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 1hgd_1_F DATA FIRST_RESID 1 DATA SEQUENCE GLFGAIAGFI ENGWEGMIDG WYGFRHQNSE GTGQAADLKS TQAAIDQING DATA SEQUENCE KLNRVIEKTN EKFHQIEKEF SEVEGRIQDL EKYVEDTKID LWSYNAELLV DATA SEQUENCE ALENQHTIDL TDSEMNKLFE KTRRQLRENA EEMGNGCFKI YHKcDNAcIE DATA SEQUENCE SIRNGTYDHD VYRDEALNNR FQIKG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.895 174.900 -0.008 0.000 0.946 1 G CA 0.000 45.109 45.100 0.014 0.000 0.502 2 L N 0.283 121.484 121.223 -0.038 0.000 2.201 2 L HA -0.189 nan 4.340 nan 0.000 0.212 2 L C 1.158 177.729 176.870 -0.498 0.000 1.105 2 L CA 2.457 57.117 54.840 -0.301 0.000 0.775 2 L CB 0.437 42.194 42.059 -0.504 0.000 0.913 2 L HN 0.070 8.646 8.230 0.048 -0.317 0.440 3 F N -4.356 115.594 119.950 0.001 0.000 2.714 3 F HA 0.080 nan 4.527 nan 0.000 0.294 3 F C 0.971 176.788 175.800 0.028 0.000 1.120 3 F CA -0.362 57.651 58.000 0.022 0.000 1.398 3 F CB 0.750 39.764 39.000 0.022 0.000 1.120 3 F HN -0.420 8.282 8.300 0.300 -0.222 0.589 4 G N -1.457 107.405 108.800 0.103 0.000 2.160 4 G HA2 -0.428 nan 3.960 nan 0.000 0.251 4 G HA3 -0.428 nan 3.960 nan 0.000 0.251 4 G C -0.742 174.112 174.900 -0.076 0.000 1.008 4 G CA 0.378 45.500 45.100 0.037 0.000 0.724 4 G HN -0.073 8.548 8.290 0.097 -0.273 0.514 5 A N 1.003 123.685 122.820 -0.230 0.000 1.896 5 A HA 0.294 nan 4.320 nan 0.000 0.213 5 A C -0.229 176.996 177.584 -0.598 0.000 1.306 5 A CA 0.829 52.360 52.037 -0.842 0.000 0.626 5 A CB 1.043 19.708 19.000 -0.559 0.000 0.994 5 A HN -0.015 8.358 8.150 -0.052 -0.254 0.475 6 I N -0.624 119.758 120.570 -0.314 0.000 2.618 6 I HA -0.416 nan 4.170 nan 0.000 0.284 6 I C -0.186 175.816 176.117 -0.191 0.000 1.146 6 I CA 1.745 62.904 61.300 -0.236 0.000 1.425 6 I CB 0.061 37.977 38.000 -0.140 0.000 1.383 6 I HN -0.507 7.862 8.210 -0.208 -0.284 0.562 7 A N 4.121 126.830 122.820 -0.186 0.000 2.798 7 A HA -0.329 nan 4.320 nan 0.000 0.282 7 A C -1.088 176.420 177.584 -0.126 0.000 1.464 7 A CA 0.968 52.923 52.037 -0.136 0.000 0.844 7 A CB -1.279 17.660 19.000 -0.101 0.000 1.006 7 A HN 0.599 8.622 8.150 -0.212 0.000 0.577 8 G N -2.053 106.638 108.800 -0.182 0.000 3.259 8 G HA2 0.238 nan 3.960 nan 0.000 0.193 8 G HA3 0.238 nan 3.960 nan 0.000 0.193 8 G C -0.315 174.508 174.900 -0.129 0.000 1.457 8 G CA -0.322 44.695 45.100 -0.137 0.000 0.771 8 G HN -0.357 7.765 8.290 -0.255 0.015 0.765 9 F N -0.425 119.453 119.950 -0.119 0.000 2.451 9 F HA 0.030 nan 4.527 nan 0.000 0.299 9 F C -0.016 175.688 175.800 -0.160 0.000 1.101 9 F CA 0.765 58.675 58.000 -0.149 0.000 1.436 9 F CB 0.502 39.373 39.000 -0.214 0.000 1.074 9 F HN 0.057 8.162 8.300 -0.164 0.096 0.553 10 I N 0.999 121.286 120.570 -0.472 0.000 2.287 10 I HA -0.060 nan 4.170 nan 0.000 0.290 10 I C 0.120 176.111 176.117 -0.211 0.000 1.069 10 I CA -0.612 60.496 61.300 -0.319 0.000 1.237 10 I CB -0.370 37.336 38.000 -0.489 0.000 1.418 10 I HN -0.328 7.422 8.210 -0.693 0.044 0.481 11 E N 9.471 129.609 120.200 -0.104 0.000 2.086 11 E HA -0.377 nan 4.350 nan 0.000 0.200 11 E C -1.234 175.313 176.600 -0.088 0.000 1.012 11 E CA 2.640 58.998 56.400 -0.071 0.000 0.812 11 E CB 0.305 29.992 29.700 -0.021 0.000 0.743 11 E HN 0.664 8.988 8.360 -0.060 0.000 0.453 12 N N -4.706 113.933 118.700 -0.103 0.000 3.046 12 N HA -0.026 nan 4.740 nan 0.000 0.243 12 N C -0.935 174.469 175.510 -0.177 0.000 1.452 12 N CA -0.620 52.365 53.050 -0.108 0.000 0.882 12 N CB 1.313 39.776 38.487 -0.041 0.000 1.425 12 N HN -0.427 7.890 8.380 -0.104 0.000 0.517 13 G N -2.085 106.608 108.800 -0.178 0.000 2.580 13 G HA2 0.113 nan 3.960 nan 0.000 0.278 13 G HA3 0.113 nan 3.960 nan 0.000 0.278 13 G C -0.805 174.059 174.900 -0.060 0.000 1.212 13 G CA -0.854 44.094 45.100 -0.254 0.000 0.939 13 G HN -0.027 8.181 8.290 -0.137 0.000 0.513 14 W N -0.632 120.631 121.300 -0.061 0.000 2.278 14 W HA 0.242 nan 4.660 nan 0.000 0.317 14 W C 0.937 177.426 176.519 -0.050 0.000 1.030 14 W CA -2.909 54.410 57.345 -0.042 0.000 1.334 14 W CB -0.855 28.592 29.460 -0.023 0.000 1.215 14 W HN 0.094 8.181 8.180 -0.155 0.000 0.405 15 E N 5.250 125.541 120.200 0.152 0.000 2.268 15 E HA -0.239 nan 4.350 nan 0.000 0.195 15 E C 1.171 177.813 176.600 0.069 0.000 0.995 15 E CA 2.054 58.494 56.400 0.066 0.000 0.836 15 E CB -0.216 29.503 29.700 0.032 0.000 0.763 15 E HN 0.585 9.035 8.360 0.151 0.000 0.491 16 G N -1.786 107.069 108.800 0.090 0.000 2.744 16 G HA2 -0.089 nan 3.960 nan 0.000 0.211 16 G HA3 -0.089 nan 3.960 nan 0.000 0.211 16 G C -1.178 173.770 174.900 0.080 0.000 1.143 16 G CA -0.559 44.572 45.100 0.052 0.000 0.788 16 G HN -0.051 8.274 8.290 0.119 0.036 0.534 17 M N 1.827 121.521 119.600 0.157 0.000 2.201 17 M HA 0.026 nan 4.480 nan 0.000 0.345 17 M C -0.290 176.079 176.300 0.115 0.000 1.352 17 M CA 0.251 55.655 55.300 0.173 0.000 1.218 17 M CB 0.174 32.959 32.600 0.308 0.000 1.512 17 M HN -0.726 7.627 8.290 0.191 0.051 0.447 18 I N 1.655 122.280 120.570 0.091 0.000 4.057 18 I HA 0.197 nan 4.170 nan 0.000 0.334 18 I C -0.135 176.035 176.117 0.088 0.000 1.308 18 I CA 1.054 62.398 61.300 0.074 0.000 1.125 18 I CB 0.219 38.249 38.000 0.051 0.000 1.034 18 I HN 0.328 8.592 8.210 0.090 0.000 0.401 19 D N -0.870 119.591 120.400 0.103 0.000 2.369 19 D HA 0.038 nan 4.640 nan 0.000 0.211 19 D C 0.014 176.386 176.300 0.119 0.000 1.077 19 D CA -0.244 53.816 54.000 0.100 0.000 0.842 19 D CB -0.203 40.651 40.800 0.090 0.000 0.947 19 D HN -0.123 8.258 8.370 0.113 0.057 0.509 20 G N -3.028 105.866 108.800 0.157 0.000 2.466 20 G HA2 -0.052 nan 3.960 nan 0.000 0.291 20 G HA3 -0.052 nan 3.960 nan 0.000 0.291 20 G C -2.001 173.053 174.900 0.258 0.000 1.460 20 G CA 0.037 45.242 45.100 0.176 0.000 0.791 20 G HN -0.845 7.541 8.290 0.161 0.000 0.505 21 W N -0.363 120.868 121.300 -0.116 0.000 2.576 21 W HA 0.106 nan 4.660 nan 0.000 0.275 21 W C -0.218 175.983 176.519 -0.530 0.000 1.241 21 W CA -0.828 56.302 57.345 -0.360 0.000 1.328 21 W CB 1.242 30.377 29.460 -0.542 0.000 1.092 21 W HN 0.011 8.311 8.180 0.201 0.000 0.586 22 Y N -6.068 114.319 120.300 0.145 0.000 2.536 22 Y HA 0.253 nan 4.550 nan 0.000 0.347 22 Y C -1.339 174.544 175.900 -0.028 0.000 1.000 22 Y CA -1.051 57.040 58.100 -0.014 0.000 1.051 22 Y CB 2.855 41.286 38.460 -0.049 0.000 1.259 22 Y HN -0.780 7.629 8.280 0.215 0.000 0.468 23 G N -1.020 107.799 108.800 0.033 0.000 2.489 23 G HA2 0.487 nan 3.960 nan 0.000 0.305 23 G HA3 0.487 nan 3.960 nan 0.000 0.305 23 G C -2.262 172.631 174.900 -0.012 0.000 1.311 23 G CA 0.544 45.675 45.100 0.053 0.000 0.813 23 G HN -0.003 8.251 8.290 -0.061 0.000 0.480 24 F N -1.068 119.117 119.950 0.393 0.000 2.532 24 F HA 0.327 nan 4.527 nan 0.000 0.321 24 F C -1.121 174.859 175.800 0.300 0.000 1.089 24 F CA -1.281 56.941 58.000 0.371 0.000 0.926 24 F CB 3.811 42.942 39.000 0.219 0.000 1.168 24 F HN 0.585 9.217 8.300 0.553 0.000 0.459 25 R N 1.780 122.548 120.500 0.446 0.000 2.621 25 R HA 0.708 nan 4.340 nan 0.000 0.292 25 R C -1.568 174.866 176.300 0.223 0.000 0.969 25 R CA -1.193 54.980 56.100 0.122 0.000 0.887 25 R CB 3.331 33.505 30.300 -0.210 0.000 1.180 25 R HN 0.326 8.943 8.270 0.578 0.000 0.450 26 H N 1.836 120.925 119.070 0.031 0.000 2.985 26 H HA 0.398 nan 4.556 nan 0.000 0.360 26 H C -2.365 172.954 175.328 -0.014 0.000 1.221 26 H CA -1.407 54.656 56.048 0.025 0.000 1.121 26 H CB 3.278 33.047 29.762 0.011 0.000 1.854 26 H HN 0.632 8.838 8.280 -0.123 0.000 0.551 27 Q N 1.197 120.928 119.800 -0.114 0.000 2.294 27 Q HA 0.277 nan 4.340 nan 0.000 0.264 27 Q C -1.687 174.311 176.000 -0.003 0.000 0.992 27 Q CA -1.179 54.537 55.803 -0.145 0.000 0.747 27 Q CB 1.892 30.573 28.738 -0.097 0.000 1.262 27 Q HN 0.195 8.495 8.270 0.050 0.000 0.452 28 N N 3.640 122.369 118.700 0.047 0.000 2.890 28 N HA 0.341 nan 4.740 nan 0.000 0.317 28 N C 1.270 176.792 175.510 0.019 0.000 1.355 28 N CA -1.556 51.524 53.050 0.050 0.000 0.803 28 N CB 1.975 40.518 38.487 0.094 0.000 1.465 28 N HN 0.803 9.190 8.380 0.012 0.000 0.591 29 S N -2.811 112.899 115.700 0.016 0.000 2.595 29 S HA -0.151 nan 4.470 nan 0.000 0.235 29 S C 0.312 174.923 174.600 0.018 0.000 0.974 29 S CA 2.491 60.698 58.200 0.013 0.000 0.942 29 S CB -0.815 62.395 63.200 0.017 0.000 0.766 29 S HN 0.150 8.468 8.310 0.013 0.000 0.536 30 E N 0.356 120.574 120.200 0.029 0.000 2.541 30 E HA 0.127 nan 4.350 nan 0.000 0.219 30 E C -0.737 175.879 176.600 0.027 0.000 0.922 30 E CA -0.527 55.892 56.400 0.031 0.000 1.095 30 E CB 1.920 31.646 29.700 0.044 0.000 1.112 30 E HN -0.494 8.045 8.360 0.041 -0.154 0.516 31 G N -0.653 108.156 108.800 0.015 0.000 2.352 31 G HA2 -0.057 nan 3.960 nan 0.000 0.283 31 G HA3 -0.057 nan 3.960 nan 0.000 0.283 31 G C -3.022 171.802 174.900 -0.126 0.000 1.308 31 G CA -0.149 44.934 45.100 -0.028 0.000 0.892 31 G HN -0.420 7.955 8.290 0.023 -0.071 0.504 32 T N -2.630 111.803 114.554 -0.202 0.000 2.907 32 T HA 0.854 nan 4.350 nan 0.000 0.292 32 T C -0.553 173.909 174.700 -0.395 0.000 1.043 32 T CA -2.697 59.158 62.100 -0.408 0.000 1.003 32 T CB 2.572 71.291 68.868 -0.249 0.000 1.084 32 T HN 0.079 8.242 8.240 -0.128 0.000 0.483 33 G N -0.845 107.629 108.800 -0.544 0.000 2.608 33 G HA2 0.250 nan 3.960 nan 0.000 0.291 33 G HA3 0.250 nan 3.960 nan 0.000 0.291 33 G C -3.561 171.336 174.900 -0.005 0.000 1.425 33 G CA 0.231 45.277 45.100 -0.091 0.000 0.787 33 G HN 0.101 7.890 8.290 -0.834 0.000 0.484 34 Q N -1.418 118.414 119.800 0.052 0.000 2.421 34 Q HA 0.806 nan 4.340 nan 0.000 0.280 34 Q C -2.268 173.819 176.000 0.145 0.000 1.085 34 Q CA -1.777 54.060 55.803 0.056 0.000 0.807 34 Q CB 3.731 32.426 28.738 -0.072 0.000 1.405 34 Q HN 0.268 8.576 8.270 0.062 0.000 0.419 35 A N 1.710 124.668 122.820 0.230 0.000 2.512 35 A HA 0.322 nan 4.320 nan 0.000 0.294 35 A C -2.312 175.456 177.584 0.307 0.000 1.054 35 A CA 0.144 52.321 52.037 0.232 0.000 0.756 35 A CB 3.600 22.727 19.000 0.213 0.000 1.293 35 A HN 0.731 9.059 8.150 0.295 0.000 0.395 36 A N 2.416 125.378 122.820 0.236 0.000 2.386 36 A HA 0.235 nan 4.320 nan 0.000 0.248 36 A C -1.317 176.417 177.584 0.249 0.000 1.082 36 A CA -0.337 51.838 52.037 0.231 0.000 0.789 36 A CB 0.467 19.570 19.000 0.172 0.000 1.025 36 A HN 0.025 8.521 8.150 0.185 -0.235 0.490 37 D N -0.208 120.325 120.400 0.221 0.000 2.280 37 D HA 0.210 nan 4.640 nan 0.000 0.236 37 D C 0.342 176.732 176.300 0.150 0.000 1.082 37 D CA -0.608 53.526 54.000 0.223 0.000 0.834 37 D CB 1.449 42.348 40.800 0.165 0.000 1.100 37 D HN 0.393 8.782 8.370 0.194 0.098 0.486 38 L N 4.905 126.197 121.223 0.115 0.000 2.375 38 L HA -0.082 nan 4.340 nan 0.000 0.215 38 L C 1.489 178.377 176.870 0.029 0.000 1.108 38 L CA 2.336 57.212 54.840 0.061 0.000 0.830 38 L CB 0.182 42.268 42.059 0.045 0.000 0.959 38 L HN 0.537 8.844 8.230 0.129 0.000 0.457 39 K N -0.184 120.240 120.400 0.039 0.000 2.031 39 K HA -0.315 nan 4.320 nan 0.000 0.205 39 K C 2.134 178.725 176.600 -0.015 0.000 1.049 39 K CA 3.635 59.927 56.287 0.007 0.000 0.939 39 K CB -0.056 32.453 32.500 0.013 0.000 0.717 39 K HN -0.264 8.113 8.250 0.069 -0.087 0.438 40 S N -1.512 114.183 115.700 -0.009 0.000 2.406 40 S HA -0.203 nan 4.470 nan 0.000 0.228 40 S C 2.036 176.673 174.600 0.062 0.000 1.020 40 S CA 3.821 61.980 58.200 -0.068 0.000 0.965 40 S CB -0.107 62.959 63.200 -0.223 0.000 0.798 40 S HN 0.076 8.749 8.310 0.020 -0.351 0.488 41 T N 5.825 120.461 114.554 0.136 0.000 2.720 41 T HA -0.309 nan 4.350 nan 0.000 0.268 41 T C 1.996 176.536 174.700 -0.267 0.000 1.037 41 T CA 4.937 67.017 62.100 -0.034 0.000 1.144 41 T CB -0.734 68.079 68.868 -0.092 0.000 0.864 41 T HN -0.570 7.759 8.240 0.147 0.000 0.444 42 Q N 1.355 121.059 119.800 -0.161 0.000 2.119 42 Q HA -0.269 nan 4.340 nan 0.000 0.201 42 Q C 1.651 177.559 176.000 -0.153 0.000 0.972 42 Q CA 2.556 58.256 55.803 -0.171 0.000 0.847 42 Q CB -0.764 27.917 28.738 -0.096 0.000 0.903 42 Q HN -0.099 8.119 8.270 -0.087 0.000 0.433 43 A N -0.696 122.061 122.820 -0.104 0.000 1.883 43 A HA -0.329 nan 4.320 nan 0.000 0.217 43 A C 1.902 179.435 177.584 -0.084 0.000 1.186 43 A CA 3.033 55.020 52.037 -0.082 0.000 0.624 43 A CB -0.997 17.958 19.000 -0.076 0.000 0.822 43 A HN 0.041 8.140 8.150 -0.085 0.000 0.444 44 A N -1.426 121.346 122.820 -0.080 0.000 1.877 44 A HA -0.296 nan 4.320 nan 0.000 0.216 44 A C 1.977 179.449 177.584 -0.186 0.000 1.186 44 A CA 2.970 54.988 52.037 -0.032 0.000 0.620 44 A CB -0.672 18.441 19.000 0.188 0.000 0.822 44 A HN -0.139 7.981 8.150 -0.050 0.000 0.443 45 I N -1.410 118.883 120.570 -0.462 0.000 2.179 45 I HA -0.656 nan 4.170 nan 0.000 0.242 45 I C 1.773 177.799 176.117 -0.151 0.000 1.088 45 I CA 4.407 65.464 61.300 -0.405 0.000 1.357 45 I CB -0.352 37.342 38.000 -0.511 0.000 1.051 45 I HN 0.125 8.019 8.210 -0.528 0.000 0.409 46 D N -0.431 119.896 120.400 -0.121 0.000 2.123 46 D HA -0.336 nan 4.640 nan 0.000 0.196 46 D C 2.834 179.122 176.300 -0.019 0.000 0.992 46 D CA 3.835 57.800 54.000 -0.057 0.000 0.833 46 D CB -0.688 40.082 40.800 -0.050 0.000 0.954 46 D HN 0.213 8.491 8.370 -0.153 0.000 0.455 47 Q N -0.268 119.526 119.800 -0.010 0.000 2.084 47 Q HA -0.300 nan 4.340 nan 0.000 0.202 47 Q C 2.803 178.835 176.000 0.054 0.000 0.978 47 Q CA 3.128 58.949 55.803 0.030 0.000 0.844 47 Q CB 0.125 28.886 28.738 0.039 0.000 0.898 47 Q HN -0.676 7.575 8.270 -0.031 0.000 0.426 48 I N 0.044 120.648 120.570 0.057 0.000 2.286 48 I HA -0.571 nan 4.170 nan 0.000 0.248 48 I C 1.820 177.976 176.117 0.065 0.000 1.115 48 I CA 3.907 65.259 61.300 0.087 0.000 1.392 48 I CB -0.365 37.723 38.000 0.146 0.000 1.065 48 I HN -0.148 8.085 8.210 0.039 0.000 0.418 49 N N -0.077 118.646 118.700 0.038 0.000 2.270 49 N HA -0.240 nan 4.740 nan 0.000 0.181 49 N C 2.400 177.927 175.510 0.029 0.000 1.016 49 N CA 3.636 56.704 53.050 0.030 0.000 0.870 49 N CB -0.269 38.225 38.487 0.011 0.000 0.979 49 N HN 0.253 8.562 8.380 0.019 0.082 0.431 50 G N 0.366 109.183 108.800 0.029 0.000 2.421 50 G HA2 -0.324 nan 3.960 nan 0.000 0.216 50 G HA3 -0.324 nan 3.960 nan 0.000 0.216 50 G C 0.517 175.440 174.900 0.038 0.000 1.171 50 G CA 1.861 46.979 45.100 0.030 0.000 0.775 50 G HN 0.334 8.554 8.290 0.028 0.087 0.543 51 K N 2.336 122.769 120.400 0.054 0.000 2.026 51 K HA -0.290 nan 4.320 nan 0.000 0.208 51 K C 1.817 178.446 176.600 0.048 0.000 1.048 51 K CA 2.918 59.242 56.287 0.062 0.000 0.929 51 K CB 0.050 32.607 32.500 0.096 0.000 0.713 51 K HN -0.393 7.894 8.250 0.061 0.000 0.439 52 L N -0.651 120.600 121.223 0.047 0.000 2.017 52 L HA -0.364 nan 4.340 nan 0.000 0.208 52 L C 1.949 178.836 176.870 0.027 0.000 1.073 52 L CA 2.747 57.609 54.840 0.038 0.000 0.745 52 L CB -0.592 41.491 42.059 0.039 0.000 0.894 52 L HN -0.021 8.168 8.230 0.052 0.072 0.432 53 N N -1.530 117.185 118.700 0.025 0.000 2.188 53 N HA -0.338 nan 4.740 nan 0.000 0.184 53 N C 2.557 178.078 175.510 0.017 0.000 1.018 53 N CA 2.909 55.969 53.050 0.018 0.000 0.858 53 N CB -0.487 38.009 38.487 0.016 0.000 0.989 53 N HN 0.066 8.462 8.380 0.027 0.000 0.426 54 R N 0.419 120.932 120.500 0.021 0.000 2.081 54 R HA -0.197 nan 4.340 nan 0.000 0.235 54 R C 3.068 179.381 176.300 0.022 0.000 1.131 54 R CA 2.754 58.867 56.100 0.021 0.000 0.960 54 R CB -0.228 30.086 30.300 0.023 0.000 0.856 54 R HN -0.405 7.880 8.270 0.025 0.000 0.436 55 V N 0.620 120.548 119.914 0.023 0.000 2.515 55 V HA -0.253 nan 4.120 nan 0.000 0.250 55 V C 1.496 177.597 176.094 0.012 0.000 1.058 55 V CA 3.417 65.730 62.300 0.022 0.000 1.064 55 V CB -0.237 31.601 31.823 0.025 0.000 0.675 55 V HN -0.485 7.720 8.190 0.026 0.000 0.461 56 I N -4.167 116.408 120.570 0.009 0.000 3.793 56 I HA -0.013 nan 4.170 nan 0.000 0.315 56 I C -0.613 175.502 176.117 -0.004 0.000 1.275 56 I CA 0.163 61.463 61.300 -0.001 0.000 1.214 56 I CB 0.159 38.160 38.000 0.002 0.000 1.018 56 I HN -0.653 7.444 8.210 0.013 0.120 0.439 57 E N 1.499 121.700 120.200 0.002 0.000 2.585 57 E HA -0.212 nan 4.350 nan 0.000 0.252 57 E C -0.501 176.095 176.600 -0.007 0.000 0.981 57 E CA 0.407 56.808 56.400 0.002 0.000 0.943 57 E CB 0.257 29.963 29.700 0.010 0.000 0.923 57 E HN -0.832 7.356 8.360 0.008 0.177 0.486 58 K N 5.742 126.136 120.400 -0.011 0.000 4.483 58 K HA -0.228 nan 4.320 nan 0.000 0.487 58 K C -0.212 176.363 176.600 -0.042 0.000 1.159 58 K CA 0.676 56.951 56.287 -0.021 0.000 1.030 58 K CB -0.309 32.184 32.500 -0.012 0.000 1.904 58 K HN 0.145 8.391 8.250 -0.007 0.000 0.278 59 T N 1.108 115.629 114.554 -0.055 0.000 2.799 59 T HA 0.093 nan 4.350 nan 0.000 0.296 59 T C 0.078 174.724 174.700 -0.090 0.000 0.947 59 T CA -0.746 61.301 62.100 -0.089 0.000 1.141 59 T CB 0.270 69.084 68.868 -0.091 0.000 0.891 59 T HN 0.203 8.416 8.240 -0.045 0.000 0.533 60 N N 5.051 123.685 118.700 -0.109 0.000 2.467 60 N HA -0.073 nan 4.740 nan 0.000 0.262 60 N C -1.088 174.329 175.510 -0.155 0.000 1.234 60 N CA -0.983 52.005 53.050 -0.102 0.000 0.952 60 N CB 1.559 39.994 38.487 -0.087 0.000 1.158 60 N HN 0.328 8.626 8.380 -0.136 0.000 0.463 61 E N -1.630 118.461 120.200 -0.183 0.000 2.195 61 E HA 0.177 nan 4.350 nan 0.000 0.271 61 E C -1.122 175.182 176.600 -0.493 0.000 0.923 61 E CA -0.616 55.574 56.400 -0.349 0.000 0.790 61 E CB 1.374 30.848 29.700 -0.376 0.000 1.155 61 E HN 0.163 8.444 8.360 -0.133 0.000 0.402 62 K N 2.073 122.093 120.400 -0.634 0.000 2.464 62 K HA 0.345 nan 4.320 nan 0.000 0.253 62 K C -1.233 174.966 176.600 -0.669 0.000 0.933 62 K CA -0.550 55.437 56.287 -0.500 0.000 0.801 62 K CB 1.364 33.721 32.500 -0.237 0.000 1.271 62 K HN 0.282 8.156 8.250 -0.626 0.000 0.430 63 F N 0.428 120.391 119.950 0.022 0.000 2.283 63 F HA 0.178 nan 4.527 nan 0.000 0.190 63 F C 0.146 175.997 175.800 0.084 0.000 1.255 63 F CA 0.329 58.356 58.000 0.046 0.000 1.215 63 F CB -0.188 38.841 39.000 0.049 0.000 1.703 63 F HN 0.343 8.626 8.300 -0.027 0.000 0.386 64 H N 0.809 120.011 119.070 0.221 0.000 2.929 64 H HA 0.090 nan 4.556 nan 0.000 0.317 64 H C -1.087 174.285 175.328 0.073 0.000 1.031 64 H CA 1.570 57.683 56.048 0.109 0.000 1.466 64 H CB 0.433 30.246 29.762 0.085 0.000 1.482 64 H HN 0.017 8.575 8.280 0.464 0.000 0.561 65 Q N 6.919 126.551 119.800 -0.280 0.000 3.106 65 Q HA 0.142 nan 4.340 nan 0.000 0.219 65 Q C -1.554 174.293 176.000 -0.255 0.000 1.139 65 Q CA -0.971 54.720 55.803 -0.187 0.000 0.458 65 Q CB 1.303 29.983 28.738 -0.096 0.000 5.120 65 Q HN 0.450 8.477 8.270 -0.405 0.000 0.295 66 I N -2.440 118.048 120.570 -0.136 0.000 2.910 66 I HA 0.233 nan 4.170 nan 0.000 0.310 66 I C -0.948 175.118 176.117 -0.084 0.000 1.043 66 I CA -2.183 59.064 61.300 -0.088 0.000 1.053 66 I CB 1.848 39.851 38.000 0.005 0.000 1.242 66 I HN -0.081 8.072 8.210 -0.095 0.000 0.452 67 E N 2.223 122.387 120.200 -0.061 0.000 2.383 67 E HA 0.007 nan 4.350 nan 0.000 0.264 67 E C -0.205 176.240 176.600 -0.259 0.000 1.050 67 E CA 0.379 56.669 56.400 -0.183 0.000 0.896 67 E CB 0.634 30.196 29.700 -0.229 0.000 0.982 67 E HN 0.366 8.726 8.360 0.000 0.000 0.424 68 K N 0.470 120.649 120.400 -0.368 0.000 2.477 68 K HA 0.243 nan 4.320 nan 0.000 0.208 68 K C -0.866 175.518 176.600 -0.360 0.000 1.117 68 K CA -0.113 56.026 56.287 -0.247 0.000 1.039 68 K CB 0.739 33.179 32.500 -0.100 0.000 0.937 68 K HN 0.247 8.290 8.250 -0.345 0.000 0.570 69 E N -0.344 119.438 120.200 -0.697 0.000 2.321 69 E HA 0.150 nan 4.350 nan 0.000 0.278 69 E C -1.743 174.415 176.600 -0.738 0.000 0.902 69 E CA -0.036 56.087 56.400 -0.461 0.000 0.758 69 E CB 2.575 32.149 29.700 -0.210 0.000 1.213 69 E HN -0.363 7.455 8.360 -0.904 0.000 0.426 70 F N 1.131 121.088 119.950 0.012 0.000 2.576 70 F HA 0.346 nan 4.527 nan 0.000 0.313 70 F C 0.341 176.148 175.800 0.012 0.000 1.078 70 F CA -0.490 57.517 58.000 0.012 0.000 0.921 70 F CB 1.474 40.483 39.000 0.013 0.000 1.232 70 F HN -0.243 8.113 8.300 0.094 0.000 0.459 71 S N -0.645 115.151 115.700 0.159 0.000 2.512 71 S HA 0.075 nan 4.470 nan 0.000 0.216 71 S C -0.582 174.071 174.600 0.089 0.000 1.006 71 S CA 0.195 58.454 58.200 0.097 0.000 0.915 71 S CB 0.403 63.638 63.200 0.058 0.000 0.824 71 S HN 0.262 8.664 8.310 0.154 0.000 0.497 72 E N 1.284 121.546 120.200 0.104 0.000 2.264 72 E HA 0.110 nan 4.350 nan 0.000 0.260 72 E C -1.589 175.042 176.600 0.051 0.000 0.961 72 E CA -1.287 55.153 56.400 0.065 0.000 0.834 72 E CB 1.912 31.646 29.700 0.056 0.000 1.230 72 E HN -0.648 7.801 8.360 0.149 0.000 0.412 73 V N 0.701 120.627 119.914 0.021 0.000 2.383 73 V HA 0.063 nan 4.120 nan 0.000 0.275 73 V C -0.784 175.296 176.094 -0.023 0.000 1.036 73 V CA 0.135 62.430 62.300 -0.007 0.000 0.889 73 V CB 0.499 32.319 31.823 -0.006 0.000 0.985 73 V HN 0.312 8.514 8.190 0.020 0.000 0.459 74 E N 4.905 125.069 120.200 -0.059 0.000 2.453 74 E HA 0.066 nan 4.350 nan 0.000 0.211 74 E C -0.059 176.503 176.600 -0.064 0.000 0.897 74 E CA -0.461 55.906 56.400 -0.055 0.000 1.063 74 E CB 1.181 30.842 29.700 -0.066 0.000 1.080 74 E HN 0.594 8.897 8.360 -0.095 0.000 0.512 75 G N -0.493 108.257 108.800 -0.083 0.000 2.513 75 G HA2 -0.413 nan 3.960 nan 0.000 0.227 75 G HA3 -0.413 nan 3.960 nan 0.000 0.227 75 G C -0.253 174.597 174.900 -0.084 0.000 1.176 75 G CA -0.377 44.680 45.100 -0.072 0.000 0.967 75 G HN -0.462 7.766 8.290 -0.104 0.000 0.587 76 R N 2.674 123.135 120.500 -0.065 0.000 2.112 76 R HA -0.351 nan 4.340 nan 0.000 0.242 76 R C 1.623 177.882 176.300 -0.068 0.000 1.137 76 R CA 2.968 59.030 56.100 -0.063 0.000 0.944 76 R CB -0.108 30.165 30.300 -0.046 0.000 0.857 76 R HN 0.366 8.604 8.270 -0.053 0.000 0.435 77 I N -2.428 118.104 120.570 -0.063 0.000 2.315 77 I HA -0.294 nan 4.170 nan 0.000 0.248 77 I C 1.032 177.087 176.117 -0.104 0.000 1.117 77 I CA 2.133 63.399 61.300 -0.057 0.000 1.404 77 I CB -0.032 37.949 38.000 -0.032 0.000 1.071 77 I HN -0.145 8.031 8.210 -0.056 0.000 0.419 78 Q N 0.013 119.700 119.800 -0.189 0.000 2.172 78 Q HA -0.379 nan 4.340 nan 0.000 0.200 78 Q C 2.153 177.965 176.000 -0.314 0.000 0.964 78 Q CA 3.430 58.990 55.803 -0.405 0.000 0.855 78 Q CB -0.423 27.979 28.738 -0.560 0.000 0.918 78 Q HN -0.405 7.768 8.270 -0.161 0.000 0.444 79 D N 0.774 121.067 120.400 -0.179 0.000 2.123 79 D HA -0.301 nan 4.640 nan 0.000 0.196 79 D C 2.390 178.669 176.300 -0.034 0.000 0.992 79 D CA 3.515 57.453 54.000 -0.104 0.000 0.833 79 D CB -0.381 40.364 40.800 -0.091 0.000 0.954 79 D HN 0.016 8.291 8.370 -0.159 0.000 0.455 80 L N -0.329 120.877 121.223 -0.027 0.000 2.072 80 L HA -0.255 nan 4.340 nan 0.000 0.205 80 L C 1.269 178.190 176.870 0.084 0.000 1.079 80 L CA 3.100 57.968 54.840 0.047 0.000 0.752 80 L CB -0.066 42.007 42.059 0.024 0.000 0.906 80 L HN -0.555 7.640 8.230 -0.059 0.000 0.436 81 E N -0.987 119.235 120.200 0.037 0.000 2.085 81 E HA -0.471 nan 4.350 nan 0.000 0.194 81 E C 2.671 179.363 176.600 0.152 0.000 0.994 81 E CA 3.632 60.096 56.400 0.107 0.000 0.801 81 E CB -0.392 29.405 29.700 0.163 0.000 0.743 81 E HN -0.132 8.214 8.360 -0.022 0.000 0.453 82 K N -0.864 119.599 120.400 0.105 0.000 2.057 82 K HA -0.279 nan 4.320 nan 0.000 0.206 82 K C 2.230 178.920 176.600 0.150 0.000 1.050 82 K CA 3.151 59.528 56.287 0.150 0.000 0.935 82 K CB 0.045 32.603 32.500 0.097 0.000 0.715 82 K HN -0.170 8.073 8.250 -0.011 0.000 0.439 83 Y N 0.867 121.178 120.300 0.019 0.000 2.224 83 Y HA -0.406 nan 4.550 nan 0.000 0.289 83 Y C 1.963 177.878 175.900 0.025 0.000 1.146 83 Y CA 3.509 61.618 58.100 0.016 0.000 1.182 83 Y CB 0.079 38.539 38.460 -0.000 0.000 0.983 83 Y HN -0.188 8.161 8.280 0.227 0.067 0.524 84 V N -0.681 119.277 119.914 0.072 0.000 2.287 84 V HA -0.566 nan 4.120 nan 0.000 0.248 84 V C 1.933 178.009 176.094 -0.030 0.000 1.053 84 V CA 4.776 67.075 62.300 -0.003 0.000 1.027 84 V CB -0.972 30.886 31.823 0.057 0.000 0.646 84 V HN 0.354 8.644 8.190 0.166 0.000 0.447 85 E N -1.055 119.157 120.200 0.020 0.000 2.072 85 E HA -0.341 nan 4.350 nan 0.000 0.190 85 E C 1.607 178.206 176.600 -0.002 0.000 0.982 85 E CA 2.850 59.266 56.400 0.026 0.000 0.803 85 E CB -0.358 29.377 29.700 0.058 0.000 0.755 85 E HN -0.623 7.772 8.360 0.059 0.000 0.453 86 D N -1.918 118.467 120.400 -0.026 0.000 2.144 86 D HA -0.210 nan 4.640 nan 0.000 0.200 86 D C 2.017 178.251 176.300 -0.109 0.000 0.978 86 D CA 3.365 57.340 54.000 -0.042 0.000 0.833 86 D CB 0.296 41.084 40.800 -0.021 0.000 0.961 86 D HN 0.031 8.396 8.370 -0.008 0.000 0.470 87 T N -1.926 112.484 114.554 -0.240 0.000 2.985 87 T HA -0.183 nan 4.350 nan 0.000 0.266 87 T C 1.838 176.468 174.700 -0.117 0.000 1.076 87 T CA 3.423 65.374 62.100 -0.248 0.000 1.135 87 T CB -0.418 68.195 68.868 -0.423 0.000 0.890 87 T HN -0.036 8.017 8.240 -0.312 0.000 0.480 88 K N 2.611 122.979 120.400 -0.053 0.000 2.026 88 K HA -0.312 nan 4.320 nan 0.000 0.208 88 K C 1.807 178.487 176.600 0.133 0.000 1.048 88 K CA 3.421 59.738 56.287 0.049 0.000 0.929 88 K CB -0.142 32.420 32.500 0.103 0.000 0.713 88 K HN -0.252 7.893 8.250 -0.071 0.063 0.439 89 I N -0.490 120.142 120.570 0.104 0.000 2.179 89 I HA -0.581 nan 4.170 nan 0.000 0.242 89 I C 2.107 178.289 176.117 0.108 0.000 1.088 89 I CA 4.125 65.502 61.300 0.128 0.000 1.357 89 I CB -0.278 37.765 38.000 0.072 0.000 1.051 89 I HN 0.253 8.497 8.210 0.057 0.000 0.409 90 D N 0.345 120.770 120.400 0.042 0.000 2.144 90 D HA -0.254 nan 4.640 nan 0.000 0.199 90 D C 2.706 179.031 176.300 0.042 0.000 0.984 90 D CA 3.557 57.579 54.000 0.037 0.000 0.834 90 D CB -0.528 40.268 40.800 -0.007 0.000 0.955 90 D HN -0.402 7.973 8.370 0.008 0.000 0.465 91 L N -0.240 120.965 121.223 -0.029 0.000 2.017 91 L HA -0.394 nan 4.340 nan 0.000 0.208 91 L C 2.027 178.821 176.870 -0.126 0.000 1.073 91 L CA 3.272 58.038 54.840 -0.124 0.000 0.745 91 L CB -0.231 41.678 42.059 -0.249 0.000 0.894 91 L HN -0.532 7.672 8.230 -0.043 0.000 0.432 92 W N -1.838 119.484 121.300 0.036 0.000 2.402 92 W HA -0.429 nan 4.660 nan 0.000 0.286 92 W C 2.172 178.714 176.519 0.038 0.000 1.221 92 W CA 3.790 61.155 57.345 0.033 0.000 1.257 92 W CB -0.176 29.289 29.460 0.007 0.000 1.120 92 W HN 0.241 8.477 8.180 0.095 0.000 0.551 93 S N -0.047 115.798 115.700 0.242 0.000 2.406 93 S HA -0.340 nan 4.470 nan 0.000 0.228 93 S C 1.457 176.128 174.600 0.117 0.000 1.020 93 S CA 4.105 62.398 58.200 0.156 0.000 0.965 93 S CB -0.509 62.759 63.200 0.114 0.000 0.798 93 S HN 0.201 8.536 8.310 0.213 0.102 0.488 94 Y N 3.334 123.644 120.300 0.015 0.000 2.145 94 Y HA -0.482 nan 4.550 nan 0.000 0.286 94 Y C 0.963 176.859 175.900 -0.008 0.000 1.145 94 Y CA 3.865 61.958 58.100 -0.013 0.000 1.148 94 Y CB 0.114 38.544 38.460 -0.051 0.000 0.981 94 Y HN 0.123 8.536 8.280 0.221 0.000 0.507 95 N N -0.706 118.035 118.700 0.069 0.000 2.104 95 N HA -0.484 nan 4.740 nan 0.000 0.190 95 N C 2.332 177.842 175.510 0.000 0.000 1.024 95 N CA 3.084 56.138 53.050 0.006 0.000 0.853 95 N CB -0.760 37.742 38.487 0.026 0.000 1.008 95 N HN -0.134 8.347 8.380 0.169 0.000 0.424 96 A N -0.315 122.550 122.820 0.075 0.000 1.898 96 A HA -0.222 nan 4.320 nan 0.000 0.216 96 A C 2.088 179.653 177.584 -0.033 0.000 1.181 96 A CA 3.192 55.260 52.037 0.052 0.000 0.620 96 A CB -0.712 18.336 19.000 0.080 0.000 0.819 96 A HN 0.121 8.357 8.150 0.143 0.000 0.442 97 E N -0.827 119.321 120.200 -0.087 0.000 2.077 97 E HA -0.252 nan 4.350 nan 0.000 0.193 97 E C 2.180 178.673 176.600 -0.178 0.000 0.989 97 E CA 2.341 58.668 56.400 -0.122 0.000 0.800 97 E CB -0.098 29.522 29.700 -0.134 0.000 0.746 97 E HN -0.424 7.890 8.360 -0.077 0.000 0.452 98 L N -0.389 120.648 121.223 -0.309 0.000 2.109 98 L HA -0.178 nan 4.340 nan 0.000 0.207 98 L C 1.523 178.314 176.870 -0.133 0.000 1.086 98 L CA 2.905 57.577 54.840 -0.280 0.000 0.760 98 L CB -0.180 41.631 42.059 -0.413 0.000 0.910 98 L HN -0.085 7.885 8.230 -0.434 0.000 0.437 99 L N -0.559 120.609 121.223 -0.092 0.000 1.994 99 L HA -0.342 nan 4.340 nan 0.000 0.208 99 L C 1.523 178.382 176.870 -0.018 0.000 1.071 99 L CA 3.712 58.533 54.840 -0.031 0.000 0.745 99 L CB -0.392 41.670 42.059 0.006 0.000 0.892 99 L HN -0.122 8.042 8.230 -0.110 0.000 0.431 100 V N -4.987 114.915 119.914 -0.020 0.000 2.548 100 V HA -0.316 nan 4.120 nan 0.000 0.249 100 V C 1.462 177.550 176.094 -0.009 0.000 1.055 100 V CA 3.065 65.361 62.300 -0.007 0.000 1.065 100 V CB -1.598 30.221 31.823 -0.007 0.000 0.681 100 V HN -0.249 7.923 8.190 -0.030 0.000 0.462 101 A N 1.044 123.847 122.820 -0.029 0.000 1.877 101 A HA -0.318 nan 4.320 nan 0.000 0.216 101 A C 1.812 179.395 177.584 -0.002 0.000 1.186 101 A CA 3.230 55.254 52.037 -0.022 0.000 0.620 101 A CB -0.711 18.263 19.000 -0.044 0.000 0.822 101 A HN -0.540 7.580 8.150 -0.050 0.000 0.443 102 L N -1.945 119.274 121.223 -0.006 0.000 1.994 102 L HA -0.506 nan 4.340 nan 0.000 0.208 102 L C 2.452 179.354 176.870 0.053 0.000 1.071 102 L CA 3.271 58.120 54.840 0.015 0.000 0.745 102 L CB -0.571 41.486 42.059 -0.003 0.000 0.892 102 L HN 0.007 8.221 8.230 -0.026 0.000 0.431 103 E N -1.202 119.026 120.200 0.047 0.000 2.070 103 E HA -0.458 nan 4.350 nan 0.000 0.197 103 E C 2.847 179.510 176.600 0.105 0.000 1.004 103 E CA 3.172 59.624 56.400 0.087 0.000 0.805 103 E CB -0.668 29.068 29.700 0.059 0.000 0.744 103 E HN -0.000 8.373 8.360 0.023 0.000 0.451 104 N N -0.720 118.015 118.700 0.058 0.000 2.166 104 N HA -0.277 nan 4.740 nan 0.000 0.186 104 N C 2.439 177.974 175.510 0.042 0.000 1.019 104 N CA 2.750 55.824 53.050 0.039 0.000 0.856 104 N CB -0.476 38.020 38.487 0.014 0.000 0.993 104 N HN 0.078 8.481 8.380 0.039 0.000 0.426 105 Q N 0.525 120.357 119.800 0.055 0.000 2.050 105 Q HA -0.314 nan 4.340 nan 0.000 0.202 105 Q C 1.997 178.052 176.000 0.091 0.000 0.980 105 Q CA 3.181 59.018 55.803 0.057 0.000 0.840 105 Q CB -0.166 28.606 28.738 0.056 0.000 0.898 105 Q HN -0.207 8.094 8.270 0.051 0.000 0.424 106 H N -0.992 118.097 119.070 0.032 0.000 2.357 106 H HA -0.228 nan 4.556 nan 0.000 0.301 106 H C 2.071 177.433 175.328 0.057 0.000 1.082 106 H CA 4.038 60.115 56.048 0.048 0.000 1.342 106 H CB 0.689 30.477 29.762 0.042 0.000 1.389 106 H HN 0.133 8.537 8.280 0.205 0.000 0.511 107 T N 2.605 117.127 114.554 -0.053 0.000 2.746 107 T HA -0.309 nan 4.350 nan 0.000 0.267 107 T C 2.266 176.927 174.700 -0.066 0.000 1.039 107 T CA 5.547 67.598 62.100 -0.082 0.000 1.142 107 T CB -0.560 68.317 68.868 0.014 0.000 0.866 107 T HN 0.197 8.406 8.240 0.076 0.076 0.444 108 I N 1.277 121.828 120.570 -0.031 0.000 2.252 108 I HA -0.578 nan 4.170 nan 0.000 0.245 108 I C 1.203 177.321 176.117 0.002 0.000 1.102 108 I CA 4.428 65.717 61.300 -0.019 0.000 1.385 108 I CB -0.238 37.754 38.000 -0.013 0.000 1.064 108 I HN 0.011 8.214 8.210 -0.011 0.000 0.414 109 D N 0.115 120.523 120.400 0.015 0.000 2.149 109 D HA -0.192 nan 4.640 nan 0.000 0.201 109 D C 2.511 178.844 176.300 0.055 0.000 0.972 109 D CA 3.384 57.451 54.000 0.111 0.000 0.835 109 D CB -0.193 40.709 40.800 0.170 0.000 0.966 109 D HN -0.451 7.925 8.370 0.009 0.000 0.476 110 L N -0.640 120.509 121.223 -0.125 0.000 2.017 110 L HA -0.355 nan 4.340 nan 0.000 0.208 110 L C 1.500 178.326 176.870 -0.072 0.000 1.073 110 L CA 3.531 58.270 54.840 -0.169 0.000 0.745 110 L CB 0.024 41.881 42.059 -0.337 0.000 0.894 110 L HN 0.400 8.491 8.230 -0.231 0.000 0.432 111 T N -3.124 111.436 114.554 0.011 0.000 2.867 111 T HA -0.363 nan 4.350 nan 0.000 0.268 111 T C 1.861 176.618 174.700 0.095 0.000 1.057 111 T CA 4.110 66.295 62.100 0.142 0.000 1.136 111 T CB -1.030 67.932 68.868 0.156 0.000 0.874 111 T HN -0.089 8.142 8.240 -0.015 0.000 0.466 112 D N 2.071 122.490 120.400 0.031 0.000 2.117 112 D HA -0.279 nan 4.640 nan 0.000 0.197 112 D C 1.658 177.893 176.300 -0.110 0.000 0.987 112 D CA 2.999 57.013 54.000 0.024 0.000 0.829 112 D CB -0.233 40.648 40.800 0.136 0.000 0.961 112 D HN -0.332 8.058 8.370 0.034 0.000 0.460 113 S N -0.279 115.225 115.700 -0.327 0.000 2.351 113 S HA -0.362 nan 4.470 nan 0.000 0.220 113 S C 2.200 176.538 174.600 -0.437 0.000 1.035 113 S CA 3.808 61.543 58.200 -0.775 0.000 1.031 113 S CB -0.027 62.691 63.200 -0.803 0.000 0.928 113 S HN 0.019 8.219 8.310 -0.183 0.000 0.433 114 E N 0.601 120.612 120.200 -0.316 0.000 2.118 114 E HA -0.371 nan 4.350 nan 0.000 0.195 114 E C 2.382 178.658 176.600 -0.540 0.000 0.992 114 E CA 2.536 58.695 56.400 -0.402 0.000 0.804 114 E CB -0.533 28.894 29.700 -0.454 0.000 0.741 114 E HN -0.373 7.848 8.360 -0.233 0.000 0.458 115 M N 0.095 119.446 119.600 -0.416 0.000 2.067 115 M HA -0.359 nan 4.480 nan 0.000 0.260 115 M C 1.708 177.945 176.300 -0.105 0.000 1.069 115 M CA 2.907 58.049 55.300 -0.264 0.000 1.117 115 M CB -0.118 32.455 32.600 -0.046 0.000 1.334 115 M HN -0.267 7.871 8.290 -0.236 0.009 0.407 116 N N -1.102 117.557 118.700 -0.068 0.000 2.166 116 N HA -0.361 nan 4.740 nan 0.000 0.186 116 N C 1.953 177.527 175.510 0.106 0.000 1.019 116 N CA 3.646 56.763 53.050 0.111 0.000 0.856 116 N CB 0.091 38.638 38.487 0.100 0.000 0.993 116 N HN -0.232 8.067 8.380 -0.136 0.000 0.426 117 K N -0.048 120.315 120.400 -0.062 0.000 2.057 117 K HA -0.366 nan 4.320 nan 0.000 0.207 117 K C 2.395 178.990 176.600 -0.007 0.000 1.049 117 K CA 3.412 59.671 56.287 -0.047 0.000 0.931 117 K CB -0.150 32.273 32.500 -0.129 0.000 0.714 117 K HN 0.122 8.185 8.250 -0.172 0.084 0.440 118 L N -0.150 121.040 121.223 -0.054 0.000 2.093 118 L HA -0.292 nan 4.340 nan 0.000 0.208 118 L C 1.215 178.139 176.870 0.089 0.000 1.085 118 L CA 2.820 57.642 54.840 -0.030 0.000 0.755 118 L CB -0.470 41.507 42.059 -0.138 0.000 0.904 118 L HN -0.251 7.894 8.230 -0.142 0.000 0.435 119 F N 0.456 120.441 119.950 0.059 0.000 2.075 119 F HA -0.486 nan 4.527 nan 0.000 0.297 119 F C 1.411 177.342 175.800 0.218 0.000 1.113 119 F CA 4.198 62.316 58.000 0.197 0.000 1.218 119 F CB 0.128 39.283 39.000 0.258 0.000 0.984 119 F HN -0.083 8.307 8.300 0.280 0.078 0.472 120 E N -1.548 118.805 120.200 0.255 0.000 2.118 120 E HA -0.468 nan 4.350 nan 0.000 0.195 120 E C 2.415 179.018 176.600 0.005 0.000 0.992 120 E CA 3.410 59.889 56.400 0.132 0.000 0.804 120 E CB -0.720 29.070 29.700 0.150 0.000 0.741 120 E HN 0.142 8.733 8.360 0.385 0.000 0.458 121 K N -0.282 120.119 120.400 0.001 0.000 2.057 121 K HA -0.277 nan 4.320 nan 0.000 0.207 121 K C 2.494 179.047 176.600 -0.080 0.000 1.049 121 K CA 3.390 59.662 56.287 -0.024 0.000 0.931 121 K CB -0.068 32.431 32.500 -0.002 0.000 0.714 121 K HN -0.014 8.245 8.250 0.034 0.012 0.440 122 T N 2.103 116.592 114.554 -0.108 0.000 2.821 122 T HA -0.229 nan 4.350 nan 0.000 0.267 122 T C 1.832 176.229 174.700 -0.505 0.000 1.046 122 T CA 4.403 66.361 62.100 -0.238 0.000 1.139 122 T CB -0.718 68.087 68.868 -0.105 0.000 0.871 122 T HN -0.334 7.871 8.240 -0.058 0.000 0.454 123 R N 1.611 121.835 120.500 -0.459 0.000 2.082 123 R HA -0.444 nan 4.340 nan 0.000 0.234 123 R C 1.974 178.124 176.300 -0.249 0.000 1.136 123 R CA 3.652 59.514 56.100 -0.397 0.000 0.935 123 R CB -0.084 30.176 30.300 -0.067 0.000 0.842 123 R HN -0.063 7.943 8.270 -0.323 0.071 0.430 124 R N -3.252 117.163 120.500 -0.142 0.000 2.139 124 R HA -0.391 nan 4.340 nan 0.000 0.243 124 R C 1.581 177.813 176.300 -0.113 0.000 1.145 124 R CA 2.957 59.000 56.100 -0.095 0.000 0.976 124 R CB -0.294 29.973 30.300 -0.055 0.000 0.866 124 R HN -0.164 8.036 8.270 -0.117 0.000 0.449 125 Q N -2.140 117.575 119.800 -0.140 0.000 2.096 125 Q HA -0.198 nan 4.340 nan 0.000 0.197 125 Q C 1.536 177.496 176.000 -0.067 0.000 0.964 125 Q CA 2.363 58.116 55.803 -0.082 0.000 0.838 125 Q CB 0.229 28.909 28.738 -0.098 0.000 0.906 125 Q HN -0.757 7.291 8.270 -0.178 0.115 0.444 126 L N -3.584 117.484 121.223 -0.260 0.000 2.362 126 L HA -0.222 nan 4.340 nan 0.000 0.219 126 L C 0.684 177.549 176.870 -0.010 0.000 1.134 126 L CA 1.172 55.867 54.840 -0.242 0.000 0.807 126 L CB -0.136 41.627 42.059 -0.493 0.000 0.927 126 L HN -0.451 7.559 8.230 -0.368 0.000 0.447 127 R N -3.148 117.315 120.500 -0.063 0.000 3.772 127 R HA -0.536 nan 4.340 nan 0.000 0.480 127 R C 1.423 177.748 176.300 0.041 0.000 0.241 127 R CA 2.406 58.477 56.100 -0.048 0.000 1.508 127 R CB -1.529 28.657 30.300 -0.190 0.000 0.956 127 R HN -0.655 7.499 8.270 -0.120 0.044 0.583 128 E N 0.597 120.862 120.200 0.109 0.000 2.494 128 E HA 0.017 nan 4.350 nan 0.000 0.193 128 E C 0.894 177.558 176.600 0.106 0.000 1.074 128 E CA 0.674 57.142 56.400 0.113 0.000 0.867 128 E CB -0.496 29.290 29.700 0.144 0.000 0.924 128 E HN 0.433 8.880 8.360 0.146 0.000 0.502 129 N N -1.503 117.297 118.700 0.167 0.000 2.236 129 N HA 0.100 nan 4.740 nan 0.000 0.196 129 N C -1.663 173.981 175.510 0.224 0.000 1.114 129 N CA -0.121 53.068 53.050 0.231 0.000 0.859 129 N CB 0.947 39.667 38.487 0.388 0.000 0.982 129 N HN -0.108 8.278 8.380 0.164 0.092 0.493 130 A N -2.397 120.523 122.820 0.166 0.000 2.566 130 A HA 0.556 nan 4.320 nan 0.000 0.292 130 A C -2.004 175.744 177.584 0.273 0.000 1.112 130 A CA -0.841 51.315 52.037 0.198 0.000 0.707 130 A CB 2.945 21.955 19.000 0.017 0.000 1.302 130 A HN -0.882 7.286 8.150 0.122 0.055 0.409 131 E N -1.436 118.970 120.200 0.344 0.000 2.288 131 E HA 0.190 nan 4.350 nan 0.000 0.268 131 E C -1.937 174.829 176.600 0.278 0.000 0.885 131 E CA -1.793 54.795 56.400 0.312 0.000 0.767 131 E CB 4.108 34.020 29.700 0.353 0.000 1.220 131 E HN 0.279 8.808 8.360 0.282 0.000 0.427 132 E N 4.757 125.080 120.200 0.206 0.000 2.223 132 E HA 0.036 nan 4.350 nan 0.000 0.282 132 E C -0.194 176.413 176.600 0.011 0.000 1.046 132 E CA 0.257 56.684 56.400 0.044 0.000 0.857 132 E CB 0.445 30.170 29.700 0.042 0.000 1.055 132 E HN 0.305 8.783 8.360 0.196 0.000 0.409 133 M N 6.441 126.022 119.600 -0.032 0.000 2.659 133 M HA -0.094 nan 4.480 nan 0.000 0.243 133 M C 0.651 176.930 176.300 -0.034 0.000 1.111 133 M CA 1.024 56.317 55.300 -0.012 0.000 1.070 133 M CB 0.337 32.933 32.600 -0.007 0.000 1.525 133 M HN 0.763 9.003 8.290 -0.084 0.000 0.517 134 G N -1.941 106.807 108.800 -0.087 0.000 2.179 134 G HA2 -0.417 nan 3.960 nan 0.000 0.260 134 G HA3 -0.417 nan 3.960 nan 0.000 0.260 134 G C -0.440 174.408 174.900 -0.087 0.000 0.977 134 G CA 0.535 45.558 45.100 -0.128 0.000 0.641 134 G HN 0.419 8.643 8.290 -0.112 -0.001 0.533 135 N N -0.387 118.295 118.700 -0.031 0.000 2.351 135 N HA 0.071 nan 4.740 nan 0.000 0.254 135 N C 0.658 176.226 175.510 0.097 0.000 1.241 135 N CA -2.252 50.829 53.050 0.052 0.000 0.883 135 N CB -0.337 38.175 38.487 0.040 0.000 1.202 135 N HN -0.409 7.877 8.380 -0.038 0.070 0.512 136 G N -0.988 107.852 108.800 0.067 0.000 2.159 136 G HA2 -0.391 nan 3.960 nan 0.000 0.256 136 G HA3 -0.391 nan 3.960 nan 0.000 0.256 136 G C -0.512 174.504 174.900 0.193 0.000 0.977 136 G CA 0.832 46.024 45.100 0.153 0.000 0.652 136 G HN -0.321 7.845 8.290 -0.101 0.063 0.531 137 C N 0.855 120.184 119.300 0.048 0.000 2.382 137 C HA 0.339 nan 4.460 nan 0.000 0.327 137 C C -1.151 173.760 174.990 -0.132 0.000 1.250 137 C CA -0.830 58.214 59.018 0.043 0.000 1.707 137 C CB 0.869 28.658 27.740 0.082 0.000 2.272 137 C HN -0.523 7.840 8.230 0.011 -0.126 0.506 138 F N 1.585 121.606 119.950 0.118 0.000 2.399 138 F HA 0.333 nan 4.527 nan 0.000 0.334 138 F C -0.883 174.891 175.800 -0.043 0.000 1.097 138 F CA -0.806 57.212 58.000 0.029 0.000 1.076 138 F CB 1.740 40.716 39.000 -0.039 0.000 1.162 138 F HN 0.285 8.774 8.300 0.314 0.000 0.495 139 K N 4.040 124.485 120.400 0.074 0.000 2.263 139 K HA 0.213 nan 4.320 nan 0.000 0.282 139 K C -1.228 175.217 176.600 -0.258 0.000 1.089 139 K CA -1.144 55.045 56.287 -0.164 0.000 0.907 139 K CB 0.207 32.529 32.500 -0.296 0.000 1.148 139 K HN 0.732 9.057 8.250 0.125 0.000 0.470 140 I N 7.704 128.119 120.570 -0.259 0.000 2.322 140 I HA -0.016 nan 4.170 nan 0.000 0.292 140 I C 0.363 176.273 176.117 -0.345 0.000 1.060 140 I CA -0.181 60.946 61.300 -0.288 0.000 1.309 140 I CB 0.021 37.792 38.000 -0.381 0.000 1.415 140 I HN 0.519 8.599 8.210 -0.216 0.000 0.492 141 Y N 9.853 130.085 120.300 -0.113 0.000 3.007 141 Y HA -0.186 nan 4.550 nan 0.000 0.390 141 Y C -1.873 174.043 175.900 0.027 0.000 1.065 141 Y CA -0.066 58.004 58.100 -0.051 0.000 1.845 141 Y CB -2.136 36.303 38.460 -0.036 0.000 1.828 141 Y HN 0.155 8.538 8.280 0.173 0.000 0.458 142 H N -6.722 112.390 119.070 0.071 0.000 3.003 142 H HA 0.215 nan 4.556 nan 0.000 0.327 142 H C -2.035 173.304 175.328 0.018 0.000 1.353 142 H CA -1.996 54.092 56.048 0.068 0.000 1.142 142 H CB 2.094 31.912 29.762 0.093 0.000 1.864 142 H HN -0.595 7.449 8.280 -0.270 0.074 0.529 143 K N 0.673 121.221 120.400 0.247 0.000 2.412 143 K HA -0.079 nan 4.320 nan 0.000 0.284 143 K C -0.940 175.765 176.600 0.174 0.000 1.046 143 K CA 0.220 56.595 56.287 0.147 0.000 0.999 143 K CB 0.167 32.757 32.500 0.149 0.000 0.941 143 K HN 0.004 8.882 8.250 0.301 -0.447 0.474 144 c N 6.979 125.582 118.600 0.005 0.000 2.534 144 c HA 0.250 nan 4.570 nan 0.000 0.309 144 c C -1.266 172.826 174.090 0.003 0.000 1.072 144 c CA -1.911 54.409 56.329 -0.015 0.000 1.441 144 c CB 0.445 42.827 42.510 -0.213 0.000 1.906 144 c HN 0.375 8.576 8.230 -0.047 0.000 0.429 145 D N 6.137 126.565 120.400 0.047 0.000 2.414 145 D HA -0.035 nan 4.640 nan 0.000 0.259 145 D C 0.887 177.185 176.300 -0.003 0.000 1.269 145 D CA -0.886 53.135 54.000 0.034 0.000 1.028 145 D CB 0.916 41.746 40.800 0.050 0.000 1.093 145 D HN -0.113 8.311 8.370 0.090 0.000 0.545 146 N N -0.840 117.859 118.700 -0.002 0.000 2.289 146 N HA -0.339 nan 4.740 nan 0.000 0.184 146 N C 2.043 177.519 175.510 -0.057 0.000 1.016 146 N CA 3.009 56.030 53.050 -0.048 0.000 0.872 146 N CB -0.302 38.188 38.487 0.005 0.000 0.973 146 N HN 0.080 8.792 8.380 0.022 -0.319 0.433 147 A N -0.367 122.446 122.820 -0.011 0.000 2.021 147 A HA -0.005 nan 4.320 nan 0.000 0.216 147 A C 1.846 179.440 177.584 0.016 0.000 1.163 147 A CA 2.538 54.575 52.037 -0.001 0.000 0.676 147 A CB -0.712 18.301 19.000 0.022 0.000 0.818 147 A HN -0.250 8.091 8.150 0.010 -0.185 0.453 148 c N -0.338 118.286 118.600 0.041 0.000 2.453 148 c HA -0.251 nan 4.570 nan 0.000 0.277 148 c C 2.211 176.293 174.090 -0.013 0.000 1.262 148 c CA 3.326 59.706 56.329 0.085 0.000 1.718 148 c CB -1.280 41.289 42.510 0.098 0.000 2.031 148 c HN -0.453 7.969 8.230 0.043 -0.167 0.480 149 I N 1.039 121.528 120.570 -0.134 0.000 2.208 149 I HA -0.502 nan 4.170 nan 0.000 0.245 149 I C 2.121 178.084 176.117 -0.258 0.000 1.097 149 I CA 2.667 63.803 61.300 -0.274 0.000 1.363 149 I CB -1.729 35.972 38.000 -0.498 0.000 1.051 149 I HN 0.432 8.568 8.210 -0.124 0.000 0.413 150 E N -0.630 119.464 120.200 -0.177 0.000 2.110 150 E HA -0.333 nan 4.350 nan 0.000 0.193 150 E C 2.677 179.218 176.600 -0.098 0.000 0.988 150 E CA 3.109 59.427 56.400 -0.137 0.000 0.804 150 E CB -0.491 29.163 29.700 -0.077 0.000 0.745 150 E HN -0.022 8.184 8.360 -0.147 0.066 0.458 151 S N -0.211 115.470 115.700 -0.031 0.000 2.402 151 S HA -0.224 nan 4.470 nan 0.000 0.229 151 S C 2.302 176.912 174.600 0.017 0.000 1.021 151 S CA 3.766 61.983 58.200 0.029 0.000 0.974 151 S CB -0.522 62.747 63.200 0.116 0.000 0.800 151 S HN -0.220 7.994 8.310 -0.013 0.088 0.484 152 I N 2.995 123.522 120.570 -0.071 0.000 2.179 152 I HA -0.462 nan 4.170 nan 0.000 0.242 152 I C 2.639 178.595 176.117 -0.269 0.000 1.088 152 I CA 3.626 64.801 61.300 -0.209 0.000 1.357 152 I CB -0.341 37.411 38.000 -0.412 0.000 1.051 152 I HN -0.389 7.772 8.210 -0.081 0.000 0.409 153 R N -0.482 119.764 120.500 -0.423 0.000 2.083 153 R HA -0.387 nan 4.340 nan 0.000 0.237 153 R C 1.516 177.729 176.300 -0.145 0.000 1.137 153 R CA 3.404 59.203 56.100 -0.502 0.000 0.951 153 R CB -0.142 29.833 30.300 -0.540 0.000 0.851 153 R HN -0.115 7.911 8.270 -0.407 0.000 0.434 154 N N -4.357 114.290 118.700 -0.088 0.000 2.449 154 N HA -0.067 nan 4.740 nan 0.000 0.191 154 N C 0.284 175.796 175.510 0.002 0.000 1.161 154 N CA -0.584 52.456 53.050 -0.018 0.000 0.863 154 N CB -0.240 38.241 38.487 -0.011 0.000 0.980 154 N HN -0.168 8.146 8.380 -0.110 0.000 0.458 155 G N -2.327 106.471 108.800 -0.003 0.000 2.160 155 G HA2 -0.353 nan 3.960 nan 0.000 0.251 155 G HA3 -0.353 nan 3.960 nan 0.000 0.251 155 G C 0.185 175.112 174.900 0.044 0.000 1.008 155 G CA 0.563 45.676 45.100 0.022 0.000 0.724 155 G HN -0.256 7.820 8.290 -0.037 0.192 0.514 156 T N -5.506 109.082 114.554 0.056 0.000 3.092 156 T HA 0.060 nan 4.350 nan 0.000 0.258 156 T C 0.038 174.801 174.700 0.105 0.000 1.031 156 T CA -1.600 60.537 62.100 0.061 0.000 0.925 156 T CB 0.644 69.533 68.868 0.034 0.000 1.036 156 T HN -0.161 8.258 8.240 0.045 -0.152 0.544 157 Y N 4.142 124.446 120.300 0.007 0.000 2.721 157 Y HA -0.244 nan 4.550 nan 0.000 0.329 157 Y C -1.366 174.588 175.900 0.090 0.000 1.211 157 Y CA 0.625 58.754 58.100 0.048 0.000 1.512 157 Y CB 0.592 39.057 38.460 0.008 0.000 1.249 157 Y HN -0.728 7.621 8.280 0.216 0.060 0.549 158 D N 7.635 127.835 120.400 -0.333 0.000 2.373 158 D HA 0.093 nan 4.640 nan 0.000 0.227 158 D C -0.117 175.910 176.300 -0.455 0.000 1.091 158 D CA -1.844 52.001 54.000 -0.258 0.000 0.840 158 D CB 1.019 41.691 40.800 -0.213 0.000 1.060 158 D HN 0.107 8.260 8.370 -0.362 0.000 0.502 159 H N 2.899 121.818 119.070 -0.252 0.000 2.423 159 H HA -0.186 nan 4.556 nan 0.000 0.297 159 H C 1.824 177.123 175.328 -0.048 0.000 1.075 159 H CA 2.262 58.278 56.048 -0.054 0.000 1.342 159 H CB 0.173 30.037 29.762 0.170 0.000 1.395 159 H HN 0.429 8.864 8.280 0.259 0.000 0.530 160 D N 0.346 120.211 120.400 -0.891 0.000 2.117 160 D HA -0.243 nan 4.640 nan 0.000 0.197 160 D C 2.706 178.758 176.300 -0.413 0.000 0.987 160 D CA 3.528 57.127 54.000 -0.669 0.000 0.829 160 D CB -0.145 40.367 40.800 -0.478 0.000 0.961 160 D HN -0.057 8.100 8.370 -0.741 -0.232 0.460 161 V N -1.710 117.926 119.914 -0.463 0.000 2.439 161 V HA -0.249 nan 4.120 nan 0.000 0.253 161 V C 1.041 176.707 176.094 -0.713 0.000 1.074 161 V CA 2.645 64.564 62.300 -0.635 0.000 1.076 161 V CB -0.314 30.956 31.823 -0.922 0.000 0.664 161 V HN -0.390 7.682 8.190 -0.444 -0.148 0.461 162 Y N -7.526 112.552 120.300 -0.369 0.000 2.588 162 Y HA 0.310 nan 4.550 nan 0.000 0.247 162 Y C 0.174 175.949 175.900 -0.209 0.000 1.157 162 Y CA -1.789 56.081 58.100 -0.383 0.000 1.215 162 Y CB -0.004 37.929 38.460 -0.878 0.000 1.245 162 Y HN -0.573 7.424 8.280 -0.221 0.151 0.534 163 R N 2.151 122.626 120.500 -0.042 0.000 2.080 163 R HA -0.498 nan 4.340 nan 0.000 0.236 163 R C 1.180 177.501 176.300 0.034 0.000 1.137 163 R CA 5.038 61.149 56.100 0.017 0.000 0.943 163 R CB -0.300 29.971 30.300 -0.048 0.000 0.846 163 R HN -0.344 7.711 8.270 -0.149 0.126 0.431 164 D N -2.494 117.907 120.400 0.002 0.000 2.144 164 D HA -0.263 nan 4.640 nan 0.000 0.200 164 D C 2.064 178.388 176.300 0.040 0.000 0.978 164 D CA 4.424 58.435 54.000 0.019 0.000 0.833 164 D CB -0.847 39.952 40.800 -0.002 0.000 0.961 164 D HN 0.348 8.696 8.370 -0.036 0.000 0.470 165 E N 0.760 120.988 120.200 0.047 0.000 2.038 165 E HA -0.376 nan 4.350 nan 0.000 0.195 165 E C 1.521 178.193 176.600 0.120 0.000 1.000 165 E CA 2.751 59.203 56.400 0.086 0.000 0.803 165 E CB -0.005 29.764 29.700 0.116 0.000 0.750 165 E HN -0.295 8.080 8.360 0.025 0.000 0.448 166 A N -0.181 122.730 122.820 0.152 0.000 1.858 166 A HA -0.253 nan 4.320 nan 0.000 0.216 166 A C 2.285 179.881 177.584 0.020 0.000 1.190 166 A CA 3.199 55.338 52.037 0.170 0.000 0.617 166 A CB -0.669 18.472 19.000 0.235 0.000 0.827 166 A HN -0.028 8.207 8.150 0.142 0.000 0.443 167 L N -2.612 118.615 121.223 0.006 0.000 2.127 167 L HA -0.518 nan 4.340 nan 0.000 0.211 167 L C 2.313 179.173 176.870 -0.016 0.000 1.089 167 L CA 2.984 57.800 54.840 -0.040 0.000 0.757 167 L CB -0.702 41.401 42.059 0.075 0.000 0.899 167 L HN 0.379 8.533 8.230 0.051 0.107 0.434 168 N N -0.626 118.089 118.700 0.025 0.000 2.039 168 N HA -0.355 nan 4.740 nan 0.000 0.193 168 N C 2.050 177.569 175.510 0.015 0.000 1.044 168 N CA 3.605 56.679 53.050 0.040 0.000 0.847 168 N CB -0.065 38.451 38.487 0.048 0.000 1.030 168 N HN 0.007 8.411 8.380 0.040 0.000 0.422 169 N N -1.074 117.636 118.700 0.017 0.000 2.149 169 N HA -0.353 nan 4.740 nan 0.000 0.188 169 N C 1.208 176.665 175.510 -0.088 0.000 1.019 169 N CA 2.980 56.053 53.050 0.039 0.000 0.857 169 N CB 0.110 38.683 38.487 0.143 0.000 0.997 169 N HN -0.371 8.033 8.380 0.039 0.000 0.426 170 R N -1.991 118.302 120.500 -0.344 0.000 2.066 170 R HA -0.127 nan 4.340 nan 0.000 0.224 170 R C 0.820 176.786 176.300 -0.556 0.000 1.122 170 R CA 2.537 58.123 56.100 -0.855 0.000 0.974 170 R CB 0.654 30.238 30.300 -1.193 0.000 0.871 170 R HN -0.245 7.835 8.270 -0.262 0.032 0.435 171 F N -2.968 116.892 119.950 -0.149 0.000 2.403 171 F HA 0.042 nan 4.527 nan 0.000 0.263 171 F C 1.663 177.436 175.800 -0.046 0.000 1.020 171 F CA 0.776 58.724 58.000 -0.088 0.000 1.091 171 F CB -0.018 38.947 39.000 -0.059 0.000 1.141 171 F HN -0.446 7.726 8.300 -0.213 0.000 0.633 172 Q N -1.250 118.663 119.800 0.189 0.000 2.028 172 Q HA -0.440 nan 4.340 nan 0.000 0.215 172 Q C 2.364 178.410 176.000 0.077 0.000 1.041 172 Q CA 2.804 58.670 55.803 0.106 0.000 0.897 172 Q CB -0.077 28.708 28.738 0.078 0.000 1.017 172 Q HN -0.336 8.060 8.270 0.211 0.000 0.418 173 I N -3.405 117.203 120.570 0.063 0.000 4.792 173 I HA -0.454 nan 4.170 nan 0.000 0.050 173 I C 0.674 176.819 176.117 0.047 0.000 0.633 173 I CA 2.610 63.942 61.300 0.054 0.000 0.487 173 I CB -0.772 37.263 38.000 0.057 0.000 0.488 173 I HN -0.133 8.112 8.210 0.058 0.000 0.159 174 K N -1.724 118.703 120.400 0.046 0.000 2.929 174 K HA 0.215 nan 4.320 nan 0.000 0.155 174 K C -0.365 176.254 176.600 0.032 0.000 1.096 174 K CA -0.120 56.188 56.287 0.036 0.000 1.123 174 K CB 1.020 33.539 32.500 0.032 0.000 0.757 174 K HN 0.206 8.488 8.250 0.053 0.000 0.405 175 G N 0.000 108.822 108.800 0.036 0.000 5.446 175 G HA2 0.000 nan 3.960 nan 0.000 0.244 175 G HA3 0.000 nan 3.960 nan 0.000 0.244 175 G CA 0.000 45.116 45.100 0.027 0.000 0.502 175 G HN 0.000 8.317 8.290 0.045 0.000 0.925