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 1e0o_1_C DATA FIRST_RESID 9 DATA SEQUENCE KKPKLLYCSN GGHFLRILPD GTVDGTRDRS DQHIQLQLSA ESVGEVYIKS DATA SEQUENCE TETGQYLAMD TDGLLYGSQT PNEECLFLER LEENHYNTYI SKKHAEKNWF DATA SEQUENCE VGLKKNGSCK RGPRTHYGQK AILFLPLPVS 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 9 K HA 0.000 nan 4.320 nan 0.000 0.191 9 K C 0.000 176.604 176.600 0.007 0.000 0.988 9 K CA 0.000 56.295 56.287 0.014 0.000 0.838 9 K CB 0.000 32.510 32.500 0.016 0.000 1.064 10 K N 1.439 121.842 120.400 0.005 0.000 2.306 10 K HA 0.746 5.066 4.320 -0.000 0.000 0.236 10 K C -2.928 173.669 176.600 -0.005 0.000 1.013 10 K CA -2.007 54.279 56.287 -0.002 0.000 0.857 10 K CB 0.296 32.794 32.500 -0.003 0.000 1.214 10 K HN 0.128 nan 8.250 nan 0.000 0.449 11 P HA 0.340 nan 4.420 nan 0.000 0.281 11 P C -0.987 176.304 177.300 -0.016 0.000 1.252 11 P CA -0.228 62.858 63.100 -0.023 0.000 0.778 11 P CB 0.731 32.409 31.700 -0.037 0.000 0.895 12 K N 1.975 122.371 120.400 -0.007 0.000 2.346 12 K HA 0.666 4.986 4.320 -0.000 0.000 0.238 12 K C -0.648 175.959 176.600 0.011 0.000 1.039 12 K CA -0.953 55.340 56.287 0.011 0.000 0.861 12 K CB 1.383 33.906 32.500 0.039 0.000 1.278 12 K HN 0.279 nan 8.250 nan 0.000 0.460 13 L N 1.819 123.072 121.223 0.050 0.000 2.346 13 L HA 0.434 4.774 4.340 -0.000 0.000 0.276 13 L C -0.560 176.450 176.870 0.233 0.000 1.006 13 L CA -0.801 54.096 54.840 0.095 0.000 0.817 13 L CB 1.217 43.293 42.059 0.029 0.000 1.272 13 L HN 0.347 nan 8.230 nan 0.000 0.421 14 L N 3.797 125.171 121.223 0.252 0.000 2.397 14 L HA 0.254 4.594 4.340 -0.000 0.000 0.263 14 L C -0.549 176.673 176.870 0.587 0.000 1.136 14 L CA -0.506 54.530 54.840 0.326 0.000 1.019 14 L CB -0.066 41.999 42.059 0.011 0.000 1.352 14 L HN 0.513 nan 8.230 nan 0.000 0.420 15 Y N 2.484 123.030 120.300 0.410 0.000 2.544 15 Y HA 0.049 4.599 4.550 -0.000 0.000 0.330 15 Y C 0.155 176.094 175.900 0.065 0.000 1.136 15 Y CA -0.242 57.991 58.100 0.221 0.000 1.417 15 Y CB 0.801 39.350 38.460 0.149 0.000 1.229 15 Y HN 0.514 nan 8.280 nan 0.000 0.532 16 C N 6.804 125.774 119.300 -0.550 0.000 2.255 16 C HA 0.314 4.774 4.460 -0.000 0.000 0.326 16 C C 1.689 176.199 174.990 -0.800 0.000 1.258 16 C CA 0.161 58.679 59.018 -0.834 0.000 1.676 16 C CB -0.375 26.833 27.740 -0.887 0.000 2.314 16 C HN 1.127 nan 8.230 nan 0.000 0.509 17 S N 4.148 119.577 115.700 -0.452 0.000 2.365 17 S HA -0.180 4.290 4.470 -0.000 0.000 0.225 17 S C 1.930 176.345 174.600 -0.308 0.000 1.039 17 S CA 2.397 60.456 58.200 -0.236 0.000 1.033 17 S CB -0.480 62.580 63.200 -0.234 0.000 0.887 17 S HN 0.966 nan 8.310 nan 0.000 0.447 18 N N 0.820 119.314 118.700 -0.342 0.000 2.090 18 N HA -0.149 4.591 4.740 -0.000 0.000 0.196 18 N C 1.566 176.955 175.510 -0.202 0.000 1.017 18 N CA 2.569 55.464 53.050 -0.258 0.000 0.890 18 N CB -1.191 37.141 38.487 -0.259 0.000 1.080 18 N HN 0.427 nan 8.380 nan 0.000 0.576 19 G N -2.983 105.717 108.800 -0.168 0.000 2.887 19 G HA2 0.323 4.283 3.960 -0.000 0.000 0.211 19 G HA3 0.323 4.283 3.960 -0.000 0.000 0.211 19 G C 0.635 175.273 174.900 -0.436 0.000 1.152 19 G CA 0.512 45.547 45.100 -0.109 0.000 0.769 19 G HN 0.892 nan 8.290 nan 0.000 0.541 20 G N -0.075 108.383 108.800 -0.570 0.000 2.255 20 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.239 20 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.239 20 G C -0.167 174.107 174.900 -1.043 0.000 1.083 20 G CA 0.103 44.672 45.100 -0.884 0.000 0.826 20 G HN 0.743 nan 8.290 nan 0.000 0.493 21 H N -1.421 117.213 119.070 -0.727 0.000 2.676 21 H HA 0.777 5.333 4.556 -0.000 0.000 0.352 21 H C -0.214 174.815 175.328 -0.498 0.000 1.193 21 H CA -0.969 54.751 56.048 -0.547 0.000 1.243 21 H CB 0.769 30.372 29.762 -0.264 0.000 1.751 21 H HN 0.104 nan 8.280 nan 0.000 0.567 22 F N 0.716 120.731 119.950 0.109 0.000 2.404 22 F HA 0.221 4.748 4.527 -0.000 0.000 0.339 22 F C 0.098 175.970 175.800 0.120 0.000 1.105 22 F CA -0.927 57.151 58.000 0.129 0.000 1.087 22 F CB 0.655 39.729 39.000 0.123 0.000 1.143 22 F HN 0.234 nan 8.300 nan 0.000 0.491 23 L N 3.959 125.375 121.223 0.322 0.000 2.483 23 L HA 0.313 4.653 4.340 -0.000 0.000 0.276 23 L C -0.089 176.865 176.870 0.140 0.000 1.213 23 L CA 0.320 55.273 54.840 0.187 0.000 0.843 23 L CB 0.225 42.328 42.059 0.073 0.000 1.107 23 L HN 0.745 nan 8.230 nan 0.000 0.487 24 R N 4.654 125.210 120.500 0.093 0.000 2.548 24 R HA 0.539 4.879 4.340 -0.000 0.000 0.280 24 R C -1.698 174.646 176.300 0.074 0.000 1.061 24 R CA -0.605 55.551 56.100 0.093 0.000 0.915 24 R CB 1.086 31.450 30.300 0.106 0.000 1.210 24 R HN 0.709 nan 8.270 nan 0.000 0.442 25 I N 6.130 126.760 120.570 0.100 0.000 2.355 25 I HA 0.272 4.442 4.170 -0.000 0.000 0.288 25 I C -0.148 176.061 176.117 0.154 0.000 0.999 25 I CA -0.738 60.627 61.300 0.108 0.000 1.163 25 I CB 1.509 39.569 38.000 0.100 0.000 1.316 25 I HN 0.441 nan 8.210 nan 0.000 0.454 26 L N 8.107 129.380 121.223 0.082 0.000 2.375 26 L HA 0.276 4.616 4.340 -0.000 0.000 0.271 26 L C -1.389 175.527 176.870 0.075 0.000 1.107 26 L CA -1.477 53.362 54.840 -0.002 0.000 0.806 26 L CB 0.804 42.836 42.059 -0.046 0.000 1.146 26 L HN 0.319 nan 8.230 nan 0.000 0.447 27 P HA -0.185 nan 4.420 nan 0.000 0.217 27 P C 0.667 178.012 177.300 0.075 0.000 1.151 27 P CA 1.141 64.314 63.100 0.121 0.000 0.849 27 P CB 0.162 31.927 31.700 0.107 0.000 0.787 28 D N -1.501 118.921 120.400 0.036 0.000 2.228 28 D HA -0.103 4.537 4.640 -0.000 0.000 0.203 28 D C 1.755 178.090 176.300 0.059 0.000 0.988 28 D CA 1.976 55.997 54.000 0.034 0.000 0.864 28 D CB -0.704 40.104 40.800 0.015 0.000 0.928 28 D HN 0.284 nan 8.370 nan 0.000 0.469 29 G N -0.347 108.505 108.800 0.087 0.000 2.179 29 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.220 29 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.220 29 G C 0.426 175.412 174.900 0.145 0.000 0.990 29 G CA 0.401 45.581 45.100 0.133 0.000 0.646 29 G HN 0.473 nan 8.290 nan 0.000 0.517 30 T N -0.949 113.660 114.554 0.093 0.000 2.889 30 T HA 0.657 5.007 4.350 -0.000 0.000 0.291 30 T C -0.031 174.714 174.700 0.076 0.000 0.995 30 T CA -0.543 61.606 62.100 0.081 0.000 1.092 30 T CB 2.843 71.735 68.868 0.040 0.000 0.954 30 T HN 0.737 nan 8.240 nan 0.000 0.506 31 V N 4.257 124.216 119.914 0.076 0.000 2.357 31 V HA 0.539 4.659 4.120 -0.000 0.000 0.284 31 V C -0.317 175.791 176.094 0.023 0.000 1.018 31 V CA -0.605 61.727 62.300 0.054 0.000 0.841 31 V CB 0.800 32.658 31.823 0.059 0.000 0.991 31 V HN 1.165 nan 8.190 nan 0.000 0.437 32 D N 3.602 124.009 120.400 0.011 0.000 2.958 32 D HA 0.686 5.326 4.640 -0.000 0.000 0.306 32 D C -0.206 176.084 176.300 -0.018 0.000 1.226 32 D CA -0.496 53.491 54.000 -0.022 0.000 1.032 32 D CB 1.818 42.597 40.800 -0.035 0.000 1.400 32 D HN 0.633 nan 8.370 nan 0.000 0.587 33 G N -1.389 107.366 108.800 -0.075 0.000 2.662 33 G HA2 0.512 4.472 3.960 -0.000 0.000 0.302 33 G HA3 0.512 4.472 3.960 -0.000 0.000 0.302 33 G C -1.009 173.900 174.900 0.015 0.000 1.389 33 G CA -0.357 44.717 45.100 -0.043 0.000 0.998 33 G HN 0.525 nan 8.290 nan 0.000 0.502 34 T N -0.372 114.290 114.554 0.179 0.000 2.841 34 T HA 0.574 4.924 4.350 -0.000 0.000 0.276 34 T C 0.775 175.645 174.700 0.283 0.000 1.003 34 T CA -0.668 61.570 62.100 0.229 0.000 0.995 34 T CB 1.455 70.447 68.868 0.207 0.000 1.260 34 T HN 0.396 nan 8.240 nan 0.000 0.581 35 R N 0.032 120.666 120.500 0.223 0.000 2.531 35 R HA 0.204 4.544 4.340 -0.000 0.000 0.316 35 R C -0.647 175.832 176.300 0.298 0.000 0.955 35 R CA -0.335 55.839 56.100 0.123 0.000 1.120 35 R CB 0.457 30.744 30.300 -0.021 0.000 1.361 35 R HN 0.478 nan 8.270 nan 0.000 0.534 36 D N 1.504 122.077 120.400 0.287 0.000 2.352 36 D HA 0.013 4.653 4.640 -0.000 0.000 0.245 36 D C 1.038 177.457 176.300 0.197 0.000 1.224 36 D CA -0.010 54.117 54.000 0.211 0.000 0.879 36 D CB 1.083 41.958 40.800 0.124 0.000 1.057 36 D HN -0.137 nan 8.370 nan 0.000 0.491 37 R N 2.225 122.836 120.500 0.186 0.000 2.193 37 R HA -0.138 4.202 4.340 -0.000 0.000 0.229 37 R C 1.776 178.019 176.300 -0.094 0.000 1.110 37 R CA 1.905 57.978 56.100 -0.045 0.000 0.988 37 R CB -0.050 30.279 30.300 0.049 0.000 0.871 37 R HN 0.398 nan 8.270 nan 0.000 0.458 38 S N -0.766 114.928 115.700 -0.009 0.000 2.458 38 S HA -0.039 4.431 4.470 -0.000 0.000 0.223 38 S C 0.651 175.251 174.600 0.000 0.000 1.019 38 S CA 0.002 58.196 58.200 -0.010 0.000 0.937 38 S CB -0.336 62.872 63.200 0.013 0.000 0.788 38 S HN 0.372 nan 8.310 nan 0.000 0.511 39 D N 1.381 121.796 120.400 0.025 0.000 2.563 39 D HA 0.046 4.686 4.640 -0.000 0.000 0.229 39 D C 1.295 177.625 176.300 0.051 0.000 1.159 39 D CA 1.165 55.199 54.000 0.057 0.000 0.869 39 D CB 0.805 41.654 40.800 0.083 0.000 1.203 39 D HN 0.501 nan 8.370 nan 0.000 0.478 40 Q N 3.220 123.091 119.800 0.118 0.000 2.089 40 Q HA -0.111 4.229 4.340 -0.000 0.000 0.195 40 Q C 1.797 177.819 176.000 0.037 0.000 0.963 40 Q CA 1.395 57.237 55.803 0.065 0.000 0.834 40 Q CB -0.993 27.773 28.738 0.047 0.000 0.906 40 Q HN 0.778 nan 8.270 nan 0.000 0.452 41 H N 0.726 119.792 119.070 -0.006 0.000 2.696 41 H HA 0.206 4.762 4.556 -0.000 0.000 0.288 41 H C 1.403 176.730 175.328 -0.002 0.000 1.096 41 H CA 0.809 56.856 56.048 -0.001 0.000 1.202 41 H CB -0.703 29.067 29.762 0.014 0.000 1.279 41 H HN 0.772 nan 8.280 nan 0.000 0.630 42 I N -3.757 116.848 120.570 0.058 0.000 4.288 42 I HA 0.134 4.304 4.170 -0.000 0.000 0.331 42 I C 0.192 176.287 176.117 -0.037 0.000 1.322 42 I CA -0.216 61.097 61.300 0.021 0.000 1.149 42 I CB 0.368 38.353 38.000 -0.026 0.000 1.112 42 I HN -0.136 nan 8.210 nan 0.000 0.403 43 Q N 3.711 123.475 119.800 -0.059 0.000 2.613 43 Q HA 0.340 4.680 4.340 -0.000 0.000 0.228 43 Q C -0.271 175.691 176.000 -0.063 0.000 1.318 43 Q CA 0.437 56.197 55.803 -0.072 0.000 0.907 43 Q CB 0.261 28.952 28.738 -0.079 0.000 1.593 43 Q HN 0.551 nan 8.270 nan 0.000 0.559 44 L N 1.339 122.532 121.223 -0.050 0.000 2.453 44 L HA 0.174 4.514 4.340 -0.000 0.000 0.261 44 L C 0.510 177.345 176.870 -0.058 0.000 1.179 44 L CA -0.316 54.488 54.840 -0.059 0.000 0.813 44 L CB 0.383 42.406 42.059 -0.060 0.000 1.110 44 L HN 0.298 nan 8.230 nan 0.000 0.466 45 Q N 2.184 121.938 119.800 -0.077 0.000 2.394 45 Q HA 0.423 4.763 4.340 -0.000 0.000 0.261 45 Q C -1.375 174.600 176.000 -0.041 0.000 1.023 45 Q CA -0.107 55.659 55.803 -0.062 0.000 0.720 45 Q CB 1.205 29.889 28.738 -0.090 0.000 1.241 45 Q HN 0.475 nan 8.270 nan 0.000 0.483 46 L N 2.382 123.609 121.223 0.006 0.000 2.331 46 L HA 0.550 4.890 4.340 -0.000 0.000 0.278 46 L C -0.365 176.549 176.870 0.074 0.000 1.106 46 L CA -0.114 54.760 54.840 0.056 0.000 0.824 46 L CB 1.203 43.312 42.059 0.083 0.000 1.142 46 L HN 0.610 nan 8.230 nan 0.000 0.443 47 S N 2.082 117.858 115.700 0.127 0.000 2.536 47 S HA 0.761 5.231 4.470 -0.000 0.000 0.287 47 S C -0.641 174.069 174.600 0.182 0.000 1.101 47 S CA -0.690 57.604 58.200 0.157 0.000 0.950 47 S CB 2.076 65.397 63.200 0.202 0.000 1.056 47 S HN 0.653 nan 8.310 nan 0.000 0.481 48 A N 1.755 124.654 122.820 0.132 0.000 2.304 48 A HA 0.612 4.932 4.320 -0.000 0.000 0.314 48 A C 0.549 178.187 177.584 0.089 0.000 1.187 48 A CA -0.616 51.468 52.037 0.078 0.000 0.810 48 A CB 0.790 19.816 19.000 0.043 0.000 1.183 48 A HN 0.898 nan 8.150 nan 0.000 0.487 49 E N 1.770 122.001 120.200 0.052 0.000 2.007 49 E HA -0.003 4.347 4.350 -0.000 0.000 0.204 49 E C 1.100 177.719 176.600 0.032 0.000 0.933 49 E CA 0.818 57.272 56.400 0.089 0.000 0.924 49 E CB -0.003 29.740 29.700 0.072 0.000 0.868 49 E HN 0.682 nan 8.360 nan 0.000 0.535 50 S N -0.320 115.377 115.700 -0.005 0.000 2.624 50 S HA 0.132 4.602 4.470 -0.000 0.000 0.263 50 S C -0.228 174.364 174.600 -0.013 0.000 1.287 50 S CA -0.749 57.447 58.200 -0.008 0.000 0.990 50 S CB 0.999 64.187 63.200 -0.021 0.000 0.950 50 S HN 0.149 nan 8.310 nan 0.000 0.561 51 V N 2.808 122.716 119.914 -0.010 0.000 2.470 51 V HA 0.526 4.646 4.120 -0.000 0.000 0.276 51 V C 1.571 177.652 176.094 -0.022 0.000 1.040 51 V CA 0.835 63.129 62.300 -0.011 0.000 1.008 51 V CB -0.236 31.583 31.823 -0.008 0.000 0.990 51 V HN 1.307 nan 8.190 nan 0.000 0.477 52 G N 4.005 112.789 108.800 -0.027 0.000 2.218 52 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.216 52 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.216 52 G C -0.036 174.837 174.900 -0.045 0.000 0.994 52 G CA -0.058 45.020 45.100 -0.037 0.000 0.637 52 G HN 0.646 nan 8.290 nan 0.000 0.505 53 E N 0.008 120.176 120.200 -0.054 0.000 2.207 53 E HA 0.675 5.025 4.350 -0.000 0.000 0.270 53 E C -0.025 176.512 176.600 -0.105 0.000 0.927 53 E CA -0.496 55.848 56.400 -0.094 0.000 0.799 53 E CB 2.877 32.497 29.700 -0.133 0.000 1.172 53 E HN 0.846 nan 8.360 nan 0.000 0.404 54 V N -0.959 118.871 119.914 -0.139 0.000 3.232 54 V HA 0.530 4.650 4.120 -0.000 0.000 0.303 54 V C -1.713 174.267 176.094 -0.190 0.000 1.311 54 V CA -1.097 61.149 62.300 -0.091 0.000 1.061 54 V CB 1.272 33.165 31.823 0.117 0.000 1.085 54 V HN 0.602 nan 8.190 nan 0.000 0.447 55 Y N 1.129 121.534 120.300 0.175 0.000 2.346 55 Y HA 0.751 5.301 4.550 -0.000 0.000 0.332 55 Y C -0.108 175.845 175.900 0.088 0.000 0.985 55 Y CA -0.979 57.236 58.100 0.191 0.000 1.112 55 Y CB 1.943 40.549 38.460 0.243 0.000 1.170 55 Y HN 0.572 nan 8.280 nan 0.000 0.447 56 I N 5.121 125.833 120.570 0.235 0.000 2.330 56 I HA 0.449 4.619 4.170 -0.000 0.000 0.289 56 I C -0.572 175.502 176.117 -0.072 0.000 1.001 56 I CA -0.813 60.510 61.300 0.040 0.000 1.193 56 I CB 1.133 39.112 38.000 -0.035 0.000 1.345 56 I HN 0.520 nan 8.210 nan 0.000 0.461 57 K N 3.695 123.963 120.400 -0.220 0.000 2.422 57 K HA 0.492 4.812 4.320 -0.000 0.000 0.251 57 K C -0.803 175.676 176.600 -0.200 0.000 0.933 57 K CA -0.659 55.421 56.287 -0.345 0.000 0.798 57 K CB 2.139 34.097 32.500 -0.903 0.000 1.238 57 K HN 0.384 nan 8.250 nan 0.000 0.428 58 S N 1.350 116.974 115.700 -0.127 0.000 2.498 58 S HA -0.010 4.460 4.470 -0.000 0.000 0.281 58 S C 0.851 175.382 174.600 -0.116 0.000 1.265 58 S CA -0.173 57.970 58.200 -0.095 0.000 1.071 58 S CB 0.053 63.220 63.200 -0.055 0.000 0.894 58 S HN 0.679 nan 8.310 nan 0.000 0.491 59 T N 1.628 116.115 114.554 -0.111 0.000 3.496 59 T HA 0.158 4.508 4.350 -0.000 0.000 0.253 59 T C 0.681 175.317 174.700 -0.106 0.000 1.134 59 T CA 0.480 62.521 62.100 -0.099 0.000 0.993 59 T CB -0.131 68.689 68.868 -0.081 0.000 1.018 59 T HN 0.658 nan 8.240 nan 0.000 0.571 60 E N 1.106 121.223 120.200 -0.138 0.000 3.312 60 E HA 0.161 4.511 4.350 -0.000 0.000 0.178 60 E C 1.500 178.031 176.600 -0.116 0.000 1.204 60 E CA 0.408 56.706 56.400 -0.171 0.000 1.335 60 E CB -0.100 29.388 29.700 -0.354 0.000 1.680 60 E HN 0.308 nan 8.360 nan 0.000 0.503 61 T N 0.348 114.833 114.554 -0.116 0.000 3.284 61 T HA 0.227 4.577 4.350 -0.000 0.000 0.252 61 T C 1.106 175.821 174.700 0.025 0.000 1.144 61 T CA 0.419 62.515 62.100 -0.006 0.000 1.021 61 T CB -0.526 68.385 68.868 0.072 0.000 0.984 61 T HN 0.487 nan 8.240 nan 0.000 0.545 62 G N 2.144 110.939 108.800 -0.009 0.000 2.473 62 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.307 62 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.307 62 G C -0.129 174.836 174.900 0.107 0.000 0.937 62 G CA 0.234 45.343 45.100 0.016 0.000 0.947 62 G HN 0.604 nan 8.290 nan 0.000 0.513 63 Q N -1.199 118.653 119.800 0.087 0.000 2.230 63 Q HA 0.528 4.868 4.340 -0.000 0.000 0.253 63 Q C -0.727 175.374 176.000 0.168 0.000 0.919 63 Q CA -0.722 55.199 55.803 0.198 0.000 0.908 63 Q CB 1.153 29.988 28.738 0.160 0.000 1.245 63 Q HN 0.360 nan 8.270 nan 0.000 0.437 64 Y N 1.242 121.573 120.300 0.052 0.000 2.326 64 Y HA 0.201 4.751 4.550 -0.000 0.000 0.337 64 Y C 0.058 176.002 175.900 0.074 0.000 1.023 64 Y CA -1.077 57.067 58.100 0.072 0.000 1.143 64 Y CB 0.539 39.038 38.460 0.065 0.000 1.183 64 Y HN 0.512 nan 8.280 nan 0.000 0.485 65 L N 3.381 124.733 121.223 0.215 0.000 2.514 65 L HA 0.406 4.746 4.340 -0.000 0.000 0.280 65 L C -0.040 176.971 176.870 0.236 0.000 1.223 65 L CA 0.391 55.342 54.840 0.186 0.000 0.864 65 L CB -0.277 41.870 42.059 0.147 0.000 1.118 65 L HN 0.761 nan 8.230 nan 0.000 0.494 66 A N 6.222 129.017 122.820 -0.041 0.000 2.587 66 A HA 0.743 5.063 4.320 -0.000 0.000 0.293 66 A C -1.158 176.253 177.584 -0.288 0.000 1.087 66 A CA -0.668 51.184 52.037 -0.307 0.000 0.692 66 A CB 1.409 19.919 19.000 -0.816 0.000 1.291 66 A HN 0.754 nan 8.150 nan 0.000 0.407 67 M N 2.494 122.056 119.600 -0.064 0.000 2.151 67 M HA 0.360 4.840 4.480 -0.000 0.000 0.290 67 M C -0.816 175.699 176.300 0.357 0.000 0.965 67 M CA -0.603 54.822 55.300 0.209 0.000 0.930 67 M CB 1.161 34.002 32.600 0.402 0.000 1.560 67 M HN 1.005 nan 8.290 nan 0.000 0.438 68 D N 2.323 123.021 120.400 0.497 0.000 2.274 68 D HA 0.028 4.668 4.640 -0.000 0.000 0.256 68 D C 0.970 177.498 176.300 0.379 0.000 1.274 68 D CA 0.417 54.699 54.000 0.470 0.000 0.998 68 D CB 0.124 41.130 40.800 0.343 0.000 1.139 68 D HN 0.652 nan 8.370 nan 0.000 0.540 69 T N -4.456 110.270 114.554 0.287 0.000 3.160 69 T HA 0.052 4.402 4.350 -0.000 0.000 0.257 69 T C 0.127 174.919 174.700 0.153 0.000 1.147 69 T CA 0.145 62.373 62.100 0.214 0.000 1.064 69 T CB -0.239 68.764 68.868 0.226 0.000 0.949 69 T HN 0.361 nan 8.240 nan 0.000 0.526 70 D N 1.209 121.699 120.400 0.151 0.000 2.650 70 D HA 0.269 4.909 4.640 -0.000 0.000 0.265 70 D C 0.890 177.099 176.300 -0.151 0.000 1.339 70 D CA -0.226 53.819 54.000 0.076 0.000 0.816 70 D CB 0.419 41.241 40.800 0.036 0.000 1.091 70 D HN 0.507 nan 8.370 nan 0.000 0.483 71 G N 2.313 111.078 108.800 -0.059 0.000 2.354 71 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.278 71 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.278 71 G C -0.257 174.589 174.900 -0.090 0.000 0.953 71 G CA -0.037 44.947 45.100 -0.194 0.000 1.346 71 G HN 0.319 nan 8.290 nan 0.000 0.467 72 L N 3.062 124.336 121.223 0.085 0.000 2.491 72 L HA 0.486 4.825 4.340 -0.000 0.000 0.267 72 L C 0.248 177.246 176.870 0.213 0.000 0.971 72 L CA -0.761 54.144 54.840 0.107 0.000 0.857 72 L CB 1.331 43.449 42.059 0.098 0.000 1.226 72 L HN 0.297 nan 8.230 nan 0.000 0.408 73 L N 6.163 127.474 121.223 0.147 0.000 2.490 73 L HA 0.185 4.524 4.340 -0.000 0.000 0.274 73 L C -0.577 176.417 176.870 0.206 0.000 1.201 73 L CA 0.177 55.097 54.840 0.132 0.000 0.869 73 L CB 0.116 42.214 42.059 0.065 0.000 1.123 73 L HN 0.621 nan 8.230 nan 0.000 0.484 74 Y N 0.579 120.953 120.300 0.125 0.000 2.609 74 Y HA 0.699 5.249 4.550 -0.000 0.000 0.336 74 Y C -0.214 175.761 175.900 0.125 0.000 1.129 74 Y CA -1.495 56.666 58.100 0.103 0.000 1.040 74 Y CB 1.084 39.598 38.460 0.089 0.000 1.310 74 Y HN 0.465 nan 8.280 nan 0.000 0.460 75 G N 1.337 110.328 108.800 0.319 0.000 2.325 75 G HA2 0.453 4.413 3.960 -0.000 0.000 0.298 75 G HA3 0.453 4.413 3.960 -0.000 0.000 0.298 75 G C -0.957 174.155 174.900 0.354 0.000 1.134 75 G CA -0.379 44.865 45.100 0.239 0.000 0.876 75 G HN 0.739 nan 8.290 nan 0.000 0.452 76 S N 0.612 116.481 115.700 0.283 0.000 2.621 76 S HA 0.388 4.858 4.470 -0.000 0.000 0.302 76 S C 0.693 175.419 174.600 0.210 0.000 1.093 76 S CA -0.561 57.813 58.200 0.291 0.000 1.017 76 S CB 2.091 65.453 63.200 0.270 0.000 1.077 76 S HN 0.544 nan 8.310 nan 0.000 0.517 77 Q N 1.219 121.101 119.800 0.137 0.000 2.317 77 Q HA 0.222 4.562 4.340 -0.000 0.000 0.220 77 Q C 0.188 176.184 176.000 -0.008 0.000 0.873 77 Q CA 0.519 56.382 55.803 0.099 0.000 0.936 77 Q CB 0.560 29.344 28.738 0.076 0.000 1.105 77 Q HN 0.728 nan 8.270 nan 0.000 0.520 78 T N -0.821 113.700 114.554 -0.055 0.000 2.963 78 T HA 0.574 4.924 4.350 -0.000 0.000 0.343 78 T C -2.719 171.821 174.700 -0.268 0.000 1.146 78 T CA -2.345 59.663 62.100 -0.154 0.000 1.016 78 T CB 1.161 69.987 68.868 -0.070 0.000 1.046 78 T HN -0.088 nan 8.240 nan 0.000 0.496 79 P HA 0.096 nan 4.420 nan 0.000 0.255 79 P C -0.349 176.777 177.300 -0.290 0.000 1.161 79 P CA 0.414 63.085 63.100 -0.716 0.000 0.768 79 P CB 0.133 31.154 31.700 -1.131 0.000 0.746 80 N N 1.154 119.789 118.700 -0.108 0.000 2.853 80 N HA 0.104 4.844 4.740 -0.000 0.000 0.258 80 N C 0.871 176.390 175.510 0.015 0.000 1.444 80 N CA -0.883 52.148 53.050 -0.031 0.000 0.837 80 N CB 0.524 39.002 38.487 -0.016 0.000 1.489 80 N HN 0.266 nan 8.380 nan 0.000 0.529 81 E N 0.001 120.198 120.200 -0.005 0.000 2.200 81 E HA -0.290 4.060 4.350 -0.000 0.000 0.211 81 E C 0.011 176.555 176.600 -0.093 0.000 1.048 81 E CA 1.850 58.223 56.400 -0.044 0.000 0.851 81 E CB -0.071 29.597 29.700 -0.054 0.000 0.747 81 E HN 0.674 nan 8.360 nan 0.000 0.462 82 E N -1.041 119.127 120.200 -0.053 0.000 2.365 82 E HA 0.003 4.353 4.350 -0.000 0.000 0.188 82 E C 0.572 177.044 176.600 -0.214 0.000 1.102 82 E CA -0.373 55.972 56.400 -0.091 0.000 0.927 82 E CB 0.162 29.907 29.700 0.076 0.000 1.073 82 E HN 0.267 nan 8.360 nan 0.000 0.467 83 C N 0.158 119.349 119.300 -0.182 0.000 3.392 83 C HA 0.250 4.710 4.460 -0.000 0.000 0.301 83 C C 0.678 175.486 174.990 -0.304 0.000 1.354 83 C CA -0.378 58.576 59.018 -0.107 0.000 1.732 83 C CB 0.071 27.956 27.740 0.241 0.000 2.269 83 C HN 0.335 nan 8.230 nan 0.000 0.673 84 L N 1.863 122.814 121.223 -0.454 0.000 2.260 84 L HA 0.430 4.770 4.340 -0.000 0.000 0.289 84 L C -0.913 175.596 176.870 -0.603 0.000 1.057 84 L CA 0.163 54.686 54.840 -0.530 0.000 0.811 84 L CB 0.451 42.283 42.059 -0.379 0.000 1.184 84 L HN 0.120 nan 8.230 nan 0.000 0.429 85 F N 3.370 123.267 119.950 -0.088 0.000 2.508 85 F HA 0.444 4.971 4.527 -0.000 0.000 0.325 85 F C 0.078 175.863 175.800 -0.024 0.000 1.090 85 F CA -0.745 57.260 58.000 0.008 0.000 0.945 85 F CB 1.549 40.630 39.000 0.135 0.000 1.156 85 F HN 0.156 nan 8.300 nan 0.000 0.463 86 L N 2.510 123.837 121.223 0.173 0.000 2.295 86 L HA 0.277 4.617 4.340 -0.000 0.000 0.288 86 L C 0.173 177.023 176.870 -0.033 0.000 1.079 86 L CA -0.219 54.644 54.840 0.038 0.000 0.830 86 L CB 0.556 42.622 42.059 0.012 0.000 1.200 86 L HN 0.653 nan 8.230 nan 0.000 0.438 87 E N 5.109 125.235 120.200 -0.124 0.000 2.223 87 E HA 0.222 4.572 4.350 -0.000 0.000 0.282 87 E C -0.518 175.945 176.600 -0.228 0.000 1.046 87 E CA -0.489 55.685 56.400 -0.376 0.000 0.857 87 E CB 0.916 30.429 29.700 -0.311 0.000 1.055 87 E HN 0.422 nan 8.360 nan 0.000 0.409 88 R N 4.924 125.282 120.500 -0.235 0.000 2.513 88 R HA 0.259 4.599 4.340 -0.000 0.000 0.301 88 R C -1.557 174.717 176.300 -0.044 0.000 0.968 88 R CA -0.884 55.173 56.100 -0.071 0.000 0.872 88 R CB 0.879 31.203 30.300 0.039 0.000 1.177 88 R HN 0.426 nan 8.270 nan 0.000 0.444 89 L N 5.000 126.206 121.223 -0.028 0.000 2.282 89 L HA 0.291 4.631 4.340 -0.000 0.000 0.287 89 L C -0.286 176.596 176.870 0.020 0.000 1.075 89 L CA 0.014 54.844 54.840 -0.017 0.000 0.839 89 L CB 0.667 42.685 42.059 -0.068 0.000 1.219 89 L HN 0.597 nan 8.230 nan 0.000 0.434 90 E N 2.863 123.113 120.200 0.083 0.000 2.425 90 E HA -0.074 4.276 4.350 -0.000 0.000 0.258 90 E C 0.649 177.328 176.600 0.131 0.000 1.151 90 E CA -0.005 56.473 56.400 0.130 0.000 0.958 90 E CB 0.594 30.379 29.700 0.143 0.000 0.968 90 E HN 0.623 nan 8.360 nan 0.000 0.451 91 E N 0.967 121.262 120.200 0.159 0.000 2.147 91 E HA -0.265 4.085 4.350 -0.000 0.000 0.199 91 E C 1.210 177.972 176.600 0.271 0.000 1.005 91 E CA 1.792 58.298 56.400 0.177 0.000 0.810 91 E CB -0.025 29.768 29.700 0.156 0.000 0.736 91 E HN 0.466 nan 8.360 nan 0.000 0.460 92 N N -1.125 117.725 118.700 0.251 0.000 2.461 92 N HA -0.097 4.643 4.740 -0.000 0.000 0.188 92 N C -0.478 175.234 175.510 0.336 0.000 1.134 92 N CA 0.769 53.980 53.050 0.268 0.000 0.878 92 N CB 0.165 38.809 38.487 0.262 0.000 0.972 92 N HN 0.144 nan 8.380 nan 0.000 0.456 93 H N -3.611 115.491 119.070 0.054 0.000 3.025 93 H HA -0.158 4.398 4.556 -0.000 0.000 0.255 93 H C -1.245 174.016 175.328 -0.112 0.000 1.246 93 H CA 0.554 56.577 56.048 -0.042 0.000 1.107 93 H CB -2.487 27.206 29.762 -0.114 0.000 1.259 93 H HN 0.405 nan 8.280 nan 0.000 0.351 94 Y N -0.153 120.223 120.300 0.127 0.000 2.587 94 Y HA 0.541 5.091 4.550 -0.000 0.000 0.337 94 Y C 0.770 176.738 175.900 0.112 0.000 1.065 94 Y CA -0.998 57.175 58.100 0.121 0.000 1.126 94 Y CB 1.126 39.639 38.460 0.089 0.000 1.279 94 Y HN 0.042 nan 8.280 nan 0.000 0.489 95 N N 0.210 119.126 118.700 0.360 0.000 2.417 95 N HA 0.474 5.214 4.740 -0.000 0.000 0.300 95 N C -0.987 174.727 175.510 0.340 0.000 1.102 95 N CA -0.549 52.645 53.050 0.241 0.000 0.886 95 N CB 1.735 40.335 38.487 0.189 0.000 1.203 95 N HN 0.638 nan 8.380 nan 0.000 0.496 96 T N -1.677 112.986 114.554 0.181 0.000 2.876 96 T HA 0.600 4.950 4.350 -0.000 0.000 0.289 96 T C -1.220 173.584 174.700 0.175 0.000 1.014 96 T CA -0.619 61.685 62.100 0.340 0.000 0.986 96 T CB 0.734 69.809 68.868 0.345 0.000 1.021 96 T HN 0.251 nan 8.240 nan 0.000 0.458 97 Y N 1.384 121.808 120.300 0.207 0.000 2.331 97 Y HA 0.650 5.200 4.550 -0.000 0.000 0.334 97 Y C 0.070 176.065 175.900 0.158 0.000 0.960 97 Y CA -1.375 56.770 58.100 0.076 0.000 1.130 97 Y CB 1.437 39.755 38.460 -0.236 0.000 1.164 97 Y HN 0.618 nan 8.280 nan 0.000 0.458 98 I N 1.665 122.394 120.570 0.266 0.000 2.648 98 I HA 0.272 4.442 4.170 -0.000 0.000 0.304 98 I C 0.076 176.407 176.117 0.356 0.000 1.009 98 I CA -1.021 60.376 61.300 0.163 0.000 1.114 98 I CB 2.043 39.978 38.000 -0.109 0.000 1.293 98 I HN 0.519 nan 8.210 nan 0.000 0.449 99 S N 4.273 120.169 115.700 0.327 0.000 2.481 99 S HA 0.138 4.608 4.470 -0.000 0.000 0.282 99 S C 1.061 175.660 174.600 -0.001 0.000 1.243 99 S CA 0.241 58.575 58.200 0.224 0.000 1.078 99 S CB 0.913 64.316 63.200 0.338 0.000 0.916 99 S HN 0.732 nan 8.310 nan 0.000 0.495 100 K N 5.007 125.330 120.400 -0.127 0.000 1.978 100 K HA -0.115 4.205 4.320 -0.000 0.000 0.214 100 K C 2.558 179.045 176.600 -0.189 0.000 1.049 100 K CA 2.471 58.668 56.287 -0.150 0.000 0.939 100 K CB -2.041 30.342 32.500 -0.194 0.000 0.721 100 K HN 0.955 nan 8.250 nan 0.000 0.441 101 K N 1.000 121.238 120.400 -0.271 0.000 2.059 101 K HA -0.222 4.098 4.320 -0.000 0.000 0.212 101 K C 2.002 178.282 176.600 -0.534 0.000 1.050 101 K CA 2.096 58.129 56.287 -0.422 0.000 0.927 101 K CB -1.060 31.098 32.500 -0.571 0.000 0.714 101 K HN 0.869 nan 8.250 nan 0.000 0.447 102 H N -0.963 118.011 119.070 -0.161 0.000 2.517 102 H HA 0.491 5.047 4.556 -0.000 0.000 0.282 102 H C 2.351 177.475 175.328 -0.340 0.000 1.023 102 H CA 0.280 56.129 56.048 -0.333 0.000 1.169 102 H CB -0.190 29.279 29.762 -0.489 0.000 1.454 102 H HN 0.553 nan 8.280 nan 0.000 0.556 103 A N 1.686 124.417 122.820 -0.149 0.000 1.944 103 A HA -0.387 3.933 4.320 -0.000 0.000 0.222 103 A C 2.551 180.040 177.584 -0.158 0.000 1.237 103 A CA 3.010 54.966 52.037 -0.135 0.000 0.668 103 A CB -1.019 17.914 19.000 -0.113 0.000 0.830 103 A HN 0.590 nan 8.150 nan 0.000 0.471 104 E N -0.032 120.068 120.200 -0.167 0.000 2.114 104 E HA -0.309 4.041 4.350 -0.000 0.000 0.199 104 E C 1.900 178.408 176.600 -0.154 0.000 1.008 104 E CA 2.121 58.435 56.400 -0.142 0.000 0.810 104 E CB -0.830 28.788 29.700 -0.137 0.000 0.739 104 E HN 0.864 nan 8.360 nan 0.000 0.456 105 K N -0.529 119.701 120.400 -0.285 0.000 2.366 105 K HA 0.023 4.343 4.320 -0.000 0.000 0.198 105 K C 0.233 176.807 176.600 -0.043 0.000 1.044 105 K CA 0.408 56.515 56.287 -0.299 0.000 0.973 105 K CB 0.351 32.271 32.500 -0.967 0.000 0.767 105 K HN 0.278 nan 8.250 nan 0.000 0.475 106 N N 0.122 118.774 118.700 -0.080 0.000 2.725 106 N HA -0.128 4.612 4.740 -0.000 0.000 0.256 106 N C -1.817 173.797 175.510 0.173 0.000 1.087 106 N CA 0.626 53.644 53.050 -0.054 0.000 0.690 106 N CB -1.038 37.520 38.487 0.117 0.000 0.891 106 N HN 0.208 nan 8.380 nan 0.000 0.553 107 W N 1.746 122.957 121.300 -0.147 0.000 2.288 107 W HA 0.450 5.110 4.660 -0.000 0.000 0.325 107 W C 0.352 176.869 176.519 -0.003 0.000 1.019 107 W CA -0.592 56.763 57.345 0.017 0.000 1.403 107 W CB -0.427 29.081 29.460 0.080 0.000 1.226 107 W HN 0.038 nan 8.180 nan 0.000 0.391 108 F N 1.278 121.422 119.950 0.323 0.000 2.370 108 F HA 0.376 4.903 4.527 -0.000 0.000 0.324 108 F C 0.758 176.656 175.800 0.163 0.000 1.116 108 F CA -1.098 57.047 58.000 0.241 0.000 1.123 108 F CB 0.188 39.309 39.000 0.201 0.000 1.238 108 F HN -0.282 nan 8.300 nan 0.000 0.536 109 V N 1.393 121.494 119.914 0.311 0.000 2.555 109 V HA 0.594 4.714 4.120 -0.000 0.000 0.286 109 V C 0.447 176.701 176.094 0.268 0.000 1.044 109 V CA 0.126 62.479 62.300 0.089 0.000 1.026 109 V CB 0.446 32.089 31.823 -0.301 0.000 0.981 109 V HN 0.914 nan 8.190 nan 0.000 0.480 110 G N 4.523 113.438 108.800 0.193 0.000 2.698 110 G HA2 0.696 4.656 3.960 -0.000 0.000 0.293 110 G HA3 0.696 4.656 3.960 -0.000 0.000 0.293 110 G C -1.788 173.141 174.900 0.048 0.000 1.437 110 G CA -0.747 44.446 45.100 0.156 0.000 0.852 110 G HN 0.577 nan 8.290 nan 0.000 0.499 111 L N 0.894 122.084 121.223 -0.055 0.000 2.409 111 L HA 0.480 4.820 4.340 -0.000 0.000 0.272 111 L C 0.177 176.954 176.870 -0.155 0.000 0.980 111 L CA -0.952 53.819 54.840 -0.115 0.000 0.826 111 L CB 2.385 44.353 42.059 -0.151 0.000 1.268 111 L HN 0.377 nan 8.230 nan 0.000 0.407 112 K N 1.699 122.013 120.400 -0.142 0.000 2.258 112 K HA 0.139 4.459 4.320 -0.000 0.000 0.264 112 K C 0.712 177.232 176.600 -0.133 0.000 1.007 112 K CA -0.352 55.859 56.287 -0.127 0.000 0.941 112 K CB 1.005 33.444 32.500 -0.103 0.000 0.966 112 K HN 0.457 nan 8.250 nan 0.000 0.480 113 K N 1.226 121.571 120.400 -0.091 0.000 2.448 113 K HA -0.219 4.101 4.320 -0.000 0.000 0.200 113 K C 0.927 177.539 176.600 0.021 0.000 1.045 113 K CA 1.720 57.985 56.287 -0.036 0.000 0.933 113 K CB -0.284 32.189 32.500 -0.046 0.000 0.755 113 K HN 0.524 nan 8.250 nan 0.000 0.481 114 N N -0.696 117.962 118.700 -0.070 0.000 2.270 114 N HA 0.055 4.795 4.740 -0.000 0.000 0.198 114 N C 0.540 175.884 175.510 -0.277 0.000 1.117 114 N CA 0.462 53.466 53.050 -0.077 0.000 0.845 114 N CB 0.664 39.110 38.487 -0.068 0.000 0.980 114 N HN 0.104 nan 8.380 nan 0.000 0.486 115 G N -0.067 108.362 108.800 -0.618 0.000 2.225 115 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.264 115 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.264 115 G C -0.323 174.338 174.900 -0.399 0.000 1.060 115 G CA 0.369 44.884 45.100 -0.975 0.000 0.833 115 G HN 0.883 nan 8.290 nan 0.000 0.498 116 S N -1.443 114.106 115.700 -0.251 0.000 2.526 116 S HA 0.641 5.111 4.470 -0.000 0.000 0.293 116 S C 0.705 175.243 174.600 -0.104 0.000 1.092 116 S CA -0.351 57.764 58.200 -0.141 0.000 0.980 116 S CB 1.851 64.989 63.200 -0.103 0.000 1.048 116 S HN 1.830 nan 8.310 nan 0.000 0.483 117 C N 2.560 121.823 119.300 -0.062 0.000 2.522 117 C HA 0.204 4.664 4.460 -0.000 0.000 0.394 117 C C 0.422 175.387 174.990 -0.042 0.000 1.359 117 C CA 0.282 59.280 59.018 -0.032 0.000 1.667 117 C CB -1.054 26.685 27.740 -0.003 0.000 2.595 117 C HN 1.018 nan 8.230 nan 0.000 0.604 118 K N 4.309 124.690 120.400 -0.032 0.000 2.450 118 K HA 0.388 4.708 4.320 -0.000 0.000 0.257 118 K C -0.087 176.478 176.600 -0.058 0.000 0.953 118 K CA -0.418 55.840 56.287 -0.049 0.000 0.844 118 K CB 0.580 33.049 32.500 -0.052 0.000 1.103 118 K HN 0.830 nan 8.250 nan 0.000 0.429 119 R N 2.423 122.867 120.500 -0.094 0.000 2.480 119 R HA -0.043 4.297 4.340 -0.000 0.000 0.303 119 R C 1.343 177.476 176.300 -0.278 0.000 0.985 119 R CA 0.539 56.537 56.100 -0.169 0.000 1.051 119 R CB 0.422 30.614 30.300 -0.179 0.000 0.935 119 R HN 1.001 nan 8.270 nan 0.000 0.410 120 G N 5.563 114.131 108.800 -0.387 0.000 2.679 120 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.222 120 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.222 120 G C -0.964 173.375 174.900 -0.935 0.000 1.164 120 G CA 0.700 45.446 45.100 -0.591 0.000 0.769 120 G HN 0.522 nan 8.290 nan 0.000 0.610 121 P HA -0.060 nan 4.420 nan 0.000 0.217 121 P C 1.184 178.365 177.300 -0.198 0.000 1.148 121 P CA 0.970 63.676 63.100 -0.656 0.000 0.828 121 P CB 0.096 31.512 31.700 -0.474 0.000 0.783 122 R N -0.006 120.382 120.500 -0.187 0.000 3.863 122 R HA 0.236 4.576 4.340 -0.000 0.000 0.304 122 R C 0.130 176.422 176.300 -0.013 0.000 1.485 122 R CA 0.146 56.214 56.100 -0.053 0.000 1.355 122 R CB -0.207 30.056 30.300 -0.062 0.000 1.457 122 R HN 0.237 nan 8.270 nan 0.000 0.669 123 T N -1.999 112.587 114.554 0.053 0.000 2.883 123 T HA 0.557 4.907 4.350 -0.000 0.000 0.301 123 T C -0.778 174.070 174.700 0.246 0.000 1.158 123 T CA -0.918 61.227 62.100 0.075 0.000 1.007 123 T CB 2.125 71.080 68.868 0.145 0.000 1.186 123 T HN 0.547 nan 8.240 nan 0.000 0.499 124 H N -1.261 117.856 119.070 0.078 0.000 2.967 124 H HA 0.472 5.028 4.556 -0.000 0.000 0.318 124 H C -0.029 175.197 175.328 -0.170 0.000 1.375 124 H CA -0.984 55.142 56.048 0.129 0.000 1.132 124 H CB 0.031 29.880 29.762 0.144 0.000 1.848 124 H HN 0.416 nan 8.280 nan 0.000 0.524 125 Y N 1.721 122.070 120.300 0.083 0.000 2.102 125 Y HA -0.127 4.423 4.550 -0.000 0.000 0.280 125 Y C 2.528 178.376 175.900 -0.086 0.000 1.178 125 Y CA 3.030 61.062 58.100 -0.113 0.000 1.146 125 Y CB -0.690 37.851 38.460 0.136 0.000 0.968 125 Y HN 0.924 nan 8.280 nan 0.000 0.504 126 G N -0.401 108.589 108.800 0.317 0.000 2.559 126 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.216 126 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.216 126 G C 0.422 175.197 174.900 -0.209 0.000 1.126 126 G CA -0.033 45.132 45.100 0.109 0.000 0.778 126 G HN 0.409 nan 8.290 nan 0.000 0.543 127 Q N 0.076 119.520 119.800 -0.592 0.000 2.314 127 Q HA 0.233 4.573 4.340 -0.000 0.000 0.258 127 Q C 0.354 176.113 176.000 -0.403 0.000 0.954 127 Q CA -0.101 55.392 55.803 -0.516 0.000 0.890 127 Q CB 0.999 29.367 28.738 -0.617 0.000 1.210 127 Q HN 0.214 nan 8.270 nan 0.000 0.410 128 K N 1.022 121.229 120.400 -0.323 0.000 2.505 128 K HA 0.035 4.355 4.320 -0.000 0.000 0.192 128 K C 1.163 177.553 176.600 -0.350 0.000 1.025 128 K CA 0.405 56.491 56.287 -0.335 0.000 1.086 128 K CB 0.183 32.519 32.500 -0.274 0.000 0.840 128 K HN 0.574 nan 8.250 nan 0.000 0.514 129 A N 1.698 124.322 122.820 -0.327 0.000 2.021 129 A HA -0.011 4.309 4.320 -0.000 0.000 0.216 129 A C 1.970 179.370 177.584 -0.307 0.000 1.163 129 A CA 0.465 52.325 52.037 -0.295 0.000 0.676 129 A CB -0.381 18.486 19.000 -0.222 0.000 0.818 129 A HN 0.451 nan 8.150 nan 0.000 0.453 130 I N -2.746 117.655 120.570 -0.282 0.000 3.812 130 I HA 0.339 4.509 4.170 -0.000 0.000 0.320 130 I C -0.516 175.589 176.117 -0.020 0.000 1.276 130 I CA -0.127 61.111 61.300 -0.104 0.000 1.164 130 I CB -0.031 37.789 38.000 -0.300 0.000 1.009 130 I HN -0.035 nan 8.210 nan 0.000 0.431 131 L N 1.999 123.055 121.223 -0.277 0.000 2.257 131 L HA 0.514 4.854 4.340 -0.000 0.000 0.290 131 L C -0.894 175.879 176.870 -0.162 0.000 1.044 131 L CA -0.313 54.419 54.840 -0.181 0.000 0.810 131 L CB 0.679 42.415 42.059 -0.538 0.000 1.193 131 L HN 0.023 nan 8.230 nan 0.000 0.425 132 F N 3.410 123.503 119.950 0.238 0.000 2.618 132 F HA 0.716 5.243 4.527 -0.000 0.000 0.332 132 F C -0.167 175.879 175.800 0.409 0.000 1.061 132 F CA -0.837 57.349 58.000 0.311 0.000 0.974 132 F CB 1.772 40.916 39.000 0.241 0.000 1.310 132 F HN 0.139 nan 8.300 nan 0.000 0.491 133 L N 2.234 123.807 121.223 0.582 0.000 2.476 133 L HA 0.437 4.777 4.340 -0.000 0.000 0.269 133 L C -2.824 174.226 176.870 0.299 0.000 0.965 133 L CA -1.918 53.131 54.840 0.347 0.000 0.845 133 L CB 2.638 44.811 42.059 0.189 0.000 1.259 133 L HN 0.253 nan 8.230 nan 0.000 0.403 134 P HA 0.340 nan 4.420 nan 0.000 0.276 134 P C -1.094 176.279 177.300 0.123 0.000 1.230 134 P CA 0.027 63.231 63.100 0.173 0.000 0.776 134 P CB 0.752 32.533 31.700 0.135 0.000 0.888 135 L N 4.617 125.915 121.223 0.126 0.000 2.371 135 L HA 0.534 4.874 4.340 -0.000 0.000 0.262 135 L C -2.359 174.542 176.870 0.052 0.000 1.006 135 L CA -2.897 51.995 54.840 0.086 0.000 0.818 135 L CB 2.121 44.261 42.059 0.134 0.000 1.354 135 L HN 0.119 nan 8.230 nan 0.000 0.415 136 P HA -0.065 nan 4.420 nan 0.000 0.269 136 P C 0.913 178.204 177.300 -0.014 0.000 1.205 136 P CA -0.156 62.948 63.100 0.006 0.000 0.780 136 P CB 0.598 32.300 31.700 0.003 0.000 0.858 137 V N -0.275 119.625 119.914 -0.023 0.000 2.469 137 V HA -0.140 3.980 4.120 -0.000 0.000 0.251 137 V C 1.204 177.264 176.094 -0.057 0.000 1.064 137 V CA 2.307 64.580 62.300 -0.045 0.000 1.066 137 V CB -0.678 31.124 31.823 -0.035 0.000 0.667 137 V HN 0.780 nan 8.190 nan 0.000 0.461 138 S N 0.000 115.678 115.700 -0.036 0.000 2.498 138 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 138 S CA 0.000 58.182 58.200 -0.031 0.000 1.107 138 S CB 0.000 63.181 63.200 -0.032 0.000 0.593 138 S HN 0.000 nan 8.310 nan 0.000 0.517