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 2zsc_1_B DATA FIRST_RESID 2 DATA SEQUENCE SDVQSSLTGT WYNELNSKME LTANKDGTLT GKYLSKVGDV YVPYPLSGRY DATA SEQUENCE NLQPPAGQGV ALGWAVSWEN SKIHSATTWS GQFFSESSPV ILTQWLLSSS DATA SEQUENCE TARGDVWEST LVGNDSFTKT APT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.640 174.600 0.067 0.000 1.055 2 S CA 0.000 58.231 58.200 0.052 0.000 1.107 2 S CB 0.000 63.234 63.200 0.056 0.000 0.593 3 D N 1.276 121.718 120.400 0.070 0.000 2.361 3 D HA 0.348 4.987 4.640 -0.002 0.000 0.239 3 D C 1.574 177.952 176.300 0.129 0.000 1.200 3 D CA -0.546 53.509 54.000 0.091 0.000 0.915 3 D CB 0.159 41.009 40.800 0.083 0.000 1.170 3 D HN 0.304 nan 8.370 nan 0.000 0.444 4 V N 0.921 120.942 119.914 0.178 0.000 2.332 4 V HA -0.330 3.789 4.120 -0.002 0.000 0.248 4 V C 2.511 178.701 176.094 0.160 0.000 1.055 4 V CA 2.463 64.911 62.300 0.247 0.000 1.038 4 V CB -1.276 30.767 31.823 0.366 0.000 0.651 4 V HN 0.752 nan 8.190 nan 0.000 0.450 5 Q N 1.353 121.222 119.800 0.116 0.000 2.181 5 Q HA -0.225 4.114 4.340 -0.002 0.000 0.205 5 Q C 2.182 178.178 176.000 -0.006 0.000 0.980 5 Q CA 2.220 58.015 55.803 -0.012 0.000 0.862 5 Q CB -0.749 28.009 28.738 0.034 0.000 0.905 5 Q HN 0.702 nan 8.270 nan 0.000 0.429 6 S N 1.102 116.831 115.700 0.048 0.000 2.399 6 S HA -0.169 4.300 4.470 -0.002 0.000 0.231 6 S C 2.097 176.736 174.600 0.066 0.000 1.022 6 S CA 1.292 59.518 58.200 0.044 0.000 0.983 6 S CB -0.452 62.781 63.200 0.054 0.000 0.803 6 S HN 0.608 nan 8.310 nan 0.000 0.480 7 S N 0.517 116.301 115.700 0.139 0.000 2.492 7 S HA 0.275 4.744 4.470 -0.002 0.000 0.218 7 S C 1.594 176.328 174.600 0.225 0.000 1.016 7 S CA 0.197 58.550 58.200 0.255 0.000 0.916 7 S CB -0.307 63.146 63.200 0.422 0.000 0.791 7 S HN 0.359 nan 8.310 nan 0.000 0.513 8 L N 2.443 123.638 121.223 -0.046 0.000 2.202 8 L HA 0.358 4.697 4.340 -0.002 0.000 0.205 8 L C 0.521 177.284 176.870 -0.177 0.000 1.083 8 L CA 1.165 55.734 54.840 -0.450 0.000 0.790 8 L CB -0.992 40.584 42.059 -0.804 0.000 0.942 8 L HN 0.130 nan 8.230 nan 0.000 0.452 9 T N 1.174 115.628 114.554 -0.168 0.000 2.902 9 T HA 0.491 4.840 4.350 -0.002 0.000 0.301 9 T C 0.256 174.899 174.700 -0.095 0.000 1.012 9 T CA 0.674 62.690 62.100 -0.141 0.000 1.151 9 T CB 0.076 68.867 68.868 -0.129 0.000 0.946 9 T HN 0.731 nan 8.240 nan 0.000 0.542 10 G N 2.472 111.204 108.800 -0.114 0.000 2.340 10 G HA2 0.216 4.175 3.960 -0.002 0.000 0.282 10 G HA3 0.216 4.175 3.960 -0.002 0.000 0.282 10 G C -0.824 173.922 174.900 -0.256 0.000 1.312 10 G CA -0.983 43.995 45.100 -0.203 0.000 0.942 10 G HN 0.675 nan 8.290 nan 0.000 0.495 11 T N 0.594 114.911 114.554 -0.396 0.000 2.806 11 T HA 0.589 4.938 4.350 -0.002 0.000 0.290 11 T C -1.010 173.262 174.700 -0.714 0.000 0.966 11 T CA 0.415 62.239 62.100 -0.459 0.000 1.060 11 T CB 0.751 69.379 68.868 -0.401 0.000 0.927 11 T HN 0.450 nan 8.240 nan 0.000 0.485 12 W N 1.778 122.747 121.300 -0.551 0.000 2.844 12 W HA 0.612 5.282 4.660 0.016 0.000 0.340 12 W C -1.267 175.001 176.519 -0.418 0.000 1.093 12 W CA -0.930 56.208 57.345 -0.345 0.000 1.212 12 W CB 1.336 30.648 29.460 -0.246 0.000 1.422 12 W HN 0.571 nan 8.180 nan 0.000 0.515 13 Y N 2.381 122.923 120.300 0.402 0.000 2.425 13 Y HA 0.324 4.876 4.550 0.002 0.000 0.344 13 Y C 0.380 176.418 175.900 0.228 0.000 0.969 13 Y CA -1.241 57.009 58.100 0.250 0.000 1.052 13 Y CB 1.354 39.880 38.460 0.109 0.000 1.215 13 Y HN 0.437 nan 8.280 nan 0.000 0.451 14 N N 0.519 119.324 118.700 0.174 0.000 2.604 14 N HA 0.107 4.846 4.740 -0.002 0.000 0.297 14 N C 0.833 176.356 175.510 0.021 0.000 1.266 14 N CA -0.621 52.350 53.050 -0.131 0.000 0.961 14 N CB 0.407 38.513 38.487 -0.636 0.000 1.166 14 N HN 0.666 nan 8.380 nan 0.000 0.601 15 E N 0.074 120.273 120.200 -0.003 0.000 2.265 15 E HA -0.145 4.204 4.350 -0.002 0.000 0.196 15 E C 1.128 177.763 176.600 0.059 0.000 0.996 15 E CA 1.134 57.560 56.400 0.044 0.000 0.832 15 E CB -0.571 29.158 29.700 0.048 0.000 0.756 15 E HN 0.682 nan 8.360 nan 0.000 0.491 16 L N 0.504 121.770 121.223 0.072 0.000 2.591 16 L HA 0.086 4.425 4.340 -0.002 0.000 0.228 16 L C 0.541 177.462 176.870 0.085 0.000 1.133 16 L CA 0.296 55.185 54.840 0.083 0.000 0.880 16 L CB -0.629 41.493 42.059 0.105 0.000 1.033 16 L HN 0.087 nan 8.230 nan 0.000 0.450 17 N N -0.454 118.303 118.700 0.095 0.000 2.782 17 N HA -0.184 4.555 4.740 -0.002 0.000 0.251 17 N C -0.098 175.499 175.510 0.144 0.000 1.101 17 N CA 0.726 53.847 53.050 0.119 0.000 0.764 17 N CB -1.168 37.365 38.487 0.077 0.000 1.122 17 N HN 0.209 nan 8.380 nan 0.000 0.561 18 S N 0.397 116.178 115.700 0.135 0.000 2.572 18 S HA 0.181 4.650 4.470 -0.002 0.000 0.279 18 S C 0.382 175.001 174.600 0.032 0.000 1.341 18 S CA -0.176 58.081 58.200 0.094 0.000 1.043 18 S CB 1.530 64.829 63.200 0.164 0.000 0.887 18 S HN 0.335 nan 8.310 nan 0.000 0.516 19 K N 2.237 122.561 120.400 -0.127 0.000 2.413 19 K HA 0.481 4.800 4.320 -0.002 0.000 0.257 19 K C -1.114 175.214 176.600 -0.453 0.000 0.946 19 K CA -0.366 55.777 56.287 -0.240 0.000 0.823 19 K CB 0.968 33.403 32.500 -0.110 0.000 1.109 19 K HN 0.665 nan 8.250 nan 0.000 0.427 20 M N 4.393 123.707 119.600 -0.475 0.000 2.227 20 M HA 0.279 4.758 4.480 -0.002 0.000 0.335 20 M C -1.017 175.069 176.300 -0.358 0.000 1.053 20 M CA -0.345 54.654 55.300 -0.501 0.000 0.973 20 M CB 1.284 33.524 32.600 -0.601 0.000 1.623 20 M HN 0.495 nan 8.290 nan 0.000 0.434 21 E N 5.545 125.568 120.200 -0.295 0.000 2.035 21 E HA 0.264 4.613 4.350 -0.002 0.000 0.271 21 E C -1.343 175.106 176.600 -0.252 0.000 0.953 21 E CA -0.515 55.742 56.400 -0.238 0.000 0.777 21 E CB 1.375 30.966 29.700 -0.182 0.000 1.104 21 E HN 0.553 nan 8.360 nan 0.000 0.408 22 L N 2.636 123.706 121.223 -0.255 0.000 2.295 22 L HA 0.377 4.716 4.340 -0.002 0.000 0.285 22 L C -0.270 176.444 176.870 -0.259 0.000 1.035 22 L CA -0.164 54.474 54.840 -0.336 0.000 0.806 22 L CB 1.966 43.748 42.059 -0.461 0.000 1.214 22 L HN 0.310 nan 8.230 nan 0.000 0.426 23 T N 4.139 118.538 114.554 -0.258 0.000 2.812 23 T HA 0.807 5.156 4.350 -0.002 0.000 0.282 23 T C -0.774 173.789 174.700 -0.228 0.000 0.990 23 T CA -0.311 61.667 62.100 -0.204 0.000 0.960 23 T CB 0.864 69.650 68.868 -0.135 0.000 0.948 23 T HN 0.872 nan 8.240 nan 0.000 0.438 24 A N 5.452 128.114 122.820 -0.264 0.000 2.249 24 A HA 0.647 4.966 4.320 -0.002 0.000 0.314 24 A C 0.197 177.755 177.584 -0.044 0.000 1.290 24 A CA -0.813 51.027 52.037 -0.329 0.000 0.893 24 A CB 0.250 18.804 19.000 -0.743 0.000 1.165 24 A HN 0.865 nan 8.150 nan 0.000 0.530 25 N N 1.603 120.377 118.700 0.124 0.000 2.495 25 N HA 0.359 5.098 4.740 -0.002 0.000 0.280 25 N C 1.373 176.988 175.510 0.175 0.000 1.168 25 N CA 0.308 53.425 53.050 0.113 0.000 0.978 25 N CB 1.187 39.715 38.487 0.068 0.000 1.191 25 N HN 0.680 nan 8.380 nan 0.000 0.497 26 K N 0.392 120.847 120.400 0.092 0.000 2.209 26 K HA -0.155 4.164 4.320 -0.002 0.000 0.204 26 K C 0.928 177.539 176.600 0.019 0.000 1.048 26 K CA 1.936 58.263 56.287 0.067 0.000 0.940 26 K CB -0.778 31.743 32.500 0.036 0.000 0.729 26 K HN 0.778 nan 8.250 nan 0.000 0.451 27 D N -2.256 118.151 120.400 0.010 0.000 2.336 27 D HA 0.175 4.814 4.640 -0.002 0.000 0.229 27 D C 1.117 177.367 176.300 -0.084 0.000 1.061 27 D CA 0.749 54.732 54.000 -0.029 0.000 0.875 27 D CB -0.270 40.523 40.800 -0.012 0.000 0.904 27 D HN 0.652 nan 8.370 nan 0.000 0.525 28 G N 0.082 108.798 108.800 -0.140 0.000 2.175 28 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.244 28 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.244 28 G C 0.446 175.277 174.900 -0.115 0.000 0.982 28 G CA 0.441 45.290 45.100 -0.418 0.000 0.641 28 G HN 0.779 nan 8.290 nan 0.000 0.527 29 T N -0.758 113.849 114.554 0.089 0.000 2.899 29 T HA 0.739 5.088 4.350 -0.002 0.000 0.284 29 T C 0.181 175.006 174.700 0.207 0.000 1.004 29 T CA -0.706 61.472 62.100 0.131 0.000 1.043 29 T CB 2.237 71.140 68.868 0.059 0.000 1.013 29 T HN 0.543 nan 8.240 nan 0.000 0.518 30 L N 2.372 123.664 121.223 0.115 0.000 2.346 30 L HA 0.682 5.021 4.340 -0.002 0.000 0.276 30 L C 0.589 177.424 176.870 -0.058 0.000 1.006 30 L CA -0.840 53.986 54.840 -0.023 0.000 0.817 30 L CB 2.165 44.179 42.059 -0.076 0.000 1.272 30 L HN 1.094 nan 8.230 nan 0.000 0.421 31 T N -0.990 113.494 114.554 -0.117 0.000 2.838 31 T HA 0.975 5.324 4.350 -0.002 0.000 0.292 31 T C -0.104 174.493 174.700 -0.171 0.000 1.113 31 T CA -0.241 61.793 62.100 -0.110 0.000 1.008 31 T CB 2.424 71.249 68.868 -0.071 0.000 1.259 31 T HN 1.023 nan 8.240 nan 0.000 0.520 32 G N 0.286 109.001 108.800 -0.142 0.000 2.278 32 G HA2 0.336 4.295 3.960 -0.002 0.000 0.265 32 G HA3 0.336 4.295 3.960 -0.002 0.000 0.265 32 G C -2.076 172.747 174.900 -0.128 0.000 1.329 32 G CA -0.925 44.080 45.100 -0.158 0.000 1.017 32 G HN 0.825 nan 8.290 nan 0.000 0.472 33 K N -0.857 119.465 120.400 -0.130 0.000 2.469 33 K HA 0.575 4.894 4.320 -0.002 0.000 0.254 33 K C -1.991 174.587 176.600 -0.037 0.000 0.939 33 K CA -0.736 55.511 56.287 -0.066 0.000 0.812 33 K CB 3.065 35.525 32.500 -0.067 0.000 1.301 33 K HN 0.565 nan 8.250 nan 0.000 0.433 34 Y N 2.148 122.410 120.300 -0.064 0.000 2.338 34 Y HA 0.388 4.951 4.550 0.021 0.000 0.333 34 Y C -1.546 174.459 175.900 0.176 0.000 0.968 34 Y CA -1.158 56.947 58.100 0.007 0.000 1.123 34 Y CB 1.200 39.652 38.460 -0.013 0.000 1.165 34 Y HN 0.467 nan 8.280 nan 0.000 0.452 35 L N 7.048 128.307 121.223 0.059 0.000 2.295 35 L HA 0.505 4.844 4.340 -0.002 0.000 0.281 35 L C -0.517 176.489 176.870 0.227 0.000 1.018 35 L CA -0.277 54.685 54.840 0.203 0.000 0.841 35 L CB 0.918 43.023 42.059 0.077 0.000 1.218 35 L HN 0.602 nan 8.230 nan 0.000 0.424 36 S N 3.803 119.769 115.700 0.444 0.000 2.537 36 S HA 0.359 4.828 4.470 -0.002 0.000 0.275 36 S C 0.674 175.354 174.600 0.133 0.000 1.272 36 S CA -0.613 57.786 58.200 0.332 0.000 1.050 36 S CB 1.076 64.411 63.200 0.225 0.000 0.961 36 S HN 0.655 nan 8.310 nan 0.000 0.496 37 K N 1.498 121.963 120.400 0.107 0.000 2.444 37 K HA 0.151 4.470 4.320 -0.002 0.000 0.193 37 K C 0.610 177.221 176.600 0.018 0.000 1.024 37 K CA 0.376 56.702 56.287 0.065 0.000 1.077 37 K CB 0.023 32.570 32.500 0.078 0.000 0.833 37 K HN 0.735 nan 8.250 nan 0.000 0.517 38 V N -3.869 116.031 119.914 -0.023 0.000 3.074 38 V HA 0.890 5.009 4.120 -0.002 0.000 0.314 38 V C 0.035 176.012 176.094 -0.194 0.000 1.117 38 V CA -0.340 61.913 62.300 -0.077 0.000 1.014 38 V CB 1.360 33.154 31.823 -0.049 0.000 1.057 38 V HN 0.345 nan 8.190 nan 0.000 0.438 39 G N 1.349 110.026 108.800 -0.203 0.000 2.781 39 G HA2 -0.097 3.862 3.960 -0.002 0.000 0.683 39 G HA3 -0.097 3.862 3.960 -0.002 0.000 0.683 39 G C -0.702 173.999 174.900 -0.332 0.000 1.390 39 G CA -0.052 44.873 45.100 -0.293 0.000 0.850 39 G HN 1.097 nan 8.290 nan 0.000 0.557 40 D N 0.735 120.935 120.400 -0.334 0.000 2.994 40 D HA 0.352 4.991 4.640 -0.002 0.000 0.240 40 D C 0.922 176.811 176.300 -0.685 0.000 1.195 40 D CA 0.805 54.576 54.000 -0.381 0.000 0.957 40 D CB 0.270 41.013 40.800 -0.096 0.000 1.105 40 D HN 0.991 nan 8.370 nan 0.000 0.477 41 V N -1.883 117.508 119.914 -0.871 0.000 2.823 41 V HA 0.510 4.629 4.120 -0.002 0.000 0.312 41 V C -0.342 175.307 176.094 -0.742 0.000 1.072 41 V CA -0.823 61.096 62.300 -0.635 0.000 0.937 41 V CB 1.768 33.458 31.823 -0.222 0.000 1.013 41 V HN 0.052 nan 8.190 nan 0.000 0.430 42 Y N 2.439 122.867 120.300 0.213 0.000 2.540 42 Y HA 0.595 5.147 4.550 0.003 0.000 0.257 42 Y C 0.523 176.503 175.900 0.133 0.000 1.090 42 Y CA 0.055 58.238 58.100 0.139 0.000 1.242 42 Y CB 1.160 39.674 38.460 0.091 0.000 1.325 42 Y HN 0.681 nan 8.280 nan 0.000 0.544 43 V N -3.560 116.512 119.914 0.263 0.000 3.160 43 V HA 0.761 4.880 4.120 -0.002 0.000 0.310 43 V C -3.040 173.132 176.094 0.131 0.000 1.181 43 V CA -3.171 59.206 62.300 0.128 0.000 1.047 43 V CB 1.954 33.783 31.823 0.010 0.000 1.068 43 V HN -0.309 nan 8.190 nan 0.000 0.441 44 P HA 0.394 nan 4.420 nan 0.000 0.272 44 P C -1.633 175.617 177.300 -0.084 0.000 1.223 44 P CA 0.315 63.470 63.100 0.092 0.000 0.784 44 P CB 0.059 31.769 31.700 0.016 0.000 0.923 45 Y N 1.692 122.042 120.300 0.083 0.000 2.446 45 Y HA 0.406 4.955 4.550 -0.003 0.000 0.345 45 Y C -1.904 173.937 175.900 -0.098 0.000 0.984 45 Y CA -2.409 55.664 58.100 -0.044 0.000 1.058 45 Y CB 1.439 39.788 38.460 -0.186 0.000 1.220 45 Y HN 0.307 nan 8.280 nan 0.000 0.455 46 P HA 0.230 nan 4.420 nan 0.000 0.274 46 P C -1.244 176.029 177.300 -0.045 0.000 1.231 46 P CA -0.277 62.805 63.100 -0.028 0.000 0.790 46 P CB 1.125 32.806 31.700 -0.031 0.000 0.951 47 L N -0.545 120.650 121.223 -0.046 0.000 2.319 47 L HA 0.872 5.211 4.340 -0.002 0.000 0.267 47 L C -0.509 176.359 176.870 -0.005 0.000 1.011 47 L CA -0.527 54.305 54.840 -0.013 0.000 0.818 47 L CB 1.886 43.924 42.059 -0.035 0.000 1.316 47 L HN 0.146 nan 8.230 nan 0.000 0.432 48 S N 0.099 115.835 115.700 0.060 0.000 2.548 48 S HA 0.961 5.430 4.470 -0.002 0.000 0.276 48 S C -0.274 174.407 174.600 0.135 0.000 1.129 48 S CA -0.133 58.102 58.200 0.059 0.000 0.931 48 S CB 1.630 64.853 63.200 0.039 0.000 1.068 48 S HN 1.296 nan 8.310 nan 0.000 0.480 49 G N 1.677 110.553 108.800 0.126 0.000 2.634 49 G HA2 0.717 4.676 3.960 -0.002 0.000 0.309 49 G HA3 0.717 4.676 3.960 -0.002 0.000 0.309 49 G C -2.044 172.947 174.900 0.151 0.000 1.299 49 G CA -0.711 44.499 45.100 0.184 0.000 0.798 49 G HN 0.477 nan 8.290 nan 0.000 0.490 50 R N -1.096 119.513 120.500 0.182 0.000 2.740 50 R HA 0.565 4.904 4.340 -0.002 0.000 0.273 50 R C -1.764 174.676 176.300 0.234 0.000 0.998 50 R CA -0.658 55.534 56.100 0.154 0.000 0.900 50 R CB 1.895 32.236 30.300 0.070 0.000 1.223 50 R HN 0.881 nan 8.270 nan 0.000 0.466 51 Y N -1.499 118.814 120.300 0.021 0.000 2.544 51 Y HA 0.479 5.020 4.550 -0.015 0.000 0.342 51 Y C -0.832 175.078 175.900 0.017 0.000 1.062 51 Y CA -1.341 56.771 58.100 0.021 0.000 1.023 51 Y CB 1.156 39.611 38.460 -0.008 0.000 1.308 51 Y HN 0.312 nan 8.280 nan 0.000 0.457 52 N N 2.634 121.352 118.700 0.029 0.000 2.454 52 N HA 0.133 4.872 4.740 -0.002 0.000 0.260 52 N C 0.388 175.850 175.510 -0.081 0.000 1.218 52 N CA 0.099 53.119 53.050 -0.050 0.000 0.904 52 N CB 1.169 39.673 38.487 0.028 0.000 1.065 52 N HN 0.876 nan 8.380 nan 0.000 0.462 53 L N 1.272 122.393 121.223 -0.170 0.000 2.375 53 L HA 0.054 4.393 4.340 -0.002 0.000 0.215 53 L C 0.439 177.311 176.870 0.004 0.000 1.108 53 L CA 0.802 55.580 54.840 -0.104 0.000 0.830 53 L CB 0.069 42.035 42.059 -0.156 0.000 0.959 53 L HN 0.421 nan 8.230 nan 0.000 0.457 54 Q N 0.832 120.629 119.800 -0.005 0.000 3.230 54 Q HA 0.250 4.589 4.340 -0.002 0.000 0.303 54 Q C -2.305 173.699 176.000 0.008 0.000 0.884 54 Q CA -1.418 54.389 55.803 0.006 0.000 0.859 54 Q CB 1.066 29.800 28.738 -0.006 0.000 1.432 54 Q HN 0.060 nan 8.270 nan 0.000 0.403 55 P HA 0.151 nan 4.420 nan 0.000 0.268 55 P C -2.467 174.834 177.300 0.002 0.000 1.204 55 P CA -0.969 62.130 63.100 -0.001 0.000 0.768 55 P CB 0.238 31.926 31.700 -0.019 0.000 0.842 56 P HA 0.092 nan 4.420 nan 0.000 0.267 56 P C -0.140 177.170 177.300 0.015 0.000 1.200 56 P CA -0.020 63.087 63.100 0.011 0.000 0.772 56 P CB 0.233 31.942 31.700 0.014 0.000 0.855 57 A N 2.592 125.424 122.820 0.019 0.000 2.567 57 A HA 0.377 4.696 4.320 -0.002 0.000 0.240 57 A C 1.542 179.147 177.584 0.035 0.000 1.053 57 A CA 0.673 52.724 52.037 0.024 0.000 0.755 57 A CB -1.331 17.682 19.000 0.022 0.000 0.978 57 A HN 0.958 nan 8.150 nan 0.000 0.507 58 G N 1.363 110.190 108.800 0.046 0.000 2.155 58 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.257 58 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.257 58 G C 0.075 175.045 174.900 0.117 0.000 0.983 58 G CA 0.840 45.983 45.100 0.072 0.000 0.676 58 G HN 1.022 nan 8.290 nan 0.000 0.528 59 Q N -0.740 119.115 119.800 0.092 0.000 2.399 59 Q HA 0.605 4.944 4.340 -0.002 0.000 0.276 59 Q C 0.630 176.594 176.000 -0.061 0.000 1.098 59 Q CA -0.588 55.277 55.803 0.103 0.000 0.827 59 Q CB 1.845 30.614 28.738 0.051 0.000 1.386 59 Q HN 0.413 nan 8.270 nan 0.000 0.443 60 G N 0.022 108.651 108.800 -0.286 0.000 2.569 60 G HA2 0.293 4.252 3.960 -0.002 0.000 0.249 60 G HA3 0.293 4.252 3.960 -0.002 0.000 0.249 60 G C -0.417 174.240 174.900 -0.406 0.000 1.216 60 G CA -0.399 44.136 45.100 -0.942 0.000 0.845 60 G HN 0.323 nan 8.290 nan 0.000 0.568 61 V N 1.781 121.486 119.914 -0.348 0.000 2.389 61 V HA 0.422 4.541 4.120 -0.002 0.000 0.264 61 V C 1.035 177.121 176.094 -0.013 0.000 1.049 61 V CA -0.387 61.882 62.300 -0.053 0.000 0.932 61 V CB 0.335 32.258 31.823 0.167 0.000 1.011 61 V HN 0.967 nan 8.190 nan 0.000 0.475 62 A N 7.404 130.230 122.820 0.010 0.000 2.425 62 A HA 0.783 5.102 4.320 -0.002 0.000 0.249 62 A C -0.298 177.353 177.584 0.111 0.000 1.084 62 A CA -0.141 51.925 52.037 0.047 0.000 0.781 62 A CB 0.298 19.319 19.000 0.035 0.000 1.019 62 A HN 1.156 nan 8.150 nan 0.000 0.490 63 L N -0.516 120.789 121.223 0.137 0.000 2.671 63 L HA 0.987 5.326 4.340 -0.002 0.000 0.259 63 L C -0.398 176.591 176.870 0.199 0.000 1.021 63 L CA -0.553 54.407 54.840 0.200 0.000 0.871 63 L CB 1.759 43.962 42.059 0.240 0.000 1.472 63 L HN 1.094 nan 8.230 nan 0.000 0.410 64 G N 0.050 108.997 108.800 0.245 0.000 2.720 64 G HA2 0.670 4.629 3.960 -0.002 0.000 0.295 64 G HA3 0.670 4.629 3.960 -0.002 0.000 0.295 64 G C -2.429 172.675 174.900 0.340 0.000 1.437 64 G CA -0.310 44.902 45.100 0.186 0.000 0.886 64 G HN 1.250 nan 8.290 nan 0.000 0.509 65 W N -0.188 121.182 121.300 0.116 0.000 3.075 65 W HA 0.865 5.577 4.660 0.087 0.000 0.334 65 W C -0.684 175.946 176.519 0.185 0.000 1.243 65 W CA -1.285 56.109 57.345 0.081 0.000 1.170 65 W CB 1.420 30.856 29.460 -0.040 0.000 1.452 65 W HN 1.085 nan 8.180 nan 0.000 0.572 66 A N 1.482 124.484 122.820 0.302 0.000 2.386 66 A HA 0.861 5.180 4.320 -0.002 0.000 0.311 66 A C -1.907 175.767 177.584 0.151 0.000 1.068 66 A CA -0.963 51.173 52.037 0.165 0.000 0.743 66 A CB 1.787 20.827 19.000 0.066 0.000 1.258 66 A HN 0.886 nan 8.150 nan 0.000 0.429 67 V N 1.432 121.353 119.914 0.012 0.000 2.531 67 V HA 0.482 4.601 4.120 -0.002 0.000 0.301 67 V C 0.042 175.837 176.094 -0.498 0.000 1.034 67 V CA -0.487 61.626 62.300 -0.311 0.000 0.865 67 V CB 2.042 33.478 31.823 -0.645 0.000 0.995 67 V HN 0.884 nan 8.190 nan 0.000 0.424 68 S N 3.960 119.431 115.700 -0.381 0.000 2.457 68 S HA 0.534 5.003 4.470 -0.002 0.000 0.289 68 S C -1.146 173.231 174.600 -0.373 0.000 1.163 68 S CA -0.430 57.603 58.200 -0.279 0.000 1.078 68 S CB 0.519 63.671 63.200 -0.080 0.000 0.987 68 S HN 0.606 nan 8.310 nan 0.000 0.482 69 W N 2.242 123.417 121.300 -0.209 0.000 2.361 69 W HA 0.553 5.214 4.660 0.001 0.000 0.314 69 W C 0.173 176.485 176.519 -0.345 0.000 1.041 69 W CA -0.627 56.420 57.345 -0.495 0.000 1.241 69 W CB 0.611 29.757 29.460 -0.524 0.000 1.279 69 W HN 0.530 nan 8.180 nan 0.000 0.436 70 E N 3.794 123.958 120.200 -0.061 0.000 2.260 70 E HA 0.441 4.790 4.350 -0.002 0.000 0.266 70 E C -0.691 175.908 176.600 -0.002 0.000 0.887 70 E CA -0.510 55.815 56.400 -0.126 0.000 0.777 70 E CB 0.883 30.572 29.700 -0.018 0.000 1.205 70 E HN 0.429 nan 8.360 nan 0.000 0.414 71 N N 1.373 119.988 118.700 -0.143 0.000 3.506 71 N HA 0.212 4.951 4.740 -0.002 0.000 0.331 71 N C 0.353 175.842 175.510 -0.035 0.000 1.631 71 N CA -0.029 53.032 53.050 0.019 0.000 0.786 71 N CB -0.076 38.503 38.487 0.153 0.000 2.023 71 N HN 0.326 nan 8.380 nan 0.000 0.621 72 S N -1.188 114.546 115.700 0.056 0.000 2.419 72 S HA -0.053 4.416 4.470 -0.002 0.000 0.233 72 S C 0.933 175.576 174.600 0.073 0.000 1.016 72 S CA 0.820 59.064 58.200 0.074 0.000 0.974 72 S CB -0.287 62.961 63.200 0.080 0.000 0.786 72 S HN 0.509 nan 8.310 nan 0.000 0.492 73 K N 0.073 120.495 120.400 0.037 0.000 2.399 73 K HA 0.482 4.801 4.320 -0.002 0.000 0.196 73 K C 0.164 176.768 176.600 0.007 0.000 1.103 73 K CA 0.108 56.419 56.287 0.039 0.000 0.986 73 K CB 0.536 33.058 32.500 0.038 0.000 0.952 73 K HN 0.424 nan 8.250 nan 0.000 0.541 74 I N 1.134 121.642 120.570 -0.104 0.000 2.474 74 I HA 0.210 4.379 4.170 -0.002 0.000 0.294 74 I C -1.109 174.796 176.117 -0.353 0.000 1.005 74 I CA -0.770 60.442 61.300 -0.146 0.000 1.113 74 I CB 1.584 39.474 38.000 -0.183 0.000 1.289 74 I HN 0.019 nan 8.210 nan 0.000 0.436 75 H N 3.515 122.583 119.070 -0.003 0.000 3.036 75 H HA 0.570 5.124 4.556 -0.004 0.000 0.295 75 H C -1.078 174.260 175.328 0.016 0.000 1.124 75 H CA -0.277 55.783 56.048 0.020 0.000 1.507 75 H CB 1.436 31.208 29.762 0.016 0.000 1.591 75 H HN 0.468 nan 8.280 nan 0.000 0.510 76 S N 1.095 116.866 115.700 0.118 0.000 2.656 76 S HA 0.927 5.396 4.470 -0.002 0.000 0.273 76 S C -1.138 173.583 174.600 0.202 0.000 1.168 76 S CA -0.585 57.686 58.200 0.119 0.000 0.817 76 S CB 2.175 65.396 63.200 0.035 0.000 1.146 76 S HN 0.630 nan 8.310 nan 0.000 0.475 77 A N 1.027 123.945 122.820 0.164 0.000 2.459 77 A HA 0.759 5.078 4.320 -0.002 0.000 0.296 77 A C -0.891 176.724 177.584 0.053 0.000 1.039 77 A CA -0.576 51.513 52.037 0.087 0.000 0.698 77 A CB 1.434 20.436 19.000 0.003 0.000 1.261 77 A HN 0.520 nan 8.150 nan 0.000 0.405 78 T N 2.092 116.649 114.554 0.005 0.000 2.855 78 T HA 0.729 5.078 4.350 -0.002 0.000 0.281 78 T C 0.119 174.623 174.700 -0.326 0.000 1.007 78 T CA -0.089 61.850 62.100 -0.268 0.000 1.009 78 T CB 1.442 69.951 68.868 -0.599 0.000 0.983 78 T HN 1.041 nan 8.240 nan 0.000 0.455 79 T N 0.013 114.352 114.554 -0.358 0.000 2.856 79 T HA 0.630 4.979 4.350 -0.002 0.000 0.283 79 T C -1.015 173.447 174.700 -0.396 0.000 1.008 79 T CA -0.902 61.046 62.100 -0.253 0.000 0.997 79 T CB 1.217 70.017 68.868 -0.114 0.000 0.992 79 T HN 0.569 nan 8.240 nan 0.000 0.454 80 W N 1.330 122.283 121.300 -0.579 0.000 2.573 80 W HA 0.595 5.200 4.660 -0.092 0.000 0.326 80 W C -0.357 175.854 176.519 -0.514 0.000 1.049 80 W CA -0.927 56.050 57.345 -0.613 0.000 1.220 80 W CB 2.397 31.069 29.460 -1.313 0.000 1.373 80 W HN 0.597 nan 8.180 nan 0.000 0.507 81 S N 0.868 116.546 115.700 -0.036 0.000 2.557 81 S HA 0.857 5.326 4.470 -0.002 0.000 0.291 81 S C 0.092 174.734 174.600 0.070 0.000 1.116 81 S CA -0.336 57.866 58.200 0.004 0.000 0.992 81 S CB 2.271 65.473 63.200 0.003 0.000 1.028 81 S HN 0.773 nan 8.310 nan 0.000 0.484 82 G N 1.936 110.796 108.800 0.101 0.000 2.435 82 G HA2 0.456 4.415 3.960 -0.002 0.000 0.228 82 G HA3 0.456 4.415 3.960 -0.002 0.000 0.228 82 G C -2.284 172.697 174.900 0.134 0.000 1.198 82 G CA -0.588 44.597 45.100 0.142 0.000 0.948 82 G HN 0.543 nan 8.290 nan 0.000 0.487 83 Q N -0.633 119.261 119.800 0.156 0.000 2.331 83 Q HA 0.531 4.870 4.340 -0.002 0.000 0.272 83 Q C -1.912 174.131 176.000 0.071 0.000 1.062 83 Q CA -0.736 55.089 55.803 0.037 0.000 0.806 83 Q CB 3.201 31.899 28.738 -0.066 0.000 1.312 83 Q HN 0.500 nan 8.270 nan 0.000 0.431 84 F N 2.620 122.432 119.950 -0.230 0.000 2.415 84 F HA 0.583 5.109 4.527 -0.002 0.000 0.348 84 F C -1.718 173.872 175.800 -0.350 0.000 1.119 84 F CA -1.055 56.827 58.000 -0.197 0.000 1.069 84 F CB 0.511 39.388 39.000 -0.205 0.000 1.124 84 F HN 0.396 nan 8.300 nan 0.000 0.472 85 F N 4.336 124.037 119.950 -0.415 0.000 2.427 85 F HA 0.261 4.788 4.527 0.001 0.000 0.348 85 F C 1.108 176.521 175.800 -0.644 0.000 1.125 85 F CA -0.392 57.326 58.000 -0.469 0.000 0.989 85 F CB 1.977 40.896 39.000 -0.135 0.000 1.165 85 F HN 0.575 nan 8.300 nan 0.000 0.442 86 S N 0.128 115.459 115.700 -0.616 0.000 2.503 86 S HA 0.134 4.603 4.470 -0.002 0.000 0.217 86 S C 0.377 174.971 174.600 -0.009 0.000 0.999 86 S CA -0.181 57.838 58.200 -0.301 0.000 0.914 86 S CB -0.262 62.799 63.200 -0.231 0.000 0.782 86 S HN 0.611 nan 8.310 nan 0.000 0.520 87 E N 2.136 122.342 120.200 0.010 0.000 2.373 87 E HA 0.318 4.667 4.350 -0.002 0.000 0.263 87 E C 0.999 177.635 176.600 0.059 0.000 1.073 87 E CA 0.371 56.798 56.400 0.045 0.000 0.894 87 E CB 0.984 30.713 29.700 0.048 0.000 1.008 87 E HN 0.458 nan 8.360 nan 0.000 0.420 88 S N 1.941 117.670 115.700 0.049 0.000 4.158 88 S HA -0.349 4.120 4.470 -0.002 0.000 0.537 88 S C 0.755 175.391 174.600 0.060 0.000 1.791 88 S CA 1.542 59.768 58.200 0.043 0.000 4.169 88 S CB -1.066 62.150 63.200 0.027 0.000 0.780 88 S HN 0.495 nan 8.310 nan 0.000 0.454 89 S N 4.173 119.916 115.700 0.071 0.000 2.516 89 S HA 0.664 5.133 4.470 -0.002 0.000 0.268 89 S C -2.856 171.841 174.600 0.163 0.000 1.251 89 S CA -1.468 56.791 58.200 0.098 0.000 1.153 89 S CB 0.650 63.893 63.200 0.072 0.000 1.009 89 S HN 0.515 nan 8.310 nan 0.000 0.479 90 P HA 0.215 nan 4.420 nan 0.000 0.266 90 P C -0.935 176.675 177.300 0.516 0.000 1.195 90 P CA -0.149 63.179 63.100 0.380 0.000 0.768 90 P CB 0.817 32.801 31.700 0.473 0.000 0.838 91 V N 4.186 124.435 119.914 0.559 0.000 3.048 91 V HA 0.458 4.577 4.120 -0.002 0.000 0.303 91 V C -1.391 174.974 176.094 0.451 0.000 1.214 91 V CA -0.790 61.825 62.300 0.524 0.000 0.984 91 V CB 2.072 34.109 31.823 0.357 0.000 1.054 91 V HN 0.278 nan 8.190 nan 0.000 0.430 92 I N 6.420 127.180 120.570 0.315 0.000 2.354 92 I HA 0.448 4.617 4.170 -0.002 0.000 0.286 92 I C -0.703 175.668 176.117 0.423 0.000 1.007 92 I CA -0.412 61.042 61.300 0.256 0.000 1.167 92 I CB 1.476 39.421 38.000 -0.093 0.000 1.320 92 I HN 0.321 nan 8.210 nan 0.000 0.458 93 L N 6.809 128.263 121.223 0.385 0.000 2.257 93 L HA 0.513 4.852 4.340 -0.002 0.000 0.290 93 L C 0.333 177.399 176.870 0.325 0.000 1.044 93 L CA -0.220 54.824 54.840 0.341 0.000 0.810 93 L CB 1.399 43.638 42.059 0.299 0.000 1.193 93 L HN 0.651 nan 8.230 nan 0.000 0.425 94 T N -0.059 114.709 114.554 0.358 0.000 2.906 94 T HA 0.598 4.947 4.350 -0.002 0.000 0.295 94 T C -0.630 174.211 174.700 0.236 0.000 1.075 94 T CA -0.924 61.379 62.100 0.338 0.000 1.005 94 T CB 2.161 71.354 68.868 0.541 0.000 1.136 94 T HN 0.499 nan 8.240 nan 0.000 0.498 95 Q N 0.911 120.786 119.800 0.125 0.000 2.348 95 Q HA 0.638 4.977 4.340 -0.002 0.000 0.271 95 Q C -1.041 174.942 176.000 -0.029 0.000 1.067 95 Q CA -1.027 54.747 55.803 -0.048 0.000 0.839 95 Q CB 2.329 31.003 28.738 -0.107 0.000 1.354 95 Q HN 0.838 nan 8.270 nan 0.000 0.447 96 W N 1.304 122.487 121.300 -0.195 0.000 3.031 96 W HA 0.720 5.358 4.660 -0.035 0.000 0.337 96 W C -2.110 174.206 176.519 -0.337 0.000 1.187 96 W CA -1.029 56.061 57.345 -0.426 0.000 1.166 96 W CB 0.736 29.662 29.460 -0.891 0.000 1.437 96 W HN 0.423 nan 8.180 nan 0.000 0.551 97 L N 3.625 124.886 121.223 0.063 0.000 2.376 97 L HA 0.379 4.718 4.340 -0.002 0.000 0.275 97 L C -0.911 175.985 176.870 0.043 0.000 0.987 97 L CA -0.951 53.922 54.840 0.056 0.000 0.828 97 L CB 1.858 43.893 42.059 -0.039 0.000 1.249 97 L HN 0.297 nan 8.230 nan 0.000 0.409 98 L N 3.119 124.421 121.223 0.132 0.000 2.295 98 L HA 0.507 4.846 4.340 -0.002 0.000 0.281 98 L C -0.398 176.467 176.870 -0.009 0.000 1.018 98 L CA 0.227 55.063 54.840 -0.007 0.000 0.841 98 L CB 1.393 43.400 42.059 -0.087 0.000 1.218 98 L HN 0.441 nan 8.230 nan 0.000 0.424 99 S N 2.737 118.425 115.700 -0.020 0.000 2.457 99 S HA 0.645 5.114 4.470 -0.002 0.000 0.289 99 S C -0.129 174.461 174.600 -0.017 0.000 1.163 99 S CA -0.527 57.659 58.200 -0.022 0.000 1.078 99 S CB 1.158 64.347 63.200 -0.018 0.000 0.987 99 S HN 0.713 nan 8.310 nan 0.000 0.482 100 S N 2.053 117.731 115.700 -0.035 0.000 2.509 100 S HA 0.394 4.863 4.470 -0.002 0.000 0.297 100 S C 0.021 174.610 174.600 -0.019 0.000 1.118 100 S CA -0.774 57.409 58.200 -0.027 0.000 1.074 100 S CB 1.318 64.483 63.200 -0.058 0.000 1.038 100 S HN 0.653 nan 8.310 nan 0.000 0.498 101 S N 2.957 118.665 115.700 0.014 0.000 2.515 101 S HA 0.342 4.811 4.470 -0.002 0.000 0.285 101 S C 0.579 175.165 174.600 -0.023 0.000 1.265 101 S CA -0.320 57.883 58.200 0.005 0.000 1.079 101 S CB -0.153 63.065 63.200 0.030 0.000 0.877 101 S HN 0.835 nan 8.310 nan 0.000 0.493 102 T N -0.439 114.093 114.554 -0.037 0.000 2.865 102 T HA 0.794 5.143 4.350 -0.002 0.000 0.294 102 T C -0.186 174.494 174.700 -0.033 0.000 1.119 102 T CA -0.893 61.179 62.100 -0.048 0.000 1.007 102 T CB 1.289 70.109 68.868 -0.080 0.000 1.225 102 T HN 0.616 nan 8.240 nan 0.000 0.515 103 A N 1.249 124.053 122.820 -0.026 0.000 2.507 103 A HA 0.350 4.669 4.320 -0.002 0.000 0.235 103 A C 1.733 179.317 177.584 -0.000 0.000 1.070 103 A CA -0.374 51.658 52.037 -0.010 0.000 0.768 103 A CB -0.042 18.959 19.000 0.001 0.000 1.011 103 A HN 0.876 nan 8.150 nan 0.000 0.502 104 R N 1.606 122.111 120.500 0.010 0.000 2.105 104 R HA -0.152 4.187 4.340 -0.002 0.000 0.239 104 R C 2.109 178.437 176.300 0.045 0.000 1.135 104 R CA 1.891 58.003 56.100 0.020 0.000 0.967 104 R CB -0.962 29.350 30.300 0.019 0.000 0.861 104 R HN 0.913 nan 8.270 nan 0.000 0.442 105 G N 0.016 108.850 108.800 0.057 0.000 2.509 105 G HA2 -0.166 3.793 3.960 -0.002 0.000 0.218 105 G HA3 -0.166 3.793 3.960 -0.002 0.000 0.218 105 G C 0.569 175.572 174.900 0.172 0.000 1.124 105 G CA 0.513 45.673 45.100 0.100 0.000 0.776 105 G HN 0.296 nan 8.290 nan 0.000 0.547 106 D N -0.197 120.257 120.400 0.090 0.000 2.402 106 D HA 0.140 4.779 4.640 -0.002 0.000 0.216 106 D C 2.227 178.433 176.300 -0.157 0.000 1.128 106 D CA -0.205 53.791 54.000 -0.008 0.000 0.833 106 D CB 0.859 41.610 40.800 -0.082 0.000 0.971 106 D HN 0.104 nan 8.370 nan 0.000 0.503 107 V N 1.678 121.586 119.914 -0.010 0.000 2.380 107 V HA -0.215 3.904 4.120 -0.002 0.000 0.251 107 V C 2.386 178.456 176.094 -0.041 0.000 1.063 107 V CA 1.515 63.800 62.300 -0.025 0.000 1.055 107 V CB -0.654 31.189 31.823 0.034 0.000 0.657 107 V HN 0.543 nan 8.190 nan 0.000 0.455 108 W N 2.523 123.818 121.300 -0.007 0.000 2.341 108 W HA -0.205 4.456 4.660 0.001 0.000 0.283 108 W C 1.445 177.958 176.519 -0.010 0.000 1.215 108 W CA 1.504 58.843 57.345 -0.009 0.000 1.211 108 W CB -0.643 28.812 29.460 -0.009 0.000 1.131 108 W HN 0.609 nan 8.180 nan 0.000 0.552 109 E N 1.298 120.867 120.200 -1.052 0.000 2.496 109 E HA 0.123 4.472 4.350 -0.002 0.000 0.200 109 E C 1.304 177.614 176.600 -0.483 0.000 1.016 109 E CA 0.511 56.307 56.400 -1.006 0.000 0.962 109 E CB -0.143 28.550 29.700 -1.679 0.000 1.071 109 E HN 0.137 nan 8.360 nan 0.000 0.457 110 S N -0.362 115.157 115.700 -0.302 0.000 2.535 110 S HA 0.077 4.546 4.470 -0.002 0.000 0.214 110 S C 0.522 175.056 174.600 -0.110 0.000 0.980 110 S CA -0.273 57.819 58.200 -0.180 0.000 0.907 110 S CB 0.204 63.326 63.200 -0.130 0.000 0.790 110 S HN 0.086 nan 8.310 nan 0.000 0.510 111 T N 2.880 117.379 114.554 -0.092 0.000 2.833 111 T HA 0.540 4.889 4.350 -0.002 0.000 0.297 111 T C -0.545 174.134 174.700 -0.034 0.000 1.015 111 T CA -0.545 61.526 62.100 -0.047 0.000 0.963 111 T CB 1.259 70.107 68.868 -0.034 0.000 0.955 111 T HN 0.211 nan 8.240 nan 0.000 0.449 112 L N 2.877 124.106 121.223 0.010 0.000 2.399 112 L HA 0.735 5.074 4.340 -0.002 0.000 0.266 112 L C 0.035 176.914 176.870 0.015 0.000 1.114 112 L CA -0.834 54.035 54.840 0.048 0.000 0.804 112 L CB 1.250 43.408 42.059 0.166 0.000 1.146 112 L HN 0.320 nan 8.230 nan 0.000 0.451 113 V N 1.526 121.312 119.914 -0.214 0.000 2.735 113 V HA 0.971 5.090 4.120 -0.002 0.000 0.310 113 V C -0.137 175.328 176.094 -1.050 0.000 1.061 113 V CA 0.142 62.118 62.300 -0.540 0.000 0.913 113 V CB 1.760 33.389 31.823 -0.323 0.000 1.005 113 V HN 0.865 nan 8.190 nan 0.000 0.428 114 G N 4.327 111.995 108.800 -1.886 0.000 2.682 114 G HA2 0.551 4.510 3.960 -0.002 0.000 0.303 114 G HA3 0.551 4.510 3.960 -0.002 0.000 0.303 114 G C -1.628 172.449 174.900 -1.372 0.000 1.341 114 G CA -0.472 43.620 45.100 -1.681 0.000 0.784 114 G HN 1.245 nan 8.290 nan 0.000 0.497 115 N N -0.378 117.947 118.700 -0.625 0.000 2.260 115 N HA 0.594 5.333 4.740 -0.002 0.000 0.293 115 N C -2.179 173.459 175.510 0.214 0.000 1.058 115 N CA -0.804 52.145 53.050 -0.168 0.000 0.824 115 N CB 3.049 41.483 38.487 -0.088 0.000 1.551 115 N HN 0.234 nan 8.380 nan 0.000 0.475 116 D N 0.191 120.822 120.400 0.384 0.000 2.646 116 D HA 0.412 5.051 4.640 -0.002 0.000 0.245 116 D C -0.939 175.446 176.300 0.142 0.000 1.099 116 D CA -0.430 53.737 54.000 0.278 0.000 0.849 116 D CB 1.929 42.956 40.800 0.378 0.000 1.448 116 D HN 0.616 nan 8.370 nan 0.000 0.489 117 S N 0.863 116.556 115.700 -0.012 0.000 2.498 117 S HA 0.682 5.151 4.470 -0.002 0.000 0.317 117 S C -0.735 173.849 174.600 -0.027 0.000 1.090 117 S CA -0.802 57.448 58.200 0.084 0.000 1.089 117 S CB 0.475 63.751 63.200 0.127 0.000 0.997 117 S HN 0.193 nan 8.310 nan 0.000 0.470 118 F N 2.046 122.167 119.950 0.285 0.000 2.443 118 F HA 0.673 5.198 4.527 -0.004 0.000 0.335 118 F C 1.121 177.227 175.800 0.510 0.000 1.104 118 F CA -0.311 57.897 58.000 0.347 0.000 1.013 118 F CB 2.291 41.427 39.000 0.227 0.000 1.136 118 F HN 0.826 nan 8.300 nan 0.000 0.470 119 T N -1.554 113.428 114.554 0.714 0.000 2.864 119 T HA 0.427 4.776 4.350 -0.002 0.000 0.289 119 T C 0.273 175.223 174.700 0.416 0.000 1.082 119 T CA -1.027 61.433 62.100 0.600 0.000 1.009 119 T CB 1.967 71.038 68.868 0.338 0.000 1.234 119 T HN 0.564 nan 8.240 nan 0.000 0.526 120 K N 0.050 120.503 120.400 0.088 0.000 2.444 120 K HA 0.213 4.532 4.320 -0.002 0.000 0.193 120 K C -0.036 176.618 176.600 0.091 0.000 1.024 120 K CA 0.255 56.447 56.287 -0.159 0.000 1.077 120 K CB 0.303 32.580 32.500 -0.372 0.000 0.833 120 K HN 0.557 nan 8.250 nan 0.000 0.517 121 T N 0.933 115.551 114.554 0.107 0.000 2.841 121 T HA 0.438 4.787 4.350 -0.002 0.000 0.283 121 T C -0.561 174.015 174.700 -0.206 0.000 1.000 121 T CA -0.833 61.222 62.100 -0.075 0.000 0.977 121 T CB 1.865 70.695 68.868 -0.063 0.000 0.979 121 T HN 0.125 nan 8.240 nan 0.000 0.446 122 A N 4.196 126.603 122.820 -0.689 0.000 2.498 122 A HA 0.527 4.846 4.320 -0.002 0.000 0.239 122 A C -2.212 175.247 177.584 -0.208 0.000 1.068 122 A CA -0.932 50.741 52.037 -0.606 0.000 0.766 122 A CB -0.621 17.914 19.000 -0.776 0.000 1.003 122 A HN 0.534 nan 8.150 nan 0.000 0.497 123 P HA 0.422 nan 4.420 nan 0.000 0.271 123 P C 0.668 177.940 177.300 -0.046 0.000 1.218 123 P CA 0.483 63.565 63.100 -0.031 0.000 0.780 123 P CB 0.383 32.090 31.700 0.012 0.000 0.901 124 T N 0.000 114.535 114.554 -0.032 0.000 3.816 124 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 124 T CA 0.000 62.082 62.100 -0.029 0.000 1.349 124 T CB 0.000 68.855 68.868 -0.021 0.000 0.612 124 T HN 0.000 nan 8.240 nan 0.000 0.658