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 1mrl_1_C DATA FIRST_RESID 1 DATA SEQUENCE MGPNPMKMYP IEGNKSVQFI KPILEKLENV EVGEYSYYDS KNGETFDKQI DATA SEQUENCE LYHYPILNDK LKIGKFCSIG PGVTIIMNGA NHRMDGSTYP FNLFGNGWEK DATA SEQUENCE HMPKLDQLPI KGDTIIGNDV WIGKDVVIMP GVKIGDGAIV AANSVVVKDI DATA SEQUENCE APYMLAGGNP ANEIKQRFDQ DTINQLLDIK WWNWPIDIIN ENIDKILDNS DATA SEQUENCE IIRE 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 0.000 176.364 176.300 0.106 0.000 1.140 1 M CA 0.000 55.346 55.300 0.077 0.000 0.988 1 M CB 0.000 32.634 32.600 0.057 0.000 1.302 2 G N 3.243 112.110 108.800 0.111 0.000 2.479 2 G HA2 0.133 4.092 3.960 -0.002 0.000 0.686 2 G HA3 0.133 4.092 3.960 -0.002 0.000 0.686 2 G C -3.226 171.787 174.900 0.187 0.000 1.295 2 G CA -0.655 44.537 45.100 0.153 0.000 0.922 2 G HN 0.687 nan 8.290 nan 0.000 0.582 3 P HA 0.282 nan 4.420 nan 0.000 0.270 3 P C -0.452 177.021 177.300 0.287 0.000 1.223 3 P CA -0.528 62.728 63.100 0.260 0.000 0.785 3 P CB 0.529 32.438 31.700 0.349 0.000 0.923 4 N N 1.987 120.819 118.700 0.220 0.000 2.405 4 N HA 0.093 4.831 4.740 -0.002 0.000 0.260 4 N C -1.702 173.891 175.510 0.140 0.000 1.152 4 N CA -2.061 51.078 53.050 0.148 0.000 0.948 4 N CB 0.300 38.849 38.487 0.104 0.000 1.111 4 N HN 0.121 nan 8.380 nan 0.000 0.485 5 P HA -0.061 nan 4.420 nan 0.000 0.226 5 P C 0.397 177.483 177.300 -0.355 0.000 1.146 5 P CA 1.112 63.822 63.100 -0.650 0.000 0.773 5 P CB 0.240 31.440 31.700 -0.834 0.000 0.772 6 M N -2.182 117.368 119.600 -0.084 0.000 2.596 6 M HA 0.180 4.659 4.480 -0.002 0.000 0.364 6 M C 0.590 176.925 176.300 0.059 0.000 1.158 6 M CA -0.643 54.640 55.300 -0.028 0.000 0.940 6 M CB -0.566 32.005 32.600 -0.049 0.000 1.388 6 M HN -0.283 nan 8.290 nan 0.000 0.522 7 K N 0.709 121.197 120.400 0.145 0.000 2.183 7 K HA 0.579 4.897 4.320 -0.002 0.000 0.274 7 K C 0.976 177.617 176.600 0.069 0.000 1.009 7 K CA -0.386 55.963 56.287 0.104 0.000 0.888 7 K CB 0.528 33.084 32.500 0.093 0.000 1.078 7 K HN 0.161 nan 8.250 nan 0.000 0.459 8 M N 0.263 119.865 119.600 0.004 0.000 2.108 8 M HA -0.066 4.413 4.480 -0.002 0.000 0.261 8 M C -0.120 175.885 176.300 -0.492 0.000 1.066 8 M CA 1.882 57.068 55.300 -0.190 0.000 1.107 8 M CB -0.469 32.057 32.600 -0.123 0.000 1.356 8 M HN 0.717 nan 8.290 nan 0.000 0.406 9 Y N 0.174 120.439 120.300 -0.059 0.000 2.749 9 Y HA 0.282 4.831 4.550 -0.002 0.000 0.343 9 Y C -1.498 174.297 175.900 -0.176 0.000 1.015 9 Y CA -2.028 55.996 58.100 -0.127 0.000 1.270 9 Y CB 0.091 38.509 38.460 -0.070 0.000 1.097 9 Y HN 0.087 nan 8.280 nan 0.000 0.571 10 P HA -0.088 nan 4.420 nan 0.000 0.225 10 P C 0.069 177.287 177.300 -0.137 0.000 1.148 10 P CA 1.278 64.224 63.100 -0.256 0.000 0.779 10 P CB 0.787 32.057 31.700 -0.717 0.000 0.780 11 I N 0.655 121.153 120.570 -0.119 0.000 2.359 11 I HA 0.206 4.375 4.170 -0.002 0.000 0.284 11 I C 0.534 176.631 176.117 -0.034 0.000 1.018 11 I CA -0.851 60.405 61.300 -0.074 0.000 1.173 11 I CB 1.338 39.277 38.000 -0.101 0.000 1.326 11 I HN -0.254 nan 8.210 nan 0.000 0.462 12 E N 5.032 125.218 120.200 -0.024 0.000 2.415 12 E HA 0.172 4.521 4.350 -0.002 0.000 0.260 12 E C 0.910 177.492 176.600 -0.030 0.000 1.016 12 E CA 0.610 56.997 56.400 -0.022 0.000 0.924 12 E CB 0.570 30.262 29.700 -0.013 0.000 0.961 12 E HN 0.976 nan 8.360 nan 0.000 0.459 13 G N 3.978 112.754 108.800 -0.039 0.000 2.131 13 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.201 13 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.201 13 G C -0.102 174.773 174.900 -0.041 0.000 1.000 13 G CA -0.072 45.005 45.100 -0.039 0.000 0.680 13 G HN 0.516 nan 8.290 nan 0.000 0.514 14 N N -0.500 118.173 118.700 -0.045 0.000 2.732 14 N HA 0.511 5.250 4.740 -0.002 0.000 0.247 14 N C 0.536 176.033 175.510 -0.020 0.000 1.305 14 N CA 0.562 53.591 53.050 -0.035 0.000 0.762 14 N CB 0.585 39.049 38.487 -0.038 0.000 1.361 14 N HN 0.584 nan 8.380 nan 0.000 0.545 15 K N 0.367 120.731 120.400 -0.059 0.000 2.665 15 K HA 0.229 4.548 4.320 -0.002 0.000 0.214 15 K C 0.854 177.486 176.600 0.053 0.000 1.032 15 K CA 0.398 56.618 56.287 -0.111 0.000 1.198 15 K CB -0.394 31.984 32.500 -0.203 0.000 0.941 15 K HN 0.478 nan 8.250 nan 0.000 0.491 16 S N -0.834 114.915 115.700 0.082 0.000 2.641 16 S HA 0.145 4.614 4.470 -0.002 0.000 0.239 16 S C 0.593 175.243 174.600 0.082 0.000 1.081 16 S CA 0.016 58.261 58.200 0.074 0.000 0.904 16 S CB 0.544 63.749 63.200 0.008 0.000 0.803 16 S HN 0.319 nan 8.310 nan 0.000 0.510 17 V N 3.947 123.892 119.914 0.051 0.000 2.470 17 V HA 0.272 4.391 4.120 -0.002 0.000 0.276 17 V C -0.391 175.683 176.094 -0.033 0.000 1.040 17 V CA 0.154 62.450 62.300 -0.006 0.000 1.008 17 V CB 0.535 32.265 31.823 -0.155 0.000 0.990 17 V HN 0.417 nan 8.190 nan 0.000 0.477 18 Q N 4.371 124.157 119.800 -0.023 0.000 2.375 18 Q HA 0.556 4.894 4.340 -0.002 0.000 0.271 18 Q C -1.193 174.807 176.000 0.000 0.000 1.074 18 Q CA -0.637 55.062 55.803 -0.173 0.000 0.808 18 Q CB 2.581 31.233 28.738 -0.143 0.000 1.327 18 Q HN 0.614 nan 8.270 nan 0.000 0.441 19 F N 2.009 121.899 119.950 -0.099 0.000 2.424 19 F HA 0.213 4.739 4.527 -0.002 0.000 0.356 19 F C 1.372 177.121 175.800 -0.084 0.000 1.110 19 F CA -0.591 57.367 58.000 -0.070 0.000 1.161 19 F CB 0.745 39.676 39.000 -0.115 0.000 1.115 19 F HN 0.575 nan 8.300 nan 0.000 0.507 20 I N 3.040 123.689 120.570 0.133 0.000 2.226 20 I HA -0.290 3.879 4.170 -0.002 0.000 0.245 20 I C 2.516 178.646 176.117 0.022 0.000 1.100 20 I CA 1.254 62.576 61.300 0.037 0.000 1.374 20 I CB -0.284 37.675 38.000 -0.067 0.000 1.057 20 I HN 0.648 nan 8.210 nan 0.000 0.413 21 K N 1.194 121.575 120.400 -0.032 0.000 2.001 21 K HA -0.200 4.118 4.320 -0.002 0.000 0.214 21 K C -0.518 176.065 176.600 -0.028 0.000 1.050 21 K CA 2.083 58.336 56.287 -0.056 0.000 0.934 21 K CB -0.945 31.475 32.500 -0.132 0.000 0.718 21 K HN 0.151 nan 8.250 nan 0.000 0.443 22 P HA -0.173 nan 4.420 nan 0.000 0.216 22 P C 1.284 178.584 177.300 0.001 0.000 1.150 22 P CA 1.152 64.247 63.100 -0.008 0.000 0.837 22 P CB -0.013 31.692 31.700 0.009 0.000 0.786 23 I N -1.291 119.283 120.570 0.008 0.000 2.202 23 I HA -0.144 4.025 4.170 -0.002 0.000 0.242 23 I C 1.833 177.966 176.117 0.026 0.000 1.091 23 I CA 1.602 62.912 61.300 0.017 0.000 1.368 23 I CB -0.928 37.092 38.000 0.034 0.000 1.058 23 I HN -0.015 nan 8.210 nan 0.000 0.410 24 L N 0.240 121.484 121.223 0.034 0.000 2.741 24 L HA 0.115 4.454 4.340 -0.002 0.000 0.237 24 L C 1.572 178.450 176.870 0.013 0.000 1.178 24 L CA -0.067 54.791 54.840 0.030 0.000 0.973 24 L CB -0.151 41.943 42.059 0.059 0.000 1.255 24 L HN 0.078 nan 8.230 nan 0.000 0.498 25 E N 1.106 121.309 120.200 0.004 0.000 2.482 25 E HA -0.096 4.252 4.350 -0.002 0.000 0.196 25 E C 2.082 178.681 176.600 -0.003 0.000 1.047 25 E CA 0.677 57.075 56.400 -0.003 0.000 0.869 25 E CB 0.249 29.943 29.700 -0.010 0.000 0.836 25 E HN 0.528 nan 8.360 nan 0.000 0.520 26 K N 0.348 120.748 120.400 -0.001 0.000 2.323 26 K HA 0.163 4.482 4.320 -0.002 0.000 0.197 26 K C 1.287 177.882 176.600 -0.008 0.000 1.043 26 K CA 0.173 56.458 56.287 -0.004 0.000 0.997 26 K CB -0.276 32.223 32.500 -0.001 0.000 0.807 26 K HN 0.032 nan 8.250 nan 0.000 0.497 27 L N 1.717 122.936 121.223 -0.006 0.000 2.439 27 L HA 0.199 4.538 4.340 -0.002 0.000 0.269 27 L C 0.507 177.367 176.870 -0.018 0.000 1.179 27 L CA -0.350 54.483 54.840 -0.013 0.000 0.828 27 L CB 1.297 43.356 42.059 -0.000 0.000 1.106 27 L HN 0.496 nan 8.230 nan 0.000 0.467 28 E N 3.122 123.296 120.200 -0.044 0.000 2.283 28 E HA 0.056 4.404 4.350 -0.002 0.000 0.278 28 E C -0.158 176.402 176.600 -0.066 0.000 1.027 28 E CA -0.367 55.999 56.400 -0.056 0.000 0.843 28 E CB 0.449 30.102 29.700 -0.077 0.000 1.062 28 E HN 0.571 nan 8.360 nan 0.000 0.401 29 N N 1.793 120.481 118.700 -0.020 0.000 2.776 29 N HA -0.146 4.593 4.740 -0.002 0.000 0.250 29 N C -1.546 174.040 175.510 0.127 0.000 1.112 29 N CA 0.815 53.886 53.050 0.036 0.000 0.733 29 N CB -1.107 37.380 38.487 -0.001 0.000 1.097 29 N HN 0.182 nan 8.380 nan 0.000 0.558 30 V N 0.587 120.546 119.914 0.076 0.000 2.443 30 V HA 0.309 4.428 4.120 -0.002 0.000 0.293 30 V C 0.114 176.226 176.094 0.029 0.000 1.021 30 V CA -0.590 61.752 62.300 0.070 0.000 0.848 30 V CB 2.321 34.186 31.823 0.071 0.000 0.998 30 V HN 0.084 nan 8.190 nan 0.000 0.424 31 E N 3.575 123.784 120.200 0.016 0.000 2.114 31 E HA 0.655 5.004 4.350 -0.002 0.000 0.266 31 E C -1.474 175.117 176.600 -0.016 0.000 0.896 31 E CA -0.291 56.108 56.400 -0.003 0.000 0.750 31 E CB 1.929 31.625 29.700 -0.006 0.000 1.121 31 E HN 0.495 nan 8.360 nan 0.000 0.413 32 V N 2.986 122.885 119.914 -0.024 0.000 2.680 32 V HA 0.566 4.684 4.120 -0.002 0.000 0.309 32 V C 0.707 176.757 176.094 -0.074 0.000 1.052 32 V CA -0.695 61.579 62.300 -0.043 0.000 0.908 32 V CB 1.931 33.739 31.823 -0.026 0.000 1.001 32 V HN 0.760 nan 8.190 nan 0.000 0.431 33 G N 2.290 111.030 108.800 -0.100 0.000 2.580 33 G HA2 0.500 4.458 3.960 -0.002 0.000 0.278 33 G HA3 0.500 4.458 3.960 -0.002 0.000 0.278 33 G C -0.377 174.409 174.900 -0.190 0.000 1.212 33 G CA -0.431 44.594 45.100 -0.124 0.000 0.939 33 G HN 0.707 nan 8.290 nan 0.000 0.513 34 E N -1.325 118.736 120.200 -0.232 0.000 2.318 34 E HA 0.324 4.673 4.350 -0.002 0.000 0.265 34 E C -0.459 175.820 176.600 -0.535 0.000 1.069 34 E CA -0.435 55.703 56.400 -0.436 0.000 0.893 34 E CB 0.960 30.393 29.700 -0.444 0.000 1.076 34 E HN 0.554 nan 8.360 nan 0.000 0.414 35 Y N -1.242 118.558 120.300 -0.834 0.000 4.782 35 Y HA -0.317 4.232 4.550 -0.002 0.000 0.273 35 Y C 0.628 176.295 175.900 -0.387 0.000 0.984 35 Y CA 0.708 58.257 58.100 -0.918 0.000 1.897 35 Y CB -1.457 36.249 38.460 -1.256 0.000 1.230 35 Y HN 0.272 nan 8.280 nan 0.000 0.470 36 S N 0.936 116.531 115.700 -0.176 0.000 2.549 36 S HA 0.386 4.855 4.470 -0.002 0.000 0.283 36 S C -0.387 174.316 174.600 0.171 0.000 1.320 36 S CA 0.117 58.313 58.200 -0.006 0.000 1.058 36 S CB 0.448 63.585 63.200 -0.105 0.000 0.882 36 S HN 0.344 nan 8.310 nan 0.000 0.498 37 Y N 0.834 121.191 120.300 0.095 0.000 2.634 37 Y HA 0.771 5.320 4.550 -0.002 0.000 0.340 37 Y C -1.406 174.519 175.900 0.041 0.000 1.058 37 Y CA -1.699 56.483 58.100 0.136 0.000 1.081 37 Y CB 0.927 39.507 38.460 0.199 0.000 1.295 37 Y HN 0.533 nan 8.280 nan 0.000 0.487 38 Y N 1.464 121.764 120.300 -0.000 0.000 2.425 38 Y HA 0.458 5.006 4.550 -0.002 0.000 0.344 38 Y C -1.567 174.413 175.900 0.132 0.000 0.969 38 Y CA -1.716 56.302 58.100 -0.136 0.000 1.052 38 Y CB 1.839 40.150 38.460 -0.248 0.000 1.215 38 Y HN 0.826 nan 8.280 nan 0.000 0.451 39 D N 3.716 123.818 120.400 -0.498 0.000 2.467 39 D HA 0.176 4.815 4.640 -0.002 0.000 0.220 39 D C -0.473 175.383 176.300 -0.740 0.000 1.103 39 D CA 0.267 54.056 54.000 -0.352 0.000 0.886 39 D CB 0.840 41.596 40.800 -0.072 0.000 1.025 39 D HN 0.493 nan 8.370 nan 0.000 0.514 40 S N 3.058 118.438 115.700 -0.533 0.000 2.558 40 S HA -0.047 4.422 4.470 -0.002 0.000 0.288 40 S C 1.313 175.833 174.600 -0.134 0.000 1.318 40 S CA -0.012 58.005 58.200 -0.304 0.000 1.056 40 S CB 0.752 63.967 63.200 0.024 0.000 0.853 40 S HN 0.556 nan 8.310 nan 0.000 0.505 41 K N 2.931 123.321 120.400 -0.017 0.000 2.098 41 K HA 0.125 4.444 4.320 -0.002 0.000 0.203 41 K C 0.537 177.159 176.600 0.037 0.000 1.051 41 K CA 0.869 57.171 56.287 0.025 0.000 0.957 41 K CB 0.035 32.583 32.500 0.079 0.000 0.738 41 K HN 0.610 nan 8.250 nan 0.000 0.447 42 N N -1.739 116.997 118.700 0.060 0.000 2.142 42 N HA 0.124 4.863 4.740 -0.002 0.000 0.233 42 N C -0.052 175.493 175.510 0.058 0.000 1.335 42 N CA 0.758 53.838 53.050 0.050 0.000 0.837 42 N CB 1.981 40.497 38.487 0.048 0.000 1.238 42 N HN 0.378 nan 8.380 nan 0.000 0.501 43 G N 1.287 110.136 108.800 0.082 0.000 2.255 43 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.196 43 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.196 43 G C -0.019 174.966 174.900 0.142 0.000 0.998 43 G CA -0.040 45.118 45.100 0.096 0.000 0.656 43 G HN 0.343 nan 8.290 nan 0.000 0.490 44 E N 2.117 122.411 120.200 0.157 0.000 2.404 44 E HA 0.416 4.765 4.350 -0.002 0.000 0.261 44 E C 0.295 177.049 176.600 0.258 0.000 1.074 44 E CA 0.661 57.164 56.400 0.172 0.000 0.917 44 E CB 0.445 30.232 29.700 0.145 0.000 0.965 44 E HN 0.666 nan 8.360 nan 0.000 0.433 45 T N 0.254 114.924 114.554 0.194 0.000 2.882 45 T HA 0.224 4.573 4.350 -0.002 0.000 0.287 45 T C 0.755 175.527 174.700 0.120 0.000 0.992 45 T CA -0.822 61.401 62.100 0.205 0.000 1.076 45 T CB 0.488 69.439 68.868 0.139 0.000 0.961 45 T HN 0.403 nan 8.240 nan 0.000 0.490 46 F N 2.576 122.452 119.950 -0.123 0.000 2.214 46 F HA -0.239 4.287 4.527 -0.002 0.000 0.302 46 F C 2.047 177.692 175.800 -0.258 0.000 1.063 46 F CA 2.127 59.859 58.000 -0.447 0.000 1.319 46 F CB -0.414 38.291 39.000 -0.492 0.000 1.046 46 F HN 0.832 nan 8.300 nan 0.000 0.505 47 D N -0.533 119.759 120.400 -0.180 0.000 2.178 47 D HA -0.207 4.432 4.640 -0.002 0.000 0.201 47 D C 1.490 177.637 176.300 -0.256 0.000 0.980 47 D CA 0.963 54.830 54.000 -0.222 0.000 0.842 47 D CB -0.534 40.214 40.800 -0.087 0.000 0.948 47 D HN 0.255 nan 8.370 nan 0.000 0.472 48 K N 0.130 120.413 120.400 -0.194 0.000 2.504 48 K HA -0.011 4.308 4.320 -0.002 0.000 0.195 48 K C 1.875 178.337 176.600 -0.230 0.000 1.036 48 K CA 0.430 56.622 56.287 -0.160 0.000 0.984 48 K CB 0.013 32.471 32.500 -0.070 0.000 0.788 48 K HN 0.319 nan 8.250 nan 0.000 0.488 49 Q N 0.058 119.617 119.800 -0.402 0.000 2.408 49 Q HA 0.114 4.453 4.340 -0.002 0.000 0.205 49 Q C 0.408 176.129 176.000 -0.465 0.000 0.919 49 Q CA 0.246 55.779 55.803 -0.450 0.000 0.932 49 Q CB 0.479 28.827 28.738 -0.649 0.000 1.058 49 Q HN 0.146 nan 8.270 nan 0.000 0.517 50 I N 2.557 122.839 120.570 -0.479 0.000 2.322 50 I HA 0.207 4.376 4.170 -0.002 0.000 0.292 50 I C 0.120 176.077 176.117 -0.267 0.000 1.060 50 I CA -0.212 60.871 61.300 -0.361 0.000 1.309 50 I CB -0.166 37.640 38.000 -0.323 0.000 1.415 50 I HN -0.085 nan 8.210 nan 0.000 0.492 51 L N 6.799 127.875 121.223 -0.245 0.000 2.334 51 L HA 0.425 4.764 4.340 -0.002 0.000 0.272 51 L C -0.213 176.511 176.870 -0.242 0.000 1.020 51 L CA -1.047 53.595 54.840 -0.330 0.000 0.812 51 L CB 0.742 42.574 42.059 -0.378 0.000 1.264 51 L HN 0.497 nan 8.230 nan 0.000 0.439 52 Y N -0.113 120.034 120.300 -0.256 0.000 3.389 52 Y HA -0.287 4.261 4.550 -0.002 0.000 0.213 52 Y C 0.376 175.854 175.900 -0.703 0.000 1.272 52 Y CA 0.346 58.145 58.100 -0.501 0.000 1.444 52 Y CB -2.113 36.197 38.460 -0.251 0.000 1.445 52 Y HN 0.570 nan 8.280 nan 0.000 0.583 53 H N 0.503 119.185 119.070 -0.648 0.000 2.641 53 H HA 0.412 4.967 4.556 -0.002 0.000 0.295 53 H C -0.846 174.244 175.328 -0.397 0.000 1.070 53 H CA -0.853 54.933 56.048 -0.436 0.000 1.257 53 H CB 0.446 30.073 29.762 -0.225 0.000 1.393 53 H HN 0.119 nan 8.280 nan 0.000 0.464 54 Y N 5.032 125.362 120.300 0.049 0.000 2.364 54 Y HA 0.226 4.775 4.550 -0.002 0.000 0.340 54 Y C -1.752 174.086 175.900 -0.103 0.000 0.975 54 Y CA -3.168 54.903 58.100 -0.048 0.000 1.089 54 Y CB 1.254 39.717 38.460 0.006 0.000 1.192 54 Y HN 0.611 nan 8.280 nan 0.000 0.454 55 P HA -0.188 nan 4.420 nan 0.000 0.218 55 P C 1.721 179.031 177.300 0.015 0.000 1.148 55 P CA 1.199 64.279 63.100 -0.033 0.000 0.822 55 P CB 0.380 32.060 31.700 -0.034 0.000 0.784 56 I N -1.211 119.388 120.570 0.048 0.000 2.567 56 I HA -0.161 4.008 4.170 -0.002 0.000 0.257 56 I C 1.709 177.858 176.117 0.054 0.000 1.184 56 I CA 1.427 62.749 61.300 0.038 0.000 1.451 56 I CB -0.538 37.474 38.000 0.021 0.000 1.089 56 I HN -0.149 nan 8.210 nan 0.000 0.441 57 L N -0.050 121.227 121.223 0.089 0.000 2.509 57 L HA 0.067 4.406 4.340 -0.002 0.000 0.222 57 L C 1.195 178.103 176.870 0.064 0.000 1.123 57 L CA 0.561 55.452 54.840 0.086 0.000 0.856 57 L CB -0.496 41.639 42.059 0.126 0.000 0.985 57 L HN 0.338 nan 8.230 nan 0.000 0.456 58 N N 0.769 119.500 118.700 0.051 0.000 2.778 58 N HA -0.168 4.571 4.740 -0.002 0.000 0.249 58 N C -0.306 175.241 175.510 0.061 0.000 1.069 58 N CA 1.149 54.223 53.050 0.040 0.000 0.831 58 N CB -1.021 37.483 38.487 0.029 0.000 1.142 58 N HN 0.586 nan 8.380 nan 0.000 0.573 59 D N -0.824 119.635 120.400 0.097 0.000 2.304 59 D HA 0.515 5.153 4.640 -0.002 0.000 0.250 59 D C 0.480 176.898 176.300 0.197 0.000 1.107 59 D CA 0.271 54.335 54.000 0.106 0.000 0.885 59 D CB 0.969 41.816 40.800 0.077 0.000 1.192 59 D HN 0.504 nan 8.370 nan 0.000 0.436 60 K N 1.037 121.502 120.400 0.108 0.000 2.267 60 K HA 0.608 4.926 4.320 -0.002 0.000 0.246 60 K C -0.979 175.627 176.600 0.011 0.000 0.954 60 K CA -1.059 55.296 56.287 0.114 0.000 0.824 60 K CB 1.513 34.052 32.500 0.064 0.000 1.167 60 K HN 0.527 nan 8.250 nan 0.000 0.431 61 L N 1.195 122.419 121.223 0.001 0.000 2.313 61 L HA 0.586 4.925 4.340 -0.002 0.000 0.283 61 L C -0.666 176.190 176.870 -0.023 0.000 1.013 61 L CA -0.344 54.455 54.840 -0.068 0.000 0.816 61 L CB 1.356 43.327 42.059 -0.146 0.000 1.236 61 L HN 0.714 nan 8.230 nan 0.000 0.419 62 K N 6.823 127.202 120.400 -0.035 0.000 2.426 62 K HA 0.635 4.954 4.320 -0.002 0.000 0.254 62 K C -1.362 175.210 176.600 -0.047 0.000 0.936 62 K CA -0.518 55.749 56.287 -0.033 0.000 0.801 62 K CB 2.260 34.740 32.500 -0.034 0.000 1.139 62 K HN 0.556 nan 8.250 nan 0.000 0.424 63 I N 1.535 122.075 120.570 -0.050 0.000 2.545 63 I HA 0.301 4.470 4.170 -0.002 0.000 0.292 63 I C 0.759 176.814 176.117 -0.104 0.000 1.040 63 I CA -0.807 60.450 61.300 -0.071 0.000 1.068 63 I CB 2.084 40.055 38.000 -0.048 0.000 1.251 63 I HN 0.731 nan 8.210 nan 0.000 0.424 64 G N 4.902 113.612 108.800 -0.151 0.000 2.485 64 G HA2 0.351 4.309 3.960 -0.002 0.000 0.260 64 G HA3 0.351 4.309 3.960 -0.002 0.000 0.260 64 G C -0.336 174.449 174.900 -0.191 0.000 1.459 64 G CA -0.480 44.498 45.100 -0.204 0.000 1.060 64 G HN 0.559 nan 8.290 nan 0.000 0.546 65 K N -1.580 118.683 120.400 -0.230 0.000 2.123 65 K HA 0.465 4.784 4.320 -0.002 0.000 0.248 65 K C -0.783 175.800 176.600 -0.028 0.000 0.969 65 K CA -0.738 55.465 56.287 -0.139 0.000 0.882 65 K CB 1.293 33.775 32.500 -0.031 0.000 1.080 65 K HN 0.238 nan 8.250 nan 0.000 0.441 66 F N -0.387 119.560 119.950 -0.006 0.000 3.027 66 F HA -0.276 4.250 4.527 -0.001 0.000 0.276 66 F C -0.153 175.671 175.800 0.041 0.000 0.967 66 F CA -0.078 57.974 58.000 0.087 0.000 0.929 66 F CB -1.650 37.426 39.000 0.127 0.000 0.873 66 F HN 0.395 nan 8.300 nan 0.000 0.787 67 C N 0.202 119.554 119.300 0.088 0.000 2.365 67 C HA 0.714 5.173 4.460 -0.002 0.000 0.349 67 C C 0.726 175.684 174.990 -0.054 0.000 1.191 67 C CA -0.483 58.541 59.018 0.010 0.000 2.114 67 C CB 1.703 29.393 27.740 -0.084 0.000 2.367 67 C HN 0.447 nan 8.230 nan 0.000 0.530 68 S N 2.198 117.849 115.700 -0.082 0.000 2.669 68 S HA 0.527 4.996 4.470 -0.002 0.000 0.315 68 S C -0.650 173.834 174.600 -0.194 0.000 1.106 68 S CA -0.202 57.798 58.200 -0.333 0.000 1.107 68 S CB 0.247 63.401 63.200 -0.078 0.000 0.990 68 S HN 0.507 nan 8.310 nan 0.000 0.471 69 I N 2.965 123.284 120.570 -0.417 0.000 2.330 69 I HA 0.381 4.550 4.170 -0.002 0.000 0.289 69 I C 1.087 177.180 176.117 -0.039 0.000 1.001 69 I CA -0.646 60.569 61.300 -0.142 0.000 1.193 69 I CB 1.193 39.077 38.000 -0.194 0.000 1.345 69 I HN 0.650 nan 8.210 nan 0.000 0.461 70 G N 7.459 116.305 108.800 0.077 0.000 2.636 70 G HA2 0.289 4.248 3.960 -0.002 0.000 0.246 70 G HA3 0.289 4.248 3.960 -0.002 0.000 0.246 70 G C -2.503 172.450 174.900 0.089 0.000 1.216 70 G CA -0.873 44.281 45.100 0.089 0.000 0.854 70 G HN 0.353 nan 8.290 nan 0.000 0.572 71 P HA 0.120 nan 4.420 nan 0.000 0.268 71 P C 0.880 178.269 177.300 0.147 0.000 1.205 71 P CA 1.234 64.332 63.100 -0.002 0.000 0.771 71 P CB 1.024 32.706 31.700 -0.030 0.000 0.858 72 G N 1.281 110.235 108.800 0.258 0.000 2.179 72 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.260 72 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.260 72 G C 0.097 175.107 174.900 0.183 0.000 0.977 72 G CA -0.031 45.187 45.100 0.198 0.000 0.641 72 G HN 0.536 nan 8.290 nan 0.000 0.533 73 V N 2.356 122.424 119.914 0.257 0.000 2.585 73 V HA 0.483 4.602 4.120 -0.002 0.000 0.296 73 V C 1.072 177.246 176.094 0.134 0.000 1.035 73 V CA 0.988 63.400 62.300 0.188 0.000 1.084 73 V CB 0.930 32.890 31.823 0.229 0.000 0.953 73 V HN 0.833 nan 8.190 nan 0.000 0.483 74 T N 3.538 118.122 114.554 0.050 0.000 2.863 74 T HA 0.771 5.120 4.350 -0.002 0.000 0.285 74 T C -0.766 173.910 174.700 -0.039 0.000 1.009 74 T CA -0.688 61.395 62.100 -0.028 0.000 0.989 74 T CB 1.680 70.531 68.868 -0.028 0.000 1.004 74 T HN 0.313 nan 8.240 nan 0.000 0.455 75 I N 3.273 123.782 120.570 -0.102 0.000 2.382 75 I HA 0.347 4.516 4.170 -0.002 0.000 0.286 75 I C -0.494 175.565 176.117 -0.096 0.000 1.002 75 I CA -1.170 60.072 61.300 -0.096 0.000 1.135 75 I CB 1.478 39.403 38.000 -0.126 0.000 1.288 75 I HN 0.498 nan 8.210 nan 0.000 0.448 76 I N 6.761 127.303 120.570 -0.046 0.000 2.325 76 I HA 0.311 4.480 4.170 -0.002 0.000 0.291 76 I C 0.391 176.482 176.117 -0.044 0.000 1.019 76 I CA -0.313 60.994 61.300 0.012 0.000 1.302 76 I CB 0.923 38.947 38.000 0.040 0.000 1.401 76 I HN 0.485 nan 8.210 nan 0.000 0.485 77 M N 4.698 124.268 119.600 -0.051 0.000 2.336 77 M HA 0.285 4.764 4.480 -0.002 0.000 0.256 77 M C 1.390 177.657 176.300 -0.055 0.000 1.176 77 M CA -0.354 54.880 55.300 -0.110 0.000 0.948 77 M CB 0.041 32.512 32.600 -0.216 0.000 1.393 77 M HN 0.370 nan 8.290 nan 0.000 0.528 78 N N 0.476 119.151 118.700 -0.040 0.000 2.573 78 N HA -0.054 4.685 4.740 -0.002 0.000 0.187 78 N C 1.302 176.813 175.510 0.002 0.000 1.107 78 N CA 0.719 53.759 53.050 -0.016 0.000 0.918 78 N CB -0.065 38.430 38.487 0.013 0.000 0.966 78 N HN 0.809 nan 8.380 nan 0.000 0.448 79 G N 0.407 109.205 108.800 -0.004 0.000 2.625 79 G HA2 -0.058 3.900 3.960 -0.002 0.000 0.214 79 G HA3 -0.058 3.900 3.960 -0.002 0.000 0.214 79 G C 1.398 176.318 174.900 0.033 0.000 1.132 79 G CA 0.625 45.786 45.100 0.101 0.000 0.782 79 G HN 0.331 nan 8.290 nan 0.000 0.538 80 A N 0.301 122.974 122.820 -0.244 0.000 2.195 80 A HA 0.207 4.526 4.320 -0.002 0.000 0.210 80 A C 0.961 178.484 177.584 -0.101 0.000 1.165 80 A CA -0.330 51.429 52.037 -0.464 0.000 0.806 80 A CB -0.005 18.476 19.000 -0.864 0.000 0.847 80 A HN 0.272 nan 8.150 nan 0.000 0.482 81 N N 1.565 120.247 118.700 -0.031 0.000 2.483 81 N HA 0.091 4.830 4.740 -0.002 0.000 0.264 81 N C -0.459 175.128 175.510 0.128 0.000 1.197 81 N CA 0.421 53.500 53.050 0.048 0.000 0.927 81 N CB 0.193 38.691 38.487 0.019 0.000 1.065 81 N HN 0.494 nan 8.380 nan 0.000 0.461 82 H N 0.637 119.680 119.070 -0.044 0.000 2.499 82 H HA 0.223 4.778 4.556 -0.002 0.000 0.352 82 H C 0.431 175.756 175.328 -0.004 0.000 1.237 82 H CA -0.742 55.292 56.048 -0.024 0.000 1.343 82 H CB 1.846 31.592 29.762 -0.027 0.000 1.578 82 H HN 0.298 nan 8.280 nan 0.000 0.577 83 R N 1.177 121.747 120.500 0.117 0.000 2.590 83 R HA 0.014 4.353 4.340 -0.002 0.000 0.274 83 R C 0.539 176.891 176.300 0.088 0.000 1.061 83 R CA 0.116 56.265 56.100 0.082 0.000 1.081 83 R CB 0.459 30.802 30.300 0.072 0.000 0.984 83 R HN 0.631 nan 8.270 nan 0.000 0.448 84 M N 2.793 122.429 119.600 0.059 0.000 2.304 84 M HA -0.002 4.476 4.480 -0.002 0.000 0.281 84 M C 0.587 176.908 176.300 0.034 0.000 1.014 84 M CA 0.224 55.550 55.300 0.044 0.000 1.054 84 M CB 0.377 32.995 32.600 0.029 0.000 1.551 84 M HN 0.684 nan 8.290 nan 0.000 0.548 85 D N 0.658 121.079 120.400 0.034 0.000 2.363 85 D HA 0.075 4.713 4.640 -0.002 0.000 0.226 85 D C 0.945 177.260 176.300 0.026 0.000 1.020 85 D CA 0.751 54.767 54.000 0.025 0.000 0.892 85 D CB 0.566 41.379 40.800 0.021 0.000 0.900 85 D HN 0.334 nan 8.370 nan 0.000 0.531 86 G N 0.388 109.210 108.800 0.037 0.000 3.111 86 G HA2 0.232 4.190 3.960 -0.002 0.000 0.158 86 G HA3 0.232 4.190 3.960 -0.002 0.000 0.158 86 G C -1.124 173.809 174.900 0.054 0.000 1.161 86 G CA -0.167 44.956 45.100 0.038 0.000 1.025 86 G HN 0.167 nan 8.290 nan 0.000 0.619 87 S N 0.037 115.784 115.700 0.077 0.000 2.564 87 S HA 0.366 4.835 4.470 -0.002 0.000 0.278 87 S C 1.553 176.230 174.600 0.128 0.000 1.333 87 S CA 0.803 59.064 58.200 0.101 0.000 1.048 87 S CB 0.847 64.130 63.200 0.139 0.000 0.900 87 S HN 1.131 nan 8.310 nan 0.000 0.505 88 T N 2.567 117.195 114.554 0.124 0.000 3.169 88 T HA 0.128 4.477 4.350 -0.002 0.000 0.250 88 T C 0.270 175.108 174.700 0.229 0.000 1.111 88 T CA -0.132 62.065 62.100 0.161 0.000 1.010 88 T CB -0.588 68.335 68.868 0.091 0.000 0.984 88 T HN 0.628 nan 8.240 nan 0.000 0.537 89 Y N 3.435 123.737 120.300 0.005 0.000 2.436 89 Y HA 0.341 4.889 4.550 -0.002 0.000 0.336 89 Y C -2.269 173.558 175.900 -0.122 0.000 1.049 89 Y CA -2.619 55.398 58.100 -0.137 0.000 1.294 89 Y CB 1.008 39.177 38.460 -0.485 0.000 1.179 89 Y HN 0.072 nan 8.280 nan 0.000 0.520 90 P HA 0.107 nan 4.420 nan 0.000 0.225 90 P C 0.020 177.299 177.300 -0.036 0.000 1.813 90 P CA 0.310 63.282 63.100 -0.214 0.000 1.013 90 P CB -0.443 31.076 31.700 -0.301 0.000 1.961 91 F N 1.869 121.921 119.950 0.169 0.000 2.027 91 F HA -0.350 4.176 4.527 -0.002 0.000 0.297 91 F C 2.443 178.574 175.800 0.552 0.000 1.129 91 F CA 2.018 60.258 58.000 0.399 0.000 1.195 91 F CB -1.172 37.821 39.000 -0.011 0.000 0.960 91 F HN 0.230 nan 8.300 nan 0.000 0.485 92 N N 0.937 119.960 118.700 0.539 0.000 2.202 92 N HA -0.260 4.479 4.740 -0.002 0.000 0.197 92 N C 1.437 177.101 175.510 0.257 0.000 0.995 92 N CA 1.768 55.041 53.050 0.371 0.000 0.894 92 N CB -1.072 37.541 38.487 0.210 0.000 1.010 92 N HN 0.276 nan 8.380 nan 0.000 0.453 93 L N -0.844 120.465 121.223 0.144 0.000 2.552 93 L HA 0.216 4.555 4.340 -0.002 0.000 0.227 93 L C 1.173 177.903 176.870 -0.232 0.000 1.146 93 L CA 0.685 55.450 54.840 -0.124 0.000 0.858 93 L CB -0.809 41.045 42.059 -0.342 0.000 0.969 93 L HN 0.046 nan 8.230 nan 0.000 0.451 94 F N -1.335 118.706 119.950 0.152 0.000 2.746 94 F HA 0.423 4.949 4.527 -0.002 0.000 0.297 94 F C 1.797 177.577 175.800 -0.035 0.000 1.113 94 F CA 0.470 58.503 58.000 0.055 0.000 1.367 94 F CB -0.196 38.845 39.000 0.069 0.000 1.111 94 F HN 0.141 nan 8.300 nan 0.000 0.590 95 G N 0.698 109.608 108.800 0.183 0.000 2.498 95 G HA2 -0.346 3.613 3.960 -0.002 0.000 0.245 95 G HA3 -0.346 3.613 3.960 -0.002 0.000 0.245 95 G C 0.211 175.102 174.900 -0.016 0.000 1.204 95 G CA -0.171 44.975 45.100 0.076 0.000 0.933 95 G HN 0.340 nan 8.290 nan 0.000 0.574 96 N N 0.391 119.052 118.700 -0.065 0.000 2.699 96 N HA -0.037 4.701 4.740 -0.002 0.000 0.256 96 N C 1.488 176.976 175.510 -0.038 0.000 0.993 96 N CA 2.059 55.041 53.050 -0.113 0.000 0.759 96 N CB -0.970 37.365 38.487 -0.253 0.000 0.906 96 N HN 2.454 nan 8.380 nan 0.000 0.541 97 G N -1.801 107.044 108.800 0.074 0.000 2.253 97 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.251 97 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.251 97 G C 0.626 175.715 174.900 0.314 0.000 0.998 97 G CA 0.394 45.589 45.100 0.157 0.000 0.621 97 G HN 0.431 nan 8.290 nan 0.000 0.524 98 W N 2.249 123.621 121.300 0.119 0.000 2.595 98 W HA 0.186 4.844 4.660 -0.002 0.000 0.257 98 W C 2.353 178.962 176.519 0.151 0.000 1.267 98 W CA 0.953 58.437 57.345 0.233 0.000 1.300 98 W CB -0.307 29.375 29.460 0.370 0.000 1.120 98 W HN 0.660 nan 8.180 nan 0.000 0.618 99 E N 1.941 122.308 120.200 0.280 0.000 2.331 99 E HA -0.250 4.098 4.350 -0.002 0.000 0.199 99 E C 1.523 178.160 176.600 0.061 0.000 1.008 99 E CA 1.703 58.194 56.400 0.152 0.000 0.843 99 E CB -0.789 28.963 29.700 0.087 0.000 0.761 99 E HN 0.496 nan 8.360 nan 0.000 0.507 100 K N 0.386 120.764 120.400 -0.037 0.000 2.283 100 K HA -0.106 4.213 4.320 -0.002 0.000 0.202 100 K C 1.079 177.567 176.600 -0.188 0.000 1.048 100 K CA 1.079 57.273 56.287 -0.156 0.000 0.948 100 K CB -0.295 32.046 32.500 -0.265 0.000 0.742 100 K HN 0.130 nan 8.250 nan 0.000 0.458 101 H N 0.704 119.809 119.070 0.059 0.000 2.645 101 H HA 0.155 4.710 4.556 -0.002 0.000 0.300 101 H C -0.228 175.134 175.328 0.058 0.000 1.065 101 H CA -0.083 55.981 56.048 0.026 0.000 1.173 101 H CB -0.463 29.283 29.762 -0.026 0.000 1.383 101 H HN 0.265 nan 8.280 nan 0.000 0.566 102 M N 2.579 122.250 119.600 0.119 0.000 2.188 102 M HA 0.208 4.686 4.480 -0.002 0.000 0.354 102 M C -2.196 174.143 176.300 0.064 0.000 1.342 102 M CA -1.394 53.957 55.300 0.085 0.000 1.117 102 M CB 0.758 33.387 32.600 0.048 0.000 1.670 102 M HN -0.086 nan 8.290 nan 0.000 0.466 103 P HA 0.313 nan 4.420 nan 0.000 0.271 103 P C -0.860 176.457 177.300 0.029 0.000 1.218 103 P CA -0.243 62.884 63.100 0.044 0.000 0.780 103 P CB 0.417 32.141 31.700 0.040 0.000 0.901 104 K N 1.685 122.100 120.400 0.025 0.000 2.118 104 K HA 0.213 4.532 4.320 -0.002 0.000 0.240 104 K C 1.205 177.817 176.600 0.019 0.000 1.035 104 K CA -0.157 56.141 56.287 0.018 0.000 0.899 104 K CB -0.774 31.736 32.500 0.016 0.000 1.085 104 K HN 0.522 nan 8.250 nan 0.000 0.498 105 L N 0.005 121.238 121.223 0.016 0.000 2.291 105 L HA -0.091 4.248 4.340 -0.002 0.000 0.214 105 L C 1.772 178.653 176.870 0.019 0.000 1.120 105 L CA 0.853 55.704 54.840 0.019 0.000 0.799 105 L CB 0.035 42.105 42.059 0.018 0.000 0.925 105 L HN 0.842 nan 8.230 nan 0.000 0.446 106 D N 0.176 120.586 120.400 0.017 0.000 2.312 106 D HA -0.127 4.512 4.640 -0.002 0.000 0.211 106 D C 1.676 177.986 176.300 0.018 0.000 0.964 106 D CA 0.870 54.880 54.000 0.016 0.000 0.877 106 D CB 0.270 41.078 40.800 0.013 0.000 0.924 106 D HN 0.419 nan 8.370 nan 0.000 0.515 107 Q N -0.539 119.273 119.800 0.021 0.000 2.247 107 Q HA 0.245 4.584 4.340 -0.002 0.000 0.204 107 Q C -0.036 175.980 176.000 0.026 0.000 0.872 107 Q CA -0.051 55.767 55.803 0.024 0.000 0.951 107 Q CB 1.315 30.070 28.738 0.027 0.000 1.099 107 Q HN 0.195 nan 8.270 nan 0.000 0.501 108 L N 2.003 123.241 121.223 0.025 0.000 2.322 108 L HA 0.471 4.810 4.340 -0.002 0.000 0.281 108 L C -2.299 174.585 176.870 0.024 0.000 1.014 108 L CA -2.299 52.557 54.840 0.027 0.000 0.815 108 L CB 1.356 43.432 42.059 0.029 0.000 1.247 108 L HN -0.134 nan 8.230 nan 0.000 0.421 109 P HA 0.156 nan 4.420 nan 0.000 0.268 109 P C -0.888 176.421 177.300 0.015 0.000 1.204 109 P CA -0.126 62.984 63.100 0.016 0.000 0.768 109 P CB 0.754 32.462 31.700 0.014 0.000 0.842 110 I N 2.878 123.455 120.570 0.012 0.000 2.411 110 I HA 0.201 4.370 4.170 -0.002 0.000 0.284 110 I C 0.590 176.710 176.117 0.004 0.000 1.012 110 I CA -0.395 60.912 61.300 0.011 0.000 1.119 110 I CB 1.143 39.152 38.000 0.016 0.000 1.261 110 I HN 0.190 nan 8.210 nan 0.000 0.448 111 K N 5.396 125.794 120.400 -0.003 0.000 2.444 111 K HA 0.503 4.822 4.320 -0.002 0.000 0.193 111 K C 0.792 177.385 176.600 -0.011 0.000 1.024 111 K CA 0.387 56.669 56.287 -0.009 0.000 1.077 111 K CB -0.086 32.404 32.500 -0.017 0.000 0.833 111 K HN 0.925 nan 8.250 nan 0.000 0.517 112 G N 1.539 110.336 108.800 -0.006 0.000 2.610 112 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.304 112 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.304 112 G C -1.356 173.536 174.900 -0.013 0.000 1.309 112 G CA -0.870 44.226 45.100 -0.006 0.000 0.906 112 G HN 0.124 nan 8.290 nan 0.000 0.521 113 D N -0.046 120.346 120.400 -0.013 0.000 2.358 113 D HA 0.519 5.158 4.640 -0.002 0.000 0.244 113 D C 0.346 176.622 176.300 -0.041 0.000 1.163 113 D CA 0.501 54.487 54.000 -0.023 0.000 0.945 113 D CB 0.989 41.781 40.800 -0.013 0.000 1.152 113 D HN 0.370 nan 8.370 nan 0.000 0.451 114 T N 1.291 115.809 114.554 -0.061 0.000 2.756 114 T HA 0.480 4.828 4.350 -0.002 0.000 0.290 114 T C 0.159 174.824 174.700 -0.059 0.000 0.985 114 T CA -0.438 61.622 62.100 -0.067 0.000 0.955 114 T CB 0.252 69.062 68.868 -0.096 0.000 0.930 114 T HN 0.137 nan 8.240 nan 0.000 0.451 115 I N 5.031 125.570 120.570 -0.052 0.000 2.410 115 I HA 0.430 4.598 4.170 -0.002 0.000 0.286 115 I C -0.495 175.582 176.117 -0.065 0.000 1.009 115 I CA -0.892 60.376 61.300 -0.054 0.000 1.111 115 I CB 1.537 39.509 38.000 -0.047 0.000 1.262 115 I HN 0.344 nan 8.210 nan 0.000 0.443 116 I N 5.056 125.582 120.570 -0.074 0.000 2.336 116 I HA 0.373 4.541 4.170 -0.002 0.000 0.292 116 I C 1.032 177.070 176.117 -0.132 0.000 0.991 116 I CA 0.001 61.245 61.300 -0.093 0.000 1.227 116 I CB 1.326 39.278 38.000 -0.079 0.000 1.366 116 I HN 0.634 nan 8.210 nan 0.000 0.466 117 G N 6.062 114.763 108.800 -0.166 0.000 2.468 117 G HA2 0.144 4.103 3.960 -0.002 0.000 0.264 117 G HA3 0.144 4.103 3.960 -0.002 0.000 0.264 117 G C -0.107 174.578 174.900 -0.358 0.000 1.460 117 G CA -0.469 44.484 45.100 -0.245 0.000 1.060 117 G HN 0.666 nan 8.290 nan 0.000 0.543 118 N N -0.718 117.617 118.700 -0.608 0.000 2.492 118 N HA 0.396 5.135 4.740 -0.002 0.000 0.289 118 N C -0.410 174.660 175.510 -0.734 0.000 1.133 118 N CA -0.187 52.340 53.050 -0.872 0.000 0.961 118 N CB 1.384 38.743 38.487 -1.880 0.000 1.186 118 N HN 0.552 nan 8.380 nan 0.000 0.493 119 D N -0.500 119.645 120.400 -0.425 0.000 2.772 119 D HA -0.154 4.485 4.640 -0.002 0.000 0.233 119 D C -1.356 174.913 176.300 -0.052 0.000 1.143 119 D CA 0.453 54.388 54.000 -0.108 0.000 0.700 119 D CB -0.799 39.994 40.800 -0.012 0.000 1.076 119 D HN 0.189 nan 8.370 nan 0.000 0.430 120 V N 0.733 120.607 119.914 -0.067 0.000 2.472 120 V HA 0.496 4.614 4.120 -0.002 0.000 0.290 120 V C 0.247 176.418 176.094 0.128 0.000 1.037 120 V CA -0.718 61.575 62.300 -0.011 0.000 0.908 120 V CB 1.510 33.284 31.823 -0.082 0.000 0.985 120 V HN 0.317 nan 8.190 nan 0.000 0.454 121 W N 6.849 128.119 121.300 -0.050 0.000 2.318 121 W HA 0.622 5.281 4.660 -0.002 0.000 0.315 121 W C -1.022 175.472 176.519 -0.042 0.000 1.033 121 W CA -1.606 55.719 57.345 -0.034 0.000 1.275 121 W CB 0.845 30.311 29.460 0.010 0.000 1.250 121 W HN 0.319 nan 8.180 nan 0.000 0.421 122 I N 6.798 127.397 120.570 0.048 0.000 2.312 122 I HA 0.320 4.488 4.170 -0.002 0.000 0.290 122 I C 1.227 177.233 176.117 -0.185 0.000 1.008 122 I CA -0.530 60.693 61.300 -0.129 0.000 1.226 122 I CB 0.199 38.178 38.000 -0.036 0.000 1.371 122 I HN 0.564 nan 8.210 nan 0.000 0.468 123 G N 5.333 113.919 108.800 -0.357 0.000 2.667 123 G HA2 0.065 4.023 3.960 -0.002 0.000 0.250 123 G HA3 0.065 4.023 3.960 -0.002 0.000 0.250 123 G C 0.090 174.952 174.900 -0.064 0.000 1.212 123 G CA -0.531 44.414 45.100 -0.259 0.000 0.874 123 G HN 0.741 nan 8.290 nan 0.000 0.561 124 K N 0.194 120.589 120.400 -0.008 0.000 2.448 124 K HA 0.060 4.379 4.320 -0.002 0.000 0.278 124 K C -0.260 176.352 176.600 0.020 0.000 1.009 124 K CA 0.289 56.595 56.287 0.032 0.000 0.995 124 K CB 0.208 32.735 32.500 0.044 0.000 0.917 124 K HN 0.486 nan 8.250 nan 0.000 0.481 125 D N 0.989 121.417 120.400 0.048 0.000 2.945 125 D HA -0.147 4.492 4.640 -0.002 0.000 0.225 125 D C -0.596 175.716 176.300 0.020 0.000 1.158 125 D CA 0.681 54.706 54.000 0.041 0.000 0.805 125 D CB -1.279 39.538 40.800 0.028 0.000 1.098 125 D HN 0.251 nan 8.370 nan 0.000 0.426 126 V N 0.637 120.559 119.914 0.014 0.000 2.583 126 V HA 0.261 4.380 4.120 -0.002 0.000 0.287 126 V C 0.917 177.015 176.094 0.006 0.000 1.051 126 V CA -0.429 61.866 62.300 -0.008 0.000 1.010 126 V CB 1.955 33.758 31.823 -0.033 0.000 0.988 126 V HN -0.045 nan 8.190 nan 0.000 0.478 127 V N 5.941 125.851 119.914 -0.006 0.000 2.398 127 V HA 0.462 4.581 4.120 -0.002 0.000 0.286 127 V C -0.101 175.983 176.094 -0.016 0.000 1.026 127 V CA -0.559 61.738 62.300 -0.005 0.000 0.868 127 V CB 1.668 33.489 31.823 -0.003 0.000 0.982 127 V HN 0.559 nan 8.190 nan 0.000 0.443 128 I N 5.107 125.666 120.570 -0.018 0.000 2.339 128 I HA 0.522 4.691 4.170 -0.002 0.000 0.290 128 I C 0.605 176.702 176.117 -0.033 0.000 0.994 128 I CA -0.125 61.158 61.300 -0.029 0.000 1.191 128 I CB 1.410 39.392 38.000 -0.031 0.000 1.343 128 I HN 0.738 nan 8.210 nan 0.000 0.458 129 M N 7.464 127.043 119.600 -0.036 0.000 2.247 129 M HA 0.577 5.056 4.480 -0.002 0.000 0.326 129 M C -2.479 173.793 176.300 -0.046 0.000 1.134 129 M CA -1.601 53.676 55.300 -0.039 0.000 1.136 129 M CB -0.723 31.855 32.600 -0.037 0.000 1.454 129 M HN 0.355 nan 8.290 nan 0.000 0.467 130 P HA 0.417 nan 4.420 nan 0.000 0.268 130 P C 1.009 178.282 177.300 -0.045 0.000 1.205 130 P CA 1.670 64.738 63.100 -0.054 0.000 0.771 130 P CB 0.574 32.243 31.700 -0.051 0.000 0.858 131 G N 0.841 109.613 108.800 -0.047 0.000 2.148 131 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.254 131 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.254 131 G C 0.123 175.002 174.900 -0.035 0.000 0.981 131 G CA -0.172 44.906 45.100 -0.036 0.000 0.670 131 G HN 0.532 nan 8.290 nan 0.000 0.528 132 V N 0.001 119.891 119.914 -0.041 0.000 2.649 132 V HA 0.568 4.687 4.120 -0.002 0.000 0.292 132 V C 0.478 176.548 176.094 -0.041 0.000 1.055 132 V CA 0.031 62.308 62.300 -0.039 0.000 1.023 132 V CB 1.647 33.446 31.823 -0.041 0.000 0.992 132 V HN 0.297 nan 8.190 nan 0.000 0.480 133 K N 4.462 124.839 120.400 -0.037 0.000 2.323 133 K HA 0.665 4.984 4.320 -0.002 0.000 0.259 133 K C -1.088 175.486 176.600 -0.045 0.000 0.947 133 K CA -0.118 56.145 56.287 -0.040 0.000 0.819 133 K CB 1.710 34.191 32.500 -0.031 0.000 1.109 133 K HN 0.498 nan 8.250 nan 0.000 0.429 134 I N 2.440 122.975 120.570 -0.058 0.000 2.418 134 I HA 0.362 4.531 4.170 -0.002 0.000 0.287 134 I C 0.681 176.746 176.117 -0.087 0.000 1.008 134 I CA -0.904 60.356 61.300 -0.068 0.000 1.104 134 I CB 2.019 39.975 38.000 -0.074 0.000 1.264 134 I HN 0.656 nan 8.210 nan 0.000 0.438 135 G N 4.303 113.055 108.800 -0.079 0.000 2.636 135 G HA2 0.103 4.061 3.960 -0.002 0.000 0.246 135 G HA3 0.103 4.061 3.960 -0.002 0.000 0.246 135 G C -0.240 174.555 174.900 -0.176 0.000 1.216 135 G CA -0.450 44.594 45.100 -0.092 0.000 0.854 135 G HN 0.553 nan 8.290 nan 0.000 0.572 136 D N -0.386 119.887 120.400 -0.212 0.000 2.449 136 D HA 0.294 4.933 4.640 -0.002 0.000 0.236 136 D C 1.481 177.415 176.300 -0.610 0.000 1.149 136 D CA 1.476 55.248 54.000 -0.380 0.000 0.878 136 D CB 0.753 41.379 40.800 -0.290 0.000 1.198 136 D HN 0.852 nan 8.370 nan 0.000 0.446 137 G N 0.388 108.812 108.800 -0.627 0.000 2.203 137 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.263 137 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.263 137 G C 0.481 175.132 174.900 -0.414 0.000 1.012 137 G CA 0.575 45.238 45.100 -0.728 0.000 0.749 137 G HN 0.805 nan 8.290 nan 0.000 0.512 138 A N -0.752 121.920 122.820 -0.246 0.000 2.304 138 A HA 0.817 5.135 4.320 -0.002 0.000 0.271 138 A C 0.288 177.864 177.584 -0.013 0.000 1.091 138 A CA -0.207 51.771 52.037 -0.098 0.000 0.812 138 A CB 0.698 19.640 19.000 -0.096 0.000 1.056 138 A HN 0.790 nan 8.150 nan 0.000 0.489 139 I N 1.123 121.685 120.570 -0.012 0.000 2.466 139 I HA 0.327 4.496 4.170 -0.002 0.000 0.289 139 I C -1.074 174.950 176.117 -0.155 0.000 1.026 139 I CA -0.707 60.566 61.300 -0.044 0.000 1.078 139 I CB 2.109 40.122 38.000 0.021 0.000 1.249 139 I HN 0.257 nan 8.210 nan 0.000 0.429 140 V N 5.577 125.341 119.914 -0.249 0.000 2.357 140 V HA 0.478 4.597 4.120 -0.002 0.000 0.284 140 V C 0.697 176.589 176.094 -0.337 0.000 1.018 140 V CA -0.721 61.439 62.300 -0.233 0.000 0.841 140 V CB 1.327 33.048 31.823 -0.170 0.000 0.991 140 V HN 0.859 nan 8.190 nan 0.000 0.437 141 A N 4.332 126.993 122.820 -0.264 0.000 2.520 141 A HA 0.583 4.902 4.320 -0.002 0.000 0.235 141 A C 0.963 178.417 177.584 -0.218 0.000 1.065 141 A CA 0.510 52.390 52.037 -0.261 0.000 0.764 141 A CB 0.145 19.047 19.000 -0.162 0.000 1.002 141 A HN 1.460 nan 8.150 nan 0.000 0.502 142 A N 2.064 124.761 122.820 -0.204 0.000 2.466 142 A HA 0.382 4.701 4.320 -0.002 0.000 0.238 142 A C 1.035 178.572 177.584 -0.080 0.000 1.074 142 A CA 0.430 52.390 52.037 -0.128 0.000 0.774 142 A CB -0.265 18.684 19.000 -0.085 0.000 1.015 142 A HN 1.315 nan 8.150 nan 0.000 0.498 143 N N -0.698 117.972 118.700 -0.051 0.000 2.741 143 N HA -0.147 4.592 4.740 -0.002 0.000 0.251 143 N C -0.214 175.273 175.510 -0.038 0.000 1.112 143 N CA 1.206 54.236 53.050 -0.033 0.000 0.750 143 N CB -1.417 37.054 38.487 -0.025 0.000 1.119 143 N HN 0.600 nan 8.380 nan 0.000 0.561 144 S N 0.160 115.828 115.700 -0.053 0.000 2.610 144 S HA 0.516 4.984 4.470 -0.002 0.000 0.273 144 S C 0.585 175.162 174.600 -0.039 0.000 1.274 144 S CA -0.518 57.651 58.200 -0.052 0.000 1.023 144 S CB 2.693 65.850 63.200 -0.071 0.000 0.962 144 S HN 0.082 nan 8.310 nan 0.000 0.523 145 V N 3.075 122.968 119.914 -0.035 0.000 2.349 145 V HA 0.271 4.390 4.120 -0.002 0.000 0.284 145 V C -0.531 175.544 176.094 -0.033 0.000 1.014 145 V CA -0.656 61.627 62.300 -0.029 0.000 0.826 145 V CB 1.306 33.115 31.823 -0.024 0.000 1.009 145 V HN 0.682 nan 8.190 nan 0.000 0.431 146 V N 6.336 126.229 119.914 -0.035 0.000 2.385 146 V HA 0.184 4.303 4.120 -0.002 0.000 0.269 146 V C 0.939 177.013 176.094 -0.034 0.000 1.043 146 V CA 0.220 62.498 62.300 -0.037 0.000 0.906 146 V CB 1.282 33.080 31.823 -0.042 0.000 0.995 146 V HN 0.785 nan 8.190 nan 0.000 0.467 147 V N 2.133 122.028 119.914 -0.031 0.000 3.635 147 V HA 0.370 4.489 4.120 -0.002 0.000 0.266 147 V C 0.522 176.600 176.094 -0.027 0.000 1.316 147 V CA 0.408 62.690 62.300 -0.030 0.000 1.060 147 V CB -0.206 31.600 31.823 -0.028 0.000 0.820 147 V HN 0.828 nan 8.190 nan 0.000 0.447 148 K N -0.038 120.346 120.400 -0.027 0.000 2.400 148 K HA 0.549 4.868 4.320 -0.002 0.000 0.246 148 K C -1.351 175.234 176.600 -0.025 0.000 0.995 148 K CA -0.777 55.496 56.287 -0.024 0.000 0.840 148 K CB 1.711 34.200 32.500 -0.020 0.000 1.293 148 K HN -0.014 nan 8.250 nan 0.000 0.445 149 D N 1.019 121.405 120.400 -0.022 0.000 2.419 149 D HA 0.133 4.772 4.640 -0.002 0.000 0.236 149 D C -0.342 175.945 176.300 -0.023 0.000 1.165 149 D CA 0.403 54.389 54.000 -0.023 0.000 0.882 149 D CB 0.401 41.191 40.800 -0.017 0.000 1.201 149 D HN 0.404 nan 8.370 nan 0.000 0.443 150 I N 1.255 121.809 120.570 -0.027 0.000 2.447 150 I HA 0.387 4.556 4.170 -0.002 0.000 0.287 150 I C 0.295 176.401 176.117 -0.019 0.000 1.023 150 I CA -0.995 60.290 61.300 -0.025 0.000 1.083 150 I CB 1.750 39.727 38.000 -0.038 0.000 1.245 150 I HN 0.322 nan 8.210 nan 0.000 0.434 151 A N 7.886 130.705 122.820 -0.002 0.000 2.386 151 A HA 0.480 4.799 4.320 -0.002 0.000 0.246 151 A C -2.442 175.154 177.584 0.019 0.000 1.089 151 A CA -0.925 51.121 52.037 0.016 0.000 0.790 151 A CB -0.514 18.507 19.000 0.034 0.000 1.042 151 A HN 0.414 nan 8.150 nan 0.000 0.497 152 P HA 0.231 nan 4.420 nan 0.000 0.268 152 P C -0.771 176.629 177.300 0.166 0.000 1.204 152 P CA 0.583 63.709 63.100 0.044 0.000 0.768 152 P CB -0.126 31.650 31.700 0.128 0.000 0.842 153 Y N -0.876 119.479 120.300 0.091 0.000 3.589 153 Y HA -0.216 4.334 4.550 -0.001 0.000 0.218 153 Y C 0.385 176.307 175.900 0.037 0.000 1.234 153 Y CA 0.202 58.368 58.100 0.110 0.000 1.576 153 Y CB -1.551 37.034 38.460 0.209 0.000 1.487 153 Y HN 0.337 nan 8.280 nan 0.000 0.616 154 M N 0.504 120.158 119.600 0.089 0.000 2.528 154 M HA 0.489 4.968 4.480 -0.002 0.000 0.321 154 M C -0.494 175.806 176.300 0.000 0.000 1.153 154 M CA -1.062 54.261 55.300 0.039 0.000 0.951 154 M CB 1.728 34.342 32.600 0.023 0.000 1.705 154 M HN 0.202 nan 8.290 nan 0.000 0.451 155 L N 2.574 123.786 121.223 -0.017 0.000 2.265 155 L HA 0.766 5.105 4.340 -0.002 0.000 0.289 155 L C -0.705 176.136 176.870 -0.049 0.000 1.033 155 L CA 0.049 54.865 54.840 -0.040 0.000 0.814 155 L CB 0.697 42.730 42.059 -0.042 0.000 1.203 155 L HN 0.797 nan 8.230 nan 0.000 0.423 156 A N 3.320 126.101 122.820 -0.066 0.000 2.384 156 A HA 1.013 5.331 4.320 -0.002 0.000 0.312 156 A C -0.219 177.316 177.584 -0.082 0.000 1.113 156 A CA 0.013 52.013 52.037 -0.063 0.000 0.779 156 A CB 1.562 20.529 19.000 -0.055 0.000 1.307 156 A HN 0.985 nan 8.150 nan 0.000 0.436 157 G N -1.432 107.327 108.800 -0.067 0.000 2.576 157 G HA2 0.829 4.788 3.960 -0.002 0.000 0.290 157 G HA3 0.829 4.788 3.960 -0.002 0.000 0.290 157 G C -0.137 174.732 174.900 -0.052 0.000 1.442 157 G CA 0.336 45.394 45.100 -0.071 0.000 0.792 157 G HN 2.534 nan 8.290 nan 0.000 0.491 158 G N -0.190 108.580 108.800 -0.050 0.000 2.483 158 G HA2 0.384 4.343 3.960 -0.002 0.000 0.521 158 G HA3 0.384 4.343 3.960 -0.002 0.000 0.521 158 G C -1.020 173.860 174.900 -0.034 0.000 1.278 158 G CA 0.135 45.212 45.100 -0.037 0.000 0.965 158 G HN 2.010 nan 8.290 nan 0.000 0.504 159 N N 0.822 119.505 118.700 -0.028 0.000 2.747 159 N HA 0.550 5.289 4.740 -0.002 0.000 0.262 159 N C -2.445 173.052 175.510 -0.022 0.000 1.261 159 N CA -0.863 52.172 53.050 -0.025 0.000 0.809 159 N CB 1.010 39.484 38.487 -0.022 0.000 1.450 159 N HN 0.591 nan 8.380 nan 0.000 0.560 160 P HA 0.395 nan 4.420 nan 0.000 0.272 160 P C -0.655 176.629 177.300 -0.027 0.000 1.223 160 P CA -0.559 62.526 63.100 -0.024 0.000 0.784 160 P CB 0.584 32.271 31.700 -0.022 0.000 0.923 161 A N 2.595 125.396 122.820 -0.031 0.000 2.450 161 A HA 0.345 4.663 4.320 -0.002 0.000 0.255 161 A C 0.044 177.609 177.584 -0.032 0.000 1.096 161 A CA -0.167 51.848 52.037 -0.036 0.000 0.778 161 A CB -0.325 18.649 19.000 -0.044 0.000 1.031 161 A HN 0.567 nan 8.150 nan 0.000 0.494 162 N N 1.051 119.731 118.700 -0.032 0.000 2.265 162 N HA 0.271 5.010 4.740 -0.002 0.000 0.300 162 N C -1.014 174.479 175.510 -0.028 0.000 1.148 162 N CA -0.597 52.437 53.050 -0.026 0.000 0.772 162 N CB 1.448 39.923 38.487 -0.021 0.000 1.434 162 N HN 0.710 nan 8.380 nan 0.000 0.481 163 E N 1.034 121.221 120.200 -0.022 0.000 2.376 163 E HA 0.112 4.461 4.350 -0.002 0.000 0.266 163 E C 0.665 177.253 176.600 -0.020 0.000 1.009 163 E CA 0.203 56.591 56.400 -0.020 0.000 0.902 163 E CB 1.193 30.886 29.700 -0.011 0.000 0.972 163 E HN 0.493 nan 8.360 nan 0.000 0.439 164 I N 2.229 122.785 120.570 -0.024 0.000 2.729 164 I HA -0.026 4.143 4.170 -0.002 0.000 0.256 164 I C 0.233 176.338 176.117 -0.019 0.000 1.115 164 I CA 0.504 61.790 61.300 -0.023 0.000 1.446 164 I CB 0.188 38.170 38.000 -0.031 0.000 1.176 164 I HN 0.488 nan 8.210 nan 0.000 0.446 165 K N -0.229 120.159 120.400 -0.020 0.000 2.703 165 K HA 0.283 4.602 4.320 -0.002 0.000 0.285 165 K C -1.274 175.313 176.600 -0.022 0.000 1.014 165 K CA -0.713 55.562 56.287 -0.019 0.000 0.858 165 K CB 0.658 33.143 32.500 -0.024 0.000 1.467 165 K HN -0.167 nan 8.250 nan 0.000 0.383 166 Q N 1.313 121.104 119.800 -0.016 0.000 2.296 166 Q HA 0.206 4.545 4.340 -0.002 0.000 0.262 166 Q C 0.300 176.243 176.000 -0.095 0.000 0.981 166 Q CA -0.215 55.581 55.803 -0.013 0.000 0.905 166 Q CB 0.939 29.689 28.738 0.020 0.000 1.186 166 Q HN 0.504 nan 8.270 nan 0.000 0.399 167 R N 1.849 122.242 120.500 -0.178 0.000 2.096 167 R HA -0.076 4.263 4.340 -0.002 0.000 0.235 167 R C 0.013 175.784 176.300 -0.880 0.000 1.127 167 R CA 1.236 56.995 56.100 -0.569 0.000 0.968 167 R CB 0.151 30.025 30.300 -0.709 0.000 0.861 167 R HN 0.391 nan 8.270 nan 0.000 0.440 168 F N -0.430 119.537 119.950 0.028 0.000 2.790 168 F HA 0.179 4.705 4.527 -0.002 0.000 0.337 168 F C -0.078 175.714 175.800 -0.013 0.000 1.163 168 F CA -1.720 56.271 58.000 -0.015 0.000 0.997 168 F CB 0.349 39.303 39.000 -0.077 0.000 1.437 168 F HN -0.102 nan 8.300 nan 0.000 0.512 169 D N 0.335 120.854 120.400 0.199 0.000 2.344 169 D HA 0.067 4.706 4.640 -0.002 0.000 0.244 169 D C 0.573 176.920 176.300 0.079 0.000 1.134 169 D CA -0.190 53.870 54.000 0.099 0.000 0.930 169 D CB 1.401 42.241 40.800 0.067 0.000 1.175 169 D HN 0.500 nan 8.370 nan 0.000 0.437 170 Q N 0.446 120.280 119.800 0.057 0.000 2.096 170 Q HA -0.230 4.108 4.340 -0.002 0.000 0.204 170 Q C 1.403 177.422 176.000 0.031 0.000 0.982 170 Q CA 1.974 57.806 55.803 0.049 0.000 0.850 170 Q CB -0.510 28.253 28.738 0.042 0.000 0.901 170 Q HN 0.612 nan 8.270 nan 0.000 0.422 171 D N -1.502 118.910 120.400 0.019 0.000 2.144 171 D HA -0.114 4.525 4.640 -0.002 0.000 0.199 171 D C 1.442 177.729 176.300 -0.020 0.000 0.984 171 D CA 1.593 55.594 54.000 0.003 0.000 0.834 171 D CB -0.161 40.639 40.800 0.001 0.000 0.955 171 D HN 0.330 nan 8.370 nan 0.000 0.465 172 T N 0.153 114.687 114.554 -0.033 0.000 2.777 172 T HA -0.041 4.307 4.350 -0.002 0.000 0.266 172 T C 2.143 176.755 174.700 -0.146 0.000 1.040 172 T CA 0.707 62.743 62.100 -0.106 0.000 1.141 172 T CB -0.088 68.701 68.868 -0.132 0.000 0.868 172 T HN 0.191 nan 8.240 nan 0.000 0.444 173 I N 1.566 122.084 120.570 -0.087 0.000 2.179 173 I HA -0.195 3.974 4.170 -0.002 0.000 0.242 173 I C 2.422 178.538 176.117 -0.002 0.000 1.088 173 I CA 0.951 62.197 61.300 -0.090 0.000 1.357 173 I CB -0.419 37.613 38.000 0.053 0.000 1.051 173 I HN 0.178 nan 8.210 nan 0.000 0.409 174 N N 0.774 119.485 118.700 0.018 0.000 2.149 174 N HA -0.219 4.519 4.740 -0.002 0.000 0.188 174 N C 1.850 177.368 175.510 0.014 0.000 1.019 174 N CA 1.373 54.442 53.050 0.032 0.000 0.857 174 N CB -0.312 38.190 38.487 0.025 0.000 0.997 174 N HN 0.504 nan 8.380 nan 0.000 0.426 175 Q N 0.294 120.082 119.800 -0.020 0.000 2.046 175 Q HA 0.016 4.354 4.340 -0.002 0.000 0.200 175 Q C 2.301 178.278 176.000 -0.038 0.000 0.975 175 Q CA 0.752 56.537 55.803 -0.030 0.000 0.836 175 Q CB -0.129 28.578 28.738 -0.051 0.000 0.896 175 Q HN 0.336 nan 8.270 nan 0.000 0.428 176 L N 0.526 121.710 121.223 -0.063 0.000 2.042 176 L HA -0.237 4.101 4.340 -0.002 0.000 0.210 176 L C 2.343 179.227 176.870 0.023 0.000 1.076 176 L CA 1.031 55.849 54.840 -0.037 0.000 0.749 176 L CB -0.422 41.594 42.059 -0.072 0.000 0.893 176 L HN 0.280 nan 8.230 nan 0.000 0.432 177 L N 0.097 121.387 121.223 0.112 0.000 2.079 177 L HA -0.210 4.128 4.340 -0.002 0.000 0.210 177 L C 1.629 178.534 176.870 0.058 0.000 1.081 177 L CA 1.295 56.231 54.840 0.159 0.000 0.752 177 L CB -0.600 41.566 42.059 0.178 0.000 0.896 177 L HN 0.496 nan 8.230 nan 0.000 0.433 178 D N -1.447 118.962 120.400 0.016 0.000 2.358 178 D HA 0.026 4.665 4.640 -0.002 0.000 0.224 178 D C 1.531 177.811 176.300 -0.033 0.000 1.123 178 D CA 0.217 54.218 54.000 0.001 0.000 0.833 178 D CB 0.087 40.900 40.800 0.021 0.000 0.946 178 D HN 0.310 nan 8.370 nan 0.000 0.505 179 I N 0.042 120.545 120.570 -0.112 0.000 3.300 179 I HA 0.029 4.198 4.170 -0.002 0.000 0.279 179 I C 0.203 176.067 176.117 -0.421 0.000 1.172 179 I CA -0.247 60.972 61.300 -0.136 0.000 1.431 179 I CB 0.090 38.024 38.000 -0.110 0.000 1.240 179 I HN -0.188 nan 8.210 nan 0.000 0.453 180 K N 2.482 122.404 120.400 -0.796 0.000 3.689 180 K HA -0.206 4.113 4.320 -0.002 0.000 0.276 180 K C 0.713 176.223 176.600 -1.816 0.000 0.932 180 K CA 0.471 55.776 56.287 -1.636 0.000 0.758 180 K CB -1.319 30.692 32.500 -0.816 0.000 1.500 180 K HN 0.677 nan 8.250 nan 0.000 0.448 181 W N 0.290 120.498 121.300 -1.820 0.000 2.364 181 W HA -0.232 4.427 4.660 -0.002 0.000 0.281 181 W C 1.120 176.961 176.519 -1.130 0.000 1.219 181 W CA 1.349 57.489 57.345 -2.007 0.000 1.220 181 W CB -1.178 27.371 29.460 -1.518 0.000 1.127 181 W HN 0.622 nan 8.180 nan 0.000 0.556 182 W N 1.898 122.496 121.300 -1.170 0.000 2.468 182 W HA -0.004 4.655 4.660 -0.001 0.000 0.262 182 W C 1.290 177.694 176.519 -0.191 0.000 1.241 182 W CA 1.048 57.929 57.345 -0.774 0.000 1.232 182 W CB -1.811 27.139 29.460 -0.850 0.000 1.124 182 W HN -0.236 nan 8.180 nan 0.000 0.597 183 N N -0.629 117.959 118.700 -0.187 0.000 2.336 183 N HA -0.034 4.705 4.740 -0.002 0.000 0.189 183 N C -0.064 175.582 175.510 0.226 0.000 1.113 183 N CA 0.199 53.295 53.050 0.077 0.000 0.858 183 N CB -0.319 38.193 38.487 0.041 0.000 0.970 183 N HN 0.015 nan 8.380 nan 0.000 0.471 184 W N 2.332 123.664 121.300 0.053 0.000 2.150 184 W HA 0.264 4.923 4.660 -0.003 0.000 0.341 184 W C -1.865 174.719 176.519 0.108 0.000 1.276 184 W CA -2.316 55.069 57.345 0.066 0.000 1.238 184 W CB -1.014 28.486 29.460 0.066 0.000 1.128 184 W HN -0.092 nan 8.180 nan 0.000 0.581 185 P HA -0.083 nan 4.420 nan 0.000 0.265 185 P C 1.151 178.589 177.300 0.230 0.000 1.193 185 P CA -0.064 63.162 63.100 0.209 0.000 0.765 185 P CB 0.532 32.303 31.700 0.119 0.000 0.823 186 I N 3.427 124.132 120.570 0.224 0.000 2.300 186 I HA -0.298 3.871 4.170 -0.002 0.000 0.252 186 I C 1.452 177.666 176.117 0.163 0.000 1.119 186 I CA 1.953 63.386 61.300 0.223 0.000 1.384 186 I CB -0.586 37.558 38.000 0.241 0.000 1.062 186 I HN 0.402 nan 8.210 nan 0.000 0.426 187 D N -0.153 120.322 120.400 0.125 0.000 2.224 187 D HA -0.167 4.471 4.640 -0.002 0.000 0.205 187 D C 2.028 178.368 176.300 0.067 0.000 0.965 187 D CA 1.095 55.144 54.000 0.083 0.000 0.852 187 D CB -0.570 40.264 40.800 0.058 0.000 0.947 187 D HN 0.331 nan 8.370 nan 0.000 0.494 188 I N 0.805 121.423 120.570 0.080 0.000 2.406 188 I HA -0.081 4.088 4.170 -0.002 0.000 0.249 188 I C 2.596 178.792 176.117 0.132 0.000 1.122 188 I CA 0.391 61.716 61.300 0.041 0.000 1.431 188 I CB -0.622 37.353 38.000 -0.042 0.000 1.087 188 I HN 0.027 nan 8.210 nan 0.000 0.424 189 I N 1.214 121.924 120.570 0.233 0.000 2.163 189 I HA -0.328 3.841 4.170 -0.002 0.000 0.243 189 I C 2.265 178.433 176.117 0.085 0.000 1.085 189 I CA 1.287 62.724 61.300 0.227 0.000 1.347 189 I CB -0.609 37.528 38.000 0.228 0.000 1.044 189 I HN 0.266 nan 8.210 nan 0.000 0.408 190 N N 1.209 119.952 118.700 0.072 0.000 2.137 190 N HA -0.217 4.522 4.740 -0.002 0.000 0.190 190 N C 1.724 177.241 175.510 0.011 0.000 1.017 190 N CA 1.980 55.050 53.050 0.034 0.000 0.859 190 N CB -0.431 38.084 38.487 0.047 0.000 1.002 190 N HN 0.562 nan 8.380 nan 0.000 0.428 191 E N 0.481 120.691 120.200 0.016 0.000 2.445 191 E HA 0.089 4.438 4.350 -0.002 0.000 0.189 191 E C 0.818 177.411 176.600 -0.012 0.000 1.069 191 E CA 0.170 56.567 56.400 -0.005 0.000 0.871 191 E CB -0.503 29.189 29.700 -0.014 0.000 0.991 191 E HN 0.429 nan 8.360 nan 0.000 0.481 192 N N -1.061 117.636 118.700 -0.005 0.000 2.082 192 N HA 0.191 4.930 4.740 -0.002 0.000 0.228 192 N C 1.370 176.819 175.510 -0.102 0.000 1.341 192 N CA 0.012 53.053 53.050 -0.016 0.000 0.873 192 N CB 0.642 39.186 38.487 0.095 0.000 1.137 192 N HN 0.301 nan 8.380 nan 0.000 0.505 193 I N 1.596 122.096 120.570 -0.117 0.000 2.145 193 I HA -0.302 3.867 4.170 -0.002 0.000 0.244 193 I C 1.573 177.576 176.117 -0.190 0.000 1.075 193 I CA 1.568 62.753 61.300 -0.191 0.000 1.332 193 I CB -0.090 37.834 38.000 -0.127 0.000 1.033 193 I HN -0.020 nan 8.210 nan 0.000 0.410 194 D N 1.071 121.396 120.400 -0.124 0.000 2.178 194 D HA -0.152 4.487 4.640 -0.002 0.000 0.201 194 D C 2.378 178.603 176.300 -0.124 0.000 0.980 194 D CA 1.746 55.682 54.000 -0.107 0.000 0.842 194 D CB -0.156 40.602 40.800 -0.071 0.000 0.948 194 D HN 0.383 nan 8.370 nan 0.000 0.472 195 K N 0.602 120.925 120.400 -0.128 0.000 2.228 195 K HA 0.042 4.360 4.320 -0.002 0.000 0.202 195 K C 2.078 178.556 176.600 -0.203 0.000 1.051 195 K CA 0.460 56.670 56.287 -0.128 0.000 0.960 195 K CB -0.723 31.727 32.500 -0.083 0.000 0.743 195 K HN 0.202 nan 8.250 nan 0.000 0.458 196 I N 0.230 120.613 120.570 -0.313 0.000 2.500 196 I HA -0.060 4.109 4.170 -0.002 0.000 0.252 196 I C 2.159 178.044 176.117 -0.385 0.000 1.142 196 I CA 0.621 61.606 61.300 -0.526 0.000 1.451 196 I CB 0.079 37.500 38.000 -0.965 0.000 1.093 196 I HN 0.160 nan 8.210 nan 0.000 0.430 197 L N 0.854 121.914 121.223 -0.271 0.000 2.291 197 L HA -0.139 4.200 4.340 -0.002 0.000 0.214 197 L C 1.416 178.227 176.870 -0.099 0.000 1.120 197 L CA 0.895 55.637 54.840 -0.164 0.000 0.799 197 L CB -0.420 41.562 42.059 -0.128 0.000 0.925 197 L HN 0.419 nan 8.230 nan 0.000 0.446 198 D N -3.577 116.756 120.400 -0.113 0.000 2.469 198 D HA -0.020 4.619 4.640 -0.002 0.000 0.215 198 D C 0.493 176.727 176.300 -0.109 0.000 1.154 198 D CA -0.240 53.713 54.000 -0.077 0.000 0.832 198 D CB -0.040 40.723 40.800 -0.062 0.000 1.008 198 D HN -0.044 nan 8.370 nan 0.000 0.506 199 N N -0.520 118.081 118.700 -0.166 0.000 2.878 199 N HA -0.192 4.547 4.740 -0.002 0.000 0.247 199 N C 0.646 176.047 175.510 -0.180 0.000 1.021 199 N CA 1.125 54.038 53.050 -0.229 0.000 0.873 199 N CB -1.797 36.484 38.487 -0.343 0.000 1.128 199 N HN 0.382 nan 8.380 nan 0.000 0.571 200 S N -0.849 114.770 115.700 -0.134 0.000 2.593 200 S HA 0.077 4.546 4.470 -0.002 0.000 0.217 200 S C 1.803 176.356 174.600 -0.078 0.000 0.966 200 S CA 0.239 58.381 58.200 -0.097 0.000 0.914 200 S CB -0.536 62.620 63.200 -0.074 0.000 0.776 200 S HN 0.552 nan 8.310 nan 0.000 0.523 201 I N 0.517 121.033 120.570 -0.091 0.000 2.756 201 I HA -0.001 4.168 4.170 -0.002 0.000 0.262 201 I C 2.159 178.271 176.117 -0.008 0.000 1.225 201 I CA 0.817 62.101 61.300 -0.027 0.000 1.472 201 I CB -0.794 37.188 38.000 -0.030 0.000 1.094 201 I HN 0.381 nan 8.210 nan 0.000 0.454 202 I N -0.428 120.107 120.570 -0.059 0.000 3.176 202 I HA -0.017 4.152 4.170 -0.002 0.000 0.275 202 I C 1.285 177.381 176.117 -0.035 0.000 1.298 202 I CA 0.652 61.920 61.300 -0.053 0.000 1.445 202 I CB -0.383 37.558 38.000 -0.099 0.000 1.075 202 I HN 0.129 nan 8.210 nan 0.000 0.482 203 R N 2.028 122.509 120.500 -0.033 0.000 3.311 203 R HA 0.375 4.713 4.340 -0.002 0.000 0.332 203 R C -0.511 175.778 176.300 -0.018 0.000 1.317 203 R CA -0.135 55.949 56.100 -0.028 0.000 1.192 203 R CB 0.225 30.505 30.300 -0.035 0.000 1.454 203 R HN 0.386 nan 8.270 nan 0.000 0.605 204 E N 0.000 120.197 120.200 -0.006 0.000 2.725 204 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 204 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 204 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 204 E HN 0.000 nan 8.360 nan 0.000 0.440