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 2oqt_1_B DATA FIRST_RESID 0 DATA SEQUENCE AXNLKQALID NNSIRLGLSA DTWQEAVRLA VQPLIDSKAV TSAYYDAIIA DATA SEQUENCE STEKYGPYYV LXPGXAXPHA EAGLGVNRNA FALITLTKPV TFSDGKEVSV DATA SEQUENCE LLTLAATDPS IHTTVAIPQI VALFELDNAI ERLVACQSPK EVLEXVEESK DATA SEQUENCE D 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.614 177.584 0.050 0.000 1.274 0 A CA 0.000 52.052 52.037 0.025 0.000 0.836 0 A CB 0.000 19.012 19.000 0.020 0.000 0.831 3 L N 4.293 125.466 121.223 -0.083 0.000 1.990 3 L HA -0.024 4.316 4.340 -0.000 0.000 0.213 3 L C 2.220 178.998 176.870 -0.154 0.000 1.072 3 L CA 2.066 56.672 54.840 -0.391 0.000 0.755 3 L CB -0.379 41.328 42.059 -0.585 0.000 0.889 3 L HN 0.620 nan 8.230 nan 0.000 0.432 4 K N -0.876 119.464 120.400 -0.100 0.000 1.991 4 K HA -0.207 4.113 4.320 -0.000 0.000 0.212 4 K C 2.165 178.761 176.600 -0.005 0.000 1.049 4 K CA 1.713 57.968 56.287 -0.053 0.000 0.932 4 K CB -0.308 32.163 32.500 -0.048 0.000 0.717 4 K HN 0.414 nan 8.250 nan 0.000 0.441 5 Q N -0.128 119.681 119.800 0.015 0.000 2.096 5 Q HA -0.111 4.229 4.340 -0.000 0.000 0.204 5 Q C 1.979 178.015 176.000 0.060 0.000 0.982 5 Q CA 1.695 57.519 55.803 0.034 0.000 0.850 5 Q CB -0.407 28.353 28.738 0.037 0.000 0.901 5 Q HN 0.379 nan 8.270 nan 0.000 0.422 6 A N 0.108 122.995 122.820 0.111 0.000 1.930 6 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 6 A C 2.057 179.713 177.584 0.119 0.000 1.175 6 A CA 1.001 53.128 52.037 0.150 0.000 0.627 6 A CB -0.435 18.759 19.000 0.324 0.000 0.815 6 A HN 0.288 nan 8.150 nan 0.000 0.443 7 L N -0.110 121.175 121.223 0.104 0.000 2.046 7 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 7 L C 2.349 179.245 176.870 0.043 0.000 1.077 7 L CA 1.369 56.252 54.840 0.071 0.000 0.747 7 L CB -0.798 41.279 42.059 0.029 0.000 0.896 7 L HN 0.409 nan 8.230 nan 0.000 0.432 8 I N -0.628 119.960 120.570 0.031 0.000 2.054 8 I HA -0.308 3.862 4.170 -0.000 0.000 0.231 8 I C 2.038 178.170 176.117 0.024 0.000 1.052 8 I CA 1.354 62.667 61.300 0.021 0.000 1.320 8 I CB -0.553 37.456 38.000 0.014 0.000 1.063 8 I HN 0.207 nan 8.210 nan 0.000 0.393 9 D N 0.934 121.350 120.400 0.027 0.000 2.315 9 D HA -0.231 4.409 4.640 -0.000 0.000 0.198 9 D C 1.456 177.770 176.300 0.022 0.000 1.010 9 D CA 1.448 55.462 54.000 0.023 0.000 0.911 9 D CB -0.487 40.329 40.800 0.026 0.000 0.897 9 D HN 0.481 nan 8.370 nan 0.000 0.455 10 N N -0.174 118.543 118.700 0.030 0.000 2.220 10 N HA -0.051 4.688 4.740 -0.000 0.000 0.195 10 N C -0.073 175.452 175.510 0.025 0.000 1.123 10 N CA -0.110 52.956 53.050 0.027 0.000 0.874 10 N CB 0.389 38.897 38.487 0.035 0.000 0.995 10 N HN 0.183 nan 8.380 nan 0.000 0.498 11 N N 1.852 120.567 118.700 0.024 0.000 2.699 11 N HA -0.165 4.575 4.740 -0.000 0.000 0.256 11 N C -0.348 175.178 175.510 0.026 0.000 0.993 11 N CA 0.597 53.659 53.050 0.021 0.000 0.759 11 N CB -0.599 37.896 38.487 0.015 0.000 0.906 11 N HN 0.244 nan 8.380 nan 0.000 0.541 12 S N -0.615 115.107 115.700 0.036 0.000 2.601 12 S HA 0.346 4.816 4.470 -0.000 0.000 0.244 12 S C 0.437 175.067 174.600 0.050 0.000 1.001 12 S CA -0.565 57.663 58.200 0.047 0.000 0.984 12 S CB 0.230 63.467 63.200 0.062 0.000 0.842 12 S HN 0.326 nan 8.310 nan 0.000 0.474 13 I N 2.572 123.164 120.570 0.036 0.000 2.353 13 I HA 0.510 4.680 4.170 -0.000 0.000 0.293 13 I C -0.042 176.092 176.117 0.029 0.000 0.992 13 I CA -0.669 60.650 61.300 0.032 0.000 1.268 13 I CB 0.867 38.877 38.000 0.018 0.000 1.387 13 I HN -0.022 nan 8.210 nan 0.000 0.478 14 R N 7.104 127.624 120.500 0.033 0.000 2.500 14 R HA 0.564 4.904 4.340 -0.000 0.000 0.299 14 R C -1.284 175.035 176.300 0.031 0.000 1.038 14 R CA -0.768 55.349 56.100 0.029 0.000 0.903 14 R CB 1.541 31.860 30.300 0.032 0.000 1.177 14 R HN 0.548 nan 8.270 nan 0.000 0.455 15 L N 0.414 121.652 121.223 0.024 0.000 2.334 15 L HA 0.584 4.924 4.340 -0.000 0.000 0.275 15 L C 1.241 178.126 176.870 0.024 0.000 1.036 15 L CA -0.321 54.534 54.840 0.025 0.000 0.807 15 L CB 1.692 43.762 42.059 0.019 0.000 1.231 15 L HN 0.855 nan 8.230 nan 0.000 0.438 16 G N 2.234 111.050 108.800 0.028 0.000 2.176 16 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.252 16 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.252 16 G C 0.035 174.948 174.900 0.023 0.000 1.024 16 G CA -0.314 44.801 45.100 0.024 0.000 0.755 16 G HN 0.382 nan 8.290 nan 0.000 0.507 17 L N -0.218 121.021 121.223 0.028 0.000 2.472 17 L HA 0.551 4.891 4.340 -0.000 0.000 0.260 17 L C 0.960 177.844 176.870 0.023 0.000 1.209 17 L CA 0.135 54.989 54.840 0.024 0.000 0.817 17 L CB 1.277 43.354 42.059 0.029 0.000 1.106 17 L HN 0.255 nan 8.230 nan 0.000 0.479 18 S N 0.058 115.767 115.700 0.015 0.000 2.500 18 S HA 0.830 5.300 4.470 -0.000 0.000 0.301 18 S C -0.948 173.655 174.600 0.005 0.000 1.092 18 S CA -0.437 57.770 58.200 0.011 0.000 1.030 18 S CB 1.622 64.825 63.200 0.005 0.000 1.031 18 S HN 0.699 nan 8.310 nan 0.000 0.483 19 A N 3.312 126.135 122.820 0.006 0.000 2.547 19 A HA 0.606 4.926 4.320 -0.000 0.000 0.297 19 A C -0.395 177.180 177.584 -0.015 0.000 1.056 19 A CA -0.558 51.475 52.037 -0.007 0.000 0.688 19 A CB 1.170 20.173 19.000 0.005 0.000 1.282 19 A HN 0.697 nan 8.150 nan 0.000 0.400 20 D N 0.353 120.730 120.400 -0.039 0.000 2.414 20 D HA 0.084 4.724 4.640 -0.000 0.000 0.237 20 D C 1.289 177.544 176.300 -0.074 0.000 0.975 20 D CA 2.153 56.126 54.000 -0.045 0.000 0.917 20 D CB 0.092 40.862 40.800 -0.049 0.000 1.061 20 D HN 0.766 nan 8.370 nan 0.000 0.480 21 T N -1.510 112.966 114.554 -0.131 0.000 2.874 21 T HA 0.126 4.476 4.350 -0.000 0.000 0.281 21 T C 1.497 176.043 174.700 -0.257 0.000 0.994 21 T CA -0.897 61.060 62.100 -0.239 0.000 1.015 21 T CB 0.987 69.642 68.868 -0.354 0.000 1.028 21 T HN 0.332 nan 8.240 nan 0.000 0.523 22 W N 0.521 121.629 121.300 -0.320 0.000 2.467 22 W HA -0.025 4.635 4.660 0.000 0.000 0.275 22 W C 1.242 177.562 176.519 -0.332 0.000 1.239 22 W CA 0.384 57.358 57.345 -0.618 0.000 1.266 22 W CB -0.914 27.663 29.460 -1.471 0.000 1.112 22 W HN 0.580 nan 8.180 nan 0.000 0.576 23 Q N 1.255 120.538 119.800 -0.862 0.000 2.050 23 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 23 Q C 2.246 178.169 176.000 -0.129 0.000 0.980 23 Q CA 2.070 57.490 55.803 -0.638 0.000 0.840 23 Q CB -0.628 27.595 28.738 -0.858 0.000 0.898 23 Q HN 0.146 nan 8.270 nan 0.000 0.424 24 E N 0.208 120.307 120.200 -0.169 0.000 2.058 24 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 24 E C 1.942 178.541 176.600 -0.001 0.000 0.997 24 E CA 1.291 57.646 56.400 -0.075 0.000 0.801 24 E CB -0.277 29.368 29.700 -0.091 0.000 0.746 24 E HN 0.362 nan 8.360 nan 0.000 0.450 25 A N 0.781 123.621 122.820 0.032 0.000 1.873 25 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 25 A C 2.631 180.318 177.584 0.172 0.000 1.193 25 A CA 1.957 54.059 52.037 0.107 0.000 0.629 25 A CB -0.903 18.186 19.000 0.149 0.000 0.826 25 A HN 0.165 nan 8.150 nan 0.000 0.447 26 V N 0.699 120.772 119.914 0.264 0.000 2.287 26 V HA -0.333 3.787 4.120 -0.000 0.000 0.248 26 V C 2.719 178.964 176.094 0.252 0.000 1.053 26 V CA 2.664 65.156 62.300 0.320 0.000 1.027 26 V CB -1.020 31.085 31.823 0.470 0.000 0.646 26 V HN 0.813 nan 8.190 nan 0.000 0.447 27 R N 0.786 121.400 120.500 0.190 0.000 2.080 27 R HA -0.167 4.173 4.340 -0.000 0.000 0.236 27 R C 2.078 178.325 176.300 -0.088 0.000 1.137 27 R CA 2.090 58.104 56.100 -0.142 0.000 0.943 27 R CB -0.903 29.186 30.300 -0.353 0.000 0.846 27 R HN 0.464 nan 8.270 nan 0.000 0.431 28 L N 0.245 121.456 121.223 -0.020 0.000 2.046 28 L HA -0.040 4.300 4.340 -0.000 0.000 0.208 28 L C 2.734 179.629 176.870 0.042 0.000 1.077 28 L CA 1.275 56.116 54.840 0.001 0.000 0.747 28 L CB -0.744 41.323 42.059 0.013 0.000 0.896 28 L HN 0.465 nan 8.230 nan 0.000 0.432 29 A N -0.366 122.505 122.820 0.085 0.000 1.940 29 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 29 A C 2.243 179.890 177.584 0.104 0.000 1.176 29 A CA 2.030 54.130 52.037 0.105 0.000 0.631 29 A CB -0.683 18.396 19.000 0.132 0.000 0.814 29 A HN 0.253 nan 8.150 nan 0.000 0.446 30 V N -0.923 119.057 119.914 0.111 0.000 2.878 30 V HA -0.145 3.975 4.120 -0.000 0.000 0.250 30 V C 2.481 178.625 176.094 0.083 0.000 1.075 30 V CA 1.678 64.061 62.300 0.139 0.000 1.096 30 V CB -0.488 31.468 31.823 0.222 0.000 0.724 30 V HN 0.616 nan 8.190 nan 0.000 0.467 31 Q N 1.072 120.887 119.800 0.025 0.000 2.096 31 Q HA -0.198 4.142 4.340 -0.000 0.000 0.208 31 Q C -0.273 175.737 176.000 0.017 0.000 0.993 31 Q CA 2.617 58.417 55.803 -0.005 0.000 0.862 31 Q CB -1.528 27.189 28.738 -0.035 0.000 0.915 31 Q HN 0.446 nan 8.270 nan 0.000 0.416 32 P HA -0.123 nan 4.420 nan 0.000 0.221 32 P C 0.643 177.962 177.300 0.031 0.000 1.145 32 P CA 0.873 63.992 63.100 0.031 0.000 0.795 32 P CB 0.060 31.785 31.700 0.042 0.000 0.775 33 L N -1.742 119.505 121.223 0.040 0.000 2.375 33 L HA 0.080 4.420 4.340 -0.000 0.000 0.215 33 L C 2.136 179.018 176.870 0.020 0.000 1.108 33 L CA 0.955 55.810 54.840 0.025 0.000 0.830 33 L CB -1.011 41.063 42.059 0.025 0.000 0.959 33 L HN -0.068 nan 8.230 nan 0.000 0.457 34 I N -0.474 120.117 120.570 0.034 0.000 2.252 34 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 34 I C 1.679 177.804 176.117 0.014 0.000 1.102 34 I CA 0.977 62.294 61.300 0.028 0.000 1.385 34 I CB -0.218 37.799 38.000 0.029 0.000 1.064 34 I HN 0.208 nan 8.210 nan 0.000 0.414 35 D N 0.365 120.772 120.400 0.011 0.000 2.224 35 D HA -0.099 4.541 4.640 -0.000 0.000 0.205 35 D C 2.197 178.502 176.300 0.007 0.000 0.965 35 D CA 1.411 55.415 54.000 0.007 0.000 0.852 35 D CB -0.204 40.599 40.800 0.006 0.000 0.947 35 D HN 0.333 nan 8.370 nan 0.000 0.494 36 S N 0.981 116.685 115.700 0.008 0.000 2.607 36 S HA -0.079 4.391 4.470 -0.000 0.000 0.224 36 S C 1.117 175.717 174.600 -0.001 0.000 0.969 36 S CA 0.019 58.222 58.200 0.004 0.000 0.927 36 S CB -0.500 62.703 63.200 0.005 0.000 0.772 36 S HN 0.358 nan 8.310 nan 0.000 0.533 37 K N -0.216 120.185 120.400 0.001 0.000 2.905 37 K HA -0.344 3.976 4.320 -0.000 0.000 0.256 37 K C 1.117 177.709 176.600 -0.013 0.000 1.008 37 K CA 0.917 57.203 56.287 -0.000 0.000 0.752 37 K CB -2.748 29.754 32.500 0.003 0.000 1.216 37 K HN 0.537 nan 8.250 nan 0.000 0.479 38 A N 0.952 123.758 122.820 -0.024 0.000 1.958 38 A HA -0.044 4.276 4.320 -0.000 0.000 0.221 38 A C 1.487 179.022 177.584 -0.081 0.000 1.178 38 A CA 1.925 53.931 52.037 -0.052 0.000 0.642 38 A CB -0.323 18.642 19.000 -0.059 0.000 0.816 38 A HN 0.957 nan 8.150 nan 0.000 0.453 39 V N -5.187 114.690 119.914 -0.061 0.000 3.167 39 V HA 0.790 4.910 4.120 -0.000 0.000 0.310 39 V C -0.392 175.720 176.094 0.029 0.000 1.207 39 V CA -0.275 61.989 62.300 -0.059 0.000 1.059 39 V CB 1.552 33.282 31.823 -0.154 0.000 1.079 39 V HN 0.171 nan 8.190 nan 0.000 0.446 40 T N 0.627 115.228 114.554 0.080 0.000 2.938 40 T HA 0.402 4.752 4.350 -0.000 0.000 0.285 40 T C 1.220 176.018 174.700 0.164 0.000 1.028 40 T CA 0.203 62.363 62.100 0.099 0.000 1.005 40 T CB 1.393 70.312 68.868 0.084 0.000 1.157 40 T HN 1.396 nan 8.240 nan 0.000 0.550 41 S N 0.267 116.055 115.700 0.147 0.000 2.465 41 S HA -0.118 4.352 4.470 -0.000 0.000 0.241 41 S C 2.138 176.883 174.600 0.240 0.000 1.000 41 S CA 0.874 59.197 58.200 0.205 0.000 0.964 41 S CB -0.786 62.505 63.200 0.151 0.000 0.763 41 S HN 0.758 nan 8.310 nan 0.000 0.512 42 A N 0.802 123.730 122.820 0.181 0.000 1.877 42 A HA -0.020 4.300 4.320 -0.000 0.000 0.216 42 A C 1.997 179.685 177.584 0.174 0.000 1.186 42 A CA 1.473 53.600 52.037 0.150 0.000 0.620 42 A CB -1.358 17.717 19.000 0.125 0.000 0.822 42 A HN 0.648 nan 8.150 nan 0.000 0.443 43 Y N -0.920 119.437 120.300 0.094 0.000 2.114 43 Y HA -0.314 4.236 4.550 -0.000 0.000 0.282 43 Y C 2.258 178.227 175.900 0.116 0.000 1.165 43 Y CA 2.052 60.208 58.100 0.093 0.000 1.148 43 Y CB -0.799 37.714 38.460 0.089 0.000 0.972 43 Y HN 0.500 nan 8.280 nan 0.000 0.504 44 Y N 1.332 121.695 120.300 0.105 0.000 2.102 44 Y HA -0.324 4.226 4.550 -0.000 0.000 0.280 44 Y C 2.088 177.988 175.900 0.001 0.000 1.178 44 Y CA 2.228 60.348 58.100 0.034 0.000 1.146 44 Y CB -0.808 37.693 38.460 0.068 0.000 0.968 44 Y HN 0.202 nan 8.280 nan 0.000 0.504 45 D N 0.345 120.600 120.400 -0.242 0.000 2.084 45 D HA -0.187 4.453 4.640 -0.000 0.000 0.194 45 D C 2.431 178.607 176.300 -0.207 0.000 0.990 45 D CA 1.660 55.483 54.000 -0.296 0.000 0.826 45 D CB -0.947 39.803 40.800 -0.082 0.000 0.971 45 D HN 0.473 nan 8.370 nan 0.000 0.453 46 A N 1.334 124.079 122.820 -0.124 0.000 1.896 46 A HA -0.248 4.072 4.320 -0.000 0.000 0.220 46 A C 2.438 179.939 177.584 -0.137 0.000 1.206 46 A CA 1.762 53.736 52.037 -0.105 0.000 0.647 46 A CB -1.057 17.886 19.000 -0.096 0.000 0.828 46 A HN 0.268 nan 8.150 nan 0.000 0.455 47 I N -0.306 120.109 120.570 -0.258 0.000 2.226 47 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 47 I C 2.265 178.377 176.117 -0.008 0.000 1.100 47 I CA 0.983 62.187 61.300 -0.160 0.000 1.374 47 I CB -0.434 37.435 38.000 -0.218 0.000 1.057 47 I HN 0.274 nan 8.210 nan 0.000 0.413 48 I N 1.320 121.810 120.570 -0.133 0.000 2.179 48 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 48 I C 2.931 179.084 176.117 0.061 0.000 1.088 48 I CA 1.767 63.052 61.300 -0.025 0.000 1.357 48 I CB -1.446 36.380 38.000 -0.290 0.000 1.051 48 I HN 0.202 nan 8.210 nan 0.000 0.409 49 A N 0.699 123.512 122.820 -0.012 0.000 1.883 49 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 49 A C 2.519 180.146 177.584 0.071 0.000 1.186 49 A CA 2.373 54.421 52.037 0.019 0.000 0.624 49 A CB -0.847 18.148 19.000 -0.008 0.000 0.822 49 A HN 0.473 nan 8.150 nan 0.000 0.444 50 S N -0.306 115.474 115.700 0.133 0.000 2.453 50 S HA -0.086 4.384 4.470 -0.000 0.000 0.231 50 S C 1.849 176.665 174.600 0.360 0.000 1.005 50 S CA 1.490 59.863 58.200 0.288 0.000 0.949 50 S CB -0.466 62.964 63.200 0.382 0.000 0.774 50 S HN 0.731 nan 8.310 nan 0.000 0.510 51 T N 2.211 116.912 114.554 0.245 0.000 2.857 51 T HA -0.017 4.333 4.350 -0.000 0.000 0.266 51 T C 1.644 176.367 174.700 0.039 0.000 1.048 51 T CA 1.052 63.206 62.100 0.091 0.000 1.139 51 T CB -0.184 68.656 68.868 -0.047 0.000 0.874 51 T HN 0.468 nan 8.240 nan 0.000 0.455 52 E N 0.928 121.193 120.200 0.109 0.000 2.076 52 E HA -0.034 4.316 4.350 -0.000 0.000 0.190 52 E C 2.163 178.758 176.600 -0.009 0.000 0.979 52 E CA 0.719 57.164 56.400 0.075 0.000 0.807 52 E CB -0.075 29.693 29.700 0.114 0.000 0.761 52 E HN 0.272 nan 8.360 nan 0.000 0.454 53 K N 0.380 120.747 120.400 -0.055 0.000 2.034 53 K HA -0.220 4.100 4.320 -0.000 0.000 0.214 53 K C 1.310 177.703 176.600 -0.345 0.000 1.051 53 K CA 1.759 57.894 56.287 -0.254 0.000 0.931 53 K CB -0.289 31.988 32.500 -0.371 0.000 0.715 53 K HN 0.186 nan 8.250 nan 0.000 0.446 54 Y N -1.249 119.057 120.300 0.011 0.000 2.535 54 Y HA 0.348 4.898 4.550 0.001 0.000 0.266 54 Y C 1.051 176.952 175.900 0.002 0.000 1.088 54 Y CA 0.462 58.556 58.100 -0.010 0.000 1.285 54 Y CB 1.016 39.424 38.460 -0.086 0.000 1.166 54 Y HN 0.351 nan 8.280 nan 0.000 0.525 55 G N 0.599 109.468 108.800 0.115 0.000 2.525 55 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.685 55 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.685 55 G C -2.781 171.983 174.900 -0.227 0.000 1.290 55 G CA -0.877 44.193 45.100 -0.049 0.000 0.915 55 G HN -0.129 nan 8.290 nan 0.000 0.548 56 P HA 0.154 nan 4.420 nan 0.000 0.231 56 P C 0.757 177.542 177.300 -0.859 0.000 1.756 56 P CA 0.134 62.718 63.100 -0.861 0.000 0.990 56 P CB -1.047 30.238 31.700 -0.692 0.000 1.973 57 Y N -0.323 119.549 120.300 -0.715 0.000 2.439 57 Y HA -0.091 4.459 4.550 -0.000 0.000 0.292 57 Y C 1.633 177.339 175.900 -0.323 0.000 1.130 57 Y CA 0.253 58.110 58.100 -0.404 0.000 1.254 57 Y CB -1.603 36.701 38.460 -0.260 0.000 1.000 57 Y HN 0.141 nan 8.280 nan 0.000 0.554 58 Y N -1.243 118.719 120.300 -0.563 0.000 2.524 58 Y HA 0.602 5.152 4.550 -0.000 0.000 0.266 58 Y C -0.308 175.376 175.900 -0.360 0.000 1.180 58 Y CA -1.024 56.875 58.100 -0.336 0.000 1.244 58 Y CB -0.404 37.816 38.460 -0.401 0.000 1.125 58 Y HN -0.116 nan 8.280 nan 0.000 0.524 59 V N 5.819 125.456 119.914 -0.461 0.000 2.221 59 V HA 0.154 4.274 4.120 -0.000 0.000 0.258 59 V C 0.226 176.171 176.094 -0.249 0.000 1.179 59 V CA -0.830 61.239 62.300 -0.386 0.000 1.022 59 V CB -0.388 31.079 31.823 -0.594 0.000 1.228 59 V HN 0.387 nan 8.190 nan 0.000 0.487 68 H N -0.085 118.655 119.070 -0.549 0.000 2.948 68 H HA 0.940 5.496 4.556 0.000 0.000 0.315 68 H C -1.745 173.503 175.328 -0.134 0.000 1.360 68 H CA -0.648 55.284 56.048 -0.193 0.000 1.125 68 H CB 1.084 30.750 29.762 -0.160 0.000 1.844 68 H HN 0.667 nan 8.280 nan 0.000 0.529 69 A N 0.069 122.829 122.820 -0.100 0.000 2.534 69 A HA 0.413 4.733 4.320 -0.000 0.000 0.300 69 A C -0.998 176.712 177.584 0.210 0.000 1.223 69 A CA -0.730 51.273 52.037 -0.057 0.000 0.666 69 A CB 0.315 19.164 19.000 -0.252 0.000 1.316 69 A HN 0.747 nan 8.150 nan 0.000 0.468 70 E N 0.818 121.114 120.200 0.159 0.000 2.875 70 E HA 0.025 4.375 4.350 -0.000 0.000 0.268 70 E C 0.513 177.279 176.600 0.278 0.000 0.799 70 E CA 0.481 56.995 56.400 0.190 0.000 1.007 70 E CB -0.629 29.148 29.700 0.127 0.000 0.779 70 E HN 0.939 nan 8.360 nan 0.000 0.463 71 A N 3.793 126.793 122.820 0.300 0.000 2.901 71 A HA 0.312 4.632 4.320 -0.000 0.000 0.289 71 A C 1.453 179.120 177.584 0.138 0.000 1.779 71 A CA 0.590 52.785 52.037 0.262 0.000 1.352 71 A CB -0.696 18.369 19.000 0.109 0.000 1.008 71 A HN 0.879 nan 8.150 nan 0.000 0.596 72 G N 0.503 109.400 108.800 0.162 0.000 2.198 72 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.156 72 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.156 72 G C -0.111 174.858 174.900 0.115 0.000 1.012 72 G CA -0.059 45.095 45.100 0.090 0.000 0.692 72 G HN 1.051 nan 8.290 nan 0.000 0.492 73 L N 1.773 123.105 121.223 0.181 0.000 2.389 73 L HA 0.638 4.978 4.340 -0.000 0.000 0.265 73 L C 1.348 178.353 176.870 0.225 0.000 1.167 73 L CA 0.867 55.804 54.840 0.161 0.000 1.045 73 L CB -0.048 42.088 42.059 0.128 0.000 1.351 73 L HN 1.229 nan 8.230 nan 0.000 0.419 74 G N 2.353 111.252 108.800 0.165 0.000 2.231 74 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.206 74 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.206 74 G C 0.104 175.048 174.900 0.073 0.000 0.996 74 G CA -0.096 45.103 45.100 0.164 0.000 0.645 74 G HN 0.403 nan 8.290 nan 0.000 0.498 75 V N 1.775 121.692 119.914 0.005 0.000 2.775 75 V HA 0.495 4.615 4.120 -0.000 0.000 0.299 75 V C 0.995 177.046 176.094 -0.072 0.000 1.062 75 V CA 0.858 63.064 62.300 -0.157 0.000 1.063 75 V CB 1.551 33.241 31.823 -0.222 0.000 0.994 75 V HN 0.703 nan 8.190 nan 0.000 0.483 76 N N 1.827 120.475 118.700 -0.086 0.000 2.082 76 N HA 0.208 4.948 4.740 -0.000 0.000 0.228 76 N C -0.058 175.416 175.510 -0.059 0.000 1.341 76 N CA -0.472 52.547 53.050 -0.051 0.000 0.873 76 N CB 0.658 39.128 38.487 -0.028 0.000 1.137 76 N HN 0.578 nan 8.380 nan 0.000 0.505 77 R N -0.355 120.091 120.500 -0.089 0.000 2.680 77 R HA 0.367 4.707 4.340 -0.000 0.000 0.269 77 R C -1.599 174.627 176.300 -0.123 0.000 1.026 77 R CA -0.654 55.395 56.100 -0.085 0.000 0.889 77 R CB 1.316 31.576 30.300 -0.066 0.000 1.241 77 R HN 0.140 nan 8.270 nan 0.000 0.463 78 N N 0.582 119.217 118.700 -0.109 0.000 2.442 78 N HA 0.445 5.184 4.740 -0.000 0.000 0.265 78 N C -1.203 174.199 175.510 -0.179 0.000 1.138 78 N CA 0.110 53.068 53.050 -0.153 0.000 0.956 78 N CB 1.449 39.867 38.487 -0.116 0.000 1.067 78 N HN 0.509 nan 8.380 nan 0.000 0.474 79 A N 2.297 124.945 122.820 -0.287 0.000 2.612 79 A HA 0.704 5.024 4.320 -0.000 0.000 0.293 79 A C -1.809 175.534 177.584 -0.400 0.000 1.075 79 A CA -0.588 51.307 52.037 -0.236 0.000 0.680 79 A CB 0.975 19.905 19.000 -0.115 0.000 1.279 79 A HN 0.493 nan 8.150 nan 0.000 0.411 80 F N 0.073 120.027 119.950 0.007 0.000 2.551 80 F HA 0.773 5.300 4.527 -0.000 0.000 0.316 80 F C 0.569 176.384 175.800 0.024 0.000 1.089 80 F CA -0.014 57.998 58.000 0.021 0.000 0.915 80 F CB 2.518 41.530 39.000 0.020 0.000 1.186 80 F HN 0.892 nan 8.300 nan 0.000 0.456 81 A N 2.766 125.725 122.820 0.231 0.000 2.423 81 A HA 0.925 5.245 4.320 -0.000 0.000 0.304 81 A C -2.161 175.517 177.584 0.156 0.000 1.104 81 A CA -0.711 51.420 52.037 0.157 0.000 0.757 81 A CB 1.947 21.014 19.000 0.113 0.000 1.313 81 A HN 0.726 nan 8.150 nan 0.000 0.423 82 L N 1.969 123.259 121.223 0.112 0.000 2.470 82 L HA 0.828 5.168 4.340 -0.000 0.000 0.268 82 L C -1.009 175.913 176.870 0.087 0.000 0.964 82 L CA -0.722 54.182 54.840 0.106 0.000 0.839 82 L CB 1.119 43.224 42.059 0.077 0.000 1.276 82 L HN 0.888 nan 8.230 nan 0.000 0.403 83 I N 0.626 121.258 120.570 0.102 0.000 2.785 83 I HA 0.845 5.015 4.170 -0.000 0.000 0.302 83 I C -0.701 175.474 176.117 0.096 0.000 1.069 83 I CA -0.339 61.013 61.300 0.086 0.000 1.045 83 I CB 2.634 40.683 38.000 0.081 0.000 1.236 83 I HN 0.576 nan 8.210 nan 0.000 0.429 84 T N 5.564 120.164 114.554 0.076 0.000 2.841 84 T HA 0.623 4.973 4.350 -0.000 0.000 0.283 84 T C -0.366 174.374 174.700 0.066 0.000 1.000 84 T CA -0.477 61.668 62.100 0.076 0.000 0.977 84 T CB 1.400 70.302 68.868 0.057 0.000 0.979 84 T HN 0.426 nan 8.240 nan 0.000 0.446 85 L N 1.355 122.621 121.223 0.072 0.000 2.358 85 L HA 0.518 4.858 4.340 -0.000 0.000 0.268 85 L C 1.353 178.252 176.870 0.049 0.000 1.032 85 L CA -0.717 54.160 54.840 0.061 0.000 0.805 85 L CB 1.365 43.467 42.059 0.073 0.000 1.253 85 L HN 0.568 nan 8.230 nan 0.000 0.452 86 T N 0.902 115.479 114.554 0.038 0.000 3.244 86 T HA 0.184 4.534 4.350 -0.000 0.000 0.254 86 T C -0.626 174.092 174.700 0.030 0.000 1.024 86 T CA -0.188 61.931 62.100 0.031 0.000 0.920 86 T CB -0.610 68.271 68.868 0.023 0.000 1.042 86 T HN 0.643 nan 8.240 nan 0.000 0.572 87 K N 0.318 120.741 120.400 0.037 0.000 2.890 87 K HA 0.158 4.478 4.320 -0.000 0.000 0.327 87 K C -3.480 173.148 176.600 0.048 0.000 1.257 87 K CA -1.310 54.999 56.287 0.037 0.000 1.036 87 K CB -0.667 31.849 32.500 0.027 0.000 1.344 87 K HN -0.177 nan 8.250 nan 0.000 0.425 88 P HA 0.105 nan 4.420 nan 0.000 0.271 88 P C -0.469 176.875 177.300 0.073 0.000 1.238 88 P CA -0.512 62.632 63.100 0.074 0.000 0.794 88 P CB 0.683 32.427 31.700 0.073 0.000 0.959 89 V N 0.115 120.089 119.914 0.100 0.000 3.046 89 V HA 0.439 4.559 4.120 -0.000 0.000 0.316 89 V C 0.161 176.328 176.094 0.122 0.000 1.104 89 V CA -0.403 61.948 62.300 0.085 0.000 1.006 89 V CB 2.240 34.101 31.823 0.063 0.000 1.058 89 V HN 0.551 nan 8.190 nan 0.000 0.440 90 T N 2.875 117.483 114.554 0.090 0.000 2.791 90 T HA 0.574 4.924 4.350 -0.000 0.000 0.288 90 T C -0.601 174.174 174.700 0.125 0.000 0.999 90 T CA -0.012 62.165 62.100 0.128 0.000 0.952 90 T CB 0.366 69.290 68.868 0.093 0.000 0.938 90 T HN 0.273 nan 8.240 nan 0.000 0.444 91 F N 1.757 121.729 119.950 0.037 0.000 2.378 91 F HA 0.203 4.730 4.527 0.001 0.000 0.319 91 F C 2.101 177.810 175.800 -0.152 0.000 1.155 91 F CA -0.355 57.536 58.000 -0.183 0.000 1.157 91 F CB 0.871 39.656 39.000 -0.358 0.000 1.252 91 F HN 0.609 nan 8.300 nan 0.000 0.550 92 S N -0.691 114.956 115.700 -0.090 0.000 2.626 92 S HA -0.167 4.303 4.470 -0.000 0.000 0.245 92 S C 0.669 175.264 174.600 -0.008 0.000 0.973 92 S CA 1.066 59.265 58.200 -0.002 0.000 0.959 92 S CB -0.796 62.397 63.200 -0.012 0.000 0.762 92 S HN 0.733 nan 8.310 nan 0.000 0.539 93 D N -0.938 119.453 120.400 -0.016 0.000 2.469 93 D HA 0.250 4.890 4.640 -0.000 0.000 0.213 93 D C 1.209 177.510 176.300 0.001 0.000 1.135 93 D CA 0.357 54.344 54.000 -0.021 0.000 0.834 93 D CB -0.375 40.389 40.800 -0.060 0.000 1.009 93 D HN 0.506 nan 8.370 nan 0.000 0.507 94 G N 0.764 109.582 108.800 0.030 0.000 2.131 94 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.223 94 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.223 94 G C -0.074 174.849 174.900 0.039 0.000 0.990 94 G CA -0.178 44.944 45.100 0.037 0.000 0.671 94 G HN 0.364 nan 8.290 nan 0.000 0.521 95 K N 0.983 121.411 120.400 0.046 0.000 2.201 95 K HA 0.383 4.703 4.320 -0.000 0.000 0.278 95 K C -0.036 176.629 176.600 0.108 0.000 1.027 95 K CA -0.573 55.736 56.287 0.037 0.000 0.909 95 K CB 1.020 33.499 32.500 -0.035 0.000 1.062 95 K HN 0.189 nan 8.250 nan 0.000 0.465 96 E N 2.209 122.459 120.200 0.083 0.000 2.313 96 E HA 0.180 4.530 4.350 -0.000 0.000 0.276 96 E C -0.549 176.121 176.600 0.117 0.000 1.031 96 E CA -0.400 56.066 56.400 0.109 0.000 0.857 96 E CB 1.647 31.390 29.700 0.071 0.000 1.040 96 E HN 0.157 nan 8.360 nan 0.000 0.408 97 V N 2.418 122.441 119.914 0.181 0.000 2.483 97 V HA 0.113 4.233 4.120 -0.000 0.000 0.297 97 V C 0.595 176.781 176.094 0.153 0.000 1.027 97 V CA -0.370 62.032 62.300 0.170 0.000 0.855 97 V CB 1.749 33.750 31.823 0.297 0.000 0.995 97 V HN 0.677 nan 8.190 nan 0.000 0.424 98 S N 2.589 118.360 115.700 0.118 0.000 2.505 98 S HA 0.227 4.697 4.470 -0.000 0.000 0.216 98 S C 0.245 174.922 174.600 0.129 0.000 1.018 98 S CA -0.042 58.225 58.200 0.112 0.000 0.911 98 S CB 0.762 64.018 63.200 0.093 0.000 0.818 98 S HN 0.485 nan 8.310 nan 0.000 0.497 99 V N 2.567 122.569 119.914 0.147 0.000 2.531 99 V HA 0.571 4.691 4.120 -0.000 0.000 0.301 99 V C -1.243 174.956 176.094 0.174 0.000 1.034 99 V CA -0.761 61.653 62.300 0.190 0.000 0.865 99 V CB 1.512 33.531 31.823 0.327 0.000 0.995 99 V HN 0.153 nan 8.190 nan 0.000 0.424 100 L N 5.439 126.769 121.223 0.178 0.000 2.372 100 L HA 0.582 4.922 4.340 -0.000 0.000 0.274 100 L C -0.575 176.396 176.870 0.168 0.000 0.988 100 L CA -0.047 54.886 54.840 0.156 0.000 0.833 100 L CB 1.806 43.961 42.059 0.161 0.000 1.236 100 L HN 0.564 nan 8.230 nan 0.000 0.410 101 L N 3.217 124.547 121.223 0.179 0.000 2.356 101 L HA 0.475 4.815 4.340 -0.000 0.000 0.264 101 L C -0.278 176.699 176.870 0.179 0.000 1.029 101 L CA -0.119 54.847 54.840 0.210 0.000 0.897 101 L CB 0.950 43.190 42.059 0.301 0.000 1.256 101 L HN 0.621 nan 8.230 nan 0.000 0.444 102 T N 4.964 119.613 114.554 0.159 0.000 2.870 102 T HA 0.209 4.559 4.350 -0.000 0.000 0.300 102 T C -0.159 174.643 174.700 0.170 0.000 0.989 102 T CA 0.159 62.342 62.100 0.139 0.000 1.139 102 T CB 0.894 69.848 68.868 0.143 0.000 0.920 102 T HN 0.411 nan 8.240 nan 0.000 0.537 103 L N 2.802 124.088 121.223 0.105 0.000 2.329 103 L HA 0.752 5.092 4.340 -0.000 0.000 0.279 103 L C -0.696 176.149 176.870 -0.042 0.000 1.014 103 L CA -0.814 53.980 54.840 -0.076 0.000 0.814 103 L CB 1.109 43.117 42.059 -0.083 0.000 1.257 103 L HN 0.745 nan 8.230 nan 0.000 0.424 104 A N 4.290 126.970 122.820 -0.232 0.000 2.402 104 A HA 0.848 5.168 4.320 -0.000 0.000 0.291 104 A C -1.198 176.257 177.584 -0.215 0.000 1.051 104 A CA -0.232 51.649 52.037 -0.259 0.000 0.716 104 A CB 1.565 20.288 19.000 -0.462 0.000 1.223 104 A HN 0.895 nan 8.150 nan 0.000 0.425 105 A N 1.711 124.495 122.820 -0.059 0.000 2.398 105 A HA 0.659 4.979 4.320 -0.000 0.000 0.301 105 A C 0.616 178.183 177.584 -0.028 0.000 1.041 105 A CA 0.145 52.160 52.037 -0.035 0.000 0.711 105 A CB 0.721 19.743 19.000 0.037 0.000 1.240 105 A HN 1.663 nan 8.150 nan 0.000 0.420 106 T N -1.465 113.053 114.554 -0.060 0.000 3.400 106 T HA 0.261 4.611 4.350 -0.000 0.000 0.254 106 T C -0.104 174.571 174.700 -0.042 0.000 1.153 106 T CA 0.964 63.039 62.100 -0.041 0.000 1.012 106 T CB -0.661 68.181 68.868 -0.043 0.000 0.994 106 T HN 0.697 nan 8.240 nan 0.000 0.555 107 D N 0.137 120.494 120.400 -0.072 0.000 2.711 107 D HA 0.254 4.894 4.640 -0.000 0.000 0.204 107 D C -2.712 173.437 176.300 -0.251 0.000 1.257 107 D CA -1.581 52.354 54.000 -0.109 0.000 0.808 107 D CB 1.725 42.476 40.800 -0.081 0.000 1.780 107 D HN -0.193 nan 8.370 nan 0.000 0.537 108 P HA -0.008 nan 4.420 nan 0.000 0.231 108 P C 1.249 178.298 177.300 -0.420 0.000 1.168 108 P CA 0.599 63.337 63.100 -0.603 0.000 0.779 108 P CB 0.119 31.675 31.700 -0.241 0.000 0.844 109 S N 0.135 115.707 115.700 -0.212 0.000 2.402 109 S HA -0.186 4.284 4.470 -0.000 0.000 0.233 109 S C 1.935 176.469 174.600 -0.109 0.000 1.030 109 S CA 1.168 59.296 58.200 -0.119 0.000 1.003 109 S CB -1.759 61.397 63.200 -0.074 0.000 0.813 109 S HN 0.095 nan 8.310 nan 0.000 0.477 110 I N 1.645 122.125 120.570 -0.151 0.000 2.286 110 I HA -0.187 3.983 4.170 -0.000 0.000 0.248 110 I C 2.706 178.826 176.117 0.006 0.000 1.115 110 I CA 1.430 62.686 61.300 -0.074 0.000 1.392 110 I CB -0.686 37.269 38.000 -0.075 0.000 1.065 110 I HN 0.294 nan 8.210 nan 0.000 0.418 111 H N -0.098 118.957 119.070 -0.024 0.000 2.325 111 H HA -0.217 4.339 4.556 -0.000 0.000 0.293 111 H C 2.464 177.779 175.328 -0.022 0.000 1.106 111 H CA 2.166 58.182 56.048 -0.052 0.000 1.247 111 H CB -0.959 28.753 29.762 -0.083 0.000 1.359 111 H HN 0.235 nan 8.280 nan 0.000 0.488 112 T N -0.402 114.223 114.554 0.119 0.000 3.009 112 T HA -0.047 4.303 4.350 -0.000 0.000 0.258 112 T C 2.043 176.775 174.700 0.053 0.000 1.063 112 T CA 1.457 63.601 62.100 0.074 0.000 1.139 112 T CB -0.097 68.805 68.868 0.056 0.000 0.890 112 T HN 0.686 nan 8.240 nan 0.000 0.471 113 T N -1.279 113.300 114.554 0.042 0.000 3.031 113 T HA 0.142 4.492 4.350 -0.000 0.000 0.254 113 T C 1.721 176.449 174.700 0.046 0.000 1.060 113 T CA 0.728 62.847 62.100 0.033 0.000 1.135 113 T CB -0.120 68.757 68.868 0.016 0.000 0.896 113 T HN 0.199 nan 8.240 nan 0.000 0.472 114 V N 1.034 120.987 119.914 0.065 0.000 3.001 114 V HA 0.470 4.590 4.120 -0.000 0.000 0.228 114 V C 3.048 179.234 176.094 0.153 0.000 1.204 114 V CA 0.411 62.766 62.300 0.091 0.000 1.247 114 V CB -0.983 30.889 31.823 0.082 0.000 1.093 114 V HN 0.498 nan 8.190 nan 0.000 0.504 115 A N 0.871 123.811 122.820 0.199 0.000 1.834 115 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 115 A C 2.155 179.894 177.584 0.258 0.000 1.203 115 A CA 2.267 54.517 52.037 0.356 0.000 0.621 115 A CB -0.790 18.346 19.000 0.228 0.000 0.841 115 A HN 0.430 nan 8.150 nan 0.000 0.446 116 I N 0.342 121.001 120.570 0.148 0.000 2.151 116 I HA -0.211 3.959 4.170 -0.000 0.000 0.243 116 I C -0.515 175.652 176.117 0.083 0.000 1.080 116 I CA 1.863 63.220 61.300 0.095 0.000 1.339 116 I CB -1.559 36.474 38.000 0.054 0.000 1.039 116 I HN 0.264 nan 8.210 nan 0.000 0.409 117 P HA -0.174 nan 4.420 nan 0.000 0.216 117 P C 1.432 178.750 177.300 0.030 0.000 1.150 117 P CA 1.397 64.526 63.100 0.048 0.000 0.837 117 P CB -0.143 31.581 31.700 0.040 0.000 0.786 118 Q N -0.793 119.017 119.800 0.016 0.000 2.170 118 Q HA -0.100 4.240 4.340 -0.000 0.000 0.203 118 Q C 2.179 178.131 176.000 -0.080 0.000 0.976 118 Q CA 1.087 56.856 55.803 -0.057 0.000 0.858 118 Q CB -0.580 28.083 28.738 -0.126 0.000 0.907 118 Q HN 0.341 nan 8.270 nan 0.000 0.433 119 I N 0.006 120.568 120.570 -0.014 0.000 2.233 119 I HA -0.208 3.962 4.170 -0.000 0.000 0.243 119 I C 2.245 178.469 176.117 0.177 0.000 1.093 119 I CA 0.693 62.042 61.300 0.082 0.000 1.380 119 I CB -0.233 37.867 38.000 0.167 0.000 1.067 119 I HN -0.002 nan 8.210 nan 0.000 0.413 120 V N 1.314 121.305 119.914 0.128 0.000 2.295 120 V HA -0.314 3.806 4.120 -0.000 0.000 0.246 120 V C 2.808 178.957 176.094 0.091 0.000 1.049 120 V CA 1.970 64.349 62.300 0.130 0.000 1.024 120 V CB -1.121 30.748 31.823 0.077 0.000 0.648 120 V HN 0.497 nan 8.190 nan 0.000 0.447 121 A N -0.021 122.819 122.820 0.033 0.000 1.927 121 A HA -0.287 4.033 4.320 -0.000 0.000 0.220 121 A C 2.206 179.767 177.584 -0.038 0.000 1.185 121 A CA 2.554 54.588 52.037 -0.005 0.000 0.639 121 A CB -0.649 18.334 19.000 -0.028 0.000 0.820 121 A HN 0.503 nan 8.150 nan 0.000 0.451 122 L N -1.759 119.413 121.223 -0.085 0.000 2.005 122 L HA -0.009 4.331 4.340 -0.000 0.000 0.207 122 L C 2.072 178.778 176.870 -0.274 0.000 1.072 122 L CA 2.007 56.706 54.840 -0.235 0.000 0.744 122 L CB -0.627 41.197 42.059 -0.391 0.000 0.895 122 L HN 0.311 nan 8.230 nan 0.000 0.433 123 F N -0.012 119.923 119.950 -0.025 0.000 2.699 123 F HA -0.007 4.520 4.527 -0.001 0.000 0.298 123 F C 2.282 178.076 175.800 -0.011 0.000 1.154 123 F CA 0.693 58.684 58.000 -0.014 0.000 1.457 123 F CB -0.447 38.548 39.000 -0.009 0.000 1.106 123 F HN 0.237 nan 8.300 nan 0.000 0.585 124 E N 0.156 120.422 120.200 0.109 0.000 2.371 124 E HA 0.008 4.358 4.350 -0.000 0.000 0.194 124 E C 0.796 177.411 176.600 0.024 0.000 1.012 124 E CA -0.126 56.310 56.400 0.061 0.000 0.860 124 E CB 0.128 29.853 29.700 0.041 0.000 0.811 124 E HN 0.283 nan 8.360 nan 0.000 0.502 125 L N 2.014 123.233 121.223 -0.007 0.000 2.554 125 L HA -0.087 4.253 4.340 -0.000 0.000 0.293 125 L C 0.629 177.499 176.870 -0.000 0.000 1.252 125 L CA -0.010 54.817 54.840 -0.021 0.000 0.862 125 L CB 0.024 42.049 42.059 -0.058 0.000 1.113 125 L HN 0.072 nan 8.230 nan 0.000 0.510 126 D N 3.376 123.774 120.400 -0.003 0.000 2.425 126 D HA -0.079 4.561 4.640 -0.000 0.000 0.247 126 D C 0.798 177.103 176.300 0.009 0.000 1.147 126 D CA 0.386 54.390 54.000 0.006 0.000 0.879 126 D CB 0.201 41.003 40.800 0.002 0.000 1.179 126 D HN 0.574 nan 8.370 nan 0.000 0.456 127 N N 2.112 120.824 118.700 0.021 0.000 2.714 127 N HA -0.320 4.420 4.740 -0.000 0.000 0.252 127 N C 0.607 176.134 175.510 0.029 0.000 1.014 127 N CA 0.294 53.360 53.050 0.026 0.000 0.735 127 N CB -0.465 38.032 38.487 0.018 0.000 0.924 127 N HN 0.478 nan 8.380 nan 0.000 0.540 128 A N 0.783 123.628 122.820 0.042 0.000 1.902 128 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 128 A C 2.127 179.738 177.584 0.046 0.000 1.181 128 A CA 1.432 53.480 52.037 0.017 0.000 0.623 128 A CB -0.310 18.700 19.000 0.017 0.000 0.818 128 A HN 0.684 nan 8.150 nan 0.000 0.443 129 I N -0.753 119.890 120.570 0.123 0.000 2.252 129 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 129 I C 1.878 178.046 176.117 0.086 0.000 1.102 129 I CA 2.397 63.788 61.300 0.153 0.000 1.385 129 I CB -0.177 37.931 38.000 0.180 0.000 1.064 129 I HN 0.288 nan 8.210 nan 0.000 0.414 130 E N 1.032 121.268 120.200 0.059 0.000 2.158 130 E HA -0.067 4.283 4.350 -0.000 0.000 0.191 130 E C 2.246 178.861 176.600 0.026 0.000 0.982 130 E CA 0.755 57.180 56.400 0.042 0.000 0.823 130 E CB -0.240 29.481 29.700 0.035 0.000 0.766 130 E HN 0.464 nan 8.360 nan 0.000 0.468 131 R N 0.336 120.845 120.500 0.015 0.000 2.091 131 R HA -0.116 4.224 4.340 -0.000 0.000 0.238 131 R C 1.896 178.191 176.300 -0.008 0.000 1.136 131 R CA 0.882 56.981 56.100 -0.002 0.000 0.959 131 R CB -0.503 29.787 30.300 -0.016 0.000 0.856 131 R HN 0.166 nan 8.270 nan 0.000 0.437 132 L N 0.619 121.838 121.223 -0.006 0.000 1.994 132 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 132 L C 2.548 179.428 176.870 0.016 0.000 1.071 132 L CA 1.369 56.203 54.840 -0.010 0.000 0.745 132 L CB -1.132 40.924 42.059 -0.006 0.000 0.892 132 L HN -0.047 nan 8.230 nan 0.000 0.431 133 V N 0.354 120.290 119.914 0.037 0.000 2.231 133 V HA -0.345 3.775 4.120 -0.000 0.000 0.250 133 V C 2.677 178.785 176.094 0.024 0.000 1.058 133 V CA 1.961 64.284 62.300 0.038 0.000 1.022 133 V CB -1.282 30.568 31.823 0.046 0.000 0.640 133 V HN 0.529 nan 8.190 nan 0.000 0.445 134 A N -1.810 121.021 122.820 0.017 0.000 2.172 134 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 134 A C 1.348 178.935 177.584 0.005 0.000 1.154 134 A CA 0.571 52.614 52.037 0.011 0.000 0.701 134 A CB -0.882 18.124 19.000 0.009 0.000 0.789 134 A HN 0.576 nan 8.150 nan 0.000 0.465 135 C N 0.033 119.334 119.300 0.002 0.000 2.634 135 C HA 0.095 4.555 4.460 -0.000 0.000 0.417 135 C C 1.683 176.674 174.990 0.001 0.000 1.334 135 C CA 0.401 59.417 59.018 -0.003 0.000 1.829 135 C CB -0.169 27.566 27.740 -0.009 0.000 2.665 135 C HN 0.694 nan 8.230 nan 0.000 0.614 136 Q N 0.722 120.521 119.800 -0.001 0.000 2.316 136 Q HA 0.123 4.463 4.340 -0.000 0.000 0.235 136 Q C 0.468 176.469 176.000 0.000 0.000 0.863 136 Q CA 0.244 56.048 55.803 0.001 0.000 0.939 136 Q CB 0.463 29.201 28.738 0.000 0.000 1.108 136 Q HN 0.897 nan 8.270 nan 0.000 0.522 137 S N -1.290 114.409 115.700 -0.002 0.000 2.595 137 S HA 0.401 4.871 4.470 -0.000 0.000 0.281 137 S C -2.524 172.074 174.600 -0.004 0.000 1.117 137 S CA -1.390 56.809 58.200 -0.002 0.000 0.873 137 S CB 1.838 65.035 63.200 -0.004 0.000 1.108 137 S HN -0.276 nan 8.310 nan 0.000 0.477 138 P HA -0.158 nan 4.420 nan 0.000 0.215 138 P C 1.165 178.458 177.300 -0.012 0.000 1.157 138 P CA 1.396 64.493 63.100 -0.005 0.000 0.874 138 P CB 0.038 31.738 31.700 -0.000 0.000 0.790 139 K N 0.208 120.601 120.400 -0.011 0.000 2.074 139 K HA -0.192 4.128 4.320 -0.000 0.000 0.209 139 K C 1.876 178.464 176.600 -0.020 0.000 1.048 139 K CA 1.491 57.769 56.287 -0.015 0.000 0.926 139 K CB -1.110 31.383 32.500 -0.012 0.000 0.713 139 K HN 0.393 nan 8.250 nan 0.000 0.444 140 E N 0.657 120.846 120.200 -0.018 0.000 2.070 140 E HA -0.174 4.176 4.350 -0.000 0.000 0.197 140 E C 2.157 178.737 176.600 -0.034 0.000 1.004 140 E CA 1.560 57.946 56.400 -0.023 0.000 0.805 140 E CB -0.315 29.375 29.700 -0.017 0.000 0.744 140 E HN 0.024 nan 8.360 nan 0.000 0.451 141 V N 1.511 121.404 119.914 -0.035 0.000 2.261 141 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 141 V C 2.359 178.415 176.094 -0.062 0.000 1.047 141 V CA 1.356 63.625 62.300 -0.052 0.000 1.015 141 V CB -0.465 31.333 31.823 -0.041 0.000 0.642 141 V HN 0.209 nan 8.190 nan 0.000 0.446 142 L N -0.183 121.011 121.223 -0.048 0.000 2.129 142 L HA -0.115 4.225 4.340 -0.000 0.000 0.212 142 L C 1.445 178.285 176.870 -0.051 0.000 1.087 142 L CA 1.302 56.112 54.840 -0.049 0.000 0.757 142 L CB -1.173 40.867 42.059 -0.032 0.000 0.896 142 L HN 0.506 nan 8.230 nan 0.000 0.434 146 E N 1.581 121.737 120.200 -0.074 0.000 2.072 146 E HA -0.216 4.134 4.350 -0.000 0.000 0.191 146 E C 1.956 178.525 176.600 -0.051 0.000 0.985 146 E CA 2.037 58.404 56.400 -0.056 0.000 0.801 146 E CB -0.036 29.637 29.700 -0.044 0.000 0.750 146 E HN 0.653 nan 8.360 nan 0.000 0.452 147 E N -0.125 120.043 120.200 -0.053 0.000 2.160 147 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 147 E C 1.795 178.364 176.600 -0.051 0.000 0.991 147 E CA 1.381 57.753 56.400 -0.047 0.000 0.810 147 E CB -0.173 29.500 29.700 -0.046 0.000 0.742 147 E HN 0.333 nan 8.360 nan 0.000 0.466 148 S N 0.577 116.236 115.700 -0.069 0.000 2.507 148 S HA -0.117 4.353 4.470 -0.000 0.000 0.235 148 S C 0.648 175.214 174.600 -0.056 0.000 0.988 148 S CA 0.294 58.452 58.200 -0.071 0.000 0.944 148 S CB -0.358 62.779 63.200 -0.106 0.000 0.762 148 S HN 0.202 nan 8.310 nan 0.000 0.526 149 K N 1.871 122.240 120.400 -0.051 0.000 2.206 149 K HA 0.596 4.916 4.320 -0.000 0.000 0.268 149 K C -0.867 175.716 176.600 -0.028 0.000 1.111 149 K CA -0.618 55.646 56.287 -0.038 0.000 0.955 149 K CB 0.222 32.699 32.500 -0.038 0.000 1.406 149 K HN 0.078 nan 8.250 nan 0.000 0.427 150 D N 0.000 120.386 120.400 -0.023 0.000 6.856 150 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 150 D CA 0.000 53.989 54.000 -0.018 0.000 0.868 150 D CB 0.000 40.788 40.800 -0.020 0.000 0.688 150 D HN 0.000 nan 8.370 nan 0.000 0.683