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 3knk_1_T DATA FIRST_RESID 1 DATA SEQUENCE MNRGALIKLV ESRYVRTDLP EFRPGDTVRV SYKVKEGNRT RIQDFEGIVI DATA SEQUENCE RIRRNGFNTT FTVRKVSYGV GVERIFPLHS PLIQKIDIVQ RGRARRAKLY DATA SEQUENCE FIRNLSDREI RRKLRADRKR IDQDRAAERA AKEEAQKA 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 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 N N 2.160 120.863 118.700 0.005 0.000 2.627 2 N HA 0.058 4.798 4.740 0.000 0.000 0.196 2 N C -0.618 174.895 175.510 0.005 0.000 1.268 2 N CA 0.713 53.766 53.050 0.004 0.000 0.904 2 N CB -0.065 38.424 38.487 0.004 0.000 1.016 2 N HN 0.357 nan 8.380 nan 0.000 0.448 3 R N -0.979 119.525 120.500 0.006 0.000 3.066 3 R HA 0.076 4.416 4.340 0.000 0.000 0.201 3 R C 0.381 176.685 176.300 0.007 0.000 1.606 3 R CA -0.354 55.750 56.100 0.007 0.000 1.062 3 R CB -0.665 29.640 30.300 0.008 0.000 1.545 3 R HN -0.049 nan 8.270 nan 0.000 0.543 4 G N 0.187 108.991 108.800 0.006 0.000 3.024 4 G HA2 0.084 4.044 3.960 0.000 0.000 0.202 4 G HA3 0.084 4.044 3.960 0.000 0.000 0.202 4 G C 0.783 175.688 174.900 0.007 0.000 1.195 4 G CA 1.054 46.158 45.100 0.006 0.000 0.924 4 G HN 0.564 nan 8.290 nan 0.000 0.500 5 A N -0.686 122.140 122.820 0.009 0.000 1.690 5 A HA 0.310 4.630 4.320 0.000 0.000 0.213 5 A C 1.760 179.352 177.584 0.015 0.000 1.785 5 A CA 0.395 52.439 52.037 0.012 0.000 1.230 5 A CB -0.381 18.626 19.000 0.012 0.000 1.175 5 A HN 0.230 nan 8.150 nan 0.000 0.468 6 L N 0.948 122.179 121.223 0.014 0.000 2.197 6 L HA -0.220 4.120 4.340 0.000 0.000 0.215 6 L C 1.996 178.874 176.870 0.014 0.000 1.095 6 L CA 1.375 56.224 54.840 0.015 0.000 0.764 6 L CB -0.329 41.737 42.059 0.012 0.000 0.897 6 L HN 0.422 nan 8.230 nan 0.000 0.436 7 I N 0.417 120.994 120.570 0.012 0.000 2.087 7 I HA -0.389 3.781 4.170 0.000 0.000 0.240 7 I C 2.446 178.571 176.117 0.013 0.000 1.054 7 I CA 1.880 63.186 61.300 0.011 0.000 1.311 7 I CB -1.412 36.594 38.000 0.010 0.000 1.024 7 I HN 0.307 nan 8.210 nan 0.000 0.402 8 K N 0.614 121.023 120.400 0.015 0.000 2.113 8 K HA -0.159 4.161 4.320 0.000 0.000 0.208 8 K C 2.211 178.823 176.600 0.021 0.000 1.047 8 K CA 1.091 57.389 56.287 0.019 0.000 0.928 8 K CB -0.387 32.129 32.500 0.026 0.000 0.716 8 K HN 0.268 nan 8.250 nan 0.000 0.446 9 L N 0.666 121.904 121.223 0.024 0.000 2.265 9 L HA -0.202 4.138 4.340 0.000 0.000 0.215 9 L C 1.930 178.803 176.870 0.005 0.000 1.117 9 L CA 0.696 55.550 54.840 0.023 0.000 0.782 9 L CB -0.165 41.910 42.059 0.026 0.000 0.914 9 L HN 0.062 nan 8.230 nan 0.000 0.441 10 V N 0.415 120.334 119.914 0.008 0.000 2.220 10 V HA -0.317 3.803 4.120 0.000 0.000 0.242 10 V C 2.257 178.359 176.094 0.013 0.000 1.041 10 V CA 2.154 64.459 62.300 0.009 0.000 0.990 10 V CB -0.740 31.091 31.823 0.012 0.000 0.634 10 V HN 0.504 nan 8.190 nan 0.000 0.452 11 E N 0.856 121.072 120.200 0.026 0.000 2.253 11 E HA -0.197 4.153 4.350 0.000 0.000 0.202 11 E C 1.569 178.222 176.600 0.089 0.000 1.014 11 E CA 1.254 57.700 56.400 0.076 0.000 0.823 11 E CB -0.913 28.820 29.700 0.054 0.000 0.736 11 E HN 0.455 nan 8.360 nan 0.000 0.478 12 S N 1.198 116.866 115.700 -0.054 0.000 3.612 12 S HA 0.041 4.511 4.470 0.000 0.000 0.214 12 S C 1.007 175.539 174.600 -0.113 0.000 1.178 12 S CA -0.095 57.962 58.200 -0.239 0.000 1.121 12 S CB -0.175 62.841 63.200 -0.306 0.000 1.344 12 S HN 0.081 nan 8.310 nan 0.000 0.447 13 R N 0.611 121.183 120.500 0.120 0.000 2.161 13 R HA 0.079 4.419 4.340 0.000 0.000 0.213 13 R C 0.029 176.323 176.300 -0.010 0.000 1.055 13 R CA 0.412 56.521 56.100 0.016 0.000 0.996 13 R CB -0.460 29.800 30.300 -0.068 0.000 0.901 13 R HN 0.459 nan 8.270 nan 0.000 0.456 14 Y N -0.288 119.867 120.300 -0.242 0.000 3.127 14 Y HA 0.177 4.727 4.550 0.000 0.000 0.387 14 Y C 0.399 176.135 175.900 -0.274 0.000 1.029 14 Y CA -0.883 57.091 58.100 -0.210 0.000 1.905 14 Y CB -0.923 37.407 38.460 -0.215 0.000 2.007 14 Y HN -0.316 nan 8.280 nan 0.000 0.435 15 V N 1.270 121.162 119.914 -0.036 0.000 2.555 15 V HA 0.535 4.655 4.120 0.000 0.000 0.302 15 V C 0.208 176.412 176.094 0.183 0.000 1.038 15 V CA -0.921 61.403 62.300 0.039 0.000 0.887 15 V CB 1.599 33.399 31.823 -0.038 0.000 0.991 15 V HN 0.232 nan 8.190 nan 0.000 0.434 16 R N 2.524 123.238 120.500 0.356 0.000 0.889 16 R HA 0.503 4.843 4.340 0.000 0.000 0.066 16 R C 0.923 177.282 176.300 0.097 0.000 0.815 16 R CA 0.785 56.981 56.100 0.161 0.000 2.116 16 R CB -0.545 29.794 30.300 0.066 0.000 0.734 16 R HN 0.919 nan 8.270 nan 0.000 0.766 17 T N -0.605 113.977 114.554 0.047 0.000 5.256 17 T HA -0.081 4.269 4.350 0.000 0.000 0.266 17 T C -0.183 174.530 174.700 0.022 0.000 2.221 17 T CA 0.793 62.915 62.100 0.037 0.000 3.806 17 T CB -1.149 67.746 68.868 0.044 0.000 0.122 17 T HN 0.645 nan 8.240 nan 0.000 0.288 18 D N 1.505 121.915 120.400 0.017 0.000 2.340 18 D HA 0.220 4.860 4.640 0.000 0.000 0.220 18 D C 0.423 176.730 176.300 0.012 0.000 1.039 18 D CA -0.010 53.998 54.000 0.014 0.000 0.866 18 D CB -0.171 40.637 40.800 0.013 0.000 0.913 18 D HN 0.483 nan 8.370 nan 0.000 0.523 19 L N 1.118 122.348 121.223 0.011 0.000 2.272 19 L HA 0.459 4.799 4.340 0.000 0.000 0.289 19 L C -2.084 174.822 176.870 0.060 0.000 1.032 19 L CA -1.896 52.957 54.840 0.022 0.000 0.810 19 L CB 0.500 42.567 42.059 0.012 0.000 1.205 19 L HN -0.327 nan 8.230 nan 0.000 0.422 20 P HA -0.036 nan 4.420 nan 0.000 0.271 20 P C -0.647 176.787 177.300 0.223 0.000 1.212 20 P CA -0.209 62.948 63.100 0.095 0.000 0.788 20 P CB 0.469 32.198 31.700 0.048 0.000 0.865 21 E N 0.636 120.951 120.200 0.192 0.000 2.191 21 E HA 0.551 4.901 4.350 0.000 0.000 0.278 21 E C -1.116 175.673 176.600 0.315 0.000 0.972 21 E CA -0.658 55.852 56.400 0.183 0.000 0.804 21 E CB 0.405 30.124 29.700 0.032 0.000 1.110 21 E HN 0.366 nan 8.360 nan 0.000 0.394 22 F N 0.881 120.794 119.950 -0.062 0.000 2.629 22 F HA 0.734 5.261 4.527 0.000 0.000 0.316 22 F C -0.600 175.178 175.800 -0.038 0.000 1.081 22 F CA -1.365 56.610 58.000 -0.041 0.000 0.954 22 F CB 1.533 40.512 39.000 -0.035 0.000 1.337 22 F HN 0.221 nan 8.300 nan 0.000 0.474 23 R N -0.287 120.274 120.500 0.101 0.000 2.740 23 R HA 0.342 4.682 4.340 0.000 0.000 0.273 23 R C -2.710 173.636 176.300 0.077 0.000 0.998 23 R CA -2.033 54.070 56.100 0.003 0.000 0.900 23 R CB 1.479 31.777 30.300 -0.004 0.000 1.223 23 R HN 0.281 nan 8.270 nan 0.000 0.466 24 P HA -0.286 nan 4.420 nan 0.000 0.188 24 P C 0.138 177.479 177.300 0.068 0.000 1.215 24 P CA 1.549 64.685 63.100 0.060 0.000 0.871 24 P CB -0.236 31.483 31.700 0.032 0.000 1.404 25 G N -0.996 107.857 108.800 0.088 0.000 3.329 25 G HA2 0.117 4.077 3.960 0.000 0.000 0.180 25 G HA3 0.117 4.077 3.960 0.000 0.000 0.180 25 G C -0.521 174.415 174.900 0.060 0.000 1.640 25 G CA -0.045 45.095 45.100 0.066 0.000 1.018 25 G HN 0.022 nan 8.290 nan 0.000 0.581 26 D N -0.137 120.292 120.400 0.047 0.000 2.485 26 D HA 0.423 5.063 4.640 0.000 0.000 0.256 26 D C 0.810 177.115 176.300 0.009 0.000 1.141 26 D CA -0.284 53.728 54.000 0.019 0.000 0.942 26 D CB 0.614 41.413 40.800 -0.003 0.000 1.003 26 D HN 0.152 nan 8.370 nan 0.000 0.507 27 T N 1.015 115.580 114.554 0.019 0.000 4.604 27 T HA 0.421 4.771 4.350 0.000 0.000 0.390 27 T C -0.203 174.457 174.700 -0.067 0.000 1.141 27 T CA 0.134 62.202 62.100 -0.055 0.000 0.919 27 T CB 0.206 69.035 68.868 -0.065 0.000 1.732 27 T HN 0.239 nan 8.240 nan 0.000 0.490 28 V N 1.027 120.901 119.914 -0.067 0.000 2.745 28 V HA 0.347 4.467 4.120 0.000 0.000 0.400 28 V C -0.869 175.204 176.094 -0.034 0.000 0.923 28 V CA -0.672 61.596 62.300 -0.054 0.000 1.874 28 V CB 0.291 32.068 31.823 -0.078 0.000 2.381 28 V HN 1.160 nan 8.190 nan 0.000 0.483 29 R N 2.423 122.940 120.500 0.028 0.000 4.162 29 R HA 0.540 4.880 4.340 0.000 0.000 0.260 29 R C -0.201 176.097 176.300 -0.003 0.000 0.964 29 R CA 0.238 56.344 56.100 0.010 0.000 1.072 29 R CB 0.829 31.107 30.300 -0.038 0.000 1.259 29 R HN 2.102 nan 8.270 nan 0.000 0.593 30 V N 1.023 120.919 119.914 -0.029 0.000 3.231 30 V HA 0.080 4.200 4.120 0.000 0.000 0.219 30 V C 0.452 176.426 176.094 -0.200 0.000 1.867 30 V CA 1.640 63.891 62.300 -0.083 0.000 1.608 30 V CB -0.225 31.562 31.823 -0.059 0.000 1.129 30 V HN 1.498 nan 8.190 nan 0.000 0.513 31 S N 0.064 115.630 115.700 -0.224 0.000 4.226 31 S HA 0.573 5.043 4.470 0.000 0.000 0.206 31 S C 0.238 174.764 174.600 -0.124 0.000 1.207 31 S CA 0.261 58.262 58.200 -0.331 0.000 1.174 31 S CB 0.395 63.000 63.200 -0.991 0.000 1.984 31 S HN 1.843 nan 8.310 nan 0.000 0.668 32 Y N -0.757 119.497 120.300 -0.076 0.000 2.709 32 Y HA 0.770 5.320 4.550 0.000 0.000 0.108 32 Y C -1.100 174.782 175.900 -0.030 0.000 0.934 32 Y CA -0.563 57.512 58.100 -0.041 0.000 1.857 32 Y CB -0.529 37.912 38.460 -0.031 0.000 1.187 32 Y HN 0.551 nan 8.280 nan 0.000 0.218 33 K N 0.179 120.665 120.400 0.142 0.000 6.128 33 K HA -0.033 4.287 4.320 0.000 0.000 0.646 33 K C -0.925 175.734 176.600 0.098 0.000 2.516 33 K CA 0.707 57.041 56.287 0.079 0.000 1.948 33 K CB -1.336 31.118 32.500 -0.077 0.000 2.706 33 K HN 0.529 nan 8.250 nan 0.000 0.158 34 V N 2.682 122.647 119.914 0.086 0.000 2.854 34 V HA 0.044 4.164 4.120 0.000 0.000 0.366 34 V C 1.236 177.349 176.094 0.033 0.000 1.322 34 V CA 0.209 62.544 62.300 0.058 0.000 1.243 34 V CB -0.085 31.775 31.823 0.061 0.000 1.337 34 V HN 0.697 nan 8.190 nan 0.000 0.585 35 K N 0.733 121.145 120.400 0.020 0.000 3.013 35 K HA 0.265 4.585 4.320 0.000 0.000 0.321 35 K C 1.070 177.675 176.600 0.009 0.000 1.004 35 K CA 0.191 56.483 56.287 0.010 0.000 1.441 35 K CB 0.219 32.719 32.500 0.000 0.000 1.653 35 K HN -0.001 nan 8.250 nan 0.000 0.661 36 E N -0.178 120.024 120.200 0.004 0.000 3.153 36 E HA -0.359 3.991 4.350 0.000 0.000 0.270 36 E C 0.768 177.371 176.600 0.006 0.000 1.018 36 E CA 1.228 57.630 56.400 0.004 0.000 0.781 36 E CB -1.293 28.410 29.700 0.003 0.000 1.394 36 E HN 0.925 nan 8.360 nan 0.000 0.464 37 G N -0.148 108.657 108.800 0.008 0.000 2.299 37 G HA2 -0.351 3.609 3.960 0.000 0.000 0.237 37 G HA3 -0.351 3.609 3.960 0.000 0.000 0.237 37 G C -0.081 174.825 174.900 0.010 0.000 1.027 37 G CA 0.323 45.428 45.100 0.008 0.000 0.619 37 G HN 0.563 nan 8.290 nan 0.000 0.513 38 N N 0.319 119.025 118.700 0.011 0.000 2.443 38 N HA 0.501 5.241 4.740 0.000 0.000 0.269 38 N C 1.110 176.631 175.510 0.018 0.000 0.985 38 N CA -0.409 52.649 53.050 0.013 0.000 0.921 38 N CB 1.793 40.286 38.487 0.010 0.000 1.195 38 N HN 0.376 nan 8.380 nan 0.000 0.492 39 R N 0.769 121.283 120.500 0.023 0.000 2.446 39 R HA -0.189 4.151 4.340 0.000 0.000 0.206 39 R C 0.475 176.796 176.300 0.034 0.000 1.011 39 R CA 2.337 58.458 56.100 0.034 0.000 0.780 39 R CB -1.582 28.740 30.300 0.036 0.000 0.782 39 R HN 0.862 nan 8.270 nan 0.000 0.428 40 T N 0.629 115.202 114.554 0.032 0.000 2.460 40 T HA -0.180 4.170 4.350 0.000 0.000 0.318 40 T C 0.252 174.963 174.700 0.017 0.000 1.178 40 T CA 0.556 62.672 62.100 0.027 0.000 3.928 40 T CB -0.360 68.519 68.868 0.018 0.000 0.558 40 T HN 0.282 nan 8.240 nan 0.000 0.199 41 R N 2.788 123.297 120.500 0.016 0.000 2.687 41 R HA 0.275 4.615 4.340 0.000 0.000 0.264 41 R C -0.548 175.731 176.300 -0.035 0.000 1.715 41 R CA -1.139 54.955 56.100 -0.009 0.000 1.633 41 R CB 0.022 30.313 30.300 -0.015 0.000 1.353 41 R HN 0.636 nan 8.270 nan 0.000 0.653 42 I N 2.208 122.762 120.570 -0.025 0.000 2.907 42 I HA -0.090 4.080 4.170 0.000 0.000 0.285 42 I C 0.941 177.019 176.117 -0.064 0.000 1.189 42 I CA 0.947 62.222 61.300 -0.043 0.000 1.376 42 I CB -0.036 37.951 38.000 -0.021 0.000 1.420 42 I HN 0.225 nan 8.210 nan 0.000 0.544 43 Q N 5.611 125.340 119.800 -0.119 0.000 2.425 43 Q HA 0.327 4.667 4.340 0.000 0.000 0.254 43 Q C -0.979 174.977 176.000 -0.074 0.000 1.032 43 Q CA -0.796 54.947 55.803 -0.099 0.000 0.798 43 Q CB 0.719 29.370 28.738 -0.145 0.000 1.210 43 Q HN 0.609 nan 8.270 nan 0.000 0.491 44 D N 2.372 122.766 120.400 -0.010 0.000 2.378 44 D HA 0.175 4.815 4.640 0.000 0.000 0.238 44 D C -1.126 175.266 176.300 0.153 0.000 1.180 44 D CA 0.610 54.630 54.000 0.034 0.000 0.895 44 D CB 0.503 41.317 40.800 0.024 0.000 1.192 44 D HN 0.367 nan 8.370 nan 0.000 0.438 45 F N 0.729 120.659 119.950 -0.033 0.000 2.585 45 F HA 0.306 4.833 4.527 0.000 0.000 0.319 45 F C -0.845 174.977 175.800 0.036 0.000 1.165 45 F CA -0.984 57.027 58.000 0.018 0.000 0.949 45 F CB 1.593 40.639 39.000 0.076 0.000 1.218 45 F HN 0.203 nan 8.300 nan 0.000 0.453 46 E N 3.145 123.140 120.200 -0.342 0.000 2.191 46 E HA 0.774 5.125 4.350 0.000 0.000 0.278 46 E C -0.466 175.801 176.600 -0.554 0.000 0.972 46 E CA -0.540 55.660 56.400 -0.333 0.000 0.804 46 E CB 1.740 31.337 29.700 -0.172 0.000 1.110 46 E HN 0.992 nan 8.360 nan 0.000 0.394 47 G N 2.327 110.912 108.800 -0.358 0.000 2.361 47 G HA2 0.249 4.209 3.960 0.000 0.000 0.299 47 G HA3 0.249 4.209 3.960 0.000 0.000 0.299 47 G C -1.494 173.317 174.900 -0.148 0.000 1.544 47 G CA -0.975 43.941 45.100 -0.307 0.000 0.860 47 G HN 0.461 nan 8.290 nan 0.000 0.610 48 I N 0.617 121.126 120.570 -0.102 0.000 2.474 48 I HA 0.380 4.550 4.170 0.000 0.000 0.287 48 I C 0.933 177.047 176.117 -0.005 0.000 1.048 48 I CA -0.449 60.826 61.300 -0.042 0.000 1.383 48 I CB 1.707 39.676 38.000 -0.052 0.000 1.412 48 I HN 0.355 nan 8.210 nan 0.000 0.531 49 V N 7.534 127.490 119.914 0.071 0.000 2.686 49 V HA 0.170 4.290 4.120 0.000 0.000 0.295 49 V C 0.477 176.599 176.094 0.046 0.000 1.055 49 V CA 0.412 62.792 62.300 0.134 0.000 1.050 49 V CB 1.197 33.220 31.823 0.333 0.000 0.984 49 V HN 0.670 nan 8.190 nan 0.000 0.482 50 I N 5.522 126.086 120.570 -0.011 0.000 4.338 50 I HA 0.423 4.593 4.170 0.000 0.000 0.329 50 I C 0.460 176.426 176.117 -0.252 0.000 1.378 50 I CA 0.373 61.594 61.300 -0.131 0.000 1.170 50 I CB 0.213 38.113 38.000 -0.168 0.000 1.206 50 I HN 0.658 nan 8.210 nan 0.000 0.432 51 R N 1.735 122.167 120.500 -0.114 0.000 2.603 51 R HA 0.388 4.728 4.340 0.000 0.000 0.280 51 R C -2.203 174.132 176.300 0.058 0.000 1.185 51 R CA -0.311 55.719 56.100 -0.118 0.000 1.039 51 R CB 0.893 31.064 30.300 -0.215 0.000 1.247 51 R HN 0.020 nan 8.270 nan 0.000 0.413 52 I N 4.997 125.587 120.570 0.034 0.000 2.389 52 I HA 0.408 4.578 4.170 0.000 0.000 0.288 52 I C -0.060 176.067 176.117 0.018 0.000 0.999 52 I CA -0.861 60.467 61.300 0.046 0.000 1.129 52 I CB 1.842 39.790 38.000 -0.086 0.000 1.288 52 I HN 0.487 nan 8.210 nan 0.000 0.444 53 R N 7.430 127.961 120.500 0.052 0.000 2.337 53 R HA 0.499 4.839 4.340 0.000 0.000 0.319 53 R C -0.103 176.208 176.300 0.018 0.000 0.954 53 R CA -0.623 55.498 56.100 0.035 0.000 0.840 53 R CB 1.119 31.452 30.300 0.056 0.000 1.164 53 R HN 0.620 nan 8.270 nan 0.000 0.472 54 R N 2.658 123.155 120.500 -0.005 0.000 2.244 54 R HA 0.091 4.431 4.340 0.000 0.000 0.111 54 R C 0.025 176.316 176.300 -0.014 0.000 0.601 54 R CA -0.087 56.007 56.100 -0.011 0.000 1.800 54 R CB -0.388 29.902 30.300 -0.017 0.000 0.620 54 R HN 0.937 nan 8.270 nan 0.000 0.671 55 N N -1.256 117.438 118.700 -0.011 0.000 4.361 55 N HA -0.128 4.612 4.740 0.000 0.000 0.270 55 N C 0.403 175.912 175.510 -0.002 0.000 1.073 55 N CA 0.525 53.564 53.050 -0.019 0.000 0.701 55 N CB -1.090 37.367 38.487 -0.051 0.000 1.464 55 N HN 0.890 nan 8.380 nan 0.000 0.634 56 G N 1.135 109.953 108.800 0.030 0.000 2.793 56 G HA2 -0.430 3.530 3.960 0.000 0.000 0.334 56 G HA3 -0.430 3.530 3.960 0.000 0.000 0.334 56 G C 0.462 175.441 174.900 0.132 0.000 1.186 56 G CA 0.809 45.956 45.100 0.077 0.000 0.960 56 G HN 0.702 nan 8.290 nan 0.000 0.562 57 F N 3.444 123.387 119.950 -0.012 0.000 2.023 57 F HA 0.323 4.850 4.527 0.000 0.000 0.234 57 F C 1.422 177.187 175.800 -0.059 0.000 0.954 57 F CA 0.682 58.632 58.000 -0.084 0.000 1.180 57 F CB -0.204 38.715 39.000 -0.135 0.000 1.932 57 F HN 0.888 nan 8.300 nan 0.000 0.556 58 N N 1.042 118.591 118.700 -1.918 0.000 2.974 58 N HA -0.220 4.520 4.740 0.000 0.000 0.298 58 N C -0.704 174.570 175.510 -0.393 0.000 1.048 58 N CA 0.965 53.258 53.050 -1.261 0.000 0.849 58 N CB -2.039 35.681 38.487 -1.279 0.000 0.952 58 N HN 0.825 nan 8.380 nan 0.000 0.615 59 T N -2.609 111.884 114.554 -0.102 0.000 2.922 59 T HA 0.852 5.202 4.350 0.000 0.000 0.281 59 T C 0.334 175.120 174.700 0.143 0.000 1.005 59 T CA -0.079 62.038 62.100 0.029 0.000 0.982 59 T CB 2.171 71.080 68.868 0.068 0.000 1.158 59 T HN 0.723 nan 8.240 nan 0.000 0.566 60 T N -1.579 113.097 114.554 0.203 0.000 2.681 60 T HA 0.777 5.127 4.350 0.000 0.000 0.296 60 T C -1.256 173.772 174.700 0.547 0.000 1.157 60 T CA -1.001 61.307 62.100 0.347 0.000 1.025 60 T CB 1.352 70.311 68.868 0.152 0.000 1.441 60 T HN 1.674 nan 8.240 nan 0.000 0.504 61 F N -1.649 118.339 119.950 0.063 0.000 2.625 61 F HA 0.482 5.009 4.527 0.000 0.000 0.311 61 F C -0.734 175.061 175.800 -0.009 0.000 0.999 61 F CA -0.900 57.132 58.000 0.054 0.000 1.056 61 F CB 0.120 39.205 39.000 0.141 0.000 1.311 61 F HN 0.869 nan 8.300 nan 0.000 0.548 62 T N 1.585 116.035 114.554 -0.172 0.000 2.806 62 T HA 0.728 5.078 4.350 0.000 0.000 0.290 62 T C -0.671 173.925 174.700 -0.174 0.000 0.966 62 T CA -0.565 61.369 62.100 -0.277 0.000 1.060 62 T CB 1.427 70.229 68.868 -0.109 0.000 0.927 62 T HN 0.739 nan 8.240 nan 0.000 0.485 63 V N 4.372 124.151 119.914 -0.224 0.000 2.459 63 V HA 0.556 4.676 4.120 0.000 0.000 0.295 63 V C 0.358 176.444 176.094 -0.013 0.000 1.029 63 V CA -1.084 61.184 62.300 -0.054 0.000 0.874 63 V CB 1.376 33.221 31.823 0.037 0.000 0.985 63 V HN 0.977 nan 8.190 nan 0.000 0.438 64 R N 3.313 123.779 120.500 -0.057 0.000 2.294 64 R HA 0.642 4.982 4.340 0.000 0.000 0.319 64 R C -0.761 175.471 176.300 -0.113 0.000 0.984 64 R CA -0.654 55.419 56.100 -0.045 0.000 0.861 64 R CB 0.973 31.250 30.300 -0.038 0.000 1.104 64 R HN 0.651 nan 8.270 nan 0.000 0.451 65 K N 3.281 123.641 120.400 -0.067 0.000 2.471 65 K HA 0.260 4.580 4.320 0.000 0.000 0.252 65 K C -1.545 175.057 176.600 0.004 0.000 0.938 65 K CA -0.674 55.553 56.287 -0.100 0.000 0.796 65 K CB 1.990 34.350 32.500 -0.233 0.000 1.161 65 K HN 0.320 nan 8.250 nan 0.000 0.425 66 V N 3.356 123.265 119.914 -0.009 0.000 2.370 66 V HA 0.200 4.320 4.120 0.000 0.000 0.257 66 V C 0.062 176.195 176.094 0.064 0.000 1.064 66 V CA -0.456 61.859 62.300 0.024 0.000 0.975 66 V CB 0.612 32.436 31.823 0.002 0.000 1.067 66 V HN 0.762 nan 8.190 nan 0.000 0.485 67 S N 5.286 121.059 115.700 0.121 0.000 2.543 67 S HA 0.535 5.005 4.470 0.000 0.000 0.299 67 S C 0.077 174.896 174.600 0.365 0.000 1.125 67 S CA -0.214 58.123 58.200 0.228 0.000 1.098 67 S CB -0.670 62.654 63.200 0.206 0.000 1.063 67 S HN 0.755 nan 8.310 nan 0.000 0.493 68 Y N 1.792 122.098 120.300 0.010 0.000 2.850 68 Y HA -0.379 4.171 4.550 0.000 0.000 0.469 68 Y C 1.663 177.565 175.900 0.003 0.000 1.178 68 Y CA 1.202 59.305 58.100 0.006 0.000 2.613 68 Y CB -1.484 36.982 38.460 0.010 0.000 1.194 68 Y HN 0.594 nan 8.280 nan 0.000 0.622 69 G N 0.075 109.003 108.800 0.214 0.000 3.453 69 G HA2 0.485 4.445 3.960 0.000 0.000 0.263 69 G HA3 0.485 4.445 3.960 0.000 0.000 0.263 69 G C -0.802 174.141 174.900 0.071 0.000 1.060 69 G CA 0.701 45.864 45.100 0.105 0.000 0.793 69 G HN 0.285 nan 8.290 nan 0.000 0.532 70 V N -0.388 119.574 119.914 0.079 0.000 2.960 70 V HA 0.831 4.951 4.120 0.000 0.000 0.315 70 V C 0.466 176.592 176.094 0.053 0.000 1.087 70 V CA -0.897 61.434 62.300 0.052 0.000 0.982 70 V CB 1.719 33.564 31.823 0.037 0.000 1.039 70 V HN 0.115 nan 8.190 nan 0.000 0.437 71 G N 0.900 109.723 108.800 0.038 0.000 2.322 71 G HA2 0.591 4.551 3.960 0.000 0.000 0.309 71 G HA3 0.591 4.551 3.960 0.000 0.000 0.309 71 G C -0.922 174.006 174.900 0.047 0.000 1.121 71 G CA -0.308 44.813 45.100 0.035 0.000 0.886 71 G HN 0.569 nan 8.290 nan 0.000 0.447 72 V N 2.165 122.119 119.914 0.067 0.000 2.769 72 V HA 0.582 4.702 4.120 0.000 0.000 0.312 72 V C -0.223 175.937 176.094 0.109 0.000 1.061 72 V CA -0.827 61.536 62.300 0.104 0.000 0.931 72 V CB 2.098 34.037 31.823 0.194 0.000 1.010 72 V HN 0.830 nan 8.190 nan 0.000 0.433 73 E N 1.981 122.236 120.200 0.091 0.000 2.317 73 E HA 0.709 5.059 4.350 0.000 0.000 0.270 73 E C -1.000 175.603 176.600 0.004 0.000 0.885 73 E CA -0.819 55.612 56.400 0.053 0.000 0.760 73 E CB 3.108 32.824 29.700 0.025 0.000 1.227 73 E HN 0.538 nan 8.360 nan 0.000 0.434 74 R N 1.794 122.240 120.500 -0.090 0.000 2.817 74 R HA 0.654 4.994 4.340 0.000 0.000 0.268 74 R C -1.333 174.630 176.300 -0.562 0.000 1.027 74 R CA -0.784 55.129 56.100 -0.311 0.000 0.928 74 R CB 1.567 31.625 30.300 -0.404 0.000 1.228 74 R HN 0.438 nan 8.270 nan 0.000 0.469 75 I N 2.160 122.336 120.570 -0.656 0.000 2.534 75 I HA 0.334 4.504 4.170 0.000 0.000 0.286 75 I C -1.219 174.622 176.117 -0.460 0.000 1.094 75 I CA -0.263 60.686 61.300 -0.586 0.000 1.055 75 I CB 1.542 39.406 38.000 -0.226 0.000 1.225 75 I HN 0.398 nan 8.210 nan 0.000 0.435 76 F N 6.608 126.399 119.950 -0.264 0.000 2.523 76 F HA 0.524 5.051 4.527 0.000 0.000 0.329 76 F C -1.586 174.350 175.800 0.226 0.000 1.061 76 F CA -1.838 56.152 58.000 -0.016 0.000 0.967 76 F CB 1.427 40.439 39.000 0.021 0.000 1.218 76 F HN 0.271 nan 8.300 nan 0.000 0.480 77 P HA 0.080 nan 4.420 nan 0.000 0.257 77 P C 0.623 178.252 177.300 0.548 0.000 1.241 77 P CA 0.462 63.809 63.100 0.412 0.000 0.816 77 P CB 1.096 32.962 31.700 0.276 0.000 1.150 78 L N -2.106 119.466 121.223 0.583 0.000 4.613 78 L HA -0.187 4.153 4.340 0.000 0.000 0.409 78 L C -1.287 175.515 176.870 -0.113 0.000 1.100 78 L CA 0.770 55.777 54.840 0.277 0.000 1.029 78 L CB -2.023 40.084 42.059 0.079 0.000 2.137 78 L HN 0.185 nan 8.230 nan 0.000 0.713 79 H N -1.774 117.452 119.070 0.260 0.000 3.016 79 H HA 0.744 5.300 4.556 0.000 0.000 0.362 79 H C 0.321 175.742 175.328 0.155 0.000 1.233 79 H CA 0.163 56.340 56.048 0.215 0.000 1.124 79 H CB 1.698 31.639 29.762 0.298 0.000 1.850 79 H HN 0.229 nan 8.280 nan 0.000 0.549 80 S N 0.439 116.278 115.700 0.232 0.000 3.238 80 S HA -0.173 4.297 4.470 0.000 0.000 0.635 80 S C -2.437 172.201 174.600 0.062 0.000 2.771 80 S CA 0.071 58.347 58.200 0.126 0.000 2.973 80 S CB -0.986 62.286 63.200 0.120 0.000 0.332 80 S HN 0.801 nan 8.310 nan 0.000 1.788 81 P HA -0.060 nan 4.420 nan 0.000 0.110 81 P C -0.136 177.240 177.300 0.127 0.000 0.739 81 P CA 1.367 64.449 63.100 -0.029 0.000 1.065 81 P CB -0.580 30.850 31.700 -0.449 0.000 1.586 82 L N 1.355 122.653 121.223 0.125 0.000 4.931 82 L HA 0.034 4.374 4.340 0.000 0.000 0.503 82 L C 1.767 178.660 176.870 0.038 0.000 0.912 82 L CA -0.105 54.783 54.840 0.080 0.000 1.950 82 L CB -0.559 41.536 42.059 0.060 0.000 1.595 82 L HN 0.161 nan 8.230 nan 0.000 0.561 83 I N -0.730 119.867 120.570 0.044 0.000 4.721 83 I HA -0.453 3.717 4.170 0.000 0.000 0.070 83 I C 1.072 177.195 176.117 0.010 0.000 0.647 83 I CA 2.206 63.520 61.300 0.024 0.000 0.510 83 I CB -1.073 36.938 38.000 0.018 0.000 0.472 83 I HN 0.482 nan 8.210 nan 0.000 0.184 84 Q N 1.686 121.485 119.800 -0.002 0.000 2.169 84 Q HA 0.594 4.934 4.340 0.000 0.000 0.234 84 Q C -0.049 175.936 176.000 -0.024 0.000 0.980 84 Q CA -0.789 55.007 55.803 -0.011 0.000 0.941 84 Q CB 1.526 30.256 28.738 -0.013 0.000 1.199 84 Q HN 0.533 nan 8.270 nan 0.000 0.496 85 K N 0.006 120.385 120.400 -0.035 0.000 2.614 85 K HA 0.269 4.589 4.320 0.000 0.000 0.198 85 K C -0.351 176.196 176.600 -0.089 0.000 1.338 85 K CA -0.208 56.041 56.287 -0.063 0.000 1.066 85 K CB 0.894 33.352 32.500 -0.070 0.000 1.119 85 K HN 0.769 nan 8.250 nan 0.000 0.609 86 I N 4.599 125.132 120.570 -0.060 0.000 2.943 86 I HA -0.155 4.015 4.170 0.000 0.000 0.296 86 I C 0.353 176.424 176.117 -0.077 0.000 1.220 86 I CA 0.687 61.950 61.300 -0.061 0.000 1.409 86 I CB 0.101 38.080 38.000 -0.036 0.000 1.374 86 I HN 0.294 nan 8.210 nan 0.000 0.545 87 D N 7.716 128.054 120.400 -0.104 0.000 2.113 87 D HA 0.052 4.692 4.640 0.000 0.000 0.255 87 D C 0.658 176.921 176.300 -0.061 0.000 1.225 87 D CA 0.136 54.072 54.000 -0.106 0.000 0.972 87 D CB 0.659 41.389 40.800 -0.117 0.000 1.208 87 D HN 0.289 nan 8.370 nan 0.000 0.526 88 I N -1.642 118.899 120.570 -0.049 0.000 4.722 88 I HA 0.149 4.319 4.170 0.000 0.000 0.171 88 I C 0.083 176.187 176.117 -0.022 0.000 0.586 88 I CA -0.556 60.723 61.300 -0.035 0.000 2.780 88 I CB -0.344 37.632 38.000 -0.040 0.000 1.397 88 I HN 0.148 nan 8.210 nan 0.000 0.505 89 V N 2.675 122.578 119.914 -0.018 0.000 2.372 89 V HA 0.197 4.317 4.120 0.000 0.000 0.261 89 V C 0.231 176.325 176.094 0.001 0.000 1.055 89 V CA -0.492 61.803 62.300 -0.008 0.000 0.930 89 V CB -0.017 31.800 31.823 -0.009 0.000 1.031 89 V HN 0.463 nan 8.190 nan 0.000 0.479 90 Q N 4.639 124.445 119.800 0.010 0.000 2.263 90 Q HA 0.275 4.615 4.340 0.000 0.000 0.289 90 Q C 0.062 176.076 176.000 0.022 0.000 1.061 90 Q CA 0.772 56.590 55.803 0.026 0.000 0.927 90 Q CB 0.637 29.396 28.738 0.034 0.000 1.154 90 Q HN 0.687 nan 8.270 nan 0.000 0.378 91 R N 0.093 120.609 120.500 0.027 0.000 3.006 91 R HA 0.467 4.807 4.340 0.000 0.000 0.261 91 R C 0.707 177.024 176.300 0.028 0.000 1.113 91 R CA -0.421 55.692 56.100 0.022 0.000 0.973 91 R CB 0.174 30.482 30.300 0.012 0.000 1.341 91 R HN 0.706 nan 8.270 nan 0.000 0.437 92 G N 0.700 109.515 108.800 0.025 0.000 2.494 92 G HA2 -0.465 3.495 3.960 0.000 0.000 0.252 92 G HA3 -0.465 3.495 3.960 0.000 0.000 0.252 92 G C 0.787 175.710 174.900 0.038 0.000 1.025 92 G CA 2.198 47.317 45.100 0.033 0.000 0.638 92 G HN 0.812 nan 8.290 nan 0.000 0.544 93 R N -1.473 119.047 120.500 0.034 0.000 1.656 93 R HA -0.144 4.196 4.340 0.000 0.000 0.093 93 R C 1.034 177.357 176.300 0.039 0.000 0.929 93 R CA 2.781 58.900 56.100 0.031 0.000 1.941 93 R CB -1.947 28.369 30.300 0.027 0.000 0.482 93 R HN 2.563 nan 8.270 nan 0.000 0.706 94 A N 0.888 123.741 122.820 0.054 0.000 1.524 94 A HA -0.178 4.142 4.320 0.000 0.000 0.196 94 A C 0.753 178.373 177.584 0.059 0.000 1.263 94 A CA 0.922 53.006 52.037 0.078 0.000 0.624 94 A CB -0.475 18.570 19.000 0.074 0.000 1.151 94 A HN 0.542 nan 8.150 nan 0.000 0.179 95 R N 0.998 121.530 120.500 0.055 0.000 2.148 95 R HA -0.110 4.230 4.340 0.000 0.000 0.227 95 R C 1.323 177.624 176.300 0.002 0.000 1.103 95 R CA 1.995 58.105 56.100 0.016 0.000 0.983 95 R CB -0.222 30.074 30.300 -0.007 0.000 0.874 95 R HN 0.952 nan 8.270 nan 0.000 0.451 96 R N -1.997 118.510 120.500 0.012 0.000 3.006 96 R HA 0.683 5.023 4.340 0.000 0.000 0.235 96 R C 0.748 177.060 176.300 0.019 0.000 1.362 96 R CA -0.211 55.890 56.100 0.002 0.000 1.067 96 R CB 0.526 30.808 30.300 -0.030 0.000 1.396 96 R HN -0.195 nan 8.270 nan 0.000 0.504 97 A N 1.195 124.022 122.820 0.011 0.000 1.861 97 A HA 0.045 4.365 4.320 0.000 0.000 0.214 97 A C 0.104 177.676 177.584 -0.019 0.000 1.322 97 A CA 0.940 52.978 52.037 0.002 0.000 0.601 97 A CB -0.530 18.474 19.000 0.008 0.000 0.966 97 A HN 0.509 nan 8.150 nan 0.000 0.471 98 K N 1.104 121.489 120.400 -0.026 0.000 2.250 98 K HA 0.408 4.728 4.320 0.000 0.000 0.280 98 K C -0.988 175.545 176.600 -0.112 0.000 1.098 98 K CA -0.010 56.165 56.287 -0.187 0.000 0.916 98 K CB 0.738 33.185 32.500 -0.088 0.000 1.209 98 K HN 0.371 nan 8.250 nan 0.000 0.461 99 L N 0.948 122.120 121.223 -0.084 0.000 3.029 99 L HA 0.324 4.664 4.340 0.000 0.000 0.231 99 L C -0.146 176.915 176.870 0.318 0.000 1.327 99 L CA -0.337 54.684 54.840 0.301 0.000 1.166 99 L CB -1.154 41.213 42.059 0.513 0.000 1.532 99 L HN 0.393 nan 8.230 nan 0.000 0.473 100 Y N -0.353 120.082 120.300 0.224 0.000 2.465 100 Y HA -0.220 4.330 4.550 0.000 0.000 0.289 100 Y C 2.208 178.160 175.900 0.086 0.000 1.150 100 Y CA 1.033 59.195 58.100 0.103 0.000 1.293 100 Y CB -1.276 37.230 38.460 0.077 0.000 0.977 100 Y HN 0.509 nan 8.280 nan 0.000 0.556 101 F N 1.467 121.528 119.950 0.184 0.000 2.063 101 F HA -0.375 4.152 4.527 0.000 0.000 0.297 101 F C 2.197 178.040 175.800 0.072 0.000 1.099 101 F CA 1.099 59.161 58.000 0.104 0.000 1.220 101 F CB -1.783 37.261 39.000 0.073 0.000 0.972 101 F HN 0.171 nan 8.300 nan 0.000 0.487 102 I N -0.267 119.710 120.570 -0.989 0.000 2.358 102 I HA -0.381 3.789 4.170 0.000 0.000 0.257 102 I C 2.399 178.379 176.117 -0.229 0.000 1.123 102 I CA 1.733 62.638 61.300 -0.659 0.000 1.393 102 I CB -0.779 36.843 38.000 -0.630 0.000 1.073 102 I HN 0.272 nan 8.210 nan 0.000 0.437 103 R N 1.536 121.968 120.500 -0.113 0.000 2.154 103 R HA -0.223 4.117 4.340 0.000 0.000 0.236 103 R C 2.162 178.452 176.300 -0.017 0.000 1.121 103 R CA 2.416 58.499 56.100 -0.028 0.000 0.915 103 R CB -0.976 29.344 30.300 0.033 0.000 0.856 103 R HN 0.563 nan 8.270 nan 0.000 0.431 104 N N 0.453 119.161 118.700 0.013 0.000 2.258 104 N HA -0.136 4.604 4.740 0.000 0.000 0.187 104 N C 0.512 176.028 175.510 0.011 0.000 1.012 104 N CA 1.103 54.166 53.050 0.022 0.000 0.870 104 N CB 0.065 38.581 38.487 0.047 0.000 0.977 104 N HN 0.245 nan 8.380 nan 0.000 0.434 105 L N 0.712 121.931 121.223 -0.007 0.000 2.502 105 L HA 0.197 4.537 4.340 0.000 0.000 0.249 105 L C -0.500 176.337 176.870 -0.055 0.000 1.446 105 L CA -0.376 54.457 54.840 -0.012 0.000 0.887 105 L CB 1.062 43.135 42.059 0.023 0.000 1.126 105 L HN -0.103 nan 8.230 nan 0.000 0.509 106 S N -0.312 115.353 115.700 -0.058 0.000 2.488 106 S HA 0.709 5.179 4.470 0.000 0.000 0.310 106 S C -0.515 174.058 174.600 -0.046 0.000 1.093 106 S CA -0.348 57.807 58.200 -0.075 0.000 1.129 106 S CB 0.807 63.961 63.200 -0.077 0.000 0.989 106 S HN 0.710 nan 8.310 nan 0.000 0.479 107 D N 2.357 122.732 120.400 -0.041 0.000 4.671 107 D HA 0.099 4.739 4.640 0.000 0.000 0.372 107 D C 0.698 176.986 176.300 -0.021 0.000 1.721 107 D CA -0.959 53.025 54.000 -0.027 0.000 0.994 107 D CB -0.204 40.586 40.800 -0.017 0.000 1.509 107 D HN 0.276 nan 8.370 nan 0.000 0.639 108 R N 0.461 120.954 120.500 -0.012 0.000 2.261 108 R HA -0.114 4.226 4.340 0.000 0.000 0.236 108 R C 1.290 177.589 176.300 -0.001 0.000 1.141 108 R CA 1.944 58.040 56.100 -0.006 0.000 1.001 108 R CB -0.128 30.170 30.300 -0.003 0.000 0.866 108 R HN 0.469 nan 8.270 nan 0.000 0.468 109 E N 0.057 120.256 120.200 -0.001 0.000 2.042 109 E HA -0.078 4.272 4.350 0.000 0.000 0.189 109 E C 1.923 178.527 176.600 0.006 0.000 0.974 109 E CA 1.068 57.475 56.400 0.011 0.000 0.806 109 E CB -0.042 29.669 29.700 0.018 0.000 0.769 109 E HN 0.300 nan 8.360 nan 0.000 0.451 110 I N 1.379 121.934 120.570 -0.024 0.000 2.118 110 I HA -0.364 3.806 4.170 0.000 0.000 0.241 110 I C 2.269 178.375 176.117 -0.018 0.000 1.070 110 I CA 1.391 62.664 61.300 -0.045 0.000 1.327 110 I CB -0.225 37.728 38.000 -0.078 0.000 1.034 110 I HN 0.119 nan 8.210 nan 0.000 0.405 111 R N 0.076 120.567 120.500 -0.016 0.000 2.226 111 R HA -0.213 4.128 4.340 0.000 0.000 0.246 111 R C 2.194 178.497 176.300 0.005 0.000 1.161 111 R CA 1.121 57.216 56.100 -0.008 0.000 0.997 111 R CB -0.356 29.939 30.300 -0.009 0.000 0.870 111 R HN 0.486 nan 8.270 nan 0.000 0.465 112 R N 0.486 120.994 120.500 0.014 0.000 2.033 112 R HA 0.024 4.364 4.340 0.000 0.000 0.219 112 R C 2.093 178.416 176.300 0.040 0.000 1.223 112 R CA 0.583 56.698 56.100 0.025 0.000 0.971 112 R CB -0.229 30.088 30.300 0.029 0.000 0.855 112 R HN -0.158 nan 8.270 nan 0.000 0.452 113 K N 0.745 121.182 120.400 0.061 0.000 2.173 113 K HA -0.090 4.230 4.320 0.000 0.000 0.207 113 K C 0.281 176.936 176.600 0.092 0.000 1.046 113 K CA 1.204 57.554 56.287 0.104 0.000 0.929 113 K CB -0.094 32.520 32.500 0.189 0.000 0.720 113 K HN 0.080 nan 8.250 nan 0.000 0.453 114 L N 1.690 122.945 121.223 0.053 0.000 2.494 114 L HA 0.195 4.535 4.340 0.000 0.000 0.251 114 L C 0.689 177.575 176.870 0.027 0.000 1.119 114 L CA -0.696 54.169 54.840 0.042 0.000 1.026 114 L CB 0.614 42.684 42.059 0.018 0.000 1.370 114 L HN 0.069 nan 8.230 nan 0.000 0.426 115 R N 1.797 122.315 120.500 0.031 0.000 0.631 115 R HA 0.353 4.693 4.340 0.000 0.000 0.045 115 R C 0.307 176.617 176.300 0.018 0.000 0.423 115 R CA 0.518 56.631 56.100 0.021 0.000 2.169 115 R CB -0.099 30.214 30.300 0.022 0.000 0.471 115 R HN 0.473 nan 8.270 nan 0.000 0.808 116 A N 0.855 123.685 122.820 0.017 0.000 2.500 116 A HA 0.176 4.496 4.320 0.000 0.000 0.291 116 A C -1.658 175.935 177.584 0.016 0.000 1.048 116 A CA -0.691 51.355 52.037 0.016 0.000 0.791 116 A CB 1.370 20.376 19.000 0.010 0.000 1.309 116 A HN 0.397 nan 8.150 nan 0.000 0.397 117 D N 1.866 122.277 120.400 0.018 0.000 2.483 117 D HA 0.260 4.900 4.640 0.000 0.000 0.220 117 D C 1.298 177.607 176.300 0.014 0.000 1.173 117 D CA -0.044 53.966 54.000 0.017 0.000 0.964 117 D CB 0.276 41.087 40.800 0.019 0.000 1.046 117 D HN 0.500 nan 8.370 nan 0.000 0.517 118 R N 1.949 122.456 120.500 0.011 0.000 2.148 118 R HA -0.075 4.265 4.340 0.000 0.000 0.227 118 R C 1.917 178.222 176.300 0.009 0.000 1.103 118 R CA 0.372 56.478 56.100 0.010 0.000 0.983 118 R CB 0.160 30.465 30.300 0.007 0.000 0.874 118 R HN 0.223 nan 8.270 nan 0.000 0.451 119 K N 1.427 121.833 120.400 0.010 0.000 2.173 119 K HA -0.189 4.131 4.320 0.000 0.000 0.207 119 K C 1.747 178.354 176.600 0.010 0.000 1.046 119 K CA 1.558 57.850 56.287 0.009 0.000 0.929 119 K CB 0.044 32.549 32.500 0.009 0.000 0.720 119 K HN 0.208 nan 8.250 nan 0.000 0.453 120 R N -0.105 120.403 120.500 0.013 0.000 2.052 120 R HA 0.020 4.360 4.340 0.000 0.000 0.224 120 R C 2.475 178.784 176.300 0.015 0.000 1.149 120 R CA 0.776 56.885 56.100 0.016 0.000 0.962 120 R CB -0.363 29.950 30.300 0.021 0.000 0.856 120 R HN 0.121 nan 8.270 nan 0.000 0.433 121 I N 2.283 122.861 120.570 0.014 0.000 2.068 121 I HA -0.328 3.842 4.170 0.000 0.000 0.238 121 I C 1.717 177.839 176.117 0.009 0.000 1.046 121 I CA 1.793 63.099 61.300 0.011 0.000 1.306 121 I CB -1.299 36.706 38.000 0.009 0.000 1.023 121 I HN 0.180 nan 8.210 nan 0.000 0.399 122 D N 0.617 121.022 120.400 0.007 0.000 2.218 122 D HA -0.268 4.372 4.640 0.000 0.000 0.194 122 D C 2.090 178.394 176.300 0.006 0.000 1.007 122 D CA 1.724 55.727 54.000 0.006 0.000 0.879 122 D CB -0.448 40.356 40.800 0.006 0.000 0.918 122 D HN 0.685 nan 8.370 nan 0.000 0.449 123 Q N -0.097 119.707 119.800 0.008 0.000 2.403 123 Q HA -0.000 4.340 4.340 0.000 0.000 0.203 123 Q C 0.325 176.330 176.000 0.008 0.000 0.932 123 Q CA 0.560 56.367 55.803 0.007 0.000 0.945 123 Q CB 0.301 29.044 28.738 0.008 0.000 1.045 123 Q HN 0.080 nan 8.270 nan 0.000 0.511 124 D N 0.791 121.196 120.400 0.009 0.000 2.271 124 D HA -0.002 4.638 4.640 0.000 0.000 0.206 124 D C 1.252 177.555 176.300 0.006 0.000 0.967 124 D CA 0.358 54.364 54.000 0.009 0.000 0.867 124 D CB 0.216 41.022 40.800 0.010 0.000 0.960 124 D HN 0.100 nan 8.370 nan 0.000 0.509 125 R N 0.461 120.964 120.500 0.005 0.000 2.319 125 R HA 0.304 4.644 4.340 0.000 0.000 0.204 125 R C 1.066 177.368 176.300 0.003 0.000 0.954 125 R CA 0.108 56.210 56.100 0.003 0.000 1.066 125 R CB 0.020 30.321 30.300 0.003 0.000 0.991 125 R HN 0.136 nan 8.270 nan 0.000 0.486 126 A N 0.254 123.076 122.820 0.004 0.000 2.055 126 A HA 0.281 4.601 4.320 0.000 0.000 0.205 126 A C 1.564 179.151 177.584 0.004 0.000 1.235 126 A CA 0.464 52.504 52.037 0.004 0.000 0.822 126 A CB 0.236 19.239 19.000 0.005 0.000 0.903 126 A HN 0.159 nan 8.150 nan 0.000 0.473 127 A N 1.116 123.939 122.820 0.005 0.000 2.426 127 A HA 0.316 4.636 4.320 0.000 0.000 0.247 127 A C 0.735 178.322 177.584 0.004 0.000 1.389 127 A CA 0.646 52.687 52.037 0.005 0.000 1.129 127 A CB -0.861 18.143 19.000 0.007 0.000 0.928 127 A HN 0.535 nan 8.150 nan 0.000 0.557 128 E N -0.755 119.447 120.200 0.003 0.000 2.465 128 E HA 0.059 4.409 4.350 0.000 0.000 0.191 128 E C 0.939 177.541 176.600 0.002 0.000 1.053 128 E CA -0.196 56.205 56.400 0.002 0.000 0.869 128 E CB -0.188 29.513 29.700 0.001 0.000 0.977 128 E HN 0.288 nan 8.360 nan 0.000 0.483 129 R N 1.832 122.333 120.500 0.002 0.000 3.641 129 R HA 0.225 4.565 4.340 0.000 0.000 0.189 129 R C 0.294 176.596 176.300 0.002 0.000 1.706 129 R CA 0.131 56.232 56.100 0.002 0.000 1.311 129 R CB -1.014 29.287 30.300 0.003 0.000 1.330 129 R HN 0.207 nan 8.270 nan 0.000 0.727 130 A N 2.141 124.962 122.820 0.001 0.000 2.348 130 A HA 0.391 4.711 4.320 0.000 0.000 0.224 130 A C 0.825 178.410 177.584 0.001 0.000 1.227 130 A CA 0.217 52.255 52.037 0.001 0.000 0.885 130 A CB -0.051 18.949 19.000 0.001 0.000 0.933 130 A HN 0.677 nan 8.150 nan 0.000 0.506 131 A N 1.205 124.025 122.820 0.001 0.000 2.568 131 A HA 0.030 4.350 4.320 0.000 0.000 0.273 131 A C 0.181 177.765 177.584 0.001 0.000 0.978 131 A CA 0.525 52.562 52.037 0.001 0.000 0.946 131 A CB -0.604 18.396 19.000 0.001 0.000 0.842 131 A HN 0.472 nan 8.150 nan 0.000 0.484 132 K N 2.759 123.160 120.400 0.000 0.000 2.121 132 K HA 0.157 4.477 4.320 0.000 0.000 0.235 132 K C 0.295 176.895 176.600 0.000 0.000 1.200 132 K CA 0.160 56.447 56.287 0.000 0.000 1.115 132 K CB 0.343 32.843 32.500 0.000 0.000 1.474 132 K HN 0.612 nan 8.250 nan 0.000 0.295 133 E N 2.229 122.430 120.200 0.001 0.000 2.888 133 E HA -0.031 4.319 4.350 0.000 0.000 0.271 133 E C -0.743 175.857 176.600 0.000 0.000 1.527 133 E CA 0.059 56.459 56.400 0.001 0.000 1.700 133 E CB -0.397 29.304 29.700 0.001 0.000 1.410 133 E HN 0.309 nan 8.360 nan 0.000 0.445 134 E N -0.706 119.494 120.200 0.000 0.000 2.244 134 E HA 0.692 5.042 4.350 0.000 0.000 0.266 134 E C 0.266 176.866 176.600 0.000 0.000 0.914 134 E CA 0.169 56.569 56.400 0.000 0.000 0.794 134 E CB 1.272 30.972 29.700 0.000 0.000 1.210 134 E HN 0.079 nan 8.360 nan 0.000 0.414 135 A N 2.034 124.854 122.820 -0.000 0.000 1.729 135 A HA -0.367 3.953 4.320 0.000 0.000 0.223 135 A C 1.606 179.190 177.584 -0.000 0.000 0.557 135 A CA 1.827 53.864 52.037 -0.000 0.000 1.140 135 A CB -1.792 17.208 19.000 -0.000 0.000 1.438 135 A HN 0.559 nan 8.150 nan 0.000 0.713 136 Q N 0.461 120.261 119.800 0.000 0.000 1.732 136 Q HA 0.052 4.392 4.340 0.000 0.000 0.350 136 Q C 0.218 176.218 176.000 0.000 0.000 0.976 136 Q CA 1.954 57.757 55.803 0.000 0.000 0.895 136 Q CB -0.092 28.646 28.738 0.000 0.000 0.934 136 Q HN 0.602 nan 8.270 nan 0.000 0.413 137 K N 0.353 120.754 120.400 0.000 0.000 2.234 137 K HA 0.675 4.995 4.320 0.000 0.000 0.277 137 K C -0.993 175.607 176.600 0.000 0.000 1.038 137 K CA 0.158 56.445 56.287 0.000 0.000 0.888 137 K CB 1.179 33.679 32.500 0.000 0.000 1.091 137 K HN 0.440 nan 8.250 nan 0.000 0.467 138 A N 0.000 122.820 122.820 0.000 0.000 2.254 138 A HA 0.000 4.320 4.320 0.000 0.000 0.244 138 A CA 0.000 nan 52.037 nan 0.000 0.836 138 A CB 0.000 19.000 19.000 0.000 0.000 0.831 138 A HN 0.000 nan 8.150 nan 0.000 0.486