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_C 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 0.000 175.537 175.510 0.044 0.000 1.280 6 N CA 0.000 53.078 53.050 0.048 0.000 0.885 6 N CB 0.000 38.517 38.487 0.050 0.000 1.341 7 V N 0.431 120.375 119.914 0.050 0.000 3.052 7 V HA 0.176 4.290 4.120 -0.009 0.000 0.254 7 V C 0.828 176.915 176.094 -0.013 0.000 1.100 7 V CA 0.658 62.967 62.300 0.015 0.000 1.112 7 V CB -0.387 31.451 31.823 0.026 0.000 0.738 7 V HN 0.603 nan 8.190 nan 0.000 0.469 8 I N 1.473 122.074 120.570 0.052 0.000 2.281 8 I HA 0.222 4.387 4.170 -0.009 0.000 0.293 8 I C 0.623 176.843 176.117 0.171 0.000 1.085 8 I CA 0.313 61.645 61.300 0.054 0.000 1.257 8 I CB 0.179 38.202 38.000 0.039 0.000 1.430 8 I HN 0.073 nan 8.210 nan 0.000 0.489 9 K N 4.291 124.753 120.400 0.103 0.000 2.118 9 K HA 0.207 4.522 4.320 -0.009 0.000 0.240 9 K C 0.897 177.662 176.600 0.276 0.000 1.035 9 K CA -0.483 55.900 56.287 0.160 0.000 0.899 9 K CB 0.766 33.325 32.500 0.098 0.000 1.085 9 K HN 0.482 nan 8.250 nan 0.000 0.498 10 E N 0.003 120.355 120.200 0.253 0.000 2.268 10 E HA -0.119 4.226 4.350 -0.009 0.000 0.195 10 E C -0.327 176.473 176.600 0.334 0.000 0.995 10 E CA 0.836 57.415 56.400 0.297 0.000 0.836 10 E CB 0.086 29.895 29.700 0.182 0.000 0.763 10 E HN 0.235 nan 8.360 nan 0.000 0.491 11 F N 0.746 120.775 119.950 0.131 0.000 2.536 11 F HA 0.387 4.908 4.527 -0.009 0.000 0.322 11 F C -1.151 174.729 175.800 0.133 0.000 1.144 11 F CA -0.946 57.134 58.000 0.134 0.000 0.924 11 F CB 1.171 40.231 39.000 0.100 0.000 1.181 11 F HN -0.310 nan 8.300 nan 0.000 0.438 12 M N 5.952 125.298 119.600 -0.423 0.000 2.446 12 M HA 0.492 4.967 4.480 -0.009 0.000 0.294 12 M C -0.757 175.394 176.300 -0.248 0.000 1.158 12 M CA -0.500 54.654 55.300 -0.244 0.000 0.899 12 M CB 2.821 35.456 32.600 0.058 0.000 1.687 12 M HN 0.626 nan 8.290 nan 0.000 0.455 13 R N 1.636 122.039 120.500 -0.161 0.000 2.668 13 R HA 0.875 5.209 4.340 -0.009 0.000 0.279 13 R C -1.151 175.257 176.300 0.180 0.000 0.976 13 R CA -0.508 55.544 56.100 -0.080 0.000 0.978 13 R CB 2.017 32.242 30.300 -0.125 0.000 1.133 13 R HN 0.643 nan 8.270 nan 0.000 0.484 14 F N -1.638 118.305 119.950 -0.012 0.000 2.613 14 F HA 0.600 5.122 4.527 -0.008 0.000 0.310 14 F C -1.145 174.616 175.800 -0.066 0.000 1.085 14 F CA -1.259 56.699 58.000 -0.070 0.000 0.945 14 F CB 1.574 40.461 39.000 -0.189 0.000 1.298 14 F HN 0.085 nan 8.300 nan 0.000 0.455 15 K N 2.449 122.940 120.400 0.151 0.000 2.292 15 K HA 0.738 5.052 4.320 -0.009 0.000 0.257 15 K C -1.527 175.232 176.600 0.264 0.000 0.940 15 K CA -1.012 55.357 56.287 0.137 0.000 0.811 15 K CB 2.754 35.306 32.500 0.086 0.000 1.120 15 K HN 0.596 nan 8.250 nan 0.000 0.428 16 V N 2.278 122.393 119.914 0.335 0.000 2.769 16 V HA 0.567 4.681 4.120 -0.009 0.000 0.312 16 V C -0.440 175.860 176.094 0.342 0.000 1.061 16 V CA -1.058 61.518 62.300 0.460 0.000 0.931 16 V CB 1.875 34.088 31.823 0.651 0.000 1.010 16 V HN 0.706 nan 8.190 nan 0.000 0.433 17 R N 2.952 123.658 120.500 0.344 0.000 2.515 17 R HA 0.621 4.955 4.340 -0.009 0.000 0.291 17 R C -1.245 175.216 176.300 0.269 0.000 1.046 17 R CA -0.430 55.830 56.100 0.266 0.000 0.914 17 R CB 1.992 32.403 30.300 0.185 0.000 1.191 17 R HN 0.840 nan 8.270 nan 0.000 0.435 18 M N 2.694 122.473 119.600 0.298 0.000 2.321 18 M HA 0.406 4.881 4.480 -0.009 0.000 0.315 18 M C -1.266 175.098 176.300 0.107 0.000 1.052 18 M CA -0.392 55.043 55.300 0.225 0.000 0.936 18 M CB 1.843 34.649 32.600 0.343 0.000 1.639 18 M HN 0.511 nan 8.290 nan 0.000 0.433 19 E N 3.104 123.298 120.200 -0.011 0.000 2.155 19 E HA 0.625 4.969 4.350 -0.009 0.000 0.264 19 E C -0.680 175.755 176.600 -0.275 0.000 0.886 19 E CA -0.553 55.772 56.400 -0.125 0.000 0.752 19 E CB 2.231 31.890 29.700 -0.068 0.000 1.133 19 E HN 0.909 nan 8.360 nan 0.000 0.414 20 G N 1.266 109.644 108.800 -0.703 0.000 2.766 20 G HA2 0.685 4.640 3.960 -0.009 0.000 0.288 20 G HA3 0.685 4.640 3.960 -0.009 0.000 0.288 20 G C -0.985 173.426 174.900 -0.816 0.000 1.408 20 G CA -0.427 44.171 45.100 -0.836 0.000 0.852 20 G HN 0.299 nan 8.290 nan 0.000 0.487 21 T N -0.557 113.866 114.554 -0.218 0.000 3.105 21 T HA 0.543 4.887 4.350 -0.009 0.000 0.321 21 T C -1.282 173.576 174.700 0.263 0.000 1.135 21 T CA -0.349 61.796 62.100 0.075 0.000 1.053 21 T CB 1.853 70.738 68.868 0.029 0.000 1.133 21 T HN 0.569 nan 8.240 nan 0.000 0.463 22 V N 3.533 123.598 119.914 0.252 0.000 2.569 22 V HA 0.421 4.536 4.120 -0.009 0.000 0.301 22 V C -0.076 176.046 176.094 0.047 0.000 1.044 22 V CA -1.033 61.267 62.300 0.001 0.000 0.874 22 V CB 1.559 32.935 31.823 -0.745 0.000 1.002 22 V HN 0.992 nan 8.190 nan 0.000 0.424 23 N N 3.874 122.632 118.700 0.097 0.000 2.721 23 N HA -0.220 4.515 4.740 -0.009 0.000 0.249 23 N C 1.175 176.758 175.510 0.121 0.000 1.072 23 N CA 2.022 55.138 53.050 0.110 0.000 0.710 23 N CB -0.993 37.555 38.487 0.101 0.000 0.993 23 N HN 1.546 nan 8.380 nan 0.000 0.547 24 G N -1.762 107.110 108.800 0.120 0.000 2.217 24 G HA2 -0.366 3.589 3.960 -0.009 0.000 0.246 24 G HA3 -0.366 3.589 3.960 -0.009 0.000 0.246 24 G C -0.097 174.892 174.900 0.148 0.000 0.990 24 G CA 0.491 45.657 45.100 0.110 0.000 0.627 24 G HN 0.821 nan 8.290 nan 0.000 0.522 25 H N 1.934 121.088 119.070 0.139 0.000 2.723 25 H HA 0.583 5.133 4.556 -0.010 0.000 0.294 25 H C 0.397 175.904 175.328 0.297 0.000 1.079 25 H CA -0.180 55.993 56.048 0.209 0.000 1.411 25 H CB 0.413 30.328 29.762 0.255 0.000 1.439 25 H HN 0.458 nan 8.280 nan 0.000 0.474 26 E N 4.839 125.059 120.200 0.032 0.000 2.343 26 E HA 0.290 4.635 4.350 -0.009 0.000 0.269 26 E C -0.899 175.854 176.600 0.254 0.000 1.047 26 E CA -0.475 55.966 56.400 0.069 0.000 0.874 26 E CB 1.248 30.923 29.700 -0.041 0.000 1.033 26 E HN 0.506 nan 8.360 nan 0.000 0.409 27 F N -1.357 118.680 119.950 0.144 0.000 2.693 27 F HA 0.552 5.071 4.527 -0.012 0.000 0.309 27 F C -1.114 174.772 175.800 0.143 0.000 1.129 27 F CA -1.075 57.031 58.000 0.176 0.000 0.948 27 F CB 1.441 40.608 39.000 0.278 0.000 1.315 27 F HN 0.208 nan 8.300 nan 0.000 0.447 28 E N 2.223 122.610 120.200 0.311 0.000 2.275 28 E HA 0.673 5.017 4.350 -0.009 0.000 0.270 28 E C -1.477 175.319 176.600 0.326 0.000 0.882 28 E CA -0.720 55.810 56.400 0.217 0.000 0.758 28 E CB 3.212 32.991 29.700 0.132 0.000 1.195 28 E HN 0.611 nan 8.360 nan 0.000 0.419 29 I N 1.740 122.519 120.570 0.348 0.000 2.608 29 I HA 0.354 4.519 4.170 -0.009 0.000 0.295 29 I C -0.493 175.790 176.117 0.277 0.000 1.049 29 I CA -0.627 60.888 61.300 0.357 0.000 1.063 29 I CB 2.259 40.576 38.000 0.528 0.000 1.248 29 I HN 0.450 nan 8.210 nan 0.000 0.424 30 E N 3.058 123.370 120.200 0.188 0.000 2.266 30 E HA 0.770 5.114 4.350 -0.009 0.000 0.268 30 E C -1.047 175.602 176.600 0.082 0.000 0.879 30 E CA -0.652 55.836 56.400 0.146 0.000 0.762 30 E CB 2.461 32.227 29.700 0.111 0.000 1.199 30 E HN 0.801 nan 8.360 nan 0.000 0.422 31 G N 2.285 111.139 108.800 0.091 0.000 2.690 31 G HA2 0.510 4.465 3.960 -0.009 0.000 0.291 31 G HA3 0.510 4.465 3.960 -0.009 0.000 0.291 31 G C -1.458 173.455 174.900 0.022 0.000 1.403 31 G CA -0.548 44.568 45.100 0.027 0.000 0.864 31 G HN 0.429 nan 8.290 nan 0.000 0.480 32 E N -1.180 118.974 120.200 -0.077 0.000 2.275 32 E HA 0.647 4.992 4.350 -0.009 0.000 0.270 32 E C 0.027 176.387 176.600 -0.400 0.000 0.882 32 E CA -0.304 55.986 56.400 -0.184 0.000 0.758 32 E CB 2.302 31.931 29.700 -0.118 0.000 1.195 32 E HN 0.829 nan 8.360 nan 0.000 0.419 33 G N 1.627 109.899 108.800 -0.880 0.000 2.680 33 G HA2 0.739 4.693 3.960 -0.009 0.000 0.290 33 G HA3 0.739 4.693 3.960 -0.009 0.000 0.290 33 G C -1.305 172.990 174.900 -1.009 0.000 1.355 33 G CA -0.739 43.604 45.100 -1.262 0.000 0.903 33 G HN 0.504 nan 8.290 nan 0.000 0.474 34 E N -1.428 118.434 120.200 -0.563 0.000 2.412 34 E HA 0.759 5.103 4.350 -0.009 0.000 0.279 34 E C -0.381 176.146 176.600 -0.122 0.000 0.984 34 E CA -1.005 55.231 56.400 -0.274 0.000 0.788 34 E CB 2.083 31.730 29.700 -0.088 0.000 1.277 34 E HN 1.429 nan 8.360 nan 0.000 0.455 35 G N 0.447 109.201 108.800 -0.077 0.000 2.342 35 G HA2 0.345 4.300 3.960 -0.009 0.000 0.297 35 G HA3 0.345 4.300 3.960 -0.009 0.000 0.297 35 G C -1.597 173.445 174.900 0.237 0.000 1.313 35 G CA -1.129 44.026 45.100 0.092 0.000 0.830 35 G HN 0.354 nan 8.290 nan 0.000 0.506 36 R N 0.993 121.557 120.500 0.107 0.000 2.272 36 R HA 0.308 4.642 4.340 -0.009 0.000 0.323 36 R C -2.062 174.276 176.300 0.063 0.000 1.002 36 R CA -1.550 54.600 56.100 0.084 0.000 0.900 36 R CB 2.312 32.579 30.300 -0.056 0.000 1.151 36 R HN 0.183 nan 8.270 nan 0.000 0.507 37 P HA -0.180 nan 4.420 nan 0.000 0.216 37 P C 0.377 177.464 177.300 -0.355 0.000 1.153 37 P CA 1.525 64.414 63.100 -0.352 0.000 0.858 37 P CB 0.110 31.415 31.700 -0.659 0.000 0.789 38 Y N -1.129 119.161 120.300 -0.016 0.000 2.523 38 Y HA 0.083 4.628 4.550 -0.008 0.000 0.279 38 Y C 1.942 177.859 175.900 0.028 0.000 1.139 38 Y CA 0.528 58.634 58.100 0.009 0.000 1.296 38 Y CB -0.458 38.013 38.460 0.018 0.000 1.045 38 Y HN 0.048 nan 8.280 nan 0.000 0.538 39 E N -0.561 119.717 120.200 0.130 0.000 2.472 39 E HA 0.172 4.517 4.350 -0.009 0.000 0.196 39 E C 1.139 177.819 176.600 0.133 0.000 1.033 39 E CA 0.360 56.840 56.400 0.133 0.000 0.886 39 E CB 0.365 30.154 29.700 0.149 0.000 0.944 39 E HN 0.418 nan 8.360 nan 0.000 0.492 40 G N 3.175 112.005 108.800 0.050 0.000 2.256 40 G HA2 -0.248 3.706 3.960 -0.009 0.000 0.272 40 G HA3 -0.248 3.706 3.960 -0.009 0.000 0.272 40 G C -0.232 174.738 174.900 0.117 0.000 1.076 40 G CA 0.741 45.877 45.100 0.061 0.000 0.882 40 G HN 0.514 nan 8.290 nan 0.000 0.497 41 H N -1.953 117.170 119.070 0.089 0.000 2.996 41 H HA 0.689 5.239 4.556 -0.010 0.000 0.368 41 H C -0.578 174.752 175.328 0.002 0.000 1.185 41 H CA -0.549 55.493 56.048 -0.010 0.000 1.160 41 H CB 1.403 31.208 29.762 0.072 0.000 1.820 41 H HN 0.590 nan 8.280 nan 0.000 0.547 42 N N 0.451 119.133 118.700 -0.031 0.000 2.484 42 N HA 0.410 5.144 4.740 -0.009 0.000 0.269 42 N C -1.408 174.121 175.510 0.033 0.000 1.237 42 N CA -0.713 52.285 53.050 -0.087 0.000 0.838 42 N CB 2.630 40.818 38.487 -0.498 0.000 1.593 42 N HN 0.800 nan 8.380 nan 0.000 0.485 43 T N -1.747 112.867 114.554 0.099 0.000 2.942 43 T HA 0.778 5.123 4.350 -0.009 0.000 0.289 43 T C -0.913 173.798 174.700 0.018 0.000 1.044 43 T CA -0.858 61.327 62.100 0.142 0.000 1.023 43 T CB 1.672 70.645 68.868 0.175 0.000 1.123 43 T HN 0.660 nan 8.240 nan 0.000 0.512 44 V N 0.515 120.458 119.914 0.049 0.000 2.924 44 V HA 0.636 4.751 4.120 -0.009 0.000 0.300 44 V C -1.540 174.548 176.094 -0.009 0.000 1.227 44 V CA -0.875 61.409 62.300 -0.027 0.000 0.954 44 V CB 2.120 34.041 31.823 0.163 0.000 1.055 44 V HN 1.147 nan 8.190 nan 0.000 0.429 45 K N 6.727 127.084 120.400 -0.072 0.000 2.339 45 K HA 0.654 4.968 4.320 -0.009 0.000 0.264 45 K C -1.496 175.052 176.600 -0.087 0.000 0.986 45 K CA -0.666 55.579 56.287 -0.070 0.000 0.866 45 K CB 1.063 33.521 32.500 -0.071 0.000 1.103 45 K HN 0.544 nan 8.250 nan 0.000 0.441 46 L N 3.272 124.430 121.223 -0.109 0.000 2.330 46 L HA 0.555 4.890 4.340 -0.009 0.000 0.271 46 L C -0.404 176.415 176.870 -0.086 0.000 1.013 46 L CA -0.686 54.084 54.840 -0.117 0.000 0.816 46 L CB 1.389 43.363 42.059 -0.142 0.000 1.287 46 L HN 0.669 nan 8.230 nan 0.000 0.435 47 K N 0.851 121.246 120.400 -0.008 0.000 2.535 47 K HA 0.479 4.793 4.320 -0.009 0.000 0.250 47 K C -1.215 175.449 176.600 0.107 0.000 0.948 47 K CA -0.638 55.658 56.287 0.016 0.000 0.796 47 K CB 2.774 35.279 32.500 0.009 0.000 1.216 47 K HN 0.219 nan 8.250 nan 0.000 0.432 48 V N 3.195 123.185 119.914 0.127 0.000 2.439 48 V HA 0.005 4.119 4.120 -0.009 0.000 0.271 48 V C 1.333 177.515 176.094 0.146 0.000 1.040 48 V CA 0.269 62.688 62.300 0.198 0.000 1.002 48 V CB 0.672 32.612 31.823 0.196 0.000 1.000 48 V HN 1.006 nan 8.190 nan 0.000 0.477 49 T N 1.358 116.010 114.554 0.164 0.000 3.044 49 T HA 0.225 4.569 4.350 -0.009 0.000 0.250 49 T C 0.439 175.213 174.700 0.124 0.000 1.081 49 T CA 0.076 62.250 62.100 0.124 0.000 1.040 49 T CB 0.330 69.266 68.868 0.112 0.000 0.962 49 T HN 0.513 nan 8.240 nan 0.000 0.506 50 K N -0.585 119.914 120.400 0.164 0.000 2.562 50 K HA 0.465 4.780 4.320 -0.009 0.000 0.267 50 K C 0.120 176.855 176.600 0.224 0.000 0.938 50 K CA -0.065 56.314 56.287 0.154 0.000 0.840 50 K CB 1.298 33.870 32.500 0.120 0.000 1.390 50 K HN 0.175 nan 8.250 nan 0.000 0.428 51 G N 1.001 109.922 108.800 0.203 0.000 2.148 51 G HA2 -0.208 3.746 3.960 -0.009 0.000 0.254 51 G HA3 -0.208 3.746 3.960 -0.009 0.000 0.254 51 G C 0.210 175.320 174.900 0.351 0.000 0.981 51 G CA 0.082 45.365 45.100 0.305 0.000 0.670 51 G HN 0.829 nan 8.290 nan 0.000 0.528 52 G N 0.484 109.408 108.800 0.207 0.000 2.395 52 G HA2 0.689 4.644 3.960 -0.009 0.000 0.283 52 G HA3 0.689 4.644 3.960 -0.009 0.000 0.283 52 G C -1.133 173.823 174.900 0.094 0.000 1.178 52 G CA -0.428 44.748 45.100 0.126 0.000 0.837 52 G HN 0.349 nan 8.290 nan 0.000 0.518 53 P HA 0.291 nan 4.420 nan 0.000 0.279 53 P C -0.707 176.530 177.300 -0.105 0.000 1.239 53 P CA -0.741 62.349 63.100 -0.016 0.000 0.789 53 P CB 1.531 33.217 31.700 -0.023 0.000 0.933 54 L N 5.336 126.423 121.223 -0.226 0.000 2.462 54 L HA 0.129 4.464 4.340 -0.009 0.000 0.272 54 L C -1.127 175.409 176.870 -0.556 0.000 1.166 54 L CA -1.271 53.241 54.840 -0.546 0.000 0.880 54 L CB -0.301 41.196 42.059 -0.936 0.000 1.142 54 L HN 0.360 nan 8.230 nan 0.000 0.473 55 P HA 0.064 nan 4.420 nan 0.000 0.255 55 P C -0.746 176.479 177.300 -0.125 0.000 1.427 55 P CA 0.228 63.172 63.100 -0.261 0.000 0.863 55 P CB -0.264 31.301 31.700 -0.225 0.000 1.444 56 F N -2.735 117.052 119.950 -0.273 0.000 2.685 56 F HA 0.781 5.305 4.527 -0.005 0.000 0.315 56 F C -0.777 174.853 175.800 -0.283 0.000 1.126 56 F CA -2.199 55.625 58.000 -0.293 0.000 0.950 56 F CB 0.430 39.213 39.000 -0.361 0.000 1.360 56 F HN -0.203 nan 8.300 nan 0.000 0.469 57 A N 2.472 125.218 122.820 -0.123 0.000 2.520 57 A HA 0.032 4.347 4.320 -0.009 0.000 0.245 57 A C 0.715 178.217 177.584 -0.137 0.000 1.072 57 A CA -0.130 51.794 52.037 -0.190 0.000 0.761 57 A CB -0.279 18.639 19.000 -0.137 0.000 1.004 57 A HN 1.072 nan 8.150 nan 0.000 0.499 58 W N 2.687 123.752 121.300 -0.391 0.000 2.363 58 W HA -0.160 4.497 4.660 -0.005 0.000 0.296 58 W C 0.512 177.060 176.519 0.049 0.000 1.212 58 W CA 1.952 59.169 57.345 -0.213 0.000 1.260 58 W CB -0.133 29.184 29.460 -0.239 0.000 1.131 58 W HN 0.854 nan 8.180 nan 0.000 0.530 59 D N 1.302 121.750 120.400 0.080 0.000 2.239 59 D HA -0.257 4.378 4.640 -0.009 0.000 0.202 59 D C 1.949 178.491 176.300 0.404 0.000 0.993 59 D CA 2.294 56.394 54.000 0.167 0.000 0.874 59 D CB -0.588 40.128 40.800 -0.139 0.000 0.922 59 D HN 0.511 nan 8.370 nan 0.000 0.464 60 I N -2.497 118.254 120.570 0.301 0.000 2.928 60 I HA -0.070 4.095 4.170 -0.009 0.000 0.266 60 I C 1.860 178.208 176.117 0.384 0.000 1.234 60 I CA 0.695 62.321 61.300 0.543 0.000 1.483 60 I CB -0.161 38.100 38.000 0.434 0.000 1.097 60 I HN -0.107 nan 8.210 nan 0.000 0.455 61 L N 0.995 122.200 121.223 -0.030 0.000 2.408 61 L HA 0.046 4.380 4.340 -0.009 0.000 0.215 61 L C 2.867 179.621 176.870 -0.194 0.000 1.081 61 L CA 0.854 55.482 54.840 -0.354 0.000 0.840 61 L CB -0.478 41.131 42.059 -0.750 0.000 1.002 61 L HN 0.373 nan 8.230 nan 0.000 0.468 62 S N 0.959 116.690 115.700 0.052 0.000 2.374 62 S HA -0.116 4.349 4.470 -0.009 0.000 0.227 62 S C -0.632 174.173 174.600 0.341 0.000 1.037 62 S CA 1.145 59.589 58.200 0.408 0.000 1.024 62 S CB -1.850 61.713 63.200 0.605 0.000 0.861 62 S HN 0.244 nan 8.310 nan 0.000 0.456 63 P HA 0.125 nan 4.420 nan 0.000 0.245 63 P C 0.945 178.318 177.300 0.122 0.000 1.212 63 P CA 0.511 63.670 63.100 0.097 0.000 0.774 63 P CB 0.012 31.735 31.700 0.038 0.000 0.999 64 Q N -1.427 118.424 119.800 0.084 0.000 2.402 64 Q HA 0.140 4.474 4.340 -0.009 0.000 0.206 64 Q C 0.657 176.693 176.000 0.059 0.000 0.919 64 Q CA 0.502 56.385 55.803 0.134 0.000 0.923 64 Q CB -0.299 28.461 28.738 0.037 0.000 1.048 64 Q HN 0.336 nan 8.270 nan 0.000 0.515 70 M N 1.076 120.502 119.600 -0.290 0.000 2.195 70 M HA -0.094 4.381 4.480 -0.009 0.000 0.260 70 M C 2.047 178.114 176.300 -0.388 0.000 1.066 70 M CA 1.790 56.861 55.300 -0.381 0.000 1.089 70 M CB -1.353 30.945 32.600 -0.503 0.000 1.377 70 M HN 0.763 nan 8.290 nan 0.000 0.411 71 V N -2.904 116.721 119.914 -0.482 0.000 3.305 71 V HA -0.164 3.950 4.120 -0.009 0.000 0.269 71 V C 0.923 176.601 176.094 -0.694 0.000 1.157 71 V CA 0.931 62.833 62.300 -0.663 0.000 1.157 71 V CB -1.785 29.399 31.823 -1.065 0.000 0.772 71 V HN 0.330 nan 8.190 nan 0.000 0.498 72 Y N -0.000 120.121 120.300 -0.298 0.000 2.683 72 Y HA 0.573 5.117 4.550 -0.010 0.000 0.297 72 Y C 0.571 176.366 175.900 -0.175 0.000 1.147 72 Y CA -0.348 57.622 58.100 -0.218 0.000 1.274 72 Y CB 0.823 39.188 38.460 -0.158 0.000 1.143 72 Y HN 0.117 nan 8.280 nan 0.000 0.527 73 V N 1.731 121.598 119.914 -0.078 0.000 2.347 73 V HA 0.289 4.404 4.120 -0.009 0.000 0.280 73 V C -0.141 175.938 176.094 -0.025 0.000 1.021 73 V CA -1.084 61.178 62.300 -0.063 0.000 0.847 73 V CB 1.137 32.908 31.823 -0.087 0.000 0.990 73 V HN 0.249 nan 8.190 nan 0.000 0.444 74 K N 5.418 125.783 120.400 -0.058 0.000 2.412 74 K HA 0.211 4.525 4.320 -0.009 0.000 0.284 74 K C -0.977 175.557 176.600 -0.111 0.000 1.046 74 K CA 0.194 56.472 56.287 -0.015 0.000 0.999 74 K CB 0.069 32.580 32.500 0.018 0.000 0.941 74 K HN 0.896 nan 8.250 nan 0.000 0.474 75 H N 3.785 122.859 119.070 0.007 0.000 2.538 75 H HA 0.343 4.892 4.556 -0.010 0.000 0.353 75 H C -2.010 173.325 175.328 0.012 0.000 1.109 75 H CA -1.450 54.593 56.048 -0.007 0.000 1.192 75 H CB 1.446 31.177 29.762 -0.052 0.000 1.555 75 H HN 0.607 nan 8.280 nan 0.000 0.518 76 P HA 0.127 nan 4.420 nan 0.000 0.276 76 P C 0.366 177.713 177.300 0.079 0.000 1.252 76 P CA -0.381 62.769 63.100 0.084 0.000 0.802 76 P CB 1.159 32.901 31.700 0.071 0.000 1.035 77 A N 1.976 124.838 122.820 0.069 0.000 1.948 77 A HA -0.263 4.052 4.320 -0.009 0.000 0.220 77 A C 1.651 179.260 177.584 0.042 0.000 1.177 77 A CA 2.442 54.511 52.037 0.053 0.000 0.636 77 A CB -1.650 17.378 19.000 0.047 0.000 0.815 77 A HN 0.745 nan 8.150 nan 0.000 0.449 78 D N -0.848 119.589 120.400 0.062 0.000 2.264 78 D HA 0.026 4.660 4.640 -0.009 0.000 0.208 78 D C 0.559 176.880 176.300 0.035 0.000 0.966 78 D CA 0.604 54.651 54.000 0.078 0.000 0.864 78 D CB -0.269 40.626 40.800 0.157 0.000 0.933 78 D HN 0.480 nan 8.370 nan 0.000 0.499 79 I N 1.030 121.575 120.570 -0.042 0.000 2.312 79 I HA 0.278 4.443 4.170 -0.009 0.000 0.290 79 I C -2.312 173.680 176.117 -0.208 0.000 1.008 79 I CA -2.524 58.660 61.300 -0.192 0.000 1.226 79 I CB 1.469 39.252 38.000 -0.362 0.000 1.371 79 I HN -0.327 nan 8.210 nan 0.000 0.468 80 P HA -0.049 nan 4.420 nan 0.000 0.263 80 P C -0.556 176.541 177.300 -0.338 0.000 1.195 80 P CA 0.026 63.013 63.100 -0.188 0.000 0.762 80 P CB 0.414 32.051 31.700 -0.105 0.000 0.799 81 D N 2.887 123.078 120.400 -0.348 0.000 2.522 81 D HA 0.001 4.635 4.640 -0.009 0.000 0.218 81 D C 0.901 177.048 176.300 -0.256 0.000 1.149 81 D CA -0.387 53.296 54.000 -0.529 0.000 0.981 81 D CB -0.234 40.300 40.800 -0.443 0.000 1.041 81 D HN 0.330 nan 8.370 nan 0.000 0.518 82 Y N 3.616 123.733 120.300 -0.305 0.000 2.102 82 Y HA -0.322 4.223 4.550 -0.008 0.000 0.280 82 Y C 1.729 177.514 175.900 -0.192 0.000 1.178 82 Y CA 1.998 59.995 58.100 -0.171 0.000 1.146 82 Y CB 0.236 38.641 38.460 -0.093 0.000 0.968 82 Y HN 0.206 nan 8.280 nan 0.000 0.504 83 K N -0.034 120.205 120.400 -0.268 0.000 2.057 83 K HA -0.156 4.158 4.320 -0.009 0.000 0.207 83 K C 2.105 178.473 176.600 -0.385 0.000 1.049 83 K CA 1.827 57.757 56.287 -0.595 0.000 0.931 83 K CB -0.159 31.948 32.500 -0.656 0.000 0.714 83 K HN 0.271 nan 8.250 nan 0.000 0.440 84 K N 0.652 120.906 120.400 -0.243 0.000 2.103 84 K HA 0.003 4.318 4.320 -0.009 0.000 0.204 84 K C 1.914 178.518 176.600 0.006 0.000 1.052 84 K CA 0.798 57.035 56.287 -0.083 0.000 0.945 84 K CB 0.017 32.418 32.500 -0.164 0.000 0.722 84 K HN 0.072 nan 8.250 nan 0.000 0.443 85 L N 0.884 122.041 121.223 -0.109 0.000 2.376 85 L HA -0.093 4.241 4.340 -0.009 0.000 0.219 85 L C 1.830 178.608 176.870 -0.155 0.000 1.133 85 L CA 0.627 55.407 54.840 -0.099 0.000 0.816 85 L CB -0.122 41.869 42.059 -0.114 0.000 0.933 85 L HN 0.071 nan 8.230 nan 0.000 0.449 86 S N -0.810 114.720 115.700 -0.284 0.000 2.481 86 S HA 0.049 4.513 4.470 -0.009 0.000 0.231 86 S C 0.510 174.838 174.600 -0.453 0.000 0.996 86 S CA 0.475 58.431 58.200 -0.408 0.000 0.942 86 S CB -0.146 62.751 63.200 -0.505 0.000 0.768 86 S HN 0.123 nan 8.310 nan 0.000 0.520 87 F N 1.843 121.783 119.950 -0.017 0.000 2.399 87 F HA 0.334 4.855 4.527 -0.010 0.000 0.328 87 F C -1.245 174.571 175.800 0.026 0.000 1.084 87 F CA -2.185 55.845 58.000 0.050 0.000 1.053 87 F CB 0.622 39.696 39.000 0.124 0.000 1.209 87 F HN -0.134 nan 8.300 nan 0.000 0.502 88 P HA -0.014 nan 4.420 nan 0.000 0.245 88 P C 0.500 177.910 177.300 0.184 0.000 1.212 88 P CA 0.770 64.034 63.100 0.274 0.000 0.774 88 P CB 0.310 32.098 31.700 0.147 0.000 0.999 89 E N 1.029 121.262 120.200 0.055 0.000 2.023 89 E HA 0.115 4.460 4.350 -0.009 0.000 0.196 89 E C 1.324 177.909 176.600 -0.024 0.000 1.003 89 E CA 1.806 58.205 56.400 -0.003 0.000 0.809 89 E CB -0.717 28.955 29.700 -0.047 0.000 0.755 89 E HN 0.400 nan 8.360 nan 0.000 0.449 90 G N -1.380 107.320 108.800 -0.168 0.000 2.337 90 G HA2 0.310 4.264 3.960 -0.009 0.000 0.310 90 G HA3 0.310 4.264 3.960 -0.009 0.000 0.310 90 G C -1.841 172.905 174.900 -0.257 0.000 1.534 90 G CA -0.728 44.278 45.100 -0.157 0.000 0.982 90 G HN 0.085 nan 8.290 nan 0.000 0.672 91 F N 0.432 120.185 119.950 -0.329 0.000 2.631 91 F HA 0.838 5.360 4.527 -0.010 0.000 0.308 91 F C -0.855 174.929 175.800 -0.027 0.000 1.097 91 F CA -0.831 57.024 58.000 -0.241 0.000 0.952 91 F CB 2.206 40.989 39.000 -0.363 0.000 1.307 91 F HN 0.542 nan 8.300 nan 0.000 0.450 92 K N 4.741 124.622 120.400 -0.865 0.000 2.502 92 K HA 0.435 4.750 4.320 -0.009 0.000 0.257 92 K C -1.851 174.352 176.600 -0.663 0.000 0.938 92 K CA -0.788 55.166 56.287 -0.555 0.000 0.819 92 K CB 2.716 35.013 32.500 -0.338 0.000 1.333 92 K HN 0.709 nan 8.250 nan 0.000 0.434 93 W N 1.555 122.621 121.300 -0.389 0.000 3.033 93 W HA 0.603 5.254 4.660 -0.015 0.000 0.336 93 W C -1.204 175.196 176.519 -0.198 0.000 1.173 93 W CA -0.619 56.577 57.345 -0.249 0.000 1.185 93 W CB 1.145 30.650 29.460 0.075 0.000 1.425 93 W HN 0.500 nan 8.180 nan 0.000 0.536 94 E N 1.799 122.070 120.200 0.118 0.000 2.367 94 E HA 0.604 4.948 4.350 -0.009 0.000 0.273 94 E C -1.366 175.281 176.600 0.079 0.000 0.903 94 E CA -1.127 55.268 56.400 -0.009 0.000 0.764 94 E CB 3.792 33.421 29.700 -0.118 0.000 1.252 94 E HN 0.443 nan 8.360 nan 0.000 0.446 95 R N 1.245 121.763 120.500 0.029 0.000 2.643 95 R HA 0.515 4.850 4.340 -0.009 0.000 0.269 95 R C -2.154 174.063 176.300 -0.138 0.000 1.037 95 R CA -0.615 55.468 56.100 -0.027 0.000 0.894 95 R CB 2.135 32.507 30.300 0.120 0.000 1.238 95 R HN 0.345 nan 8.270 nan 0.000 0.459 96 V N 5.413 125.217 119.914 -0.184 0.000 2.540 96 V HA 0.567 4.681 4.120 -0.009 0.000 0.302 96 V C -0.892 175.022 176.094 -0.301 0.000 1.035 96 V CA -0.666 61.508 62.300 -0.210 0.000 0.873 96 V CB 1.896 33.627 31.823 -0.153 0.000 0.992 96 V HN 0.805 nan 8.190 nan 0.000 0.428 97 M N 6.656 126.053 119.600 -0.338 0.000 2.125 97 M HA 0.533 5.007 4.480 -0.009 0.000 0.321 97 M C -0.891 175.254 176.300 -0.257 0.000 0.983 97 M CA -0.411 54.596 55.300 -0.488 0.000 0.934 97 M CB 1.546 33.766 32.600 -0.634 0.000 1.542 97 M HN 0.544 nan 8.290 nan 0.000 0.424 98 N N 3.546 122.091 118.700 -0.258 0.000 2.469 98 N HA 0.423 5.158 4.740 -0.009 0.000 0.253 98 N C -1.335 174.070 175.510 -0.175 0.000 0.970 98 N CA -0.067 52.911 53.050 -0.119 0.000 0.940 98 N CB 0.961 39.402 38.487 -0.077 0.000 1.128 98 N HN 0.382 nan 8.380 nan 0.000 0.503 99 F N 0.791 120.694 119.950 -0.078 0.000 2.375 99 F HA 0.139 4.657 4.527 -0.016 0.000 0.333 99 F C 2.081 177.844 175.800 -0.062 0.000 1.104 99 F CA -0.818 57.129 58.000 -0.089 0.000 1.149 99 F CB 1.010 40.011 39.000 0.003 0.000 1.190 99 F HN 0.479 nan 8.300 nan 0.000 0.533 100 E N -0.177 120.069 120.200 0.076 0.000 2.333 100 E HA -0.207 4.137 4.350 -0.009 0.000 0.198 100 E C 0.422 177.122 176.600 0.166 0.000 1.007 100 E CA 1.472 57.934 56.400 0.103 0.000 0.845 100 E CB -0.385 29.365 29.700 0.083 0.000 0.766 100 E HN 0.672 nan 8.360 nan 0.000 0.507 101 D N -0.648 119.911 120.400 0.265 0.000 2.368 101 D HA 0.147 4.782 4.640 -0.009 0.000 0.218 101 D C 1.261 177.623 176.300 0.104 0.000 1.112 101 D CA 0.309 54.435 54.000 0.210 0.000 0.834 101 D CB 0.614 41.585 40.800 0.286 0.000 0.953 101 D HN 0.320 nan 8.370 nan 0.000 0.505 102 G N -0.662 108.175 108.800 0.062 0.000 2.238 102 G HA2 -0.151 3.804 3.960 -0.009 0.000 0.217 102 G HA3 -0.151 3.804 3.960 -0.009 0.000 0.217 102 G C 0.707 175.510 174.900 -0.161 0.000 0.996 102 G CA -0.192 44.890 45.100 -0.030 0.000 0.632 102 G HN 0.745 nan 8.290 nan 0.000 0.503 103 G N -0.142 108.484 108.800 -0.291 0.000 2.340 103 G HA2 0.562 4.516 3.960 -0.009 0.000 0.245 103 G HA3 0.562 4.516 3.960 -0.009 0.000 0.245 103 G C -0.222 174.398 174.900 -0.467 0.000 1.294 103 G CA 0.716 45.233 45.100 -0.971 0.000 0.896 103 G HN 1.134 nan 8.290 nan 0.000 0.522 104 V N 2.514 122.127 119.914 -0.500 0.000 2.709 104 V HA 0.552 4.667 4.120 -0.009 0.000 0.308 104 V C -0.336 175.669 176.094 -0.149 0.000 1.062 104 V CA -0.697 61.506 62.300 -0.162 0.000 0.901 104 V CB 2.018 33.757 31.823 -0.141 0.000 1.003 104 V HN 0.597 nan 8.190 nan 0.000 0.425 105 V N 2.877 122.753 119.914 -0.064 0.000 2.709 105 V HA 0.750 4.865 4.120 -0.009 0.000 0.308 105 V C -0.122 175.800 176.094 -0.287 0.000 1.062 105 V CA -0.469 61.702 62.300 -0.215 0.000 0.901 105 V CB 2.563 34.230 31.823 -0.261 0.000 1.003 105 V HN 1.039 nan 8.190 nan 0.000 0.425 106 T N 1.208 115.557 114.554 -0.341 0.000 2.824 106 T HA 0.850 5.195 4.350 -0.009 0.000 0.282 106 T C -0.886 173.617 174.700 -0.327 0.000 0.993 106 T CA -0.680 61.256 62.100 -0.275 0.000 0.967 106 T CB 1.638 70.391 68.868 -0.191 0.000 0.960 106 T HN 0.380 nan 8.240 nan 0.000 0.441 107 V N 2.013 121.775 119.914 -0.253 0.000 2.769 107 V HA 0.848 4.963 4.120 -0.009 0.000 0.312 107 V C 0.113 176.051 176.094 -0.261 0.000 1.061 107 V CA -0.775 61.391 62.300 -0.223 0.000 0.931 107 V CB 2.009 33.778 31.823 -0.090 0.000 1.010 107 V HN 1.131 nan 8.190 nan 0.000 0.433 108 T N 3.173 117.526 114.554 -0.335 0.000 2.921 108 T HA 0.476 4.821 4.350 -0.009 0.000 0.297 108 T C -1.305 173.075 174.700 -0.534 0.000 1.013 108 T CA -0.369 61.498 62.100 -0.390 0.000 0.990 108 T CB 1.563 70.285 68.868 -0.243 0.000 1.023 108 T HN 0.768 nan 8.240 nan 0.000 0.447 109 Q N 3.089 122.444 119.800 -0.743 0.000 2.397 109 Q HA 0.436 4.771 4.340 -0.009 0.000 0.275 109 Q C -1.767 173.967 176.000 -0.443 0.000 1.090 109 Q CA -0.569 54.787 55.803 -0.745 0.000 0.809 109 Q CB 2.102 29.942 28.738 -1.497 0.000 1.362 109 Q HN 0.743 nan 8.270 nan 0.000 0.431 110 D N 0.811 121.089 120.400 -0.203 0.000 2.375 110 D HA 0.452 5.087 4.640 -0.009 0.000 0.247 110 D C -1.305 175.084 176.300 0.149 0.000 1.061 110 D CA -0.104 53.871 54.000 -0.041 0.000 0.834 110 D CB 1.868 42.666 40.800 -0.003 0.000 1.247 110 D HN 0.184 nan 8.370 nan 0.000 0.489 111 S N 0.912 116.772 115.700 0.267 0.000 2.532 111 S HA 0.783 5.248 4.470 -0.009 0.000 0.299 111 S C -0.931 174.005 174.600 0.561 0.000 1.105 111 S CA -0.818 57.722 58.200 0.568 0.000 1.018 111 S CB 1.277 64.947 63.200 0.782 0.000 1.021 111 S HN 0.477 nan 8.310 nan 0.000 0.483 112 S N 2.244 118.305 115.700 0.601 0.000 2.546 112 S HA 0.676 5.140 4.470 -0.009 0.000 0.274 112 S C -1.200 173.692 174.600 0.488 0.000 1.121 112 S CA -0.854 57.657 58.200 0.518 0.000 0.887 112 S CB 1.112 64.480 63.200 0.280 0.000 1.094 112 S HN 0.627 nan 8.310 nan 0.000 0.474 113 L N 2.061 123.532 121.223 0.414 0.000 2.264 113 L HA 0.498 4.832 4.340 -0.009 0.000 0.287 113 L C -0.737 176.153 176.870 0.034 0.000 1.039 113 L CA -0.208 54.683 54.840 0.085 0.000 0.829 113 L CB 0.858 42.915 42.059 -0.005 0.000 1.211 113 L HN 0.821 nan 8.230 nan 0.000 0.427 114 Q N 4.986 124.775 119.800 -0.018 0.000 2.413 114 Q HA 0.226 4.560 4.340 -0.009 0.000 0.258 114 Q C -1.012 174.956 176.000 -0.054 0.000 1.037 114 Q CA -0.584 55.215 55.803 -0.008 0.000 0.764 114 Q CB 1.182 29.936 28.738 0.026 0.000 1.217 114 Q HN 0.605 nan 8.270 nan 0.000 0.490 115 D N 2.260 122.627 120.400 -0.056 0.000 2.705 115 D HA -0.193 4.441 4.640 -0.009 0.000 0.240 115 D C 0.696 176.933 176.300 -0.105 0.000 1.137 115 D CA 1.218 55.180 54.000 -0.062 0.000 0.677 115 D CB -0.679 40.101 40.800 -0.034 0.000 1.049 115 D HN 1.127 nan 8.370 nan 0.000 0.427 116 G N -0.676 108.022 108.800 -0.170 0.000 2.189 116 G HA2 -0.356 3.598 3.960 -0.009 0.000 0.267 116 G HA3 -0.356 3.598 3.960 -0.009 0.000 0.267 116 G C 0.402 175.097 174.900 -0.341 0.000 0.975 116 G CA 0.559 45.516 45.100 -0.239 0.000 0.644 116 G HN 0.781 nan 8.290 nan 0.000 0.537 117 C N 0.551 119.659 119.300 -0.320 0.000 2.396 117 C HA 0.758 5.213 4.460 -0.009 0.000 0.321 117 C C 0.333 175.145 174.990 -0.296 0.000 1.233 117 C CA -1.568 57.282 59.018 -0.280 0.000 1.440 117 C CB -0.152 27.520 27.740 -0.113 0.000 2.110 117 C HN 0.296 nan 8.230 nan 0.000 0.473 118 F N 6.119 125.988 119.950 -0.135 0.000 2.443 118 F HA 0.493 5.015 4.527 -0.007 0.000 0.353 118 F C 0.719 176.377 175.800 -0.237 0.000 1.101 118 F CA -0.339 57.522 58.000 -0.230 0.000 1.226 118 F CB 0.593 39.328 39.000 -0.441 0.000 1.140 118 F HN 0.256 nan 8.300 nan 0.000 0.557 119 I N 4.632 125.265 120.570 0.106 0.000 2.355 119 I HA 0.206 4.371 4.170 -0.009 0.000 0.288 119 I C -0.850 175.434 176.117 0.277 0.000 0.999 119 I CA -1.008 60.365 61.300 0.122 0.000 1.163 119 I CB 0.671 38.758 38.000 0.145 0.000 1.316 119 I HN 0.386 nan 8.210 nan 0.000 0.454 120 Y N 4.904 125.364 120.300 0.267 0.000 2.341 120 Y HA 0.459 5.005 4.550 -0.007 0.000 0.337 120 Y C 0.478 176.483 175.900 0.176 0.000 1.014 120 Y CA -1.313 56.923 58.100 0.227 0.000 1.111 120 Y CB 1.516 40.133 38.460 0.262 0.000 1.194 120 Y HN 0.372 nan 8.280 nan 0.000 0.462 121 K N 3.309 123.868 120.400 0.266 0.000 2.450 121 K HA 0.658 4.973 4.320 -0.009 0.000 0.257 121 K C -1.734 174.879 176.600 0.021 0.000 0.953 121 K CA -0.482 55.889 56.287 0.139 0.000 0.844 121 K CB 1.241 33.796 32.500 0.092 0.000 1.103 121 K HN 0.498 nan 8.250 nan 0.000 0.429 122 V N 3.593 123.524 119.914 0.029 0.000 2.628 122 V HA 0.471 4.586 4.120 -0.009 0.000 0.306 122 V C -0.456 175.609 176.094 -0.049 0.000 1.045 122 V CA -0.924 61.328 62.300 -0.080 0.000 0.905 122 V CB 1.773 33.567 31.823 -0.048 0.000 0.997 122 V HN 0.656 nan 8.190 nan 0.000 0.436 123 K N 3.278 123.622 120.400 -0.093 0.000 2.397 123 K HA 0.626 4.941 4.320 -0.009 0.000 0.253 123 K C -1.713 174.892 176.600 0.008 0.000 0.932 123 K CA -0.451 55.805 56.287 -0.052 0.000 0.795 123 K CB 2.506 34.956 32.500 -0.082 0.000 1.159 123 K HN 0.626 nan 8.250 nan 0.000 0.424 124 F N 4.123 123.980 119.950 -0.154 0.000 2.547 124 F HA 0.545 5.072 4.527 -0.001 0.000 0.316 124 F C -1.251 174.489 175.800 -0.099 0.000 1.121 124 F CA -0.782 57.152 58.000 -0.109 0.000 0.911 124 F CB 1.074 40.040 39.000 -0.056 0.000 1.179 124 F HN 0.345 nan 8.300 nan 0.000 0.443 125 I N 5.259 125.728 120.570 -0.168 0.000 2.468 125 I HA 0.427 4.591 4.170 -0.009 0.000 0.284 125 I C -0.201 175.803 176.117 -0.188 0.000 1.038 125 I CA -0.681 60.572 61.300 -0.078 0.000 1.083 125 I CB 1.868 39.818 38.000 -0.084 0.000 1.223 125 I HN 0.744 nan 8.210 nan 0.000 0.443 126 G N 5.961 114.781 108.800 0.033 0.000 2.368 126 G HA2 0.674 4.628 3.960 -0.009 0.000 0.320 126 G HA3 0.674 4.628 3.960 -0.009 0.000 0.320 126 G C -0.693 174.308 174.900 0.169 0.000 1.158 126 G CA -0.456 44.737 45.100 0.155 0.000 0.912 126 G HN 0.483 nan 8.290 nan 0.000 0.456 127 V N 0.428 120.364 119.914 0.036 0.000 3.130 127 V HA 0.763 4.877 4.120 -0.009 0.000 0.310 127 V C 0.465 176.421 176.094 -0.230 0.000 1.158 127 V CA -0.997 61.285 62.300 -0.031 0.000 1.029 127 V CB 1.759 33.544 31.823 -0.062 0.000 1.057 127 V HN 0.834 nan 8.190 nan 0.000 0.436 128 N N -0.328 118.295 118.700 -0.127 0.000 2.741 128 N HA -0.208 4.526 4.740 -0.009 0.000 0.251 128 N C -0.809 174.569 175.510 -0.222 0.000 1.112 128 N CA 1.118 54.069 53.050 -0.165 0.000 0.750 128 N CB -1.624 36.752 38.487 -0.185 0.000 1.119 128 N HN 0.758 nan 8.380 nan 0.000 0.561 129 F N 0.817 120.728 119.950 -0.065 0.000 2.438 129 F HA 0.350 4.881 4.527 0.008 0.000 0.356 129 F C -1.314 174.459 175.800 -0.045 0.000 1.099 129 F CA -1.637 56.316 58.000 -0.078 0.000 1.185 129 F CB 0.667 39.583 39.000 -0.140 0.000 1.115 129 F HN -0.053 nan 8.300 nan 0.000 0.526 130 P HA 0.004 nan 4.420 nan 0.000 0.268 130 P C 0.509 177.849 177.300 0.066 0.000 1.204 130 P CA 0.098 63.245 63.100 0.078 0.000 0.768 130 P CB 0.884 32.620 31.700 0.060 0.000 0.842 131 S N 1.454 117.180 115.700 0.043 0.000 2.399 131 S HA -0.179 4.285 4.470 -0.009 0.000 0.231 131 S C 1.135 175.737 174.600 0.004 0.000 1.022 131 S CA 1.432 59.648 58.200 0.026 0.000 0.983 131 S CB -0.708 62.506 63.200 0.024 0.000 0.803 131 S HN 0.606 nan 8.310 nan 0.000 0.480 132 D N 1.260 121.661 120.400 0.001 0.000 2.340 132 D HA 0.192 4.827 4.640 -0.009 0.000 0.217 132 D C 0.885 177.163 176.300 -0.036 0.000 1.081 132 D CA 0.081 54.071 54.000 -0.016 0.000 0.842 132 D CB -0.365 40.430 40.800 -0.009 0.000 0.934 132 D HN 0.449 nan 8.370 nan 0.000 0.511 133 G N 2.202 110.981 108.800 -0.035 0.000 2.606 133 G HA2 0.211 4.165 3.960 -0.009 0.000 0.252 133 G HA3 0.211 4.165 3.960 -0.009 0.000 0.252 133 G C -1.236 173.566 174.900 -0.163 0.000 1.206 133 G CA -0.943 44.108 45.100 -0.081 0.000 0.861 133 G HN -0.114 nan 8.290 nan 0.000 0.561 134 P HA -0.100 nan 4.420 nan 0.000 0.219 134 P C 1.801 178.927 177.300 -0.290 0.000 1.146 134 P CA 0.573 63.466 63.100 -0.346 0.000 0.808 134 P CB 0.225 31.586 31.700 -0.564 0.000 0.779 135 V N -0.063 119.680 119.914 -0.285 0.000 2.302 135 V HA -0.164 3.950 4.120 -0.009 0.000 0.243 135 V C 2.669 178.650 176.094 -0.189 0.000 1.036 135 V CA 1.638 63.789 62.300 -0.248 0.000 1.020 135 V CB -0.999 30.559 31.823 -0.443 0.000 0.657 135 V HN 0.009 nan 8.190 nan 0.000 0.453 136 M N -0.651 118.856 119.600 -0.155 0.000 2.319 136 M HA -0.041 4.434 4.480 -0.009 0.000 0.265 136 M C 1.895 178.148 176.300 -0.078 0.000 1.068 136 M CA 1.288 56.538 55.300 -0.082 0.000 1.118 136 M CB -0.971 31.604 32.600 -0.042 0.000 1.395 136 M HN 0.311 nan 8.290 nan 0.000 0.435 137 Q N 0.660 120.401 119.800 -0.098 0.000 2.360 137 Q HA 0.099 4.433 4.340 -0.009 0.000 0.202 137 Q C -0.070 175.865 176.000 -0.110 0.000 0.915 137 Q CA 0.082 55.830 55.803 -0.091 0.000 0.943 137 Q CB 0.152 28.840 28.738 -0.082 0.000 1.064 137 Q HN 0.480 nan 8.270 nan 0.000 0.511 138 K N 0.530 120.846 120.400 -0.139 0.000 3.150 138 K HA -0.201 4.114 4.320 -0.009 0.000 0.267 138 K C 0.201 176.711 176.600 -0.150 0.000 1.028 138 K CA 0.494 56.680 56.287 -0.168 0.000 0.753 138 K CB -1.065 31.324 32.500 -0.185 0.000 1.288 138 K HN 0.179 nan 8.250 nan 0.000 0.473 139 K N 0.326 120.637 120.400 -0.148 0.000 2.374 139 K HA -0.006 4.309 4.320 -0.009 0.000 0.196 139 K C 0.815 177.340 176.600 -0.125 0.000 1.023 139 K CA 0.585 56.797 56.287 -0.126 0.000 1.103 139 K CB 0.456 32.881 32.500 -0.125 0.000 0.848 139 K HN 0.482 nan 8.250 nan 0.000 0.528 140 T N -1.350 113.118 114.554 -0.143 0.000 2.910 140 T HA 0.321 4.666 4.350 -0.009 0.000 0.293 140 T C 0.503 175.133 174.700 -0.116 0.000 1.015 140 T CA -0.489 61.533 62.100 -0.129 0.000 1.094 140 T CB 1.220 70.001 68.868 -0.146 0.000 0.968 140 T HN -0.018 nan 8.240 nan 0.000 0.521 141 M N 2.208 121.753 119.600 -0.092 0.000 3.004 141 M HA 0.383 4.857 4.480 -0.009 0.000 0.365 141 M C 0.623 176.912 176.300 -0.019 0.000 1.317 141 M CA -0.095 55.178 55.300 -0.045 0.000 0.821 141 M CB 0.253 32.837 32.600 -0.027 0.000 1.387 141 M HN 1.292 nan 8.290 nan 0.000 0.501 142 G N 0.184 108.946 108.800 -0.063 0.000 2.699 142 G HA2 -0.200 3.755 3.960 -0.009 0.000 0.686 142 G HA3 -0.200 3.755 3.960 -0.009 0.000 0.686 142 G C -1.281 173.597 174.900 -0.037 0.000 1.301 142 G CA -1.083 44.014 45.100 -0.006 0.000 0.816 142 G HN 0.486 nan 8.290 nan 0.000 0.595 143 W N 0.729 122.119 121.300 0.151 0.000 2.237 143 W HA 0.583 5.233 4.660 -0.017 0.000 0.335 143 W C 0.937 177.518 176.519 0.103 0.000 1.230 143 W CA -0.466 56.954 57.345 0.125 0.000 1.253 143 W CB 0.706 30.221 29.460 0.092 0.000 1.129 143 W HN 0.516 nan 8.180 nan 0.000 0.590 144 E N 0.973 121.400 120.200 0.379 0.000 2.345 144 E HA 0.386 4.730 4.350 -0.009 0.000 0.259 144 E C -0.049 176.656 176.600 0.174 0.000 1.117 144 E CA -0.340 56.202 56.400 0.237 0.000 0.913 144 E CB 1.027 30.844 29.700 0.194 0.000 1.057 144 E HN 0.477 nan 8.360 nan 0.000 0.432 145 A N 1.431 124.312 122.820 0.102 0.000 2.445 145 A HA 0.297 4.612 4.320 -0.009 0.000 0.242 145 A C 0.298 177.876 177.584 -0.010 0.000 1.075 145 A CA 0.142 52.203 52.037 0.040 0.000 0.777 145 A CB 0.104 19.122 19.000 0.031 0.000 1.013 145 A HN 0.547 nan 8.150 nan 0.000 0.493 146 S N 0.404 116.062 115.700 -0.070 0.000 2.667 146 S HA 0.835 5.300 4.470 -0.009 0.000 0.292 146 S C -0.590 173.939 174.600 -0.119 0.000 1.126 146 S CA -0.521 57.610 58.200 -0.114 0.000 0.881 146 S CB 1.865 64.937 63.200 -0.214 0.000 1.132 146 S HN 0.759 nan 8.310 nan 0.000 0.492 147 T N 1.365 115.856 114.554 -0.106 0.000 2.906 147 T HA 0.423 4.767 4.350 -0.009 0.000 0.302 147 T C -0.933 173.736 174.700 -0.051 0.000 1.002 147 T CA -0.456 61.603 62.100 -0.069 0.000 0.988 147 T CB 1.138 69.974 68.868 -0.053 0.000 0.972 147 T HN 0.742 nan 8.240 nan 0.000 0.447 148 E N 2.518 122.657 120.200 -0.100 0.000 2.283 148 E HA 0.297 4.641 4.350 -0.009 0.000 0.278 148 E C -0.092 176.394 176.600 -0.190 0.000 1.027 148 E CA -0.871 55.435 56.400 -0.156 0.000 0.843 148 E CB 0.729 30.301 29.700 -0.213 0.000 1.062 148 E HN 0.265 nan 8.360 nan 0.000 0.401 149 R N 5.182 125.530 120.500 -0.252 0.000 2.229 149 R HA 0.279 4.614 4.340 -0.009 0.000 0.332 149 R C -1.515 174.492 176.300 -0.488 0.000 0.989 149 R CA -0.525 55.252 56.100 -0.537 0.000 0.842 149 R CB -0.093 30.017 30.300 -0.317 0.000 1.119 149 R HN 0.455 nan 8.270 nan 0.000 0.456 150 L N 5.959 126.758 121.223 -0.707 0.000 2.330 150 L HA 0.616 4.950 4.340 -0.009 0.000 0.271 150 L C -0.727 175.939 176.870 -0.339 0.000 1.013 150 L CA -0.869 53.673 54.840 -0.497 0.000 0.816 150 L CB 1.461 43.163 42.059 -0.595 0.000 1.287 150 L HN 0.592 nan 8.230 nan 0.000 0.435 151 Y N 0.021 120.177 120.300 -0.239 0.000 2.604 151 Y HA 0.754 5.296 4.550 -0.013 0.000 0.331 151 Y C -3.128 172.747 175.900 -0.043 0.000 1.158 151 Y CA -2.410 55.634 58.100 -0.093 0.000 1.056 151 Y CB 1.156 39.593 38.460 -0.038 0.000 1.330 151 Y HN 0.333 nan 8.280 nan 0.000 0.457 152 P HA 0.475 nan 4.420 nan 0.000 0.288 152 P C -1.319 176.000 177.300 0.033 0.000 1.267 152 P CA -0.359 62.699 63.100 -0.069 0.000 0.815 152 P CB 2.324 34.017 31.700 -0.012 0.000 0.989 153 R N 1.883 122.356 120.500 -0.045 0.000 2.633 153 R HA 0.175 4.510 4.340 -0.009 0.000 0.255 153 R C -0.946 175.342 176.300 -0.020 0.000 1.106 153 R CA -0.321 55.797 56.100 0.030 0.000 0.959 153 R CB 0.738 31.117 30.300 0.132 0.000 1.259 153 R HN 0.363 nan 8.270 nan 0.000 0.453 154 D N 2.640 123.042 120.400 0.002 0.000 2.911 154 D HA -0.189 4.446 4.640 -0.009 0.000 0.227 154 D C 0.711 177.004 176.300 -0.010 0.000 1.164 154 D CA 2.242 56.238 54.000 -0.006 0.000 0.782 154 D CB -0.968 39.825 40.800 -0.013 0.000 1.094 154 D HN 1.075 nan 8.370 nan 0.000 0.425 155 G N -2.099 106.695 108.800 -0.010 0.000 2.179 155 G HA2 -0.222 3.733 3.960 -0.009 0.000 0.260 155 G HA3 -0.222 3.733 3.960 -0.009 0.000 0.260 155 G C 0.469 175.369 174.900 -0.000 0.000 0.977 155 G CA 1.229 46.332 45.100 0.006 0.000 0.641 155 G HN 1.254 nan 8.290 nan 0.000 0.533 156 V N -2.884 116.987 119.914 -0.071 0.000 3.181 156 V HA 0.934 5.048 4.120 -0.009 0.000 0.314 156 V C -0.013 175.880 176.094 -0.335 0.000 1.173 156 V CA -1.440 60.774 62.300 -0.143 0.000 1.052 156 V CB 2.026 33.816 31.823 -0.055 0.000 1.123 156 V HN 0.811 nan 8.190 nan 0.000 0.454 157 L N 1.647 122.600 121.223 -0.450 0.000 2.296 157 L HA 0.666 5.001 4.340 -0.009 0.000 0.286 157 L C -0.194 176.529 176.870 -0.245 0.000 1.023 157 L CA -0.051 54.551 54.840 -0.397 0.000 0.812 157 L CB 0.918 42.689 42.059 -0.480 0.000 1.223 157 L HN 0.832 nan 8.230 nan 0.000 0.421 158 K N 3.268 123.370 120.400 -0.497 0.000 2.267 158 K HA 0.887 5.202 4.320 -0.009 0.000 0.246 158 K C -0.685 175.593 176.600 -0.536 0.000 0.954 158 K CA -0.952 54.984 56.287 -0.584 0.000 0.824 158 K CB 2.144 34.214 32.500 -0.718 0.000 1.167 158 K HN 0.796 nan 8.250 nan 0.000 0.431 159 G N 1.345 109.961 108.800 -0.307 0.000 2.719 159 G HA2 0.483 4.437 3.960 -0.009 0.000 0.298 159 G HA3 0.483 4.437 3.960 -0.009 0.000 0.298 159 G C -1.552 173.288 174.900 -0.100 0.000 1.411 159 G CA -0.436 44.577 45.100 -0.146 0.000 0.991 159 G HN 0.418 nan 8.290 nan 0.000 0.509 160 E N -0.023 120.129 120.200 -0.080 0.000 2.266 160 E HA 0.690 5.035 4.350 -0.009 0.000 0.268 160 E C -0.525 175.978 176.600 -0.163 0.000 0.879 160 E CA -0.494 55.844 56.400 -0.103 0.000 0.762 160 E CB 2.698 32.342 29.700 -0.093 0.000 1.199 160 E HN 0.528 nan 8.360 nan 0.000 0.422 161 I N 0.605 121.059 120.570 -0.194 0.000 2.686 161 I HA 0.389 4.554 4.170 -0.009 0.000 0.295 161 I C -0.777 175.174 176.117 -0.276 0.000 1.114 161 I CA -0.906 60.248 61.300 -0.244 0.000 1.038 161 I CB 2.067 39.856 38.000 -0.352 0.000 1.238 161 I HN 0.463 nan 8.210 nan 0.000 0.420 162 H N 4.673 123.682 119.070 -0.101 0.000 2.661 162 H HA 0.409 4.952 4.556 -0.022 0.000 0.290 162 H C -0.753 174.511 175.328 -0.106 0.000 1.082 162 H CA -0.461 55.543 56.048 -0.073 0.000 1.234 162 H CB 0.941 30.676 29.762 -0.045 0.000 1.387 162 H HN 0.367 nan 8.280 nan 0.000 0.476 163 K N 1.714 122.108 120.400 -0.009 0.000 2.211 163 K HA 0.856 5.171 4.320 -0.009 0.000 0.237 163 K C -0.873 175.838 176.600 0.185 0.000 1.002 163 K CA -1.103 55.181 56.287 -0.006 0.000 0.885 163 K CB 2.103 34.419 32.500 -0.306 0.000 1.136 163 K HN 0.500 nan 8.250 nan 0.000 0.448 164 A N 1.600 124.612 122.820 0.320 0.000 2.547 164 A HA 0.504 4.818 4.320 -0.009 0.000 0.297 164 A C -1.500 176.276 177.584 0.321 0.000 1.056 164 A CA -0.725 51.486 52.037 0.290 0.000 0.688 164 A CB 0.885 19.982 19.000 0.162 0.000 1.282 164 A HN 0.577 nan 8.150 nan 0.000 0.400 165 L N 2.294 123.597 121.223 0.132 0.000 2.282 165 L HA 0.387 4.722 4.340 -0.009 0.000 0.288 165 L C 0.210 177.127 176.870 0.078 0.000 1.033 165 L CA -0.520 54.273 54.840 -0.079 0.000 0.807 165 L CB 1.644 43.592 42.059 -0.185 0.000 1.209 165 L HN 0.705 nan 8.230 nan 0.000 0.423 166 K N 4.292 124.697 120.400 0.009 0.000 2.350 166 K HA 0.392 4.706 4.320 -0.009 0.000 0.279 166 K C -0.744 175.800 176.600 -0.094 0.000 1.027 166 K CA -0.218 56.014 56.287 -0.091 0.000 0.969 166 K CB 0.832 33.298 32.500 -0.057 0.000 0.954 166 K HN 0.431 nan 8.250 nan 0.000 0.474 167 L N 3.152 124.298 121.223 -0.129 0.000 2.360 167 L HA 0.226 4.561 4.340 -0.009 0.000 0.271 167 L C 1.469 178.291 176.870 -0.081 0.000 1.057 167 L CA -0.542 54.245 54.840 -0.088 0.000 0.803 167 L CB 1.235 43.255 42.059 -0.066 0.000 1.207 167 L HN 0.612 nan 8.230 nan 0.000 0.445 168 K N 0.342 120.703 120.400 -0.065 0.000 2.026 168 K HA -0.167 4.148 4.320 -0.009 0.000 0.208 168 K C 1.059 177.635 176.600 -0.040 0.000 1.048 168 K CA 1.419 57.678 56.287 -0.047 0.000 0.929 168 K CB 0.046 32.520 32.500 -0.044 0.000 0.713 168 K HN 0.592 nan 8.250 nan 0.000 0.439 169 D N -0.013 120.362 120.400 -0.041 0.000 2.363 169 D HA 0.027 4.661 4.640 -0.009 0.000 0.226 169 D C 0.240 176.520 176.300 -0.032 0.000 1.020 169 D CA 0.598 54.580 54.000 -0.031 0.000 0.892 169 D CB 0.290 41.074 40.800 -0.027 0.000 0.900 169 D HN 0.354 nan 8.370 nan 0.000 0.531 170 G N -1.052 107.717 108.800 -0.051 0.000 2.629 170 G HA2 0.357 4.312 3.960 -0.009 0.000 0.686 170 G HA3 0.357 4.312 3.960 -0.009 0.000 0.686 170 G C 0.196 175.049 174.900 -0.079 0.000 1.232 170 G CA -0.651 44.411 45.100 -0.064 0.000 0.803 170 G HN 0.670 nan 8.290 nan 0.000 0.638 171 G N -0.041 108.681 108.800 -0.130 0.000 2.631 171 G HA2 0.433 4.388 3.960 -0.009 0.000 0.504 171 G HA3 0.433 4.388 3.960 -0.009 0.000 0.504 171 G C -0.594 174.132 174.900 -0.290 0.000 1.306 171 G CA 0.568 45.608 45.100 -0.101 0.000 0.897 171 G HN 2.084 nan 8.290 nan 0.000 0.520 172 H N -1.701 117.419 119.070 0.083 0.000 2.797 172 H HA 0.654 5.204 4.556 -0.010 0.000 0.372 172 H C -1.134 174.312 175.328 0.196 0.000 1.168 172 H CA -0.441 55.676 56.048 0.115 0.000 1.163 172 H CB 1.947 31.763 29.762 0.091 0.000 1.778 172 H HN 0.730 nan 8.280 nan 0.000 0.551 173 Y N 2.556 122.965 120.300 0.181 0.000 2.376 173 Y HA 0.357 4.906 4.550 -0.003 0.000 0.326 173 Y C -1.467 174.551 175.900 0.198 0.000 0.970 173 Y CA -1.131 57.064 58.100 0.160 0.000 1.248 173 Y CB 0.283 38.814 38.460 0.119 0.000 1.117 173 Y HN 0.477 nan 8.280 nan 0.000 0.476 174 L N 6.707 127.908 121.223 -0.037 0.000 2.380 174 L HA 0.580 4.915 4.340 -0.009 0.000 0.273 174 L C -0.609 176.134 176.870 -0.211 0.000 1.138 174 L CA -0.823 53.977 54.840 -0.067 0.000 0.832 174 L CB 0.612 42.673 42.059 0.004 0.000 1.124 174 L HN 0.340 nan 8.230 nan 0.000 0.454 175 V N 1.812 121.673 119.914 -0.087 0.000 2.760 175 V HA 0.343 4.458 4.120 -0.009 0.000 0.309 175 V C -0.445 175.669 176.094 0.033 0.000 1.077 175 V CA -0.744 61.445 62.300 -0.185 0.000 0.910 175 V CB 2.061 33.781 31.823 -0.170 0.000 1.008 175 V HN 0.767 nan 8.190 nan 0.000 0.424 176 E N 2.913 123.105 120.200 -0.013 0.000 2.151 176 E HA 0.556 4.901 4.350 -0.009 0.000 0.275 176 E C -1.849 174.808 176.600 0.096 0.000 0.936 176 E CA -0.531 55.894 56.400 0.042 0.000 0.777 176 E CB 1.170 30.866 29.700 -0.008 0.000 1.108 176 E HN 0.485 nan 8.360 nan 0.000 0.401 177 F N 2.983 122.789 119.950 -0.240 0.000 2.443 177 F HA 0.429 4.948 4.527 -0.014 0.000 0.335 177 F C 0.152 175.827 175.800 -0.208 0.000 1.104 177 F CA -0.766 57.099 58.000 -0.225 0.000 1.013 177 F CB 1.579 40.433 39.000 -0.243 0.000 1.136 177 F HN 0.252 nan 8.300 nan 0.000 0.470 178 K N 2.364 122.738 120.400 -0.042 0.000 2.579 178 K HA 0.562 4.876 4.320 -0.009 0.000 0.250 178 K C -1.118 175.396 176.600 -0.143 0.000 0.952 178 K CA -0.506 55.728 56.287 -0.089 0.000 0.857 178 K CB 2.018 34.463 32.500 -0.091 0.000 1.123 178 K HN 0.537 nan 8.250 nan 0.000 0.433 179 S N 2.294 117.863 115.700 -0.219 0.000 2.568 179 S HA 0.627 5.091 4.470 -0.009 0.000 0.302 179 S C -0.591 173.654 174.600 -0.591 0.000 1.082 179 S CA -0.793 57.161 58.200 -0.410 0.000 1.009 179 S CB 1.127 63.991 63.200 -0.560 0.000 1.069 179 S HN 0.373 nan 8.310 nan 0.000 0.500 180 I N 1.910 122.118 120.570 -0.602 0.000 2.468 180 I HA 0.335 4.500 4.170 -0.009 0.000 0.285 180 I C -1.505 174.334 176.117 -0.462 0.000 1.039 180 I CA -0.370 60.646 61.300 -0.473 0.000 1.074 180 I CB 1.002 38.858 38.000 -0.240 0.000 1.228 180 I HN 0.569 nan 8.210 nan 0.000 0.436 181 Y N 6.337 126.641 120.300 0.007 0.000 2.369 181 Y HA 0.662 5.210 4.550 -0.005 0.000 0.337 181 Y C -0.086 175.895 175.900 0.136 0.000 0.961 181 Y CA -0.740 57.453 58.100 0.156 0.000 1.186 181 Y CB 1.127 39.821 38.460 0.390 0.000 1.139 181 Y HN 0.378 nan 8.280 nan 0.000 0.494 182 M N 3.660 123.212 119.600 -0.079 0.000 2.125 182 M HA 0.610 5.084 4.480 -0.009 0.000 0.321 182 M C -0.298 175.877 176.300 -0.209 0.000 0.983 182 M CA -0.651 54.623 55.300 -0.043 0.000 0.934 182 M CB 1.608 34.128 32.600 -0.134 0.000 1.542 182 M HN 0.684 nan 8.290 nan 0.000 0.424 183 A N 2.745 125.598 122.820 0.055 0.000 2.340 183 A HA 0.307 4.621 4.320 -0.009 0.000 0.268 183 A C 1.057 178.585 177.584 -0.093 0.000 1.100 183 A CA -0.443 51.535 52.037 -0.099 0.000 0.803 183 A CB 0.644 19.441 19.000 -0.338 0.000 1.043 183 A HN 1.017 nan 8.150 nan 0.000 0.488 184 K N 0.412 120.742 120.400 -0.117 0.000 2.057 184 K HA -0.079 4.235 4.320 -0.009 0.000 0.207 184 K C 0.051 176.616 176.600 -0.058 0.000 1.049 184 K CA 1.173 57.408 56.287 -0.085 0.000 0.931 184 K CB -0.031 32.420 32.500 -0.081 0.000 0.714 184 K HN 0.524 nan 8.250 nan 0.000 0.440 185 K N 1.551 121.910 120.400 -0.068 0.000 2.244 185 K HA 0.255 4.569 4.320 -0.009 0.000 0.260 185 K C -2.595 173.985 176.600 -0.034 0.000 0.951 185 K CA -2.380 53.882 56.287 -0.043 0.000 0.826 185 K CB 1.669 34.142 32.500 -0.044 0.000 1.108 185 K HN 0.059 nan 8.250 nan 0.000 0.433 186 P HA -0.028 nan 4.420 nan 0.000 0.263 186 P C 0.271 177.602 177.300 0.051 0.000 1.345 186 P CA -0.106 63.029 63.100 0.057 0.000 1.119 186 P CB -0.188 31.546 31.700 0.057 0.000 1.363 187 V N 0.979 120.915 119.914 0.037 0.000 3.134 187 V HA 0.313 4.427 4.120 -0.009 0.000 0.313 187 V C 0.656 176.833 176.094 0.138 0.000 1.069 187 V CA -1.178 61.131 62.300 0.014 0.000 1.048 187 V CB 0.318 32.065 31.823 -0.126 0.000 1.119 187 V HN 0.346 nan 8.190 nan 0.000 0.461 188 Q N 0.589 120.444 119.800 0.090 0.000 2.269 188 Q HA 0.209 4.543 4.340 -0.009 0.000 0.300 188 Q C -0.957 175.145 176.000 0.171 0.000 1.070 188 Q CA 0.218 56.080 55.803 0.098 0.000 0.957 188 Q CB 0.281 29.043 28.738 0.040 0.000 1.131 188 Q HN 0.684 nan 8.270 nan 0.000 0.377 189 L N 7.237 128.521 121.223 0.102 0.000 2.325 189 L HA 0.530 4.864 4.340 -0.009 0.000 0.279 189 L C -1.804 175.052 176.870 -0.022 0.000 1.054 189 L CA -1.911 52.943 54.840 0.024 0.000 0.804 189 L CB 1.248 43.288 42.059 -0.031 0.000 1.200 189 L HN 0.671 nan 8.230 nan 0.000 0.436 190 P HA 0.292 nan 4.420 nan 0.000 0.284 190 P C -0.313 176.981 177.300 -0.010 0.000 1.292 190 P CA -0.373 62.657 63.100 -0.117 0.000 0.800 190 P CB 1.130 32.626 31.700 -0.340 0.000 1.188 191 G N -1.169 107.652 108.800 0.036 0.000 2.630 191 G HA2 0.182 4.137 3.960 -0.009 0.000 0.223 191 G HA3 0.182 4.137 3.960 -0.009 0.000 0.223 191 G C -1.143 173.927 174.900 0.284 0.000 1.434 191 G CA -0.471 44.726 45.100 0.162 0.000 1.057 191 G HN 0.471 nan 8.290 nan 0.000 0.570 192 Y N 1.395 121.805 120.300 0.184 0.000 2.539 192 Y HA 0.460 5.003 4.550 -0.012 0.000 0.352 192 Y C -0.114 175.922 175.900 0.227 0.000 1.004 192 Y CA -0.333 57.866 58.100 0.166 0.000 1.278 192 Y CB -0.323 38.201 38.460 0.105 0.000 1.136 192 Y HN 0.462 nan 8.280 nan 0.000 0.528 193 Y N 3.000 123.160 120.300 -0.234 0.000 2.715 193 Y HA 0.727 5.273 4.550 -0.006 0.000 0.331 193 Y C -2.168 173.441 175.900 -0.485 0.000 1.197 193 Y CA -1.843 56.153 58.100 -0.173 0.000 1.079 193 Y CB 1.300 39.699 38.460 -0.101 0.000 1.298 193 Y HN 0.276 nan 8.280 nan 0.000 0.477 194 Y N 0.191 120.325 120.300 -0.276 0.000 2.536 194 Y HA 0.683 5.227 4.550 -0.011 0.000 0.347 194 Y C -0.978 174.689 175.900 -0.388 0.000 1.000 194 Y CA -1.352 56.527 58.100 -0.369 0.000 1.051 194 Y CB 2.454 40.818 38.460 -0.159 0.000 1.259 194 Y HN 0.509 nan 8.280 nan 0.000 0.468 195 V N 2.968 122.748 119.914 -0.225 0.000 2.443 195 V HA 0.287 4.402 4.120 -0.009 0.000 0.293 195 V C -0.983 175.027 176.094 -0.141 0.000 1.021 195 V CA -0.958 61.216 62.300 -0.210 0.000 0.848 195 V CB 1.518 33.167 31.823 -0.289 0.000 0.998 195 V HN 0.697 nan 8.190 nan 0.000 0.424 196 D N 2.931 123.263 120.400 -0.112 0.000 2.210 196 D HA 0.655 5.289 4.640 -0.009 0.000 0.249 196 D C -0.249 175.984 176.300 -0.110 0.000 1.078 196 D CA 0.179 54.120 54.000 -0.099 0.000 0.875 196 D CB 1.973 42.727 40.800 -0.076 0.000 1.175 196 D HN 0.529 nan 8.370 nan 0.000 0.440 197 S N 1.315 116.947 115.700 -0.113 0.000 2.564 197 S HA 0.548 5.012 4.470 -0.009 0.000 0.274 197 S C -0.690 173.862 174.600 -0.081 0.000 1.124 197 S CA -0.916 57.215 58.200 -0.116 0.000 0.869 197 S CB 2.719 65.817 63.200 -0.170 0.000 1.105 197 S HN 0.349 nan 8.310 nan 0.000 0.472 198 K N 1.944 122.312 120.400 -0.055 0.000 2.656 198 K HA 0.471 4.785 4.320 -0.009 0.000 0.253 198 K C -2.049 174.568 176.600 0.028 0.000 1.002 198 K CA -0.387 55.907 56.287 0.010 0.000 0.880 198 K CB 1.215 33.745 32.500 0.050 0.000 1.232 198 K HN 0.638 nan 8.250 nan 0.000 0.456 199 L N 3.847 125.117 121.223 0.079 0.000 2.307 199 L HA 0.536 4.870 4.340 -0.009 0.000 0.284 199 L C -1.217 175.804 176.870 0.252 0.000 1.023 199 L CA -0.281 54.644 54.840 0.142 0.000 0.810 199 L CB 1.182 43.322 42.059 0.136 0.000 1.231 199 L HN 0.648 nan 8.230 nan 0.000 0.423 200 D N 5.161 125.725 120.400 0.273 0.000 2.738 200 D HA 0.370 5.005 4.640 -0.009 0.000 0.237 200 D C -0.726 175.750 176.300 0.294 0.000 1.123 200 D CA -0.374 53.796 54.000 0.285 0.000 0.856 200 D CB 2.821 43.779 40.800 0.263 0.000 1.552 200 D HN 0.240 nan 8.370 nan 0.000 0.480 201 I N 2.091 122.827 120.570 0.277 0.000 2.352 201 I HA 0.049 4.214 4.170 -0.009 0.000 0.290 201 I C 1.848 178.080 176.117 0.193 0.000 1.036 201 I CA 0.066 61.519 61.300 0.254 0.000 1.336 201 I CB 0.617 38.776 38.000 0.265 0.000 1.407 201 I HN 0.426 nan 8.210 nan 0.000 0.497 202 T N 0.960 115.604 114.554 0.150 0.000 3.037 202 T HA 0.117 4.461 4.350 -0.009 0.000 0.252 202 T C 0.712 175.429 174.700 0.028 0.000 1.073 202 T CA -0.067 62.086 62.100 0.088 0.000 1.091 202 T CB 0.360 69.271 68.868 0.072 0.000 0.935 202 T HN 0.507 nan 8.240 nan 0.000 0.488 203 S N 0.744 116.452 115.700 0.012 0.000 2.537 203 S HA 0.589 5.053 4.470 -0.009 0.000 0.271 203 S C -1.857 172.672 174.600 -0.119 0.000 1.148 203 S CA -0.796 57.346 58.200 -0.096 0.000 0.868 203 S CB 1.247 64.384 63.200 -0.104 0.000 1.115 203 S HN 0.902 nan 8.310 nan 0.000 0.461 204 H N 0.410 119.296 119.070 -0.307 0.000 3.094 204 H HA 0.601 5.152 4.556 -0.008 0.000 0.335 204 H C -0.853 174.206 175.328 -0.449 0.000 1.254 204 H CA -1.025 54.722 56.048 -0.501 0.000 1.240 204 H CB 0.111 29.337 29.762 -0.893 0.000 1.936 204 H HN 0.599 nan 8.280 nan 0.000 0.536 205 N N 0.581 119.071 118.700 -0.350 0.000 2.405 205 N HA 0.087 4.821 4.740 -0.009 0.000 0.269 205 N C 0.920 176.304 175.510 -0.210 0.000 1.249 205 N CA -0.376 52.513 53.050 -0.269 0.000 0.974 205 N CB 0.642 39.019 38.487 -0.182 0.000 1.204 205 N HN 0.940 nan 8.380 nan 0.000 0.565 206 E N -0.989 119.136 120.200 -0.125 0.000 2.097 206 E HA -0.247 4.098 4.350 -0.009 0.000 0.196 206 E C -0.065 176.552 176.600 0.028 0.000 1.000 206 E CA 1.729 58.106 56.400 -0.039 0.000 0.804 206 E CB -0.111 29.571 29.700 -0.029 0.000 0.740 206 E HN 0.764 nan 8.360 nan 0.000 0.454 207 D N -1.552 118.853 120.400 0.008 0.000 2.358 207 D HA -0.090 4.544 4.640 -0.009 0.000 0.224 207 D C -0.450 175.925 176.300 0.125 0.000 1.123 207 D CA -0.426 53.614 54.000 0.066 0.000 0.833 207 D CB -0.571 40.238 40.800 0.015 0.000 0.946 207 D HN 0.244 nan 8.370 nan 0.000 0.505 208 Y N 0.270 120.505 120.300 -0.108 0.000 3.491 208 Y HA -0.299 4.247 4.550 -0.007 0.000 0.215 208 Y C 1.617 177.365 175.900 -0.253 0.000 1.219 208 Y CA 0.963 58.928 58.100 -0.225 0.000 1.485 208 Y CB -2.576 35.752 38.460 -0.221 0.000 1.450 208 Y HN 0.308 nan 8.280 nan 0.000 0.603 209 T N -3.506 110.991 114.554 -0.096 0.000 3.051 209 T HA 0.307 4.652 4.350 -0.009 0.000 0.255 209 T C 0.532 175.153 174.700 -0.131 0.000 1.085 209 T CA 0.575 62.635 62.100 -0.066 0.000 1.109 209 T CB 0.602 69.457 68.868 -0.022 0.000 0.921 209 T HN 0.306 nan 8.240 nan 0.000 0.488 210 I N 2.007 122.451 120.570 -0.212 0.000 2.439 210 I HA 0.523 4.688 4.170 -0.009 0.000 0.283 210 I C -1.295 174.624 176.117 -0.331 0.000 1.023 210 I CA -1.094 60.075 61.300 -0.218 0.000 1.100 210 I CB 2.336 40.244 38.000 -0.152 0.000 1.238 210 I HN -0.085 nan 8.210 nan 0.000 0.445 211 V N 5.289 124.958 119.914 -0.408 0.000 2.789 211 V HA 0.476 4.590 4.120 -0.009 0.000 0.311 211 V C -0.454 175.502 176.094 -0.229 0.000 1.073 211 V CA -0.729 61.297 62.300 -0.456 0.000 0.921 211 V CB 2.463 33.662 31.823 -1.040 0.000 1.009 211 V HN 0.628 nan 8.190 nan 0.000 0.426 212 E N 2.485 122.614 120.200 -0.119 0.000 2.238 212 E HA 0.663 5.008 4.350 -0.009 0.000 0.267 212 E C -1.275 175.377 176.600 0.087 0.000 0.887 212 E CA -0.717 55.675 56.400 -0.013 0.000 0.769 212 E CB 2.722 32.411 29.700 -0.019 0.000 1.187 212 E HN 0.657 nan 8.360 nan 0.000 0.416 213 Q N 1.246 121.142 119.800 0.159 0.000 2.451 213 Q HA 0.489 4.823 4.340 -0.009 0.000 0.281 213 Q C -1.650 174.517 176.000 0.278 0.000 1.099 213 Q CA -1.012 54.941 55.803 0.250 0.000 0.806 213 Q CB 2.658 31.593 28.738 0.329 0.000 1.419 213 Q HN 0.515 nan 8.270 nan 0.000 0.427 214 Y N 0.294 120.684 120.300 0.150 0.000 2.457 214 Y HA 0.448 4.993 4.550 -0.008 0.000 0.343 214 Y C -1.483 174.496 175.900 0.133 0.000 0.994 214 Y CA -0.501 57.673 58.100 0.124 0.000 1.031 214 Y CB 1.860 40.374 38.460 0.091 0.000 1.246 214 Y HN 0.641 nan 8.280 nan 0.000 0.449 215 E N 5.696 125.550 120.200 -0.578 0.000 2.292 215 E HA 0.463 4.808 4.350 -0.009 0.000 0.272 215 E C -1.648 174.597 176.600 -0.591 0.000 0.881 215 E CA -1.127 55.018 56.400 -0.425 0.000 0.754 215 E CB 1.702 31.310 29.700 -0.153 0.000 1.201 215 E HN 0.854 nan 8.360 nan 0.000 0.425 216 R N 1.166 121.457 120.500 -0.348 0.000 2.480 216 R HA 0.566 4.900 4.340 -0.009 0.000 0.306 216 R C -1.035 175.209 176.300 -0.092 0.000 0.958 216 R CA -0.787 55.210 56.100 -0.171 0.000 0.861 216 R CB 2.019 32.293 30.300 -0.044 0.000 1.171 216 R HN 0.304 nan 8.270 nan 0.000 0.445 217 T N 1.512 116.026 114.554 -0.067 0.000 2.928 217 T HA 0.333 4.677 4.350 -0.009 0.000 0.296 217 T C -1.364 173.285 174.700 -0.083 0.000 1.000 217 T CA -0.579 61.468 62.100 -0.089 0.000 0.989 217 T CB 1.419 70.214 68.868 -0.122 0.000 1.005 217 T HN 0.770 nan 8.240 nan 0.000 0.442 218 E N 2.303 122.440 120.200 -0.105 0.000 2.275 218 E HA 0.545 4.889 4.350 -0.009 0.000 0.270 218 E C -0.258 176.232 176.600 -0.183 0.000 0.882 218 E CA -1.143 55.182 56.400 -0.125 0.000 0.758 218 E CB 1.973 31.638 29.700 -0.058 0.000 1.195 218 E HN 0.774 nan 8.360 nan 0.000 0.419 219 G N 2.384 110.984 108.800 -0.333 0.000 2.377 219 G HA2 0.607 4.561 3.960 -0.009 0.000 0.299 219 G HA3 0.607 4.561 3.960 -0.009 0.000 0.299 219 G C -0.362 174.484 174.900 -0.091 0.000 1.150 219 G CA -0.326 44.599 45.100 -0.292 0.000 0.847 219 G HN 0.548 nan 8.290 nan 0.000 0.501 220 R N 0.287 120.839 120.500 0.086 0.000 2.733 220 R HA 0.433 4.767 4.340 -0.009 0.000 0.272 220 R C -1.146 175.268 176.300 0.190 0.000 1.029 220 R CA -1.054 55.100 56.100 0.089 0.000 0.888 220 R CB 1.018 31.356 30.300 0.063 0.000 1.251 220 R HN 0.472 nan 8.270 nan 0.000 0.464 221 H N 0.090 119.301 119.070 0.236 0.000 2.509 221 H HA 0.174 4.725 4.556 -0.010 0.000 0.359 221 H C -0.303 175.194 175.328 0.283 0.000 1.253 221 H CA -0.237 55.993 56.048 0.303 0.000 1.373 221 H CB 0.794 30.689 29.762 0.222 0.000 1.555 221 H HN 0.434 nan 8.280 nan 0.000 0.586 222 H N 1.364 120.682 119.070 0.413 0.000 2.815 222 H HA -0.075 4.475 4.556 -0.010 0.000 0.350 222 H C 0.789 176.155 175.328 0.062 0.000 1.080 222 H CA -0.234 55.893 56.048 0.131 0.000 1.433 222 H CB 0.957 30.831 29.762 0.186 0.000 1.432 222 H HN 0.360 nan 8.280 nan 0.000 0.592 223 L N 4.240 125.238 121.223 -0.374 0.000 2.127 223 L HA -0.222 4.112 4.340 -0.009 0.000 0.211 223 L C 1.859 178.881 176.870 0.254 0.000 1.089 223 L CA 1.280 56.040 54.840 -0.132 0.000 0.757 223 L CB -0.503 41.356 42.059 -0.334 0.000 0.899 223 L HN 0.564 nan 8.230 nan 0.000 0.434 224 F N -1.465 118.671 119.950 0.309 0.000 2.797 224 F HA 0.196 4.719 4.527 -0.008 0.000 0.302 224 F C 1.098 176.992 175.800 0.156 0.000 1.130 224 F CA -0.438 57.699 58.000 0.228 0.000 1.387 224 F CB -0.812 38.330 39.000 0.236 0.000 1.107 224 F HN -0.087 nan 8.300 nan 0.000 0.577 225 L N 0.000 121.433 121.223 0.350 0.000 2.949 225 L HA 0.000 4.334 4.340 -0.009 0.000 0.249 225 L CA 0.000 54.948 54.840 0.181 0.000 0.813 225 L CB 0.000 42.163 42.059 0.173 0.000 0.961 225 L HN 0.000 nan 8.230 nan 0.000 0.502