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 3o11_1_L DATA FIRST_RESID 2 DATA SEQUENCE IVLTQSPAIM SASPGEKVTM TcSASSSVSY MHWYQQKSGT SPKRWIYDSS DATA SEQUENCE RLASGVPSRF SGGGSGTSYS LTISNMEAED AATYFcQNWR SSPTFGAGTK DATA SEQUENCE LELKRTVAAP SVFIFPPSDE QLKSGTASVV cLLNNFYPRE AKVQWKVDNA DATA SEQUENCE LQSGNSQESV TEQDSKDSTY SLSSTLTLSK ADYEKHKVYA cEVTHQGLSS DATA SEQUENCE PVTKSFNRGE C 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.114 176.117 -0.004 0.000 1.063 2 I CA 0.000 61.302 61.300 0.003 0.000 1.566 2 I CB 0.000 37.997 38.000 -0.006 0.000 1.214 3 V N 6.307 126.221 119.914 -0.001 0.000 2.370 3 V HA 0.450 4.569 4.120 -0.001 0.000 0.283 3 V C 0.158 176.248 176.094 -0.006 0.000 1.023 3 V CA -0.547 61.753 62.300 0.001 0.000 0.857 3 V CB 1.783 33.613 31.823 0.012 0.000 0.985 3 V HN 0.429 nan 8.190 nan 0.000 0.443 4 L N 4.172 125.385 121.223 -0.017 0.000 2.290 4 L HA 0.437 4.776 4.340 -0.001 0.000 0.284 4 L C 0.376 177.253 176.870 0.011 0.000 1.078 4 L CA 0.218 55.044 54.840 -0.023 0.000 0.815 4 L CB 1.225 43.242 42.059 -0.070 0.000 1.162 4 L HN 0.590 nan 8.230 nan 0.000 0.435 5 T N 3.562 118.129 114.554 0.022 0.000 2.786 5 T HA 0.312 4.661 4.350 -0.001 0.000 0.283 5 T C -0.409 174.326 174.700 0.059 0.000 0.992 5 T CA -0.532 61.593 62.100 0.041 0.000 0.954 5 T CB 1.135 70.025 68.868 0.037 0.000 0.934 5 T HN 0.476 nan 8.240 nan 0.000 0.440 6 Q N 2.069 121.913 119.800 0.074 0.000 2.256 6 Q HA 0.660 4.999 4.340 -0.001 0.000 0.257 6 Q C -0.526 175.527 176.000 0.089 0.000 0.936 6 Q CA -0.788 55.077 55.803 0.103 0.000 0.903 6 Q CB 1.939 30.750 28.738 0.121 0.000 1.263 6 Q HN 0.737 nan 8.270 nan 0.000 0.440 7 S N 1.188 116.947 115.700 0.098 0.000 2.548 7 S HA 0.717 5.186 4.470 -0.001 0.000 0.276 7 S C -2.949 171.690 174.600 0.066 0.000 1.129 7 S CA -1.573 56.669 58.200 0.070 0.000 0.931 7 S CB 2.144 65.378 63.200 0.056 0.000 1.068 7 S HN 0.272 nan 8.310 nan 0.000 0.480 8 P HA 0.480 nan 4.420 nan 0.000 0.294 8 P C 0.789 178.112 177.300 0.038 0.000 1.294 8 P CA -0.691 62.431 63.100 0.037 0.000 0.827 8 P CB 1.341 33.055 31.700 0.024 0.000 0.992 9 A N 4.001 126.844 122.820 0.038 0.000 2.009 9 A HA -0.125 4.195 4.320 -0.001 0.000 0.222 9 A C 0.856 178.457 177.584 0.027 0.000 1.175 9 A CA 1.580 53.638 52.037 0.035 0.000 0.651 9 A CB -1.024 17.997 19.000 0.036 0.000 0.815 9 A HN 0.605 nan 8.150 nan 0.000 0.459 10 I N -1.149 119.438 120.570 0.028 0.000 2.571 10 I HA 0.508 4.678 4.170 -0.001 0.000 0.289 10 I C -0.660 175.476 176.117 0.031 0.000 1.115 10 I CA -0.417 60.901 61.300 0.030 0.000 1.045 10 I CB 2.042 40.059 38.000 0.029 0.000 1.238 10 I HN 0.417 nan 8.210 nan 0.000 0.424 11 M N 3.555 123.176 119.600 0.036 0.000 2.644 11 M HA 0.752 5.232 4.480 -0.001 0.000 0.273 11 M C -0.934 175.392 176.300 0.044 0.000 1.253 11 M CA -0.666 54.653 55.300 0.032 0.000 0.852 11 M CB 2.314 34.922 32.600 0.014 0.000 1.708 11 M HN 0.325 nan 8.290 nan 0.000 0.471 12 S N 0.513 116.239 115.700 0.043 0.000 2.541 12 S HA 0.982 5.451 4.470 -0.001 0.000 0.280 12 S C -1.695 172.926 174.600 0.035 0.000 1.112 12 S CA -0.047 58.191 58.200 0.063 0.000 0.925 12 S CB 1.909 65.165 63.200 0.094 0.000 1.067 12 S HN 1.410 nan 8.310 nan 0.000 0.479 13 A N 2.546 125.382 122.820 0.026 0.000 2.486 13 A HA 0.792 5.111 4.320 -0.001 0.000 0.300 13 A C -0.095 177.482 177.584 -0.011 0.000 1.048 13 A CA -0.640 51.395 52.037 -0.003 0.000 0.696 13 A CB 1.456 20.437 19.000 -0.032 0.000 1.278 13 A HN 1.347 nan 8.150 nan 0.000 0.405 14 S N 1.648 117.336 115.700 -0.020 0.000 2.645 14 S HA 0.671 5.140 4.470 -0.001 0.000 0.266 14 S C -2.610 171.963 174.600 -0.046 0.000 1.258 14 S CA -1.167 57.011 58.200 -0.037 0.000 0.990 14 S CB 0.043 63.224 63.200 -0.031 0.000 0.967 14 S HN 0.484 nan 8.310 nan 0.000 0.556 15 P HA 0.251 nan 4.420 nan 0.000 0.269 15 P C 1.220 178.492 177.300 -0.046 0.000 1.217 15 P CA 1.007 64.078 63.100 -0.049 0.000 0.783 15 P CB -0.093 31.578 31.700 -0.047 0.000 0.898 16 G N -0.099 108.672 108.800 -0.049 0.000 2.302 16 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.263 16 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.263 16 G C 0.304 175.170 174.900 -0.057 0.000 0.995 16 G CA 0.413 45.483 45.100 -0.049 0.000 0.622 16 G HN 0.621 nan 8.290 nan 0.000 0.538 17 E N 0.815 120.979 120.200 -0.059 0.000 2.360 17 E HA 0.419 4.768 4.350 -0.001 0.000 0.269 17 E C 0.545 177.095 176.600 -0.084 0.000 1.022 17 E CA -0.368 55.995 56.400 -0.061 0.000 0.887 17 E CB 0.349 30.018 29.700 -0.052 0.000 0.990 17 E HN 0.282 nan 8.360 nan 0.000 0.426 18 K N 3.236 123.588 120.400 -0.080 0.000 2.312 18 K HA 0.211 4.530 4.320 -0.001 0.000 0.287 18 K C -1.272 175.267 176.600 -0.102 0.000 1.062 18 K CA -0.418 55.810 56.287 -0.098 0.000 0.934 18 K CB 0.592 33.044 32.500 -0.080 0.000 1.027 18 K HN 0.258 nan 8.250 nan 0.000 0.478 19 V N 2.788 122.620 119.914 -0.136 0.000 2.680 19 V HA 0.418 4.537 4.120 -0.001 0.000 0.309 19 V C -0.588 175.414 176.094 -0.153 0.000 1.052 19 V CA -0.882 61.338 62.300 -0.134 0.000 0.908 19 V CB 2.078 33.810 31.823 -0.150 0.000 1.001 19 V HN 0.826 nan 8.190 nan 0.000 0.431 20 T N 4.679 119.159 114.554 -0.123 0.000 3.089 20 T HA 0.442 4.791 4.350 -0.001 0.000 0.340 20 T C -0.222 174.418 174.700 -0.099 0.000 1.008 20 T CA -0.535 61.491 62.100 -0.123 0.000 1.096 20 T CB 0.780 69.596 68.868 -0.086 0.000 1.024 20 T HN 0.709 nan 8.240 nan 0.000 0.477 21 M N 0.864 120.380 119.600 -0.141 0.000 2.114 21 M HA 0.757 5.236 4.480 -0.001 0.000 0.280 21 M C -0.613 175.699 176.300 0.019 0.000 1.209 21 M CA -0.158 55.104 55.300 -0.063 0.000 1.044 21 M CB 0.464 33.019 32.600 -0.076 0.000 1.404 21 M HN 0.239 nan 8.290 nan 0.000 0.499 22 T N 0.266 114.911 114.554 0.152 0.000 3.105 22 T HA 0.360 4.709 4.350 -0.001 0.000 0.321 22 T C -1.764 173.119 174.700 0.306 0.000 1.135 22 T CA -0.634 61.597 62.100 0.219 0.000 1.053 22 T CB 1.489 70.426 68.868 0.114 0.000 1.133 22 T HN 0.849 nan 8.240 nan 0.000 0.463 23 c N 4.348 123.172 118.600 0.374 0.000 2.319 23 c HA 0.847 5.416 4.570 -0.001 0.000 0.323 23 c C 0.197 174.372 174.090 0.142 0.000 1.277 23 c CA -0.381 56.068 56.329 0.199 0.000 1.517 23 c CB -0.807 41.700 42.510 -0.005 0.000 2.206 23 c HN 0.958 nan 8.230 nan 0.000 0.486 24 S N 5.253 121.004 115.700 0.084 0.000 2.478 24 S HA 0.815 5.285 4.470 -0.001 0.000 0.312 24 S C -0.374 174.247 174.600 0.035 0.000 1.094 24 S CA -0.348 57.892 58.200 0.065 0.000 1.081 24 S CB 1.556 64.787 63.200 0.052 0.000 1.007 24 S HN 1.413 nan 8.310 nan 0.000 0.475 25 A N 2.536 125.377 122.820 0.035 0.000 2.304 25 A HA 0.622 4.941 4.320 -0.001 0.000 0.301 25 A C 1.171 178.763 177.584 0.014 0.000 1.132 25 A CA -0.301 51.743 52.037 0.011 0.000 0.819 25 A CB 0.548 19.552 19.000 0.006 0.000 1.094 25 A HN 1.584 nan 8.150 nan 0.000 0.492 26 S N 0.871 116.576 115.700 0.008 0.000 2.555 26 S HA 0.083 4.553 4.470 -0.001 0.000 0.230 26 S C 0.921 175.528 174.600 0.011 0.000 0.978 26 S CA 1.038 59.245 58.200 0.011 0.000 0.934 26 S CB -0.265 62.942 63.200 0.011 0.000 0.766 26 S HN 0.869 nan 8.310 nan 0.000 0.533 27 S N -0.075 115.632 115.700 0.011 0.000 3.331 27 S HA 0.656 5.126 4.470 -0.001 0.000 0.316 27 S C -0.686 173.927 174.600 0.020 0.000 1.104 27 S CA -0.298 57.911 58.200 0.014 0.000 0.977 27 S CB 1.163 64.371 63.200 0.014 0.000 1.370 27 S HN 0.363 nan 8.310 nan 0.000 0.731 28 S N 0.598 116.313 115.700 0.025 0.000 2.578 28 S HA 0.732 5.202 4.470 -0.001 0.000 0.283 28 S C -0.925 173.701 174.600 0.044 0.000 1.195 28 S CA -0.189 58.035 58.200 0.039 0.000 1.050 28 S CB 0.601 63.824 63.200 0.039 0.000 1.012 28 S HN 1.268 nan 8.310 nan 0.000 0.511 29 V N 1.974 121.934 119.914 0.077 0.000 2.932 29 V HA 0.648 4.767 4.120 -0.001 0.000 0.307 29 V C 0.476 176.645 176.094 0.125 0.000 1.147 29 V CA -0.142 62.175 62.300 0.029 0.000 0.951 29 V CB 1.139 32.889 31.823 -0.121 0.000 1.031 29 V HN 0.950 nan 8.190 nan 0.000 0.426 30 S N 1.902 117.665 115.700 0.106 0.000 2.524 30 S HA 0.293 4.762 4.470 -0.001 0.000 0.216 30 S C 0.302 175.038 174.600 0.226 0.000 0.987 30 S CA 0.728 59.063 58.200 0.225 0.000 0.909 30 S CB -0.479 62.858 63.200 0.228 0.000 0.781 30 S HN 1.703 nan 8.310 nan 0.000 0.521 31 Y N -1.643 118.524 120.300 -0.221 0.000 2.609 31 Y HA 0.825 5.375 4.550 -0.001 0.000 0.336 31 Y C -1.140 174.251 175.900 -0.848 0.000 1.129 31 Y CA -1.793 56.022 58.100 -0.475 0.000 1.040 31 Y CB 1.153 39.427 38.460 -0.310 0.000 1.310 31 Y HN 0.028 nan 8.280 nan 0.000 0.460 32 M N 3.340 122.413 119.600 -0.878 0.000 2.271 32 M HA 0.428 4.907 4.480 -0.001 0.000 0.285 32 M C -2.023 173.949 176.300 -0.547 0.000 1.059 32 M CA -0.526 54.258 55.300 -0.860 0.000 0.940 32 M CB 1.446 33.536 32.600 -0.851 0.000 1.636 32 M HN 0.832 nan 8.290 nan 0.000 0.460 33 H N 2.346 121.214 119.070 -0.337 0.000 2.479 33 H HA 0.526 5.082 4.556 -0.001 0.000 0.335 33 H C -1.438 173.564 175.328 -0.542 0.000 1.142 33 H CA -0.014 55.873 56.048 -0.268 0.000 1.234 33 H CB 0.946 30.569 29.762 -0.232 0.000 1.503 33 H HN 0.733 nan 8.280 nan 0.000 0.510 34 W N 1.655 122.856 121.300 -0.164 0.000 2.883 34 W HA 0.383 5.042 4.660 -0.001 0.000 0.335 34 W C -1.142 175.267 176.519 -0.182 0.000 1.083 34 W CA -0.604 56.718 57.345 -0.038 0.000 1.233 34 W CB 1.073 30.634 29.460 0.169 0.000 1.412 34 W HN 0.408 nan 8.180 nan 0.000 0.490 35 Y N 1.244 121.898 120.300 0.591 0.000 2.425 35 Y HA 0.361 4.910 4.550 -0.001 0.000 0.344 35 Y C 0.036 176.104 175.900 0.280 0.000 0.969 35 Y CA -1.375 56.992 58.100 0.446 0.000 1.052 35 Y CB 1.975 40.665 38.460 0.383 0.000 1.215 35 Y HN 0.293 nan 8.280 nan 0.000 0.451 36 Q N 3.435 123.303 119.800 0.113 0.000 2.271 36 Q HA 0.360 4.700 4.340 -0.001 0.000 0.258 36 Q C -1.379 174.468 176.000 -0.254 0.000 0.936 36 Q CA -0.679 54.810 55.803 -0.524 0.000 0.909 36 Q CB 1.727 29.694 28.738 -1.285 0.000 1.253 36 Q HN 0.854 nan 8.270 nan 0.000 0.440 37 Q N 3.360 123.006 119.800 -0.257 0.000 2.347 37 Q HA 0.412 4.751 4.340 -0.001 0.000 0.271 37 Q C -1.605 174.306 176.000 -0.148 0.000 1.064 37 Q CA -0.630 55.119 55.803 -0.090 0.000 0.800 37 Q CB 1.763 30.579 28.738 0.130 0.000 1.304 37 Q HN 0.517 nan 8.270 nan 0.000 0.438 38 K N 1.566 121.903 120.400 -0.105 0.000 2.259 38 K HA 0.305 4.624 4.320 -0.001 0.000 0.252 38 K C -0.591 175.989 176.600 -0.033 0.000 0.936 38 K CA -0.742 55.498 56.287 -0.078 0.000 0.810 38 K CB 2.010 34.460 32.500 -0.084 0.000 1.143 38 K HN 0.568 nan 8.250 nan 0.000 0.427 39 S N 0.821 116.512 115.700 -0.014 0.000 2.784 39 S HA 0.042 4.512 4.470 -0.001 0.000 0.322 39 S C 1.204 175.801 174.600 -0.006 0.000 1.234 39 S CA 1.664 59.864 58.200 0.000 0.000 1.064 39 S CB -0.636 62.570 63.200 0.011 0.000 0.787 39 S HN 0.894 nan 8.310 nan 0.000 0.506 40 G N 3.105 111.900 108.800 -0.008 0.000 2.159 40 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.256 40 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.256 40 G C 0.174 175.063 174.900 -0.018 0.000 0.977 40 G CA 0.581 45.673 45.100 -0.013 0.000 0.652 40 G HN 1.505 nan 8.290 nan 0.000 0.531 41 T N -1.788 112.754 114.554 -0.019 0.000 2.907 41 T HA 0.710 5.060 4.350 -0.001 0.000 0.292 41 T C 0.336 175.021 174.700 -0.025 0.000 1.043 41 T CA 0.340 62.429 62.100 -0.019 0.000 1.003 41 T CB 1.822 70.683 68.868 -0.012 0.000 1.084 41 T HN 0.846 nan 8.240 nan 0.000 0.483 42 S N 3.447 119.133 115.700 -0.023 0.000 2.593 42 S HA 0.163 4.632 4.470 -0.001 0.000 0.300 42 S C -2.265 172.327 174.600 -0.013 0.000 1.267 42 S CA -0.595 57.588 58.200 -0.029 0.000 1.065 42 S CB -0.749 62.442 63.200 -0.014 0.000 0.807 42 S HN 0.680 nan 8.310 nan 0.000 0.499 43 P HA 0.166 nan 4.420 nan 0.000 0.267 43 P C -0.494 176.869 177.300 0.105 0.000 1.209 43 P CA -0.096 63.019 63.100 0.025 0.000 0.763 43 P CB 0.288 31.968 31.700 -0.033 0.000 0.816 44 K N 2.961 123.453 120.400 0.153 0.000 2.276 44 K HA 0.200 4.519 4.320 -0.001 0.000 0.283 44 K C 0.745 177.605 176.600 0.434 0.000 1.044 44 K CA -0.679 55.762 56.287 0.257 0.000 0.944 44 K CB 0.787 33.460 32.500 0.289 0.000 1.012 44 K HN 0.363 nan 8.250 nan 0.000 0.472 45 R N 3.433 124.210 120.500 0.462 0.000 2.442 45 R HA -0.022 4.317 4.340 -0.001 0.000 0.291 45 R C -0.321 176.243 176.300 0.440 0.000 1.069 45 R CA 0.414 56.838 56.100 0.540 0.000 1.022 45 R CB 0.327 30.896 30.300 0.449 0.000 0.976 45 R HN 0.920 nan 8.270 nan 0.000 0.443 46 W N 4.487 125.856 121.300 0.116 0.000 3.875 46 W HA 0.297 4.956 4.660 -0.001 0.000 0.221 46 W C -0.294 176.282 176.519 0.095 0.000 0.947 46 W CA 0.045 57.435 57.345 0.075 0.000 2.039 46 W CB 0.727 30.238 29.460 0.085 0.000 0.954 46 W HN 0.387 nan 8.180 nan 0.000 0.792 47 I N 1.585 122.346 120.570 0.319 0.000 2.534 47 I HA 0.196 4.365 4.170 -0.001 0.000 0.288 47 I C -1.209 175.101 176.117 0.322 0.000 1.077 47 I CA -1.045 60.386 61.300 0.219 0.000 1.051 47 I CB 2.030 40.147 38.000 0.196 0.000 1.234 47 I HN -0.111 nan 8.210 nan 0.000 0.425 48 Y N 3.435 123.847 120.300 0.188 0.000 2.570 48 Y HA 0.553 5.102 4.550 -0.001 0.000 0.345 48 Y C -0.214 175.834 175.900 0.248 0.000 1.014 48 Y CA -1.555 56.753 58.100 0.347 0.000 1.063 48 Y CB 0.889 39.491 38.460 0.236 0.000 1.272 48 Y HN 0.551 nan 8.280 nan 0.000 0.477 49 D N 2.248 122.833 120.400 0.308 0.000 2.735 49 D HA -0.247 4.392 4.640 -0.001 0.000 0.235 49 D C 0.631 176.934 176.300 0.005 0.000 1.175 49 D CA 1.340 55.388 54.000 0.079 0.000 0.683 49 D CB -1.107 39.761 40.800 0.114 0.000 1.008 49 D HN 0.862 nan 8.370 nan 0.000 0.416 50 S N -1.979 113.719 115.700 -0.003 0.000 1.797 50 S HA -0.398 4.071 4.470 -0.001 0.000 0.222 50 S C 1.523 176.204 174.600 0.134 0.000 0.922 50 S CA 2.649 60.904 58.200 0.092 0.000 1.575 50 S CB -1.179 62.121 63.200 0.167 0.000 2.104 50 S HN 0.869 nan 8.310 nan 0.000 0.544 51 S N 0.768 116.488 115.700 0.032 0.000 2.604 51 S HA 0.292 4.761 4.470 -0.001 0.000 0.235 51 S C 0.150 174.682 174.600 -0.113 0.000 1.043 51 S CA -0.571 57.625 58.200 -0.007 0.000 0.997 51 S CB 0.363 63.571 63.200 0.014 0.000 0.956 51 S HN 0.406 nan 8.310 nan 0.000 0.535 52 R N 2.115 122.454 120.500 -0.269 0.000 2.248 52 R HA 0.389 4.729 4.340 -0.001 0.000 0.328 52 R C -0.722 175.266 176.300 -0.521 0.000 1.067 52 R CA -0.309 55.508 56.100 -0.471 0.000 0.924 52 R CB -0.071 29.750 30.300 -0.798 0.000 1.013 52 R HN 0.388 nan 8.270 nan 0.000 0.454 53 L N 2.835 123.900 121.223 -0.263 0.000 2.456 53 L HA 0.153 4.492 4.340 -0.001 0.000 0.277 53 L C 0.867 177.690 176.870 -0.079 0.000 1.124 53 L CA -0.274 54.455 54.840 -0.186 0.000 0.880 53 L CB 0.612 42.582 42.059 -0.148 0.000 1.192 53 L HN 0.611 nan 8.230 nan 0.000 0.463 54 A N 3.419 126.252 122.820 0.022 0.000 2.511 54 A HA 0.152 4.471 4.320 -0.001 0.000 0.242 54 A C 0.797 178.343 177.584 -0.062 0.000 1.069 54 A CA -0.046 52.087 52.037 0.160 0.000 0.763 54 A CB 0.243 19.331 19.000 0.146 0.000 1.001 54 A HN 0.776 nan 8.150 nan 0.000 0.498 55 S N 2.168 117.867 115.700 -0.002 0.000 3.129 55 S HA 0.245 4.714 4.470 -0.001 0.000 0.371 55 S C 1.519 176.055 174.600 -0.108 0.000 1.196 55 S CA 1.402 59.576 58.200 -0.044 0.000 0.989 55 S CB -0.588 62.604 63.200 -0.014 0.000 0.695 55 S HN 2.665 nan 8.310 nan 0.000 0.499 56 G N 2.581 111.314 108.800 -0.111 0.000 2.217 56 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.246 56 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.246 56 G C 0.183 174.956 174.900 -0.213 0.000 0.990 56 G CA -0.035 44.997 45.100 -0.114 0.000 0.627 56 G HN 1.345 nan 8.290 nan 0.000 0.522 57 V N 3.150 122.821 119.914 -0.405 0.000 2.572 57 V HA 0.398 4.517 4.120 -0.001 0.000 0.291 57 V C -1.066 174.889 176.094 -0.233 0.000 1.039 57 V CA -0.930 60.977 62.300 -0.656 0.000 1.055 57 V CB 0.995 32.163 31.823 -1.093 0.000 0.969 57 V HN 0.225 nan 8.190 nan 0.000 0.482 58 P HA 0.098 nan 4.420 nan 0.000 0.269 58 P C 0.718 178.120 177.300 0.170 0.000 1.209 58 P CA -0.075 63.114 63.100 0.148 0.000 0.776 58 P CB 0.496 32.385 31.700 0.315 0.000 0.876 59 S N 2.302 118.058 115.700 0.094 0.000 2.522 59 S HA -0.123 4.346 4.470 -0.001 0.000 0.227 59 S C 1.507 176.148 174.600 0.069 0.000 0.986 59 S CA 0.113 58.352 58.200 0.064 0.000 0.929 59 S CB -0.634 62.580 63.200 0.023 0.000 0.769 59 S HN 0.559 nan 8.310 nan 0.000 0.529 60 R N 0.099 120.642 120.500 0.071 0.000 2.241 60 R HA 0.060 4.399 4.340 -0.001 0.000 0.224 60 R C -0.213 176.027 176.300 -0.099 0.000 1.101 60 R CA 0.463 56.545 56.100 -0.030 0.000 0.995 60 R CB -0.674 29.582 30.300 -0.074 0.000 0.870 60 R HN 0.386 nan 8.270 nan 0.000 0.463 61 F N 1.920 121.872 119.950 0.003 0.000 2.389 61 F HA 0.219 4.746 4.527 -0.001 0.000 0.337 61 F C 0.404 176.174 175.800 -0.050 0.000 1.112 61 F CA 0.204 58.203 58.000 -0.002 0.000 1.192 61 F CB 1.443 40.482 39.000 0.065 0.000 1.185 61 F HN 0.081 nan 8.300 nan 0.000 0.552 62 S N 0.591 116.356 115.700 0.107 0.000 2.535 62 S HA 0.799 5.268 4.470 -0.001 0.000 0.272 62 S C -0.642 173.944 174.600 -0.022 0.000 1.149 62 S CA -0.980 57.235 58.200 0.025 0.000 0.888 62 S CB 1.392 64.584 63.200 -0.013 0.000 1.110 62 S HN 0.938 nan 8.310 nan 0.000 0.463 63 G N -0.475 108.312 108.800 -0.023 0.000 2.630 63 G HA2 0.949 4.908 3.960 -0.001 0.000 0.296 63 G HA3 0.949 4.908 3.960 -0.001 0.000 0.296 63 G C -0.197 174.733 174.900 0.051 0.000 1.285 63 G CA -0.535 44.545 45.100 -0.033 0.000 0.958 63 G HN 1.407 nan 8.290 nan 0.000 0.479 64 G N -2.182 106.701 108.800 0.138 0.000 2.341 64 G HA2 0.823 4.782 3.960 -0.001 0.000 0.299 64 G HA3 0.823 4.782 3.960 -0.001 0.000 0.299 64 G C -0.163 174.879 174.900 0.238 0.000 1.274 64 G CA 0.714 45.912 45.100 0.163 0.000 0.853 64 G HN 2.392 nan 8.290 nan 0.000 0.493 65 G N -1.734 107.093 108.800 0.045 0.000 2.343 65 G HA2 0.599 4.558 3.960 -0.001 0.000 0.562 65 G HA3 0.599 4.558 3.960 -0.001 0.000 0.562 65 G C -0.329 174.186 174.900 -0.642 0.000 1.269 65 G CA 0.665 45.580 45.100 -0.309 0.000 1.011 65 G HN 2.783 nan 8.290 nan 0.000 0.498 66 S N -1.978 113.019 115.700 -1.172 0.000 2.606 66 S HA 0.714 5.184 4.470 -0.001 0.000 0.290 66 S C 1.168 175.448 174.600 -0.533 0.000 1.103 66 S CA 0.724 58.505 58.200 -0.698 0.000 0.870 66 S CB 1.169 64.226 63.200 -0.239 0.000 1.077 66 S HN 3.019 nan 8.310 nan 0.000 0.448 67 G N 2.134 110.843 108.800 -0.152 0.000 5.218 67 G HA2 -0.420 3.539 3.960 -0.001 0.000 0.342 67 G HA3 -0.420 3.539 3.960 -0.001 0.000 0.342 67 G C 1.026 175.941 174.900 0.025 0.000 1.391 67 G CA 1.796 46.894 45.100 -0.004 0.000 1.096 67 G HN 1.878 nan 8.290 nan 0.000 0.831 68 T N -0.730 113.791 114.554 -0.054 0.000 2.975 68 T HA 0.531 4.881 4.350 -0.001 0.000 0.257 68 T C 0.372 175.066 174.700 -0.009 0.000 1.003 68 T CA 1.647 63.742 62.100 -0.008 0.000 0.932 68 T CB -0.104 68.757 68.868 -0.012 0.000 1.087 68 T HN 1.208 nan 8.240 nan 0.000 0.512 69 S N 0.477 116.115 115.700 -0.103 0.000 2.668 69 S HA 0.676 5.145 4.470 -0.001 0.000 0.277 69 S C -1.934 172.542 174.600 -0.208 0.000 1.170 69 S CA -0.568 57.596 58.200 -0.061 0.000 0.994 69 S CB 0.581 63.756 63.200 -0.041 0.000 1.051 69 S HN 0.290 nan 8.310 nan 0.000 0.484 70 Y N 1.875 122.228 120.300 0.088 0.000 2.562 70 Y HA 0.733 5.283 4.550 -0.001 0.000 0.343 70 Y C 0.589 176.655 175.900 0.278 0.000 1.025 70 Y CA -0.425 57.772 58.100 0.162 0.000 1.082 70 Y CB 2.341 40.903 38.460 0.171 0.000 1.264 70 Y HN 0.768 nan 8.280 nan 0.000 0.478 71 S N 1.444 117.392 115.700 0.412 0.000 2.618 71 S HA 0.794 5.264 4.470 -0.001 0.000 0.277 71 S C -1.919 172.587 174.600 -0.158 0.000 1.138 71 S CA -0.856 57.461 58.200 0.194 0.000 0.844 71 S CB 1.882 65.114 63.200 0.053 0.000 1.127 71 S HN 0.684 nan 8.310 nan 0.000 0.474 72 L N 1.017 121.920 121.223 -0.533 0.000 2.362 72 L HA 0.833 5.172 4.340 -0.001 0.000 0.271 72 L C -1.141 175.508 176.870 -0.370 0.000 1.002 72 L CA 0.053 54.478 54.840 -0.692 0.000 0.818 72 L CB 2.319 43.634 42.059 -1.239 0.000 1.298 72 L HN 1.001 nan 8.230 nan 0.000 0.420 73 T N 5.075 119.475 114.554 -0.257 0.000 2.971 73 T HA 0.560 4.909 4.350 -0.001 0.000 0.304 73 T C -0.789 173.751 174.700 -0.266 0.000 1.038 73 T CA -0.261 61.709 62.100 -0.217 0.000 1.007 73 T CB 1.327 70.106 68.868 -0.147 0.000 1.055 73 T HN 0.331 nan 8.240 nan 0.000 0.451 74 I N 2.541 122.906 120.570 -0.343 0.000 2.382 74 I HA 0.245 4.414 4.170 -0.001 0.000 0.286 74 I C 1.557 177.506 176.117 -0.282 0.000 1.002 74 I CA -0.710 60.307 61.300 -0.471 0.000 1.135 74 I CB 1.962 39.579 38.000 -0.638 0.000 1.288 74 I HN 0.792 nan 8.210 nan 0.000 0.448 75 S N 3.924 119.489 115.700 -0.224 0.000 2.399 75 S HA -0.089 4.381 4.470 -0.001 0.000 0.231 75 S C 0.640 175.164 174.600 -0.127 0.000 1.022 75 S CA 0.812 58.927 58.200 -0.141 0.000 0.983 75 S CB -0.312 62.827 63.200 -0.102 0.000 0.803 75 S HN 0.821 nan 8.310 nan 0.000 0.480 76 N N 0.235 118.844 118.700 -0.151 0.000 2.747 76 N HA 0.236 4.976 4.740 -0.001 0.000 0.262 76 N C -0.912 174.521 175.510 -0.129 0.000 1.261 76 N CA -0.497 52.484 53.050 -0.116 0.000 0.809 76 N CB 0.344 38.785 38.487 -0.076 0.000 1.450 76 N HN 0.238 nan 8.380 nan 0.000 0.560 77 M N 1.026 120.545 119.600 -0.135 0.000 2.199 77 M HA -0.055 4.424 4.480 -0.001 0.000 0.346 77 M C -0.192 176.069 176.300 -0.066 0.000 1.120 77 M CA 1.343 56.573 55.300 -0.115 0.000 0.932 77 M CB 0.155 32.703 32.600 -0.088 0.000 1.724 77 M HN 0.668 nan 8.290 nan 0.000 0.465 78 E N 2.093 122.274 120.200 -0.032 0.000 2.383 78 E HA 0.655 5.004 4.350 -0.001 0.000 0.275 78 E C 0.272 176.884 176.600 0.021 0.000 0.918 78 E CA 0.106 56.507 56.400 0.001 0.000 0.764 78 E CB 1.561 31.279 29.700 0.031 0.000 1.252 78 E HN 0.733 nan 8.360 nan 0.000 0.449 79 A N 2.428 125.252 122.820 0.006 0.000 1.896 79 A HA -0.322 3.998 4.320 -0.001 0.000 0.220 79 A C 1.593 179.193 177.584 0.026 0.000 1.206 79 A CA 2.523 54.558 52.037 -0.002 0.000 0.647 79 A CB -0.943 18.046 19.000 -0.018 0.000 0.828 79 A HN 0.769 nan 8.150 nan 0.000 0.455 80 E N -0.815 119.419 120.200 0.058 0.000 2.515 80 E HA -0.139 4.210 4.350 -0.001 0.000 0.201 80 E C 0.387 177.066 176.600 0.133 0.000 1.071 80 E CA 1.049 57.499 56.400 0.084 0.000 0.880 80 E CB -0.216 29.548 29.700 0.107 0.000 0.828 80 E HN 0.560 nan 8.360 nan 0.000 0.540 81 D N 1.271 121.775 120.400 0.173 0.000 2.348 81 D HA 0.071 4.710 4.640 -0.001 0.000 0.211 81 D C 0.315 176.757 176.300 0.237 0.000 0.998 81 D CA 0.538 54.716 54.000 0.295 0.000 0.873 81 D CB 0.210 41.184 40.800 0.289 0.000 0.925 81 D HN 0.298 nan 8.370 nan 0.000 0.524 82 A N 0.977 123.868 122.820 0.119 0.000 2.496 82 A HA 0.486 4.805 4.320 -0.001 0.000 0.278 82 A C 0.324 177.936 177.584 0.046 0.000 1.137 82 A CA 0.337 52.430 52.037 0.093 0.000 0.805 82 A CB -0.259 18.766 19.000 0.041 0.000 1.077 82 A HN 0.184 nan 8.150 nan 0.000 0.513 83 A N 2.349 125.214 122.820 0.076 0.000 2.540 83 A HA 0.754 5.073 4.320 -0.001 0.000 0.291 83 A C -0.208 177.311 177.584 -0.107 0.000 1.083 83 A CA -0.502 51.459 52.037 -0.126 0.000 0.650 83 A CB 0.373 19.112 19.000 -0.434 0.000 1.292 83 A HN 0.694 nan 8.150 nan 0.000 0.435 84 T N 1.220 115.636 114.554 -0.229 0.000 2.806 84 T HA 0.579 4.928 4.350 -0.001 0.000 0.290 84 T C -1.328 173.115 174.700 -0.428 0.000 0.966 84 T CA 0.616 62.574 62.100 -0.237 0.000 1.060 84 T CB -0.079 68.654 68.868 -0.225 0.000 0.927 84 T HN 0.333 nan 8.240 nan 0.000 0.485 85 Y N 2.105 122.214 120.300 -0.318 0.000 2.331 85 Y HA 0.517 5.066 4.550 -0.001 0.000 0.334 85 Y C -0.479 175.371 175.900 -0.085 0.000 0.960 85 Y CA -1.249 56.800 58.100 -0.085 0.000 1.130 85 Y CB 1.028 39.533 38.460 0.076 0.000 1.164 85 Y HN 0.549 nan 8.280 nan 0.000 0.458 86 F N 2.809 123.028 119.950 0.447 0.000 2.420 86 F HA 0.505 5.031 4.527 -0.001 0.000 0.342 86 F C 0.520 176.465 175.800 0.241 0.000 1.113 86 F CA -1.164 57.050 58.000 0.357 0.000 1.059 86 F CB 0.821 40.029 39.000 0.346 0.000 1.128 86 F HN 0.520 nan 8.300 nan 0.000 0.475 87 c N 2.747 121.331 118.600 -0.027 0.000 2.382 87 c HA 0.791 5.361 4.570 -0.001 0.000 0.363 87 c C -0.504 173.402 174.090 -0.307 0.000 1.213 87 c CA -0.427 55.451 56.329 -0.751 0.000 2.363 87 c CB 1.366 43.087 42.510 -1.316 0.000 2.397 87 c HN 0.859 nan 8.230 nan 0.000 0.573 88 Q N 2.152 121.668 119.800 -0.474 0.000 2.378 88 Q HA 0.404 4.743 4.340 -0.001 0.000 0.262 88 Q C -2.049 173.639 176.000 -0.521 0.000 0.978 88 Q CA 0.026 55.537 55.803 -0.486 0.000 0.918 88 Q CB 2.154 30.600 28.738 -0.488 0.000 1.415 88 Q HN 1.071 nan 8.270 nan 0.000 0.409 89 N N 1.851 120.208 118.700 -0.571 0.000 2.324 89 N HA 0.373 5.112 4.740 -0.001 0.000 0.285 89 N C -0.540 174.769 175.510 -0.335 0.000 1.076 89 N CA -0.299 52.411 53.050 -0.566 0.000 0.864 89 N CB 1.106 39.180 38.487 -0.689 0.000 1.632 89 N HN 0.598 nan 8.380 nan 0.000 0.478 90 W N 1.247 122.578 121.300 0.051 0.000 2.576 90 W HA 0.195 4.854 4.660 -0.001 0.000 0.270 90 W C 1.980 178.525 176.519 0.043 0.000 1.255 90 W CA -0.257 57.141 57.345 0.088 0.000 1.314 90 W CB 0.266 29.843 29.460 0.194 0.000 1.101 90 W HN 0.525 nan 8.180 nan 0.000 0.595 91 R N 0.769 121.414 120.500 0.241 0.000 2.280 91 R HA 0.021 4.360 4.340 -0.001 0.000 0.207 91 R C 0.396 176.732 176.300 0.059 0.000 1.043 91 R CA 0.590 56.772 56.100 0.136 0.000 1.006 91 R CB -0.334 30.027 30.300 0.102 0.000 0.885 91 R HN -0.168 nan 8.270 nan 0.000 0.467 92 S N -0.617 115.085 115.700 0.003 0.000 2.585 92 S HA 0.446 4.915 4.470 -0.001 0.000 0.277 92 S C -0.534 174.065 174.600 -0.002 0.000 1.241 92 S CA -0.542 57.639 58.200 -0.032 0.000 1.041 92 S CB 1.784 64.919 63.200 -0.109 0.000 0.987 92 S HN 0.293 nan 8.310 nan 0.000 0.512 93 S N 1.208 116.912 115.700 0.008 0.000 2.736 93 S HA 0.566 5.036 4.470 -0.001 0.000 0.285 93 S C -3.272 171.341 174.600 0.023 0.000 1.163 93 S CA -1.407 56.808 58.200 0.026 0.000 1.025 93 S CB 0.757 63.985 63.200 0.046 0.000 1.030 93 S HN 0.364 nan 8.310 nan 0.000 0.486 94 P HA 0.193 nan 4.420 nan 0.000 0.269 94 P C 1.261 178.565 177.300 0.007 0.000 1.209 94 P CA -0.279 62.845 63.100 0.039 0.000 0.776 94 P CB 0.584 32.316 31.700 0.054 0.000 0.876 95 T N 1.031 115.579 114.554 -0.010 0.000 2.788 95 T HA -0.080 4.269 4.350 -0.001 0.000 0.268 95 T C 0.459 174.946 174.700 -0.356 0.000 1.044 95 T CA 1.097 63.079 62.100 -0.196 0.000 1.139 95 T CB -0.581 68.109 68.868 -0.296 0.000 0.867 95 T HN 0.182 nan 8.240 nan 0.000 0.454 96 F N 0.633 120.484 119.950 -0.166 0.000 2.440 96 F HA 0.645 5.172 4.527 -0.001 0.000 0.328 96 F C 1.341 177.113 175.800 -0.048 0.000 1.070 96 F CA -0.693 57.229 58.000 -0.131 0.000 1.011 96 F CB 1.064 39.966 39.000 -0.163 0.000 1.226 96 F HN 0.136 nan 8.300 nan 0.000 0.491 97 G N 0.040 108.978 108.800 0.229 0.000 2.599 97 G HA2 0.405 4.364 3.960 -0.001 0.000 0.264 97 G HA3 0.405 4.364 3.960 -0.001 0.000 0.264 97 G C 0.378 175.475 174.900 0.328 0.000 1.200 97 G CA -0.139 45.080 45.100 0.199 0.000 0.896 97 G HN 0.870 nan 8.290 nan 0.000 0.536 98 A N -0.741 122.221 122.820 0.235 0.000 2.238 98 A HA 0.554 4.873 4.320 -0.001 0.000 0.208 98 A C 1.483 179.215 177.584 0.248 0.000 1.177 98 A CA 1.273 53.460 52.037 0.250 0.000 0.804 98 A CB -0.956 18.128 19.000 0.141 0.000 0.823 98 A HN 2.546 nan 8.150 nan 0.000 0.482 99 G N -2.066 106.825 108.800 0.152 0.000 2.781 99 G HA2 0.047 4.007 3.960 -0.001 0.000 0.683 99 G HA3 0.047 4.007 3.960 -0.001 0.000 0.683 99 G C -0.416 174.418 174.900 -0.111 0.000 1.390 99 G CA -0.290 44.656 45.100 -0.257 0.000 0.850 99 G HN 0.724 nan 8.290 nan 0.000 0.557 100 T N 0.971 115.454 114.554 -0.118 0.000 2.881 100 T HA 0.474 4.823 4.350 -0.001 0.000 0.291 100 T C 0.124 174.822 174.700 -0.003 0.000 0.990 100 T CA -0.589 61.509 62.100 -0.004 0.000 0.976 100 T CB 1.489 70.398 68.868 0.070 0.000 0.970 100 T HN 0.679 nan 8.240 nan 0.000 0.438 101 K N 3.891 124.291 120.400 0.001 0.000 2.219 101 K HA 0.349 4.668 4.320 -0.001 0.000 0.280 101 K C -0.500 176.139 176.600 0.065 0.000 1.104 101 K CA -0.626 55.675 56.287 0.023 0.000 0.925 101 K CB 0.135 32.647 32.500 0.021 0.000 1.261 101 K HN 0.368 nan 8.250 nan 0.000 0.445 102 L N 4.176 125.467 121.223 0.113 0.000 2.278 102 L HA 0.246 4.586 4.340 -0.001 0.000 0.287 102 L C -0.729 176.203 176.870 0.104 0.000 1.072 102 L CA 0.345 55.246 54.840 0.102 0.000 0.819 102 L CB 0.907 43.033 42.059 0.111 0.000 1.176 102 L HN 0.561 nan 8.230 nan 0.000 0.435 103 E N 3.724 123.979 120.200 0.092 0.000 2.212 103 E HA 0.462 4.811 4.350 -0.001 0.000 0.270 103 E C -1.349 175.308 176.600 0.095 0.000 0.956 103 E CA -0.809 55.661 56.400 0.116 0.000 0.825 103 E CB 2.236 32.037 29.700 0.168 0.000 1.167 103 E HN 0.591 nan 8.360 nan 0.000 0.400 104 L N 2.924 124.196 121.223 0.082 0.000 2.265 104 L HA 0.323 4.662 4.340 -0.001 0.000 0.289 104 L C -0.581 176.296 176.870 0.011 0.000 1.033 104 L CA -0.455 54.399 54.840 0.024 0.000 0.814 104 L CB 0.506 42.548 42.059 -0.028 0.000 1.203 104 L HN 0.305 nan 8.230 nan 0.000 0.423 105 K N 6.100 126.504 120.400 0.007 0.000 2.174 105 K HA 0.585 4.904 4.320 -0.001 0.000 0.275 105 K C -1.000 175.454 176.600 -0.242 0.000 1.015 105 K CA -0.353 55.911 56.287 -0.039 0.000 0.933 105 K CB 1.187 33.755 32.500 0.114 0.000 1.025 105 K HN 0.938 nan 8.250 nan 0.000 0.463 106 R N -0.596 119.605 120.500 -0.498 0.000 2.741 106 R HA 0.224 4.564 4.340 -0.001 0.000 0.274 106 R C -0.847 175.278 176.300 -0.292 0.000 1.029 106 R CA -0.927 54.945 56.100 -0.381 0.000 0.880 106 R CB -0.281 29.762 30.300 -0.429 0.000 1.264 106 R HN 0.643 nan 8.270 nan 0.000 0.465 107 T N -0.716 113.753 114.554 -0.142 0.000 2.946 107 T HA 0.157 4.507 4.350 -0.001 0.000 0.312 107 T C 0.664 175.383 174.700 0.031 0.000 1.066 107 T CA -0.643 61.438 62.100 -0.032 0.000 1.138 107 T CB 0.475 69.333 68.868 -0.016 0.000 1.014 107 T HN 0.337 nan 8.240 nan 0.000 0.544 108 V N 2.559 122.551 119.914 0.130 0.000 2.655 108 V HA 0.462 4.581 4.120 -0.001 0.000 0.300 108 V C 0.842 177.066 176.094 0.216 0.000 1.044 108 V CA -0.018 62.428 62.300 0.244 0.000 1.095 108 V CB 0.098 32.039 31.823 0.197 0.000 0.952 108 V HN 1.251 nan 8.190 nan 0.000 0.485 109 A N 4.477 127.481 122.820 0.305 0.000 2.319 109 A HA 0.818 5.138 4.320 -0.001 0.000 0.310 109 A C 0.122 177.873 177.584 0.279 0.000 1.152 109 A CA -0.319 51.861 52.037 0.240 0.000 0.783 109 A CB 1.100 20.220 19.000 0.200 0.000 1.184 109 A HN 1.292 nan 8.150 nan 0.000 0.474 110 A N 4.502 127.441 122.820 0.198 0.000 2.440 110 A HA 0.620 4.939 4.320 -0.001 0.000 0.251 110 A C -2.182 175.461 177.584 0.097 0.000 1.089 110 A CA -1.133 50.996 52.037 0.154 0.000 0.779 110 A CB -0.400 18.659 19.000 0.098 0.000 1.022 110 A HN 0.612 nan 8.150 nan 0.000 0.492 111 P HA 0.152 nan 4.420 nan 0.000 0.271 111 P C -0.436 176.848 177.300 -0.026 0.000 1.216 111 P CA -0.021 63.089 63.100 0.017 0.000 0.771 111 P CB 0.813 32.354 31.700 -0.265 0.000 0.864 112 S N 1.530 117.243 115.700 0.022 0.000 2.523 112 S HA 0.288 4.757 4.470 -0.001 0.000 0.275 112 S C 0.292 174.746 174.600 -0.243 0.000 1.281 112 S CA -0.559 57.556 58.200 -0.143 0.000 1.050 112 S CB 0.421 63.583 63.200 -0.062 0.000 0.937 112 S HN 0.224 nan 8.310 nan 0.000 0.492 113 V N 4.211 123.858 119.914 -0.445 0.000 2.435 113 V HA 0.576 4.696 4.120 -0.001 0.000 0.290 113 V C -0.838 174.887 176.094 -0.616 0.000 1.030 113 V CA -0.645 61.444 62.300 -0.352 0.000 0.881 113 V CB 0.461 32.144 31.823 -0.233 0.000 0.983 113 V HN 0.731 nan 8.190 nan 0.000 0.445 114 F N 4.131 124.052 119.950 -0.049 0.000 2.551 114 F HA 0.668 5.194 4.527 -0.001 0.000 0.316 114 F C -0.154 175.536 175.800 -0.184 0.000 1.089 114 F CA -0.670 57.236 58.000 -0.157 0.000 0.915 114 F CB 1.894 40.776 39.000 -0.197 0.000 1.186 114 F HN 0.340 nan 8.300 nan 0.000 0.456 115 I N 2.524 123.040 120.570 -0.089 0.000 2.562 115 I HA 0.593 4.763 4.170 -0.001 0.000 0.301 115 I C -1.631 174.327 176.117 -0.265 0.000 1.003 115 I CA -0.777 60.534 61.300 0.018 0.000 1.127 115 I CB 1.483 39.620 38.000 0.228 0.000 1.304 115 I HN 0.461 nan 8.210 nan 0.000 0.446 116 F N 6.633 126.715 119.950 0.219 0.000 2.518 116 F HA 0.532 5.058 4.527 -0.001 0.000 0.323 116 F C -2.341 173.432 175.800 -0.045 0.000 1.129 116 F CA -2.145 55.884 58.000 0.048 0.000 0.920 116 F CB 1.438 40.459 39.000 0.034 0.000 1.160 116 F HN 0.241 nan 8.300 nan 0.000 0.440 117 P HA 0.322 nan 4.420 nan 0.000 0.279 117 P C -2.657 174.508 177.300 -0.225 0.000 1.252 117 P CA -1.763 61.003 63.100 -0.556 0.000 0.811 117 P CB 0.223 31.207 31.700 -1.194 0.000 1.035 118 P HA 0.024 nan 4.420 nan 0.000 0.266 118 P C -0.059 177.141 177.300 -0.166 0.000 1.195 118 P CA 0.241 63.181 63.100 -0.267 0.000 0.768 118 P CB 0.064 31.456 31.700 -0.515 0.000 0.838 119 S N 0.813 116.441 115.700 -0.121 0.000 2.592 119 S HA 0.114 4.584 4.470 -0.001 0.000 0.271 119 S C 0.585 175.147 174.600 -0.062 0.000 1.326 119 S CA -0.279 57.875 58.200 -0.076 0.000 1.024 119 S CB 0.530 63.690 63.200 -0.067 0.000 0.921 119 S HN 0.328 nan 8.310 nan 0.000 0.527 120 D N 1.602 121.982 120.400 -0.033 0.000 2.106 120 D HA -0.202 4.437 4.640 -0.001 0.000 0.191 120 D C 2.158 178.447 176.300 -0.020 0.000 0.997 120 D CA 1.914 55.906 54.000 -0.013 0.000 0.834 120 D CB -0.091 40.707 40.800 -0.002 0.000 0.956 120 D HN 0.861 nan 8.370 nan 0.000 0.448 121 E N 1.097 121.281 120.200 -0.026 0.000 2.160 121 E HA -0.303 4.046 4.350 -0.001 0.000 0.195 121 E C 2.021 178.600 176.600 -0.034 0.000 0.991 121 E CA 1.038 57.422 56.400 -0.026 0.000 0.810 121 E CB -0.538 29.146 29.700 -0.027 0.000 0.742 121 E HN 0.484 nan 8.360 nan 0.000 0.466 122 Q N 1.011 120.780 119.800 -0.051 0.000 2.046 122 Q HA -0.113 4.226 4.340 -0.001 0.000 0.200 122 Q C 2.612 178.576 176.000 -0.060 0.000 0.975 122 Q CA 1.037 56.801 55.803 -0.064 0.000 0.836 122 Q CB -0.089 28.594 28.738 -0.092 0.000 0.896 122 Q HN 0.334 nan 8.270 nan 0.000 0.428 123 L N 0.869 122.055 121.223 -0.062 0.000 2.021 123 L HA -0.225 4.114 4.340 -0.001 0.000 0.215 123 L C 2.028 178.894 176.870 -0.006 0.000 1.074 123 L CA 1.509 56.328 54.840 -0.034 0.000 0.760 123 L CB -0.409 41.651 42.059 0.002 0.000 0.889 123 L HN 0.085 nan 8.230 nan 0.000 0.433 124 K N -0.050 120.348 120.400 -0.004 0.000 2.878 124 K HA -0.030 4.289 4.320 -0.001 0.000 0.242 124 K C 1.214 177.811 176.600 -0.005 0.000 0.985 124 K CA 0.666 56.954 56.287 0.002 0.000 1.168 124 K CB -0.079 32.423 32.500 0.003 0.000 0.993 124 K HN 0.424 nan 8.250 nan 0.000 0.476 125 S N -3.283 112.411 115.700 -0.011 0.000 2.648 125 S HA 0.231 4.701 4.470 -0.001 0.000 0.270 125 S C 1.101 175.694 174.600 -0.013 0.000 1.080 125 S CA 0.272 58.464 58.200 -0.014 0.000 1.159 125 S CB 1.137 64.324 63.200 -0.022 0.000 1.091 125 S HN 0.343 nan 8.310 nan 0.000 0.605 126 G N 0.785 109.578 108.800 -0.012 0.000 4.220 126 G HA2 0.058 4.017 3.960 -0.001 0.000 0.197 126 G HA3 0.058 4.017 3.960 -0.001 0.000 0.197 126 G C 0.093 174.986 174.900 -0.013 0.000 1.518 126 G CA 0.225 45.321 45.100 -0.008 0.000 0.955 126 G HN 0.658 nan 8.290 nan 0.000 0.353 127 T N 0.700 115.233 114.554 -0.035 0.000 2.922 127 T HA 0.828 5.177 4.350 -0.001 0.000 0.281 127 T C -0.098 174.537 174.700 -0.108 0.000 1.005 127 T CA 0.302 62.369 62.100 -0.055 0.000 0.982 127 T CB 1.861 70.695 68.868 -0.057 0.000 1.158 127 T HN 1.497 nan 8.240 nan 0.000 0.566 128 A N 0.273 122.999 122.820 -0.156 0.000 2.454 128 A HA 0.775 5.094 4.320 -0.001 0.000 0.302 128 A C -0.726 176.699 177.584 -0.265 0.000 1.079 128 A CA -0.709 51.152 52.037 -0.293 0.000 0.731 128 A CB 1.643 20.353 19.000 -0.485 0.000 1.299 128 A HN 0.587 nan 8.150 nan 0.000 0.413 129 S N 0.368 115.896 115.700 -0.288 0.000 2.776 129 S HA 0.490 4.960 4.470 -0.001 0.000 0.284 129 S C -1.048 173.437 174.600 -0.190 0.000 1.160 129 S CA -0.373 57.698 58.200 -0.216 0.000 1.051 129 S CB 1.322 64.437 63.200 -0.142 0.000 1.037 129 S HN 0.769 nan 8.310 nan 0.000 0.485 130 V N 4.039 123.825 119.914 -0.212 0.000 2.347 130 V HA 0.536 4.655 4.120 -0.001 0.000 0.280 130 V C -0.113 176.053 176.094 0.119 0.000 1.021 130 V CA -0.700 61.573 62.300 -0.045 0.000 0.847 130 V CB 1.248 32.999 31.823 -0.119 0.000 0.990 130 V HN 0.620 nan 8.190 nan 0.000 0.444 131 V N 3.573 123.706 119.914 0.365 0.000 2.483 131 V HA 0.485 4.604 4.120 -0.001 0.000 0.295 131 V C -0.051 176.440 176.094 0.661 0.000 1.035 131 V CA -0.504 62.071 62.300 0.459 0.000 0.896 131 V CB 1.772 33.755 31.823 0.266 0.000 0.986 131 V HN 0.985 nan 8.190 nan 0.000 0.447 132 c N 6.172 125.120 118.600 0.580 0.000 2.369 132 c HA 0.767 5.337 4.570 -0.001 0.000 0.322 132 c C -0.619 173.644 174.090 0.288 0.000 1.258 132 c CA -0.532 55.995 56.329 0.331 0.000 1.487 132 c CB 0.618 43.091 42.510 -0.061 0.000 2.165 132 c HN 0.862 nan 8.230 nan 0.000 0.483 133 L N 6.601 128.016 121.223 0.321 0.000 2.287 133 L HA 0.704 5.044 4.340 -0.001 0.000 0.287 133 L C -1.049 175.979 176.870 0.264 0.000 1.022 133 L CA -0.077 54.970 54.840 0.345 0.000 0.814 133 L CB 1.181 43.539 42.059 0.500 0.000 1.217 133 L HN 0.589 nan 8.230 nan 0.000 0.420 134 L N 5.380 126.727 121.223 0.207 0.000 2.265 134 L HA 0.513 4.852 4.340 -0.001 0.000 0.289 134 L C -0.287 176.819 176.870 0.393 0.000 1.033 134 L CA -0.010 54.915 54.840 0.141 0.000 0.814 134 L CB 1.091 43.080 42.059 -0.118 0.000 1.203 134 L HN 0.605 nan 8.230 nan 0.000 0.423 135 N N 2.312 121.246 118.700 0.388 0.000 2.321 135 N HA 0.384 5.123 4.740 -0.001 0.000 0.299 135 N C -0.672 175.048 175.510 0.350 0.000 1.048 135 N CA -0.573 52.708 53.050 0.385 0.000 0.836 135 N CB 1.019 39.739 38.487 0.390 0.000 1.269 135 N HN 0.517 nan 8.380 nan 0.000 0.486 136 N N 1.126 119.942 118.700 0.193 0.000 2.681 136 N HA -0.213 4.526 4.740 -0.001 0.000 0.259 136 N C -1.573 174.032 175.510 0.158 0.000 1.066 136 N CA 0.695 53.801 53.050 0.092 0.000 0.717 136 N CB -1.270 37.282 38.487 0.107 0.000 0.885 136 N HN 0.430 nan 8.380 nan 0.000 0.547 137 F N -1.380 118.625 119.950 0.091 0.000 2.577 137 F HA 0.779 5.305 4.527 -0.001 0.000 0.318 137 F C -0.778 175.182 175.800 0.266 0.000 1.065 137 F CA -1.315 56.731 58.000 0.076 0.000 0.929 137 F CB 1.173 40.059 39.000 -0.189 0.000 1.237 137 F HN -0.022 nan 8.300 nan 0.000 0.468 138 Y N 3.274 123.820 120.300 0.409 0.000 2.406 138 Y HA 0.633 5.182 4.550 -0.001 0.000 0.340 138 Y C -2.802 173.435 175.900 0.562 0.000 0.975 138 Y CA -2.229 56.124 58.100 0.422 0.000 1.056 138 Y CB 2.608 41.201 38.460 0.221 0.000 1.210 138 Y HN 0.505 nan 8.280 nan 0.000 0.448 139 P HA 0.330 nan 4.420 nan 0.000 0.321 139 P C 0.266 177.585 177.300 0.031 0.000 1.304 139 P CA -0.279 62.464 63.100 -0.595 0.000 0.759 139 P CB 1.330 32.614 31.700 -0.693 0.000 1.385 140 R N -0.621 119.683 120.500 -0.327 0.000 2.103 140 R HA -0.134 4.206 4.340 -0.001 0.000 0.242 140 R C 0.111 176.456 176.300 0.075 0.000 1.142 140 R CA 1.488 57.329 56.100 -0.433 0.000 0.960 140 R CB -0.519 29.325 30.300 -0.760 0.000 0.858 140 R HN 0.553 nan 8.270 nan 0.000 0.439 141 E N -0.234 119.984 120.200 0.030 0.000 2.376 141 E HA 0.308 4.657 4.350 -0.001 0.000 0.266 141 E C -0.930 175.742 176.600 0.119 0.000 1.009 141 E CA 0.284 56.707 56.400 0.038 0.000 0.902 141 E CB 1.453 31.139 29.700 -0.023 0.000 0.972 141 E HN 0.342 nan 8.360 nan 0.000 0.439 142 A N 2.980 125.814 122.820 0.023 0.000 2.574 142 A HA 0.553 4.872 4.320 -0.001 0.000 0.297 142 A C -1.123 176.420 177.584 -0.069 0.000 1.062 142 A CA -0.995 51.018 52.037 -0.041 0.000 0.686 142 A CB 1.283 20.070 19.000 -0.354 0.000 1.285 142 A HN 0.492 nan 8.150 nan 0.000 0.403 143 K N 1.203 121.561 120.400 -0.071 0.000 2.156 143 K HA 0.694 5.014 4.320 -0.001 0.000 0.271 143 K C -1.460 175.074 176.600 -0.109 0.000 0.995 143 K CA -0.312 55.933 56.287 -0.070 0.000 0.890 143 K CB 1.476 33.944 32.500 -0.053 0.000 1.073 143 K HN 0.454 nan 8.250 nan 0.000 0.454 144 V N 4.451 124.304 119.914 -0.102 0.000 2.531 144 V HA 0.296 4.416 4.120 -0.001 0.000 0.301 144 V C -1.003 175.005 176.094 -0.144 0.000 1.034 144 V CA -0.714 61.488 62.300 -0.163 0.000 0.865 144 V CB 1.661 33.379 31.823 -0.174 0.000 0.995 144 V HN 0.848 nan 8.190 nan 0.000 0.424 145 Q N 3.031 122.716 119.800 -0.192 0.000 2.340 145 Q HA 0.444 4.783 4.340 -0.001 0.000 0.268 145 Q C -1.616 174.282 176.000 -0.171 0.000 1.031 145 Q CA -0.422 55.312 55.803 -0.114 0.000 0.804 145 Q CB 2.665 31.375 28.738 -0.048 0.000 1.286 145 Q HN 0.723 nan 8.270 nan 0.000 0.448 146 W N 2.809 124.112 121.300 0.006 0.000 2.331 146 W HA 0.348 5.007 4.660 -0.001 0.000 0.306 146 W C -0.034 176.480 176.519 -0.008 0.000 1.162 146 W CA -0.397 56.957 57.345 0.015 0.000 1.232 146 W CB 0.963 30.444 29.460 0.036 0.000 1.235 146 W HN 0.210 nan 8.180 nan 0.000 0.479 147 K N 3.581 124.112 120.400 0.219 0.000 2.530 147 K HA 0.307 4.626 4.320 -0.001 0.000 0.230 147 K C -0.895 175.717 176.600 0.019 0.000 1.002 147 K CA -0.670 55.664 56.287 0.079 0.000 1.014 147 K CB 1.326 33.831 32.500 0.008 0.000 1.286 147 K HN 0.159 nan 8.250 nan 0.000 0.480 148 V N 4.698 124.590 119.914 -0.036 0.000 2.352 148 V HA -0.032 4.087 4.120 -0.001 0.000 0.253 148 V C 0.644 176.573 176.094 -0.275 0.000 1.083 148 V CA 0.269 62.417 62.300 -0.253 0.000 0.993 148 V CB -0.417 31.240 31.823 -0.278 0.000 1.111 148 V HN 0.865 nan 8.190 nan 0.000 0.490 149 D N 3.202 123.434 120.400 -0.280 0.000 3.955 149 D HA -0.263 4.377 4.640 -0.001 0.000 0.142 149 D C 1.400 177.649 176.300 -0.086 0.000 0.877 149 D CA 1.831 55.739 54.000 -0.153 0.000 1.100 149 D CB -0.548 40.222 40.800 -0.049 0.000 0.533 149 D HN 0.524 nan 8.370 nan 0.000 0.546 150 N N 1.529 120.202 118.700 -0.045 0.000 2.028 150 N HA 0.002 4.741 4.740 -0.001 0.000 0.194 150 N C 0.977 176.469 175.510 -0.031 0.000 1.050 150 N CA 1.520 54.552 53.050 -0.029 0.000 0.848 150 N CB -0.515 37.967 38.487 -0.009 0.000 1.038 150 N HN 0.557 nan 8.380 nan 0.000 0.423 151 A N 1.238 124.038 122.820 -0.033 0.000 2.475 151 A HA 0.297 4.617 4.320 -0.001 0.000 0.239 151 A C 0.110 177.685 177.584 -0.014 0.000 1.087 151 A CA 0.193 52.214 52.037 -0.026 0.000 0.779 151 A CB -0.024 18.953 19.000 -0.039 0.000 1.036 151 A HN 0.270 nan 8.150 nan 0.000 0.506 152 L N 0.479 121.705 121.223 0.005 0.000 2.342 152 L HA 0.401 4.740 4.340 -0.001 0.000 0.271 152 L C -0.222 176.674 176.870 0.042 0.000 1.008 152 L CA -0.532 54.328 54.840 0.033 0.000 0.818 152 L CB 1.908 43.984 42.059 0.027 0.000 1.296 152 L HN 0.664 nan 8.230 nan 0.000 0.427 153 Q N 1.725 121.576 119.800 0.085 0.000 2.282 153 Q HA 0.532 4.872 4.340 -0.001 0.000 0.260 153 Q C -1.067 174.979 176.000 0.076 0.000 0.964 153 Q CA -0.346 55.502 55.803 0.074 0.000 0.880 153 Q CB 2.158 30.951 28.738 0.092 0.000 1.286 153 Q HN 0.483 nan 8.270 nan 0.000 0.445 154 S N -0.136 115.591 115.700 0.044 0.000 2.614 154 S HA 0.577 5.047 4.470 -0.001 0.000 0.288 154 S C 0.270 174.886 174.600 0.026 0.000 1.137 154 S CA 0.313 58.537 58.200 0.040 0.000 0.992 154 S CB 0.874 64.093 63.200 0.031 0.000 1.026 154 S HN 0.889 nan 8.310 nan 0.000 0.486 155 G N 3.741 112.558 108.800 0.028 0.000 2.160 155 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.251 155 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.251 155 G C 0.071 174.974 174.900 0.004 0.000 1.008 155 G CA 0.513 45.623 45.100 0.017 0.000 0.724 155 G HN 1.030 nan 8.290 nan 0.000 0.514 156 N N -0.997 117.701 118.700 -0.003 0.000 2.217 156 N HA 0.271 5.010 4.740 -0.001 0.000 0.239 156 N C 0.113 175.580 175.510 -0.072 0.000 1.330 156 N CA 0.710 53.738 53.050 -0.037 0.000 0.838 156 N CB 0.063 38.521 38.487 -0.048 0.000 1.287 156 N HN 0.946 nan 8.380 nan 0.000 0.498 157 S N -0.795 114.891 115.700 -0.024 0.000 2.627 157 S HA 0.698 5.168 4.470 -0.001 0.000 0.283 157 S C -0.990 173.639 174.600 0.049 0.000 1.127 157 S CA -0.635 57.559 58.200 -0.011 0.000 0.863 157 S CB 2.580 65.822 63.200 0.070 0.000 1.121 157 S HN 0.125 nan 8.310 nan 0.000 0.479 158 Q N -0.016 119.827 119.800 0.073 0.000 2.345 158 Q HA 0.476 4.815 4.340 -0.001 0.000 0.275 158 Q C -1.432 174.632 176.000 0.107 0.000 1.063 158 Q CA -0.610 55.237 55.803 0.074 0.000 0.819 158 Q CB 2.758 31.520 28.738 0.040 0.000 1.356 158 Q HN 0.753 nan 8.270 nan 0.000 0.418 159 E N 0.530 120.787 120.200 0.094 0.000 2.235 159 E HA 0.688 5.037 4.350 -0.001 0.000 0.265 159 E C -1.152 175.495 176.600 0.078 0.000 0.940 159 E CA -0.648 55.812 56.400 0.100 0.000 0.819 159 E CB 2.345 32.100 29.700 0.092 0.000 1.206 159 E HN 0.324 nan 8.360 nan 0.000 0.409 160 S N 0.645 116.397 115.700 0.086 0.000 2.535 160 S HA 0.473 4.943 4.470 -0.001 0.000 0.272 160 S C -1.683 172.970 174.600 0.089 0.000 1.149 160 S CA -0.641 57.602 58.200 0.072 0.000 0.888 160 S CB 1.238 64.475 63.200 0.061 0.000 1.110 160 S HN 0.238 nan 8.310 nan 0.000 0.463 161 V N 3.089 123.049 119.914 0.077 0.000 2.789 161 V HA 0.645 4.764 4.120 -0.001 0.000 0.311 161 V C 0.647 176.793 176.094 0.088 0.000 1.073 161 V CA -0.797 61.559 62.300 0.093 0.000 0.921 161 V CB 1.603 33.468 31.823 0.070 0.000 1.009 161 V HN 1.012 nan 8.190 nan 0.000 0.426 162 T N 0.112 114.725 114.554 0.099 0.000 2.788 162 T HA 0.414 4.763 4.350 -0.001 0.000 0.287 162 T C 0.061 174.848 174.700 0.146 0.000 1.007 162 T CA -0.454 61.697 62.100 0.086 0.000 1.005 162 T CB 1.120 70.015 68.868 0.045 0.000 1.012 162 T HN 0.622 nan 8.240 nan 0.000 0.530 163 E N 0.181 120.436 120.200 0.092 0.000 2.351 163 E HA 0.139 4.489 4.350 -0.001 0.000 0.255 163 E C 0.161 176.753 176.600 -0.013 0.000 1.188 163 E CA -0.455 56.008 56.400 0.106 0.000 0.940 163 E CB 0.469 30.199 29.700 0.050 0.000 1.094 163 E HN 0.687 nan 8.360 nan 0.000 0.474 164 Q N 1.491 121.229 119.800 -0.104 0.000 2.255 164 Q HA -0.063 4.276 4.340 -0.001 0.000 0.280 164 Q C -0.129 175.741 176.000 -0.217 0.000 1.068 164 Q CA 0.243 55.819 55.803 -0.378 0.000 0.911 164 Q CB 0.432 29.012 28.738 -0.262 0.000 1.157 164 Q HN 0.317 nan 8.270 nan 0.000 0.380 165 D N 1.131 121.389 120.400 -0.236 0.000 2.449 165 D HA -0.071 4.568 4.640 -0.001 0.000 0.236 165 D C 0.731 176.970 176.300 -0.102 0.000 1.149 165 D CA 0.411 54.331 54.000 -0.133 0.000 0.878 165 D CB 1.025 41.754 40.800 -0.118 0.000 1.198 165 D HN 0.691 nan 8.370 nan 0.000 0.446 166 S N 3.049 118.713 115.700 -0.060 0.000 2.395 166 S HA -0.111 4.358 4.470 -0.001 0.000 0.225 166 S C 1.585 176.166 174.600 -0.032 0.000 1.027 166 S CA 0.454 58.632 58.200 -0.037 0.000 0.965 166 S CB 0.216 63.407 63.200 -0.016 0.000 0.812 166 S HN 0.358 nan 8.310 nan 0.000 0.482 167 K N 2.641 123.022 120.400 -0.033 0.000 1.975 167 K HA -0.083 4.236 4.320 -0.001 0.000 0.217 167 K C 1.701 178.277 176.600 -0.040 0.000 1.037 167 K CA 2.141 58.412 56.287 -0.027 0.000 0.971 167 K CB -0.718 31.770 32.500 -0.020 0.000 0.749 167 K HN 0.525 nan 8.250 nan 0.000 0.444 168 D N -1.389 118.981 120.400 -0.050 0.000 2.249 168 D HA 0.049 4.688 4.640 -0.001 0.000 0.205 168 D C 0.032 176.274 176.300 -0.098 0.000 0.962 168 D CA 0.843 54.807 54.000 -0.059 0.000 0.860 168 D CB 0.083 40.859 40.800 -0.040 0.000 0.955 168 D HN 0.182 nan 8.370 nan 0.000 0.505 169 S N -1.633 113.994 115.700 -0.123 0.000 3.034 169 S HA -0.131 4.338 4.470 -0.001 0.000 0.273 169 S C 0.328 174.784 174.600 -0.241 0.000 1.337 169 S CA 0.608 58.700 58.200 -0.180 0.000 0.994 169 S CB -2.457 60.637 63.200 -0.177 0.000 1.228 169 S HN 0.818 nan 8.310 nan 0.000 0.696 170 T N -0.355 114.076 114.554 -0.205 0.000 2.899 170 T HA 0.721 5.071 4.350 -0.001 0.000 0.284 170 T C 0.206 174.645 174.700 -0.435 0.000 1.004 170 T CA -0.462 61.516 62.100 -0.203 0.000 1.043 170 T CB 0.812 69.628 68.868 -0.087 0.000 1.013 170 T HN 0.189 nan 8.240 nan 0.000 0.518 171 Y N 0.068 120.149 120.300 -0.365 0.000 2.453 171 Y HA 0.626 5.176 4.550 -0.001 0.000 0.344 171 Y C 0.898 176.383 175.900 -0.692 0.000 1.323 171 Y CA -0.873 56.893 58.100 -0.557 0.000 1.526 171 Y CB 1.208 39.245 38.460 -0.704 0.000 1.603 171 Y HN 0.767 nan 8.280 nan 0.000 0.563 172 S N 0.609 116.128 115.700 -0.301 0.000 2.563 172 S HA 0.432 4.902 4.470 -0.001 0.000 0.279 172 S C -1.778 172.953 174.600 0.218 0.000 1.155 172 S CA -0.694 57.507 58.200 0.000 0.000 0.928 172 S CB 1.241 64.474 63.200 0.056 0.000 1.107 172 S HN 0.520 nan 8.310 nan 0.000 0.462 173 L N 2.783 124.276 121.223 0.451 0.000 2.354 173 L HA 0.889 5.228 4.340 -0.001 0.000 0.269 173 L C -0.571 176.437 176.870 0.229 0.000 1.005 173 L CA -0.221 54.812 54.840 0.323 0.000 0.819 173 L CB 1.890 44.163 42.059 0.355 0.000 1.311 173 L HN 0.772 nan 8.230 nan 0.000 0.423 174 S N 1.670 117.478 115.700 0.179 0.000 2.614 174 S HA 0.648 5.118 4.470 -0.001 0.000 0.288 174 S C -1.070 173.643 174.600 0.188 0.000 1.137 174 S CA -0.567 57.741 58.200 0.181 0.000 0.992 174 S CB 1.807 65.095 63.200 0.148 0.000 1.026 174 S HN 0.506 nan 8.310 nan 0.000 0.486 175 S N 2.720 118.575 115.700 0.258 0.000 2.449 175 S HA 0.627 5.096 4.470 -0.001 0.000 0.310 175 S C -0.601 174.254 174.600 0.425 0.000 1.096 175 S CA -0.593 57.824 58.200 0.362 0.000 1.095 175 S CB 1.540 65.031 63.200 0.486 0.000 1.007 175 S HN 0.800 nan 8.310 nan 0.000 0.474 176 T N 3.589 118.285 114.554 0.236 0.000 2.772 176 T HA 0.368 4.717 4.350 -0.001 0.000 0.288 176 T C -0.523 174.104 174.700 -0.123 0.000 0.994 176 T CA -0.390 61.752 62.100 0.070 0.000 0.951 176 T CB 0.531 69.411 68.868 0.020 0.000 0.933 176 T HN 0.388 nan 8.240 nan 0.000 0.447 177 L N 4.328 125.268 121.223 -0.471 0.000 2.281 177 L HA 0.474 4.814 4.340 -0.001 0.000 0.285 177 L C 0.015 176.657 176.870 -0.380 0.000 1.074 177 L CA 0.344 54.788 54.840 -0.660 0.000 0.817 177 L CB 0.842 42.090 42.059 -1.351 0.000 1.168 177 L HN 0.513 nan 8.230 nan 0.000 0.434 178 T N 7.438 121.848 114.554 -0.241 0.000 2.772 178 T HA 0.625 4.974 4.350 -0.001 0.000 0.288 178 T C -0.810 173.816 174.700 -0.122 0.000 0.994 178 T CA -0.364 61.638 62.100 -0.163 0.000 0.951 178 T CB 0.333 69.136 68.868 -0.108 0.000 0.933 178 T HN 0.579 nan 8.240 nan 0.000 0.447 179 L N 1.209 122.368 121.223 -0.107 0.000 2.543 179 L HA 0.743 5.082 4.340 -0.001 0.000 0.265 179 L C 0.219 177.087 176.870 -0.005 0.000 0.945 179 L CA -1.169 53.651 54.840 -0.035 0.000 0.869 179 L CB 1.807 43.869 42.059 0.004 0.000 1.294 179 L HN 0.592 nan 8.230 nan 0.000 0.405 180 S N 1.300 117.015 115.700 0.023 0.000 2.572 180 S HA 0.058 4.527 4.470 -0.001 0.000 0.267 180 S C 0.969 175.624 174.600 0.090 0.000 1.361 180 S CA 0.103 58.323 58.200 0.034 0.000 1.009 180 S CB 1.115 64.337 63.200 0.036 0.000 0.888 180 S HN 0.944 nan 8.310 nan 0.000 0.553 181 K N 1.140 121.587 120.400 0.078 0.000 2.059 181 K HA -0.240 4.079 4.320 -0.001 0.000 0.212 181 K C 2.379 179.077 176.600 0.164 0.000 1.050 181 K CA 1.612 57.980 56.287 0.135 0.000 0.927 181 K CB -1.022 31.530 32.500 0.086 0.000 0.714 181 K HN 0.767 nan 8.250 nan 0.000 0.447 182 A N 1.991 124.876 122.820 0.109 0.000 1.848 182 A HA -0.270 4.050 4.320 -0.001 0.000 0.217 182 A C 1.669 179.331 177.584 0.130 0.000 1.220 182 A CA 2.559 54.652 52.037 0.095 0.000 0.645 182 A CB -1.081 17.959 19.000 0.067 0.000 0.842 182 A HN 0.462 nan 8.150 nan 0.000 0.451 183 D N -2.345 118.147 120.400 0.153 0.000 2.310 183 D HA -0.082 4.557 4.640 -0.001 0.000 0.212 183 D C 1.509 178.003 176.300 0.324 0.000 0.965 183 D CA 1.136 55.266 54.000 0.217 0.000 0.879 183 D CB -0.260 40.645 40.800 0.174 0.000 0.921 183 D HN 0.615 nan 8.370 nan 0.000 0.510 184 Y N 1.325 121.717 120.300 0.155 0.000 2.184 184 Y HA -0.041 4.508 4.550 -0.001 0.000 0.290 184 Y C 1.714 177.767 175.900 0.255 0.000 1.129 184 Y CA 1.315 59.526 58.100 0.185 0.000 1.144 184 Y CB -0.040 38.450 38.460 0.051 0.000 0.995 184 Y HN -0.117 nan 8.280 nan 0.000 0.513 185 E N -0.267 119.976 120.200 0.072 0.000 2.502 185 E HA -0.024 4.326 4.350 -0.001 0.000 0.194 185 E C 1.312 177.903 176.600 -0.016 0.000 1.062 185 E CA 0.147 56.524 56.400 -0.038 0.000 0.867 185 E CB 0.072 29.791 29.700 0.032 0.000 0.888 185 E HN 0.345 nan 8.360 nan 0.000 0.510 186 K N -0.326 120.096 120.400 0.036 0.000 2.458 186 K HA 0.089 4.409 4.320 -0.001 0.000 0.194 186 K C -0.446 175.980 176.600 -0.291 0.000 1.024 186 K CA 0.253 56.497 56.287 -0.073 0.000 1.108 186 K CB 0.251 32.737 32.500 -0.024 0.000 0.846 186 K HN 0.120 nan 8.250 nan 0.000 0.518 187 H N -2.021 117.019 119.070 -0.049 0.000 2.990 187 H HA 0.231 4.786 4.556 -0.001 0.000 0.343 187 H C 0.203 175.422 175.328 -0.183 0.000 1.270 187 H CA -0.763 55.209 56.048 -0.126 0.000 1.118 187 H CB 1.952 31.615 29.762 -0.166 0.000 1.861 187 H HN -0.260 nan 8.280 nan 0.000 0.544 188 K N 0.115 120.433 120.400 -0.137 0.000 2.354 188 K HA 0.314 4.633 4.320 -0.001 0.000 0.210 188 K C -0.495 175.960 176.600 -0.242 0.000 1.184 188 K CA 0.317 56.523 56.287 -0.136 0.000 0.880 188 K CB 0.937 33.381 32.500 -0.094 0.000 1.328 188 K HN 0.220 nan 8.250 nan 0.000 0.466 189 V N 2.539 122.225 119.914 -0.381 0.000 2.407 189 V HA 0.258 4.377 4.120 -0.001 0.000 0.278 189 V C -1.207 174.469 176.094 -0.697 0.000 1.037 189 V CA -0.509 61.565 62.300 -0.377 0.000 0.900 189 V CB 0.812 32.507 31.823 -0.214 0.000 0.983 189 V HN 0.153 nan 8.190 nan 0.000 0.459 190 Y N 3.001 123.060 120.300 -0.403 0.000 2.338 190 Y HA 0.730 5.279 4.550 -0.001 0.000 0.328 190 Y C 0.336 176.064 175.900 -0.286 0.000 0.965 190 Y CA -0.426 57.423 58.100 -0.419 0.000 1.208 190 Y CB 1.849 39.839 38.460 -0.784 0.000 1.132 190 Y HN 0.731 nan 8.280 nan 0.000 0.469 191 A N 1.864 124.723 122.820 0.064 0.000 2.356 191 A HA 0.763 5.082 4.320 -0.001 0.000 0.323 191 A C -1.275 176.307 177.584 -0.004 0.000 1.119 191 A CA -0.715 51.335 52.037 0.021 0.000 0.790 191 A CB 1.260 20.241 19.000 -0.032 0.000 1.273 191 A HN 0.832 nan 8.150 nan 0.000 0.452 192 c N 1.782 120.277 118.600 -0.176 0.000 2.383 192 c HA 0.649 5.218 4.570 -0.001 0.000 0.330 192 c C -0.522 173.381 174.090 -0.311 0.000 1.168 192 c CA -0.394 55.656 56.329 -0.466 0.000 1.374 192 c CB -0.122 41.991 42.510 -0.661 0.000 2.014 192 c HN 0.916 nan 8.230 nan 0.000 0.439 193 E N 4.181 124.210 120.200 -0.286 0.000 2.166 193 E HA 0.651 5.000 4.350 -0.001 0.000 0.275 193 E C -1.380 175.101 176.600 -0.199 0.000 0.941 193 E CA -0.308 55.976 56.400 -0.193 0.000 0.784 193 E CB 1.780 31.401 29.700 -0.132 0.000 1.115 193 E HN 0.608 nan 8.360 nan 0.000 0.399 194 V N 3.798 123.611 119.914 -0.169 0.000 2.487 194 V HA 0.307 4.427 4.120 -0.001 0.000 0.298 194 V C -0.247 175.775 176.094 -0.120 0.000 1.028 194 V CA -0.647 61.551 62.300 -0.170 0.000 0.860 194 V CB 2.005 33.707 31.823 -0.202 0.000 0.991 194 V HN 0.717 nan 8.190 nan 0.000 0.427 195 T N 3.891 118.385 114.554 -0.100 0.000 2.859 195 T HA 0.718 5.067 4.350 -0.001 0.000 0.281 195 T C -0.955 173.749 174.700 0.008 0.000 1.005 195 T CA -0.369 61.700 62.100 -0.052 0.000 1.025 195 T CB 1.156 69.993 68.868 -0.051 0.000 0.977 195 T HN 0.827 nan 8.240 nan 0.000 0.458 196 H N 0.098 119.100 119.070 -0.112 0.000 3.068 196 H HA 0.225 4.780 4.556 -0.001 0.000 0.342 196 H C 0.672 175.970 175.328 -0.049 0.000 1.284 196 H CA -0.567 55.420 56.048 -0.101 0.000 1.181 196 H CB 1.375 31.053 29.762 -0.140 0.000 1.898 196 H HN 0.560 nan 8.280 nan 0.000 0.540 197 Q N 1.696 121.152 119.800 -0.574 0.000 2.181 197 Q HA -0.066 4.274 4.340 -0.001 0.000 0.205 197 Q C 1.619 177.541 176.000 -0.131 0.000 0.980 197 Q CA 1.431 57.049 55.803 -0.308 0.000 0.862 197 Q CB 0.124 28.669 28.738 -0.321 0.000 0.905 197 Q HN 0.759 nan 8.270 nan 0.000 0.429 198 G N 0.805 109.581 108.800 -0.040 0.000 2.551 198 G HA2 0.025 3.984 3.960 -0.001 0.000 0.216 198 G HA3 0.025 3.984 3.960 -0.001 0.000 0.216 198 G C 0.621 175.574 174.900 0.089 0.000 1.137 198 G CA -0.210 44.959 45.100 0.115 0.000 0.798 198 G HN 0.117 nan 8.290 nan 0.000 0.536 199 L N 2.707 123.981 121.223 0.085 0.000 2.312 199 L HA 0.118 4.457 4.340 -0.001 0.000 0.287 199 L C 1.546 178.420 176.870 0.006 0.000 1.091 199 L CA -0.499 54.365 54.840 0.040 0.000 0.846 199 L CB 1.264 43.344 42.059 0.035 0.000 1.219 199 L HN 0.209 nan 8.230 nan 0.000 0.439 200 S N 0.807 116.508 115.700 0.003 0.000 2.399 200 S HA -0.097 4.372 4.470 -0.001 0.000 0.231 200 S C 0.887 175.478 174.600 -0.014 0.000 1.022 200 S CA 0.432 58.628 58.200 -0.007 0.000 0.983 200 S CB 0.057 63.255 63.200 -0.003 0.000 0.803 200 S HN 0.557 nan 8.310 nan 0.000 0.480 201 S N 1.372 117.062 115.700 -0.017 0.000 2.547 201 S HA 0.598 5.067 4.470 -0.001 0.000 0.281 201 S C -3.015 171.565 174.600 -0.033 0.000 1.118 201 S CA -1.724 56.461 58.200 -0.024 0.000 0.947 201 S CB 1.002 64.188 63.200 -0.024 0.000 1.053 201 S HN -0.058 nan 8.310 nan 0.000 0.482 202 P HA 0.122 nan 4.420 nan 0.000 0.269 202 P C -1.255 176.007 177.300 -0.063 0.000 1.211 202 P CA -0.313 62.755 63.100 -0.054 0.000 0.781 202 P CB 0.351 32.017 31.700 -0.056 0.000 0.877 203 V N 1.896 121.760 119.914 -0.083 0.000 2.495 203 V HA 0.410 4.530 4.120 -0.001 0.000 0.298 203 V C 0.051 176.078 176.094 -0.111 0.000 1.031 203 V CA -0.262 61.980 62.300 -0.097 0.000 0.871 203 V CB 1.885 33.639 31.823 -0.115 0.000 0.988 203 V HN 0.544 nan 8.190 nan 0.000 0.432 204 T N 4.846 119.341 114.554 -0.098 0.000 2.856 204 T HA 0.647 4.996 4.350 -0.001 0.000 0.283 204 T C -0.715 173.931 174.700 -0.089 0.000 1.008 204 T CA -0.944 61.097 62.100 -0.099 0.000 0.997 204 T CB 1.722 70.544 68.868 -0.077 0.000 0.992 204 T HN 0.438 nan 8.240 nan 0.000 0.454 205 K N 1.897 122.245 120.400 -0.087 0.000 2.468 205 K HA 0.782 5.102 4.320 -0.001 0.000 0.252 205 K C -0.958 175.649 176.600 0.012 0.000 0.932 205 K CA -0.750 55.511 56.287 -0.044 0.000 0.794 205 K CB 2.423 34.884 32.500 -0.065 0.000 1.241 205 K HN 0.847 nan 8.250 nan 0.000 0.428 206 S N 0.993 116.734 115.700 0.069 0.000 2.643 206 S HA 0.828 5.298 4.470 -0.001 0.000 0.270 206 S C -1.114 173.618 174.600 0.219 0.000 1.166 206 S CA -1.097 57.150 58.200 0.079 0.000 0.815 206 S CB 1.347 64.539 63.200 -0.014 0.000 1.139 206 S HN 0.583 nan 8.310 nan 0.000 0.472 207 F N -1.425 118.618 119.950 0.155 0.000 2.703 207 F HA 0.650 5.176 4.527 -0.001 0.000 0.308 207 F C -1.805 174.113 175.800 0.197 0.000 1.126 207 F CA -1.016 57.075 58.000 0.153 0.000 0.959 207 F CB 0.906 40.002 39.000 0.159 0.000 1.297 207 F HN 0.453 nan 8.300 nan 0.000 0.441 208 N N 2.510 121.412 118.700 0.338 0.000 2.430 208 N HA 0.295 5.034 4.740 -0.001 0.000 0.292 208 N C 0.763 176.521 175.510 0.413 0.000 1.051 208 N CA -0.643 52.558 53.050 0.252 0.000 0.917 208 N CB 2.217 40.779 38.487 0.124 0.000 1.164 208 N HN 0.915 nan 8.380 nan 0.000 0.484 209 R N 2.243 122.969 120.500 0.376 0.000 2.234 209 R HA -0.191 4.148 4.340 -0.001 0.000 0.241 209 R C 0.735 177.172 176.300 0.227 0.000 1.115 209 R CA 2.165 58.449 56.100 0.307 0.000 0.913 209 R CB -0.542 29.785 30.300 0.044 0.000 0.911 209 R HN 0.653 nan 8.270 nan 0.000 0.430 210 G N -0.454 108.430 108.800 0.140 0.000 3.005 210 G HA2 0.538 4.498 3.960 -0.001 0.000 0.342 210 G HA3 0.538 4.498 3.960 -0.001 0.000 0.342 210 G C -1.078 173.883 174.900 0.101 0.000 1.101 210 G CA 0.301 45.464 45.100 0.106 0.000 1.225 210 G HN 0.656 nan 8.290 nan 0.000 0.462 211 E N -0.525 119.746 120.200 0.119 0.000 2.416 211 E HA 0.722 5.071 4.350 -0.001 0.000 0.280 211 E C -1.083 175.573 176.600 0.094 0.000 1.055 211 E CA -0.448 56.014 56.400 0.103 0.000 0.825 211 E CB 1.599 31.371 29.700 0.121 0.000 1.312 211 E HN 0.770 nan 8.360 nan 0.000 0.452 212 C N 0.000 119.344 119.300 0.074 0.000 2.653 212 C HA 0.000 4.459 4.460 -0.001 0.000 0.325 212 C CA 0.000 59.054 59.018 0.060 0.000 1.963 212 C CB 0.000 27.766 27.740 0.043 0.000 2.134 212 C HN 0.000 nan 8.230 nan 0.000 0.568