 0.000 2.631 14 F HA 0.585 5.006 4.527 -0.178 0.000 0.308 14 F C -1.408 174.365 175.800 -0.046 0.000 1.097 14 F CA -1.208 56.767 58.000 -0.040 0.000 0.952 14 F CB 1.503 40.448 39.000 -0.092 0.000 1.307 14 F HN 0.126 nan 8.300 nan 0.000 0.450 15 K N 2.264 122.801 120.400 0.228 0.000 2.324 15 K HA 0.741 4.953 4.320 -0.180 0.000 0.253 15 K C -1.808 174.974 176.600 0.302 0.000 0.932 15 K CA -1.200 55.197 56.287 0.183 0.000 0.799 15 K CB 2.816 35.375 32.500 0.099 0.000 1.154 15 K HN 0.664 nan 8.250 nan 0.000 0.425 16 V N 2.933 123.064 119.914 0.361 0.000 2.789 16 V HA 0.588 4.600 4.120 -0.180 0.000 0.311 16 V C -1.520 174.776 176.094 0.335 0.000 1.073 16 V CA -0.738 61.836 62.300 0.457 0.000 0.921 16 V CB 1.968 34.230 31.823 0.732 0.000 1.009 16 V HN 0.806 nan 8.190 nan 0.000 0.426 17 R N 6.049 126.738 120.500 0.317 0.000 2.538 17 R HA 0.639 4.871 4.340 -0.180 0.000 0.292 17 R C -1.509 174.942 176.300 0.250 0.000 1.008 17 R CA -0.625 55.624 56.100 0.248 0.000 0.896 17 R CB 1.877 32.275 30.300 0.162 0.000 1.187 17 R HN 0.846 nan 8.270 nan 0.000 0.440 18 M N 3.613 123.381 119.600 0.280 0.000 2.321 18 M HA 0.392 4.764 4.480 -0.180 0.000 0.315 18 M C -1.424 174.933 176.300 0.095 0.000 1.052 18 M CA -0.425 55.001 55.300 0.210 0.000 0.936 18 M CB 2.068 34.870 32.600 0.336 0.000 1.639 18 M HN 0.635 nan 8.290 nan 0.000 0.433 19 E N 3.055 123.242 120.200 -0.021 0.000 2.155 19 E HA 0.626 4.868 4.350 -0.180 0.000 0.264 19 E C -0.645 175.791 176.600 -0.274 0.000 0.886 19 E CA -0.568 55.754 56.400 -0.130 0.000 0.752 19 E CB 2.175 31.830 29.700 -0.076 0.000 1.133 19 E HN 0.891 nan 8.360 nan 0.000 0.414 20 G N 1.312 109.696 108.800 -0.693 0.000 2.733 20 G HA2 0.661 4.513 3.960 -0.180 0.000 0.288 20 G HA3 0.661 4.513 3.960 -0.180 0.000 0.288 20 G C -0.977 173.418 174.900 -0.841 0.000 1.373 20 G CA -0.469 44.138 45.100 -0.822 0.000 0.895 20 G HN 0.296 nan 8.290 nan 0.000 0.479 21 T N -0.358 114.071 114.554 -0.208 0.000 3.071 21 T HA 0.546 4.788 4.350 -0.180 0.000 0.311 21 T C -1.148 173.716 174.700 0.272 0.000 1.042 21 T CA -0.369 61.778 62.100 0.078 0.000 1.028 21 T CB 1.816 70.697 68.868 0.022 0.000 1.068 21 T HN 0.511 nan 8.240 nan 0.000 0.451 22 V N 3.644 123.733 119.914 0.292 0.000 2.482 22 V HA 0.414 4.426 4.120 -0.180 0.000 0.295 22 V C -0.001 176.143 176.094 0.083 0.000 1.026 22 V CA -1.018 61.315 62.300 0.056 0.000 0.856 22 V CB 1.452 32.875 31.823 -0.667 0.000 1.001 22 V HN 0.990 nan 8.190 nan 0.000 0.424 23 N N 3.963 122.739 118.700 0.126 0.000 2.721 23 N HA -0.219 4.413 4.740 -0.180 0.000 0.249 23 N C 1.174 176.761 175.510 0.127 0.000 1.072 23 N CA 1.979 55.104 53.050 0.124 0.000 0.710 23 N CB -0.986 37.576 38.487 0.126 0.000 0.993 23 N HN 1.516 nan 8.380 nan 0.000 0.547 24 G N -1.735 107.139 108.800 0.124 0.000 2.225 24 G HA2 -0.368 3.483 3.960 -0.180 0.000 0.254 24 G HA3 -0.368 3.483 3.960 -0.180 0.000 0.254 24 G C -0.086 174.911 174.900 0.163 0.000 0.988 24 G CA 0.499 45.669 45.100 0.116 0.000 0.625 24 G HN 0.833 nan 8.290 nan 0.000 0.527 25 H N 2.096 121.258 119.070 0.153 0.000 2.723 25 H HA 0.574 5.021 4.556 -0.181 0.000 0.294 25 H C 0.414 175.938 175.328 0.326 0.000 1.079 25 H CA -0.107 56.079 56.048 0.230 0.000 1.411 25 H CB 0.375 30.308 29.762 0.284 0.000 1.439 25 H HN 0.450 nan 8.280 nan 0.000 0.474 26 E N 5.234 125.404 120.200 -0.049 0.000 2.331 26 E HA 0.282 4.524 4.350 -0.180 0.000 0.272 26 E C -0.845 175.840 176.600 0.143 0.000 1.036 26 E CA -0.443 55.961 56.400 0.006 0.000 0.864 26 E CB 1.254 30.916 29.700 -0.064 0.000 1.035 26 E HN 0.520 nan 8.360 nan 0.000 0.408 27 F N -1.215 118.790 119.950 0.091 0.000 2.713 27 F HA 0.563 4.981 4.527 -0.181 0.000 0.311 27 F C -1.102 174.778 175.800 0.134 0.000 1.141 27 F CA -1.097 56.992 58.000 0.148 0.000 0.939 27 F CB 1.474 40.647 39.000 0.288 0.000 1.325 27 F HN 0.202 nan 8.300 nan 0.000 0.453 28 E N 1.993 122.374 120.200 0.301 0.000 2.275 28 E HA 0.667 4.909 4.350 -0.180 0.000 0.270 28 E C -1.542 175.249 176.600 0.318 0.000 0.882 28 E CA -0.717 55.805 56.400 0.203 0.000 0.758 28 E CB 3.272 33.045 29.700 0.121 0.000 1.195 28 E HN 0.611 nan 8.360 nan 0.000 0.419 29 I N 1.965 122.732 120.570 0.328 0.000 2.545 29 I HA 0.329 4.391 4.170 -0.180 0.000 0.292 29 I C -0.404 175.866 176.117 0.255 0.000 1.040 29 I CA -0.533 60.970 61.300 0.338 0.000 1.068 29 I CB 2.018 40.313 38.000 0.491 0.000 1.251 29 I HN 0.370 nan 8.210 nan 0.000 0.424 30 E N 3.229 123.535 120.200 0.176 0.000 2.288 30 E HA 0.794 5.036 4.350 -0.180 0.000 0.268 30 E C -0.647 176.003 176.600 0.083 0.000 0.885 30 E CA -0.872 55.611 56.400 0.139 0.000 0.767 30 E CB 3.002 32.767 29.700 0.108 0.000 1.220 30 E HN 0.790 nan 8.360 nan 0.000 0.427 31 G N 1.218 110.071 108.800 0.088 0.000 2.623 31 G HA2 0.405 4.257 3.960 -0.180 0.000 0.290 31 G HA3 0.405 4.257 3.960 -0.180 0.000 0.290 31 G C -1.427 173.486 174.900 0.021 0.000 1.437 31 G CA -0.586 44.531 45.100 0.028 0.000 0.798 31 G HN 0.370 nan 8.290 nan 0.000 0.488 32 E N -0.985 119.170 120.200 -0.075 0.000 2.266 32 E HA 0.644 4.886 4.350 -0.180 0.000 0.268 32 E C -0.306 176.050 176.600 -0.408 0.000 0.879 32 E CA -0.878 55.413 56.400 -0.182 0.000 0.762 32 E CB 2.634 32.262 29.700 -0.119 0.000 1.199 32 E HN 0.774 nan 8.360 nan 0.000 0.422 33 G N 1.335 109.625 108.800 -0.851 0.000 2.725 33 G HA2 0.643 4.494 3.960 -0.180 0.000 0.288 33 G HA3 0.643 4.494 3.960 -0.180 0.000 0.288 33 G C -1.340 173.042 174.900 -0.863 0.000 1.399 33 G CA -0.624 43.742 45.100 -1.225 0.000 0.859 33 G HN 0.561 nan 8.290 nan 0.000 0.479 34 E N -1.586 118.325 120.200 -0.481 0.000 2.437 34 E HA 0.740 4.982 4.350 -0.180 0.000 0.280 34 E C -0.367 176.207 176.600 -0.044 0.000 1.044 34 E CA -0.879 55.404 56.400 -0.195 0.000 0.826 34 E CB 1.862 31.522 29.700 -0.066 0.000 1.358 34 E HN 1.621 nan 8.360 nan 0.000 0.459 35 G N 0.235 109.068 108.800 0.055 0.000 2.320 35 G HA2 0.358 4.209 3.960 -0.180 0.000 0.296 35 G HA3 0.358 4.209 3.960 -0.180 0.000 0.296 35 G C -1.666 173.528 174.900 0.491 0.000 1.306 35 G CA -1.131 44.133 45.100 0.274 0.000 0.836 35 G HN 0.374 nan 8.290 nan 0.000 0.517 36 R N 0.976 121.798 120.500 0.537 0.000 2.310 36 R HA 0.353 4.585 4.340 -0.180 0.000 0.316 36 R C -1.979 174.554 176.300 0.389 0.000 1.004 36 R CA -1.625 54.757 56.100 0.469 0.000 0.900 36 R CB 2.350 32.915 30.300 0.442 0.000 1.152 36 R HN 0.200 nan 8.270 nan 0.000 0.513 37 P HA -0.189 nan 4.420 nan 0.000 0.216 37 P C 0.194 177.317 177.300 -0.296 0.000 1.150 37 P CA 1.431 64.392 63.100 -0.231 0.000 0.843 37 P CB 0.140 31.477 31.700 -0.604 0.000 0.787 38 Y N -1.167 119.197 120.300 0.106 0.000 2.511 38 Y HA 0.056 4.498 4.550 -0.180 0.000 0.279 38 Y C 1.962 177.913 175.900 0.085 0.000 1.157 38 Y CA 0.331 58.481 58.100 0.085 0.000 1.300 38 Y CB -0.155 38.351 38.460 0.077 0.000 1.052 38 Y HN -0.045 nan 8.280 nan 0.000 0.529 39 E N -0.894 119.429 120.200 0.205 0.000 2.447 39 E HA 0.195 4.436 4.350 -0.180 0.000 0.204 39 E C 1.567 178.108 176.600 -0.099 0.000 0.977 39 E CA 0.695 57.176 56.400 0.134 0.000 0.950 39 E CB 0.517 30.395 29.700 0.297 0.000 0.975 39 E HN 0.328 nan 8.360 nan 0.000 0.496 40 G N 2.217 110.986 108.800 -0.051 0.000 2.149 40 G HA2 -0.201 3.651 3.960 -0.180 0.000 0.235 40 G HA3 -0.201 3.651 3.960 -0.180 0.000 0.235 40 G C -0.213 174.541 174.900 -0.244 0.000 1.018 40 G CA 0.021 45.032 45.100 -0.148 0.000 0.728 40 G HN 0.236 nan 8.290 nan 0.000 0.508 41 H N 0.047 119.229 119.070 0.186 0.000 2.529 41 H HA 0.579 5.028 4.556 -0.179 0.000 0.348 41 H C 0.247 175.669 175.328 0.156 0.000 1.079 41 H CA -0.053 56.117 56.048 0.204 0.000 1.198 41 H CB 1.720 31.679 29.762 0.328 0.000 1.521 41 H HN 0.713 nan 8.280 nan 0.000 0.514 42 N N 0.032 118.818 118.700 0.143 0.000 2.504 42 N HA 0.407 5.039 4.740 -0.180 0.000 0.268 42 N C -1.242 174.324 175.510 0.094 0.000 1.184 42 N CA -0.783 52.267 53.050 0.001 0.000 0.875 42 N CB 2.372 40.597 38.487 -0.438 0.000 1.630 42 N HN 0.473 nan 8.380 nan 0.000 0.486 43 T N -1.622 113.004 114.554 0.119 0.000 2.916 43 T HA 0.771 5.013 4.350 -0.180 0.000 0.292 43 T C -1.097 173.622 174.700 0.032 0.000 1.055 43 T CA -0.853 61.337 62.100 0.150 0.000 1.009 43 T CB 1.716 70.686 68.868 0.169 0.000 1.118 43 T HN 0.644 nan 8.240 nan 0.000 0.497 44 V N 0.543 120.495 119.914 0.064 0.000 2.891 44 V HA 0.701 4.713 4.120 -0.180 0.000 0.304 44 V C -1.592 174.500 176.094 -0.002 0.000 1.171 44 V CA -0.873 61.418 62.300 -0.016 0.000 0.943 44 V CB 2.130 34.070 31.823 0.194 0.000 1.037 44 V HN 1.160 nan 8.190 nan 0.000 0.427 45 K N 6.606 126.964 120.400 -0.069 0.000 2.339 45 K HA 0.650 4.862 4.320 -0.180 0.000 0.264 45 K C -1.601 174.949 176.600 -0.083 0.000 0.986 45 K CA -0.668 55.579 56.287 -0.066 0.000 0.866 45 K CB 1.153 33.612 32.500 -0.068 0.000 1.103 45 K HN 0.544 nan 8.250 nan 0.000 0.441 46 L N 3.176 124.335 121.223 -0.106 0.000 2.330 46 L HA 0.563 4.795 4.340 -0.180 0.000 0.271 46 L C -0.355 176.466 176.870 -0.083 0.000 1.013 46 L CA -0.581 54.193 54.840 -0.111 0.000 0.816 46 L CB 1.341 43.317 42.059 -0.138 0.000 1.287 46 L HN 0.697 nan 8.230 nan 0.000 0.435 47 K N 0.814 121.209 120.400 -0.007 0.000 2.513 47 K HA 0.498 4.710 4.320 -0.180 0.000 0.251 47 K C -1.547 175.116 176.600 0.105 0.000 0.939 47 K CA -0.538 55.759 56.287 0.016 0.000 0.793 47 K CB 2.331 34.836 32.500 0.009 0.000 1.241 47 K HN 0.305 nan 8.250 nan 0.000 0.431 48 V N 4.343 124.332 119.914 0.124 0.000 2.387 48 V HA 0.031 4.043 4.120 -0.180 0.000 0.260 48 V C 1.441 177.624 176.094 0.147 0.000 1.054 48 V CA 0.032 62.451 62.300 0.199 0.000 0.967 48 V CB 0.444 32.391 31.823 0.206 0.000 1.036 48 V HN 1.022 nan 8.190 nan 0.000 0.481 49 T N 1.392 116.039 114.554 0.156 0.000 3.043 49 T HA 0.110 4.352 4.350 -0.180 0.000 0.263 49 T C 0.570 175.340 174.700 0.117 0.000 1.094 49 T CA 0.400 62.570 62.100 0.117 0.000 1.127 49 T CB 0.343 69.274 68.868 0.105 0.000 0.905 49 T HN 0.496 nan 8.240 nan 0.000 0.490 50 K N -0.724 119.769 120.400 0.156 0.000 2.542 50 K HA 0.476 4.688 4.320 -0.180 0.000 0.259 50 K C 0.220 176.946 176.600 0.210 0.000 0.932 50 K CA -0.084 56.289 56.287 0.144 0.000 0.820 50 K CB 1.371 33.936 32.500 0.108 0.000 1.345 50 K HN 0.169 nan 8.250 nan 0.000 0.432 51 G N 1.251 110.160 108.800 0.183 0.000 2.159 51 G HA2 -0.207 3.645 3.960 -0.180 0.000 0.256 51 G HA3 -0.207 3.645 3.960 -0.180 0.000 0.256 51 G C 0.245 175.358 174.900 0.355 0.000 0.977 51 G CA -0.016 45.236 45.100 0.254 0.000 0.652 51 G HN 0.847 nan 8.290 nan 0.000 0.531 52 G N 0.593 109.523 108.800 0.218 0.000 2.420 52 G HA2 0.671 4.523 3.960 -0.180 0.000 0.284 52 G HA3 0.671 4.523 3.960 -0.180 0.000 0.284 52 G C -1.093 173.870 174.900 0.104 0.000 1.177 52 G CA -0.323 44.864 45.100 0.144 0.000 0.841 52 G HN 0.351 nan 8.290 nan 0.000 0.527 53 P HA 0.269 nan 4.420 nan 0.000 0.278 53 P C -0.236 177.007 177.300 -0.096 0.000 1.238 53 P CA -0.481 62.614 63.100 -0.008 0.000 0.794 53 P CB 1.422 33.109 31.700 -0.021 0.000 0.955 54 L N 4.290 125.377 121.223 -0.227 0.000 2.410 54 L HA 0.152 4.383 4.340 -0.180 0.000 0.273 54 L C -1.041 175.494 176.870 -0.558 0.000 1.144 54 L CA -1.348 53.154 54.840 -0.562 0.000 0.863 54 L CB 0.394 41.855 42.059 -0.996 0.000 1.140 54 L HN 0.314 nan 8.230 nan 0.000 0.463 55 P HA 0.044 nan 4.420 nan 0.000 0.257 55 P C -0.609 176.597 177.300 -0.156 0.000 1.325 55 P CA 0.276 63.215 63.100 -0.269 0.000 0.850 55 P CB -0.141 31.428 31.700 -0.218 0.000 1.324 56 F N -2.144 117.641 119.950 -0.275 0.000 2.650 56 F HA 0.808 5.227 4.527 -0.180 0.000 0.320 56 F C -0.526 175.096 175.800 -0.296 0.000 1.091 56 F CA -2.249 55.574 58.000 -0.296 0.000 0.962 56 F CB 0.439 39.231 39.000 -0.347 0.000 1.363 56 F HN -0.215 nan 8.300 nan 0.000 0.482 57 A N 2.639 125.373 122.820 -0.143 0.000 2.524 57 A HA 0.012 4.224 4.320 -0.180 0.000 0.250 57 A C 0.778 178.257 177.584 -0.175 0.000 1.078 57 A CA -0.198 51.708 52.037 -0.218 0.000 0.761 57 A CB -0.385 18.517 19.000 -0.163 0.000 1.012 57 A HN 1.071 nan 8.150 nan 0.000 0.500 58 W N 2.812 123.834 121.300 -0.464 0.000 2.342 58 W HA -0.177 4.375 4.660 -0.179 0.000 0.297 58 W C 0.496 177.013 176.519 -0.004 0.000 1.213 58 W CA 2.036 59.207 57.345 -0.290 0.000 1.251 58 W CB -0.149 29.081 29.460 -0.384 0.000 1.136 58 W HN 0.852 nan 8.180 nan 0.000 0.526 59 D N 1.226 121.633 120.400 0.012 0.000 2.239 59 D HA -0.260 4.272 4.640 -0.180 0.000 0.202 59 D C 1.950 178.430 176.300 0.300 0.000 0.993 59 D CA 2.295 56.345 54.000 0.084 0.000 0.874 59 D CB -0.674 39.999 40.800 -0.210 0.000 0.922 59 D HN 0.523 nan 8.370 nan 0.000 0.464 60 I N -2.487 118.227 120.570 0.239 0.000 2.830 60 I HA -0.097 3.965 4.170 -0.180 0.000 0.263 60 I C 1.880 178.217 176.117 0.366 0.000 1.230 60 I CA 0.825 62.433 61.300 0.513 0.000 1.480 60 I CB -0.198 38.073 38.000 0.452 0.000 1.095 60 I HN -0.098 nan 8.210 nan 0.000 0.455 61 L N 1.063 122.251 121.223 -0.058 0.000 2.354 61 L HA 0.037 4.269 4.340 -0.180 0.000 0.212 61 L C 2.871 179.598 176.870 -0.238 0.000 1.091 61 L CA 0.854 55.462 54.840 -0.385 0.000 0.828 61 L CB -0.466 41.139 42.059 -0.757 0.000 0.973 61 L HN 0.382 nan 8.230 nan 0.000 0.461 62 S N 0.940 116.655 115.700 0.026 0.000 2.374 62 S HA -0.109 4.253 4.470 -0.180 0.000 0.227 62 S C -0.835 173.953 174.600 0.313 0.000 1.037 62 S CA 1.025 59.463 58.200 0.397 0.000 1.024 62 S CB -1.810 61.750 63.200 0.601 0.000 0.861 62 S HN 0.244 nan 8.310 nan 0.000 0.456 63 P HA 0.225 nan 4.420 nan 0.000 0.255 63 P C 0.438 177.753 177.300 0.025 0.000 1.357 63 P CA 0.257 63.388 63.100 0.052 0.000 0.839 63 P CB 0.200 31.888 31.700 -0.020 0.000 1.356 64 Q N -1.587 118.174 119.800 -0.066 0.000 2.281 64 Q HA 0.231 4.463 4.340 -0.180 0.000 0.215 64 Q C 0.444 176.387 176.000 -0.094 0.000 0.867 64 Q CA 0.227 56.016 55.803 -0.023 0.000 0.940 64 Q CB 0.058 28.715 28.738 -0.136 0.000 1.111 64 Q HN 0.325 nan 8.270 nan 0.000 0.513 70 K N 0.864 121.231 120.400 -0.055 0.000 2.555 70 K HA 0.185 4.397 4.320 -0.180 0.000 0.193 70 K C 1.515 178.050 176.600 -0.108 0.000 1.032 70 K CA 0.465 56.688 56.287 -0.107 0.000 1.004 70 K CB -0.192 32.144 32.500 -0.273 0.000 0.804 70 K HN 0.512 nan 8.250 nan 0.000 0.496 71 V N 0.163 120.047 119.914 -0.051 0.000 3.217 71 V HA -0.137 3.875 4.120 -0.180 0.000 0.264 71 V C 0.859 176.762 176.094 -0.319 0.000 1.135 71 V CA 1.009 63.172 62.300 -0.228 0.000 1.142 71 V CB -0.396 31.187 31.823 -0.400 0.000 0.754 71 V HN 0.214 nan 8.190 nan 0.000 0.484 72 Y N -0.535 119.679 120.300 -0.144 0.000 2.490 72 Y HA 0.269 4.710 4.550 -0.182 0.000 0.281 72 Y C 1.052 176.892 175.900 -0.099 0.000 1.174 72 Y CA -0.127 57.916 58.100 -0.095 0.000 1.295 72 Y CB -0.005 38.445 38.460 -0.017 0.000 1.062 72 Y HN 0.020 nan 8.280 nan 0.000 0.522 73 V N 2.079 121.997 119.914 0.006 0.000 2.521 73 V HA -0.055 3.957 4.120 -0.180 0.000 0.286 73 V C 0.444 176.520 176.094 -0.031 0.000 1.034 73 V CA -0.794 61.472 62.300 -0.056 0.000 1.045 73 V CB 0.771 32.526 31.823 -0.113 0.000 0.974 73 V HN 0.134 nan 8.190 nan 0.000 0.480 74 K N 4.292 124.639 120.400 -0.088 0.000 2.383 74 K HA 0.201 4.412 4.320 -0.180 0.000 0.286 74 K C -0.700 175.832 176.600 -0.114 0.000 1.051 74 K CA -0.173 56.091 56.287 -0.039 0.000 0.974 74 K CB 0.112 32.586 32.500 -0.043 0.000 0.968 74 K HN 0.786 nan 8.250 nan 0.000 0.475 75 H N 4.007 123.063 119.070 -0.023 0.000 2.529 75 H HA 0.330 4.775 4.556 -0.185 0.000 0.348 75 H C -2.035 173.275 175.328 -0.030 0.000 1.079 75 H CA -1.491 54.527 56.048 -0.050 0.000 1.198 75 H CB 1.392 31.099 29.762 -0.091 0.000 1.521 75 H HN 0.599 nan 8.280 nan 0.000 0.514 76 P HA 0.103 nan 4.420 nan 0.000 0.274 76 P C 0.404 177.725 177.300 0.035 0.000 1.237 76 P CA -0.356 62.764 63.100 0.034 0.000 0.793 76 P CB 1.177 32.876 31.700 -0.001 0.000 0.977 77 A N 2.156 125.000 122.820 0.040 0.000 1.958 77 A HA -0.236 3.976 4.320 -0.180 0.000 0.221 77 A C 1.640 179.233 177.584 0.016 0.000 1.178 77 A CA 2.262 54.318 52.037 0.031 0.000 0.642 77 A CB -1.312 17.707 19.000 0.032 0.000 0.816 77 A HN 0.720 nan 8.150 nan 0.000 0.453 78 D N -0.647 119.770 120.400 0.028 0.000 2.363 78 D HA 0.015 4.547 4.640 -0.180 0.000 0.220 78 D C 0.443 176.746 176.300 0.004 0.000 0.994 78 D CA 0.292 54.319 54.000 0.046 0.000 0.890 78 D CB -0.315 40.557 40.800 0.120 0.000 0.906 78 D HN 0.476 nan 8.370 nan 0.000 0.530 79 I N 1.324 121.844 120.570 -0.083 0.000 2.354 79 I HA 0.236 4.298 4.170 -0.180 0.000 0.286 79 I C -2.419 173.569 176.117 -0.215 0.000 1.007 79 I CA -2.380 58.792 61.300 -0.214 0.000 1.167 79 I CB 1.797 39.552 38.000 -0.408 0.000 1.320 79 I HN -0.412 nan 8.210 nan 0.000 0.458 80 P HA -0.085 nan 4.420 nan 0.000 0.260 80 P C -0.431 176.678 177.300 -0.319 0.000 1.185 80 P CA 0.136 63.129 63.100 -0.179 0.000 0.763 80 P CB 0.343 31.980 31.700 -0.105 0.000 0.776 81 D N 3.098 123.289 120.400 -0.349 0.000 2.558 81 D HA -0.023 4.509 4.640 -0.180 0.000 0.221 81 D C 0.979 177.092 176.300 -0.311 0.000 1.143 81 D CA -0.299 53.352 54.000 -0.581 0.000 1.010 81 D CB -0.295 40.231 40.800 -0.457 0.000 1.068 81 D HN 0.329 nan 8.370 nan 0.000 0.511 82 Y N 3.361 123.426 120.300 -0.391 0.000 2.102 82 Y HA -0.313 4.141 4.550 -0.160 0.000 0.280 82 Y C 1.789 177.504 175.900 -0.308 0.000 1.178 82 Y CA 1.970 59.900 58.100 -0.283 0.000 1.146 82 Y CB 0.226 38.535 38.460 -0.253 0.000 0.968 82 Y HN 0.204 nan 8.280 nan 0.000 0.504 83 K N -0.247 119.907 120.400 -0.409 0.000 2.097 83 K HA -0.131 4.080 4.320 -0.180 0.000 0.205 83 K C 2.121 178.597 176.600 -0.205 0.000 1.050 83 K CA 1.514 57.429 56.287 -0.619 0.000 0.938 83 K CB -0.100 31.877 32.500 -0.872 0.000 0.718 83 K HN 0.294 nan 8.250 nan 0.000 0.442 84 K N 0.682 120.999 120.400 -0.137 0.000 2.116 84 K HA 0.003 4.214 4.320 -0.180 0.000 0.203 84 K C 1.942 178.606 176.600 0.106 0.000 1.052 84 K CA 0.766 57.079 56.287 0.044 0.000 0.952 84 K CB 0.033 32.495 32.500 -0.063 0.000 0.729 84 K HN 0.064 nan 8.250 nan 0.000 0.446 85 L N 1.285 122.483 121.223 -0.042 0.000 2.362 85 L HA -0.132 4.100 4.340 -0.180 0.000 0.219 85 L C 2.402 179.221 176.870 -0.085 0.000 1.134 85 L CA 0.928 55.740 54.840 -0.046 0.000 0.807 85 L CB -0.420 41.587 42.059 -0.087 0.000 0.927 85 L HN 0.237 nan 8.230 nan 0.000 0.447 86 S N -0.748 114.841 115.700 -0.185 0.000 2.481 86 S HA -0.029 4.333 4.470 -0.180 0.000 0.231 86 S C 0.697 175.140 174.600 -0.261 0.000 0.996 86 S CA -0.065 57.959 58.200 -0.293 0.000 0.942 86 S CB -0.397 62.531 63.200 -0.452 0.000 0.768 86 S HN 0.122 nan 8.310 nan 0.000 0.520 87 F N 2.856 122.827 119.950 0.034 0.000 2.406 87 F HA 0.358 4.776 4.527 -0.181 0.000 0.327 87 F C -0.707 175.126 175.800 0.055 0.000 1.153 87 F CA -2.012 56.044 58.000 0.093 0.000 1.218 87 F CB 0.505 39.611 39.000 0.177 0.000 1.215 87 F HN -0.053 nan 8.300 nan 0.000 0.570 88 P HA -0.151 nan 4.420 nan 0.000 0.220 88 P C 0.730 178.160 177.300 0.217 0.000 1.148 88 P CA 1.388 64.669 63.100 0.303 0.000 0.803 88 P CB 0.258 32.057 31.700 0.165 0.000 0.782 89 E N 0.290 120.509 120.200 0.031 0.000 2.038 89 E HA 0.109 4.351 4.350 -0.180 0.000 0.195 89 E C 1.496 177.975 176.600 -0.202 0.000 1.000 89 E CA 1.610 57.977 56.400 -0.056 0.000 0.803 89 E CB -0.894 28.759 29.700 -0.077 0.000 0.750 89 E HN 0.403 nan 8.360 nan 0.000 0.448 90 G N -0.900 107.562 108.800 -0.564 0.000 2.447 90 G HA2 0.046 3.898 3.960 -0.180 0.000 0.220 90 G HA3 0.046 3.898 3.960 -0.180 0.000 0.220 90 G C -0.794 173.846 174.900 -0.433 0.000 1.261 90 G CA -0.544 43.953 45.100 -1.005 0.000 1.000 90 G HN 0.427 nan 8.290 nan 0.000 0.515 91 F N -1.594 118.095 119.950 -0.434 0.000 2.685 91 F HA 0.908 5.328 4.527 -0.178 0.000 0.315 91 F C -0.652 175.126 175.800 -0.036 0.000 1.126 91 F CA -1.394 56.490 58.000 -0.193 0.000 0.950 91 F CB 1.537 40.440 39.000 -0.162 0.000 1.360 91 F HN 0.579 nan 8.300 nan 0.000 0.469 92 K N 2.081 122.520 120.400 0.064 0.000 2.259 92 K HA 0.415 4.627 4.320 -0.180 0.000 0.249 92 K C -1.658 175.075 176.600 0.222 0.000 0.942 92 K CA -0.762 55.495 56.287 -0.050 0.000 0.816 92 K CB 2.329 34.799 32.500 -0.050 0.000 1.155 92 K HN 0.819 nan 8.250 nan 0.000 0.428 93 W N 1.960 123.250 121.300 -0.016 0.000 2.915 93 W HA 0.551 5.102 4.660 -0.182 0.000 0.337 93 W C -1.050 175.404 176.519 -0.107 0.000 1.102 93 W CA -0.652 56.701 57.345 0.013 0.000 1.224 93 W CB 0.948 30.502 29.460 0.156 0.000 1.416 93 W HN 0.523 nan 8.180 nan 0.000 0.503 94 E N 1.984 122.282 120.200 0.163 0.000 2.336 94 E HA 0.662 4.904 4.350 -0.180 0.000 0.267 94 E C -1.245 175.413 176.600 0.096 0.000 0.906 94 E CA -1.201 55.209 56.400 0.016 0.000 0.781 94 E CB 3.545 33.204 29.700 -0.068 0.000 1.261 94 E HN 0.433 nan 8.360 nan 0.000 0.436 95 R N 0.818 121.324 120.500 0.011 0.000 2.629 95 R HA 0.463 4.695 4.340 -0.180 0.000 0.266 95 R C -2.075 174.128 176.300 -0.161 0.000 1.051 95 R CA -0.505 55.561 56.100 -0.057 0.000 0.895 95 R CB 1.715 32.046 30.300 0.052 0.000 1.246 95 R HN 0.319 nan 8.270 nan 0.000 0.459 96 V N 4.451 124.240 119.914 -0.207 0.000 2.487 96 V HA 0.514 4.526 4.120 -0.180 0.000 0.298 96 V C -0.226 175.683 176.094 -0.309 0.000 1.028 96 V CA -0.649 61.521 62.300 -0.217 0.000 0.860 96 V CB 1.804 33.534 31.823 -0.155 0.000 0.991 96 V HN 0.699 nan 8.190 nan 0.000 0.427 97 M N 4.709 124.114 119.600 -0.326 0.000 2.078 97 M HA 0.489 4.861 4.480 -0.180 0.000 0.320 97 M C -0.817 175.339 176.300 -0.240 0.000 0.969 97 M CA -0.376 54.655 55.300 -0.448 0.000 0.929 97 M CB 1.486 33.751 32.600 -0.559 0.000 1.504 97 M HN 0.526 nan 8.290 nan 0.000 0.419 98 N N 3.738 122.297 118.700 -0.236 0.000 2.485 98 N HA 0.403 5.034 4.740 -0.180 0.000 0.243 98 N C -1.313 174.121 175.510 -0.126 0.000 0.987 98 N CA -0.061 52.934 53.050 -0.091 0.000 0.940 98 N CB 0.856 39.307 38.487 -0.060 0.000 1.122 98 N HN 0.382 nan 8.380 nan 0.000 0.509 99 F N 0.867 120.797 119.950 -0.034 0.000 2.384 99 F HA 0.129 4.550 4.527 -0.176 0.000 0.338 99 F C 2.119 177.906 175.800 -0.022 0.000 1.103 99 F CA -0.815 57.156 58.000 -0.047 0.000 1.157 99 F CB 1.000 40.043 39.000 0.072 0.000 1.167 99 F HN 0.469 nan 8.300 nan 0.000 0.529 100 E N 0.083 120.352 120.200 0.115 0.000 2.267 100 E HA -0.226 4.016 4.350 -0.180 0.000 0.197 100 E C 0.478 177.195 176.600 0.195 0.000 0.998 100 E CA 1.573 58.054 56.400 0.134 0.000 0.830 100 E CB -0.388 29.380 29.700 0.112 0.000 0.751 100 E HN 0.684 nan 8.360 nan 0.000 0.491 101 D N -0.631 119.951 120.400 0.304 0.000 2.358 101 D HA 0.144 4.676 4.640 -0.180 0.000 0.224 101 D C 1.224 177.610 176.300 0.144 0.000 1.123 101 D CA 0.298 54.442 54.000 0.240 0.000 0.833 101 D CB 0.570 41.553 40.800 0.304 0.000 0.946 101 D HN 0.341 nan 8.370 nan 0.000 0.505 102 G N -0.725 108.139 108.800 0.107 0.000 2.232 102 G HA2 -0.161 3.691 3.960 -0.180 0.000 0.226 102 G HA3 -0.161 3.691 3.960 -0.180 0.000 0.226 102 G C 0.708 175.550 174.900 -0.098 0.000 0.996 102 G CA -0.173 44.934 45.100 0.013 0.000 0.626 102 G HN 0.761 nan 8.290 nan 0.000 0.509 103 G N -0.212 108.490 108.800 -0.163 0.000 2.380 103 G HA2 0.570 4.421 3.960 -0.180 0.000 0.242 103 G HA3 0.570 4.421 3.960 -0.180 0.000 0.242 103 G C -0.251 174.429 174.900 -0.366 0.000 1.298 103 G CA 0.705 45.352 45.100 -0.755 0.000 0.878 103 G HN 1.153 nan 8.290 nan 0.000 0.542 104 V N 2.364 121.978 119.914 -0.500 0.000 2.760 104 V HA 0.551 4.562 4.120 -0.180 0.000 0.309 104 V C -0.375 175.595 176.094 -0.207 0.000 1.077 104 V CA -0.700 61.498 62.300 -0.171 0.000 0.910 104 V CB 2.015 33.748 31.823 -0.150 0.000 1.008 104 V HN 0.608 nan 8.190 nan 0.000 0.424 105 V N 2.801 122.658 119.914 -0.095 0.000 2.709 105 V HA 0.760 4.772 4.120 -0.180 0.000 0.308 105 V C -0.117 175.797 176.094 -0.300 0.000 1.062 105 V CA -0.469 61.679 62.300 -0.253 0.000 0.901 105 V CB 2.568 34.220 31.823 -0.286 0.000 1.003 105 V HN 1.043 nan 8.190 nan 0.000 0.425 106 T N 1.121 115.462 114.554 -0.355 0.000 2.841 106 T HA 0.857 5.099 4.350 -0.180 0.000 0.283 106 T C -0.889 173.611 174.700 -0.334 0.000 1.000 106 T CA -0.697 61.234 62.100 -0.282 0.000 0.977 106 T CB 1.681 70.428 68.868 -0.201 0.000 0.979 106 T HN 0.395 nan 8.240 nan 0.000 0.446 107 V N 1.874 121.634 119.914 -0.257 0.000 2.735 107 V HA 0.836 4.848 4.120 -0.180 0.000 0.310 107 V C 0.081 176.007 176.094 -0.280 0.000 1.061 107 V CA -0.777 61.382 62.300 -0.235 0.000 0.913 107 V CB 1.994 33.755 31.823 -0.102 0.000 1.005 107 V HN 1.133 nan 8.190 nan 0.000 0.428 108 T N 3.280 117.623 114.554 -0.352 0.000 2.921 108 T HA 0.533 4.775 4.350 -0.180 0.000 0.297 108 T C -1.257 173.113 174.700 -0.550 0.000 1.013 108 T CA -0.339 61.526 62.100 -0.393 0.000 0.990 108 T CB 1.581 70.305 68.868 -0.241 0.000 1.023 108 T HN 0.776 nan 8.240 nan 0.000 0.447 109 Q N 2.839 122.197 119.800 -0.737 0.000 2.416 109 Q HA 0.424 4.656 4.340 -0.180 0.000 0.281 109 Q C -2.036 173.635 176.000 -0.547 0.000 1.067 109 Q CA -0.592 54.732 55.803 -0.799 0.000 0.809 109 Q CB 2.579 30.349 28.738 -1.614 0.000 1.418 109 Q HN 0.817 nan 8.270 nan 0.000 0.411 110 D N 0.066 120.249 120.400 -0.361 0.000 2.629 110 D HA 0.440 4.972 4.640 -0.180 0.000 0.250 110 D C -1.495 174.708 176.300 -0.161 0.000 1.126 110 D CA -0.099 53.757 54.000 -0.240 0.000 0.852 110 D CB 1.556 42.277 40.800 -0.131 0.000 1.335 110 D HN 0.267 nan 8.370 nan 0.000 0.518 111 S N 1.761 117.312 115.700 -0.247 0.000 2.456 111 S HA 0.664 5.026 4.470 -0.180 0.000 0.316 111 S C -0.763 173.885 174.600 0.082 0.000 1.089 111 S CA -0.746 57.431 58.200 -0.038 0.000 1.101 111 S CB 1.166 64.083 63.200 -0.472 0.000 0.995 111 S HN 0.542 nan 8.310 nan 0.000 0.468 112 S N 2.512 118.390 115.700 0.297 0.000 2.704 112 S HA 0.830 5.192 4.470 -0.180 0.000 0.296 112 S C -1.344 173.569 174.600 0.520 0.000 1.138 112 S CA -0.915 57.486 58.200 0.334 0.000 0.875 112 S CB 1.250 64.546 63.200 0.159 0.000 1.151 112 S HN 0.440 nan 8.310 nan 0.000 0.500 113 L N 1.298 122.779 121.223 0.429 0.000 2.372 113 L HA 0.580 4.812 4.340 -0.180 0.000 0.273 113 L C -0.825 176.120 176.870 0.125 0.000 0.989 113 L CA -0.082 54.922 54.840 0.273 0.000 0.841 113 L CB 1.421 43.667 42.059 0.312 0.000 1.225 113 L HN 0.932 nan 8.230 nan 0.000 0.414 114 Q N 4.096 123.932 119.800 0.059 0.000 2.309 114 Q HA 0.324 4.556 4.340 -0.180 0.000 0.270 114 Q C -0.998 174.999 176.000 -0.005 0.000 1.023 114 Q CA -0.447 55.377 55.803 0.034 0.000 0.758 114 Q CB 1.207 29.972 28.738 0.045 0.000 1.247 114 Q HN 0.718 nan 8.270 nan 0.000 0.455 115 D N 3.536 123.931 120.400 -0.009 0.000 2.689 115 D HA -0.206 4.325 4.640 -0.180 0.000 0.237 115 D C 0.623 176.891 176.300 -0.053 0.000 1.148 115 D CA 1.589 55.577 54.000 -0.021 0.000 0.656 115 D CB -1.158 39.637 40.800 -0.008 0.000 1.050 115 D HN 1.125 nan 8.370 nan 0.000 0.426 116 G N -0.976 107.771 108.800 -0.090 0.000 2.168 116 G HA2 -0.349 3.503 3.960 -0.180 0.000 0.263 116 G HA3 -0.349 3.503 3.960 -0.180 0.000 0.263 116 G C 0.443 175.191 174.900 -0.252 0.000 0.977 116 G CA 0.541 45.546 45.100 -0.157 0.000 0.659 116 G HN 0.887 nan 8.290 nan 0.000 0.533 117 C N 0.257 119.426 119.300 -0.219 0.000 2.498 117 C HA 0.777 5.129 4.460 -0.180 0.000 0.316 117 C C 0.569 175.445 174.990 -0.190 0.000 1.209 117 C CA -1.619 57.268 59.018 -0.219 0.000 1.518 117 C CB 0.002 27.693 27.740 -0.083 0.000 2.147 117 C HN 0.313 nan 8.230 nan 0.000 0.483 118 F N 5.708 125.602 119.950 -0.095 0.000 2.484 118 F HA 0.462 4.882 4.527 -0.178 0.000 0.360 118 F C 0.755 176.422 175.800 -0.222 0.000 1.101 118 F CA -0.265 57.625 58.000 -0.183 0.000 1.251 118 F CB 0.570 39.367 39.000 -0.338 0.000 1.132 118 F HN 0.269 nan 8.300 nan 0.000 0.570 119 I N 4.482 125.100 120.570 0.080 0.000 2.382 119 I HA 0.214 4.276 4.170 -0.180 0.000 0.286 119 I C -0.930 175.283 176.117 0.159 0.000 1.002 119 I CA -1.019 60.319 61.300 0.064 0.000 1.135 119 I CB 0.991 39.055 38.000 0.107 0.000 1.288 119 I HN 0.379 nan 8.210 nan 0.000 0.448 120 Y N 4.959 125.366 120.300 0.178 0.000 2.335 120 Y HA 0.459 4.902 4.550 -0.178 0.000 0.338 120 Y C 0.303 176.254 175.900 0.085 0.000 0.977 120 Y CA -1.416 56.745 58.100 0.103 0.000 1.114 120 Y CB 1.485 40.028 38.460 0.138 0.000 1.182 120 Y HN 0.317 nan 8.280 nan 0.000 0.463 121 K N 3.530 124.023 120.400 0.154 0.000 2.425 121 K HA 0.635 4.847 4.320 -0.180 0.000 0.259 121 K C -1.327 175.244 176.600 -0.049 0.000 0.978 121 K CA -0.632 55.692 56.287 0.062 0.000 0.883 121 K CB 1.890 34.402 32.500 0.020 0.000 1.110 121 K HN 0.355 nan 8.250 nan 0.000 0.436 122 V N 2.525 122.428 119.914 -0.018 0.000 2.581 122 V HA 0.441 4.452 4.120 -0.180 0.000 0.303 122 V C -0.323 175.727 176.094 -0.074 0.000 1.041 122 V CA -0.993 61.238 62.300 -0.115 0.000 0.907 122 V CB 1.719 33.504 31.823 -0.063 0.000 0.994 122 V HN 0.625 nan 8.190 nan 0.000 0.442 123 K N 3.378 123.707 120.400 -0.119 0.000 2.397 123 K HA 0.629 4.841 4.320 -0.180 0.000 0.253 123 K C -1.678 174.917 176.600 -0.008 0.000 0.932 123 K CA -0.421 55.824 56.287 -0.070 0.000 0.795 123 K CB 2.556 34.996 32.500 -0.100 0.000 1.159 123 K HN 0.639 nan 8.250 nan 0.000 0.424 124 F N 4.079 123.930 119.950 -0.164 0.000 2.547 124 F HA 0.541 4.960 4.527 -0.180 0.000 0.316 124 F C -1.234 174.503 175.800 -0.105 0.000 1.121 124 F CA -0.781 57.148 58.000 -0.117 0.000 0.911 124 F CB 1.064 40.028 39.000 -0.060 0.000 1.179 124 F HN 0.351 nan 8.300 nan 0.000 0.443 125 I N 5.257 125.690 120.570 -0.229 0.000 2.468 125 I HA 0.439 4.500 4.170 -0.180 0.000 0.285 125 I C -0.246 175.720 176.117 -0.251 0.000 1.039 125 I CA -0.700 60.522 61.300 -0.130 0.000 1.074 125 I CB 1.890 39.819 38.000 -0.117 0.000 1.228 125 I HN 0.751 nan 8.210 nan 0.000 0.436 126 G N 6.095 114.877 108.800 -0.030 0.000 2.417 126 G HA2 0.669 4.520 3.960 -0.180 0.000 0.320 126 G HA3 0.669 4.520 3.960 -0.180 0.000 0.320 126 G C -0.704 174.227 174.900 0.052 0.000 1.204 126 G CA -0.455 44.682 45.100 0.062 0.000 0.923 126 G HN 0.464 nan 8.290 nan 0.000 0.466 127 V N 0.436 120.247 119.914 -0.172 0.000 3.141 127 V HA 0.745 4.756 4.120 -0.180 0.000 0.312 127 V C 0.524 176.374 176.094 -0.405 0.000 1.157 127 V CA -1.140 61.052 62.300 -0.181 0.000 1.041 127 V CB 1.791 33.533 31.823 -0.134 0.000 1.071 127 V HN 0.757 nan 8.190 nan 0.000 0.441 128 N N -0.253 118.312 118.700 -0.224 0.000 2.747 128 N HA -0.206 4.426 4.740 -0.180 0.000 0.249 128 N C -0.834 174.527 175.510 -0.248 0.000 1.107 128 N CA 0.987 53.911 53.050 -0.211 0.000 0.707 128 N CB -1.488 36.878 38.487 -0.201 0.000 1.054 128 N HN 0.750 nan 8.380 nan 0.000 0.555 129 F N 0.656 120.560 119.950 -0.076 0.000 2.420 129 F HA 0.363 4.782 4.527 -0.181 0.000 0.352 129 F C -1.336 174.432 175.800 -0.054 0.000 1.108 129 F CA -1.797 56.149 58.000 -0.090 0.000 1.162 129 F CB 0.841 39.752 39.000 -0.149 0.000 1.118 129 F HN -0.065 nan 8.300 nan 0.000 0.510 130 P HA -0.006 nan 4.420 nan 0.000 0.268 130 P C 0.530 177.863 177.300 0.055 0.000 1.204 130 P CA 0.119 63.264 63.100 0.075 0.000 0.768 130 P CB 0.943 32.678 31.700 0.059 0.000 0.842 131 S N 1.662 117.383 115.700 0.036 0.000 2.400 131 S HA -0.196 4.166 4.470 -0.180 0.000 0.232 131 S C 1.151 175.748 174.600 -0.004 0.000 1.025 131 S CA 1.583 59.794 58.200 0.019 0.000 0.993 131 S CB -0.757 62.454 63.200 0.019 0.000 0.808 131 S HN 0.569 nan 8.310 nan 0.000 0.478 132 D N 1.239 121.635 120.400 -0.007 0.000 2.340 132 D HA 0.259 4.791 4.640 -0.180 0.000 0.217 132 D C 0.855 177.128 176.300 -0.046 0.000 1.081 132 D CA 0.088 54.074 54.000 -0.023 0.000 0.842 132 D CB -0.642 40.150 40.800 -0.014 0.000 0.934 132 D HN 0.451 nan 8.370 nan 0.000 0.511 133 G N 1.608 110.378 108.800 -0.050 0.000 2.599 133 G HA2 0.287 4.139 3.960 -0.180 0.000 0.264 133 G HA3 0.287 4.139 3.960 -0.180 0.000 0.264 133 G C -1.313 173.471 174.900 -0.193 0.000 1.200 133 G CA -1.105 43.932 45.100 -0.105 0.000 0.896 133 G HN -0.112 nan 8.290 nan 0.000 0.536 134 P HA -0.097 nan 4.420 nan 0.000 0.219 134 P C 1.799 178.907 177.300 -0.319 0.000 1.146 134 P CA 0.580 63.456 63.100 -0.373 0.000 0.808 134 P CB 0.208 31.554 31.700 -0.589 0.000 0.779 135 V N -0.083 119.627 119.914 -0.340 0.000 2.302 135 V HA -0.148 3.864 4.120 -0.180 0.000 0.243 135 V C 2.576 178.528 176.094 -0.237 0.000 1.036 135 V CA 1.608 63.713 62.300 -0.325 0.000 1.020 135 V CB -0.993 30.449 31.823 -0.635 0.000 0.657 135 V HN 0.016 nan 8.190 nan 0.000 0.453 136 M N -0.591 118.894 119.600 -0.193 0.000 2.476 136 M HA 0.012 4.384 4.480 -0.180 0.000 0.262 136 M C 1.652 177.898 176.300 -0.090 0.000 1.079 136 M CA 1.124 56.364 55.300 -0.101 0.000 1.104 136 M CB -0.775 31.794 32.600 -0.052 0.000 1.409 136 M HN 0.319 nan 8.290 nan 0.000 0.467 137 Q N 0.375 120.107 119.800 -0.113 0.000 2.219 137 Q HA 0.157 4.388 4.340 -0.180 0.000 0.209 137 Q C -0.091 175.840 176.000 -0.115 0.000 0.854 137 Q CA -0.013 55.730 55.803 -0.099 0.000 0.960 137 Q CB 0.403 29.087 28.738 -0.090 0.000 1.116 137 Q HN 0.433 nan 8.270 nan 0.000 0.500 138 K N 0.772 121.084 120.400 -0.145 0.000 3.148 138 K HA -0.212 4.000 4.320 -0.180 0.000 0.267 138 K C 0.186 176.701 176.600 -0.143 0.000 0.996 138 K CA 0.535 56.721 56.287 -0.168 0.000 0.737 138 K CB -0.970 31.423 32.500 -0.178 0.000 1.308 138 K HN 0.196 nan 8.250 nan 0.000 0.470 139 K N 0.376 120.688 120.400 -0.146 0.000 2.374 139 K HA -0.010 4.202 4.320 -0.180 0.000 0.196 139 K C 0.838 177.367 176.600 -0.119 0.000 1.023 139 K CA 0.541 56.754 56.287 -0.122 0.000 1.103 139 K CB 0.457 32.881 32.500 -0.128 0.000 0.848 139 K HN 0.457 nan 8.250 nan 0.000 0.528 140 T N -1.533 112.939 114.554 -0.136 0.000 2.909 140 T HA 0.368 4.610 4.350 -0.180 0.000 0.289 140 T C 0.427 175.065 174.700 -0.104 0.000 1.005 140 T CA -0.603 61.423 62.100 -0.123 0.000 1.084 140 T CB 1.149 69.929 68.868 -0.147 0.000 0.975 140 T HN -0.030 nan 8.240 nan 0.000 0.509 141 M N 2.380 121.932 119.600 -0.081 0.000 3.075 141 M HA 0.401 4.773 4.480 -0.180 0.000 0.340 141 M C 0.676 176.969 176.300 -0.012 0.000 1.329 141 M CA -0.253 55.028 55.300 -0.032 0.000 0.778 141 M CB 0.430 33.021 32.600 -0.014 0.000 1.389 141 M HN 1.285 nan 8.290 nan 0.000 0.499 142 G N 0.179 108.942 108.800 -0.062 0.000 2.730 142 G HA2 -0.201 3.651 3.960 -0.180 0.000 0.686 142 G HA3 -0.201 3.651 3.960 -0.180 0.000 0.686 142 G C -1.280 173.583 174.900 -0.061 0.000 1.343 142 G CA -1.058 44.030 45.100 -0.020 0.000 0.826 142 G HN 0.516 nan 8.290 nan 0.000 0.582 143 W N 0.602 121.982 121.300 0.133 0.000 2.303 143 W HA 0.593 5.148 4.660 -0.176 0.000 0.334 143 W C 0.903 177.473 176.519 0.085 0.000 1.197 143 W CA -0.568 56.837 57.345 0.101 0.000 1.262 143 W CB 0.755 30.250 29.460 0.057 0.000 1.153 143 W HN 0.515 nan 8.180 nan 0.000 0.596 144 E N 0.996 121.408 120.200 0.353 0.000 2.345 144 E HA 0.396 4.638 4.350 -0.180 0.000 0.259 144 E C -0.060 176.633 176.600 0.154 0.000 1.117 144 E CA -0.404 56.124 56.400 0.215 0.000 0.913 144 E CB 1.012 30.811 29.700 0.165 0.000 1.057 144 E HN 0.479 nan 8.360 nan 0.000 0.432 145 A N 1.513 124.387 122.820 0.091 0.000 2.498 145 A HA 0.264 4.476 4.320 -0.180 0.000 0.239 145 A C 0.375 177.945 177.584 -0.022 0.000 1.068 145 A CA 0.144 52.199 52.037 0.030 0.000 0.766 145 A CB 0.056 19.072 19.000 0.028 0.000 1.003 145 A HN 0.553 nan 8.150 nan 0.000 0.497 146 S N 0.623 116.272 115.700 -0.085 0.000 2.671 146 S HA 0.847 5.209 4.470 -0.180 0.000 0.299 146 S C -0.507 174.016 174.600 -0.128 0.000 1.116 146 S CA -0.508 57.614 58.200 -0.130 0.000 0.912 146 S CB 1.896 64.951 63.200 -0.241 0.000 1.130 146 S HN 0.754 nan 8.310 nan 0.000 0.501 147 T N 1.347 115.832 114.554 -0.115 0.000 2.906 147 T HA 0.418 4.660 4.350 -0.180 0.000 0.302 147 T C -1.058 173.611 174.700 -0.051 0.000 1.002 147 T CA -0.464 61.591 62.100 -0.075 0.000 0.988 147 T CB 1.209 70.037 68.868 -0.067 0.000 0.972 147 T HN 0.739 nan 8.240 nan 0.000 0.447 148 E N 2.494 122.641 120.200 -0.088 0.000 2.249 148 E HA 0.329 4.571 4.350 -0.180 0.000 0.280 148 E C -0.194 176.298 176.600 -0.180 0.000 1.016 148 E CA -0.893 55.418 56.400 -0.149 0.000 0.830 148 E CB 0.766 30.335 29.700 -0.219 0.000 1.081 148 E HN 0.264 nan 8.360 nan 0.000 0.395 149 R N 5.127 125.467 120.500 -0.267 0.000 2.229 149 R HA 0.287 4.519 4.340 -0.180 0.000 0.332 149 R C -1.486 174.487 176.300 -0.545 0.000 0.989 149 R CA -0.517 55.233 56.100 -0.583 0.000 0.842 149 R CB -0.081 30.009 30.300 -0.350 0.000 1.119 149 R HN 0.449 nan 8.270 nan 0.000 0.456 150 L N 5.845 126.596 121.223 -0.787 0.000 2.330 150 L HA 0.634 4.866 4.340 -0.180 0.000 0.271 150 L C -0.745 175.854 176.870 -0.451 0.000 1.013 150 L CA -0.842 53.623 54.840 -0.626 0.000 0.816 150 L CB 1.441 43.009 42.059 -0.818 0.000 1.287 150 L HN 0.615 nan 8.230 nan 0.000 0.435 151 Y N -0.293 119.827 120.300 -0.300 0.000 2.662 151 Y HA 0.699 5.330 4.550 0.135 0.000 0.334 151 Y C -3.159 172.697 175.900 -0.074 0.000 1.185 151 Y CA -2.347 55.674 58.100 -0.132 0.000 1.074 151 Y CB 0.982 39.395 38.460 -0.079 0.000 1.330 151 Y HN 0.334 nan 8.280 nan 0.000 0.458 152 P HA 0.512 nan 4.420 nan 0.000 0.284 152 P C -1.236 176.089 177.300 0.041 0.000 1.253 152 P CA -0.252 62.798 63.100 -0.082 0.000 0.800 152 P CB 2.148 33.826 31.700 -0.038 0.000 0.961 153 R N 2.116 122.592 120.500 -0.039 0.000 2.563 153 R HA 0.291 4.523 4.340 -0.180 0.000 0.262 153 R C -0.913 175.384 176.300 -0.005 0.000 1.128 153 R CA -0.126 56.004 56.100 0.050 0.000 0.969 153 R CB 0.035 30.443 30.300 0.180 0.000 1.251 153 R HN 0.454 nan 8.270 nan 0.000 0.442 154 D N 3.158 123.567 120.400 0.015 0.000 2.772 154 D HA -0.147 4.385 4.640 -0.180 0.000 0.233 154 D C 0.788 177.088 176.300 -0.001 0.000 1.143 154 D CA 2.839 56.843 54.000 0.007 0.000 0.700 154 D CB -0.999 39.804 40.800 0.006 0.000 1.076 154 D HN 1.209 nan 8.370 nan 0.000 0.430 155 G N -2.352 106.444 108.800 -0.006 0.000 2.189 155 G HA2 -0.203 3.649 3.960 -0.180 0.000 0.267 155 G HA3 -0.203 3.649 3.960 -0.180 0.000 0.267 155 G C 0.580 175.474 174.900 -0.011 0.000 0.975 155 G CA 1.201 46.302 45.100 0.002 0.000 0.644 155 G HN 1.517 nan 8.290 nan 0.000 0.537 156 V N -2.943 116.932 119.914 -0.065 0.000 3.164 156 V HA 0.932 4.944 4.120 -0.180 0.000 0.313 156 V C 0.023 175.928 176.094 -0.316 0.000 1.188 156 V CA -1.289 60.937 62.300 -0.124 0.000 1.058 156 V CB 1.982 33.807 31.823 0.003 0.000 1.110 156 V HN 0.847 nan 8.190 nan 0.000 0.453 157 L N 1.562 122.538 121.223 -0.412 0.000 2.307 157 L HA 0.691 4.922 4.340 -0.180 0.000 0.284 157 L C -0.216 176.534 176.870 -0.199 0.000 1.023 157 L CA 0.008 54.615 54.840 -0.387 0.000 0.810 157 L CB 0.944 42.707 42.059 -0.494 0.000 1.231 157 L HN 0.857 nan 8.230 nan 0.000 0.423 158 K N 3.295 123.423 120.400 -0.453 0.000 2.328 158 K HA 0.903 5.114 4.320 -0.180 0.000 0.246 158 K C -0.804 175.459 176.600 -0.561 0.000 0.955 158 K CA -0.980 54.993 56.287 -0.523 0.000 0.817 158 K CB 2.191 34.306 32.500 -0.643 0.000 1.208 158 K HN 0.790 nan 8.250 nan 0.000 0.432 159 G N 1.331 109.941 108.800 -0.317 0.000 2.746 159 G HA2 0.483 4.335 3.960 -0.180 0.000 0.297 159 G HA3 0.483 4.335 3.960 -0.180 0.000 0.297 159 G C -1.595 173.223 174.900 -0.136 0.000 1.426 159 G CA -0.479 44.496 45.100 -0.209 0.000 0.989 159 G HN 0.411 nan 8.290 nan 0.000 0.520 160 E N -0.021 120.112 120.200 -0.111 0.000 2.288 160 E HA 0.733 4.975 4.350 -0.180 0.000 0.268 160 E C -0.464 176.031 176.600 -0.175 0.000 0.885 160 E CA -0.558 55.770 56.400 -0.121 0.000 0.767 160 E CB 2.753 32.386 29.700 -0.112 0.000 1.220 160 E HN 0.535 nan 8.360 nan 0.000 0.427 161 I N 0.427 120.878 120.570 -0.199 0.000 2.686 161 I HA 0.375 4.437 4.170 -0.180 0.000 0.295 161 I C -0.818 175.135 176.117 -0.273 0.000 1.114 161 I CA -0.902 60.252 61.300 -0.243 0.000 1.038 161 I CB 2.056 39.859 38.000 -0.329 0.000 1.238 161 I HN 0.462 nan 8.210 nan 0.000 0.420 162 H N 4.449 123.455 119.070 -0.107 0.000 2.724 162 H HA 0.395 4.844 4.556 -0.178 0.000 0.278 162 H C -0.735 174.521 175.328 -0.121 0.000 1.159 162 H CA -0.440 55.558 56.048 -0.083 0.000 1.254 162 H CB 0.905 30.635 29.762 -0.054 0.000 1.412 162 H HN 0.357 nan 8.280 nan 0.000 0.488 163 K N 1.654 122.030 120.400 -0.041 0.000 2.139 163 K HA 0.841 5.053 4.320 -0.180 0.000 0.243 163 K C -0.821 175.867 176.600 0.146 0.000 0.983 163 K CA -1.001 55.253 56.287 -0.054 0.000 0.890 163 K CB 1.885 34.141 32.500 -0.406 0.000 1.090 163 K HN 0.511 nan 8.250 nan 0.000 0.445 164 A N 1.694 124.684 122.820 0.283 0.000 2.488 164 A HA 0.511 4.722 4.320 -0.180 0.000 0.298 164 A C -1.522 176.252 177.584 0.317 0.000 1.044 164 A CA -0.724 51.473 52.037 0.267 0.000 0.693 164 A CB 0.854 19.930 19.000 0.126 0.000 1.272 164 A HN 0.574 nan 8.150 nan 0.000 0.402 165 L N 2.170 123.476 121.223 0.140 0.000 2.295 165 L HA 0.414 4.646 4.340 -0.180 0.000 0.285 165 L C 0.215 177.143 176.870 0.096 0.000 1.035 165 L CA -0.560 54.238 54.840 -0.070 0.000 0.806 165 L CB 1.753 43.699 42.059 -0.188 0.000 1.214 165 L HN 0.728 nan 8.230 nan 0.000 0.426 166 K N 3.667 124.085 120.400 0.029 0.000 2.270 166 K HA 0.478 4.690 4.320 -0.180 0.000 0.276 166 K C -0.801 175.756 176.600 -0.072 0.000 1.023 166 K CA -0.300 55.952 56.287 -0.057 0.000 0.955 166 K CB 0.959 33.438 32.500 -0.036 0.000 0.975 166 K HN 0.403 nan 8.250 nan 0.000 0.471 167 L N 2.605 123.763 121.223 -0.108 0.000 2.334 167 L HA 0.276 4.508 4.340 -0.180 0.000 0.272 167 L C 1.366 178.193 176.870 -0.072 0.000 1.020 167 L CA -0.647 54.146 54.840 -0.078 0.000 0.812 167 L CB 1.382 43.403 42.059 -0.064 0.000 1.264 167 L HN 0.594 nan 8.230 nan 0.000 0.439 168 K N 0.488 120.852 120.400 -0.060 0.000 2.026 168 K HA -0.147 4.065 4.320 -0.180 0.000 0.208 168 K C 0.590 177.167 176.600 -0.038 0.000 1.048 168 K CA 1.725 57.986 56.287 -0.043 0.000 0.929 168 K CB 0.037 32.512 32.500 -0.040 0.000 0.713 168 K HN 0.593 nan 8.250 nan 0.000 0.439 169 D N -0.422 119.953 120.400 -0.040 0.000 2.336 169 D HA 0.111 4.643 4.640 -0.180 0.000 0.229 169 D C 0.168 176.448 176.300 -0.034 0.000 1.061 169 D CA 0.601 54.582 54.000 -0.031 0.000 0.875 169 D CB 0.513 41.297 40.800 -0.028 0.000 0.904 169 D HN 0.392 nan 8.370 nan 0.000 0.525 170 G N -1.188 107.581 108.800 -0.051 0.000 2.662 170 G HA2 0.415 4.267 3.960 -0.180 0.000 0.686 170 G HA3 0.415 4.267 3.960 -0.180 0.000 0.686 170 G C 0.268 175.116 174.900 -0.086 0.000 1.271 170 G CA -0.665 44.394 45.100 -0.068 0.000 0.816 170 G HN 0.848 nan 8.290 nan 0.000 0.608 171 G N -0.312 108.403 108.800 -0.143 0.000 2.685 171 G HA2 0.408 4.260 3.960 -0.180 0.000 0.387 171 G HA3 0.408 4.260 3.960 -0.180 0.000 0.387 171 G C -0.568 174.147 174.900 -0.309 0.000 1.324 171 G CA 0.595 45.619 45.100 -0.127 0.000 0.878 171 G HN 2.064 nan 8.290 nan 0.000 0.527 172 H N -1.669 117.450 119.070 0.082 0.000 2.747 172 H HA 0.640 5.088 4.556 -0.179 0.000 0.371 172 H C -1.117 174.326 175.328 0.193 0.000 1.161 172 H CA -0.438 55.678 56.048 0.113 0.000 1.167 172 H CB 1.973 31.789 29.762 0.090 0.000 1.732 172 H HN 0.721 nan 8.280 nan 0.000 0.544 173 Y N 2.710 123.118 120.300 0.181 0.000 2.376 173 Y HA 0.378 4.822 4.550 -0.177 0.000 0.326 173 Y C -1.578 174.440 175.900 0.197 0.000 0.970 173 Y CA -1.190 57.006 58.100 0.159 0.000 1.248 173 Y CB 0.317 38.847 38.460 0.117 0.000 1.117 173 Y HN 0.479 nan 8.280 nan 0.000 0.476 174 L N 6.827 128.039 121.223 -0.018 0.000 2.349 174 L HA 0.655 4.886 4.340 -0.180 0.000 0.275 174 L C -0.687 176.066 176.870 -0.195 0.000 1.115 174 L CA -0.912 53.894 54.840 -0.057 0.000 0.820 174 L CB 0.858 42.927 42.059 0.016 0.000 1.135 174 L HN 0.346 nan 8.230 nan 0.000 0.445 175 V N 1.830 121.691 119.914 -0.089 0.000 2.686 175 V HA 0.328 4.340 4.120 -0.180 0.000 0.306 175 V C -0.402 175.698 176.094 0.011 0.000 1.065 175 V CA -0.713 61.479 62.300 -0.180 0.000 0.894 175 V CB 1.911 33.624 31.823 -0.183 0.000 1.004 175 V HN 0.767 nan 8.190 nan 0.000 0.424 176 E N 3.181 123.368 120.200 -0.022 0.000 2.156 176 E HA 0.518 4.760 4.350 -0.180 0.000 0.279 176 E C -1.752 174.895 176.600 0.079 0.000 0.965 176 E CA -0.540 55.878 56.400 0.029 0.000 0.789 176 E CB 1.034 30.730 29.700 -0.007 0.000 1.098 176 E HN 0.482 nan 8.360 nan 0.000 0.397 177 F N 3.149 122.950 119.950 -0.248 0.000 2.421 177 F HA 0.397 4.813 4.527 -0.186 0.000 0.337 177 F C 0.196 175.863 175.800 -0.221 0.000 1.105 177 F CA -0.740 57.115 58.000 -0.242 0.000 1.049 177 F CB 1.511 40.348 39.000 -0.272 0.000 1.139 177 F HN 0.255 nan 8.300 nan 0.000 0.479 178 K N 2.575 122.926 120.400 -0.081 0.000 2.535 178 K HA 0.515 4.726 4.320 -0.180 0.000 0.253 178 K C -1.053 175.452 176.600 -0.158 0.000 0.953 178 K CA -0.469 55.754 56.287 -0.108 0.000 0.863 178 K CB 1.854 34.291 32.500 -0.104 0.000 1.111 178 K HN 0.507 nan 8.250 nan 0.000 0.431 179 S N 2.540 118.114 115.700 -0.210 0.000 2.537 179 S HA 0.603 4.964 4.470 -0.180 0.000 0.301 179 S C -0.508 173.789 174.600 -0.506 0.000 1.092 179 S CA -0.758 57.216 58.200 -0.378 0.000 1.048 179 S CB 1.001 63.881 63.200 -0.533 0.000 1.053 179 S HN 0.357 nan 8.310 nan 0.000 0.501 180 I N 2.298 122.561 120.570 -0.512 0.000 2.466 180 I HA 0.396 4.457 4.170 -0.180 0.000 0.289 180 I C -1.483 174.422 176.117 -0.354 0.000 1.026 180 I CA -0.453 60.624 61.300 -0.372 0.000 1.078 180 I CB 1.167 39.075 38.000 -0.154 0.000 1.249 180 I HN 0.545 nan 8.210 nan 0.000 0.429 181 Y N 6.000 126.349 120.300 0.081 0.000 2.328 181 Y HA 0.730 5.165 4.550 -0.191 0.000 0.336 181 Y C -0.312 175.771 175.900 0.305 0.000 0.960 181 Y CA -0.829 57.416 58.100 0.242 0.000 1.134 181 Y CB 1.575 40.106 38.460 0.118 0.000 1.166 181 Y HN 0.377 nan 8.280 nan 0.000 0.464 182 M N 3.417 123.301 119.600 0.473 0.000 2.085 182 M HA 0.620 4.992 4.480 -0.180 0.000 0.309 182 M C -0.313 176.149 176.300 0.269 0.000 0.947 182 M CA -0.602 54.907 55.300 0.348 0.000 0.918 182 M CB 1.733 34.441 32.600 0.181 0.000 1.504 182 M HN 0.744 nan 8.290 nan 0.000 0.420 183 A N 2.807 125.715 122.820 0.148 0.000 2.425 183 A HA 0.300 4.512 4.320 -0.180 0.000 0.249 183 A C 0.647 178.207 177.584 -0.040 0.000 1.084 183 A CA -0.285 51.679 52.037 -0.121 0.000 0.781 183 A CB 0.392 19.104 19.000 -0.481 0.000 1.019 183 A HN 0.954 nan 8.150 nan 0.000 0.490 184 K N 0.268 120.620 120.400 -0.080 0.000 2.486 184 K HA -0.012 4.200 4.320 -0.180 0.000 0.194 184 K C 0.115 176.682 176.600 -0.054 0.000 1.033 184 K CA 1.038 57.289 56.287 -0.060 0.000 1.004 184 K CB -0.137 32.314 32.500 -0.081 0.000 0.798 184 K HN 0.759 nan 8.250 nan 0.000 0.495 185 K N 0.240 120.597 120.400 -0.071 0.000 2.527 185 K HA 0.323 4.535 4.320 -0.180 0.000 0.260 185 K C -3.069 173.505 176.600 -0.043 0.000 0.937 185 K CA -1.952 54.306 56.287 -0.049 0.000 0.826 185 K CB 1.565 34.034 32.500 -0.052 0.000 1.359 185 K HN -0.315 nan 8.250 nan 0.000 0.434 186 P HA 0.012 nan 4.420 nan 0.000 0.269 186 P C -0.234 177.072 177.300 0.009 0.000 1.263 186 P CA -0.293 62.817 63.100 0.018 0.000 0.813 186 P CB 0.551 32.266 31.700 0.024 0.000 0.868 187 V N 0.578 120.502 119.914 0.016 0.000 3.113 187 V HA 0.429 4.441 4.120 -0.180 0.000 0.316 187 V C 0.179 176.339 176.094 0.109 0.000 1.125 187 V CA -1.285 61.020 62.300 0.008 0.000 1.026 187 V CB 1.690 33.450 31.823 -0.104 0.000 1.080 187 V HN 0.282 nan 8.190 nan 0.000 0.444 188 Q N 1.276 121.122 119.800 0.077 0.000 2.263 188 Q HA 0.282 4.514 4.340 -0.180 0.000 0.289 188 Q C -0.941 175.145 176.000 0.142 0.000 1.061 188 Q CA 0.409 56.260 55.803 0.081 0.000 0.927 188 Q CB 0.658 29.413 28.738 0.028 0.000 1.154 188 Q HN 0.663 nan 8.270 nan 0.000 0.378 189 L N 7.015 128.279 121.223 0.067 0.000 2.307 189 L HA 0.424 4.656 4.340 -0.180 0.000 0.282 189 L C -1.758 175.077 176.870 -0.059 0.000 1.051 189 L CA -1.697 53.115 54.840 -0.046 0.000 0.804 189 L CB 1.333 43.325 42.059 -0.111 0.000 1.197 189 L HN 0.503 nan 8.230 nan 0.000 0.431 190 P HA 0.247 nan 4.420 nan 0.000 0.282 190 P C -0.307 176.994 177.300 0.002 0.000 1.287 190 P CA -0.353 62.690 63.100 -0.095 0.000 0.792 190 P CB 1.057 32.607 31.700 -0.250 0.000 1.163 191 G N -1.289 107.548 108.800 0.062 0.000 2.695 191 G HA2 0.210 4.062 3.960 -0.180 0.000 0.213 191 G HA3 0.210 4.062 3.960 -0.180 0.000 0.213 191 G C -1.121 173.950 174.900 0.284 0.000 1.406 191 G CA -0.521 44.675 45.100 0.160 0.000 1.049 191 G HN 0.459 nan 8.290 nan 0.000 0.573 192 Y N 1.217 121.619 120.300 0.169 0.000 2.496 192 Y HA 0.446 4.780 4.550 -0.360 0.000 0.334 192 Y C 0.003 176.048 175.900 0.241 0.000 1.080 192 Y CA 0.070 58.265 58.100 0.158 0.000 1.355 192 Y CB -0.113 38.402 38.460 0.091 0.000 1.193 192 Y HN 0.499 nan 8.280 nan 0.000 0.523 193 Y N 2.911 123.081 120.300 -0.217 0.000 2.840 193 Y HA 0.681 5.116 4.550 -0.191 0.000 0.324 193 Y C -2.307 173.313 175.900 -0.466 0.000 1.378 193 Y CA -1.887 56.129 58.100 -0.140 0.000 1.077 193 Y CB 1.206 39.645 38.460 -0.036 0.000 1.361 193 Y HN 0.344 nan 8.280 nan 0.000 0.459 194 Y N 0.258 120.440 120.300 -0.197 0.000 2.536 194 Y HA 0.699 5.158 4.550 -0.152 0.000 0.347 194 Y C -1.004 174.698 175.900 -0.330 0.000 1.000 194 Y CA -1.305 56.605 58.100 -0.317 0.000 1.051 194 Y CB 2.544 40.925 38.460 -0.131 0.000 1.259 194 Y HN 0.531 nan 8.280 nan 0.000 0.468 195 V N 2.946 122.746 119.914 -0.190 0.000 2.443 195 V HA 0.300 4.312 4.120 -0.180 0.000 0.293 195 V C -1.066 174.946 176.094 -0.136 0.000 1.021 195 V CA -0.931 61.252 62.300 -0.195 0.000 0.848 195 V CB 1.558 33.209 31.823 -0.287 0.000 0.998 195 V HN 0.684 nan 8.190 nan 0.000 0.424 196 D N 2.886 123.217 120.400 -0.114 0.000 2.210 196 D HA 0.666 5.198 4.640 -0.180 0.000 0.249 196 D C -0.291 175.937 176.300 -0.121 0.000 1.078 196 D CA 0.141 54.078 54.000 -0.106 0.000 0.875 196 D CB 1.973 42.722 40.800 -0.084 0.000 1.175 196 D HN 0.521 nan 8.370 nan 0.000 0.440 197 S N 1.324 116.949 115.700 -0.125 0.000 2.546 197 S HA 0.528 4.889 4.470 -0.180 0.000 0.274 197 S C -0.629 173.915 174.600 -0.095 0.000 1.121 197 S CA -0.929 57.192 58.200 -0.131 0.000 0.887 197 S CB 2.561 65.651 63.200 -0.183 0.000 1.094 197 S HN 0.350 nan 8.310 nan 0.000 0.474 198 K N 2.324 122.682 120.400 -0.069 0.000 2.668 198 K HA 0.474 4.686 4.320 -0.180 0.000 0.246 198 K C -1.844 174.756 176.600 -0.000 0.000 0.976 198 K CA -0.408 55.878 56.287 -0.001 0.000 0.902 198 K CB 0.992 33.526 32.500 0.056 0.000 1.172 198 K HN 0.654 nan 8.250 nan 0.000 0.452 199 L N 4.028 125.275 121.223 0.040 0.000 2.295 199 L HA 0.507 4.739 4.340 -0.180 0.000 0.285 199 L C -1.216 175.787 176.870 0.221 0.000 1.035 199 L CA -0.306 54.590 54.840 0.093 0.000 0.806 199 L CB 1.007 43.120 42.059 0.090 0.000 1.214 199 L HN 0.666 nan 8.230 nan 0.000 0.426 200 D N 5.566 126.116 120.400 0.250 0.000 2.619 200 D HA 0.385 4.917 4.640 -0.180 0.000 0.241 200 D C -0.594 175.886 176.300 0.299 0.000 1.087 200 D CA -0.298 53.874 54.000 0.286 0.000 0.851 200 D CB 2.810 43.791 40.800 0.302 0.000 1.474 200 D HN 0.238 nan 8.370 nan 0.000 0.478 201 I N 2.244 122.986 120.570 0.286 0.000 2.301 201 I HA 0.043 4.105 4.170 -0.180 0.000 0.292 201 I C 1.899 178.143 176.117 0.212 0.000 1.046 201 I CA -0.094 61.370 61.300 0.274 0.000 1.282 201 I CB 0.584 38.765 38.000 0.301 0.000 1.409 201 I HN 0.420 nan 8.210 nan 0.000 0.484 202 T N 1.653 116.311 114.554 0.172 0.000 2.896 202 T HA 0.042 4.283 4.350 -0.180 0.000 0.263 202 T C 0.749 175.472 174.700 0.039 0.000 1.050 202 T CA 0.506 62.670 62.100 0.106 0.000 1.140 202 T CB 0.094 69.019 68.868 0.095 0.000 0.877 202 T HN 0.611 nan 8.240 nan 0.000 0.457 203 S N 0.563 116.273 115.700 0.017 0.000 2.565 203 S HA 0.624 4.985 4.470 -0.180 0.000 0.269 203 S C -1.408 173.125 174.600 -0.111 0.000 1.153 203 S CA -1.032 57.107 58.200 -0.102 0.000 0.835 203 S CB 1.872 64.998 63.200 -0.124 0.000 1.122 203 S HN 1.004 nan 8.310 nan 0.000 0.462 204 H N -1.028 117.886 119.070 -0.260 0.000 3.068 204 H HA 0.688 5.136 4.556 -0.180 0.000 0.342 204 H C -0.992 174.090 175.328 -0.410 0.000 1.284 204 H CA -0.903 54.889 56.048 -0.426 0.000 1.181 204 H CB 0.131 29.463 29.762 -0.717 0.000 1.898 204 H HN 0.720 nan 8.280 nan 0.000 0.540 205 N N 0.313 118.837 118.700 -0.293 0.000 2.413 205 N HA 0.073 4.705 4.740 -0.180 0.000 0.266 205 N C 0.849 176.236 175.510 -0.205 0.000 1.238 205 N CA -0.399 52.507 53.050 -0.240 0.000 0.972 205 N CB 0.717 39.102 38.487 -0.170 0.000 1.210 205 N HN 0.943 nan 8.380 nan 0.000 0.547 206 E N -0.924 119.192 120.200 -0.141 0.000 2.097 206 E HA -0.256 3.985 4.350 -0.180 0.000 0.196 206 E C -0.006 176.569 176.600 -0.042 0.000 1.000 206 E CA 1.796 58.149 56.400 -0.079 0.000 0.804 206 E CB -0.063 29.607 29.700 -0.050 0.000 0.740 206 E HN 0.775 nan 8.360 nan 0.000 0.454 207 D N -1.850 118.526 120.400 -0.039 0.000 2.368 207 D HA -0.096 4.435 4.640 -0.180 0.000 0.218 207 D C -0.366 175.997 176.300 0.105 0.000 1.112 207 D CA -0.327 53.695 54.000 0.037 0.000 0.834 207 D CB -0.453 40.350 40.800 0.005 0.000 0.953 207 D HN 0.264 nan 8.370 nan 0.000 0.505 208 Y N 0.005 120.227 120.300 -0.129 0.000 3.929 208 Y HA -0.297 4.145 4.550 -0.180 0.000 0.225 208 Y C 1.582 177.324 175.900 -0.263 0.000 1.200 208 Y CA 0.950 58.900 58.100 -0.249 0.000 1.791 208 Y CB -2.626 35.683 38.460 -0.252 0.000 1.561 208 Y HN 0.288 nan 8.280 nan 0.000 0.657 209 T N -3.203 111.298 114.554 -0.088 0.000 3.067 209 T HA 0.301 4.543 4.350 -0.180 0.000 0.257 209 T C 0.537 175.165 174.700 -0.120 0.000 1.105 209 T CA 0.607 62.672 62.100 -0.060 0.000 1.104 209 T CB 0.639 69.496 68.868 -0.019 0.000 0.925 209 T HN 0.322 nan 8.240 nan 0.000 0.498 210 I N 1.850 122.301 120.570 -0.197 0.000 2.468 210 I HA 0.508 4.570 4.170 -0.180 0.000 0.285 210 I C -1.312 174.620 176.117 -0.308 0.000 1.039 210 I CA -1.094 60.084 61.300 -0.204 0.000 1.074 210 I CB 2.405 40.320 38.000 -0.141 0.000 1.228 210 I HN -0.090 nan 8.210 nan 0.000 0.436 211 V N 5.477 125.162 119.914 -0.381 0.000 2.789 211 V HA 0.454 4.466 4.120 -0.180 0.000 0.311 211 V C -0.503 175.470 176.094 -0.202 0.000 1.073 211 V CA -0.713 61.333 62.300 -0.422 0.000 0.921 211 V CB 2.459 33.680 31.823 -1.003 0.000 1.009 211 V HN 0.628 nan 8.190 nan 0.000 0.426 212 E N 3.006 123.150 120.200 -0.094 0.000 2.210 212 E HA 0.618 4.859 4.350 -0.180 0.000 0.266 212 E C -1.254 175.407 176.600 0.101 0.000 0.883 212 E CA -0.658 55.742 56.400 0.001 0.000 0.761 212 E CB 2.545 32.239 29.700 -0.011 0.000 1.156 212 E HN 0.666 nan 8.360 nan 0.000 0.412 213 Q N 1.570 121.469 119.800 0.165 0.000 2.433 213 Q HA 0.511 4.743 4.340 -0.180 0.000 0.279 213 Q C -1.494 174.668 176.000 0.271 0.000 1.105 213 Q CA -1.077 54.877 55.803 0.251 0.000 0.815 213 Q CB 2.625 31.561 28.738 0.330 0.000 1.403 213 Q HN 0.526 nan 8.270 nan 0.000 0.435 214 Y N 0.128 120.526 120.300 0.163 0.000 2.492 214 Y HA 0.454 4.897 4.550 -0.178 0.000 0.346 214 Y C -1.593 174.399 175.900 0.153 0.000 0.997 214 Y CA -0.674 57.511 58.100 0.140 0.000 1.025 214 Y CB 2.068 40.596 38.460 0.113 0.000 1.263 214 Y HN 0.708 nan 8.280 nan 0.000 0.454 215 E N 5.974 125.643 120.200 -0.885 0.000 2.263 215 E HA 0.352 4.594 4.350 -0.180 0.000 0.268 215 E C -1.681 174.443 176.600 -0.794 0.000 0.884 215 E CA -1.001 55.005 56.400 -0.657 0.000 0.766 215 E CB 1.580 31.134 29.700 -0.243 0.000 1.196 215 E HN 0.815 nan 8.360 nan 0.000 0.416 216 R N 2.751 122.959 120.500 -0.486 0.000 2.338 216 R HA 0.401 4.632 4.340 -0.180 0.000 0.317 216 R C -1.415 174.795 176.300 -0.150 0.000 0.968 216 R CA -0.125 55.868 56.100 -0.178 0.000 0.849 216 R CB 1.772 32.125 30.300 0.089 0.000 1.128 216 R HN 0.465 nan 8.270 nan 0.000 0.448 217 T N 3.245 117.708 114.554 -0.152 0.000 3.109 217 T HA 0.331 4.572 4.350 -0.180 0.000 0.311 217 T C -1.623 172.987 174.700 -0.149 0.000 1.011 217 T CA -0.580 61.434 62.100 -0.143 0.000 1.026 217 T CB 1.043 69.825 68.868 -0.144 0.000 1.047 217 T HN 0.724 nan 8.240 nan 0.000 0.448 218 E N 2.052 122.163 120.200 -0.150 0.000 2.314 218 E HA 0.604 4.846 4.350 -0.180 0.000 0.272 218 E C -0.292 176.196 176.600 -0.186 0.000 0.884 218 E CA -1.216 55.086 56.400 -0.163 0.000 0.753 218 E CB 2.097 31.731 29.700 -0.110 0.000 1.213 218 E HN 0.714 nan 8.360 nan 0.000 0.432 219 G N 1.764 110.398 108.800 -0.276 0.000 2.389 219 G HA2 0.690 4.542 3.960 -0.180 0.000 0.317 219 G HA3 0.690 4.542 3.960 -0.180 0.000 0.317 219 G C -0.571 174.287 174.900 -0.071 0.000 1.137 219 G CA -0.403 44.582 45.100 -0.192 0.000 0.870 219 G HN 0.550 nan 8.290 nan 0.000 0.496 220 R N 0.099 120.644 120.500 0.075 0.000 2.728 220 R HA 0.379 4.611 4.340 -0.180 0.000 0.274 220 R C -1.237 175.143 176.300 0.134 0.000 1.030 220 R CA -1.049 55.065 56.100 0.023 0.000 0.876 220 R CB 0.878 31.196 30.300 0.030 0.000 1.259 220 R HN 0.484 nan 8.270 nan 0.000 0.468 221 H N 0.148 119.352 119.070 0.225 0.000 2.509 221 H HA 0.169 4.613 4.556 -0.187 0.000 0.359 221 H C -0.219 175.280 175.328 0.286 0.000 1.253 221 H CA -0.187 56.040 56.048 0.299 0.000 1.373 221 H CB 0.592 30.486 29.762 0.220 0.000 1.555 221 H HN 0.428 nan 8.280 nan 0.000 0.586 222 H N 1.403 120.713 119.070 0.400 0.000 2.790 222 H HA -0.041 4.407 4.556 -0.179 0.000 0.358 222 H C 1.122 176.502 175.328 0.087 0.000 1.103 222 H CA 0.031 56.144 56.048 0.109 0.000 1.426 222 H CB 0.748 30.604 29.762 0.156 0.000 1.424 222 H HN 0.470 nan 8.280 nan 0.000 0.599 223 L N 3.912 124.985 121.223 -0.249 0.000 2.191 223 L HA -0.197 4.035 4.340 -0.180 0.000 0.212 223 L C 1.666 178.767 176.870 0.385 0.000 1.103 223 L CA 0.652 55.502 54.840 0.017 0.000 0.769 223 L CB -0.339 41.653 42.059 -0.112 0.000 0.908 223 L HN 0.497 nan 8.230 nan 0.000 0.438 224 F N -0.116 120.021 119.950 0.312 0.000 2.811 224 F HA 0.176 4.596 4.527 -0.178 0.000 0.301 224 F C 1.261 177.148 175.800 0.145 0.000 1.151 224 F CA -0.328 57.808 58.000 0.227 0.000 1.412 224 F CB -0.849 38.296 39.000 0.241 0.000 1.113 224 F HN -0.052 nan 8.300 nan 0.000 0.579 225 L N 0.000 121.427 121.223 0.341 0.000 2.949 225 L HA 0.000 4.232 4.340 -0.180 0.000 0.249 225 L CA 0.000 54.941 54.840 0.169 0.000 0.813 225 L CB 0.000 42.138 42.059 0.132 0.000 0.961 225 L HN 0.000 nan 8.230 nan 0.000 0.502