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 2c2p_1_A DATA FIRST_RESID 7 DATA SEQUENCE VPDLTGSGEY LVPDVLQPGL TLVLVGTAPS GISARARAYY ANPENKFWRT DATA SEQUENCE LHAVGLTPRQ LVPQEYATLP QYGLGLTDVA KRHSGVDAAL PGEAWRPDEL DATA SEQUENCE RRKVEHYRPR IVAFTSKRGA SETLGVPTGK LPYGPQPQPL DWPAETELWV DATA SEQUENCE LPSTSPLGHN HFRLEPWQAL GDRVRELRGA AEA 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.034 176.094 -0.100 0.000 1.182 7 V CA 0.000 62.189 62.300 -0.185 0.000 1.235 7 V CB 0.000 31.541 31.823 -0.470 0.000 1.184 8 P HA 0.393 nan 4.420 nan 0.000 0.269 8 P C -0.892 176.424 177.300 0.026 0.000 1.215 8 P CA 0.054 63.159 63.100 0.010 0.000 0.780 8 P CB 0.325 32.082 31.700 0.096 0.000 0.898 9 D N 0.283 120.671 120.400 -0.021 0.000 2.398 9 D HA 0.020 4.652 4.640 -0.013 0.000 0.247 9 D C 1.016 177.348 176.300 0.053 0.000 1.227 9 D CA -0.430 53.581 54.000 0.019 0.000 0.980 9 D CB 0.289 41.078 40.800 -0.018 0.000 1.106 9 D HN 0.189 nan 8.370 nan 0.000 0.493 10 L N -0.895 120.389 121.223 0.102 0.000 2.275 10 L HA -0.085 4.247 4.340 -0.013 0.000 0.215 10 L C 1.973 178.957 176.870 0.190 0.000 1.119 10 L CA 1.597 56.542 54.840 0.176 0.000 0.790 10 L CB -0.626 41.520 42.059 0.146 0.000 0.919 10 L HN 0.686 nan 8.230 nan 0.000 0.443 11 T N -4.165 110.397 114.554 0.012 0.000 3.105 11 T HA 0.223 4.565 4.350 -0.013 0.000 0.253 11 T C 1.284 175.661 174.700 -0.538 0.000 1.047 11 T CA 0.277 62.340 62.100 -0.062 0.000 0.944 11 T CB 0.391 69.245 68.868 -0.023 0.000 1.016 11 T HN 0.370 nan 8.240 nan 0.000 0.544 12 G N 1.513 109.738 108.800 -0.958 0.000 2.356 12 G HA2 -0.243 3.709 3.960 -0.013 0.000 0.296 12 G HA3 -0.243 3.709 3.960 -0.013 0.000 0.296 12 G C 0.460 175.064 174.900 -0.494 0.000 1.022 12 G CA 0.186 44.578 45.100 -1.180 0.000 0.961 12 G HN 1.223 nan 8.290 nan 0.000 0.510 13 S N -2.648 112.881 115.700 -0.285 0.000 3.698 13 S HA 0.016 4.478 4.470 -0.013 0.000 0.338 13 S C 2.702 177.225 174.600 -0.128 0.000 1.089 13 S CA 1.793 59.900 58.200 -0.155 0.000 0.991 13 S CB -1.353 61.774 63.200 -0.122 0.000 0.909 13 S HN 2.743 nan 8.310 nan 0.000 0.485 14 G N 0.095 108.816 108.800 -0.131 0.000 2.189 14 G HA2 -0.354 3.598 3.960 -0.013 0.000 0.267 14 G HA3 -0.354 3.598 3.960 -0.013 0.000 0.267 14 G C 0.448 175.309 174.900 -0.065 0.000 0.975 14 G CA 0.807 45.861 45.100 -0.077 0.000 0.644 14 G HN 0.670 nan 8.290 nan 0.000 0.537 15 E N -1.066 119.072 120.200 -0.102 0.000 2.318 15 E HA 0.103 4.445 4.350 -0.013 0.000 0.193 15 E C 0.358 177.015 176.600 0.095 0.000 0.998 15 E CA -0.069 56.312 56.400 -0.032 0.000 0.859 15 E CB 0.180 29.860 29.700 -0.034 0.000 0.812 15 E HN 0.532 nan 8.360 nan 0.000 0.492 16 Y N 1.053 121.333 120.300 -0.034 0.000 2.411 16 Y HA -0.002 4.541 4.550 -0.013 0.000 0.333 16 Y C 1.528 177.387 175.900 -0.068 0.000 1.186 16 Y CA -0.513 57.559 58.100 -0.045 0.000 1.381 16 Y CB 0.344 38.797 38.460 -0.011 0.000 1.273 16 Y HN -0.051 nan 8.280 nan 0.000 0.546 17 L N 1.793 123.040 121.223 0.040 0.000 2.056 17 L HA -0.032 4.300 4.340 -0.013 0.000 0.207 17 L C 0.076 176.911 176.870 -0.058 0.000 1.078 17 L CA 0.950 55.761 54.840 -0.048 0.000 0.749 17 L CB -0.338 41.651 42.059 -0.118 0.000 0.901 17 L HN 0.257 nan 8.230 nan 0.000 0.433 18 V N -1.250 118.611 119.914 -0.088 0.000 2.760 18 V HA 0.354 4.466 4.120 -0.013 0.000 0.309 18 V C -2.411 173.713 176.094 0.050 0.000 1.077 18 V CA -1.696 60.536 62.300 -0.114 0.000 0.910 18 V CB 1.769 33.325 31.823 -0.444 0.000 1.008 18 V HN -0.109 nan 8.190 nan 0.000 0.424 19 P HA 0.113 nan 4.420 nan 0.000 0.268 19 P C -0.642 176.878 177.300 0.366 0.000 1.208 19 P CA -0.095 63.188 63.100 0.305 0.000 0.777 19 P CB 0.408 32.288 31.700 0.300 0.000 0.875 20 D N 0.529 121.134 120.400 0.343 0.000 2.382 20 D HA 0.094 4.726 4.640 -0.013 0.000 0.240 20 D C -0.246 176.179 176.300 0.208 0.000 1.146 20 D CA 0.359 54.519 54.000 0.267 0.000 0.897 20 D CB 0.399 41.333 40.800 0.223 0.000 1.197 20 D HN -0.054 nan 8.370 nan 0.000 0.432 21 V N 3.602 123.583 119.914 0.111 0.000 2.284 21 V HA 0.364 4.476 4.120 -0.013 0.000 0.274 21 V C -0.016 176.027 176.094 -0.085 0.000 1.023 21 V CA -0.442 61.881 62.300 0.038 0.000 0.808 21 V CB 0.083 31.944 31.823 0.062 0.000 1.035 21 V HN 0.281 nan 8.190 nan 0.000 0.445 22 L N 5.165 126.278 121.223 -0.183 0.000 2.472 22 L HA 0.768 5.100 4.340 -0.013 0.000 0.260 22 L C -0.680 175.880 176.870 -0.518 0.000 0.963 22 L CA -0.447 54.095 54.840 -0.497 0.000 0.829 22 L CB 2.544 44.092 42.059 -0.851 0.000 1.348 22 L HN 0.752 nan 8.230 nan 0.000 0.408 23 Q N 1.045 120.540 119.800 -0.509 0.000 2.633 23 Q HA 0.567 4.899 4.340 -0.013 0.000 0.289 23 Q C -3.038 172.993 176.000 0.052 0.000 0.940 23 Q CA -1.954 53.770 55.803 -0.132 0.000 0.785 23 Q CB 1.982 30.700 28.738 -0.033 0.000 1.467 23 Q HN 0.169 nan 8.270 nan 0.000 0.401 24 P HA 0.150 nan 4.420 nan 0.000 0.270 24 P C 0.504 177.825 177.300 0.036 0.000 1.223 24 P CA 1.568 64.730 63.100 0.104 0.000 0.785 24 P CB 0.313 32.038 31.700 0.042 0.000 0.923 25 G N 0.115 108.926 108.800 0.019 0.000 2.148 25 G HA2 -0.247 3.705 3.960 -0.013 0.000 0.254 25 G HA3 -0.247 3.705 3.960 -0.013 0.000 0.254 25 G C -0.058 174.843 174.900 0.002 0.000 0.981 25 G CA -0.228 44.875 45.100 0.006 0.000 0.670 25 G HN 0.423 nan 8.290 nan 0.000 0.528 26 L N 0.285 121.507 121.223 -0.003 0.000 2.417 26 L HA 0.364 4.696 4.340 -0.013 0.000 0.268 26 L C 2.054 178.921 176.870 -0.004 0.000 1.158 26 L CA 0.180 55.014 54.840 -0.009 0.000 0.819 26 L CB 0.766 42.809 42.059 -0.026 0.000 1.112 26 L HN 0.145 nan 8.230 nan 0.000 0.458 27 T N 1.977 116.529 114.554 -0.003 0.000 2.896 27 T HA 0.058 4.399 4.350 -0.013 0.000 0.263 27 T C 0.029 174.712 174.700 -0.027 0.000 1.050 27 T CA 0.813 62.907 62.100 -0.010 0.000 1.140 27 T CB -0.001 68.862 68.868 -0.009 0.000 0.877 27 T HN 0.304 nan 8.240 nan 0.000 0.457 28 L N 1.113 122.318 121.223 -0.029 0.000 2.505 28 L HA 0.603 4.935 4.340 -0.013 0.000 0.266 28 L C -1.629 175.222 176.870 -0.031 0.000 0.954 28 L CA -0.848 53.961 54.840 -0.053 0.000 0.852 28 L CB 1.971 43.978 42.059 -0.086 0.000 1.282 28 L HN -0.189 nan 8.230 nan 0.000 0.403 29 V N 6.127 126.019 119.914 -0.036 0.000 2.417 29 V HA 0.488 4.600 4.120 -0.013 0.000 0.291 29 V C -0.144 175.926 176.094 -0.040 0.000 1.024 29 V CA -0.441 61.840 62.300 -0.032 0.000 0.861 29 V CB 1.590 33.390 31.823 -0.038 0.000 0.985 29 V HN 0.640 nan 8.190 nan 0.000 0.436 30 L N 5.744 126.972 121.223 0.008 0.000 2.257 30 L HA 0.554 4.886 4.340 -0.013 0.000 0.290 30 L C -0.504 176.405 176.870 0.066 0.000 1.044 30 L CA -0.416 54.459 54.840 0.059 0.000 0.810 30 L CB 1.616 43.809 42.059 0.224 0.000 1.193 30 L HN 0.374 nan 8.230 nan 0.000 0.425 31 V N 3.105 123.033 119.914 0.023 0.000 2.378 31 V HA 0.576 4.688 4.120 -0.013 0.000 0.288 31 V C 0.706 176.942 176.094 0.237 0.000 1.016 31 V CA -0.487 61.849 62.300 0.061 0.000 0.840 31 V CB 1.185 32.917 31.823 -0.150 0.000 0.994 31 V HN 0.847 nan 8.190 nan 0.000 0.431 32 G N 2.941 111.898 108.800 0.261 0.000 2.532 32 G HA2 0.466 4.418 3.960 -0.013 0.000 0.291 32 G HA3 0.466 4.418 3.960 -0.013 0.000 0.291 32 G C 1.000 176.061 174.900 0.268 0.000 1.349 32 G CA 0.421 45.692 45.100 0.285 0.000 1.038 32 G HN 0.685 nan 8.290 nan 0.000 0.518 33 T N -2.030 112.670 114.554 0.244 0.000 2.684 33 T HA 0.456 4.798 4.350 -0.013 0.000 0.253 33 T C 0.914 175.642 174.700 0.047 0.000 1.057 33 T CA 1.297 63.570 62.100 0.288 0.000 1.162 33 T CB -0.257 68.832 68.868 0.368 0.000 0.868 33 T HN 1.436 nan 8.240 nan 0.000 0.409 34 A N 1.551 124.329 122.820 -0.070 0.000 2.606 34 A HA 0.705 5.017 4.320 -0.013 0.000 0.293 34 A C -3.019 174.432 177.584 -0.222 0.000 1.082 34 A CA -1.918 50.006 52.037 -0.188 0.000 0.685 34 A CB 0.810 19.657 19.000 -0.257 0.000 1.284 34 A HN 0.309 nan 8.150 nan 0.000 0.408 35 P HA 0.181 nan 4.420 nan 0.000 0.267 35 P C 0.432 177.601 177.300 -0.218 0.000 1.205 35 P CA 0.399 63.298 63.100 -0.336 0.000 0.765 35 P CB 0.733 32.211 31.700 -0.371 0.000 0.828 36 S N 1.803 117.390 115.700 -0.188 0.000 2.572 36 S HA 0.094 4.556 4.470 -0.013 0.000 0.267 36 S C 1.901 176.436 174.600 -0.108 0.000 1.361 36 S CA 0.170 58.303 58.200 -0.111 0.000 1.009 36 S CB -0.195 62.962 63.200 -0.072 0.000 0.888 36 S HN 0.595 nan 8.310 nan 0.000 0.553 37 G N 0.688 109.445 108.800 -0.072 0.000 2.440 37 G HA2 -0.160 3.792 3.960 -0.013 0.000 0.218 37 G HA3 -0.160 3.792 3.960 -0.013 0.000 0.218 37 G C 1.235 176.098 174.900 -0.061 0.000 1.154 37 G CA 1.007 46.069 45.100 -0.063 0.000 0.767 37 G HN 0.743 nan 8.290 nan 0.000 0.552 38 I N 0.857 121.399 120.570 -0.047 0.000 2.163 38 I HA -0.195 3.967 4.170 -0.013 0.000 0.243 38 I C 3.029 179.113 176.117 -0.054 0.000 1.085 38 I CA 1.256 62.536 61.300 -0.034 0.000 1.347 38 I CB -0.264 37.730 38.000 -0.009 0.000 1.044 38 I HN 0.112 nan 8.210 nan 0.000 0.408 39 S N 0.616 116.262 115.700 -0.090 0.000 2.368 39 S HA -0.170 4.292 4.470 -0.013 0.000 0.225 39 S C 2.238 176.730 174.600 -0.179 0.000 1.030 39 S CA 1.370 59.481 58.200 -0.148 0.000 0.999 39 S CB -0.346 62.704 63.200 -0.251 0.000 0.844 39 S HN 0.551 nan 8.310 nan 0.000 0.459 40 A N 1.940 124.659 122.820 -0.169 0.000 1.877 40 A HA -0.108 4.204 4.320 -0.013 0.000 0.216 40 A C 2.152 179.676 177.584 -0.100 0.000 1.186 40 A CA 1.256 53.201 52.037 -0.154 0.000 0.620 40 A CB -0.472 18.448 19.000 -0.135 0.000 0.822 40 A HN 0.410 nan 8.150 nan 0.000 0.443 41 R N -0.601 119.856 120.500 -0.073 0.000 2.081 41 R HA -0.078 4.254 4.340 -0.013 0.000 0.235 41 R C 2.307 178.588 176.300 -0.033 0.000 1.131 41 R CA 1.225 57.298 56.100 -0.045 0.000 0.960 41 R CB -0.446 29.834 30.300 -0.033 0.000 0.856 41 R HN 0.497 nan 8.270 nan 0.000 0.436 42 A N 0.891 123.691 122.820 -0.034 0.000 2.168 42 A HA -0.051 4.261 4.320 -0.013 0.000 0.215 42 A C 0.266 177.846 177.584 -0.006 0.000 1.152 42 A CA 0.189 52.220 52.037 -0.010 0.000 0.716 42 A CB 0.013 19.015 19.000 0.004 0.000 0.794 42 A HN 0.216 nan 8.150 nan 0.000 0.465 43 R N -2.072 118.398 120.500 -0.051 0.000 3.264 43 R HA -0.192 4.140 4.340 -0.013 0.000 0.251 43 R C 0.061 176.320 176.300 -0.070 0.000 0.971 43 R CA 0.909 56.975 56.100 -0.056 0.000 0.658 43 R CB -2.815 27.499 30.300 0.024 0.000 1.095 43 R HN 1.156 nan 8.270 nan 0.000 0.443 44 A N -0.272 122.425 122.820 -0.206 0.000 2.535 44 A HA 0.838 5.150 4.320 -0.013 0.000 0.296 44 A C -1.438 175.893 177.584 -0.420 0.000 1.248 44 A CA -0.746 51.109 52.037 -0.303 0.000 0.686 44 A CB 1.207 20.238 19.000 0.051 0.000 1.315 44 A HN 0.159 nan 8.150 nan 0.000 0.460 45 Y N -1.258 118.888 120.300 -0.257 0.000 2.429 45 Y HA 0.485 5.026 4.550 -0.014 0.000 0.342 45 Y C -0.599 175.361 175.900 0.101 0.000 1.004 45 Y CA 0.123 58.080 58.100 -0.238 0.000 1.075 45 Y CB 1.273 39.622 38.460 -0.185 0.000 1.214 45 Y HN 0.609 nan 8.280 nan 0.000 0.455 46 Y N 0.170 120.492 120.300 0.036 0.000 3.037 46 Y HA -0.296 4.246 4.550 -0.014 0.000 0.204 46 Y C 0.963 177.012 175.900 0.247 0.000 1.275 46 Y CA 0.324 58.420 58.100 -0.006 0.000 1.066 46 Y CB -1.664 36.555 38.460 -0.400 0.000 1.305 46 Y HN 0.696 nan 8.280 nan 0.000 0.499 47 A N -0.470 122.482 122.820 0.220 0.000 2.195 47 A HA 0.004 4.316 4.320 -0.013 0.000 0.210 47 A C 1.204 178.875 177.584 0.145 0.000 1.165 47 A CA 0.220 52.384 52.037 0.211 0.000 0.806 47 A CB 0.042 19.104 19.000 0.103 0.000 0.847 47 A HN 0.491 nan 8.150 nan 0.000 0.482 48 N N 1.113 119.880 118.700 0.112 0.000 2.411 48 N HA 0.052 4.784 4.740 -0.013 0.000 0.265 48 N C -1.955 173.618 175.510 0.105 0.000 1.266 48 N CA -1.275 51.824 53.050 0.081 0.000 0.889 48 N CB 1.087 39.609 38.487 0.058 0.000 1.069 48 N HN -0.012 nan 8.380 nan 0.000 0.476 49 P HA -0.072 nan 4.420 nan 0.000 0.221 49 P C 0.312 177.650 177.300 0.065 0.000 1.145 49 P CA 1.193 64.344 63.100 0.084 0.000 0.795 49 P CB 0.312 32.046 31.700 0.057 0.000 0.775 50 E N -1.424 118.804 120.200 0.046 0.000 2.442 50 E HA -0.011 4.331 4.350 -0.013 0.000 0.195 50 E C 0.692 177.280 176.600 -0.019 0.000 1.030 50 E CA -0.178 56.233 56.400 0.018 0.000 0.869 50 E CB -0.231 29.484 29.700 0.025 0.000 0.857 50 E HN 0.226 nan 8.360 nan 0.000 0.505 51 N N 1.917 120.624 118.700 0.013 0.000 2.483 51 N HA -0.045 4.687 4.740 -0.013 0.000 0.264 51 N C 0.280 175.746 175.510 -0.073 0.000 1.197 51 N CA 0.487 53.528 53.050 -0.015 0.000 0.927 51 N CB 0.755 39.300 38.487 0.096 0.000 1.065 51 N HN 0.008 nan 8.380 nan 0.000 0.461 52 K N 3.136 123.386 120.400 -0.250 0.000 2.444 52 K HA -0.023 4.289 4.320 -0.013 0.000 0.193 52 K C 1.217 177.589 176.600 -0.379 0.000 1.024 52 K CA -0.156 55.915 56.287 -0.360 0.000 1.077 52 K CB 0.094 32.165 32.500 -0.715 0.000 0.833 52 K HN 0.493 nan 8.250 nan 0.000 0.517 53 F N 0.645 120.278 119.950 -0.528 0.000 2.043 53 F HA -0.270 4.249 4.527 -0.014 0.000 0.297 53 F C 1.556 177.007 175.800 -0.581 0.000 1.121 53 F CA 1.800 59.333 58.000 -0.779 0.000 1.199 53 F CB -0.198 38.103 39.000 -1.165 0.000 0.968 53 F HN 0.063 nan 8.300 nan 0.000 0.478 54 W N 0.304 121.574 121.300 -0.050 0.000 2.358 54 W HA -0.108 4.545 4.660 -0.012 0.000 0.303 54 W C 2.796 179.232 176.519 -0.139 0.000 1.208 54 W CA 1.236 58.541 57.345 -0.067 0.000 1.274 54 W CB -0.582 28.938 29.460 0.100 0.000 1.138 54 W HN -0.080 nan 8.180 nan 0.000 0.515 55 R N 0.179 120.725 120.500 0.077 0.000 2.083 55 R HA -0.159 4.173 4.340 -0.013 0.000 0.237 55 R C 1.971 178.204 176.300 -0.112 0.000 1.137 55 R CA 2.261 58.364 56.100 0.006 0.000 0.951 55 R CB -0.674 29.605 30.300 -0.035 0.000 0.851 55 R HN 0.030 nan 8.270 nan 0.000 0.434 56 T N 1.685 116.055 114.554 -0.308 0.000 2.708 56 T HA -0.102 4.240 4.350 -0.013 0.000 0.266 56 T C 1.810 176.306 174.700 -0.339 0.000 1.037 56 T CA 1.402 63.257 62.100 -0.408 0.000 1.146 56 T CB -0.174 68.209 68.868 -0.809 0.000 0.865 56 T HN 0.179 nan 8.240 nan 0.000 0.435 57 L N 0.272 121.232 121.223 -0.438 0.000 2.081 57 L HA -0.214 4.118 4.340 -0.013 0.000 0.212 57 L C 2.585 179.413 176.870 -0.070 0.000 1.080 57 L CA 1.827 56.509 54.840 -0.264 0.000 0.754 57 L CB -0.783 41.100 42.059 -0.293 0.000 0.893 57 L HN 0.524 nan 8.230 nan 0.000 0.433 58 H N -0.054 118.937 119.070 -0.132 0.000 2.333 58 H HA -0.132 4.416 4.556 -0.013 0.000 0.302 58 H C 2.256 177.530 175.328 -0.090 0.000 1.075 58 H CA 1.071 57.063 56.048 -0.094 0.000 1.348 58 H CB 0.351 30.078 29.762 -0.059 0.000 1.393 58 H HN 0.319 nan 8.280 nan 0.000 0.509 59 A N 0.944 123.662 122.820 -0.169 0.000 1.917 59 A HA -0.180 4.132 4.320 -0.013 0.000 0.219 59 A C 2.403 179.896 177.584 -0.151 0.000 1.182 59 A CA 2.235 54.141 52.037 -0.219 0.000 0.633 59 A CB -0.913 17.999 19.000 -0.146 0.000 0.819 59 A HN 0.454 nan 8.150 nan 0.000 0.448 60 V N -3.953 115.903 119.914 -0.096 0.000 3.596 60 V HA 0.540 4.652 4.120 -0.013 0.000 0.289 60 V C 1.251 177.316 176.094 -0.049 0.000 1.336 60 V CA 0.681 62.951 62.300 -0.050 0.000 1.137 60 V CB -0.852 30.977 31.823 0.010 0.000 0.966 60 V HN 1.625 nan 8.190 nan 0.000 0.428 61 G N 0.865 109.629 108.800 -0.061 0.000 2.160 61 G HA2 -0.285 3.667 3.960 -0.013 0.000 0.251 61 G HA3 -0.285 3.667 3.960 -0.013 0.000 0.251 61 G C 0.486 175.348 174.900 -0.063 0.000 1.008 61 G CA 0.749 45.819 45.100 -0.051 0.000 0.724 61 G HN 0.551 nan 8.290 nan 0.000 0.514 62 L N 0.172 121.356 121.223 -0.064 0.000 2.156 62 L HA 0.143 4.475 4.340 -0.013 0.000 0.208 62 L C 1.909 178.696 176.870 -0.138 0.000 1.095 62 L CA 1.734 56.531 54.840 -0.072 0.000 0.770 62 L CB -0.236 41.792 42.059 -0.053 0.000 0.914 62 L HN 0.629 nan 8.230 nan 0.000 0.439 63 T N -5.056 109.395 114.554 -0.173 0.000 2.893 63 T HA 0.359 4.701 4.350 -0.013 0.000 0.291 63 T C -2.116 172.433 174.700 -0.252 0.000 1.028 63 T CA -1.827 60.036 62.100 -0.396 0.000 0.995 63 T CB 2.135 70.853 68.868 -0.251 0.000 1.051 63 T HN -0.211 nan 8.240 nan 0.000 0.470 64 P HA 0.174 nan 4.420 nan 0.000 0.235 64 P C 0.279 177.480 177.300 -0.164 0.000 1.177 64 P CA 0.138 63.156 63.100 -0.136 0.000 0.785 64 P CB 0.565 32.178 31.700 -0.144 0.000 0.885 65 R N -0.802 119.478 120.500 -0.367 0.000 2.888 65 R HA 0.378 4.710 4.340 -0.013 0.000 0.264 65 R C -0.282 175.632 176.300 -0.643 0.000 1.045 65 R CA -0.790 54.928 56.100 -0.637 0.000 0.962 65 R CB 1.439 31.570 30.300 -0.282 0.000 1.210 65 R HN -0.124 nan 8.270 nan 0.000 0.479 66 Q N 2.420 121.864 119.800 -0.593 0.000 2.314 66 Q HA 0.244 4.576 4.340 -0.013 0.000 0.257 66 Q C -0.724 175.201 176.000 -0.124 0.000 0.975 66 Q CA -0.264 55.426 55.803 -0.187 0.000 0.933 66 Q CB 0.589 29.302 28.738 -0.042 0.000 1.195 66 Q HN 0.397 nan 8.270 nan 0.000 0.426 67 L N 3.688 124.865 121.223 -0.078 0.000 2.453 67 L HA 0.310 4.642 4.340 -0.013 0.000 0.261 67 L C 0.440 177.077 176.870 -0.388 0.000 1.179 67 L CA -0.819 53.877 54.840 -0.242 0.000 0.813 67 L CB 0.480 42.334 42.059 -0.341 0.000 1.110 67 L HN 0.465 nan 8.230 nan 0.000 0.466 68 V N -0.759 118.927 119.914 -0.379 0.000 2.785 68 V HA 0.241 4.353 4.120 -0.013 0.000 0.300 68 V C -1.911 173.817 176.094 -0.610 0.000 1.062 68 V CA -1.400 60.675 62.300 -0.374 0.000 1.029 68 V CB 0.850 32.564 31.823 -0.181 0.000 1.024 68 V HN 0.559 nan 8.190 nan 0.000 0.477 69 P HA -0.142 nan 4.420 nan 0.000 0.216 69 P C 1.587 178.901 177.300 0.025 0.000 1.150 69 P CA 1.557 64.510 63.100 -0.244 0.000 0.843 69 P CB 0.048 31.827 31.700 0.132 0.000 0.787 70 Q N -0.739 119.067 119.800 0.010 0.000 2.437 70 Q HA -0.123 4.209 4.340 -0.013 0.000 0.210 70 Q C 1.220 177.226 176.000 0.010 0.000 0.972 70 Q CA 0.802 56.671 55.803 0.110 0.000 0.903 70 Q CB -0.297 28.468 28.738 0.045 0.000 0.967 70 Q HN 0.464 nan 8.270 nan 0.000 0.486 71 E N -0.357 119.770 120.200 -0.122 0.000 2.465 71 E HA -0.080 4.262 4.350 -0.013 0.000 0.191 71 E C 0.866 177.355 176.600 -0.184 0.000 1.053 71 E CA -0.119 56.170 56.400 -0.185 0.000 0.869 71 E CB 0.124 29.709 29.700 -0.193 0.000 0.977 71 E HN 0.533 nan 8.360 nan 0.000 0.483 72 Y N -0.707 119.561 120.300 -0.053 0.000 2.207 72 Y HA -0.140 4.402 4.550 -0.013 0.000 0.287 72 Y C 2.120 178.109 175.900 0.149 0.000 1.156 72 Y CA 1.000 59.207 58.100 0.180 0.000 1.182 72 Y CB -0.557 38.163 38.460 0.433 0.000 0.979 72 Y HN -0.026 nan 8.280 nan 0.000 0.521 73 A N 0.704 123.082 122.820 -0.736 0.000 2.209 73 A HA -0.050 4.262 4.320 -0.013 0.000 0.212 73 A C 2.079 179.544 177.584 -0.197 0.000 1.158 73 A CA 1.322 53.087 52.037 -0.454 0.000 0.742 73 A CB -1.302 17.358 19.000 -0.567 0.000 0.790 73 A HN 0.654 nan 8.150 nan 0.000 0.472 74 T N -2.590 111.874 114.554 -0.149 0.000 3.148 74 T HA 0.149 4.491 4.350 -0.013 0.000 0.253 74 T C 1.589 176.239 174.700 -0.083 0.000 1.134 74 T CA 0.454 62.482 62.100 -0.119 0.000 1.051 74 T CB -0.480 68.320 68.868 -0.112 0.000 0.959 74 T HN 0.311 nan 8.240 nan 0.000 0.525 75 L N 0.877 122.125 121.223 0.042 0.000 2.127 75 L HA 0.003 4.335 4.340 -0.013 0.000 0.211 75 L C -0.532 176.358 176.870 0.032 0.000 1.089 75 L CA 1.238 56.163 54.840 0.141 0.000 0.757 75 L CB -1.415 40.789 42.059 0.242 0.000 0.899 75 L HN 0.234 nan 8.230 nan 0.000 0.434 76 P HA -0.218 nan 4.420 nan 0.000 0.221 76 P C 1.288 178.519 177.300 -0.115 0.000 1.145 76 P CA 1.074 64.141 63.100 -0.054 0.000 0.795 76 P CB -0.131 31.532 31.700 -0.061 0.000 0.775 77 Q N -1.758 117.890 119.800 -0.253 0.000 2.364 77 Q HA -0.165 4.167 4.340 -0.013 0.000 0.207 77 Q C 0.571 176.342 176.000 -0.382 0.000 0.970 77 Q CA 1.406 56.985 55.803 -0.374 0.000 0.888 77 Q CB -0.647 27.774 28.738 -0.528 0.000 0.951 77 Q HN 0.273 nan 8.270 nan 0.000 0.469 78 Y N -0.306 119.998 120.300 0.005 0.000 2.531 78 Y HA 0.429 4.970 4.550 -0.013 0.000 0.249 78 Y C 1.272 177.174 175.900 0.003 0.000 1.168 78 Y CA -0.454 57.651 58.100 0.008 0.000 1.226 78 Y CB 0.906 39.379 38.460 0.021 0.000 1.177 78 Y HN 0.245 nan 8.280 nan 0.000 0.527 79 G N 0.548 109.400 108.800 0.087 0.000 2.147 79 G HA2 -0.267 3.685 3.960 -0.013 0.000 0.244 79 G HA3 -0.267 3.685 3.960 -0.013 0.000 0.244 79 G C -0.532 174.395 174.900 0.044 0.000 1.005 79 G CA -0.070 45.058 45.100 0.047 0.000 0.713 79 G HN 0.153 nan 8.290 nan 0.000 0.515 80 L N 0.053 121.320 121.223 0.073 0.000 2.334 80 L HA 0.910 5.242 4.340 -0.013 0.000 0.273 80 L C 0.837 177.734 176.870 0.045 0.000 1.013 80 L CA 0.291 55.173 54.840 0.069 0.000 0.816 80 L CB 1.843 43.981 42.059 0.131 0.000 1.278 80 L HN 0.362 nan 8.230 nan 0.000 0.431 81 G N 1.937 110.747 108.800 0.017 0.000 3.022 81 G HA2 0.836 4.788 3.960 -0.013 0.000 0.284 81 G HA3 0.836 4.788 3.960 -0.013 0.000 0.284 81 G C -1.802 173.084 174.900 -0.023 0.000 1.375 81 G CA -0.559 44.533 45.100 -0.013 0.000 0.902 81 G HN 0.431 nan 8.290 nan 0.000 0.538 82 L N -0.480 120.695 121.223 -0.080 0.000 2.472 82 L HA 0.736 5.068 4.340 -0.013 0.000 0.260 82 L C -0.257 176.572 176.870 -0.069 0.000 0.963 82 L CA -0.603 54.139 54.840 -0.164 0.000 0.829 82 L CB 2.628 44.333 42.059 -0.589 0.000 1.348 82 L HN 0.810 nan 8.230 nan 0.000 0.408 83 T N -0.614 113.958 114.554 0.031 0.000 2.711 83 T HA 0.506 4.848 4.350 -0.013 0.000 0.302 83 T C -2.202 172.591 174.700 0.154 0.000 1.373 83 T CA -0.448 61.728 62.100 0.127 0.000 1.000 83 T CB 2.049 70.960 68.868 0.071 0.000 1.483 83 T HN 0.601 nan 8.240 nan 0.000 0.499 84 D N 0.208 120.661 120.400 0.087 0.000 2.581 84 D HA 0.422 5.054 4.640 -0.013 0.000 0.232 84 D C 1.286 177.644 176.300 0.097 0.000 1.143 84 D CA -0.407 53.642 54.000 0.083 0.000 0.881 84 D CB 2.101 42.888 40.800 -0.022 0.000 1.500 84 D HN 0.280 nan 8.370 nan 0.000 0.458 85 V N 0.108 120.143 119.914 0.202 0.000 2.427 85 V HA -0.048 4.064 4.120 -0.013 0.000 0.248 85 V C 0.992 177.169 176.094 0.138 0.000 1.051 85 V CA 1.590 64.052 62.300 0.269 0.000 1.048 85 V CB -0.353 31.759 31.823 0.482 0.000 0.666 85 V HN 0.632 nan 8.190 nan 0.000 0.456 86 A N -0.143 122.669 122.820 -0.013 0.000 2.273 86 A HA 0.558 4.870 4.320 -0.013 0.000 0.315 86 A C 0.750 178.230 177.584 -0.174 0.000 1.256 86 A CA -0.492 51.452 52.037 -0.154 0.000 0.851 86 A CB 0.840 19.593 19.000 -0.412 0.000 1.172 86 A HN 0.112 nan 8.150 nan 0.000 0.508 87 K N 1.457 121.743 120.400 -0.189 0.000 2.360 87 K HA 0.150 4.462 4.320 -0.013 0.000 0.196 87 K C 0.970 177.461 176.600 -0.182 0.000 1.049 87 K CA 0.495 56.576 56.287 -0.344 0.000 1.049 87 K CB 0.601 32.572 32.500 -0.881 0.000 0.881 87 K HN 0.747 nan 8.250 nan 0.000 0.542 88 R N -0.071 120.379 120.500 -0.083 0.000 2.437 88 R HA 0.169 4.501 4.340 -0.013 0.000 0.257 88 R C -0.346 175.706 176.300 -0.413 0.000 0.927 88 R CA 0.045 56.048 56.100 -0.162 0.000 1.078 88 R CB 0.517 30.732 30.300 -0.142 0.000 1.161 88 R HN 0.114 nan 8.270 nan 0.000 0.529 89 H N -1.036 117.945 119.070 -0.148 0.000 2.895 89 H HA 0.368 4.917 4.556 -0.013 0.000 0.373 89 H C -0.611 174.604 175.328 -0.188 0.000 1.174 89 H CA -0.732 55.221 56.048 -0.159 0.000 1.144 89 H CB 1.969 31.614 29.762 -0.195 0.000 1.793 89 H HN -0.015 nan 8.280 nan 0.000 0.551 90 S N 0.733 116.410 115.700 -0.039 0.000 2.599 90 S HA 0.944 5.406 4.470 -0.013 0.000 0.294 90 S C 0.093 174.649 174.600 -0.073 0.000 1.094 90 S CA -0.196 57.949 58.200 -0.092 0.000 0.931 90 S CB 2.434 65.572 63.200 -0.104 0.000 1.093 90 S HN 1.302 nan 8.310 nan 0.000 0.488 91 G N -0.225 108.525 108.800 -0.082 0.000 2.361 91 G HA2 0.365 4.317 3.960 -0.013 0.000 0.331 91 G HA3 0.365 4.317 3.960 -0.013 0.000 0.331 91 G C -0.596 174.278 174.900 -0.043 0.000 1.324 91 G CA -0.381 44.686 45.100 -0.054 0.000 0.984 91 G HN 2.030 nan 8.290 nan 0.000 0.586 92 V N -0.968 118.939 119.914 -0.011 0.000 2.811 92 V HA 0.451 4.563 4.120 -0.013 0.000 0.302 92 V C 1.331 177.452 176.094 0.045 0.000 1.063 92 V CA 1.091 63.404 62.300 0.022 0.000 1.088 92 V CB 1.277 33.120 31.823 0.033 0.000 0.982 92 V HN 0.667 nan 8.190 nan 0.000 0.485 93 D N 3.508 123.972 120.400 0.107 0.000 2.133 93 D HA -0.172 4.460 4.640 -0.013 0.000 0.195 93 D C 2.082 178.514 176.300 0.220 0.000 0.997 93 D CA 2.334 56.467 54.000 0.221 0.000 0.840 93 D CB -0.392 40.587 40.800 0.299 0.000 0.947 93 D HN 0.900 nan 8.370 nan 0.000 0.452 94 A N 0.440 123.344 122.820 0.140 0.000 2.067 94 A HA 0.073 4.385 4.320 -0.013 0.000 0.219 94 A C 2.165 179.799 177.584 0.083 0.000 1.158 94 A CA 1.754 53.857 52.037 0.110 0.000 0.661 94 A CB -0.310 18.734 19.000 0.073 0.000 0.801 94 A HN 0.243 nan 8.150 nan 0.000 0.452 95 A N -0.844 122.009 122.820 0.055 0.000 2.195 95 A HA 0.443 4.755 4.320 -0.013 0.000 0.210 95 A C 0.848 178.428 177.584 -0.007 0.000 1.165 95 A CA -0.249 51.801 52.037 0.022 0.000 0.806 95 A CB -0.236 18.769 19.000 0.008 0.000 0.847 95 A HN 0.405 nan 8.150 nan 0.000 0.482 96 L N 1.991 123.199 121.223 -0.025 0.000 2.456 96 L HA 0.206 4.538 4.340 -0.013 0.000 0.272 96 L C -1.880 174.921 176.870 -0.115 0.000 1.189 96 L CA -1.683 53.064 54.840 -0.154 0.000 0.846 96 L CB 0.227 42.063 42.059 -0.371 0.000 1.111 96 L HN 0.165 nan 8.230 nan 0.000 0.475 97 P HA 0.026 nan 4.420 nan 0.000 0.272 97 P C 0.688 177.911 177.300 -0.127 0.000 1.223 97 P CA -0.263 62.746 63.100 -0.152 0.000 0.784 97 P CB 0.734 32.308 31.700 -0.209 0.000 0.923 98 G N 2.043 110.848 108.800 0.009 0.000 2.442 98 G HA2 -0.253 3.699 3.960 -0.013 0.000 0.219 98 G HA3 -0.253 3.699 3.960 -0.013 0.000 0.219 98 G C 1.102 176.073 174.900 0.117 0.000 1.141 98 G CA 0.431 45.611 45.100 0.134 0.000 0.763 98 G HN 0.693 nan 8.290 nan 0.000 0.554 99 E N 1.144 121.335 120.200 -0.016 0.000 2.478 99 E HA 0.148 4.490 4.350 -0.013 0.000 0.198 99 E C 2.358 178.901 176.600 -0.095 0.000 1.046 99 E CA 0.779 57.175 56.400 -0.007 0.000 0.870 99 E CB -0.407 29.298 29.700 0.007 0.000 0.818 99 E HN 0.345 nan 8.360 nan 0.000 0.527 100 A N 1.256 123.850 122.820 -0.377 0.000 1.972 100 A HA -0.115 4.197 4.320 -0.013 0.000 0.219 100 A C 0.587 178.008 177.584 -0.271 0.000 1.169 100 A CA 0.531 52.255 52.037 -0.521 0.000 0.635 100 A CB -0.823 17.636 19.000 -0.901 0.000 0.810 100 A HN 0.325 nan 8.150 nan 0.000 0.446 101 W N 0.356 121.642 121.300 -0.023 0.000 2.345 101 W HA 0.522 5.176 4.660 -0.010 0.000 0.308 101 W C 0.267 176.811 176.519 0.042 0.000 1.273 101 W CA -0.669 56.686 57.345 0.015 0.000 1.243 101 W CB 0.631 30.094 29.460 0.005 0.000 1.260 101 W HN -0.021 nan 8.180 nan 0.000 0.509 102 R N 4.502 125.156 120.500 0.257 0.000 2.748 102 R HA 0.148 4.480 4.340 -0.013 0.000 0.283 102 R C -1.931 174.493 176.300 0.206 0.000 1.507 102 R CA -1.686 54.532 56.100 0.196 0.000 1.666 102 R CB 0.236 30.626 30.300 0.150 0.000 1.237 102 R HN 0.319 nan 8.270 nan 0.000 0.633 103 P HA -0.167 nan 4.420 nan 0.000 0.222 103 P C 0.700 178.123 177.300 0.204 0.000 1.147 103 P CA 1.045 64.286 63.100 0.235 0.000 0.790 103 P CB 0.326 32.148 31.700 0.202 0.000 0.780 104 D N 1.323 121.821 120.400 0.164 0.000 2.104 104 D HA -0.232 4.400 4.640 -0.013 0.000 0.194 104 D C 1.559 177.939 176.300 0.135 0.000 0.994 104 D CA 1.382 55.464 54.000 0.137 0.000 0.830 104 D CB -0.847 40.020 40.800 0.111 0.000 0.959 104 D HN 0.260 nan 8.370 nan 0.000 0.452 105 E N -0.011 120.275 120.200 0.143 0.000 2.150 105 E HA -0.087 4.255 4.350 -0.013 0.000 0.193 105 E C 2.284 178.977 176.600 0.155 0.000 0.985 105 E CA 0.228 56.715 56.400 0.145 0.000 0.814 105 E CB -0.118 29.681 29.700 0.165 0.000 0.752 105 E HN 0.187 nan 8.360 nan 0.000 0.466 106 L N 1.482 122.809 121.223 0.173 0.000 2.017 106 L HA -0.170 4.162 4.340 -0.013 0.000 0.208 106 L C 2.175 179.136 176.870 0.152 0.000 1.073 106 L CA 1.759 56.710 54.840 0.184 0.000 0.745 106 L CB -0.207 42.004 42.059 0.252 0.000 0.894 106 L HN -0.108 nan 8.230 nan 0.000 0.432 107 R N -0.815 119.783 120.500 0.163 0.000 2.096 107 R HA -0.128 4.204 4.340 -0.013 0.000 0.235 107 R C 2.368 178.683 176.300 0.025 0.000 1.127 107 R CA 1.688 57.844 56.100 0.094 0.000 0.968 107 R CB -0.259 30.138 30.300 0.162 0.000 0.861 107 R HN 0.404 nan 8.270 nan 0.000 0.440 108 R N 0.539 121.077 120.500 0.064 0.000 2.081 108 R HA -0.123 4.209 4.340 -0.013 0.000 0.235 108 R C 2.155 178.489 176.300 0.057 0.000 1.131 108 R CA 1.493 57.620 56.100 0.045 0.000 0.960 108 R CB -0.111 30.218 30.300 0.048 0.000 0.856 108 R HN 0.167 nan 8.270 nan 0.000 0.436 109 K N 0.130 120.600 120.400 0.117 0.000 2.057 109 K HA -0.086 4.226 4.320 -0.013 0.000 0.207 109 K C 2.058 178.781 176.600 0.204 0.000 1.049 109 K CA 1.333 57.759 56.287 0.232 0.000 0.931 109 K CB -0.103 32.580 32.500 0.304 0.000 0.714 109 K HN -0.011 nan 8.250 nan 0.000 0.440 110 V N 1.559 121.495 119.914 0.037 0.000 2.407 110 V HA -0.220 3.892 4.120 -0.013 0.000 0.248 110 V C 2.325 178.336 176.094 -0.138 0.000 1.055 110 V CA 1.957 64.192 62.300 -0.109 0.000 1.049 110 V CB -0.391 31.177 31.823 -0.425 0.000 0.662 110 V HN 0.340 nan 8.190 nan 0.000 0.455 111 E N 0.088 120.213 120.200 -0.125 0.000 2.106 111 E HA -0.233 4.109 4.350 -0.013 0.000 0.192 111 E C 2.054 178.617 176.600 -0.061 0.000 0.984 111 E CA 1.734 58.071 56.400 -0.106 0.000 0.806 111 E CB -0.361 29.296 29.700 -0.072 0.000 0.750 111 E HN 0.772 nan 8.360 nan 0.000 0.458 112 H N -1.215 117.758 119.070 -0.161 0.000 2.276 112 H HA -0.078 4.470 4.556 -0.014 0.000 0.301 112 H C 1.297 176.460 175.328 -0.275 0.000 1.073 112 H CA 2.198 58.079 56.048 -0.279 0.000 1.311 112 H CB -0.380 29.110 29.762 -0.454 0.000 1.379 112 H HN 0.228 nan 8.280 nan 0.000 0.494 113 Y N 0.411 120.617 120.300 -0.155 0.000 2.475 113 Y HA 0.136 4.678 4.550 -0.014 0.000 0.289 113 Y C 0.604 176.419 175.900 -0.143 0.000 1.121 113 Y CA 0.535 58.523 58.100 -0.187 0.000 1.257 113 Y CB 0.249 38.675 38.460 -0.057 0.000 1.026 113 Y HN 0.051 nan 8.280 nan 0.000 0.555 114 R N -0.173 120.327 120.500 0.000 0.000 3.158 114 R HA -0.163 4.169 4.340 -0.013 0.000 0.244 114 R C -2.830 173.467 176.300 -0.005 0.000 0.900 114 R CA 0.306 56.384 56.100 -0.036 0.000 0.618 114 R CB -2.361 27.905 30.300 -0.057 0.000 1.061 114 R HN 0.299 nan 8.270 nan 0.000 0.471 115 P HA 0.071 nan 4.420 nan 0.000 0.270 115 P C 0.802 178.112 177.300 0.016 0.000 1.223 115 P CA -0.338 62.767 63.100 0.007 0.000 0.785 115 P CB 0.602 32.303 31.700 0.001 0.000 0.923 116 R N 0.733 121.245 120.500 0.020 0.000 2.115 116 R HA 0.166 4.498 4.340 -0.013 0.000 0.226 116 R C 0.810 177.152 176.300 0.070 0.000 1.100 116 R CA 0.926 57.049 56.100 0.038 0.000 0.980 116 R CB -0.546 29.769 30.300 0.025 0.000 0.875 116 R HN 0.553 nan 8.270 nan 0.000 0.445 117 I N 0.155 120.752 120.570 0.045 0.000 2.619 117 I HA 0.214 4.376 4.170 -0.013 0.000 0.292 117 I C -0.916 175.236 176.117 0.058 0.000 1.100 117 I CA -0.934 60.405 61.300 0.065 0.000 1.043 117 I CB 3.066 41.017 38.000 -0.083 0.000 1.239 117 I HN -0.381 nan 8.210 nan 0.000 0.420 118 V N 4.618 124.628 119.914 0.159 0.000 2.384 118 V HA 0.707 4.819 4.120 -0.013 0.000 0.287 118 V C 0.051 176.162 176.094 0.028 0.000 1.020 118 V CA -0.430 61.919 62.300 0.082 0.000 0.850 118 V CB 1.539 33.506 31.823 0.239 0.000 0.987 118 V HN 0.813 nan 8.190 nan 0.000 0.436 119 A N 5.416 128.178 122.820 -0.097 0.000 2.291 119 A HA 0.805 5.117 4.320 -0.013 0.000 0.311 119 A C -0.773 176.742 177.584 -0.115 0.000 1.224 119 A CA -0.430 51.577 52.037 -0.049 0.000 0.821 119 A CB 0.312 19.220 19.000 -0.154 0.000 1.172 119 A HN 0.608 nan 8.150 nan 0.000 0.494 120 F N 1.761 121.773 119.950 0.103 0.000 2.495 120 F HA 0.221 4.741 4.527 -0.011 0.000 0.365 120 F C 1.987 177.842 175.800 0.090 0.000 1.090 120 F CA 0.856 58.926 58.000 0.116 0.000 1.235 120 F CB 1.176 40.240 39.000 0.107 0.000 1.119 120 F HN 0.646 nan 8.300 nan 0.000 0.562 121 T N -1.890 112.852 114.554 0.314 0.000 3.169 121 T HA 0.211 4.553 4.350 -0.013 0.000 0.250 121 T C 0.227 175.161 174.700 0.390 0.000 1.111 121 T CA 0.334 62.630 62.100 0.327 0.000 1.010 121 T CB -0.545 68.592 68.868 0.448 0.000 0.984 121 T HN 0.530 nan 8.240 nan 0.000 0.537 122 S N -0.993 114.923 115.700 0.361 0.000 2.565 122 S HA 0.460 4.922 4.470 -0.013 0.000 0.269 122 S C 0.333 175.086 174.600 0.255 0.000 1.153 122 S CA -1.178 57.221 58.200 0.332 0.000 0.835 122 S CB 1.828 65.211 63.200 0.305 0.000 1.122 122 S HN 0.010 nan 8.310 nan 0.000 0.462 123 K N 0.330 120.863 120.400 0.223 0.000 2.103 123 K HA -0.162 4.150 4.320 -0.013 0.000 0.207 123 K C 2.168 178.754 176.600 -0.023 0.000 1.048 123 K CA 1.585 57.907 56.287 0.058 0.000 0.930 123 K CB -0.282 32.223 32.500 0.009 0.000 0.716 123 K HN 0.563 nan 8.250 nan 0.000 0.444 124 R N 1.008 121.527 120.500 0.031 0.000 2.083 124 R HA -0.116 4.216 4.340 -0.013 0.000 0.237 124 R C 2.223 178.454 176.300 -0.114 0.000 1.137 124 R CA 2.035 58.108 56.100 -0.045 0.000 0.951 124 R CB -1.131 29.196 30.300 0.045 0.000 0.851 124 R HN 0.292 nan 8.270 nan 0.000 0.434 125 G N -0.399 108.425 108.800 0.041 0.000 2.446 125 G HA2 -0.282 3.670 3.960 -0.013 0.000 0.217 125 G HA3 -0.282 3.670 3.960 -0.013 0.000 0.217 125 G C 1.589 176.266 174.900 -0.372 0.000 1.168 125 G CA 1.096 46.249 45.100 0.088 0.000 0.771 125 G HN 0.525 nan 8.290 nan 0.000 0.551 126 A N 0.590 123.001 122.820 -0.681 0.000 1.908 126 A HA -0.057 4.255 4.320 -0.013 0.000 0.218 126 A C 2.686 179.885 177.584 -0.641 0.000 1.181 126 A CA 2.542 53.859 52.037 -1.199 0.000 0.627 126 A CB -0.906 17.682 19.000 -0.686 0.000 0.818 126 A HN 0.548 nan 8.150 nan 0.000 0.445 127 S N -0.610 114.849 115.700 -0.402 0.000 2.368 127 S HA -0.173 4.289 4.470 -0.013 0.000 0.225 127 S C 1.847 176.255 174.600 -0.320 0.000 1.030 127 S CA 1.540 59.553 58.200 -0.312 0.000 0.999 127 S CB -0.413 62.639 63.200 -0.248 0.000 0.844 127 S HN 0.540 nan 8.310 nan 0.000 0.459 128 E N 0.437 120.411 120.200 -0.376 0.000 2.204 128 E HA -0.058 4.284 4.350 -0.013 0.000 0.195 128 E C 2.028 178.507 176.600 -0.202 0.000 0.990 128 E CA 1.385 57.555 56.400 -0.383 0.000 0.821 128 E CB -0.569 28.781 29.700 -0.583 0.000 0.750 128 E HN 0.607 nan 8.360 nan 0.000 0.477 129 T N 0.692 115.123 114.554 -0.205 0.000 2.983 129 T HA 0.110 4.452 4.350 -0.013 0.000 0.250 129 T C 1.975 176.612 174.700 -0.105 0.000 1.037 129 T CA 0.235 62.288 62.100 -0.078 0.000 1.142 129 T CB 0.097 68.948 68.868 -0.027 0.000 0.876 129 T HN 0.047 nan 8.240 nan 0.000 0.455 130 L N 0.518 121.607 121.223 -0.223 0.000 2.509 130 L HA 0.288 4.620 4.340 -0.013 0.000 0.222 130 L C 1.919 178.703 176.870 -0.143 0.000 1.123 130 L CA 0.403 55.127 54.840 -0.194 0.000 0.856 130 L CB -0.281 41.617 42.059 -0.267 0.000 0.985 130 L HN 0.504 nan 8.230 nan 0.000 0.456 131 G N 0.829 109.541 108.800 -0.146 0.000 2.148 131 G HA2 -0.258 3.694 3.960 -0.013 0.000 0.254 131 G HA3 -0.258 3.694 3.960 -0.013 0.000 0.254 131 G C 0.209 175.035 174.900 -0.123 0.000 0.981 131 G CA 0.325 45.354 45.100 -0.118 0.000 0.670 131 G HN 0.311 nan 8.290 nan 0.000 0.528 132 V N -1.822 118.003 119.914 -0.149 0.000 2.628 132 V HA 0.916 5.028 4.120 -0.013 0.000 0.306 132 V C -1.990 174.013 176.094 -0.151 0.000 1.045 132 V CA -2.175 60.043 62.300 -0.138 0.000 0.905 132 V CB 2.273 34.014 31.823 -0.137 0.000 0.997 132 V HN 0.133 nan 8.190 nan 0.000 0.436 133 P HA 0.112 nan 4.420 nan 0.000 0.269 133 P C 1.060 178.282 177.300 -0.131 0.000 1.215 133 P CA 0.649 63.675 63.100 -0.123 0.000 0.780 133 P CB 0.902 32.545 31.700 -0.095 0.000 0.898 134 T N -0.786 113.694 114.554 -0.124 0.000 2.803 134 T HA -0.127 4.215 4.350 -0.013 0.000 0.269 134 T C 2.060 176.679 174.700 -0.135 0.000 1.052 134 T CA 1.544 63.567 62.100 -0.127 0.000 1.136 134 T CB -1.416 67.403 68.868 -0.083 0.000 0.864 134 T HN 0.514 nan 8.240 nan 0.000 0.467 135 G N 0.783 109.519 108.800 -0.106 0.000 2.509 135 G HA2 -0.058 3.894 3.960 -0.013 0.000 0.218 135 G HA3 -0.058 3.894 3.960 -0.013 0.000 0.218 135 G C 1.457 176.283 174.900 -0.123 0.000 1.124 135 G CA 0.317 45.355 45.100 -0.104 0.000 0.776 135 G HN 0.521 nan 8.290 nan 0.000 0.547 136 K N -0.367 119.957 120.400 -0.127 0.000 2.410 136 K HA 0.375 4.687 4.320 -0.013 0.000 0.200 136 K C 0.051 176.558 176.600 -0.156 0.000 1.023 136 K CA -0.182 56.028 56.287 -0.128 0.000 1.149 136 K CB 0.003 32.438 32.500 -0.109 0.000 0.859 136 K HN 0.155 nan 8.250 nan 0.000 0.514 137 L N 2.693 123.800 121.223 -0.193 0.000 2.296 137 L HA 0.465 4.797 4.340 -0.013 0.000 0.286 137 L C -2.213 174.479 176.870 -0.297 0.000 1.023 137 L CA -2.167 52.538 54.840 -0.226 0.000 0.812 137 L CB 1.418 43.337 42.059 -0.232 0.000 1.223 137 L HN 0.016 nan 8.230 nan 0.000 0.421 138 P HA 0.219 nan 4.420 nan 0.000 0.281 138 P C -1.221 175.904 177.300 -0.293 0.000 1.264 138 P CA -0.538 62.387 63.100 -0.292 0.000 0.824 138 P CB 0.766 32.356 31.700 -0.183 0.000 1.092 139 Y N 0.119 120.361 120.300 -0.098 0.000 2.379 139 Y HA 0.436 4.980 4.550 -0.010 0.000 0.337 139 Y C 1.823 177.634 175.900 -0.149 0.000 1.238 139 Y CA 1.672 59.717 58.100 -0.091 0.000 1.405 139 Y CB -0.286 38.136 38.460 -0.064 0.000 1.310 139 Y HN 0.920 nan 8.280 nan 0.000 0.569 140 G N 1.596 110.409 108.800 0.022 0.000 2.548 140 G HA2 -0.136 3.816 3.960 -0.013 0.000 0.208 140 G HA3 -0.136 3.816 3.960 -0.013 0.000 0.208 140 G C -3.112 171.382 174.900 -0.678 0.000 1.308 140 G CA -1.307 43.595 45.100 -0.331 0.000 0.924 140 G HN 0.512 nan 8.290 nan 0.000 0.540 141 P HA 0.306 nan 4.420 nan 0.000 0.271 141 P C -0.428 176.571 177.300 -0.503 0.000 1.216 141 P CA 0.142 62.564 63.100 -1.130 0.000 0.771 141 P CB 0.902 31.947 31.700 -1.091 0.000 0.864 142 Q N 2.712 122.313 119.800 -0.331 0.000 2.194 142 Q HA 0.529 4.861 4.340 -0.013 0.000 0.245 142 Q C -2.155 173.740 176.000 -0.175 0.000 0.993 142 Q CA -1.882 53.789 55.803 -0.221 0.000 0.930 142 Q CB -0.400 28.225 28.738 -0.188 0.000 1.238 142 Q HN 0.348 nan 8.270 nan 0.000 0.486 143 P HA 0.118 nan 4.420 nan 0.000 0.278 143 P C -0.716 176.520 177.300 -0.107 0.000 1.238 143 P CA -0.431 62.605 63.100 -0.105 0.000 0.794 143 P CB 0.513 32.157 31.700 -0.094 0.000 0.955 144 Q N 3.025 122.793 119.800 -0.054 0.000 2.239 144 Q HA 0.064 4.396 4.340 -0.013 0.000 0.286 144 Q C -1.470 174.496 176.000 -0.056 0.000 1.102 144 Q CA -0.501 55.285 55.803 -0.029 0.000 0.936 144 Q CB -0.143 28.640 28.738 0.075 0.000 1.127 144 Q HN 0.471 nan 8.270 nan 0.000 0.380 145 P HA 0.135 nan 4.420 nan 0.000 0.320 145 P C 0.864 178.197 177.300 0.054 0.000 1.402 145 P CA -0.336 62.703 63.100 -0.102 0.000 0.873 145 P CB 0.560 32.105 31.700 -0.258 0.000 2.179 146 L N -0.707 120.580 121.223 0.107 0.000 1.941 146 L HA -0.068 4.264 4.340 -0.013 0.000 0.231 146 L C 0.934 177.892 176.870 0.148 0.000 1.087 146 L CA 1.625 56.536 54.840 0.119 0.000 1.668 146 L CB -0.923 41.198 42.059 0.102 0.000 1.374 146 L HN 0.374 nan 8.230 nan 0.000 0.780 147 D N -2.538 117.955 120.400 0.154 0.000 3.079 147 D HA -0.241 4.391 4.640 -0.013 0.000 0.214 147 D C -0.689 175.786 176.300 0.290 0.000 1.145 147 D CA 1.096 55.206 54.000 0.185 0.000 0.958 147 D CB -0.703 40.195 40.800 0.163 0.000 1.117 147 D HN 0.427 nan 8.370 nan 0.000 0.416 148 W N 1.237 122.567 121.300 0.050 0.000 3.439 148 W HA 0.273 4.927 4.660 -0.010 0.000 0.323 148 W C -2.601 173.950 176.519 0.054 0.000 1.174 148 W CA -1.284 56.098 57.345 0.062 0.000 1.224 148 W CB 1.231 30.733 29.460 0.071 0.000 1.348 148 W HN -0.299 nan 8.180 nan 0.000 0.498 149 P HA 0.149 nan 4.420 nan 0.000 0.270 149 P C 0.491 177.882 177.300 0.151 0.000 1.242 149 P CA 0.347 63.426 63.100 -0.035 0.000 0.768 149 P CB 0.811 32.407 31.700 -0.173 0.000 0.820 150 A N 4.097 127.019 122.820 0.170 0.000 2.186 150 A HA -0.201 4.111 4.320 -0.013 0.000 0.219 150 A C 1.757 179.423 177.584 0.137 0.000 1.159 150 A CA 1.528 53.669 52.037 0.174 0.000 0.680 150 A CB -0.777 18.292 19.000 0.116 0.000 0.787 150 A HN 0.684 nan 8.150 nan 0.000 0.467 151 E N -1.340 118.916 120.200 0.093 0.000 2.481 151 E HA 0.036 4.378 4.350 -0.013 0.000 0.195 151 E C -0.087 176.573 176.600 0.101 0.000 1.047 151 E CA 0.725 57.172 56.400 0.078 0.000 0.867 151 E CB -0.182 29.542 29.700 0.040 0.000 0.858 151 E HN 0.228 nan 8.360 nan 0.000 0.513 152 T N 1.775 116.413 114.554 0.140 0.000 2.770 152 T HA 0.179 4.521 4.350 -0.013 0.000 0.297 152 T C -0.591 174.339 174.700 0.384 0.000 0.997 152 T CA -0.573 61.641 62.100 0.191 0.000 0.949 152 T CB 1.205 70.107 68.868 0.057 0.000 0.941 152 T HN 0.126 nan 8.240 nan 0.000 0.457 153 E N 2.257 122.646 120.200 0.315 0.000 2.390 153 E HA 0.418 4.760 4.350 -0.013 0.000 0.261 153 E C -0.617 176.245 176.600 0.438 0.000 1.076 153 E CA -0.394 56.214 56.400 0.347 0.000 0.905 153 E CB 1.085 31.012 29.700 0.378 0.000 0.984 153 E HN 0.400 nan 8.360 nan 0.000 0.427 154 L N 2.751 124.185 121.223 0.351 0.000 2.385 154 L HA 0.497 4.829 4.340 -0.013 0.000 0.273 154 L C -1.835 175.208 176.870 0.289 0.000 0.990 154 L CA -0.540 54.475 54.840 0.292 0.000 0.821 154 L CB 0.842 42.868 42.059 -0.055 0.000 1.279 154 L HN 0.550 nan 8.230 nan 0.000 0.412 155 W N 3.564 124.902 121.300 0.062 0.000 3.033 155 W HA 0.694 5.347 4.660 -0.011 0.000 0.336 155 W C -1.232 175.339 176.519 0.088 0.000 1.173 155 W CA -0.551 56.808 57.345 0.022 0.000 1.185 155 W CB 2.149 31.584 29.460 -0.041 0.000 1.425 155 W HN 0.055 nan 8.180 nan 0.000 0.536 156 V N 4.042 124.112 119.914 0.260 0.000 2.588 156 V HA 0.565 4.677 4.120 -0.013 0.000 0.304 156 V C -0.463 175.779 176.094 0.246 0.000 1.042 156 V CA -0.954 61.488 62.300 0.237 0.000 0.877 156 V CB 1.330 33.214 31.823 0.102 0.000 0.996 156 V HN 0.373 nan 8.190 nan 0.000 0.425 157 L N 5.481 126.804 121.223 0.167 0.000 2.341 157 L HA 0.616 4.948 4.340 -0.013 0.000 0.267 157 L C -2.692 174.246 176.870 0.113 0.000 1.009 157 L CA -2.200 52.583 54.840 -0.095 0.000 0.819 157 L CB 2.689 44.292 42.059 -0.759 0.000 1.323 157 L HN 0.376 nan 8.230 nan 0.000 0.425 158 P HA 0.007 nan 4.420 nan 0.000 0.271 158 P C -0.331 177.299 177.300 0.549 0.000 1.226 158 P CA -0.068 63.048 63.100 0.027 0.000 0.765 158 P CB 0.922 32.420 31.700 -0.336 0.000 0.835 159 S N 2.458 118.438 115.700 0.467 0.000 2.563 159 S HA -0.009 4.453 4.470 -0.013 0.000 0.294 159 S C 1.285 176.088 174.600 0.338 0.000 1.279 159 S CA 0.430 58.878 58.200 0.413 0.000 1.069 159 S CB -0.358 63.028 63.200 0.309 0.000 0.828 159 S HN 0.593 nan 8.310 nan 0.000 0.497 160 T N 1.911 116.576 114.554 0.185 0.000 3.129 160 T HA 0.173 4.515 4.350 -0.013 0.000 0.251 160 T C 0.819 175.427 174.700 -0.154 0.000 1.117 160 T CA 0.093 62.077 62.100 -0.193 0.000 1.034 160 T CB -0.093 68.606 68.868 -0.282 0.000 0.968 160 T HN 0.474 nan 8.240 nan 0.000 0.526 161 S N 2.173 117.881 115.700 0.013 0.000 2.572 161 S HA 0.220 4.682 4.470 -0.013 0.000 0.279 161 S C -1.396 173.189 174.600 -0.025 0.000 1.341 161 S CA -1.295 56.920 58.200 0.026 0.000 1.043 161 S CB 0.941 64.197 63.200 0.092 0.000 0.887 161 S HN 0.041 nan 8.310 nan 0.000 0.516 162 P HA -0.087 nan 4.420 nan 0.000 0.216 162 P C 1.329 178.678 177.300 0.081 0.000 1.153 162 P CA 1.128 64.250 63.100 0.037 0.000 0.858 162 P CB -0.001 31.728 31.700 0.048 0.000 0.789 163 L N -1.539 119.724 121.223 0.067 0.000 2.261 163 L HA -0.099 4.233 4.340 -0.013 0.000 0.216 163 L C 2.127 179.043 176.870 0.077 0.000 1.114 163 L CA 1.532 56.413 54.840 0.068 0.000 0.777 163 L CB -1.086 41.010 42.059 0.063 0.000 0.910 163 L HN 0.077 nan 8.230 nan 0.000 0.440 164 G N -2.926 105.934 108.800 0.101 0.000 3.371 164 G HA2 -0.111 3.841 3.960 -0.013 0.000 0.248 164 G HA3 -0.111 3.841 3.960 -0.013 0.000 0.248 164 G C 1.162 176.172 174.900 0.184 0.000 1.161 164 G CA -0.300 44.882 45.100 0.137 0.000 0.796 164 G HN 0.246 nan 8.290 nan 0.000 0.539 165 H N 1.710 120.818 119.070 0.063 0.000 2.422 165 H HA -0.047 4.501 4.556 -0.014 0.000 0.298 165 H C 1.987 177.391 175.328 0.125 0.000 1.098 165 H CA 1.155 57.250 56.048 0.078 0.000 1.315 165 H CB 0.138 29.915 29.762 0.024 0.000 1.382 165 H HN 0.253 nan 8.280 nan 0.000 0.523 166 N N -0.471 118.363 118.700 0.224 0.000 2.453 166 N HA -0.079 4.653 4.740 -0.013 0.000 0.183 166 N C 1.161 176.866 175.510 0.325 0.000 1.041 166 N CA 0.816 53.965 53.050 0.166 0.000 0.900 166 N CB -0.187 38.295 38.487 -0.008 0.000 0.961 166 N HN 0.619 nan 8.380 nan 0.000 0.443 167 H N -2.425 116.778 119.070 0.221 0.000 2.827 167 H HA 0.131 4.679 4.556 -0.014 0.000 0.269 167 H C -0.347 175.097 175.328 0.193 0.000 1.031 167 H CA -0.671 55.503 56.048 0.210 0.000 1.202 167 H CB 0.489 30.394 29.762 0.238 0.000 1.511 167 H HN 0.046 nan 8.280 nan 0.000 0.517 168 F N 3.077 123.136 119.950 0.181 0.000 2.529 168 F HA 0.183 4.702 4.527 -0.013 0.000 0.365 168 F C -0.107 175.712 175.800 0.031 0.000 1.102 168 F CA -0.228 57.808 58.000 0.059 0.000 1.271 168 F CB 0.357 39.335 39.000 -0.037 0.000 1.120 168 F HN -0.088 nan 8.300 nan 0.000 0.579 169 R N 6.692 126.702 120.500 -0.817 0.000 2.651 169 R HA 0.288 4.620 4.340 -0.013 0.000 0.278 169 R C 0.215 176.014 176.300 -0.835 0.000 1.010 169 R CA -0.701 54.994 56.100 -0.675 0.000 0.896 169 R CB 1.575 31.670 30.300 -0.341 0.000 1.211 169 R HN 0.832 nan 8.270 nan 0.000 0.456 170 L N 1.138 122.025 121.223 -0.559 0.000 2.313 170 L HA -0.014 4.318 4.340 -0.013 0.000 0.214 170 L C 2.314 179.147 176.870 -0.062 0.000 1.119 170 L CA 0.795 55.467 54.840 -0.279 0.000 0.809 170 L CB 0.027 41.994 42.059 -0.154 0.000 0.933 170 L HN 0.650 nan 8.230 nan 0.000 0.449 171 E N 1.210 121.359 120.200 -0.086 0.000 2.049 171 E HA -0.229 4.113 4.350 -0.013 0.000 0.198 171 E C -0.500 176.121 176.600 0.035 0.000 1.007 171 E CA 1.751 58.141 56.400 -0.017 0.000 0.809 171 E CB -0.923 28.762 29.700 -0.024 0.000 0.749 171 E HN 0.312 nan 8.360 nan 0.000 0.450 172 P HA -0.133 nan 4.420 nan 0.000 0.216 172 P C 0.818 178.142 177.300 0.041 0.000 1.150 172 P CA 1.387 64.515 63.100 0.047 0.000 0.837 172 P CB -0.403 31.247 31.700 -0.084 0.000 0.786 173 W N -0.252 121.023 121.300 -0.042 0.000 2.381 173 W HA -0.099 4.553 4.660 -0.013 0.000 0.301 173 W C 2.719 179.192 176.519 -0.077 0.000 1.205 173 W CA 0.972 58.274 57.345 -0.070 0.000 1.285 173 W CB -1.002 28.400 29.460 -0.098 0.000 1.133 173 W HN -0.028 nan 8.180 nan 0.000 0.521 174 Q N 0.613 120.511 119.800 0.163 0.000 2.123 174 Q HA -0.035 4.297 4.340 -0.013 0.000 0.199 174 Q C 2.167 178.203 176.000 0.060 0.000 0.966 174 Q CA 2.022 57.872 55.803 0.078 0.000 0.845 174 Q CB -0.591 28.175 28.738 0.046 0.000 0.907 174 Q HN 0.138 nan 8.270 nan 0.000 0.439 175 A N 0.144 123.029 122.820 0.108 0.000 1.930 175 A HA -0.118 4.194 4.320 -0.013 0.000 0.217 175 A C 1.953 179.589 177.584 0.087 0.000 1.175 175 A CA 1.368 53.511 52.037 0.178 0.000 0.627 175 A CB -0.767 18.419 19.000 0.310 0.000 0.815 175 A HN 0.472 nan 8.150 nan 0.000 0.443 176 L N 0.207 121.344 121.223 -0.143 0.000 2.017 176 L HA -0.019 4.313 4.340 -0.013 0.000 0.208 176 L C 2.413 179.072 176.870 -0.352 0.000 1.073 176 L CA 2.418 56.850 54.840 -0.679 0.000 0.745 176 L CB -1.186 40.428 42.059 -0.742 0.000 0.894 176 L HN 0.294 nan 8.230 nan 0.000 0.432 177 G N -1.128 107.579 108.800 -0.154 0.000 2.442 177 G HA2 -0.298 3.654 3.960 -0.013 0.000 0.219 177 G HA3 -0.298 3.654 3.960 -0.013 0.000 0.219 177 G C 1.272 176.131 174.900 -0.068 0.000 1.141 177 G CA 0.984 46.031 45.100 -0.088 0.000 0.763 177 G HN 0.445 nan 8.290 nan 0.000 0.554 178 D N -0.035 120.342 120.400 -0.039 0.000 2.144 178 D HA -0.045 4.587 4.640 -0.013 0.000 0.200 178 D C 2.534 178.830 176.300 -0.007 0.000 0.978 178 D CA 0.711 54.708 54.000 -0.006 0.000 0.833 178 D CB -0.129 40.688 40.800 0.030 0.000 0.961 178 D HN 0.211 nan 8.370 nan 0.000 0.470 179 R N 0.823 121.306 120.500 -0.028 0.000 2.092 179 R HA -0.045 4.287 4.340 -0.013 0.000 0.231 179 R C 1.959 178.228 176.300 -0.052 0.000 1.119 179 R CA 0.904 56.997 56.100 -0.011 0.000 0.970 179 R CB -0.716 29.581 30.300 -0.005 0.000 0.864 179 R HN 0.007 nan 8.270 nan 0.000 0.440 180 V N 0.692 120.541 119.914 -0.109 0.000 2.307 180 V HA -0.174 3.938 4.120 -0.013 0.000 0.245 180 V C 2.488 178.562 176.094 -0.034 0.000 1.045 180 V CA 2.137 64.388 62.300 -0.082 0.000 1.024 180 V CB -0.576 31.183 31.823 -0.107 0.000 0.651 180 V HN 0.341 nan 8.190 nan 0.000 0.449 181 R N -0.032 120.451 120.500 -0.029 0.000 2.096 181 R HA -0.272 4.060 4.340 -0.013 0.000 0.240 181 R C 2.426 178.726 176.300 0.001 0.000 1.139 181 R CA 2.364 58.458 56.100 -0.010 0.000 0.952 181 R CB -0.306 29.988 30.300 -0.009 0.000 0.854 181 R HN 0.699 nan 8.270 nan 0.000 0.436 182 E N 0.084 120.287 120.200 0.005 0.000 2.077 182 E HA -0.199 4.143 4.350 -0.013 0.000 0.193 182 E C 1.994 178.603 176.600 0.016 0.000 0.989 182 E CA 1.159 57.569 56.400 0.016 0.000 0.800 182 E CB -0.046 29.671 29.700 0.027 0.000 0.746 182 E HN 0.367 nan 8.360 nan 0.000 0.452 183 L N 0.201 121.432 121.223 0.013 0.000 2.027 183 L HA -0.138 4.194 4.340 -0.013 0.000 0.206 183 L C 2.810 179.688 176.870 0.013 0.000 1.074 183 L CA 1.261 56.110 54.840 0.015 0.000 0.745 183 L CB -0.275 41.790 42.059 0.010 0.000 0.898 183 L HN 0.088 nan 8.230 nan 0.000 0.433 184 R N -0.457 120.049 120.500 0.010 0.000 2.148 184 R HA -0.060 4.272 4.340 -0.013 0.000 0.223 184 R C 2.260 178.569 176.300 0.015 0.000 1.088 184 R CA 0.997 57.106 56.100 0.014 0.000 0.985 184 R CB -0.440 29.872 30.300 0.019 0.000 0.880 184 R HN 0.406 nan 8.270 nan 0.000 0.451 185 G N 0.449 109.257 108.800 0.014 0.000 2.430 185 G HA2 -0.156 3.796 3.960 -0.013 0.000 0.216 185 G HA3 -0.156 3.796 3.960 -0.013 0.000 0.216 185 G C 1.483 176.391 174.900 0.014 0.000 1.146 185 G CA 0.578 45.686 45.100 0.013 0.000 0.793 185 G HN 0.353 nan 8.290 nan 0.000 0.537 186 A N 1.278 124.107 122.820 0.015 0.000 1.930 186 A HA 0.356 4.668 4.320 -0.013 0.000 0.217 186 A C 2.780 180.373 177.584 0.014 0.000 1.175 186 A CA 1.937 53.983 52.037 0.015 0.000 0.627 186 A CB -0.712 18.299 19.000 0.018 0.000 0.815 186 A HN 0.685 nan 8.150 nan 0.000 0.443 187 A N -0.289 122.540 122.820 0.014 0.000 1.940 187 A HA -0.166 4.146 4.320 -0.013 0.000 0.219 187 A C 1.918 179.508 177.584 0.011 0.000 1.176 187 A CA 1.806 53.851 52.037 0.013 0.000 0.631 187 A CB -0.332 18.675 19.000 0.012 0.000 0.814 187 A HN 0.463 nan 8.150 nan 0.000 0.446 188 E N 0.071 120.278 120.200 0.012 0.000 2.170 188 E HA 0.174 4.516 4.350 -0.013 0.000 0.191 188 E C 1.406 178.012 176.600 0.010 0.000 0.981 188 E CA 0.694 57.101 56.400 0.011 0.000 0.830 188 E CB -0.725 28.982 29.700 0.012 0.000 0.775 188 E HN 0.583 nan 8.360 nan 0.000 0.470 189 A N 0.000 122.826 122.820 0.011 0.000 2.254 189 A HA 0.000 4.312 4.320 -0.013 0.000 0.244 189 A CA 0.000 52.043 52.037 0.010 0.000 0.836 189 A CB 0.000 19.006 19.000 0.010 0.000 0.831 189 A HN 0.000 nan 8.150 nan 0.000 0.486