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 1ugp_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNGVYDVGGT DGLGPINRPA DEPVFRAEWE KVAFAMFPAT FRAGFMGLDE DATA SEQUENCE FRFGIEQMNP AEYLESPYYW HWIRTYIHHG VRTGKIDLEE LERRTQYYRE DATA SEQUENCE NPDAPLPEHE QKPELIEFVN QAVYGGLPAS REVDRPPKFK EGDVVRFSTA DATA SEQUENCE SPKGHARRAR YVRGKTGTVV KHHGAYIYPD TAGNGLGECP EHLYTVRFTA DATA SEQUENCE QELWGPEGDP NSSVYYDCWE PYIELV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.395 176.300 0.158 0.000 1.140 1 M CA 0.000 55.386 55.300 0.143 0.000 0.988 1 M CB 0.000 32.743 32.600 0.238 0.000 1.302 2 N N 1.081 119.837 118.700 0.093 0.000 3.243 2 N HA 0.291 5.028 4.740 -0.005 0.000 0.310 2 N C 0.153 175.696 175.510 0.055 0.000 1.313 2 N CA -0.257 52.819 53.050 0.043 0.000 1.204 2 N CB 0.431 38.928 38.487 0.017 0.000 1.483 2 N HN 0.734 nan 8.380 nan 0.000 0.553 3 G N -0.608 108.279 108.800 0.144 0.000 2.539 3 G HA2 0.125 4.082 3.960 -0.005 0.000 0.258 3 G HA3 0.125 4.082 3.960 -0.005 0.000 0.258 3 G C 1.184 176.066 174.900 -0.030 0.000 1.202 3 G CA -0.592 44.608 45.100 0.166 0.000 0.851 3 G HN 0.118 nan 8.290 nan 0.000 0.556 4 V N 1.417 121.329 119.914 -0.005 0.000 2.594 4 V HA -0.206 3.911 4.120 -0.005 0.000 0.253 4 V C 2.305 178.333 176.094 -0.110 0.000 1.069 4 V CA 2.106 64.379 62.300 -0.044 0.000 1.082 4 V CB -1.336 30.497 31.823 0.017 0.000 0.680 4 V HN 0.841 nan 8.190 nan 0.000 0.469 5 Y N 1.228 121.396 120.300 -0.220 0.000 2.298 5 Y HA -0.173 4.374 4.550 -0.006 0.000 0.287 5 Y C 1.308 177.214 175.900 0.010 0.000 1.164 5 Y CA 1.239 59.155 58.100 -0.307 0.000 1.229 5 Y CB -0.660 37.437 38.460 -0.604 0.000 0.977 5 Y HN 0.345 nan 8.280 nan 0.000 0.538 6 D N 1.791 121.500 120.400 -1.150 0.000 2.600 6 D HA 0.005 4.641 4.640 -0.005 0.000 0.226 6 D C 1.278 177.444 176.300 -0.222 0.000 1.119 6 D CA 0.368 53.928 54.000 -0.733 0.000 1.051 6 D CB 0.213 40.555 40.800 -0.764 0.000 1.106 6 D HN 0.349 nan 8.370 nan 0.000 0.491 7 V N 1.107 120.981 119.914 -0.066 0.000 3.461 7 V HA 0.303 4.420 4.120 -0.005 0.000 0.267 7 V C 1.287 177.384 176.094 0.004 0.000 1.186 7 V CA 0.237 62.542 62.300 0.009 0.000 1.154 7 V CB -0.840 31.029 31.823 0.077 0.000 0.802 7 V HN 0.371 nan 8.190 nan 0.000 0.474 8 G N 0.618 109.436 108.800 0.030 0.000 2.192 8 G HA2 0.407 4.364 3.960 -0.005 0.000 0.258 8 G HA3 0.407 4.364 3.960 -0.005 0.000 0.258 8 G C 1.173 175.995 174.900 -0.129 0.000 1.185 8 G CA 0.486 45.530 45.100 -0.094 0.000 0.976 8 G HN 1.618 nan 8.290 nan 0.000 0.446 9 G N 1.970 110.647 108.800 -0.206 0.000 2.213 9 G HA2 -0.262 3.695 3.960 -0.005 0.000 0.236 9 G HA3 -0.262 3.695 3.960 -0.005 0.000 0.236 9 G C 0.662 175.456 174.900 -0.177 0.000 0.991 9 G CA 0.364 45.311 45.100 -0.254 0.000 0.629 9 G HN 1.056 nan 8.290 nan 0.000 0.517 10 T N 2.499 116.995 114.554 -0.097 0.000 2.888 10 T HA 0.454 4.801 4.350 -0.005 0.000 0.301 10 T C -0.053 174.590 174.700 -0.095 0.000 1.001 10 T CA 0.288 62.349 62.100 -0.065 0.000 1.147 10 T CB 1.179 70.031 68.868 -0.026 0.000 0.931 10 T HN 0.265 nan 8.240 nan 0.000 0.541 11 D N 1.031 121.382 120.400 -0.081 0.000 2.277 11 D HA 0.496 5.132 4.640 -0.005 0.000 0.250 11 D C 1.261 177.531 176.300 -0.050 0.000 1.032 11 D CA 0.143 54.093 54.000 -0.084 0.000 0.947 11 D CB 1.456 42.206 40.800 -0.084 0.000 1.159 11 D HN 0.759 nan 8.370 nan 0.000 0.460 12 G N 0.327 109.099 108.800 -0.048 0.000 2.143 12 G HA2 -0.264 3.693 3.960 -0.005 0.000 0.249 12 G HA3 -0.264 3.693 3.960 -0.005 0.000 0.249 12 G C 0.799 175.689 174.900 -0.018 0.000 0.981 12 G CA -0.069 45.013 45.100 -0.030 0.000 0.665 12 G HN 0.385 nan 8.290 nan 0.000 0.528 13 L N 0.671 121.883 121.223 -0.019 0.000 2.552 13 L HA 0.482 4.819 4.340 -0.005 0.000 0.227 13 L C 1.870 178.736 176.870 -0.007 0.000 1.146 13 L CA 1.810 56.647 54.840 -0.004 0.000 0.858 13 L CB -0.928 41.133 42.059 0.003 0.000 0.969 13 L HN 1.623 nan 8.230 nan 0.000 0.451 14 G N -0.398 108.392 108.800 -0.017 0.000 2.712 14 G HA2 -0.091 3.865 3.960 -0.005 0.000 0.683 14 G HA3 -0.091 3.865 3.960 -0.005 0.000 0.683 14 G C -2.273 172.614 174.900 -0.022 0.000 1.320 14 G CA -0.566 44.524 45.100 -0.017 0.000 0.847 14 G HN 0.120 nan 8.290 nan 0.000 0.553 15 P HA 0.523 nan 4.420 nan 0.000 0.274 15 P C 0.261 177.548 177.300 -0.022 0.000 1.231 15 P CA -0.425 62.661 63.100 -0.023 0.000 0.790 15 P CB 0.623 32.310 31.700 -0.021 0.000 0.951 16 I N 1.986 122.541 120.570 -0.025 0.000 2.556 16 I HA -0.012 4.155 4.170 -0.005 0.000 0.284 16 I C 1.020 177.122 176.117 -0.026 0.000 1.114 16 I CA -0.042 61.242 61.300 -0.026 0.000 1.418 16 I CB -0.100 37.883 38.000 -0.029 0.000 1.394 16 I HN 0.365 nan 8.210 nan 0.000 0.552 17 N N 7.073 125.757 118.700 -0.027 0.000 2.462 17 N HA 0.241 4.978 4.740 -0.005 0.000 0.242 17 N C -0.704 174.785 175.510 -0.036 0.000 1.010 17 N CA -0.399 52.635 53.050 -0.027 0.000 0.939 17 N CB 0.490 38.963 38.487 -0.023 0.000 1.127 17 N HN 0.503 nan 8.380 nan 0.000 0.509 18 R N 4.104 124.583 120.500 -0.035 0.000 2.521 18 R HA 0.446 4.783 4.340 -0.005 0.000 0.295 18 R C -2.428 173.849 176.300 -0.039 0.000 1.183 18 R CA -1.317 54.758 56.100 -0.042 0.000 0.957 18 R CB 0.627 30.902 30.300 -0.042 0.000 1.171 18 R HN 0.457 nan 8.270 nan 0.000 0.494 19 P HA 0.160 nan 4.420 nan 0.000 0.272 19 P C 0.249 177.525 177.300 -0.040 0.000 1.230 19 P CA -0.245 62.833 63.100 -0.038 0.000 0.788 19 P CB 1.031 32.707 31.700 -0.041 0.000 0.949 20 A N 0.319 123.118 122.820 -0.034 0.000 1.972 20 A HA -0.076 4.241 4.320 -0.005 0.000 0.219 20 A C 0.779 178.339 177.584 -0.040 0.000 1.169 20 A CA 1.743 53.760 52.037 -0.034 0.000 0.635 20 A CB -0.562 18.421 19.000 -0.028 0.000 0.810 20 A HN 0.678 nan 8.150 nan 0.000 0.446 21 D N -2.584 117.790 120.400 -0.044 0.000 2.639 21 D HA 0.466 5.103 4.640 -0.005 0.000 0.271 21 D C -1.445 174.820 176.300 -0.058 0.000 1.254 21 D CA -0.089 53.880 54.000 -0.052 0.000 0.810 21 D CB 1.081 41.854 40.800 -0.045 0.000 1.351 21 D HN 0.433 nan 8.370 nan 0.000 0.427 22 E N -0.009 120.148 120.200 -0.072 0.000 2.388 22 E HA 0.537 4.884 4.350 -0.005 0.000 0.280 22 E C -2.755 173.785 176.600 -0.101 0.000 1.019 22 E CA -1.386 54.965 56.400 -0.081 0.000 0.806 22 E CB 1.701 31.345 29.700 -0.094 0.000 1.246 22 E HN 0.188 nan 8.360 nan 0.000 0.443 23 P HA 0.134 nan 4.420 nan 0.000 0.276 23 P C 0.848 178.025 177.300 -0.206 0.000 1.252 23 P CA -0.618 62.411 63.100 -0.118 0.000 0.802 23 P CB 1.442 33.098 31.700 -0.072 0.000 1.035 24 V N -0.030 119.703 119.914 -0.301 0.000 2.343 24 V HA -0.131 3.986 4.120 -0.005 0.000 0.247 24 V C 0.888 176.512 176.094 -0.784 0.000 1.051 24 V CA 1.550 63.492 62.300 -0.596 0.000 1.036 24 V CB -0.900 30.463 31.823 -0.768 0.000 0.654 24 V HN 0.425 nan 8.190 nan 0.000 0.451 25 F N -0.739 119.110 119.950 -0.168 0.000 2.477 25 F HA 0.488 5.012 4.527 -0.006 0.000 0.335 25 F C 1.140 176.835 175.800 -0.176 0.000 1.130 25 F CA -0.718 57.160 58.000 -0.204 0.000 0.948 25 F CB 1.431 40.286 39.000 -0.242 0.000 1.154 25 F HN -0.264 nan 8.300 nan 0.000 0.439 26 R N 1.908 122.390 120.500 -0.031 0.000 2.275 26 R HA 0.399 4.736 4.340 -0.005 0.000 0.199 26 R C 0.109 176.371 176.300 -0.062 0.000 0.989 26 R CA 0.353 56.421 56.100 -0.052 0.000 1.016 26 R CB 0.226 30.497 30.300 -0.049 0.000 0.918 26 R HN 0.610 nan 8.270 nan 0.000 0.473 27 A N -0.183 122.544 122.820 -0.155 0.000 2.608 27 A HA 0.268 4.584 4.320 -0.005 0.000 0.292 27 A C -0.152 177.299 177.584 -0.222 0.000 1.066 27 A CA -0.776 51.173 52.037 -0.146 0.000 0.676 27 A CB 1.197 20.138 19.000 -0.099 0.000 1.277 27 A HN -0.079 nan 8.150 nan 0.000 0.413 28 E N 0.800 120.951 120.200 -0.082 0.000 2.160 28 E HA -0.166 4.181 4.350 -0.005 0.000 0.195 28 E C 1.772 178.328 176.600 -0.075 0.000 0.991 28 E CA 1.920 58.272 56.400 -0.080 0.000 0.810 28 E CB -0.178 29.520 29.700 -0.002 0.000 0.742 28 E HN 0.877 nan 8.360 nan 0.000 0.466 29 W N 1.438 122.729 121.300 -0.014 0.000 2.392 29 W HA -0.082 4.576 4.660 -0.003 0.000 0.279 29 W C 1.139 177.655 176.519 -0.004 0.000 1.225 29 W CA 0.690 58.040 57.345 0.008 0.000 1.233 29 W CB -0.571 28.925 29.460 0.060 0.000 1.122 29 W HN 0.038 nan 8.180 nan 0.000 0.561 30 E N 1.301 121.004 120.200 -0.830 0.000 2.106 30 E HA -0.162 4.185 4.350 -0.005 0.000 0.192 30 E C 2.148 178.335 176.600 -0.689 0.000 0.984 30 E CA 1.379 57.248 56.400 -0.885 0.000 0.806 30 E CB -0.179 29.070 29.700 -0.753 0.000 0.750 30 E HN 0.350 nan 8.360 nan 0.000 0.458 31 K N 0.521 120.502 120.400 -0.698 0.000 2.057 31 K HA -0.103 4.214 4.320 -0.005 0.000 0.207 31 K C 2.212 178.605 176.600 -0.344 0.000 1.049 31 K CA 1.061 56.829 56.287 -0.865 0.000 0.931 31 K CB -0.064 32.005 32.500 -0.719 0.000 0.714 31 K HN -0.027 nan 8.250 nan 0.000 0.440 32 V N 1.537 121.351 119.914 -0.167 0.000 2.295 32 V HA -0.257 3.860 4.120 -0.005 0.000 0.246 32 V C 2.411 178.555 176.094 0.084 0.000 1.049 32 V CA 2.057 64.347 62.300 -0.016 0.000 1.024 32 V CB -0.760 31.098 31.823 0.058 0.000 0.648 32 V HN 0.356 nan 8.190 nan 0.000 0.447 33 A N -0.313 122.609 122.820 0.170 0.000 1.908 33 A HA -0.271 4.046 4.320 -0.005 0.000 0.218 33 A C 2.130 180.004 177.584 0.483 0.000 1.181 33 A CA 2.220 54.501 52.037 0.407 0.000 0.627 33 A CB -0.765 18.516 19.000 0.469 0.000 0.818 33 A HN 0.521 nan 8.150 nan 0.000 0.445 34 F N 1.019 120.926 119.950 -0.073 0.000 2.102 34 F HA -0.070 4.454 4.527 -0.006 0.000 0.298 34 F C 2.499 178.496 175.800 0.328 0.000 1.105 34 F CA 1.262 59.328 58.000 0.110 0.000 1.239 34 F CB -0.612 38.244 39.000 -0.240 0.000 0.991 34 F HN 0.229 nan 8.300 nan 0.000 0.474 35 A N 0.096 122.931 122.820 0.026 0.000 2.070 35 A HA -0.165 4.152 4.320 -0.005 0.000 0.220 35 A C 2.216 179.761 177.584 -0.065 0.000 1.159 35 A CA 1.587 53.577 52.037 -0.079 0.000 0.656 35 A CB -0.880 18.094 19.000 -0.042 0.000 0.800 35 A HN 0.530 nan 8.150 nan 0.000 0.453 36 M N -1.876 117.708 119.600 -0.027 0.000 2.460 36 M HA -0.014 4.463 4.480 -0.005 0.000 0.263 36 M C 1.824 177.946 176.300 -0.296 0.000 1.071 36 M CA 0.964 56.092 55.300 -0.287 0.000 1.096 36 M CB -0.365 31.907 32.600 -0.548 0.000 1.408 36 M HN 0.635 nan 8.290 nan 0.000 0.463 37 F N 2.754 122.663 119.950 -0.067 0.000 2.031 37 F HA -0.142 4.382 4.527 -0.005 0.000 0.295 37 F C -0.643 175.097 175.800 -0.100 0.000 1.133 37 F CA 1.687 59.664 58.000 -0.038 0.000 1.188 37 F CB -1.151 37.758 39.000 -0.152 0.000 0.974 37 F HN 0.022 nan 8.300 nan 0.000 0.473 38 P HA -0.118 nan 4.420 nan 0.000 0.221 38 P C 1.232 178.482 177.300 -0.083 0.000 1.150 38 P CA 2.001 65.000 63.100 -0.168 0.000 0.800 38 P CB -0.326 31.389 31.700 0.025 0.000 0.787 39 A N 0.997 123.707 122.820 -0.184 0.000 1.858 39 A HA -0.165 4.152 4.320 -0.005 0.000 0.216 39 A C 2.389 179.750 177.584 -0.372 0.000 1.190 39 A CA 2.945 54.819 52.037 -0.271 0.000 0.617 39 A CB -1.964 16.869 19.000 -0.279 0.000 0.827 39 A HN 0.377 nan 8.150 nan 0.000 0.443 40 T N -3.558 110.712 114.554 -0.473 0.000 2.951 40 T HA -0.083 4.264 4.350 -0.005 0.000 0.268 40 T C 1.685 176.244 174.700 -0.236 0.000 1.073 40 T CA 1.309 63.034 62.100 -0.625 0.000 1.134 40 T CB -0.459 67.946 68.868 -0.772 0.000 0.884 40 T HN 0.317 nan 8.240 nan 0.000 0.479 41 F N 2.213 121.968 119.950 -0.325 0.000 2.113 41 F HA 0.141 4.665 4.527 -0.006 0.000 0.297 41 F C 2.749 178.423 175.800 -0.210 0.000 1.103 41 F CA 1.158 59.006 58.000 -0.252 0.000 1.248 41 F CB -0.210 38.555 39.000 -0.392 0.000 0.999 41 F HN -0.036 nan 8.300 nan 0.000 0.475 42 R N 0.312 120.700 120.500 -0.188 0.000 2.096 42 R HA -0.107 4.229 4.340 -0.005 0.000 0.235 42 R C 2.050 178.154 176.300 -0.326 0.000 1.127 42 R CA 1.170 56.990 56.100 -0.466 0.000 0.968 42 R CB -0.554 29.139 30.300 -1.013 0.000 0.861 42 R HN 0.358 nan 8.270 nan 0.000 0.440 43 A N -0.335 122.351 122.820 -0.223 0.000 2.235 43 A HA 0.156 4.473 4.320 -0.005 0.000 0.208 43 A C 1.286 178.896 177.584 0.044 0.000 1.172 43 A CA 0.838 52.841 52.037 -0.057 0.000 0.786 43 A CB -0.251 18.769 19.000 0.033 0.000 0.804 43 A HN 0.577 nan 8.150 nan 0.000 0.479 44 G N -2.168 106.594 108.800 -0.062 0.000 2.147 44 G HA2 -0.291 3.666 3.960 -0.005 0.000 0.244 44 G HA3 -0.291 3.666 3.960 -0.005 0.000 0.244 44 G C 0.445 175.368 174.900 0.039 0.000 1.005 44 G CA 0.438 45.489 45.100 -0.081 0.000 0.713 44 G HN 0.326 nan 8.290 nan 0.000 0.515 45 F N -0.126 119.742 119.950 -0.137 0.000 2.186 45 F HA 0.339 4.862 4.527 -0.006 0.000 0.299 45 F C 1.804 177.531 175.800 -0.121 0.000 1.090 45 F CA 1.983 59.950 58.000 -0.055 0.000 1.307 45 F CB 0.003 39.018 39.000 0.026 0.000 1.019 45 F HN 0.501 nan 8.300 nan 0.000 0.489 46 M N -2.043 117.565 119.600 0.012 0.000 3.015 46 M HA 0.495 4.972 4.480 -0.005 0.000 0.272 46 M C -0.608 175.632 176.300 -0.101 0.000 1.085 46 M CA -0.516 54.688 55.300 -0.159 0.000 0.795 46 M CB 0.716 33.046 32.600 -0.450 0.000 1.632 46 M HN -0.072 nan 8.290 nan 0.000 0.535 47 G N 0.407 109.181 108.800 -0.044 0.000 2.613 47 G HA2 0.547 4.504 3.960 -0.005 0.000 0.303 47 G HA3 0.547 4.504 3.960 -0.005 0.000 0.303 47 G C 0.148 175.196 174.900 0.247 0.000 1.312 47 G CA -0.429 44.744 45.100 0.121 0.000 1.036 47 G HN 0.780 nan 8.290 nan 0.000 0.513 48 L N -0.354 121.047 121.223 0.297 0.000 2.017 48 L HA -0.028 4.309 4.340 -0.005 0.000 0.208 48 L C 2.238 179.224 176.870 0.192 0.000 1.073 48 L CA 2.462 57.436 54.840 0.224 0.000 0.745 48 L CB -0.742 41.417 42.059 0.167 0.000 0.894 48 L HN 0.632 nan 8.230 nan 0.000 0.432 49 D N -0.882 119.580 120.400 0.105 0.000 2.117 49 D HA -0.193 4.444 4.640 -0.005 0.000 0.197 49 D C 2.014 178.198 176.300 -0.193 0.000 0.987 49 D CA 1.510 55.481 54.000 -0.050 0.000 0.829 49 D CB -0.052 40.732 40.800 -0.026 0.000 0.961 49 D HN 0.478 nan 8.370 nan 0.000 0.460 50 E N -0.359 119.824 120.200 -0.029 0.000 2.106 50 E HA -0.150 4.197 4.350 -0.005 0.000 0.192 50 E C 1.689 178.377 176.600 0.146 0.000 0.984 50 E CA 0.369 56.792 56.400 0.039 0.000 0.806 50 E CB -0.148 29.502 29.700 -0.084 0.000 0.750 50 E HN 0.296 nan 8.360 nan 0.000 0.458 51 F N 1.989 121.922 119.950 -0.029 0.000 2.095 51 F HA -0.232 4.292 4.527 -0.005 0.000 0.298 51 F C 2.142 177.933 175.800 -0.015 0.000 1.104 51 F CA 1.639 59.657 58.000 0.030 0.000 1.232 51 F CB 0.048 39.091 39.000 0.072 0.000 0.987 51 F HN -0.184 nan 8.300 nan 0.000 0.475 52 R N -0.871 119.719 120.500 0.150 0.000 2.081 52 R HA -0.191 4.146 4.340 -0.005 0.000 0.235 52 R C 2.236 178.470 176.300 -0.110 0.000 1.131 52 R CA 1.670 57.778 56.100 0.013 0.000 0.960 52 R CB -1.037 29.334 30.300 0.118 0.000 0.856 52 R HN 0.352 nan 8.270 nan 0.000 0.436 53 F N 1.379 121.124 119.950 -0.342 0.000 2.161 53 F HA -0.059 4.465 4.527 -0.004 0.000 0.300 53 F C 2.156 177.756 175.800 -0.335 0.000 1.089 53 F CA 1.379 59.217 58.000 -0.270 0.000 1.282 53 F CB -0.878 37.995 39.000 -0.211 0.000 1.010 53 F HN 0.005 nan 8.300 nan 0.000 0.485 54 G N 0.547 109.122 108.800 -0.374 0.000 2.422 54 G HA2 -0.228 3.729 3.960 -0.005 0.000 0.218 54 G HA3 -0.228 3.729 3.960 -0.005 0.000 0.218 54 G C 1.905 176.416 174.900 -0.648 0.000 1.146 54 G CA 1.089 45.730 45.100 -0.766 0.000 0.769 54 G HN 0.457 nan 8.290 nan 0.000 0.547 55 I N 0.436 120.708 120.570 -0.496 0.000 2.353 55 I HA -0.093 4.074 4.170 -0.005 0.000 0.248 55 I C 2.617 178.477 176.117 -0.429 0.000 1.119 55 I CA 0.967 62.029 61.300 -0.397 0.000 1.417 55 I CB -0.237 37.593 38.000 -0.283 0.000 1.078 55 I HN 0.238 nan 8.210 nan 0.000 0.421 56 E N 0.600 120.496 120.200 -0.507 0.000 2.265 56 E HA -0.237 4.110 4.350 -0.005 0.000 0.196 56 E C 1.737 178.097 176.600 -0.400 0.000 0.996 56 E CA 0.797 56.825 56.400 -0.619 0.000 0.832 56 E CB -0.061 29.232 29.700 -0.679 0.000 0.756 56 E HN 0.578 nan 8.360 nan 0.000 0.491 57 Q N -0.112 119.402 119.800 -0.477 0.000 2.403 57 Q HA 0.118 4.455 4.340 -0.005 0.000 0.203 57 Q C 0.362 176.192 176.000 -0.283 0.000 0.932 57 Q CA -0.127 55.428 55.803 -0.412 0.000 0.945 57 Q CB 0.216 28.567 28.738 -0.645 0.000 1.045 57 Q HN 0.290 nan 8.270 nan 0.000 0.511 58 M N 0.899 120.341 119.600 -0.262 0.000 2.207 58 M HA -0.032 4.445 4.480 -0.005 0.000 0.311 58 M C 0.403 176.666 176.300 -0.062 0.000 1.127 58 M CA 0.172 55.388 55.300 -0.140 0.000 1.181 58 M CB 0.242 32.785 32.600 -0.096 0.000 1.409 58 M HN 0.093 nan 8.290 nan 0.000 0.461 59 N N 1.575 120.280 118.700 0.009 0.000 2.452 59 N HA 0.035 4.772 4.740 -0.005 0.000 0.266 59 N C -2.086 173.467 175.510 0.071 0.000 1.209 59 N CA -1.184 51.889 53.050 0.037 0.000 0.929 59 N CB 0.906 39.432 38.487 0.064 0.000 1.063 59 N HN 0.229 nan 8.380 nan 0.000 0.472 60 P HA -0.217 nan 4.420 nan 0.000 0.215 60 P C 0.726 178.118 177.300 0.153 0.000 1.157 60 P CA 1.410 64.568 63.100 0.097 0.000 0.874 60 P CB 0.118 31.855 31.700 0.060 0.000 0.790 61 A N -0.364 122.520 122.820 0.107 0.000 1.933 61 A HA -0.251 4.066 4.320 -0.005 0.000 0.218 61 A C 2.332 179.986 177.584 0.117 0.000 1.175 61 A CA 1.817 53.913 52.037 0.098 0.000 0.628 61 A CB -1.256 17.783 19.000 0.065 0.000 0.814 61 A HN 0.211 nan 8.150 nan 0.000 0.444 62 E N -1.623 118.656 120.200 0.132 0.000 2.072 62 E HA -0.218 4.129 4.350 -0.005 0.000 0.191 62 E C 1.838 178.565 176.600 0.212 0.000 0.985 62 E CA 1.266 57.763 56.400 0.161 0.000 0.801 62 E CB -0.315 29.502 29.700 0.194 0.000 0.750 62 E HN 0.724 nan 8.360 nan 0.000 0.452 63 Y N 1.254 121.583 120.300 0.049 0.000 2.097 63 Y HA -0.226 4.321 4.550 -0.005 0.000 0.282 63 Y C 1.982 177.935 175.900 0.088 0.000 1.152 63 Y CA 1.795 59.854 58.100 -0.068 0.000 1.136 63 Y CB -0.249 38.120 38.460 -0.150 0.000 0.975 63 Y HN 0.020 nan 8.280 nan 0.000 0.498 64 L N -0.028 121.296 121.223 0.169 0.000 2.187 64 L HA -0.201 4.136 4.340 -0.005 0.000 0.213 64 L C 1.514 178.412 176.870 0.047 0.000 1.100 64 L CA 1.811 56.707 54.840 0.094 0.000 0.765 64 L CB -0.330 41.822 42.059 0.156 0.000 0.904 64 L HN 0.378 nan 8.230 nan 0.000 0.437 65 E N -1.311 118.933 120.200 0.074 0.000 2.601 65 E HA 0.082 4.429 4.350 -0.005 0.000 0.219 65 E C 0.396 177.043 176.600 0.079 0.000 0.964 65 E CA -0.106 56.332 56.400 0.062 0.000 1.050 65 E CB 0.773 30.501 29.700 0.046 0.000 1.068 65 E HN 0.339 nan 8.360 nan 0.000 0.496 66 S N 1.316 117.106 115.700 0.150 0.000 2.610 66 S HA 0.429 4.896 4.470 -0.005 0.000 0.273 66 S C -2.517 172.188 174.600 0.176 0.000 1.274 66 S CA -1.547 56.759 58.200 0.175 0.000 1.023 66 S CB 1.099 64.496 63.200 0.328 0.000 0.962 66 S HN -0.243 nan 8.310 nan 0.000 0.523 67 P HA 0.045 nan 4.420 nan 0.000 0.265 67 P C 0.342 177.678 177.300 0.060 0.000 1.193 67 P CA -0.148 63.071 63.100 0.198 0.000 0.765 67 P CB 0.100 32.068 31.700 0.448 0.000 0.823 68 Y N 3.868 123.982 120.300 -0.310 0.000 2.030 68 Y HA -0.348 4.198 4.550 -0.006 0.000 0.272 68 Y C 1.627 177.167 175.900 -0.600 0.000 1.185 68 Y CA 1.952 59.625 58.100 -0.712 0.000 1.120 68 Y CB -1.003 37.042 38.460 -0.692 0.000 0.955 68 Y HN 0.374 nan 8.280 nan 0.000 0.495 69 Y N -0.846 119.340 120.300 -0.190 0.000 2.483 69 Y HA -0.267 4.279 4.550 -0.006 0.000 0.291 69 Y C 2.419 178.463 175.900 0.241 0.000 1.143 69 Y CA 1.086 59.073 58.100 -0.189 0.000 1.289 69 Y CB -1.045 37.360 38.460 -0.092 0.000 0.983 69 Y HN 0.505 nan 8.280 nan 0.000 0.556 70 W N 0.575 122.058 121.300 0.305 0.000 2.402 70 W HA -0.200 4.461 4.660 0.001 0.000 0.286 70 W C 1.386 178.035 176.519 0.217 0.000 1.221 70 W CA 1.859 59.334 57.345 0.218 0.000 1.257 70 W CB -0.377 29.151 29.460 0.113 0.000 1.120 70 W HN 0.347 nan 8.180 nan 0.000 0.551 71 H N -1.488 117.525 119.070 -0.094 0.000 2.353 71 H HA -0.231 4.321 4.556 -0.006 0.000 0.300 71 H C 2.009 177.196 175.328 -0.235 0.000 1.090 71 H CA 1.783 57.723 56.048 -0.180 0.000 1.327 71 H CB -0.704 29.013 29.762 -0.074 0.000 1.383 71 H HN 0.111 nan 8.280 nan 0.000 0.508 72 W N 1.012 122.109 121.300 -0.338 0.000 2.358 72 W HA -0.136 4.521 4.660 -0.005 0.000 0.303 72 W C 2.285 178.245 176.519 -0.931 0.000 1.208 72 W CA 0.260 57.282 57.345 -0.539 0.000 1.274 72 W CB -0.690 28.744 29.460 -0.043 0.000 1.138 72 W HN 0.175 nan 8.180 nan 0.000 0.515 73 I N 0.261 120.664 120.570 -0.278 0.000 2.208 73 I HA -0.267 3.900 4.170 -0.005 0.000 0.245 73 I C 2.383 178.219 176.117 -0.469 0.000 1.097 73 I CA 1.414 62.552 61.300 -0.271 0.000 1.363 73 I CB -1.315 36.488 38.000 -0.328 0.000 1.051 73 I HN 0.003 nan 8.210 nan 0.000 0.413 74 R N 0.065 120.142 120.500 -0.705 0.000 2.081 74 R HA -0.141 4.196 4.340 -0.005 0.000 0.235 74 R C 2.267 178.379 176.300 -0.314 0.000 1.131 74 R CA 1.605 57.397 56.100 -0.514 0.000 0.960 74 R CB -1.240 28.761 30.300 -0.499 0.000 0.856 74 R HN 0.322 nan 8.270 nan 0.000 0.436 75 T N 0.001 114.308 114.554 -0.412 0.000 2.904 75 T HA -0.060 4.287 4.350 -0.005 0.000 0.267 75 T C 1.690 176.419 174.700 0.047 0.000 1.059 75 T CA 0.930 62.849 62.100 -0.301 0.000 1.137 75 T CB -0.105 68.413 68.868 -0.583 0.000 0.879 75 T HN 0.330 nan 8.240 nan 0.000 0.467 76 Y N 0.558 120.916 120.300 0.097 0.000 2.200 76 Y HA 0.005 4.552 4.550 -0.006 0.000 0.290 76 Y C 2.333 178.378 175.900 0.241 0.000 1.137 76 Y CA 0.627 58.856 58.100 0.215 0.000 1.163 76 Y CB -0.179 38.362 38.460 0.134 0.000 0.988 76 Y HN 0.188 nan 8.280 nan 0.000 0.518 77 I N -0.540 120.182 120.570 0.252 0.000 2.252 77 I HA -0.323 3.844 4.170 -0.005 0.000 0.245 77 I C 2.442 178.611 176.117 0.086 0.000 1.102 77 I CA 1.713 63.106 61.300 0.156 0.000 1.385 77 I CB -0.501 37.538 38.000 0.066 0.000 1.064 77 I HN 0.291 nan 8.210 nan 0.000 0.414 78 H N 0.661 119.685 119.070 -0.077 0.000 2.289 78 H HA -0.237 4.316 4.556 -0.006 0.000 0.296 78 H C 2.319 177.510 175.328 -0.229 0.000 1.091 78 H CA 2.148 58.064 56.048 -0.219 0.000 1.274 78 H CB -0.054 29.470 29.762 -0.397 0.000 1.364 78 H HN 0.311 nan 8.280 nan 0.000 0.490 79 H N -1.163 117.957 119.070 0.084 0.000 2.470 79 H HA 0.031 4.584 4.556 -0.005 0.000 0.289 79 H C 2.388 177.652 175.328 -0.106 0.000 1.033 79 H CA 0.910 56.972 56.048 0.024 0.000 1.331 79 H CB -0.462 29.432 29.762 0.220 0.000 1.414 79 H HN 0.615 nan 8.280 nan 0.000 0.545 80 G N 0.495 109.353 108.800 0.097 0.000 2.418 80 G HA2 -0.177 3.780 3.960 -0.005 0.000 0.217 80 G HA3 -0.177 3.780 3.960 -0.005 0.000 0.217 80 G C 1.889 176.683 174.900 -0.177 0.000 1.158 80 G CA 0.953 45.970 45.100 -0.139 0.000 0.771 80 G HN 0.256 nan 8.290 nan 0.000 0.545 81 V N 0.611 120.451 119.914 -0.123 0.000 2.379 81 V HA -0.093 4.024 4.120 -0.005 0.000 0.245 81 V C 2.737 178.719 176.094 -0.187 0.000 1.044 81 V CA 1.912 64.126 62.300 -0.143 0.000 1.036 81 V CB -0.453 31.289 31.823 -0.135 0.000 0.664 81 V HN 0.398 nan 8.190 nan 0.000 0.453 82 R N 0.882 121.229 120.500 -0.254 0.000 2.083 82 R HA -0.203 4.134 4.340 -0.005 0.000 0.237 82 R C 2.248 178.457 176.300 -0.152 0.000 1.137 82 R CA 2.276 58.239 56.100 -0.227 0.000 0.951 82 R CB -0.473 29.668 30.300 -0.266 0.000 0.851 82 R HN 0.672 nan 8.270 nan 0.000 0.434 83 T N -3.494 110.955 114.554 -0.175 0.000 3.100 83 T HA 0.190 4.537 4.350 -0.005 0.000 0.253 83 T C 1.240 175.825 174.700 -0.191 0.000 1.118 83 T CA 0.496 62.483 62.100 -0.187 0.000 1.058 83 T CB 0.470 69.174 68.868 -0.273 0.000 0.953 83 T HN 0.487 nan 8.240 nan 0.000 0.515 84 G N 1.752 110.444 108.800 -0.180 0.000 2.143 84 G HA2 -0.299 3.658 3.960 -0.005 0.000 0.248 84 G HA3 -0.299 3.658 3.960 -0.005 0.000 0.248 84 G C 0.702 175.509 174.900 -0.156 0.000 0.991 84 G CA 0.496 45.511 45.100 -0.141 0.000 0.689 84 G HN 0.578 nan 8.290 nan 0.000 0.522 85 K N -0.880 119.371 120.400 -0.249 0.000 2.361 85 K HA 0.292 4.609 4.320 -0.005 0.000 0.196 85 K C 0.700 177.234 176.600 -0.109 0.000 1.039 85 K CA 0.446 56.586 56.287 -0.246 0.000 1.001 85 K CB 0.530 32.692 32.500 -0.564 0.000 0.795 85 K HN 0.363 nan 8.250 nan 0.000 0.495 86 I N 1.564 122.081 120.570 -0.089 0.000 2.447 86 I HA 0.103 4.270 4.170 -0.005 0.000 0.287 86 I C -0.764 175.347 176.117 -0.010 0.000 1.023 86 I CA -0.869 60.435 61.300 0.006 0.000 1.083 86 I CB 1.621 39.666 38.000 0.076 0.000 1.245 86 I HN 0.017 nan 8.210 nan 0.000 0.434 87 D N 6.727 127.130 120.400 0.005 0.000 2.316 87 D HA 0.130 4.767 4.640 -0.005 0.000 0.245 87 D C 1.098 177.407 176.300 0.015 0.000 1.171 87 D CA -0.280 53.719 54.000 -0.001 0.000 0.856 87 D CB 1.524 42.324 40.800 -0.002 0.000 1.090 87 D HN 0.519 nan 8.370 nan 0.000 0.476 88 L N 3.729 124.957 121.223 0.009 0.000 2.042 88 L HA -0.223 4.114 4.340 -0.005 0.000 0.210 88 L C 1.770 178.657 176.870 0.028 0.000 1.076 88 L CA 1.391 56.244 54.840 0.022 0.000 0.749 88 L CB 0.128 42.194 42.059 0.010 0.000 0.893 88 L HN 0.416 nan 8.230 nan 0.000 0.432 89 E N -0.355 119.855 120.200 0.017 0.000 2.077 89 E HA -0.266 4.080 4.350 -0.005 0.000 0.193 89 E C 1.894 178.507 176.600 0.021 0.000 0.989 89 E CA 1.142 57.552 56.400 0.017 0.000 0.800 89 E CB -0.067 29.637 29.700 0.007 0.000 0.746 89 E HN 0.351 nan 8.360 nan 0.000 0.452 90 E N 0.197 120.409 120.200 0.020 0.000 2.106 90 E HA -0.125 4.222 4.350 -0.005 0.000 0.192 90 E C 1.803 178.429 176.600 0.044 0.000 0.984 90 E CA 0.508 56.921 56.400 0.021 0.000 0.806 90 E CB -0.254 29.455 29.700 0.015 0.000 0.750 90 E HN 0.214 nan 8.360 nan 0.000 0.458 91 L N 1.029 122.288 121.223 0.059 0.000 2.046 91 L HA -0.117 4.220 4.340 -0.005 0.000 0.208 91 L C 1.869 178.797 176.870 0.097 0.000 1.077 91 L CA 1.956 56.849 54.840 0.090 0.000 0.747 91 L CB -0.454 41.662 42.059 0.095 0.000 0.896 91 L HN 0.164 nan 8.230 nan 0.000 0.432 92 E N -0.839 119.405 120.200 0.075 0.000 2.077 92 E HA -0.251 4.096 4.350 -0.005 0.000 0.193 92 E C 2.296 178.937 176.600 0.069 0.000 0.989 92 E CA 1.059 57.502 56.400 0.072 0.000 0.800 92 E CB -0.203 29.529 29.700 0.053 0.000 0.746 92 E HN 0.428 nan 8.360 nan 0.000 0.452 93 R N 1.143 121.674 120.500 0.053 0.000 2.073 93 R HA -0.106 4.231 4.340 -0.005 0.000 0.234 93 R C 2.210 178.548 176.300 0.063 0.000 1.134 93 R CA 1.273 57.398 56.100 0.042 0.000 0.952 93 R CB 0.033 30.339 30.300 0.011 0.000 0.850 93 R HN 0.045 nan 8.270 nan 0.000 0.433 94 R N -0.664 119.879 120.500 0.073 0.000 2.115 94 R HA -0.050 4.286 4.340 -0.005 0.000 0.230 94 R C 2.175 178.608 176.300 0.222 0.000 1.111 94 R CA 1.727 57.894 56.100 0.112 0.000 0.976 94 R CB -0.232 30.156 30.300 0.147 0.000 0.870 94 R HN 0.270 nan 8.270 nan 0.000 0.445 95 T N 0.848 115.519 114.554 0.195 0.000 2.708 95 T HA -0.196 4.151 4.350 -0.005 0.000 0.266 95 T C 1.743 176.536 174.700 0.155 0.000 1.037 95 T CA 1.479 63.699 62.100 0.200 0.000 1.146 95 T CB -0.162 68.793 68.868 0.145 0.000 0.865 95 T HN 0.172 nan 8.240 nan 0.000 0.435 96 Q N 0.178 120.045 119.800 0.110 0.000 2.124 96 Q HA -0.123 4.214 4.340 -0.005 0.000 0.202 96 Q C 1.918 177.959 176.000 0.068 0.000 0.977 96 Q CA 1.500 57.348 55.803 0.074 0.000 0.850 96 Q CB -0.657 28.117 28.738 0.059 0.000 0.901 96 Q HN 0.687 nan 8.270 nan 0.000 0.429 97 Y N -0.436 119.829 120.300 -0.060 0.000 2.128 97 Y HA -0.263 4.286 4.550 -0.002 0.000 0.284 97 Y C 1.457 177.264 175.900 -0.155 0.000 1.154 97 Y CA 1.990 59.995 58.100 -0.159 0.000 1.149 97 Y CB -0.473 37.807 38.460 -0.300 0.000 0.976 97 Y HN 0.257 nan 8.280 nan 0.000 0.505 98 Y N -0.310 119.987 120.300 -0.004 0.000 2.509 98 Y HA -0.067 4.479 4.550 -0.007 0.000 0.293 98 Y C 2.488 178.334 175.900 -0.090 0.000 1.133 98 Y CA 0.575 58.622 58.100 -0.088 0.000 1.283 98 Y CB -0.062 38.426 38.460 0.047 0.000 1.001 98 Y HN 0.025 nan 8.280 nan 0.000 0.555 99 R N 0.274 120.813 120.500 0.064 0.000 2.062 99 R HA -0.125 4.212 4.340 -0.005 0.000 0.229 99 R C 1.804 178.087 176.300 -0.028 0.000 1.128 99 R CA 1.558 57.670 56.100 0.020 0.000 0.960 99 R CB -0.153 30.156 30.300 0.015 0.000 0.855 99 R HN 0.448 nan 8.270 nan 0.000 0.432 100 E N 0.082 120.237 120.200 -0.074 0.000 2.216 100 E HA -0.021 4.326 4.350 -0.005 0.000 0.192 100 E C 0.053 176.563 176.600 -0.149 0.000 0.988 100 E CA 0.560 56.900 56.400 -0.099 0.000 0.834 100 E CB 0.197 29.840 29.700 -0.095 0.000 0.772 100 E HN 0.289 nan 8.360 nan 0.000 0.479 101 N N 1.116 119.665 118.700 -0.252 0.000 2.791 101 N HA 0.096 4.833 4.740 -0.005 0.000 0.265 101 N C -2.233 173.219 175.510 -0.096 0.000 1.580 101 N CA -0.828 52.067 53.050 -0.258 0.000 0.809 101 N CB 1.364 39.519 38.487 -0.552 0.000 1.178 101 N HN 0.045 nan 8.380 nan 0.000 0.499 102 P HA -0.099 nan 4.420 nan 0.000 0.219 102 P C 0.228 177.572 177.300 0.073 0.000 1.146 102 P CA 1.283 64.418 63.100 0.060 0.000 0.808 102 P CB 0.489 32.204 31.700 0.025 0.000 0.779 103 D N -0.571 119.858 120.400 0.049 0.000 2.340 103 D HA 0.205 4.842 4.640 -0.005 0.000 0.217 103 D C 0.844 177.200 176.300 0.094 0.000 1.081 103 D CA -0.053 53.982 54.000 0.058 0.000 0.842 103 D CB -0.066 40.756 40.800 0.035 0.000 0.934 103 D HN 0.119 nan 8.370 nan 0.000 0.511 104 A N 2.487 125.387 122.820 0.134 0.000 2.483 104 A HA 0.320 4.637 4.320 -0.005 0.000 0.238 104 A C -1.805 175.961 177.584 0.302 0.000 1.070 104 A CA -0.745 51.410 52.037 0.196 0.000 0.770 104 A CB -0.085 18.997 19.000 0.138 0.000 1.008 104 A HN -0.012 nan 8.150 nan 0.000 0.497 105 P HA 0.290 nan 4.420 nan 0.000 0.274 105 P C -0.508 176.967 177.300 0.292 0.000 1.237 105 P CA -0.218 63.013 63.100 0.217 0.000 0.793 105 P CB 0.576 32.370 31.700 0.156 0.000 0.977 106 L N 1.845 123.192 121.223 0.206 0.000 2.456 106 L HA 0.334 4.670 4.340 -0.005 0.000 0.257 106 L C -1.698 175.289 176.870 0.196 0.000 1.162 106 L CA -1.954 53.005 54.840 0.198 0.000 0.808 106 L CB -0.351 41.775 42.059 0.113 0.000 1.136 106 L HN 0.300 nan 8.230 nan 0.000 0.466 107 P HA 0.034 nan 4.420 nan 0.000 0.269 107 P C -0.923 176.510 177.300 0.222 0.000 1.209 107 P CA -0.293 62.896 63.100 0.150 0.000 0.776 107 P CB 0.340 32.099 31.700 0.099 0.000 0.876 108 E N 3.135 123.432 120.200 0.161 0.000 2.384 108 E HA 0.069 4.416 4.350 -0.005 0.000 0.266 108 E C 0.321 177.042 176.600 0.202 0.000 1.012 108 E CA 0.624 57.106 56.400 0.137 0.000 0.901 108 E CB 0.215 29.954 29.700 0.064 0.000 0.967 108 E HN 0.649 nan 8.360 nan 0.000 0.435 109 H N -0.445 118.636 119.070 0.019 0.000 3.042 109 H HA 0.300 4.853 4.556 -0.005 0.000 0.346 109 H C -0.881 174.452 175.328 0.009 0.000 1.294 109 H CA -1.038 55.017 56.048 0.012 0.000 1.141 109 H CB 0.790 30.559 29.762 0.011 0.000 1.872 109 H HN 0.490 nan 8.280 nan 0.000 0.541 110 E N 1.773 121.997 120.200 0.040 0.000 2.277 110 E HA 0.263 4.610 4.350 -0.005 0.000 0.274 110 E C -0.574 176.042 176.600 0.027 0.000 1.022 110 E CA -1.019 55.369 56.400 -0.020 0.000 0.853 110 E CB 1.397 31.103 29.700 0.011 0.000 1.086 110 E HN 0.377 nan 8.360 nan 0.000 0.397 111 Q N 1.815 121.606 119.800 -0.015 0.000 2.354 111 Q HA 0.254 4.590 4.340 -0.005 0.000 0.244 111 Q C -0.699 175.322 176.000 0.036 0.000 0.969 111 Q CA 0.020 55.840 55.803 0.029 0.000 0.885 111 Q CB 1.123 29.862 28.738 0.002 0.000 1.241 111 Q HN 0.488 nan 8.270 nan 0.000 0.461 112 K N 2.558 122.985 120.400 0.045 0.000 2.535 112 K HA 0.280 4.597 4.320 -0.005 0.000 0.253 112 K C -1.919 174.701 176.600 0.034 0.000 0.953 112 K CA -1.689 54.618 56.287 0.033 0.000 0.863 112 K CB 1.754 34.270 32.500 0.026 0.000 1.111 112 K HN 0.148 nan 8.250 nan 0.000 0.431 113 P HA -0.268 nan 4.420 nan 0.000 0.216 113 P C 1.081 178.409 177.300 0.048 0.000 1.150 113 P CA 1.158 64.280 63.100 0.037 0.000 0.837 113 P CB 0.296 32.014 31.700 0.029 0.000 0.786 114 E N 0.286 120.512 120.200 0.043 0.000 2.153 114 E HA -0.163 4.184 4.350 -0.005 0.000 0.194 114 E C 1.868 178.518 176.600 0.084 0.000 0.988 114 E CA 1.190 57.624 56.400 0.056 0.000 0.811 114 E CB -1.279 28.440 29.700 0.032 0.000 0.746 114 E HN 0.299 nan 8.360 nan 0.000 0.466 115 L N 0.252 121.512 121.223 0.060 0.000 2.156 115 L HA -0.088 4.249 4.340 -0.005 0.000 0.208 115 L C 2.583 179.529 176.870 0.128 0.000 1.095 115 L CA 0.444 55.330 54.840 0.075 0.000 0.770 115 L CB -0.304 41.769 42.059 0.023 0.000 0.914 115 L HN 0.093 nan 8.230 nan 0.000 0.439 116 I N 0.031 120.658 120.570 0.094 0.000 2.353 116 I HA -0.187 3.980 4.170 -0.005 0.000 0.248 116 I C 2.379 178.555 176.117 0.099 0.000 1.119 116 I CA 1.328 62.681 61.300 0.088 0.000 1.417 116 I CB -0.966 37.074 38.000 0.067 0.000 1.078 116 I HN 0.322 nan 8.210 nan 0.000 0.421 117 E N 0.377 120.640 120.200 0.104 0.000 2.077 117 E HA -0.256 4.091 4.350 -0.005 0.000 0.193 117 E C 2.160 178.828 176.600 0.113 0.000 0.989 117 E CA 1.236 57.694 56.400 0.097 0.000 0.800 117 E CB -0.305 29.450 29.700 0.091 0.000 0.746 117 E HN 0.364 nan 8.360 nan 0.000 0.452 118 F N 1.293 121.249 119.950 0.009 0.000 2.102 118 F HA -0.225 4.299 4.527 -0.005 0.000 0.298 118 F C 2.139 177.930 175.800 -0.016 0.000 1.105 118 F CA 1.071 59.070 58.000 -0.002 0.000 1.239 118 F CB -0.263 38.730 39.000 -0.011 0.000 0.991 118 F HN -0.207 nan 8.300 nan 0.000 0.474 119 V N 0.996 120.952 119.914 0.071 0.000 2.255 119 V HA -0.361 3.756 4.120 -0.005 0.000 0.247 119 V C 2.244 178.279 176.094 -0.098 0.000 1.051 119 V CA 2.295 64.573 62.300 -0.036 0.000 1.018 119 V CB -0.826 31.027 31.823 0.051 0.000 0.641 119 V HN 0.371 nan 8.190 nan 0.000 0.445 120 N N -0.103 118.595 118.700 -0.003 0.000 2.120 120 N HA -0.186 4.551 4.740 -0.005 0.000 0.188 120 N C 1.918 177.449 175.510 0.035 0.000 1.024 120 N CA 1.454 54.549 53.050 0.075 0.000 0.852 120 N CB -0.360 38.208 38.487 0.135 0.000 1.003 120 N HN 0.600 nan 8.380 nan 0.000 0.424 121 Q N 0.255 120.021 119.800 -0.056 0.000 2.079 121 Q HA 0.036 4.373 4.340 -0.005 0.000 0.200 121 Q C 2.092 177.974 176.000 -0.197 0.000 0.974 121 Q CA 1.450 57.198 55.803 -0.091 0.000 0.840 121 Q CB -0.125 28.550 28.738 -0.105 0.000 0.898 121 Q HN 0.393 nan 8.270 nan 0.000 0.430 122 A N 0.329 122.914 122.820 -0.391 0.000 1.873 122 A HA -0.125 4.192 4.320 -0.005 0.000 0.215 122 A C 2.336 179.747 177.584 -0.288 0.000 1.186 122 A CA 1.258 53.031 52.037 -0.440 0.000 0.616 122 A CB -0.691 17.888 19.000 -0.702 0.000 0.823 122 A HN 0.197 nan 8.150 nan 0.000 0.442 123 V N -1.516 118.220 119.914 -0.296 0.000 2.261 123 V HA -0.257 3.860 4.120 -0.005 0.000 0.246 123 V C 2.340 178.169 176.094 -0.442 0.000 1.047 123 V CA 2.037 64.104 62.300 -0.388 0.000 1.015 123 V CB -0.954 30.538 31.823 -0.551 0.000 0.642 123 V HN 0.673 nan 8.190 nan 0.000 0.446 124 Y N 0.478 120.751 120.300 -0.043 0.000 2.490 124 Y HA 0.264 4.811 4.550 -0.005 0.000 0.285 124 Y C 2.332 178.211 175.900 -0.035 0.000 1.117 124 Y CA 0.709 58.792 58.100 -0.028 0.000 1.262 124 Y CB -0.563 37.885 38.460 -0.019 0.000 1.043 124 Y HN 0.240 nan 8.280 nan 0.000 0.553 125 G N -0.927 107.900 108.800 0.043 0.000 2.656 125 G HA2 0.401 4.358 3.960 -0.005 0.000 0.211 125 G HA3 0.401 4.358 3.960 -0.005 0.000 0.211 125 G C 0.787 175.672 174.900 -0.026 0.000 1.137 125 G CA 0.396 45.502 45.100 0.010 0.000 0.802 125 G HN 0.585 nan 8.290 nan 0.000 0.527 126 G N -0.529 108.227 108.800 -0.073 0.000 2.828 126 G HA2 -0.120 3.837 3.960 -0.005 0.000 0.463 126 G HA3 -0.120 3.837 3.960 -0.005 0.000 0.463 126 G C -0.343 174.498 174.900 -0.098 0.000 1.394 126 G CA -0.335 44.717 45.100 -0.081 0.000 0.862 126 G HN 0.733 nan 8.290 nan 0.000 0.540 127 L N 1.798 122.968 121.223 -0.088 0.000 2.556 127 L HA 0.308 4.644 4.340 -0.005 0.000 0.243 127 L C -1.509 175.361 176.870 0.001 0.000 1.331 127 L CA -1.362 53.434 54.840 -0.074 0.000 0.927 127 L CB 1.130 43.075 42.059 -0.191 0.000 1.219 127 L HN 0.572 nan 8.230 nan 0.000 0.490 128 P HA 0.038 nan 4.420 nan 0.000 0.262 128 P C 0.387 177.737 177.300 0.083 0.000 1.182 128 P CA -0.015 63.118 63.100 0.055 0.000 0.761 128 P CB 1.857 33.575 31.700 0.030 0.000 0.795 129 A N 2.619 125.530 122.820 0.152 0.000 2.308 129 A HA 0.148 4.465 4.320 -0.005 0.000 0.217 129 A C 1.056 178.713 177.584 0.121 0.000 1.216 129 A CA 0.044 52.203 52.037 0.204 0.000 0.864 129 A CB -0.412 18.781 19.000 0.321 0.000 0.902 129 A HN 0.673 nan 8.150 nan 0.000 0.499 130 S N 0.869 116.513 115.700 -0.093 0.000 2.562 130 S HA 0.591 5.058 4.470 -0.005 0.000 0.281 130 S C -0.008 174.416 174.600 -0.293 0.000 1.333 130 S CA -0.359 57.486 58.200 -0.592 0.000 1.052 130 S CB 1.031 63.891 63.200 -0.567 0.000 0.884 130 S HN 0.367 nan 8.310 nan 0.000 0.506 131 R N 0.940 121.253 120.500 -0.313 0.000 2.799 131 R HA 0.481 4.818 4.340 -0.005 0.000 0.270 131 R C -1.002 175.206 176.300 -0.153 0.000 1.010 131 R CA -0.762 55.245 56.100 -0.155 0.000 0.916 131 R CB 1.203 31.456 30.300 -0.080 0.000 1.228 131 R HN 0.690 nan 8.270 nan 0.000 0.469 132 E N 1.619 121.763 120.200 -0.094 0.000 2.216 132 E HA 0.408 4.755 4.350 -0.005 0.000 0.279 132 E C -0.147 176.413 176.600 -0.066 0.000 0.997 132 E CA -0.601 55.757 56.400 -0.070 0.000 0.817 132 E CB 1.948 31.624 29.700 -0.040 0.000 1.096 132 E HN 0.409 nan 8.360 nan 0.000 0.393 133 V N -0.935 118.937 119.914 -0.070 0.000 3.001 133 V HA 0.410 4.527 4.120 -0.005 0.000 0.314 133 V C 0.481 176.568 176.094 -0.012 0.000 1.099 133 V CA -0.788 61.471 62.300 -0.068 0.000 0.989 133 V CB 2.071 33.798 31.823 -0.159 0.000 1.040 133 V HN 0.443 nan 8.190 nan 0.000 0.434 134 D N 0.644 121.042 120.400 -0.004 0.000 2.249 134 D HA -0.005 4.632 4.640 -0.005 0.000 0.205 134 D C 0.981 177.303 176.300 0.037 0.000 0.962 134 D CA 0.774 54.783 54.000 0.015 0.000 0.860 134 D CB 0.359 41.163 40.800 0.005 0.000 0.955 134 D HN 0.761 nan 8.370 nan 0.000 0.505 135 R N 2.028 122.560 120.500 0.054 0.000 2.410 135 R HA 0.375 4.711 4.340 -0.005 0.000 0.288 135 R C -2.606 173.813 176.300 0.198 0.000 1.051 135 R CA -1.309 54.843 56.100 0.086 0.000 1.021 135 R CB 0.537 30.878 30.300 0.069 0.000 1.032 135 R HN -0.162 nan 8.270 nan 0.000 0.481 136 P HA 0.233 nan 4.420 nan 0.000 0.278 136 P C -2.544 174.628 177.300 -0.214 0.000 1.258 136 P CA -1.894 61.197 63.100 -0.014 0.000 0.811 136 P CB 0.427 32.089 31.700 -0.063 0.000 1.063 137 P HA 0.084 nan 4.420 nan 0.000 0.271 137 P C 0.558 177.624 177.300 -0.389 0.000 1.216 137 P CA 0.039 62.657 63.100 -0.804 0.000 0.771 137 P CB 1.088 32.095 31.700 -1.154 0.000 0.864 138 K N 2.277 122.461 120.400 -0.359 0.000 2.228 138 K HA 0.027 4.344 4.320 -0.005 0.000 0.202 138 K C 0.122 176.215 176.600 -0.845 0.000 1.051 138 K CA 0.801 56.702 56.287 -0.644 0.000 0.960 138 K CB 0.019 31.973 32.500 -0.910 0.000 0.743 138 K HN 0.397 nan 8.250 nan 0.000 0.458 139 F N 0.517 120.373 119.950 -0.155 0.000 2.594 139 F HA 0.380 4.904 4.527 -0.005 0.000 0.335 139 F C -0.252 175.471 175.800 -0.128 0.000 1.058 139 F CA -1.128 56.711 58.000 -0.268 0.000 0.981 139 F CB 1.558 40.171 39.000 -0.645 0.000 1.289 139 F HN -0.224 nan 8.300 nan 0.000 0.490 140 K N -0.735 119.724 120.400 0.099 0.000 2.522 140 K HA 0.431 4.748 4.320 -0.005 0.000 0.275 140 K C -1.521 175.114 176.600 0.058 0.000 1.006 140 K CA -1.080 55.255 56.287 0.080 0.000 0.890 140 K CB 1.560 34.074 32.500 0.024 0.000 1.475 140 K HN 0.569 nan 8.250 nan 0.000 0.441 141 E N 0.003 120.241 120.200 0.063 0.000 2.529 141 E HA 0.068 4.415 4.350 -0.005 0.000 0.259 141 E C 0.629 177.233 176.600 0.006 0.000 0.966 141 E CA 1.657 58.078 56.400 0.035 0.000 0.937 141 E CB 0.234 29.957 29.700 0.037 0.000 0.923 141 E HN 0.894 nan 8.360 nan 0.000 0.468 142 G N 3.385 112.175 108.800 -0.016 0.000 2.258 142 G HA2 -0.225 3.732 3.960 -0.005 0.000 0.233 142 G HA3 -0.225 3.732 3.960 -0.005 0.000 0.233 142 G C -0.112 174.759 174.900 -0.049 0.000 1.006 142 G CA -0.087 44.995 45.100 -0.029 0.000 0.620 142 G HN 0.578 nan 8.290 nan 0.000 0.511 143 D N 0.876 121.243 120.400 -0.055 0.000 2.424 143 D HA 0.420 5.057 4.640 -0.005 0.000 0.244 143 D C 0.605 176.822 176.300 -0.138 0.000 1.134 143 D CA 0.181 54.137 54.000 -0.073 0.000 0.881 143 D CB 1.653 42.423 40.800 -0.049 0.000 1.191 143 D HN 0.213 nan 8.370 nan 0.000 0.445 144 V N 3.441 123.281 119.914 -0.123 0.000 2.406 144 V HA 0.331 4.448 4.120 -0.005 0.000 0.272 144 V C 0.522 176.507 176.094 -0.181 0.000 1.043 144 V CA -0.524 61.687 62.300 -0.147 0.000 0.915 144 V CB 1.110 32.874 31.823 -0.099 0.000 0.988 144 V HN 0.380 nan 8.190 nan 0.000 0.466 145 V N 2.911 122.681 119.914 -0.240 0.000 3.074 145 V HA 0.750 4.867 4.120 -0.005 0.000 0.314 145 V C -0.485 175.525 176.094 -0.141 0.000 1.117 145 V CA -1.201 60.938 62.300 -0.269 0.000 1.014 145 V CB 2.119 33.642 31.823 -0.498 0.000 1.057 145 V HN 0.839 nan 8.190 nan 0.000 0.438 146 R N 1.434 121.879 120.500 -0.091 0.000 2.494 146 R HA 0.533 4.870 4.340 -0.005 0.000 0.305 146 R C -1.605 174.738 176.300 0.071 0.000 0.959 146 R CA -0.660 55.455 56.100 0.024 0.000 0.864 146 R CB 1.668 31.972 30.300 0.007 0.000 1.159 146 R HN 0.833 nan 8.270 nan 0.000 0.446 147 F N 2.640 122.613 119.950 0.038 0.000 2.443 147 F HA 0.142 4.666 4.527 -0.005 0.000 0.353 147 F C 0.693 176.476 175.800 -0.027 0.000 1.101 147 F CA 0.561 58.577 58.000 0.026 0.000 1.226 147 F CB 1.350 40.334 39.000 -0.026 0.000 1.140 147 F HN 0.538 nan 8.300 nan 0.000 0.557 148 S N 2.539 118.148 115.700 -0.152 0.000 2.563 148 S HA 0.002 4.468 4.470 -0.005 0.000 0.284 148 S C 1.037 175.695 174.600 0.097 0.000 1.331 148 S CA 0.115 58.287 58.200 -0.047 0.000 1.047 148 S CB 0.455 63.561 63.200 -0.157 0.000 0.859 148 S HN 0.834 nan 8.310 nan 0.000 0.514 149 T N 1.901 116.480 114.554 0.041 0.000 3.145 149 T HA 0.522 4.869 4.350 -0.005 0.000 0.255 149 T C 0.525 175.231 174.700 0.009 0.000 1.039 149 T CA 0.049 62.166 62.100 0.028 0.000 0.928 149 T CB -0.164 68.710 68.868 0.010 0.000 1.029 149 T HN 0.779 nan 8.240 nan 0.000 0.554 150 A N 1.946 124.768 122.820 0.003 0.000 2.466 150 A HA 0.531 4.847 4.320 -0.005 0.000 0.238 150 A C 0.794 178.370 177.584 -0.014 0.000 1.074 150 A CA -0.190 51.844 52.037 -0.005 0.000 0.774 150 A CB 0.073 19.070 19.000 -0.006 0.000 1.015 150 A HN 0.803 nan 8.150 nan 0.000 0.498 151 S N 1.871 117.564 115.700 -0.012 0.000 2.235 151 S HA 0.453 4.920 4.470 -0.005 0.000 0.152 151 S C -2.416 172.177 174.600 -0.012 0.000 1.649 151 S CA -1.006 57.185 58.200 -0.015 0.000 1.277 151 S CB 0.155 63.350 63.200 -0.008 0.000 1.299 151 S HN 0.678 nan 8.310 nan 0.000 0.388 152 P HA 0.180 nan 4.420 nan 0.000 0.266 152 P C 0.079 177.371 177.300 -0.015 0.000 1.195 152 P CA -0.167 62.915 63.100 -0.030 0.000 0.768 152 P CB 0.948 32.607 31.700 -0.068 0.000 0.838 153 K N 1.071 121.474 120.400 0.006 0.000 2.365 153 K HA 0.100 4.417 4.320 -0.005 0.000 0.197 153 K C 1.457 178.103 176.600 0.077 0.000 1.042 153 K CA 0.539 56.855 56.287 0.048 0.000 0.987 153 K CB 0.065 32.598 32.500 0.056 0.000 0.779 153 K HN 0.604 nan 8.250 nan 0.000 0.484 154 G N -0.103 108.678 108.800 -0.032 0.000 2.531 154 G HA2 0.031 3.988 3.960 -0.005 0.000 0.281 154 G HA3 0.031 3.988 3.960 -0.005 0.000 0.281 154 G C -1.050 173.532 174.900 -0.530 0.000 1.382 154 G CA -0.469 44.491 45.100 -0.234 0.000 1.045 154 G HN 0.185 nan 8.290 nan 0.000 0.533 155 H N -0.670 117.632 119.070 -1.280 0.000 2.815 155 H HA 0.524 5.077 4.556 -0.005 0.000 0.350 155 H C 0.179 175.270 175.328 -0.395 0.000 1.080 155 H CA 0.923 56.448 56.048 -0.872 0.000 1.433 155 H CB 0.687 29.895 29.762 -0.923 0.000 1.432 155 H HN 0.674 nan 8.280 nan 0.000 0.592 156 A N 4.206 126.495 122.820 -0.884 0.000 2.586 156 A HA 0.473 4.789 4.320 -0.005 0.000 0.291 156 A C -1.002 176.334 177.584 -0.413 0.000 1.062 156 A CA -0.985 50.719 52.037 -0.555 0.000 0.666 156 A CB 1.322 20.163 19.000 -0.264 0.000 1.281 156 A HN 0.662 nan 8.150 nan 0.000 0.421 157 R N 0.878 121.356 120.500 -0.036 0.000 3.220 157 R HA 0.264 4.601 4.340 -0.005 0.000 0.324 157 R C -0.761 175.796 176.300 0.430 0.000 1.283 157 R CA -0.047 56.214 56.100 0.269 0.000 1.387 157 R CB 0.066 30.648 30.300 0.471 0.000 1.413 157 R HN 0.573 nan 8.270 nan 0.000 0.610 158 R N 0.520 121.104 120.500 0.139 0.000 2.664 158 R HA 0.361 4.698 4.340 -0.005 0.000 0.281 158 R C -0.198 176.037 176.300 -0.108 0.000 1.383 158 R CA -0.366 55.758 56.100 0.040 0.000 1.563 158 R CB 1.410 31.664 30.300 -0.076 0.000 1.131 158 R HN 0.188 nan 8.270 nan 0.000 0.599 159 A N 1.751 124.481 122.820 -0.151 0.000 2.567 159 A HA -0.024 4.293 4.320 -0.005 0.000 0.240 159 A C 1.120 178.447 177.584 -0.429 0.000 1.053 159 A CA 0.027 51.921 52.037 -0.238 0.000 0.755 159 A CB 0.239 19.103 19.000 -0.228 0.000 0.978 159 A HN 0.770 nan 8.150 nan 0.000 0.507 160 R N 1.150 121.523 120.500 -0.212 0.000 2.139 160 R HA -0.236 4.101 4.340 -0.005 0.000 0.243 160 R C 1.646 177.798 176.300 -0.247 0.000 1.145 160 R CA 2.318 58.304 56.100 -0.190 0.000 0.976 160 R CB -0.512 29.740 30.300 -0.081 0.000 0.866 160 R HN 1.047 nan 8.270 nan 0.000 0.449 161 Y N -0.614 119.503 120.300 -0.304 0.000 2.497 161 Y HA -0.065 4.482 4.550 -0.005 0.000 0.292 161 Y C 1.617 177.118 175.900 -0.665 0.000 1.137 161 Y CA 0.656 58.529 58.100 -0.379 0.000 1.285 161 Y CB -0.208 38.132 38.460 -0.199 0.000 0.991 161 Y HN -0.088 nan 8.280 nan 0.000 0.556 162 V N -1.778 117.358 119.914 -1.297 0.000 3.661 162 V HA 0.315 4.431 4.120 -0.005 0.000 0.271 162 V C 0.889 176.325 176.094 -1.098 0.000 1.315 162 V CA -0.546 60.830 62.300 -1.541 0.000 1.072 162 V CB -0.525 29.908 31.823 -2.316 0.000 0.830 162 V HN 0.147 nan 8.190 nan 0.000 0.443 163 R N 1.622 121.668 120.500 -0.757 0.000 2.522 163 R HA 0.401 4.738 4.340 -0.005 0.000 0.284 163 R C 1.468 177.677 176.300 -0.152 0.000 1.032 163 R CA 0.897 56.825 56.100 -0.286 0.000 1.049 163 R CB 0.153 30.355 30.300 -0.163 0.000 0.956 163 R HN 0.698 nan 8.270 nan 0.000 0.422 164 G N 1.784 110.591 108.800 0.011 0.000 2.189 164 G HA2 -0.274 3.682 3.960 -0.005 0.000 0.267 164 G HA3 -0.274 3.682 3.960 -0.005 0.000 0.267 164 G C -0.025 174.865 174.900 -0.017 0.000 0.975 164 G CA 0.194 45.294 45.100 0.001 0.000 0.644 164 G HN 0.414 nan 8.290 nan 0.000 0.537 165 K N 0.900 121.265 120.400 -0.058 0.000 2.144 165 K HA 0.572 4.889 4.320 -0.005 0.000 0.270 165 K C 0.228 176.949 176.600 0.201 0.000 1.005 165 K CA -0.166 56.103 56.287 -0.030 0.000 0.932 165 K CB 1.105 33.440 32.500 -0.275 0.000 1.021 165 K HN 0.111 nan 8.250 nan 0.000 0.462 166 T N 0.831 115.483 114.554 0.163 0.000 2.799 166 T HA 0.601 4.948 4.350 -0.005 0.000 0.286 166 T C 0.214 174.935 174.700 0.034 0.000 0.973 166 T CA -0.550 61.611 62.100 0.101 0.000 1.035 166 T CB 1.455 70.329 68.868 0.009 0.000 0.932 166 T HN 0.683 nan 8.240 nan 0.000 0.469 167 G N 1.226 109.876 108.800 -0.251 0.000 2.866 167 G HA2 0.655 4.611 3.960 -0.005 0.000 0.289 167 G HA3 0.655 4.611 3.960 -0.005 0.000 0.289 167 G C -1.246 173.377 174.900 -0.462 0.000 1.396 167 G CA -0.653 44.053 45.100 -0.658 0.000 0.848 167 G HN 0.596 nan 8.290 nan 0.000 0.515 168 T N 0.391 114.671 114.554 -0.457 0.000 2.807 168 T HA 0.465 4.812 4.350 -0.005 0.000 0.279 168 T C 0.004 174.548 174.700 -0.259 0.000 0.993 168 T CA -0.291 61.635 62.100 -0.289 0.000 0.970 168 T CB 1.756 70.507 68.868 -0.196 0.000 0.950 168 T HN 0.407 nan 8.240 nan 0.000 0.441 169 V N 4.274 124.069 119.914 -0.198 0.000 2.485 169 V HA 0.032 4.149 4.120 -0.005 0.000 0.287 169 V C 1.244 177.318 176.094 -0.032 0.000 1.022 169 V CA 0.306 62.537 62.300 -0.116 0.000 1.067 169 V CB 0.815 32.567 31.823 -0.119 0.000 0.967 169 V HN 0.840 nan 8.190 nan 0.000 0.479 170 V N 4.268 124.197 119.914 0.024 0.000 2.795 170 V HA 0.195 4.312 4.120 -0.005 0.000 0.243 170 V C 0.676 176.805 176.094 0.058 0.000 1.069 170 V CA 1.138 63.485 62.300 0.078 0.000 1.089 170 V CB 0.157 32.102 31.823 0.203 0.000 0.756 170 V HN 0.902 nan 8.190 nan 0.000 0.471 171 K N -0.621 119.796 120.400 0.029 0.000 2.572 171 K HA 0.295 4.612 4.320 -0.005 0.000 0.263 171 K C -1.662 174.837 176.600 -0.169 0.000 0.932 171 K CA -0.678 55.555 56.287 -0.091 0.000 0.838 171 K CB 1.692 34.064 32.500 -0.213 0.000 1.366 171 K HN 0.256 nan 8.250 nan 0.000 0.425 172 H N 2.620 121.564 119.070 -0.210 0.000 2.519 172 H HA 0.335 4.887 4.556 -0.005 0.000 0.316 172 H C -0.166 174.965 175.328 -0.328 0.000 1.065 172 H CA -0.092 55.801 56.048 -0.259 0.000 1.264 172 H CB 0.729 30.440 29.762 -0.084 0.000 1.413 172 H HN 0.594 nan 8.280 nan 0.000 0.465 173 H N 3.571 122.338 119.070 -0.505 0.000 2.586 173 H HA 0.267 4.820 4.556 -0.005 0.000 0.273 173 H C 1.094 176.237 175.328 -0.308 0.000 0.997 173 H CA 0.587 56.451 56.048 -0.307 0.000 1.177 173 H CB 0.446 30.130 29.762 -0.129 0.000 1.471 173 H HN 0.921 nan 8.280 nan 0.000 0.538 174 G N 0.513 108.891 108.800 -0.703 0.000 2.549 174 G HA2 0.025 3.982 3.960 -0.005 0.000 0.404 174 G HA3 0.025 3.982 3.960 -0.005 0.000 0.404 174 G C -0.754 174.197 174.900 0.086 0.000 1.292 174 G CA -0.473 44.499 45.100 -0.214 0.000 0.935 174 G HN 0.508 nan 8.290 nan 0.000 0.512 175 A N -0.601 122.190 122.820 -0.049 0.000 2.304 175 A HA 0.911 5.228 4.320 -0.005 0.000 0.301 175 A C -0.750 176.690 177.584 -0.239 0.000 1.132 175 A CA -0.083 51.887 52.037 -0.112 0.000 0.819 175 A CB 0.828 19.633 19.000 -0.325 0.000 1.094 175 A HN 1.472 nan 8.150 nan 0.000 0.492 176 Y N -0.296 120.061 120.300 0.095 0.000 2.644 176 Y HA 0.436 4.983 4.550 -0.005 0.000 0.338 176 Y C 0.304 176.381 175.900 0.295 0.000 1.119 176 Y CA -0.874 57.344 58.100 0.197 0.000 1.060 176 Y CB 1.197 39.813 38.460 0.259 0.000 1.294 176 Y HN 0.589 nan 8.280 nan 0.000 0.472 177 I N 2.220 123.036 120.570 0.411 0.000 2.826 177 I HA -0.212 3.955 4.170 -0.005 0.000 0.295 177 I C -0.619 175.671 176.117 0.289 0.000 1.213 177 I CA 0.611 62.081 61.300 0.283 0.000 1.436 177 I CB 0.057 38.190 38.000 0.221 0.000 1.348 177 I HN 0.426 nan 8.210 nan 0.000 0.570 178 Y N 9.966 130.237 120.300 -0.049 0.000 2.383 178 Y HA 0.286 4.833 4.550 -0.005 0.000 0.344 178 Y C -1.917 173.771 175.900 -0.354 0.000 0.986 178 Y CA -2.905 54.979 58.100 -0.360 0.000 1.175 178 Y CB 0.941 39.287 38.460 -0.191 0.000 1.152 178 Y HN 0.393 nan 8.280 nan 0.000 0.511 179 P HA -0.151 nan 4.420 nan 0.000 0.215 179 P C 0.798 177.814 177.300 -0.473 0.000 1.153 179 P CA 1.915 64.729 63.100 -0.476 0.000 0.853 179 P CB 0.479 31.855 31.700 -0.540 0.000 0.788 180 D N -1.622 118.199 120.400 -0.965 0.000 2.265 180 D HA -0.121 4.516 4.640 -0.005 0.000 0.208 180 D C 1.799 177.849 176.300 -0.416 0.000 0.977 180 D CA 1.784 55.365 54.000 -0.699 0.000 0.871 180 D CB -0.683 39.652 40.800 -0.774 0.000 0.925 180 D HN 0.340 nan 8.370 nan 0.000 0.485 181 T N -2.709 111.624 114.554 -0.369 0.000 3.044 181 T HA 0.309 4.656 4.350 -0.005 0.000 0.237 181 T C 2.126 176.782 174.700 -0.074 0.000 1.001 181 T CA 0.487 62.521 62.100 -0.110 0.000 1.160 181 T CB -0.504 68.386 68.868 0.037 0.000 0.889 181 T HN 0.029 nan 8.240 nan 0.000 0.442 182 A N 2.046 124.823 122.820 -0.071 0.000 1.883 182 A HA 0.186 4.503 4.320 -0.005 0.000 0.217 182 A C 2.629 180.197 177.584 -0.028 0.000 1.186 182 A CA 1.903 53.925 52.037 -0.025 0.000 0.624 182 A CB -1.686 17.314 19.000 0.000 0.000 0.822 182 A HN 0.643 nan 8.150 nan 0.000 0.444 183 G N -1.049 107.722 108.800 -0.049 0.000 2.559 183 G HA2 -0.129 3.828 3.960 -0.005 0.000 0.216 183 G HA3 -0.129 3.828 3.960 -0.005 0.000 0.216 183 G C 0.952 175.818 174.900 -0.057 0.000 1.126 183 G CA 0.755 45.788 45.100 -0.111 0.000 0.778 183 G HN 0.546 nan 8.290 nan 0.000 0.543 184 N N 0.306 118.970 118.700 -0.059 0.000 2.238 184 N HA 0.140 4.877 4.740 -0.005 0.000 0.222 184 N C 1.401 176.940 175.510 0.048 0.000 1.133 184 N CA 0.597 53.639 53.050 -0.012 0.000 0.854 184 N CB 0.773 39.204 38.487 -0.093 0.000 1.041 184 N HN 0.294 nan 8.380 nan 0.000 0.510 185 G N 1.150 109.977 108.800 0.045 0.000 2.198 185 G HA2 -0.252 3.704 3.960 -0.005 0.000 0.260 185 G HA3 -0.252 3.704 3.960 -0.005 0.000 0.260 185 G C 0.507 175.419 174.900 0.020 0.000 1.025 185 G CA 0.082 45.205 45.100 0.038 0.000 0.769 185 G HN 0.394 nan 8.290 nan 0.000 0.507 186 L N -0.079 121.151 121.223 0.011 0.000 2.769 186 L HA 0.516 4.853 4.340 -0.005 0.000 0.240 186 L C 1.483 178.365 176.870 0.020 0.000 1.163 186 L CA 0.254 55.102 54.840 0.014 0.000 0.962 186 L CB -0.158 41.908 42.059 0.012 0.000 1.258 186 L HN 1.054 nan 8.230 nan 0.000 0.513 187 G N 0.422 109.232 108.800 0.017 0.000 2.712 187 G HA2 -0.199 3.758 3.960 -0.005 0.000 0.683 187 G HA3 -0.199 3.758 3.960 -0.005 0.000 0.683 187 G C 0.192 175.116 174.900 0.040 0.000 1.320 187 G CA -0.289 44.826 45.100 0.024 0.000 0.847 187 G HN 0.227 nan 8.290 nan 0.000 0.553 188 E N -0.786 119.443 120.200 0.048 0.000 2.047 188 E HA -0.053 4.293 4.350 -0.005 0.000 0.191 188 E C 1.564 178.225 176.600 0.101 0.000 0.987 188 E CA 1.118 57.561 56.400 0.072 0.000 0.799 188 E CB -0.234 29.505 29.700 0.065 0.000 0.752 188 E HN 1.010 nan 8.360 nan 0.000 0.449 189 C N 1.932 121.281 119.300 0.082 0.000 3.069 189 C HA -0.106 4.351 4.460 -0.005 0.000 0.249 189 C C -2.201 172.843 174.990 0.090 0.000 1.370 189 C CA -0.910 58.160 59.018 0.086 0.000 2.276 189 C CB -2.588 25.228 27.740 0.126 0.000 1.466 189 C HN 0.260 nan 8.230 nan 0.000 0.470 190 P HA 0.128 nan 4.420 nan 0.000 0.264 190 P C 0.367 177.658 177.300 -0.015 0.000 1.179 190 P CA 1.159 64.295 63.100 0.060 0.000 0.763 190 P CB 0.490 32.193 31.700 0.005 0.000 0.806 191 E N 1.325 121.560 120.200 0.059 0.000 2.340 191 E HA 0.253 4.600 4.350 -0.005 0.000 0.273 191 E C -0.279 176.383 176.600 0.102 0.000 0.891 191 E CA -0.686 55.713 56.400 -0.001 0.000 0.757 191 E CB 1.160 30.793 29.700 -0.112 0.000 1.231 191 E HN 0.530 nan 8.360 nan 0.000 0.439 192 H N 1.126 120.275 119.070 0.132 0.000 2.897 192 H HA 0.101 4.654 4.556 -0.005 0.000 0.347 192 H C -0.201 175.089 175.328 -0.063 0.000 1.068 192 H CA 0.213 56.304 56.048 0.072 0.000 1.426 192 H CB 0.712 30.505 29.762 0.051 0.000 1.410 192 H HN 0.163 nan 8.280 nan 0.000 0.597 193 L N 4.062 125.219 121.223 -0.111 0.000 2.346 193 L HA 0.359 4.696 4.340 -0.005 0.000 0.274 193 L C -1.530 175.107 176.870 -0.389 0.000 1.007 193 L CA -0.563 54.088 54.840 -0.315 0.000 0.818 193 L CB 0.992 42.812 42.059 -0.398 0.000 1.284 193 L HN 0.415 nan 8.230 nan 0.000 0.424 194 Y N 1.308 121.637 120.300 0.049 0.000 2.524 194 Y HA 0.552 5.098 4.550 -0.005 0.000 0.347 194 Y C -0.021 175.929 175.900 0.082 0.000 1.005 194 Y CA -0.913 57.230 58.100 0.072 0.000 1.025 194 Y CB 2.217 40.733 38.460 0.093 0.000 1.275 194 Y HN 0.441 nan 8.280 nan 0.000 0.460 195 T N 3.006 117.706 114.554 0.242 0.000 2.799 195 T HA 0.580 4.927 4.350 -0.005 0.000 0.286 195 T C -0.634 174.178 174.700 0.187 0.000 0.973 195 T CA -0.520 61.737 62.100 0.263 0.000 1.035 195 T CB 0.640 69.706 68.868 0.329 0.000 0.932 195 T HN 0.339 nan 8.240 nan 0.000 0.469 196 V N 4.032 124.041 119.914 0.159 0.000 2.604 196 V HA 0.520 4.637 4.120 -0.005 0.000 0.305 196 V C 0.165 176.074 176.094 -0.308 0.000 1.043 196 V CA -1.080 61.153 62.300 -0.111 0.000 0.888 196 V CB 1.910 33.626 31.823 -0.179 0.000 0.995 196 V HN 0.716 nan 8.190 nan 0.000 0.429 197 R N 3.404 123.572 120.500 -0.553 0.000 2.265 197 R HA 0.573 4.910 4.340 -0.005 0.000 0.319 197 R C -1.809 174.072 176.300 -0.698 0.000 1.006 197 R CA -0.284 55.373 56.100 -0.738 0.000 0.880 197 R CB 0.671 30.518 30.300 -0.756 0.000 1.077 197 R HN 0.553 nan 8.270 nan 0.000 0.454 198 F N 2.264 122.050 119.950 -0.272 0.000 2.493 198 F HA 0.233 4.757 4.527 -0.005 0.000 0.329 198 F C 0.736 176.442 175.800 -0.157 0.000 1.126 198 F CA -0.704 57.182 58.000 -0.190 0.000 0.937 198 F CB 2.152 41.035 39.000 -0.195 0.000 1.146 198 F HN 0.489 nan 8.300 nan 0.000 0.442 199 T N -0.575 113.999 114.554 0.033 0.000 2.860 199 T HA 0.403 4.750 4.350 -0.005 0.000 0.299 199 T C 1.166 175.880 174.700 0.024 0.000 1.045 199 T CA -0.215 61.899 62.100 0.024 0.000 1.071 199 T CB 1.555 70.429 68.868 0.010 0.000 0.985 199 T HN 0.730 nan 8.240 nan 0.000 0.537 200 A N 1.239 124.105 122.820 0.077 0.000 1.972 200 A HA -0.083 4.233 4.320 -0.005 0.000 0.219 200 A C 2.465 180.099 177.584 0.084 0.000 1.169 200 A CA 0.966 53.086 52.037 0.139 0.000 0.635 200 A CB -0.726 18.433 19.000 0.265 0.000 0.810 200 A HN 0.838 nan 8.150 nan 0.000 0.446 201 Q N -0.544 119.294 119.800 0.063 0.000 2.119 201 Q HA -0.190 4.147 4.340 -0.005 0.000 0.201 201 Q C 1.926 177.919 176.000 -0.013 0.000 0.972 201 Q CA 1.717 57.549 55.803 0.048 0.000 0.847 201 Q CB -0.346 28.415 28.738 0.039 0.000 0.903 201 Q HN 0.823 nan 8.270 nan 0.000 0.433 202 E N 0.984 121.156 120.200 -0.047 0.000 2.072 202 E HA -0.093 4.254 4.350 -0.005 0.000 0.191 202 E C 1.972 178.455 176.600 -0.195 0.000 0.985 202 E CA 0.882 57.237 56.400 -0.075 0.000 0.801 202 E CB -0.184 29.504 29.700 -0.020 0.000 0.750 202 E HN 0.302 nan 8.360 nan 0.000 0.452 203 L N -1.439 119.557 121.223 -0.378 0.000 2.095 203 L HA 0.000 4.337 4.340 -0.005 0.000 0.204 203 L C 1.659 178.064 176.870 -0.774 0.000 1.080 203 L CA 1.078 55.435 54.840 -0.803 0.000 0.759 203 L CB -0.321 40.925 42.059 -1.355 0.000 0.914 203 L HN 0.256 nan 8.230 nan 0.000 0.439 204 W N -0.787 120.512 121.300 -0.001 0.000 3.008 204 W HA 0.473 5.130 4.660 -0.005 0.000 0.355 204 W C 1.305 177.819 176.519 -0.009 0.000 1.095 204 W CA 0.155 57.493 57.345 -0.012 0.000 1.738 204 W CB 0.111 29.560 29.460 -0.019 0.000 1.091 204 W HN 0.186 nan 8.180 nan 0.000 0.574 205 G N 1.735 110.608 108.800 0.123 0.000 2.539 205 G HA2 -0.326 3.631 3.960 -0.005 0.000 0.256 205 G HA3 -0.326 3.631 3.960 -0.005 0.000 0.256 205 G C -1.633 173.327 174.900 0.100 0.000 1.233 205 G CA 0.015 45.166 45.100 0.085 0.000 0.936 205 G HN -0.023 nan 8.290 nan 0.000 0.571 206 P HA 0.061 nan 4.420 nan 0.000 0.219 206 P C 1.410 178.751 177.300 0.069 0.000 1.146 206 P CA 1.785 64.922 63.100 0.060 0.000 0.808 206 P CB -0.076 31.649 31.700 0.041 0.000 0.779 207 E N -0.665 119.586 120.200 0.085 0.000 2.418 207 E HA 0.074 4.421 4.350 -0.005 0.000 0.197 207 E C 1.336 177.986 176.600 0.084 0.000 1.026 207 E CA 0.235 56.673 56.400 0.063 0.000 0.862 207 E CB -0.825 28.899 29.700 0.040 0.000 0.799 207 E HN 0.175 nan 8.360 nan 0.000 0.518 208 G N 0.514 109.423 108.800 0.181 0.000 2.527 208 G HA2 0.005 3.961 3.960 -0.005 0.000 0.248 208 G HA3 0.005 3.961 3.960 -0.005 0.000 0.248 208 G C -0.358 174.629 174.900 0.146 0.000 1.231 208 G CA -0.601 44.653 45.100 0.257 0.000 0.838 208 G HN -0.002 nan 8.290 nan 0.000 0.570 209 D N 1.717 122.201 120.400 0.140 0.000 2.450 209 D HA 0.032 4.669 4.640 -0.005 0.000 0.247 209 D C -0.874 175.482 176.300 0.092 0.000 1.162 209 D CA -1.249 52.805 54.000 0.090 0.000 0.879 209 D CB 1.723 42.573 40.800 0.084 0.000 1.163 209 D HN 0.093 nan 8.370 nan 0.000 0.472 210 P HA -0.093 nan 4.420 nan 0.000 0.228 210 P C 0.280 177.613 177.300 0.056 0.000 1.151 210 P CA 0.622 63.756 63.100 0.057 0.000 0.770 210 P CB 0.421 32.146 31.700 0.041 0.000 0.786 211 N N -0.369 118.368 118.700 0.062 0.000 2.679 211 N HA 0.201 4.937 4.740 -0.005 0.000 0.302 211 N C -1.468 174.089 175.510 0.079 0.000 1.941 211 N CA -0.199 52.888 53.050 0.062 0.000 0.875 211 N CB 0.250 38.766 38.487 0.049 0.000 1.278 211 N HN -0.163 nan 8.380 nan 0.000 0.490 212 S N -0.351 115.409 115.700 0.099 0.000 2.556 212 S HA 0.815 5.282 4.470 -0.005 0.000 0.271 212 S C -1.486 173.198 174.600 0.141 0.000 1.135 212 S CA -0.392 57.885 58.200 0.128 0.000 0.858 212 S CB 0.845 64.129 63.200 0.139 0.000 1.114 212 S HN 0.308 nan 8.310 nan 0.000 0.468 213 S N 1.316 117.121 115.700 0.175 0.000 2.541 213 S HA 0.780 5.247 4.470 -0.005 0.000 0.271 213 S C -1.514 173.224 174.600 0.230 0.000 1.133 213 S CA -0.693 57.595 58.200 0.147 0.000 0.876 213 S CB 1.275 64.514 63.200 0.064 0.000 1.105 213 S HN 0.672 nan 8.310 nan 0.000 0.470 214 V N 2.488 122.520 119.914 0.197 0.000 2.459 214 V HA 0.475 4.592 4.120 -0.005 0.000 0.295 214 V C -1.499 174.755 176.094 0.266 0.000 1.029 214 V CA -0.608 61.886 62.300 0.323 0.000 0.874 214 V CB 1.030 33.073 31.823 0.366 0.000 0.985 214 V HN 0.898 nan 8.190 nan 0.000 0.438 215 Y N 4.273 124.745 120.300 0.287 0.000 2.328 215 Y HA 0.574 5.121 4.550 -0.005 0.000 0.337 215 Y C -0.438 175.678 175.900 0.360 0.000 1.008 215 Y CA -0.557 57.708 58.100 0.276 0.000 1.129 215 Y CB 1.212 39.774 38.460 0.170 0.000 1.185 215 Y HN 0.640 nan 8.280 nan 0.000 0.476 216 Y N 2.392 122.905 120.300 0.356 0.000 2.442 216 Y HA 0.401 4.948 4.550 -0.005 0.000 0.344 216 Y C -1.019 175.059 175.900 0.297 0.000 0.976 216 Y CA -1.240 57.044 58.100 0.306 0.000 1.040 216 Y CB 1.207 39.812 38.460 0.240 0.000 1.228 216 Y HN 0.553 nan 8.280 nan 0.000 0.451 217 D N 4.447 124.800 120.400 -0.079 0.000 2.312 217 D HA 0.331 4.968 4.640 -0.005 0.000 0.252 217 D C -1.053 175.337 176.300 0.150 0.000 1.150 217 D CA 0.285 54.265 54.000 -0.034 0.000 0.870 217 D CB 0.740 41.368 40.800 -0.286 0.000 1.153 217 D HN 0.464 nan 8.370 nan 0.000 0.457 218 C N 3.669 123.125 119.300 0.260 0.000 2.396 218 C HA 0.368 4.825 4.460 -0.005 0.000 0.321 218 C C 0.251 175.340 174.990 0.165 0.000 1.233 218 C CA -1.271 58.029 59.018 0.471 0.000 1.440 218 C CB 0.656 28.755 27.740 0.597 0.000 2.110 218 C HN 0.517 nan 8.230 nan 0.000 0.473 219 W N 1.747 122.942 121.300 -0.175 0.000 2.184 219 W HA 0.127 4.784 4.660 -0.005 0.000 0.338 219 W C 1.429 177.937 176.519 -0.019 0.000 1.257 219 W CA 0.193 57.437 57.345 -0.168 0.000 1.243 219 W CB 0.521 29.764 29.460 -0.361 0.000 1.122 219 W HN 0.922 nan 8.180 nan 0.000 0.585 220 E N 1.664 122.093 120.200 0.382 0.000 2.108 220 E HA -0.249 4.098 4.350 -0.005 0.000 0.203 220 E C -0.722 176.054 176.600 0.293 0.000 1.022 220 E CA 2.101 58.768 56.400 0.445 0.000 0.823 220 E CB -0.699 29.253 29.700 0.420 0.000 0.744 220 E HN 0.120 nan 8.360 nan 0.000 0.456 221 P HA -0.131 nan 4.420 nan 0.000 0.225 221 P C 0.345 177.810 177.300 0.275 0.000 1.148 221 P CA 0.920 64.131 63.100 0.184 0.000 0.779 221 P CB -0.020 31.763 31.700 0.138 0.000 0.780 222 Y N -0.208 120.112 120.300 0.032 0.000 2.439 222 Y HA 0.060 4.607 4.550 -0.005 0.000 0.292 222 Y C 1.542 177.150 175.900 -0.487 0.000 1.130 222 Y CA -0.372 57.536 58.100 -0.320 0.000 1.254 222 Y CB -0.855 37.364 38.460 -0.402 0.000 1.000 222 Y HN 0.024 nan 8.280 nan 0.000 0.554 223 I N -2.357 118.174 120.570 -0.066 0.000 2.785 223 I HA 0.639 4.806 4.170 -0.005 0.000 0.302 223 I C -0.580 175.447 176.117 -0.151 0.000 1.069 223 I CA -1.111 60.069 61.300 -0.200 0.000 1.045 223 I CB 2.597 40.382 38.000 -0.357 0.000 1.236 223 I HN -0.359 nan 8.210 nan 0.000 0.429 224 E N 3.184 123.278 120.200 -0.176 0.000 2.317 224 E HA 0.443 4.790 4.350 -0.005 0.000 0.270 224 E C -1.278 175.247 176.600 -0.125 0.000 0.885 224 E CA -1.030 55.360 56.400 -0.017 0.000 0.760 224 E CB 3.105 32.831 29.700 0.044 0.000 1.227 224 E HN 0.601 nan 8.360 nan 0.000 0.434 225 L N 1.914 123.176 121.223 0.066 0.000 2.490 225 L HA 0.106 4.443 4.340 -0.005 0.000 0.274 225 L C -0.444 176.420 176.870 -0.010 0.000 1.201 225 L CA 0.347 55.209 54.840 0.036 0.000 0.869 225 L CB 0.567 42.750 42.059 0.207 0.000 1.123 225 L HN 0.287 nan 8.230 nan 0.000 0.484 226 V N 0.000 119.887 119.914 -0.045 0.000 2.409 226 V HA 0.000 4.117 4.120 -0.005 0.000 0.244 226 V CA 0.000 62.279 62.300 -0.035 0.000 1.235 226 V CB 0.000 31.791 31.823 -0.053 0.000 1.184 226 V HN 0.000 nan 8.190 nan 0.000 0.556