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 1fsk_1_J DATA FIRST_RESID 1 DATA SEQUENCE GVFNYETETT SVIPAARLFK AFILDGDNLF PKVAPQAISS VENIEGNGGP DATA SEQUENCE GTIKKISFPE GLPFKYVKDR VDEVDHTNFK YNYSVIEGGP IGDTLEKISN DATA SEQUENCE EIKIVATPDG GSILKISNKY HTKGDHEVKA EQVKASKEMG ETLLRAVESY DATA SEQUENCE LLAHSDAYN 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.506 174.900 -0.656 0.000 0.946 1 G CA 0.000 44.786 45.100 -0.523 0.000 0.502 2 V N 1.096 120.446 119.914 -0.941 0.000 2.658 2 V HA 0.330 4.450 4.120 -0.000 0.000 0.259 2 V C -1.235 174.474 176.094 -0.640 0.000 0.933 2 V CA -0.622 61.246 62.300 -0.720 0.000 0.871 2 V CB 0.241 31.731 31.823 -0.554 0.000 1.062 2 V HN 0.543 nan 8.190 nan 0.000 0.479 3 F N 2.130 121.959 119.950 -0.201 0.000 2.371 3 F HA 0.489 5.016 4.527 -0.000 0.000 0.363 3 F C 0.715 176.262 175.800 -0.422 0.000 1.122 3 F CA -0.875 56.921 58.000 -0.340 0.000 1.129 3 F CB 0.716 39.452 39.000 -0.441 0.000 1.173 3 F HN 0.441 nan 8.300 nan 0.000 0.489 4 N N 1.894 120.475 118.700 -0.198 0.000 2.424 4 N HA 0.245 4.985 4.740 -0.000 0.000 0.257 4 N C -1.565 173.780 175.510 -0.276 0.000 1.250 4 N CA -0.035 52.938 53.050 -0.129 0.000 0.946 4 N CB 0.420 38.879 38.487 -0.046 0.000 1.175 4 N HN 0.424 nan 8.380 nan 0.000 0.477 5 Y N -0.232 120.148 120.300 0.135 0.000 2.583 5 Y HA 0.209 4.759 4.550 -0.000 0.000 0.303 5 Y C -0.445 175.515 175.900 0.100 0.000 1.108 5 Y CA -0.733 57.427 58.100 0.101 0.000 1.252 5 Y CB -0.105 38.416 38.460 0.102 0.000 1.114 5 Y HN 0.559 nan 8.280 nan 0.000 0.594 6 E N 0.616 120.943 120.200 0.211 0.000 2.455 6 E HA 0.406 4.756 4.350 -0.000 0.000 0.259 6 E C -0.196 176.486 176.600 0.137 0.000 1.245 6 E CA 0.558 57.049 56.400 0.152 0.000 1.013 6 E CB 0.655 30.419 29.700 0.107 0.000 0.978 6 E HN 0.344 nan 8.360 nan 0.000 0.479 7 T N 0.332 114.953 114.554 0.111 0.000 2.749 7 T HA 0.350 4.700 4.350 -0.000 0.000 0.310 7 T C -1.274 173.471 174.700 0.075 0.000 1.496 7 T CA -0.839 61.314 62.100 0.088 0.000 1.006 7 T CB 1.755 70.679 68.868 0.093 0.000 1.457 7 T HN 0.425 nan 8.240 nan 0.000 0.497 8 E N -0.196 120.038 120.200 0.056 0.000 2.430 8 E HA 0.703 5.053 4.350 -0.000 0.000 0.279 8 E C -1.395 175.222 176.600 0.028 0.000 1.003 8 E CA -0.807 55.620 56.400 0.046 0.000 0.801 8 E CB 2.636 32.360 29.700 0.040 0.000 1.313 8 E HN 0.611 nan 8.360 nan 0.000 0.459 9 T N 0.011 114.576 114.554 0.018 0.000 2.770 9 T HA 0.367 4.717 4.350 -0.000 0.000 0.323 9 T C -1.631 173.063 174.700 -0.010 0.000 1.683 9 T CA -0.454 61.645 62.100 -0.002 0.000 1.024 9 T CB 1.475 70.333 68.868 -0.016 0.000 1.557 9 T HN 0.489 nan 8.240 nan 0.000 0.494 10 T N 0.981 115.524 114.554 -0.019 0.000 2.942 10 T HA 0.868 5.218 4.350 -0.000 0.000 0.289 10 T C -0.499 174.178 174.700 -0.038 0.000 1.044 10 T CA -0.921 61.167 62.100 -0.021 0.000 1.023 10 T CB 1.642 70.504 68.868 -0.011 0.000 1.123 10 T HN 0.757 nan 8.240 nan 0.000 0.512 11 S N -0.729 114.949 115.700 -0.035 0.000 2.565 11 S HA 0.411 4.881 4.470 -0.000 0.000 0.269 11 S C 0.925 175.508 174.600 -0.028 0.000 1.153 11 S CA -0.212 57.962 58.200 -0.044 0.000 0.835 11 S CB 1.371 64.528 63.200 -0.073 0.000 1.122 11 S HN 1.013 nan 8.310 nan 0.000 0.462 12 V N 1.971 121.872 119.914 -0.023 0.000 2.407 12 V HA 0.269 4.389 4.120 -0.000 0.000 0.245 12 V C 1.086 177.174 176.094 -0.011 0.000 1.041 12 V CA 0.604 62.897 62.300 -0.011 0.000 1.040 12 V CB -0.919 30.901 31.823 -0.005 0.000 0.671 12 V HN 0.764 nan 8.190 nan 0.000 0.455 13 I N 1.972 122.532 120.570 -0.017 0.000 2.821 13 I HA 0.159 4.329 4.170 -0.000 0.000 0.294 13 I C -2.311 173.790 176.117 -0.027 0.000 1.210 13 I CA -1.564 59.727 61.300 -0.016 0.000 1.430 13 I CB -1.175 36.809 38.000 -0.027 0.000 1.356 13 I HN 0.202 nan 8.210 nan 0.000 0.563 14 P HA 0.050 nan 4.420 nan 0.000 0.266 14 P C 0.663 177.910 177.300 -0.089 0.000 1.195 14 P CA 0.167 63.249 63.100 -0.030 0.000 0.768 14 P CB 0.806 32.503 31.700 -0.004 0.000 0.838 15 A N 4.745 127.489 122.820 -0.126 0.000 1.882 15 A HA -0.317 4.003 4.320 -0.000 0.000 0.220 15 A C 2.149 179.387 177.584 -0.577 0.000 1.253 15 A CA 3.036 54.895 52.037 -0.297 0.000 0.664 15 A CB -1.853 16.992 19.000 -0.260 0.000 0.838 15 A HN 0.574 nan 8.150 nan 0.000 0.460 16 A N -0.322 122.131 122.820 -0.611 0.000 1.891 16 A HA -0.377 3.943 4.320 -0.000 0.000 0.221 16 A C 2.229 179.696 177.584 -0.195 0.000 1.394 16 A CA 3.450 55.209 52.037 -0.462 0.000 0.730 16 A CB -0.999 18.015 19.000 0.022 0.000 0.845 16 A HN 0.717 nan 8.150 nan 0.000 0.471 17 R N -0.796 119.669 120.500 -0.058 0.000 2.094 17 R HA -0.175 4.165 4.340 -0.000 0.000 0.239 17 R C 2.117 178.399 176.300 -0.030 0.000 1.137 17 R CA 2.062 58.168 56.100 0.010 0.000 0.943 17 R CB -0.624 29.700 30.300 0.039 0.000 0.850 17 R HN 0.475 nan 8.270 nan 0.000 0.433 18 L N 0.450 121.636 121.223 -0.062 0.000 2.081 18 L HA -0.162 4.178 4.340 -0.000 0.000 0.212 18 L C 2.005 178.882 176.870 0.012 0.000 1.080 18 L CA 1.719 56.531 54.840 -0.047 0.000 0.754 18 L CB -0.745 41.281 42.059 -0.054 0.000 0.893 18 L HN 0.304 nan 8.230 nan 0.000 0.433 19 F N 0.549 120.383 119.950 -0.194 0.000 2.051 19 F HA -0.215 4.312 4.527 -0.000 0.000 0.296 19 F C 2.317 178.082 175.800 -0.057 0.000 1.122 19 F CA 2.070 59.995 58.000 -0.124 0.000 1.201 19 F CB -0.540 38.318 39.000 -0.237 0.000 0.978 19 F HN 0.052 nan 8.300 nan 0.000 0.472 20 K N 0.481 120.814 120.400 -0.111 0.000 2.000 20 K HA -0.243 4.077 4.320 -0.000 0.000 0.218 20 K C 2.275 178.717 176.600 -0.263 0.000 1.053 20 K CA 1.770 57.963 56.287 -0.156 0.000 0.946 20 K CB -0.987 31.560 32.500 0.079 0.000 0.723 20 K HN 0.370 nan 8.250 nan 0.000 0.446 21 A N 1.613 124.246 122.820 -0.312 0.000 1.836 21 A HA -0.235 4.085 4.320 -0.000 0.000 0.215 21 A C 2.087 179.385 177.584 -0.477 0.000 1.214 21 A CA 1.825 53.444 52.037 -0.696 0.000 0.636 21 A CB -1.178 17.396 19.000 -0.711 0.000 0.847 21 A HN 0.377 nan 8.150 nan 0.000 0.451 22 F N -0.093 119.613 119.950 -0.407 0.000 2.154 22 F HA -0.182 4.345 4.527 -0.000 0.000 0.301 22 F C 1.796 177.413 175.800 -0.305 0.000 1.087 22 F CA 1.436 59.279 58.000 -0.260 0.000 1.274 22 F CB 0.008 38.957 39.000 -0.086 0.000 1.009 22 F HN 0.134 nan 8.300 nan 0.000 0.485 23 I N -0.816 119.441 120.570 -0.522 0.000 3.649 23 I HA -0.097 4.073 4.170 -0.000 0.000 0.234 23 I C 2.443 178.116 176.117 -0.740 0.000 1.053 23 I CA 0.545 61.372 61.300 -0.789 0.000 1.538 23 I CB -1.455 36.023 38.000 -0.869 0.000 1.445 23 I HN 0.019 nan 8.210 nan 0.000 0.464 24 L N 0.768 121.557 121.223 -0.724 0.000 1.976 24 L HA -0.295 4.045 4.340 -0.000 0.000 0.223 24 L C 1.882 178.556 176.870 -0.326 0.000 1.081 24 L CA 2.483 57.055 54.840 -0.447 0.000 0.784 24 L CB -0.802 41.055 42.059 -0.336 0.000 0.896 24 L HN 0.349 nan 8.230 nan 0.000 0.438 25 D N -0.746 119.471 120.400 -0.304 0.000 2.349 25 D HA 0.048 4.688 4.640 -0.000 0.000 0.214 25 D C 1.966 178.004 176.300 -0.436 0.000 1.063 25 D CA 0.633 54.488 54.000 -0.242 0.000 0.847 25 D CB 0.323 41.119 40.800 -0.007 0.000 0.933 25 D HN 0.207 nan 8.370 nan 0.000 0.513 26 G N 0.709 109.115 108.800 -0.658 0.000 2.547 26 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.221 26 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.221 26 G C 1.143 175.209 174.900 -1.390 0.000 1.140 26 G CA 1.169 45.562 45.100 -1.179 0.000 0.760 26 G HN 0.308 nan 8.290 nan 0.000 0.583 27 D N 0.035 119.989 120.400 -0.744 0.000 2.407 27 D HA 0.020 4.660 4.640 -0.000 0.000 0.234 27 D C 1.698 177.836 176.300 -0.271 0.000 1.029 27 D CA 1.085 54.849 54.000 -0.393 0.000 0.937 27 D CB 0.000 40.680 40.800 -0.201 0.000 0.882 27 D HN 0.678 nan 8.370 nan 0.000 0.531 28 N N -1.220 117.275 118.700 -0.342 0.000 2.129 28 N HA -0.012 4.728 4.740 -0.000 0.000 0.222 28 N C 1.012 176.392 175.510 -0.218 0.000 1.303 28 N CA -0.203 52.727 53.050 -0.200 0.000 0.897 28 N CB -0.141 38.254 38.487 -0.154 0.000 1.093 28 N HN -0.012 nan 8.380 nan 0.000 0.501 29 L N -0.299 120.695 121.223 -0.382 0.000 2.162 29 L HA 0.400 4.740 4.340 -0.000 0.000 0.205 29 L C 1.159 177.895 176.870 -0.224 0.000 1.086 29 L CA 1.285 55.899 54.840 -0.377 0.000 0.778 29 L CB -0.803 40.926 42.059 -0.550 0.000 0.928 29 L HN -0.002 nan 8.230 nan 0.000 0.446 30 F N 0.856 120.732 119.950 -0.123 0.000 2.095 30 F HA -0.073 4.454 4.527 -0.000 0.000 0.298 30 F C -0.251 175.528 175.800 -0.036 0.000 1.104 30 F CA 1.081 59.040 58.000 -0.069 0.000 1.232 30 F CB -2.621 36.341 39.000 -0.064 0.000 0.987 30 F HN 0.196 nan 8.300 nan 0.000 0.475 31 P HA -0.139 nan 4.420 nan 0.000 0.225 31 P C 1.477 178.814 177.300 0.061 0.000 1.148 31 P CA 1.440 64.593 63.100 0.089 0.000 0.779 31 P CB -0.095 31.634 31.700 0.047 0.000 0.780 32 K N 0.388 120.807 120.400 0.031 0.000 1.995 32 K HA -0.073 4.247 4.320 -0.000 0.000 0.207 32 K C 1.817 178.451 176.600 0.056 0.000 1.041 32 K CA 1.724 58.023 56.287 0.019 0.000 0.942 32 K CB -0.514 31.957 32.500 -0.047 0.000 0.731 32 K HN 0.014 nan 8.250 nan 0.000 0.439 33 V N -1.815 118.129 119.914 0.051 0.000 2.719 33 V HA 0.213 4.333 4.120 -0.000 0.000 0.252 33 V C 1.172 177.335 176.094 0.116 0.000 1.065 33 V CA 1.172 63.533 62.300 0.102 0.000 1.086 33 V CB -0.005 31.873 31.823 0.092 0.000 0.700 33 V HN 0.285 nan 8.190 nan 0.000 0.467 34 A N -0.001 122.895 122.820 0.127 0.000 2.985 34 A HA 0.643 4.963 4.320 -0.000 0.000 0.303 34 A C -1.002 176.638 177.584 0.093 0.000 1.048 34 A CA -0.863 51.236 52.037 0.103 0.000 1.016 34 A CB -0.053 19.001 19.000 0.091 0.000 1.118 34 A HN 0.455 nan 8.150 nan 0.000 0.529 35 P HA -0.286 nan 4.420 nan 0.000 0.219 35 P C 1.587 178.935 177.300 0.080 0.000 1.149 35 P CA 1.700 64.847 63.100 0.079 0.000 0.835 35 P CB 0.223 31.963 31.700 0.067 0.000 0.778 36 Q N -1.591 118.251 119.800 0.069 0.000 2.424 36 Q HA 0.140 4.480 4.340 -0.000 0.000 0.204 36 Q C 1.582 177.623 176.000 0.069 0.000 0.933 36 Q CA 1.325 57.164 55.803 0.060 0.000 0.929 36 Q CB -0.717 28.044 28.738 0.037 0.000 1.037 36 Q HN 0.186 nan 8.270 nan 0.000 0.511 37 A N 1.172 124.044 122.820 0.086 0.000 1.919 37 A HA 0.361 4.681 4.320 -0.000 0.000 0.211 37 A C 1.000 178.747 177.584 0.272 0.000 1.310 37 A CA 0.142 52.241 52.037 0.104 0.000 0.651 37 A CB 0.261 19.291 19.000 0.049 0.000 0.996 37 A HN 0.240 nan 8.150 nan 0.000 0.479 38 I N 0.174 120.874 120.570 0.216 0.000 2.355 38 I HA 0.219 4.389 4.170 -0.000 0.000 0.288 38 I C 1.283 177.481 176.117 0.136 0.000 0.999 38 I CA -0.245 61.183 61.300 0.213 0.000 1.163 38 I CB 1.966 40.059 38.000 0.154 0.000 1.316 38 I HN 0.338 nan 8.210 nan 0.000 0.454 39 S N 4.632 120.395 115.700 0.105 0.000 2.329 39 S HA 0.027 4.497 4.470 -0.000 0.000 0.215 39 S C 0.671 175.288 174.600 0.029 0.000 1.031 39 S CA 1.185 59.425 58.200 0.066 0.000 0.985 39 S CB 0.204 63.441 63.200 0.061 0.000 0.917 39 S HN 0.792 nan 8.310 nan 0.000 0.441 40 S N -0.580 115.114 115.700 -0.010 0.000 2.547 40 S HA 0.690 5.160 4.470 -0.000 0.000 0.270 40 S C -1.380 173.191 174.600 -0.050 0.000 1.150 40 S CA -0.886 57.302 58.200 -0.020 0.000 0.850 40 S CB 1.814 65.002 63.200 -0.020 0.000 1.118 40 S HN 0.234 nan 8.310 nan 0.000 0.461 41 V N 1.929 121.820 119.914 -0.039 0.000 2.540 41 V HA 0.773 4.893 4.120 -0.000 0.000 0.302 41 V C -0.470 175.597 176.094 -0.045 0.000 1.035 41 V CA -0.523 61.748 62.300 -0.048 0.000 0.873 41 V CB 1.380 33.182 31.823 -0.035 0.000 0.992 41 V HN 1.093 nan 8.190 nan 0.000 0.428 42 E N 2.468 122.642 120.200 -0.043 0.000 2.340 42 E HA 0.484 4.834 4.350 -0.000 0.000 0.273 42 E C -1.308 175.273 176.600 -0.030 0.000 0.891 42 E CA -1.023 55.354 56.400 -0.037 0.000 0.757 42 E CB 1.716 31.393 29.700 -0.038 0.000 1.231 42 E HN 0.438 nan 8.360 nan 0.000 0.439 43 N N 3.682 122.366 118.700 -0.028 0.000 2.605 43 N HA 0.114 4.854 4.740 -0.000 0.000 0.258 43 N C 0.861 176.360 175.510 -0.018 0.000 1.156 43 N CA -0.173 52.865 53.050 -0.020 0.000 1.008 43 N CB 0.190 38.666 38.487 -0.019 0.000 1.354 43 N HN 0.547 nan 8.380 nan 0.000 0.509 44 I N -0.087 120.473 120.570 -0.016 0.000 2.236 44 I HA -0.212 3.958 4.170 -0.000 0.000 0.249 44 I C 0.828 176.938 176.117 -0.013 0.000 1.102 44 I CA 1.534 62.824 61.300 -0.017 0.000 1.365 44 I CB -0.267 37.726 38.000 -0.011 0.000 1.051 44 I HN 0.534 nan 8.210 nan 0.000 0.420 45 E N -0.412 119.783 120.200 -0.009 0.000 2.321 45 E HA 0.481 4.831 4.350 -0.000 0.000 0.281 45 E C -0.469 176.129 176.600 -0.004 0.000 0.910 45 E CA 0.001 56.397 56.400 -0.007 0.000 0.770 45 E CB 1.923 31.620 29.700 -0.006 0.000 1.225 45 E HN 0.258 nan 8.360 nan 0.000 0.417 46 G N 2.774 111.571 108.800 -0.004 0.000 2.619 46 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.686 46 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.686 46 G C -0.253 174.646 174.900 -0.003 0.000 1.256 46 G CA -0.246 44.853 45.100 -0.001 0.000 0.826 46 G HN 0.864 nan 8.290 nan 0.000 0.619 47 N N 0.146 118.846 118.700 0.000 0.000 2.320 47 N HA 0.416 5.156 4.740 -0.000 0.000 0.237 47 N C 1.464 176.973 175.510 -0.001 0.000 1.129 47 N CA 0.353 53.401 53.050 -0.002 0.000 0.854 47 N CB 0.757 39.243 38.487 -0.001 0.000 1.083 47 N HN 2.244 nan 8.380 nan 0.000 0.504 48 G N -0.723 108.079 108.800 0.003 0.000 2.217 48 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.246 48 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.246 48 G C 0.430 175.347 174.900 0.029 0.000 0.990 48 G CA -0.193 44.910 45.100 0.005 0.000 0.627 48 G HN 0.676 nan 8.290 nan 0.000 0.522 49 G N 0.306 109.128 108.800 0.037 0.000 2.510 49 G HA2 0.630 4.590 3.960 -0.000 0.000 0.280 49 G HA3 0.630 4.590 3.960 -0.000 0.000 0.280 49 G C -2.224 172.711 174.900 0.059 0.000 1.386 49 G CA -0.757 44.381 45.100 0.064 0.000 1.047 49 G HN 0.211 nan 8.290 nan 0.000 0.527 50 P HA 0.138 nan 4.420 nan 0.000 0.263 50 P C 0.938 178.250 177.300 0.021 0.000 1.175 50 P CA 1.818 64.942 63.100 0.039 0.000 0.761 50 P CB 0.751 32.474 31.700 0.038 0.000 0.794 51 G N 1.623 110.427 108.800 0.007 0.000 2.299 51 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.237 51 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.237 51 G C 0.380 175.284 174.900 0.006 0.000 1.027 51 G CA 0.235 45.336 45.100 0.001 0.000 0.619 51 G HN 0.633 nan 8.290 nan 0.000 0.513 52 T N 1.634 116.197 114.554 0.014 0.000 2.923 52 T HA 0.315 4.665 4.350 -0.000 0.000 0.304 52 T C 0.210 174.918 174.700 0.013 0.000 1.044 52 T CA 0.701 62.808 62.100 0.013 0.000 1.141 52 T CB 1.067 69.944 68.868 0.016 0.000 1.023 52 T HN 0.326 nan 8.240 nan 0.000 0.533 53 I N 4.067 124.642 120.570 0.008 0.000 2.330 53 I HA 0.284 4.454 4.170 -0.000 0.000 0.289 53 I C 0.417 176.539 176.117 0.008 0.000 1.001 53 I CA -0.260 61.046 61.300 0.011 0.000 1.193 53 I CB 1.078 39.082 38.000 0.007 0.000 1.345 53 I HN 0.464 nan 8.210 nan 0.000 0.461 54 K N 5.775 126.183 120.400 0.013 0.000 2.164 54 K HA 0.470 4.790 4.320 -0.000 0.000 0.258 54 K C -0.289 176.317 176.600 0.011 0.000 0.951 54 K CA -1.050 55.238 56.287 0.002 0.000 0.844 54 K CB 2.100 34.595 32.500 -0.008 0.000 1.099 54 K HN 0.268 nan 8.250 nan 0.000 0.435 55 K N 4.507 124.906 120.400 -0.001 0.000 2.334 55 K HA 0.290 4.610 4.320 -0.000 0.000 0.265 55 K C -0.807 175.773 176.600 -0.035 0.000 1.039 55 K CA -0.394 55.904 56.287 0.018 0.000 0.920 55 K CB 0.475 32.976 32.500 0.002 0.000 1.160 55 K HN 0.625 nan 8.250 nan 0.000 0.451 56 I N 3.109 123.631 120.570 -0.079 0.000 2.312 56 I HA 0.090 4.260 4.170 -0.000 0.000 0.291 56 I C 0.140 175.996 176.117 -0.436 0.000 1.031 56 I CA -0.287 60.879 61.300 -0.224 0.000 1.293 56 I CB 1.549 39.407 38.000 -0.237 0.000 1.403 56 I HN 0.419 nan 8.210 nan 0.000 0.484 57 S N 5.922 121.405 115.700 -0.362 0.000 2.578 57 S HA 0.628 5.098 4.470 -0.000 0.000 0.283 57 S C -0.565 173.786 174.600 -0.415 0.000 1.195 57 S CA -0.458 57.544 58.200 -0.329 0.000 1.050 57 S CB 1.022 64.162 63.200 -0.100 0.000 1.012 57 S HN 0.226 nan 8.310 nan 0.000 0.511 58 F N 1.831 121.848 119.950 0.112 0.000 2.492 58 F HA 0.486 5.013 4.527 -0.000 0.000 0.327 58 F C -2.301 173.541 175.800 0.070 0.000 1.079 58 F CA -2.659 55.394 58.000 0.088 0.000 0.967 58 F CB 0.304 39.366 39.000 0.103 0.000 1.169 58 F HN 0.273 nan 8.300 nan 0.000 0.472 59 P HA -0.021 nan 4.420 nan 0.000 0.268 59 P C -0.289 177.091 177.300 0.133 0.000 1.204 59 P CA -0.199 62.992 63.100 0.151 0.000 0.768 59 P CB 0.438 32.209 31.700 0.117 0.000 0.842 60 E N 2.720 122.980 120.200 0.099 0.000 2.558 60 E HA 0.024 4.373 4.350 -0.000 0.000 0.255 60 E C 0.923 177.557 176.600 0.055 0.000 0.968 60 E CA 1.346 57.794 56.400 0.080 0.000 0.939 60 E CB -0.389 29.348 29.700 0.061 0.000 0.921 60 E HN 0.767 nan 8.360 nan 0.000 0.477 61 G N 3.788 112.614 108.800 0.043 0.000 2.909 61 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.198 61 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.198 61 G C -0.035 174.852 174.900 -0.022 0.000 1.124 61 G CA -0.081 45.026 45.100 0.011 0.000 0.796 61 G HN 0.477 nan 8.290 nan 0.000 0.489 62 L N 2.904 124.112 121.223 -0.024 0.000 2.456 62 L HA 0.248 4.588 4.340 -0.000 0.000 0.266 62 L C 0.411 177.183 176.870 -0.163 0.000 1.258 62 L CA 0.206 54.981 54.840 -0.109 0.000 0.823 62 L CB -0.269 41.703 42.059 -0.145 0.000 1.100 62 L HN 0.213 nan 8.230 nan 0.000 0.531 63 P HA -0.141 nan 4.420 nan 0.000 0.215 63 P C -0.063 176.963 177.300 -0.456 0.000 1.157 63 P CA 1.498 64.291 63.100 -0.511 0.000 0.863 63 P CB 0.115 31.291 31.700 -0.875 0.000 0.787 64 F N -0.790 119.126 119.950 -0.058 0.000 2.470 64 F HA 0.433 4.960 4.527 -0.000 0.000 0.329 64 F C 1.877 177.846 175.800 0.281 0.000 1.072 64 F CA -1.151 56.894 58.000 0.074 0.000 0.989 64 F CB 1.141 40.183 39.000 0.070 0.000 1.193 64 F HN -0.301 nan 8.300 nan 0.000 0.481 65 K N 0.755 121.464 120.400 0.516 0.000 2.067 65 K HA 0.002 4.322 4.320 -0.000 0.000 0.203 65 K C -0.631 176.261 176.600 0.486 0.000 1.048 65 K CA 1.110 57.674 56.287 0.460 0.000 0.954 65 K CB 0.228 32.955 32.500 0.378 0.000 0.737 65 K HN 0.689 nan 8.250 nan 0.000 0.444 66 Y N -2.733 117.702 120.300 0.225 0.000 2.728 66 Y HA 0.637 5.187 4.550 -0.000 0.000 0.330 66 Y C -1.411 174.502 175.900 0.022 0.000 1.234 66 Y CA -1.530 56.544 58.100 -0.045 0.000 1.070 66 Y CB 1.337 39.757 38.460 -0.066 0.000 1.300 66 Y HN -0.268 nan 8.280 nan 0.000 0.467 67 V N 1.169 120.950 119.914 -0.221 0.000 3.036 67 V HA 0.461 4.581 4.120 -0.000 0.000 0.288 67 V C -2.000 174.079 176.094 -0.026 0.000 1.407 67 V CA -1.156 61.000 62.300 -0.241 0.000 0.983 67 V CB 2.339 34.127 31.823 -0.057 0.000 1.128 67 V HN 0.853 nan 8.190 nan 0.000 0.439 68 K N 4.615 125.014 120.400 -0.002 0.000 2.307 68 K HA 0.657 4.977 4.320 -0.000 0.000 0.263 68 K C -1.398 175.225 176.600 0.038 0.000 0.973 68 K CA -0.766 55.552 56.287 0.052 0.000 0.846 68 K CB 1.596 34.149 32.500 0.089 0.000 1.100 68 K HN 0.656 nan 8.250 nan 0.000 0.438 69 D N 1.496 121.937 120.400 0.068 0.000 2.442 69 D HA 0.349 4.989 4.640 -0.000 0.000 0.254 69 D C -0.431 175.927 176.300 0.096 0.000 1.069 69 D CA -0.629 53.451 54.000 0.132 0.000 1.017 69 D CB 1.230 42.183 40.800 0.255 0.000 1.172 69 D HN 0.361 nan 8.370 nan 0.000 0.561 70 R N 0.358 120.929 120.500 0.119 0.000 2.539 70 R HA 0.365 4.705 4.340 -0.000 0.000 0.295 70 R C -1.594 174.739 176.300 0.054 0.000 1.138 70 R CA -0.597 55.537 56.100 0.056 0.000 0.936 70 R CB 0.704 31.010 30.300 0.010 0.000 1.182 70 R HN 0.180 nan 8.270 nan 0.000 0.459 71 V N 5.005 124.940 119.914 0.035 0.000 2.584 71 V HA -0.056 4.064 4.120 -0.000 0.000 0.303 71 V C 0.518 176.578 176.094 -0.056 0.000 1.035 71 V CA 0.709 62.993 62.300 -0.026 0.000 1.172 71 V CB 0.828 32.663 31.823 0.020 0.000 0.896 71 V HN 0.865 nan 8.190 nan 0.000 0.486 72 D N 2.076 122.405 120.400 -0.118 0.000 2.463 72 D HA 0.140 4.780 4.640 -0.000 0.000 0.237 72 D C 0.740 176.989 176.300 -0.084 0.000 1.013 72 D CA 0.486 54.431 54.000 -0.091 0.000 0.910 72 D CB 0.973 41.712 40.800 -0.101 0.000 1.080 72 D HN 0.654 nan 8.370 nan 0.000 0.498 73 E N 0.344 120.471 120.200 -0.122 0.000 2.375 73 E HA 0.327 4.677 4.350 -0.000 0.000 0.280 73 E C -1.873 174.689 176.600 -0.063 0.000 0.972 73 E CA -0.465 55.893 56.400 -0.070 0.000 0.782 73 E CB 2.737 32.406 29.700 -0.053 0.000 1.229 73 E HN -0.281 nan 8.360 nan 0.000 0.439 74 V N 3.734 123.638 119.914 -0.016 0.000 2.501 74 V HA 0.170 4.290 4.120 -0.000 0.000 0.277 74 V C -0.594 175.431 176.094 -0.115 0.000 1.004 74 V CA -0.903 61.405 62.300 0.013 0.000 0.862 74 V CB 1.443 33.269 31.823 0.005 0.000 1.035 74 V HN 0.542 nan 8.190 nan 0.000 0.448 75 D N 3.055 123.428 120.400 -0.045 0.000 2.325 75 D HA 0.179 4.819 4.640 -0.000 0.000 0.251 75 D C 0.884 177.107 176.300 -0.129 0.000 1.196 75 D CA -0.008 53.938 54.000 -0.089 0.000 0.866 75 D CB 0.967 41.718 40.800 -0.082 0.000 1.101 75 D HN 0.535 nan 8.370 nan 0.000 0.476 76 H N 2.175 121.294 119.070 0.083 0.000 2.317 76 H HA -0.098 4.458 4.556 -0.000 0.000 0.304 76 H C 1.960 177.205 175.328 -0.138 0.000 1.067 76 H CA 2.027 58.159 56.048 0.139 0.000 1.352 76 H CB -0.165 29.693 29.762 0.160 0.000 1.398 76 H HN 0.551 nan 8.280 nan 0.000 0.510 77 T N -0.073 114.425 114.554 -0.093 0.000 2.746 77 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 77 T C 1.525 175.768 174.700 -0.762 0.000 1.039 77 T CA 1.305 63.211 62.100 -0.323 0.000 1.142 77 T CB -0.166 68.600 68.868 -0.171 0.000 0.866 77 T HN 0.241 nan 8.240 nan 0.000 0.444 78 N N 0.654 119.002 118.700 -0.586 0.000 2.336 78 N HA 0.138 4.878 4.740 -0.000 0.000 0.189 78 N C -0.410 174.734 175.510 -0.609 0.000 1.113 78 N CA 0.067 52.765 53.050 -0.587 0.000 0.858 78 N CB -0.107 38.224 38.487 -0.260 0.000 0.970 78 N HN 0.402 nan 8.380 nan 0.000 0.471 79 F N 0.311 119.913 119.950 -0.580 0.000 3.093 79 F HA -0.254 4.273 4.527 -0.000 0.000 0.287 79 F C 0.623 176.005 175.800 -0.696 0.000 0.882 79 F CA 0.388 57.587 58.000 -1.334 0.000 1.063 79 F CB -2.359 36.073 39.000 -0.946 0.000 1.097 79 F HN -0.014 nan 8.300 nan 0.000 0.604 80 K N 0.680 120.964 120.400 -0.192 0.000 2.156 80 K HA 0.578 4.897 4.320 -0.000 0.000 0.271 80 K C -1.068 175.679 176.600 0.244 0.000 0.995 80 K CA -0.759 55.560 56.287 0.054 0.000 0.890 80 K CB 1.308 33.817 32.500 0.015 0.000 1.073 80 K HN 0.197 nan 8.250 nan 0.000 0.454 81 Y N 3.495 123.906 120.300 0.185 0.000 2.362 81 Y HA 0.352 4.902 4.550 -0.000 0.000 0.326 81 Y C -1.789 174.245 175.900 0.222 0.000 1.083 81 Y CA -0.809 57.427 58.100 0.227 0.000 1.073 81 Y CB 1.233 39.899 38.460 0.344 0.000 1.211 81 Y HN 0.698 nan 8.280 nan 0.000 0.433 82 N N 4.953 123.477 118.700 -0.293 0.000 2.384 82 N HA 0.621 5.360 4.740 -0.000 0.000 0.301 82 N C -1.663 173.639 175.510 -0.345 0.000 1.133 82 N CA -0.532 52.388 53.050 -0.217 0.000 0.853 82 N CB 1.837 40.252 38.487 -0.121 0.000 1.241 82 N HN 0.642 nan 8.380 nan 0.000 0.502 83 Y N -2.766 117.330 120.300 -0.339 0.000 2.750 83 Y HA 0.775 5.325 4.550 -0.000 0.000 0.335 83 Y C -1.718 174.102 175.900 -0.133 0.000 1.252 83 Y CA -1.163 56.780 58.100 -0.262 0.000 1.064 83 Y CB 0.789 39.098 38.460 -0.253 0.000 1.321 83 Y HN 0.386 nan 8.280 nan 0.000 0.451 84 S N 0.904 116.527 115.700 -0.128 0.000 2.571 84 S HA 0.599 5.069 4.470 -0.000 0.000 0.284 84 S C -1.336 173.214 174.600 -0.083 0.000 1.128 84 S CA -0.865 57.202 58.200 -0.221 0.000 0.970 84 S CB 1.765 64.859 63.200 -0.177 0.000 1.039 84 S HN 0.666 nan 8.310 nan 0.000 0.485 85 V N 4.367 124.197 119.914 -0.140 0.000 2.555 85 V HA 0.315 4.435 4.120 -0.000 0.000 0.286 85 V C 1.023 177.060 176.094 -0.096 0.000 1.044 85 V CA -0.036 62.226 62.300 -0.063 0.000 1.026 85 V CB 0.544 32.308 31.823 -0.098 0.000 0.981 85 V HN 0.966 nan 8.190 nan 0.000 0.480 86 I N 0.421 120.950 120.570 -0.067 0.000 4.670 86 I HA 0.576 4.746 4.170 -0.000 0.000 0.339 86 I C 0.320 176.400 176.117 -0.063 0.000 1.310 86 I CA 0.101 61.358 61.300 -0.072 0.000 1.288 86 I CB 0.768 38.735 38.000 -0.055 0.000 1.427 86 I HN 0.618 nan 8.210 nan 0.000 0.494 87 E N 1.440 121.597 120.200 -0.072 0.000 2.375 87 E HA 0.498 4.848 4.350 -0.000 0.000 0.280 87 E C -0.491 175.979 176.600 -0.216 0.000 0.972 87 E CA -0.128 56.229 56.400 -0.073 0.000 0.782 87 E CB 2.377 32.097 29.700 0.034 0.000 1.229 87 E HN 0.406 nan 8.360 nan 0.000 0.439 88 G N 1.180 109.797 108.800 -0.305 0.000 2.797 88 G HA2 0.192 4.152 3.960 -0.000 0.000 0.686 88 G HA3 0.192 4.152 3.960 -0.000 0.000 0.686 88 G C 0.571 175.068 174.900 -0.672 0.000 1.452 88 G CA 0.037 44.740 45.100 -0.660 0.000 0.986 88 G HN 1.468 nan 8.290 nan 0.000 0.595 89 G N 2.030 110.314 108.800 -0.860 0.000 2.509 89 G HA2 0.001 3.961 3.960 -0.000 0.000 0.256 89 G HA3 0.001 3.961 3.960 -0.000 0.000 0.256 89 G C -0.309 173.751 174.900 -1.399 0.000 1.152 89 G CA 0.878 44.881 45.100 -1.828 0.000 0.951 89 G HN 1.547 nan 8.290 nan 0.000 0.559 90 P HA 0.059 nan 4.420 nan 0.000 0.221 90 P C 1.008 178.220 177.300 -0.146 0.000 1.145 90 P CA 0.978 63.941 63.100 -0.227 0.000 0.795 90 P CB -0.095 31.584 31.700 -0.036 0.000 0.775 91 I N 0.593 121.025 120.570 -0.230 0.000 2.588 91 I HA 0.401 4.571 4.170 -0.000 0.000 0.283 91 I C 1.253 177.308 176.117 -0.103 0.000 1.119 91 I CA 0.625 61.843 61.300 -0.137 0.000 1.419 91 I CB -0.461 37.449 38.000 -0.151 0.000 1.394 91 I HN 0.108 nan 8.210 nan 0.000 0.562 92 G N 4.639 113.410 108.800 -0.049 0.000 2.521 92 G HA2 0.061 4.021 3.960 -0.000 0.000 0.589 92 G HA3 0.061 4.021 3.960 -0.000 0.000 0.589 92 G C -0.299 174.591 174.900 -0.016 0.000 1.501 92 G CA -0.280 44.803 45.100 -0.028 0.000 0.887 92 G HN 0.641 nan 8.290 nan 0.000 0.654 93 D N -0.307 120.087 120.400 -0.009 0.000 4.541 93 D HA -0.379 4.261 4.640 -0.000 0.000 0.209 93 D C 2.411 178.698 176.300 -0.021 0.000 0.584 93 D CA 4.112 58.105 54.000 -0.012 0.000 1.297 93 D CB -1.423 39.364 40.800 -0.022 0.000 0.807 93 D HN 1.545 nan 8.370 nan 0.000 0.433 94 T N -0.088 114.421 114.554 -0.074 0.000 2.746 94 T HA 0.012 4.362 4.350 -0.000 0.000 0.267 94 T C 1.418 176.124 174.700 0.010 0.000 1.039 94 T CA 0.907 62.939 62.100 -0.114 0.000 1.142 94 T CB -0.034 68.651 68.868 -0.305 0.000 0.866 94 T HN 0.315 nan 8.240 nan 0.000 0.444 95 L N 0.986 122.226 121.223 0.028 0.000 2.317 95 L HA 0.404 4.744 4.340 -0.000 0.000 0.281 95 L C 1.021 177.911 176.870 0.034 0.000 1.024 95 L CA -0.549 54.335 54.840 0.073 0.000 0.810 95 L CB 2.101 44.219 42.059 0.098 0.000 1.240 95 L HN 0.186 nan 8.230 nan 0.000 0.427 96 E N 2.721 122.949 120.200 0.047 0.000 2.057 96 E HA 0.048 4.398 4.350 -0.000 0.000 0.191 96 E C -0.349 176.233 176.600 -0.030 0.000 0.959 96 E CA 0.415 56.822 56.400 0.012 0.000 0.828 96 E CB 0.573 30.292 29.700 0.032 0.000 0.800 96 E HN 0.461 nan 8.360 nan 0.000 0.460 97 K N 0.200 120.578 120.400 -0.036 0.000 2.568 97 K HA 0.396 4.716 4.320 -0.000 0.000 0.273 97 K C -1.643 174.886 176.600 -0.117 0.000 0.951 97 K CA -0.544 55.671 56.287 -0.120 0.000 0.854 97 K CB 1.308 33.688 32.500 -0.200 0.000 1.424 97 K HN -0.056 nan 8.250 nan 0.000 0.427 98 I N 2.398 122.852 120.570 -0.194 0.000 2.362 98 I HA 0.210 4.380 4.170 -0.000 0.000 0.289 98 I C -0.530 175.425 176.117 -0.270 0.000 0.994 98 I CA -0.818 60.327 61.300 -0.259 0.000 1.158 98 I CB 2.070 39.786 38.000 -0.472 0.000 1.315 98 I HN 0.588 nan 8.210 nan 0.000 0.451 99 S N 5.985 121.582 115.700 -0.172 0.000 2.585 99 S HA 0.518 4.988 4.470 -0.000 0.000 0.277 99 S C -0.360 174.087 174.600 -0.254 0.000 1.241 99 S CA -0.884 57.188 58.200 -0.212 0.000 1.041 99 S CB 0.898 64.061 63.200 -0.062 0.000 0.987 99 S HN 0.549 nan 8.310 nan 0.000 0.512 100 N N 1.514 119.974 118.700 -0.399 0.000 2.284 100 N HA 0.433 5.173 4.740 -0.000 0.000 0.289 100 N C -1.280 174.128 175.510 -0.170 0.000 1.179 100 N CA -0.642 52.204 53.050 -0.339 0.000 0.774 100 N CB 2.270 40.356 38.487 -0.670 0.000 1.548 100 N HN 0.768 nan 8.380 nan 0.000 0.473 101 E N 1.364 121.575 120.200 0.019 0.000 2.278 101 E HA 0.468 4.818 4.350 -0.000 0.000 0.272 101 E C -1.448 175.280 176.600 0.215 0.000 0.890 101 E CA -0.412 56.055 56.400 0.112 0.000 0.770 101 E CB 1.525 31.264 29.700 0.066 0.000 1.212 101 E HN 0.473 nan 8.360 nan 0.000 0.415 102 I N 4.038 124.803 120.570 0.326 0.000 2.418 102 I HA 0.386 4.556 4.170 -0.000 0.000 0.287 102 I C -0.366 175.930 176.117 0.299 0.000 1.008 102 I CA -0.889 60.617 61.300 0.342 0.000 1.104 102 I CB 1.615 39.889 38.000 0.458 0.000 1.264 102 I HN 0.177 nan 8.210 nan 0.000 0.438 103 K N 7.566 128.093 120.400 0.213 0.000 2.324 103 K HA 0.637 4.957 4.320 -0.000 0.000 0.253 103 K C -1.347 175.344 176.600 0.152 0.000 0.932 103 K CA -0.615 55.768 56.287 0.160 0.000 0.799 103 K CB 2.049 34.615 32.500 0.109 0.000 1.154 103 K HN 0.581 nan 8.250 nan 0.000 0.425 104 I N 4.432 125.087 120.570 0.143 0.000 2.410 104 I HA 0.241 4.411 4.170 -0.000 0.000 0.286 104 I C -0.182 176.015 176.117 0.133 0.000 1.009 104 I CA -1.244 60.123 61.300 0.112 0.000 1.111 104 I CB 1.887 39.931 38.000 0.073 0.000 1.262 104 I HN 0.232 nan 8.210 nan 0.000 0.443 105 V N 3.122 123.092 119.914 0.094 0.000 2.459 105 V HA 0.790 4.910 4.120 -0.000 0.000 0.295 105 V C 0.326 176.460 176.094 0.067 0.000 1.029 105 V CA -0.708 61.652 62.300 0.099 0.000 0.874 105 V CB 1.450 33.316 31.823 0.072 0.000 0.985 105 V HN 0.763 nan 8.190 nan 0.000 0.438 106 A N 4.052 126.924 122.820 0.087 0.000 2.350 106 A HA 0.620 4.940 4.320 -0.000 0.000 0.293 106 A C 0.816 178.427 177.584 0.046 0.000 1.231 106 A CA 0.105 52.177 52.037 0.057 0.000 0.883 106 A CB -0.480 18.570 19.000 0.083 0.000 1.133 106 A HN 1.300 nan 8.150 nan 0.000 0.533 107 T N 1.731 116.303 114.554 0.030 0.000 2.898 107 T HA 0.333 4.683 4.350 -0.000 0.000 0.301 107 T C -1.786 172.929 174.700 0.025 0.000 1.049 107 T CA -1.250 60.866 62.100 0.025 0.000 1.095 107 T CB 0.628 69.506 68.868 0.018 0.000 0.976 107 T HN 0.342 nan 8.240 nan 0.000 0.539 108 P HA -0.141 nan 4.420 nan 0.000 0.217 108 P C 1.191 178.502 177.300 0.019 0.000 1.148 108 P CA 1.080 64.193 63.100 0.022 0.000 0.828 108 P CB -0.042 31.669 31.700 0.019 0.000 0.783 109 D N -2.228 118.181 120.400 0.016 0.000 2.363 109 D HA -0.008 4.632 4.640 -0.000 0.000 0.226 109 D C 1.502 177.810 176.300 0.013 0.000 1.020 109 D CA 1.038 55.046 54.000 0.013 0.000 0.892 109 D CB -0.449 40.357 40.800 0.010 0.000 0.900 109 D HN 0.278 nan 8.370 nan 0.000 0.531 110 G N 0.137 108.947 108.800 0.016 0.000 2.345 110 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.218 110 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.218 110 G C 0.837 175.743 174.900 0.010 0.000 1.058 110 G CA 0.221 45.331 45.100 0.016 0.000 0.632 110 G HN 0.735 nan 8.290 nan 0.000 0.508 111 G N 0.254 109.057 108.800 0.006 0.000 2.394 111 G HA2 0.589 4.549 3.960 -0.000 0.000 0.256 111 G HA3 0.589 4.549 3.960 -0.000 0.000 0.256 111 G C 0.538 175.435 174.900 -0.005 0.000 1.504 111 G CA 1.976 47.075 45.100 -0.002 0.000 1.051 111 G HN 2.093 nan 8.290 nan 0.000 0.550 112 S N -2.435 113.259 115.700 -0.010 0.000 2.636 112 S HA 0.591 5.061 4.470 -0.000 0.000 0.266 112 S C -1.209 173.387 174.600 -0.005 0.000 1.147 112 S CA -0.910 57.285 58.200 -0.008 0.000 0.815 112 S CB 1.108 64.291 63.200 -0.029 0.000 1.119 112 S HN 0.786 nan 8.310 nan 0.000 0.470 113 I N 0.496 121.071 120.570 0.008 0.000 2.647 113 I HA 0.493 4.663 4.170 -0.000 0.000 0.295 113 I C -1.678 174.459 176.117 0.033 0.000 1.078 113 I CA -0.980 60.330 61.300 0.016 0.000 1.048 113 I CB 1.875 39.890 38.000 0.026 0.000 1.239 113 I HN 0.442 nan 8.210 nan 0.000 0.421 114 L N 5.960 127.203 121.223 0.033 0.000 2.301 114 L HA 0.426 4.766 4.340 -0.000 0.000 0.278 114 L C -0.081 176.840 176.870 0.085 0.000 1.022 114 L CA -0.290 54.591 54.840 0.068 0.000 0.854 114 L CB 0.756 42.846 42.059 0.052 0.000 1.226 114 L HN 0.446 nan 8.230 nan 0.000 0.429 115 K N 4.003 124.462 120.400 0.099 0.000 2.154 115 K HA 0.686 5.006 4.320 -0.000 0.000 0.264 115 K C -0.614 176.066 176.600 0.132 0.000 1.008 115 K CA -0.330 56.017 56.287 0.100 0.000 0.937 115 K CB 1.532 34.084 32.500 0.088 0.000 1.002 115 K HN 0.407 nan 8.250 nan 0.000 0.469 116 I N 1.706 122.354 120.570 0.130 0.000 2.590 116 I HA 0.054 4.224 4.170 -0.000 0.000 0.283 116 I C -0.634 175.571 176.117 0.146 0.000 1.154 116 I CA -0.372 61.022 61.300 0.156 0.000 1.067 116 I CB 1.975 40.078 38.000 0.173 0.000 1.243 116 I HN 0.562 nan 8.210 nan 0.000 0.451 117 S N 4.471 120.248 115.700 0.129 0.000 2.655 117 S HA 0.435 4.905 4.470 -0.000 0.000 0.265 117 S C 0.324 175.001 174.600 0.129 0.000 1.240 117 S CA -0.587 57.684 58.200 0.119 0.000 0.986 117 S CB 0.648 63.896 63.200 0.079 0.000 0.985 117 S HN 0.625 nan 8.310 nan 0.000 0.562 118 N N 0.670 119.467 118.700 0.162 0.000 2.658 118 N HA 0.081 4.821 4.740 -0.000 0.000 0.238 118 N C -1.842 173.828 175.510 0.267 0.000 1.495 118 N CA -0.278 52.889 53.050 0.195 0.000 0.883 118 N CB 0.619 39.355 38.487 0.415 0.000 1.463 118 N HN 0.262 nan 8.380 nan 0.000 0.531 119 K N 0.927 121.402 120.400 0.126 0.000 2.395 119 K HA 0.073 4.393 4.320 -0.000 0.000 0.283 119 K C -0.495 176.210 176.600 0.177 0.000 1.068 119 K CA 0.393 56.741 56.287 0.102 0.000 1.039 119 K CB -0.324 32.184 32.500 0.013 0.000 0.924 119 K HN 0.164 nan 8.250 nan 0.000 0.468 120 Y N 2.674 122.989 120.300 0.025 0.000 2.518 120 Y HA 0.115 4.665 4.550 -0.000 0.000 0.344 120 Y C -0.029 175.863 175.900 -0.014 0.000 0.982 120 Y CA -0.828 57.332 58.100 0.101 0.000 1.234 120 Y CB 0.145 38.719 38.460 0.189 0.000 1.114 120 Y HN 0.494 nan 8.280 nan 0.000 0.515 121 H N 0.927 120.020 119.070 0.037 0.000 3.086 121 H HA 0.202 4.758 4.556 -0.000 0.000 0.265 121 H C 0.503 175.837 175.328 0.010 0.000 1.092 121 H CA -0.422 55.608 56.048 -0.031 0.000 1.487 121 H CB -0.008 29.721 29.762 -0.055 0.000 1.514 121 H HN 0.554 nan 8.280 nan 0.000 0.497 122 T N 0.553 115.131 114.554 0.040 0.000 2.944 122 T HA 0.283 4.633 4.350 -0.000 0.000 0.284 122 T C 0.379 175.111 174.700 0.054 0.000 1.010 122 T CA -1.391 60.761 62.100 0.087 0.000 1.025 122 T CB 1.397 70.353 68.868 0.147 0.000 1.079 122 T HN 0.231 nan 8.240 nan 0.000 0.516 123 K N 1.527 121.975 120.400 0.079 0.000 2.363 123 K HA 0.304 4.623 4.320 -0.000 0.000 0.289 123 K C 1.552 178.194 176.600 0.071 0.000 1.063 123 K CA 1.227 57.553 56.287 0.064 0.000 0.967 123 K CB 0.029 32.567 32.500 0.064 0.000 0.987 123 K HN 1.040 nan 8.250 nan 0.000 0.473 124 G N 4.684 113.505 108.800 0.035 0.000 4.862 124 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.344 124 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.344 124 G C 0.532 175.446 174.900 0.024 0.000 1.365 124 G CA 0.986 46.102 45.100 0.026 0.000 1.066 124 G HN 0.652 nan 8.290 nan 0.000 0.808 125 D N -1.836 118.611 120.400 0.077 0.000 2.825 125 D HA 0.179 4.819 4.640 -0.000 0.000 0.294 125 D C 0.230 176.651 176.300 0.201 0.000 1.651 125 D CA -0.137 53.933 54.000 0.117 0.000 0.847 125 D CB -0.014 40.837 40.800 0.085 0.000 1.389 125 D HN 0.532 nan 8.370 nan 0.000 0.426 126 H N 0.909 120.052 119.070 0.121 0.000 2.801 126 H HA 0.174 4.730 4.556 -0.000 0.000 0.377 126 H C 0.235 175.682 175.328 0.197 0.000 1.304 126 H CA 0.753 56.874 56.048 0.121 0.000 1.451 126 H CB 0.925 30.743 29.762 0.093 0.000 1.474 126 H HN 0.077 nan 8.280 nan 0.000 0.620 127 E N 1.034 121.507 120.200 0.455 0.000 2.250 127 E HA 0.167 4.517 4.350 -0.000 0.000 0.265 127 E C -0.483 176.279 176.600 0.269 0.000 1.033 127 E CA -0.952 55.611 56.400 0.273 0.000 0.888 127 E CB 1.826 31.544 29.700 0.030 0.000 1.151 127 E HN 0.290 nan 8.360 nan 0.000 0.412 128 V N 3.167 123.143 119.914 0.103 0.000 2.352 128 V HA 0.026 4.146 4.120 -0.000 0.000 0.253 128 V C 0.269 176.351 176.094 -0.020 0.000 1.083 128 V CA -0.406 61.922 62.300 0.047 0.000 0.993 128 V CB -0.203 31.629 31.823 0.015 0.000 1.111 128 V HN 0.389 nan 8.190 nan 0.000 0.490 129 K N 4.187 124.599 120.400 0.020 0.000 2.405 129 K HA 0.113 4.433 4.320 -0.000 0.000 0.276 129 K C 1.421 177.983 176.600 -0.064 0.000 1.099 129 K CA 0.583 56.870 56.287 -0.001 0.000 1.120 129 K CB 0.235 32.752 32.500 0.028 0.000 0.877 129 K HN 0.755 nan 8.250 nan 0.000 0.472 130 A N 3.614 126.377 122.820 -0.096 0.000 2.159 130 A HA -0.285 4.035 4.320 -0.000 0.000 0.222 130 A C 1.886 179.403 177.584 -0.113 0.000 1.163 130 A CA 1.898 53.847 52.037 -0.147 0.000 0.664 130 A CB -0.395 18.532 19.000 -0.122 0.000 0.803 130 A HN 0.802 nan 8.150 nan 0.000 0.470 131 E N -0.227 119.935 120.200 -0.063 0.000 2.021 131 E HA -0.213 4.137 4.350 -0.000 0.000 0.200 131 E C 2.320 178.906 176.600 -0.024 0.000 1.015 131 E CA 1.749 58.127 56.400 -0.037 0.000 0.824 131 E CB -0.247 29.446 29.700 -0.011 0.000 0.762 131 E HN 0.605 nan 8.360 nan 0.000 0.454 132 Q N -0.149 119.658 119.800 0.012 0.000 2.002 132 Q HA -0.129 4.211 4.340 -0.000 0.000 0.204 132 Q C 2.373 178.400 176.000 0.045 0.000 0.988 132 Q CA 1.683 57.538 55.803 0.088 0.000 0.843 132 Q CB -0.836 28.027 28.738 0.209 0.000 0.908 132 Q HN 0.282 nan 8.270 nan 0.000 0.420 133 V N 1.548 121.399 119.914 -0.105 0.000 2.527 133 V HA -0.291 3.829 4.120 -0.000 0.000 0.255 133 V C 2.338 178.367 176.094 -0.109 0.000 1.081 133 V CA 2.133 64.314 62.300 -0.198 0.000 1.092 133 V CB -0.725 30.746 31.823 -0.586 0.000 0.673 133 V HN 0.337 nan 8.190 nan 0.000 0.470 134 K N 0.408 120.757 120.400 -0.086 0.000 1.980 134 K HA -0.068 4.252 4.320 -0.000 0.000 0.208 134 K C 2.353 178.939 176.600 -0.023 0.000 1.043 134 K CA 1.295 57.545 56.287 -0.060 0.000 0.938 134 K CB -0.397 32.065 32.500 -0.062 0.000 0.724 134 K HN 0.377 nan 8.250 nan 0.000 0.438 135 A N 0.970 123.785 122.820 -0.008 0.000 1.865 135 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 135 A C 2.174 179.775 177.584 0.029 0.000 1.191 135 A CA 2.326 54.362 52.037 -0.002 0.000 0.623 135 A CB -0.986 18.013 19.000 -0.002 0.000 0.826 135 A HN 0.426 nan 8.150 nan 0.000 0.444 136 S N -0.285 115.461 115.700 0.077 0.000 2.407 136 S HA -0.199 4.271 4.470 -0.000 0.000 0.235 136 S C 1.997 176.648 174.600 0.085 0.000 1.036 136 S CA 1.620 59.886 58.200 0.110 0.000 1.013 136 S CB -0.209 63.105 63.200 0.189 0.000 0.820 136 S HN 0.494 nan 8.310 nan 0.000 0.476 137 K N 0.882 121.314 120.400 0.053 0.000 2.076 137 K HA 0.030 4.350 4.320 -0.000 0.000 0.204 137 K C 2.060 178.674 176.600 0.022 0.000 1.051 137 K CA 0.980 57.290 56.287 0.038 0.000 0.949 137 K CB -0.159 32.347 32.500 0.009 0.000 0.726 137 K HN 0.491 nan 8.250 nan 0.000 0.443 138 E N 0.270 120.474 120.200 0.006 0.000 2.076 138 E HA -0.139 4.210 4.350 -0.000 0.000 0.190 138 E C 1.902 178.499 176.600 -0.006 0.000 0.979 138 E CA 0.653 57.049 56.400 -0.007 0.000 0.807 138 E CB -0.115 29.573 29.700 -0.020 0.000 0.761 138 E HN 0.044 nan 8.360 nan 0.000 0.454 139 M N 1.033 120.631 119.600 -0.003 0.000 2.180 139 M HA -0.121 4.359 4.480 -0.000 0.000 0.260 139 M C 2.174 178.475 176.300 0.003 0.000 1.071 139 M CA 2.348 57.642 55.300 -0.009 0.000 1.096 139 M CB -1.063 31.541 32.600 0.007 0.000 1.276 139 M HN 0.108 nan 8.290 nan 0.000 0.426 140 G N -1.554 107.272 108.800 0.043 0.000 2.501 140 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.220 140 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.220 140 G C 1.371 176.300 174.900 0.049 0.000 1.114 140 G CA 1.260 46.411 45.100 0.085 0.000 0.757 140 G HN 0.583 nan 8.290 nan 0.000 0.559 141 E N 0.876 121.085 120.200 0.016 0.000 2.006 141 E HA -0.134 4.216 4.350 -0.000 0.000 0.192 141 E C 2.874 179.458 176.600 -0.026 0.000 0.993 141 E CA 2.041 58.434 56.400 -0.012 0.000 0.808 141 E CB -0.754 28.941 29.700 -0.009 0.000 0.764 141 E HN 0.342 nan 8.360 nan 0.000 0.449 142 T N -0.147 114.397 114.554 -0.017 0.000 2.624 142 T HA -0.237 4.113 4.350 -0.000 0.000 0.268 142 T C 2.064 176.760 174.700 -0.007 0.000 1.041 142 T CA 2.022 64.115 62.100 -0.012 0.000 1.159 142 T CB -0.781 68.081 68.868 -0.009 0.000 0.863 142 T HN 0.192 nan 8.240 nan 0.000 0.434 143 L N 0.376 121.592 121.223 -0.011 0.000 1.978 143 L HA -0.078 4.262 4.340 -0.000 0.000 0.218 143 L C 2.811 179.724 176.870 0.071 0.000 1.075 143 L CA 1.795 56.650 54.840 0.025 0.000 0.767 143 L CB -1.026 40.985 42.059 -0.080 0.000 0.890 143 L HN 0.310 nan 8.230 nan 0.000 0.434 144 L N -0.049 121.096 121.223 -0.130 0.000 2.081 144 L HA -0.219 4.121 4.340 -0.000 0.000 0.212 144 L C 2.643 179.394 176.870 -0.198 0.000 1.080 144 L CA 1.733 56.290 54.840 -0.471 0.000 0.754 144 L CB -0.597 41.154 42.059 -0.514 0.000 0.893 144 L HN 0.058 nan 8.230 nan 0.000 0.433 145 R N 0.193 120.638 120.500 -0.092 0.000 2.070 145 R HA 0.026 4.366 4.340 -0.000 0.000 0.232 145 R C 2.370 178.679 176.300 0.014 0.000 1.138 145 R CA 1.715 57.793 56.100 -0.037 0.000 0.936 145 R CB -1.428 28.860 30.300 -0.020 0.000 0.839 145 R HN 0.505 nan 8.270 nan 0.000 0.429 146 A N -0.030 122.818 122.820 0.047 0.000 1.997 146 A HA -0.177 4.143 4.320 -0.000 0.000 0.221 146 A C 2.311 179.972 177.584 0.129 0.000 1.172 146 A CA 2.028 54.122 52.037 0.095 0.000 0.645 146 A CB -0.724 18.343 19.000 0.111 0.000 0.813 146 A HN 0.158 nan 8.150 nan 0.000 0.454 147 V N -0.637 119.349 119.914 0.119 0.000 2.488 147 V HA -0.176 3.944 4.120 -0.000 0.000 0.246 147 V C 2.338 178.481 176.094 0.081 0.000 1.046 147 V CA 1.845 64.209 62.300 0.107 0.000 1.053 147 V CB -0.639 31.279 31.823 0.157 0.000 0.679 147 V HN 0.619 nan 8.190 nan 0.000 0.458 148 E N 0.800 121.013 120.200 0.022 0.000 2.038 148 E HA -0.235 4.114 4.350 -0.000 0.000 0.195 148 E C 2.397 179.037 176.600 0.067 0.000 1.000 148 E CA 1.942 58.351 56.400 0.015 0.000 0.803 148 E CB -0.224 29.463 29.700 -0.023 0.000 0.750 148 E HN 0.750 nan 8.360 nan 0.000 0.448 149 S N 0.591 116.339 115.700 0.080 0.000 2.354 149 S HA -0.297 4.173 4.470 -0.000 0.000 0.219 149 S C 2.054 176.743 174.600 0.147 0.000 1.035 149 S CA 1.466 59.723 58.200 0.095 0.000 1.037 149 S CB -1.150 62.105 63.200 0.092 0.000 0.956 149 S HN 0.445 nan 8.310 nan 0.000 0.428 150 Y N 2.403 122.737 120.300 0.057 0.000 2.040 150 Y HA -0.218 4.332 4.550 -0.000 0.000 0.275 150 Y C 2.367 178.326 175.900 0.100 0.000 1.171 150 Y CA 2.018 60.146 58.100 0.047 0.000 1.123 150 Y CB -0.573 37.854 38.460 -0.056 0.000 0.963 150 Y HN 0.227 nan 8.280 nan 0.000 0.493 151 L N -0.373 121.079 121.223 0.382 0.000 2.089 151 L HA -0.318 4.022 4.340 -0.000 0.000 0.213 151 L C 2.479 179.457 176.870 0.180 0.000 1.079 151 L CA 1.522 56.533 54.840 0.284 0.000 0.758 151 L CB -0.583 41.560 42.059 0.140 0.000 0.891 151 L HN 0.407 nan 8.230 nan 0.000 0.433 152 L N -0.909 120.389 121.223 0.126 0.000 2.005 152 L HA -0.176 4.164 4.340 -0.000 0.000 0.207 152 L C 2.770 179.672 176.870 0.053 0.000 1.072 152 L CA 1.238 56.123 54.840 0.074 0.000 0.744 152 L CB -0.633 41.456 42.059 0.050 0.000 0.895 152 L HN 0.223 nan 8.230 nan 0.000 0.433 153 A N -1.056 121.801 122.820 0.062 0.000 2.070 153 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 153 A C 0.569 178.011 177.584 -0.237 0.000 1.159 153 A CA 1.280 53.286 52.037 -0.052 0.000 0.656 153 A CB -0.716 18.265 19.000 -0.030 0.000 0.800 153 A HN 0.555 nan 8.150 nan 0.000 0.453 154 H N -0.860 118.109 119.070 -0.169 0.000 2.429 154 H HA 0.278 4.834 4.556 -0.000 0.000 0.237 154 H C 1.379 176.706 175.328 -0.002 0.000 1.378 154 H CA -0.083 55.889 56.048 -0.127 0.000 1.170 154 H CB 0.036 29.645 29.762 -0.255 0.000 1.671 154 H HN 0.417 nan 8.280 nan 0.000 0.541 155 S N -0.220 115.520 115.700 0.067 0.000 2.444 155 S HA -0.312 4.158 4.470 -0.000 0.000 0.244 155 S C 1.425 176.072 174.600 0.078 0.000 1.025 155 S CA 1.919 60.160 58.200 0.068 0.000 0.995 155 S CB -0.154 63.060 63.200 0.024 0.000 0.781 155 S HN 0.693 nan 8.310 nan 0.000 0.496 156 D N 1.777 122.220 120.400 0.072 0.000 2.349 156 D HA 0.443 5.083 4.640 -0.000 0.000 0.215 156 D C 0.802 177.143 176.300 0.069 0.000 1.016 156 D CA 0.420 54.454 54.000 0.056 0.000 0.870 156 D CB -0.263 40.555 40.800 0.030 0.000 0.917 156 D HN 0.610 nan 8.370 nan 0.000 0.524 157 A N 0.053 122.952 122.820 0.131 0.000 2.366 157 A HA 0.285 4.605 4.320 -0.000 0.000 0.250 157 A C -0.236 177.441 177.584 0.154 0.000 1.099 157 A CA -0.522 51.589 52.037 0.124 0.000 0.794 157 A CB -0.518 18.701 19.000 0.366 0.000 1.056 157 A HN 0.280 nan 8.150 nan 0.000 0.499 158 Y N 0.499 120.831 120.300 0.053 0.000 2.953 158 Y HA -0.275 4.275 4.550 -0.000 0.000 0.216 158 Y C 0.928 176.847 175.900 0.032 0.000 1.125 158 Y CA 1.622 59.737 58.100 0.025 0.000 0.882 158 Y CB -1.518 36.948 38.460 0.011 0.000 1.148 158 Y HN 0.945 nan 8.280 nan 0.000 0.479 159 N N 0.000 118.746 118.700 0.076 0.000 1.763 159 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 159 N CA 0.000 53.092 53.050 0.070 0.000 0.885 159 N CB 0.000 38.543 38.487 0.094 0.000 1.341 159 N HN 0.000 nan 8.380 nan 0.000 0.667