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 3clo_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXDVLQKEID EVYATHPTAH EALDNGIVEQ HQQFVRSLTE VNGGCAVISD DATA SEQUENCE LSNRKSYVTV HPWANFLGLT PEEAALSVID SXDEDCIYRR IHPEDLVEKR DATA SEQUENCE LXEYKFFQKT FSXSPGERLK YRGRCRLRXX NEKGVYQYID NLVQIXQNTP DATA SEQUENCE AGNVWLIFCL YSLSADQRPE QGIYATITQX ERGEVETLSL SEEHRNILSE DATA SEQUENCE REKEILRCIR KGLSSKEIAA TLYISVNTVN RHRQNILEKL SVGNSIEACR DATA SEQUENCE AAELXKLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 0 G C 0.000 174.901 174.900 0.002 0.000 0.946 0 G CA 0.000 45.108 45.100 0.014 0.000 0.502 3 V N -0.639 119.208 119.914 -0.112 0.000 3.074 3 V HA 0.670 4.790 4.120 0.001 0.000 0.314 3 V C 1.181 177.180 176.094 -0.159 0.000 1.117 3 V CA -0.814 61.409 62.300 -0.127 0.000 1.014 3 V CB 1.631 33.373 31.823 -0.135 0.000 1.057 3 V HN 0.838 nan 8.190 nan 0.000 0.438 4 L N -0.584 120.526 121.223 -0.187 0.000 4.429 4 L HA -0.287 4.053 4.340 0.001 0.000 0.422 4 L C 1.937 178.656 176.870 -0.252 0.000 1.149 4 L CA 1.322 55.999 54.840 -0.271 0.000 0.972 4 L CB -1.504 40.354 42.059 -0.335 0.000 2.059 4 L HN 0.957 nan 8.230 nan 0.000 0.870 5 Q N 0.434 120.127 119.800 -0.179 0.000 2.061 5 Q HA -0.252 4.089 4.340 0.001 0.000 0.204 5 Q C 2.146 178.054 176.000 -0.153 0.000 0.984 5 Q CA 2.220 57.935 55.803 -0.147 0.000 0.846 5 Q CB -0.055 28.621 28.738 -0.103 0.000 0.902 5 Q HN 0.581 nan 8.270 nan 0.000 0.421 6 K N 0.925 121.237 120.400 -0.147 0.000 2.026 6 K HA -0.227 4.093 4.320 0.001 0.000 0.208 6 K C 1.741 178.236 176.600 -0.175 0.000 1.048 6 K CA 1.648 57.856 56.287 -0.131 0.000 0.929 6 K CB 0.128 32.564 32.500 -0.106 0.000 0.713 6 K HN 0.042 nan 8.250 nan 0.000 0.439 7 E N 0.733 120.771 120.200 -0.271 0.000 2.077 7 E HA -0.137 4.213 4.350 0.001 0.000 0.193 7 E C 1.892 178.323 176.600 -0.282 0.000 0.989 7 E CA 1.394 57.577 56.400 -0.361 0.000 0.800 7 E CB -0.068 29.141 29.700 -0.818 0.000 0.746 7 E HN 0.376 nan 8.360 nan 0.000 0.452 8 I N 0.909 121.279 120.570 -0.333 0.000 2.252 8 I HA -0.220 3.950 4.170 0.001 0.000 0.245 8 I C 1.396 177.143 176.117 -0.617 0.000 1.102 8 I CA 0.969 62.056 61.300 -0.354 0.000 1.385 8 I CB -0.159 37.672 38.000 -0.282 0.000 1.064 8 I HN 0.028 nan 8.210 nan 0.000 0.414 9 D N 0.826 121.010 120.400 -0.361 0.000 2.218 9 D HA -0.163 4.477 4.640 0.001 0.000 0.204 9 D C 2.069 178.296 176.300 -0.122 0.000 0.976 9 D CA 1.039 54.931 54.000 -0.180 0.000 0.853 9 D CB -0.099 40.675 40.800 -0.044 0.000 0.939 9 D HN 0.400 nan 8.370 nan 0.000 0.481 10 E N -0.089 120.030 120.200 -0.135 0.000 2.072 10 E HA -0.093 4.257 4.350 0.001 0.000 0.191 10 E C 2.223 178.763 176.600 -0.100 0.000 0.985 10 E CA 0.484 56.840 56.400 -0.073 0.000 0.801 10 E CB 0.216 29.890 29.700 -0.043 0.000 0.750 10 E HN 0.079 nan 8.360 nan 0.000 0.452 11 V N 0.832 120.623 119.914 -0.204 0.000 2.295 11 V HA -0.270 3.850 4.120 0.001 0.000 0.246 11 V C 1.997 177.833 176.094 -0.430 0.000 1.049 11 V CA 1.674 63.769 62.300 -0.342 0.000 1.024 11 V CB -0.684 30.848 31.823 -0.486 0.000 0.648 11 V HN 0.258 nan 8.190 nan 0.000 0.447 12 Y N 0.881 120.898 120.300 -0.472 0.000 2.193 12 Y HA -0.198 4.352 4.550 0.000 0.000 0.285 12 Y C 2.548 178.420 175.900 -0.046 0.000 1.166 12 Y CA 0.830 58.754 58.100 -0.294 0.000 1.181 12 Y CB -1.427 36.926 38.460 -0.179 0.000 0.976 12 Y HN 0.240 nan 8.280 nan 0.000 0.520 13 A N -0.322 122.567 122.820 0.114 0.000 2.172 13 A HA -0.122 4.199 4.320 0.001 0.000 0.216 13 A C 2.197 179.845 177.584 0.106 0.000 1.154 13 A CA 1.694 53.791 52.037 0.099 0.000 0.701 13 A CB -1.142 17.892 19.000 0.056 0.000 0.789 13 A HN 0.529 nan 8.150 nan 0.000 0.465 14 T N -3.239 111.393 114.554 0.130 0.000 3.085 14 T HA 0.004 4.355 4.350 0.001 0.000 0.263 14 T C 0.558 175.479 174.700 0.368 0.000 1.127 14 T CA 0.587 62.805 62.100 0.197 0.000 1.103 14 T CB -0.484 68.499 68.868 0.191 0.000 0.921 14 T HN 0.625 nan 8.240 nan 0.000 0.510 15 H N 2.223 121.388 119.070 0.158 0.000 2.511 15 H HA 0.311 4.867 4.556 0.000 0.000 0.328 15 H C -2.479 172.857 175.328 0.014 0.000 1.044 15 H CA -2.391 53.717 56.048 0.100 0.000 1.212 15 H CB 1.887 31.747 29.762 0.163 0.000 1.428 15 H HN 0.135 nan 8.280 nan 0.000 0.483 16 P HA 0.061 nan 4.420 nan 0.000 0.214 16 P C 0.535 177.778 177.300 -0.095 0.000 1.826 16 P CA -0.253 62.735 63.100 -0.186 0.000 0.977 16 P CB -0.026 31.441 31.700 -0.388 0.000 1.930 17 T N 0.145 114.706 114.554 0.013 0.000 2.821 17 T HA -0.093 4.257 4.350 0.001 0.000 0.267 17 T C 1.878 176.580 174.700 0.004 0.000 1.046 17 T CA 1.479 63.573 62.100 -0.010 0.000 1.139 17 T CB -0.234 68.646 68.868 0.020 0.000 0.871 17 T HN 0.268 nan 8.240 nan 0.000 0.454 18 A N 0.981 123.873 122.820 0.119 0.000 2.216 18 A HA -0.069 4.251 4.320 0.001 0.000 0.214 18 A C 1.580 179.261 177.584 0.161 0.000 1.160 18 A CA 0.989 53.109 52.037 0.138 0.000 0.725 18 A CB -0.621 18.475 19.000 0.160 0.000 0.784 18 A HN 0.520 nan 8.150 nan 0.000 0.472 19 H N 0.009 119.048 119.070 -0.052 0.000 2.539 19 H HA 0.251 4.807 4.556 0.001 0.000 0.269 19 H C 0.022 175.307 175.328 -0.071 0.000 0.980 19 H CA -0.032 55.987 56.048 -0.049 0.000 1.152 19 H CB 0.165 29.907 29.762 -0.034 0.000 1.407 19 H HN 0.580 nan 8.280 nan 0.000 0.564 20 E N 0.351 120.553 120.200 0.003 0.000 2.242 20 E HA 0.560 4.910 4.350 0.001 0.000 0.275 20 E C -0.339 176.193 176.600 -0.113 0.000 1.002 20 E CA -0.907 55.445 56.400 -0.079 0.000 0.841 20 E CB 1.767 31.373 29.700 -0.157 0.000 1.109 20 E HN 0.185 nan 8.360 nan 0.000 0.394 21 A N 4.144 126.905 122.820 -0.098 0.000 2.527 21 A HA 0.315 4.636 4.320 0.001 0.000 0.313 21 A C -0.351 177.160 177.584 -0.123 0.000 1.410 21 A CA -0.250 51.736 52.037 -0.086 0.000 1.060 21 A CB -0.452 18.517 19.000 -0.050 0.000 1.137 21 A HN 0.474 nan 8.150 nan 0.000 0.542 22 L N 1.371 122.493 121.223 -0.168 0.000 2.334 22 L HA 0.385 4.726 4.340 0.001 0.000 0.272 22 L C -0.061 176.806 176.870 -0.004 0.000 1.020 22 L CA -1.047 53.645 54.840 -0.246 0.000 0.812 22 L CB 1.561 43.215 42.059 -0.675 0.000 1.264 22 L HN 0.587 nan 8.230 nan 0.000 0.439 23 D N 1.094 121.577 120.400 0.139 0.000 2.317 23 D HA 0.001 4.641 4.640 0.001 0.000 0.252 23 D C 0.542 177.054 176.300 0.355 0.000 1.174 23 D CA 0.238 54.373 54.000 0.225 0.000 0.866 23 D CB 0.790 41.715 40.800 0.208 0.000 1.127 23 D HN 0.439 nan 8.370 nan 0.000 0.467 24 N N 2.560 121.393 118.700 0.222 0.000 2.409 24 N HA -0.069 4.671 4.740 0.001 0.000 0.179 24 N C 1.623 177.196 175.510 0.104 0.000 1.032 24 N CA 0.568 53.737 53.050 0.200 0.000 0.898 24 N CB 0.173 38.735 38.487 0.125 0.000 0.971 24 N HN 0.594 nan 8.380 nan 0.000 0.441 25 G N 1.152 109.999 108.800 0.078 0.000 2.462 25 G HA2 -0.166 3.794 3.960 0.001 0.000 0.220 25 G HA3 -0.166 3.794 3.960 0.001 0.000 0.220 25 G C 1.582 176.467 174.900 -0.025 0.000 1.121 25 G CA 0.241 45.351 45.100 0.018 0.000 0.758 25 G HN 0.281 nan 8.290 nan 0.000 0.559 26 I N 0.343 120.909 120.570 -0.006 0.000 2.252 26 I HA -0.135 4.035 4.170 0.001 0.000 0.245 26 I C 2.662 178.685 176.117 -0.158 0.000 1.102 26 I CA 0.484 61.709 61.300 -0.125 0.000 1.385 26 I CB -0.136 37.770 38.000 -0.157 0.000 1.064 26 I HN 0.027 nan 8.210 nan 0.000 0.414 27 V N 1.077 120.917 119.914 -0.123 0.000 2.427 27 V HA -0.241 3.879 4.120 0.001 0.000 0.248 27 V C 2.976 179.025 176.094 -0.074 0.000 1.051 27 V CA 2.274 64.521 62.300 -0.088 0.000 1.048 27 V CB -1.335 30.468 31.823 -0.035 0.000 0.666 27 V HN 0.598 nan 8.190 nan 0.000 0.456 28 E N -0.517 119.633 120.200 -0.083 0.000 2.072 28 E HA -0.275 4.075 4.350 0.001 0.000 0.191 28 E C 2.081 178.635 176.600 -0.077 0.000 0.985 28 E CA 1.320 57.669 56.400 -0.085 0.000 0.801 28 E CB -0.546 29.114 29.700 -0.066 0.000 0.750 28 E HN 0.602 nan 8.360 nan 0.000 0.452 29 Q N -0.311 119.418 119.800 -0.119 0.000 2.096 29 Q HA -0.150 4.191 4.340 0.001 0.000 0.204 29 Q C 2.059 177.971 176.000 -0.147 0.000 0.982 29 Q CA 1.580 57.285 55.803 -0.164 0.000 0.850 29 Q CB -0.269 28.305 28.738 -0.273 0.000 0.901 29 Q HN 0.752 nan 8.270 nan 0.000 0.422 30 H N 0.332 119.361 119.070 -0.068 0.000 2.428 30 H HA -0.012 4.544 4.556 0.000 0.000 0.296 30 H C 2.015 177.357 175.328 0.025 0.000 1.062 30 H CA 0.995 57.026 56.048 -0.028 0.000 1.350 30 H CB 0.263 29.963 29.762 -0.103 0.000 1.403 30 H HN 0.381 nan 8.280 nan 0.000 0.533 31 Q N 0.430 120.283 119.800 0.088 0.000 2.167 31 Q HA -0.130 4.210 4.340 0.001 0.000 0.202 31 Q C 2.216 178.230 176.000 0.024 0.000 0.970 31 Q CA 1.010 56.836 55.803 0.038 0.000 0.855 31 Q CB 0.111 28.819 28.738 -0.051 0.000 0.911 31 Q HN 0.563 nan 8.270 nan 0.000 0.438 32 Q N -0.480 119.332 119.800 0.021 0.000 2.083 32 Q HA -0.141 4.199 4.340 0.001 0.000 0.198 32 Q C 1.803 177.827 176.000 0.040 0.000 0.969 32 Q CA 1.043 56.855 55.803 0.014 0.000 0.838 32 Q CB -0.136 28.604 28.738 0.004 0.000 0.900 32 Q HN 0.319 nan 8.270 nan 0.000 0.436 33 F N 0.779 120.696 119.950 -0.054 0.000 2.134 33 F HA -0.195 4.332 4.527 0.001 0.000 0.299 33 F C 1.871 177.651 175.800 -0.034 0.000 1.097 33 F CA 1.039 59.006 58.000 -0.055 0.000 1.264 33 F CB -0.300 38.650 39.000 -0.083 0.000 1.001 33 F HN -0.201 nan 8.300 nan 0.000 0.479 34 V N 0.989 120.741 119.914 -0.270 0.000 2.427 34 V HA -0.222 3.898 4.120 0.001 0.000 0.248 34 V C 2.566 178.556 176.094 -0.173 0.000 1.051 34 V CA 1.951 64.075 62.300 -0.292 0.000 1.048 34 V CB -0.599 31.219 31.823 -0.009 0.000 0.666 34 V HN 0.279 nan 8.190 nan 0.000 0.456 35 R N -0.258 120.184 120.500 -0.096 0.000 2.081 35 R HA -0.120 4.220 4.340 0.001 0.000 0.235 35 R C 2.584 178.832 176.300 -0.087 0.000 1.131 35 R CA 1.677 57.742 56.100 -0.059 0.000 0.960 35 R CB -0.450 29.828 30.300 -0.035 0.000 0.856 35 R HN 0.452 nan 8.270 nan 0.000 0.436 36 S N 1.328 116.953 115.700 -0.125 0.000 2.356 36 S HA -0.142 4.328 4.470 0.001 0.000 0.223 36 S C 1.815 176.319 174.600 -0.160 0.000 1.032 36 S CA 1.023 59.154 58.200 -0.114 0.000 1.005 36 S CB -0.271 62.887 63.200 -0.071 0.000 0.867 36 S HN 0.163 nan 8.310 nan 0.000 0.449 37 L N 2.239 123.273 121.223 -0.314 0.000 2.042 37 L HA -0.128 4.212 4.340 0.001 0.000 0.210 37 L C 2.562 179.355 176.870 -0.128 0.000 1.076 37 L CA 2.383 57.056 54.840 -0.277 0.000 0.749 37 L CB -1.482 40.280 42.059 -0.495 0.000 0.893 37 L HN 0.518 nan 8.230 nan 0.000 0.432 38 T N -4.146 110.351 114.554 -0.096 0.000 2.915 38 T HA -0.164 4.186 4.350 0.001 0.000 0.269 38 T C 1.659 176.248 174.700 -0.186 0.000 1.071 38 T CA 1.329 63.404 62.100 -0.042 0.000 1.132 38 T CB -0.539 68.360 68.868 0.051 0.000 0.878 38 T HN 0.477 nan 8.240 nan 0.000 0.479 39 E N 0.330 120.440 120.200 -0.151 0.000 2.347 39 E HA 0.022 4.373 4.350 0.001 0.000 0.196 39 E C 1.936 178.398 176.600 -0.229 0.000 1.008 39 E CA 0.407 56.657 56.400 -0.251 0.000 0.852 39 E CB 0.037 29.684 29.700 -0.088 0.000 0.783 39 E HN 0.411 nan 8.360 nan 0.000 0.505 40 V N 1.669 121.511 119.914 -0.121 0.000 2.581 40 V HA -0.126 3.994 4.120 0.001 0.000 0.240 40 V C 1.690 177.789 176.094 0.008 0.000 1.054 40 V CA 1.439 63.724 62.300 -0.026 0.000 1.076 40 V CB -0.204 31.617 31.823 -0.004 0.000 0.748 40 V HN 0.364 nan 8.190 nan 0.000 0.474 41 N N 1.163 119.859 118.700 -0.008 0.000 2.398 41 N HA 0.098 4.838 4.740 0.001 0.000 0.188 41 N C 1.426 176.995 175.510 0.099 0.000 1.122 41 N CA 0.863 53.944 53.050 0.052 0.000 0.866 41 N CB -0.019 38.506 38.487 0.064 0.000 0.970 41 N HN 0.450 nan 8.380 nan 0.000 0.462 42 G N -1.183 107.611 108.800 -0.009 0.000 2.258 42 G HA2 -0.176 3.784 3.960 0.001 0.000 0.274 42 G HA3 -0.176 3.784 3.960 0.001 0.000 0.274 42 G C 0.381 175.441 174.900 0.268 0.000 1.021 42 G CA 0.662 45.796 45.100 0.057 0.000 0.798 42 G HN 0.841 nan 8.290 nan 0.000 0.507 43 G N -1.925 107.017 108.800 0.237 0.000 3.234 43 G HA2 0.581 4.541 3.960 0.001 0.000 0.159 43 G HA3 0.581 4.541 3.960 0.001 0.000 0.159 43 G C -0.200 174.846 174.900 0.243 0.000 1.175 43 G CA 0.265 45.597 45.100 0.388 0.000 0.900 43 G HN 1.374 nan 8.290 nan 0.000 0.621 44 C N -0.316 119.156 119.300 0.287 0.000 2.609 44 C HA 0.857 5.317 4.460 0.001 0.000 0.313 44 C C -0.185 174.956 174.990 0.251 0.000 1.175 44 C CA 0.112 59.252 59.018 0.203 0.000 1.434 44 C CB 0.361 28.171 27.740 0.117 0.000 2.005 44 C HN 1.120 nan 8.230 nan 0.000 0.471 45 A N 4.637 127.577 122.820 0.199 0.000 2.355 45 A HA 0.849 5.170 4.320 0.001 0.000 0.317 45 A C -1.273 176.441 177.584 0.216 0.000 1.094 45 A CA -0.395 51.781 52.037 0.232 0.000 0.764 45 A CB 1.438 20.620 19.000 0.304 0.000 1.230 45 A HN 1.115 nan 8.150 nan 0.000 0.448 46 V N 3.250 123.291 119.914 0.212 0.000 2.487 46 V HA 0.430 4.551 4.120 0.001 0.000 0.298 46 V C -0.512 175.730 176.094 0.247 0.000 1.028 46 V CA -0.195 62.220 62.300 0.192 0.000 0.860 46 V CB 1.487 33.398 31.823 0.146 0.000 0.991 46 V HN 0.746 nan 8.190 nan 0.000 0.427 47 I N 3.303 124.016 120.570 0.238 0.000 2.354 47 I HA 0.364 4.534 4.170 0.001 0.000 0.286 47 I C 0.167 176.313 176.117 0.048 0.000 1.007 47 I CA -0.004 61.436 61.300 0.233 0.000 1.167 47 I CB 1.662 39.856 38.000 0.323 0.000 1.320 47 I HN 0.521 nan 8.210 nan 0.000 0.458 48 S N 4.644 120.369 115.700 0.042 0.000 2.452 48 S HA 0.181 4.651 4.470 0.001 0.000 0.284 48 S C -0.323 174.244 174.600 -0.055 0.000 1.171 48 S CA -0.491 57.675 58.200 -0.057 0.000 1.064 48 S CB 0.875 64.072 63.200 -0.004 0.000 0.967 48 S HN 0.480 nan 8.310 nan 0.000 0.484 49 D N 3.125 123.460 120.400 -0.110 0.000 2.443 49 D HA 0.233 4.874 4.640 0.001 0.000 0.221 49 D C 0.563 176.892 176.300 0.049 0.000 1.097 49 D CA -0.542 53.496 54.000 0.063 0.000 0.865 49 D CB 0.854 41.734 40.800 0.133 0.000 1.034 49 D HN 0.226 nan 8.370 nan 0.000 0.511 50 L N 2.978 124.238 121.223 0.061 0.000 2.362 50 L HA -0.127 4.214 4.340 0.001 0.000 0.219 50 L C 2.519 179.415 176.870 0.043 0.000 1.134 50 L CA 1.073 55.901 54.840 -0.021 0.000 0.807 50 L CB -0.620 41.412 42.059 -0.045 0.000 0.927 50 L HN 0.446 nan 8.230 nan 0.000 0.447 51 S N 0.198 115.960 115.700 0.103 0.000 2.423 51 S HA -0.096 4.374 4.470 0.001 0.000 0.231 51 S C 1.424 176.058 174.600 0.058 0.000 1.014 51 S CA 1.139 59.361 58.200 0.037 0.000 0.965 51 S CB -0.370 62.798 63.200 -0.053 0.000 0.785 51 S HN 0.652 nan 8.310 nan 0.000 0.495 52 N N -0.453 118.296 118.700 0.081 0.000 2.143 52 N HA 0.163 4.903 4.740 0.001 0.000 0.229 52 N C -0.272 175.260 175.510 0.036 0.000 1.294 52 N CA -0.339 52.751 53.050 0.066 0.000 0.883 52 N CB -0.105 38.444 38.487 0.103 0.000 1.148 52 N HN 0.038 nan 8.380 nan 0.000 0.511 53 R N 0.089 120.594 120.500 0.008 0.000 3.525 53 R HA -0.162 4.178 4.340 0.001 0.000 0.276 53 R C -0.858 175.418 176.300 -0.039 0.000 1.116 53 R CA 0.688 56.774 56.100 -0.023 0.000 0.745 53 R CB -2.351 27.952 30.300 0.005 0.000 1.185 53 R HN 0.585 nan 8.270 nan 0.000 0.454 54 K N -0.154 120.195 120.400 -0.086 0.000 2.267 54 K HA 0.522 4.842 4.320 0.001 0.000 0.246 54 K C -0.168 176.195 176.600 -0.395 0.000 0.954 54 K CA -0.583 55.605 56.287 -0.166 0.000 0.824 54 K CB 2.083 34.526 32.500 -0.095 0.000 1.167 54 K HN -0.080 nan 8.250 nan 0.000 0.431 55 S N 1.203 116.688 115.700 -0.359 0.000 2.503 55 S HA 0.477 4.947 4.470 0.001 0.000 0.301 55 S C -1.461 172.902 174.600 -0.394 0.000 1.087 55 S CA -0.663 57.307 58.200 -0.382 0.000 1.042 55 S CB 0.432 63.572 63.200 -0.099 0.000 1.043 55 S HN 0.309 nan 8.310 nan 0.000 0.489 56 Y N 1.200 121.546 120.300 0.077 0.000 2.328 56 Y HA 0.537 5.087 4.550 0.000 0.000 0.337 56 Y C -0.128 175.814 175.900 0.071 0.000 0.966 56 Y CA -1.117 57.023 58.100 0.065 0.000 1.136 56 Y CB 0.565 39.063 38.460 0.064 0.000 1.170 56 Y HN 0.226 nan 8.280 nan 0.000 0.470 57 V N 3.342 123.360 119.914 0.173 0.000 2.459 57 V HA 0.550 4.671 4.120 0.001 0.000 0.295 57 V C -0.225 175.923 176.094 0.090 0.000 1.029 57 V CA -0.678 61.687 62.300 0.108 0.000 0.874 57 V CB 1.837 33.690 31.823 0.050 0.000 0.985 57 V HN 0.826 nan 8.190 nan 0.000 0.438 58 T N 4.195 118.801 114.554 0.087 0.000 2.809 58 T HA 0.603 4.953 4.350 0.001 0.000 0.284 58 T C -0.523 174.202 174.700 0.041 0.000 0.992 58 T CA -0.426 61.707 62.100 0.056 0.000 0.957 58 T CB 1.555 70.462 68.868 0.065 0.000 0.942 58 T HN 0.343 nan 8.240 nan 0.000 0.439 59 V N 4.076 123.990 119.914 0.000 0.000 2.444 59 V HA 0.324 4.444 4.120 0.001 0.000 0.294 59 V C 0.070 176.143 176.094 -0.034 0.000 1.022 59 V CA -0.984 61.302 62.300 -0.022 0.000 0.850 59 V CB 1.330 33.111 31.823 -0.071 0.000 0.992 59 V HN 0.849 nan 8.190 nan 0.000 0.426 60 H N 6.831 125.850 119.070 -0.084 0.000 2.629 60 H HA 0.229 4.785 4.556 0.001 0.000 0.357 60 H C -1.803 173.449 175.328 -0.127 0.000 1.121 60 H CA -1.563 54.405 56.048 -0.134 0.000 1.406 60 H CB 2.345 32.026 29.762 -0.135 0.000 1.456 60 H HN 0.353 nan 8.280 nan 0.000 0.579 61 P HA -0.148 nan 4.420 nan 0.000 0.220 61 P C 0.712 178.110 177.300 0.164 0.000 1.144 61 P CA 1.032 63.996 63.100 -0.226 0.000 0.800 61 P CB 0.048 31.533 31.700 -0.358 0.000 0.772 62 W N -0.849 120.617 121.300 0.278 0.000 3.256 62 W HA 0.383 5.043 4.660 0.000 0.000 0.269 62 W C 1.050 177.631 176.519 0.102 0.000 1.310 62 W CA -0.629 56.842 57.345 0.211 0.000 1.673 62 W CB -1.287 28.324 29.460 0.251 0.000 1.115 62 W HN -0.091 nan 8.180 nan 0.000 0.686 63 A N 1.313 124.235 122.820 0.170 0.000 3.033 63 A HA 0.072 4.392 4.320 0.001 0.000 0.250 63 A C 1.436 178.759 177.584 -0.436 0.000 1.633 63 A CA 0.028 51.907 52.037 -0.264 0.000 1.290 63 A CB -0.980 17.796 19.000 -0.373 0.000 1.048 63 A HN 0.104 nan 8.150 nan 0.000 0.648 64 N N 0.391 119.017 118.700 -0.123 0.000 2.453 64 N HA -0.152 4.589 4.740 0.001 0.000 0.183 64 N C 1.263 176.717 175.510 -0.093 0.000 1.041 64 N CA 1.429 54.428 53.050 -0.084 0.000 0.900 64 N CB -0.402 38.101 38.487 0.027 0.000 0.961 64 N HN 0.851 nan 8.380 nan 0.000 0.443 65 F N 0.084 120.058 119.950 0.042 0.000 2.408 65 F HA 0.060 4.587 4.527 0.001 0.000 0.300 65 F C 1.797 177.597 175.800 0.001 0.000 1.090 65 F CA 0.472 58.487 58.000 0.025 0.000 1.427 65 F CB -0.861 38.168 39.000 0.048 0.000 1.070 65 F HN -0.107 nan 8.300 nan 0.000 0.549 66 L N 0.880 121.838 121.223 -0.442 0.000 2.217 66 L HA 0.152 4.492 4.340 0.001 0.000 0.211 66 L C 2.056 178.844 176.870 -0.137 0.000 1.107 66 L CA 0.925 55.606 54.840 -0.265 0.000 0.783 66 L CB -1.194 40.609 42.059 -0.427 0.000 0.919 66 L HN 0.506 nan 8.230 nan 0.000 0.442 67 G N 0.881 109.602 108.800 -0.131 0.000 2.198 67 G HA2 -0.283 3.677 3.960 0.001 0.000 0.260 67 G HA3 -0.283 3.677 3.960 0.001 0.000 0.260 67 G C 0.234 175.080 174.900 -0.090 0.000 1.025 67 G CA -0.047 45.000 45.100 -0.088 0.000 0.769 67 G HN 0.225 nan 8.290 nan 0.000 0.507 68 L N 0.927 122.082 121.223 -0.113 0.000 2.452 68 L HA 0.418 4.758 4.340 0.001 0.000 0.267 68 L C 1.635 178.461 176.870 -0.072 0.000 1.188 68 L CA 0.101 54.884 54.840 -0.095 0.000 0.821 68 L CB 0.538 42.529 42.059 -0.113 0.000 1.102 68 L HN 0.420 nan 8.230 nan 0.000 0.470 69 T N -1.258 113.262 114.554 -0.057 0.000 2.882 69 T HA 0.201 4.551 4.350 0.001 0.000 0.287 69 T C -1.827 172.847 174.700 -0.044 0.000 1.014 69 T CA -1.680 60.393 62.100 -0.044 0.000 1.049 69 T CB 1.089 69.936 68.868 -0.035 0.000 1.001 69 T HN 0.359 nan 8.240 nan 0.000 0.525 70 P HA -0.167 nan 4.420 nan 0.000 0.218 70 P C 1.412 178.692 177.300 -0.033 0.000 1.154 70 P CA 1.260 64.339 63.100 -0.035 0.000 0.872 70 P CB 0.111 31.794 31.700 -0.027 0.000 0.790 71 E N -0.369 119.814 120.200 -0.028 0.000 2.107 71 E HA -0.181 4.169 4.350 0.001 0.000 0.191 71 E C 1.737 178.321 176.600 -0.025 0.000 0.982 71 E CA 0.862 57.248 56.400 -0.023 0.000 0.809 71 E CB -0.142 29.547 29.700 -0.018 0.000 0.756 71 E HN 0.315 nan 8.360 nan 0.000 0.459 72 E N -0.392 119.789 120.200 -0.032 0.000 2.285 72 E HA -0.079 4.272 4.350 0.001 0.000 0.194 72 E C 1.709 178.281 176.600 -0.047 0.000 0.997 72 E CA 0.556 56.934 56.400 -0.037 0.000 0.845 72 E CB 0.178 29.851 29.700 -0.045 0.000 0.782 72 E HN 0.267 nan 8.360 nan 0.000 0.491 73 A N 1.173 123.961 122.820 -0.052 0.000 1.975 73 A HA 0.155 4.475 4.320 0.001 0.000 0.215 73 A C 2.324 179.879 177.584 -0.048 0.000 1.170 73 A CA 0.905 52.905 52.037 -0.061 0.000 0.656 73 A CB -0.213 18.744 19.000 -0.072 0.000 0.821 73 A HN 0.243 nan 8.150 nan 0.000 0.449 74 A N -0.188 122.609 122.820 -0.038 0.000 2.076 74 A HA 0.117 4.437 4.320 0.001 0.000 0.220 74 A C 1.088 178.662 177.584 -0.017 0.000 1.160 74 A CA 0.330 52.349 52.037 -0.029 0.000 0.653 74 A CB -0.667 18.319 19.000 -0.024 0.000 0.801 74 A HN 0.473 nan 8.150 nan 0.000 0.455 75 L N -1.072 120.143 121.223 -0.013 0.000 2.514 75 L HA 0.218 4.558 4.340 0.001 0.000 0.280 75 L C 1.587 178.467 176.870 0.016 0.000 1.223 75 L CA 0.389 55.232 54.840 0.004 0.000 0.864 75 L CB 0.845 42.906 42.059 0.004 0.000 1.118 75 L HN 0.431 nan 8.230 nan 0.000 0.494 76 S N 2.387 118.110 115.700 0.038 0.000 2.727 76 S HA 0.366 4.836 4.470 0.001 0.000 0.249 76 S C 0.219 174.894 174.600 0.126 0.000 1.079 76 S CA -0.026 58.212 58.200 0.064 0.000 0.912 76 S CB 0.808 64.035 63.200 0.044 0.000 0.861 76 S HN 0.260 nan 8.310 nan 0.000 0.484 77 V N 2.596 122.581 119.914 0.118 0.000 2.488 77 V HA 0.474 4.594 4.120 0.001 0.000 0.293 77 V C -0.711 175.433 176.094 0.084 0.000 1.027 77 V CA -0.788 61.608 62.300 0.161 0.000 0.862 77 V CB 1.170 33.116 31.823 0.205 0.000 1.008 77 V HN 0.313 nan 8.190 nan 0.000 0.428 78 I N 2.186 122.786 120.570 0.050 0.000 2.566 78 I HA 0.360 4.530 4.170 0.001 0.000 0.303 78 I C 1.016 177.140 176.117 0.012 0.000 0.983 78 I CA -0.430 60.887 61.300 0.029 0.000 1.235 78 I CB 1.641 39.657 38.000 0.027 0.000 1.386 78 I HN 0.919 nan 8.210 nan 0.000 0.494 79 D N 1.309 121.722 120.400 0.022 0.000 2.358 79 D HA 0.312 4.953 4.640 0.001 0.000 0.224 79 D C 0.733 177.044 176.300 0.017 0.000 1.123 79 D CA 0.602 54.614 54.000 0.019 0.000 0.833 79 D CB -0.079 40.737 40.800 0.028 0.000 0.946 79 D HN 0.831 nan 8.370 nan 0.000 0.505 83 E N 0.980 121.325 120.200 0.241 0.000 1.814 83 E HA 0.365 4.715 4.350 0.001 0.000 0.264 83 E C 0.533 177.165 176.600 0.054 0.000 1.179 83 E CA -0.079 56.337 56.400 0.027 0.000 0.972 83 E CB -0.287 29.342 29.700 -0.119 0.000 1.077 83 E HN 0.479 nan 8.360 nan 0.000 0.417 84 D N 0.655 121.156 120.400 0.169 0.000 2.149 84 D HA -0.160 4.480 4.640 0.001 0.000 0.198 84 D C 2.094 178.476 176.300 0.137 0.000 0.990 84 D CA 1.996 56.132 54.000 0.228 0.000 0.839 84 D CB -0.305 40.578 40.800 0.138 0.000 0.948 84 D HN 0.805 nan 8.370 nan 0.000 0.460 85 C N -0.275 119.046 119.300 0.036 0.000 2.594 85 C HA 0.204 4.664 4.460 0.001 0.000 0.265 85 C C 2.427 177.380 174.990 -0.062 0.000 1.351 85 C CA -0.585 58.431 59.018 -0.002 0.000 1.744 85 C CB -0.776 26.952 27.740 -0.019 0.000 1.890 85 C HN 0.085 nan 8.230 nan 0.000 0.551 86 I N 0.694 121.174 120.570 -0.151 0.000 2.277 86 I HA -0.042 4.128 4.170 0.001 0.000 0.243 86 I C 2.510 178.498 176.117 -0.216 0.000 1.094 86 I CA 1.522 62.646 61.300 -0.294 0.000 1.393 86 I CB -1.645 36.034 38.000 -0.535 0.000 1.078 86 I HN 0.215 nan 8.210 nan 0.000 0.417 87 Y N 1.663 121.948 120.300 -0.025 0.000 2.207 87 Y HA -0.170 4.380 4.550 0.000 0.000 0.287 87 Y C 2.637 178.552 175.900 0.026 0.000 1.156 87 Y CA 1.053 59.169 58.100 0.026 0.000 1.182 87 Y CB -0.671 37.819 38.460 0.049 0.000 0.979 87 Y HN 0.122 nan 8.280 nan 0.000 0.521 88 R N 0.150 120.745 120.500 0.158 0.000 2.200 88 R HA -0.097 4.244 4.340 0.001 0.000 0.234 88 R C 1.703 178.049 176.300 0.076 0.000 1.127 88 R CA 0.789 56.946 56.100 0.095 0.000 0.989 88 R CB -0.242 30.091 30.300 0.054 0.000 0.869 88 R HN 0.325 nan 8.270 nan 0.000 0.459 89 R N 0.325 120.861 120.500 0.060 0.000 2.276 89 R HA 0.209 4.550 4.340 0.001 0.000 0.196 89 R C 0.941 177.342 176.300 0.167 0.000 0.961 89 R CA 0.085 56.224 56.100 0.064 0.000 1.024 89 R CB -0.110 30.190 30.300 0.001 0.000 0.940 89 R HN 0.182 nan 8.270 nan 0.000 0.480 90 I N 1.965 122.643 120.570 0.179 0.000 2.529 90 I HA -0.001 4.169 4.170 0.001 0.000 0.284 90 I C 1.126 177.380 176.117 0.227 0.000 1.082 90 I CA -0.473 60.961 61.300 0.222 0.000 1.406 90 I CB 0.422 38.553 38.000 0.220 0.000 1.405 90 I HN 0.042 nan 8.210 nan 0.000 0.548 91 H N 8.684 127.791 119.070 0.061 0.000 3.125 91 H HA -0.018 4.538 4.556 0.001 0.000 0.310 91 H C -1.818 173.487 175.328 -0.039 0.000 0.980 91 H CA -0.965 54.975 56.048 -0.179 0.000 1.422 91 H CB 1.149 30.535 29.762 -0.626 0.000 1.432 91 H HN 0.359 nan 8.280 nan 0.000 0.577 92 P HA -0.153 nan 4.420 nan 0.000 0.216 92 P C 1.047 178.442 177.300 0.158 0.000 1.150 92 P CA 1.586 64.715 63.100 0.048 0.000 0.843 92 P CB 0.271 31.951 31.700 -0.033 0.000 0.787 93 E N -0.703 119.703 120.200 0.343 0.000 2.106 93 E HA -0.162 4.188 4.350 0.001 0.000 0.192 93 E C 1.448 178.160 176.600 0.187 0.000 0.984 93 E CA 1.034 57.596 56.400 0.270 0.000 0.806 93 E CB -0.467 29.358 29.700 0.209 0.000 0.750 93 E HN 0.286 nan 8.360 nan 0.000 0.458 94 D N 0.594 121.083 120.400 0.148 0.000 2.183 94 D HA -0.101 4.539 4.640 0.001 0.000 0.203 94 D C 1.850 178.208 176.300 0.097 0.000 0.969 94 D CA 0.358 54.409 54.000 0.085 0.000 0.842 94 D CB -0.093 40.732 40.800 0.043 0.000 0.957 94 D HN 0.047 nan 8.370 nan 0.000 0.484 95 L N 0.492 121.779 121.223 0.107 0.000 2.046 95 L HA -0.131 4.210 4.340 0.001 0.000 0.208 95 L C 2.079 178.959 176.870 0.016 0.000 1.077 95 L CA 1.262 56.152 54.840 0.083 0.000 0.747 95 L CB -0.380 41.727 42.059 0.080 0.000 0.896 95 L HN -0.125 nan 8.230 nan 0.000 0.432 96 V N -0.249 119.652 119.914 -0.022 0.000 2.295 96 V HA -0.300 3.821 4.120 0.001 0.000 0.246 96 V C 2.518 178.553 176.094 -0.100 0.000 1.049 96 V CA 2.149 64.366 62.300 -0.138 0.000 1.024 96 V CB -0.668 30.941 31.823 -0.356 0.000 0.648 96 V HN 0.501 nan 8.190 nan 0.000 0.447 97 E N -0.099 120.097 120.200 -0.007 0.000 2.072 97 E HA -0.264 4.086 4.350 0.001 0.000 0.191 97 E C 2.288 178.898 176.600 0.016 0.000 0.985 97 E CA 1.317 57.738 56.400 0.035 0.000 0.801 97 E CB -0.164 29.590 29.700 0.089 0.000 0.750 97 E HN 0.538 nan 8.360 nan 0.000 0.452 98 K N 0.884 121.301 120.400 0.028 0.000 2.044 98 K HA -0.198 4.122 4.320 0.001 0.000 0.210 98 K C 2.183 178.786 176.600 0.005 0.000 1.049 98 K CA 1.198 57.502 56.287 0.029 0.000 0.927 98 K CB 0.134 32.686 32.500 0.087 0.000 0.713 98 K HN -0.088 nan 8.250 nan 0.000 0.443 99 R N 0.803 121.297 120.500 -0.009 0.000 2.096 99 R HA -0.026 4.314 4.340 0.001 0.000 0.235 99 R C 1.401 177.699 176.300 -0.003 0.000 1.127 99 R CA 0.730 56.812 56.100 -0.029 0.000 0.968 99 R CB -0.884 29.369 30.300 -0.079 0.000 0.861 99 R HN 0.255 nan 8.270 nan 0.000 0.440 103 Y N 3.062 123.290 120.300 -0.120 0.000 2.145 103 Y HA -0.067 4.484 4.550 0.001 0.000 0.286 103 Y C 1.946 177.815 175.900 -0.052 0.000 1.145 103 Y CA 2.136 60.205 58.100 -0.052 0.000 1.148 103 Y CB 0.038 38.462 38.460 -0.059 0.000 0.981 103 Y HN -0.125 nan 8.280 nan 0.000 0.507 104 K N -0.983 119.355 120.400 -0.104 0.000 2.026 104 K HA -0.214 4.106 4.320 0.001 0.000 0.208 104 K C 2.080 178.606 176.600 -0.124 0.000 1.048 104 K CA 1.796 57.980 56.287 -0.171 0.000 0.929 104 K CB -0.656 31.802 32.500 -0.070 0.000 0.713 104 K HN 0.320 nan 8.250 nan 0.000 0.439 105 F N 0.759 120.567 119.950 -0.238 0.000 2.095 105 F HA -0.213 4.315 4.527 0.001 0.000 0.298 105 F C 1.676 177.408 175.800 -0.113 0.000 1.104 105 F CA 1.471 59.331 58.000 -0.233 0.000 1.232 105 F CB -0.116 38.670 39.000 -0.357 0.000 0.987 105 F HN -0.101 nan 8.300 nan 0.000 0.475 106 F N 0.581 120.543 119.950 0.020 0.000 2.206 106 F HA -0.088 4.439 4.527 0.000 0.000 0.298 106 F C 2.522 178.219 175.800 -0.172 0.000 1.090 106 F CA 1.021 58.997 58.000 -0.040 0.000 1.323 106 F CB -1.440 37.485 39.000 -0.125 0.000 1.028 106 F HN 0.041 nan 8.300 nan 0.000 0.492 107 Q N 0.356 120.088 119.800 -0.113 0.000 2.061 107 Q HA -0.257 4.083 4.340 0.001 0.000 0.204 107 Q C 2.322 178.240 176.000 -0.136 0.000 0.984 107 Q CA 1.893 57.572 55.803 -0.206 0.000 0.846 107 Q CB -0.259 28.246 28.738 -0.389 0.000 0.902 107 Q HN 0.381 nan 8.270 nan 0.000 0.421 108 K N 0.019 120.301 120.400 -0.196 0.000 1.985 108 K HA -0.164 4.156 4.320 0.001 0.000 0.210 108 K C 2.239 178.681 176.600 -0.264 0.000 1.047 108 K CA 1.963 58.101 56.287 -0.249 0.000 0.932 108 K CB -0.162 32.140 32.500 -0.330 0.000 0.716 108 K HN 0.324 nan 8.250 nan 0.000 0.439 109 T N -1.166 113.186 114.554 -0.336 0.000 2.821 109 T HA -0.111 4.239 4.350 0.001 0.000 0.267 109 T C 1.809 176.484 174.700 -0.042 0.000 1.046 109 T CA 1.025 62.954 62.100 -0.285 0.000 1.139 109 T CB -0.491 68.116 68.868 -0.435 0.000 0.871 109 T HN 0.108 nan 8.240 nan 0.000 0.454 110 F N 3.081 122.951 119.950 -0.133 0.000 2.365 110 F HA 0.158 4.685 4.527 0.000 0.000 0.300 110 F C 1.978 177.816 175.800 0.064 0.000 1.090 110 F CA 0.257 58.199 58.000 -0.097 0.000 1.408 110 F CB -0.482 38.351 39.000 -0.279 0.000 1.060 110 F HN 0.303 nan 8.300 nan 0.000 0.534 114 P HA 0.034 nan 4.420 nan 0.000 0.215 114 P C 1.756 179.077 177.300 0.034 0.000 1.157 114 P CA 2.111 65.218 63.100 0.012 0.000 0.874 114 P CB -0.426 31.276 31.700 0.004 0.000 0.790 115 G N -0.234 108.588 108.800 0.036 0.000 2.422 115 G HA2 -0.218 3.742 3.960 0.001 0.000 0.218 115 G HA3 -0.218 3.742 3.960 0.001 0.000 0.218 115 G C 1.588 176.530 174.900 0.070 0.000 1.146 115 G CA 0.531 45.659 45.100 0.046 0.000 0.769 115 G HN 0.201 nan 8.290 nan 0.000 0.547 116 E N 0.549 120.798 120.200 0.082 0.000 2.112 116 E HA -0.075 4.276 4.350 0.001 0.000 0.190 116 E C 2.697 179.431 176.600 0.224 0.000 0.979 116 E CA 0.687 57.172 56.400 0.142 0.000 0.814 116 E CB -0.158 29.625 29.700 0.139 0.000 0.762 116 E HN 0.674 nan 8.360 nan 0.000 0.460 117 R N 0.768 121.347 120.500 0.131 0.000 2.148 117 R HA -0.031 4.309 4.340 0.001 0.000 0.227 117 R C 2.170 178.590 176.300 0.200 0.000 1.103 117 R CA 0.925 57.089 56.100 0.106 0.000 0.983 117 R CB -0.595 29.697 30.300 -0.014 0.000 0.874 117 R HN 0.112 nan 8.270 nan 0.000 0.451 118 L N 0.758 122.080 121.223 0.165 0.000 2.376 118 L HA 0.002 4.343 4.340 0.001 0.000 0.219 118 L C 1.750 178.723 176.870 0.171 0.000 1.133 118 L CA 1.132 56.067 54.840 0.159 0.000 0.816 118 L CB -0.149 41.971 42.059 0.101 0.000 0.933 118 L HN 0.203 nan 8.230 nan 0.000 0.449 119 K N -0.934 119.569 120.400 0.171 0.000 2.487 119 K HA 0.026 4.346 4.320 0.001 0.000 0.192 119 K C -0.452 176.129 176.600 -0.033 0.000 1.027 119 K CA 0.254 56.565 56.287 0.040 0.000 1.054 119 K CB 0.152 32.618 32.500 -0.057 0.000 0.824 119 K HN 0.102 nan 8.250 nan 0.000 0.510 120 Y N 1.245 121.628 120.300 0.140 0.000 2.457 120 Y HA 0.316 4.866 4.550 0.000 0.000 0.333 120 Y C -0.049 176.059 175.900 0.347 0.000 1.119 120 Y CA -0.999 57.231 58.100 0.217 0.000 1.143 120 Y CB 1.382 39.950 38.460 0.181 0.000 1.230 120 Y HN -0.109 nan 8.280 nan 0.000 0.469 121 R N 0.624 121.397 120.500 0.455 0.000 2.548 121 R HA 0.715 5.055 4.340 0.001 0.000 0.280 121 R C -0.856 175.444 176.300 -0.001 0.000 1.061 121 R CA -1.124 55.099 56.100 0.205 0.000 0.915 121 R CB 1.441 31.797 30.300 0.094 0.000 1.210 121 R HN 0.810 nan 8.270 nan 0.000 0.442 122 G N 2.518 110.999 108.800 -0.531 0.000 2.343 122 G HA2 0.615 4.575 3.960 0.001 0.000 0.319 122 G HA3 0.615 4.575 3.960 0.001 0.000 0.319 122 G C -0.649 174.044 174.900 -0.344 0.000 1.126 122 G CA -0.732 44.048 45.100 -0.532 0.000 0.889 122 G HN 0.442 nan 8.290 nan 0.000 0.457 123 R N 0.100 120.488 120.500 -0.186 0.000 2.799 123 R HA 0.755 5.095 4.340 0.001 0.000 0.270 123 R C -0.762 175.494 176.300 -0.073 0.000 1.010 123 R CA -0.621 55.403 56.100 -0.127 0.000 0.916 123 R CB 2.265 32.526 30.300 -0.064 0.000 1.228 123 R HN 0.930 nan 8.270 nan 0.000 0.469 124 C N -0.884 118.389 119.300 -0.045 0.000 3.259 124 C HA 0.639 5.100 4.460 0.001 0.000 0.344 124 C C -1.520 173.489 174.990 0.032 0.000 1.401 124 C CA -1.113 57.913 59.018 0.013 0.000 1.219 124 C CB 1.770 29.509 27.740 -0.003 0.000 1.521 124 C HN 0.995 nan 8.230 nan 0.000 0.455 125 R N 1.034 121.581 120.500 0.078 0.000 2.435 125 R HA 0.777 5.118 4.340 0.001 0.000 0.308 125 R C -1.498 174.887 176.300 0.141 0.000 0.975 125 R CA -0.487 55.673 56.100 0.099 0.000 0.867 125 R CB 0.728 31.084 30.300 0.092 0.000 1.171 125 R HN 0.833 nan 8.270 nan 0.000 0.470 126 L N 3.625 124.925 121.223 0.128 0.000 2.334 126 L HA 0.613 4.953 4.340 0.001 0.000 0.272 126 L C 0.628 177.532 176.870 0.056 0.000 1.020 126 L CA -1.110 53.797 54.840 0.110 0.000 0.812 126 L CB 1.790 43.937 42.059 0.147 0.000 1.264 126 L HN 0.533 nan 8.230 nan 0.000 0.439 131 E N 0.107 120.279 120.200 -0.047 0.000 2.265 131 E HA -0.119 4.232 4.350 0.001 0.000 0.196 131 E C 0.127 176.698 176.600 -0.048 0.000 0.996 131 E CA 1.204 57.576 56.400 -0.047 0.000 0.832 131 E CB -0.182 29.498 29.700 -0.033 0.000 0.756 131 E HN 0.667 nan 8.360 nan 0.000 0.491 132 K N 0.130 120.501 120.400 -0.048 0.000 2.437 132 K HA 0.202 4.523 4.320 0.001 0.000 0.205 132 K C 0.534 177.092 176.600 -0.071 0.000 1.026 132 K CA 0.339 56.598 56.287 -0.047 0.000 1.153 132 K CB 0.604 33.087 32.500 -0.028 0.000 0.863 132 K HN 0.271 nan 8.250 nan 0.000 0.502 133 G N 1.899 110.632 108.800 -0.110 0.000 2.179 133 G HA2 -0.255 3.706 3.960 0.001 0.000 0.257 133 G HA3 -0.255 3.706 3.960 0.001 0.000 0.257 133 G C 0.123 174.886 174.900 -0.230 0.000 1.010 133 G CA 0.513 45.508 45.100 -0.176 0.000 0.736 133 G HN 0.288 nan 8.290 nan 0.000 0.513 134 V N -2.519 117.288 119.914 -0.177 0.000 2.472 134 V HA 0.805 4.926 4.120 0.001 0.000 0.290 134 V C 0.122 176.124 176.094 -0.154 0.000 1.037 134 V CA -2.092 60.132 62.300 -0.128 0.000 0.908 134 V CB 1.190 32.995 31.823 -0.030 0.000 0.985 134 V HN 0.231 nan 8.190 nan 0.000 0.454 135 Y N 3.706 123.998 120.300 -0.014 0.000 2.335 135 Y HA 0.553 5.104 4.550 0.001 0.000 0.331 135 Y C 0.734 176.553 175.900 -0.134 0.000 1.094 135 Y CA 0.099 58.160 58.100 -0.065 0.000 1.253 135 Y CB 1.055 39.476 38.460 -0.065 0.000 1.203 135 Y HN 0.735 nan 8.280 nan 0.000 0.508 136 Q N 1.697 121.513 119.800 0.027 0.000 2.433 136 Q HA 0.412 4.752 4.340 0.001 0.000 0.279 136 Q C -1.616 174.277 176.000 -0.179 0.000 1.105 136 Q CA -1.207 54.567 55.803 -0.048 0.000 0.815 136 Q CB 2.273 31.047 28.738 0.059 0.000 1.403 136 Q HN 0.549 nan 8.270 nan 0.000 0.435 137 Y N 1.028 121.345 120.300 0.029 0.000 2.336 137 Y HA 0.308 4.859 4.550 0.001 0.000 0.335 137 Y C -0.100 175.758 175.900 -0.069 0.000 1.046 137 Y CA -0.457 57.640 58.100 -0.006 0.000 1.198 137 Y CB 0.711 39.159 38.460 -0.020 0.000 1.182 137 Y HN 0.291 nan 8.280 nan 0.000 0.502 138 I N 3.699 124.304 120.570 0.057 0.000 2.465 138 I HA 0.204 4.375 4.170 0.001 0.000 0.291 138 I C -0.600 175.519 176.117 0.003 0.000 1.014 138 I CA -1.376 59.888 61.300 -0.060 0.000 1.093 138 I CB 1.587 39.572 38.000 -0.024 0.000 1.267 138 I HN 0.544 nan 8.210 nan 0.000 0.431 139 D N 5.187 125.560 120.400 -0.045 0.000 2.351 139 D HA 0.158 4.798 4.640 0.001 0.000 0.251 139 D C 0.099 176.349 176.300 -0.084 0.000 1.137 139 D CA 0.248 54.223 54.000 -0.041 0.000 0.879 139 D CB 1.293 42.064 40.800 -0.048 0.000 1.181 139 D HN 0.469 nan 8.370 nan 0.000 0.448 140 N N 2.606 121.231 118.700 -0.125 0.000 2.284 140 N HA 0.432 5.172 4.740 0.001 0.000 0.300 140 N C -1.632 173.705 175.510 -0.287 0.000 1.047 140 N CA -0.611 52.262 53.050 -0.295 0.000 0.821 140 N CB 1.734 40.059 38.487 -0.270 0.000 1.337 140 N HN 0.174 nan 8.380 nan 0.000 0.482 141 L N 3.795 124.784 121.223 -0.391 0.000 2.365 141 L HA 0.640 4.981 4.340 0.001 0.000 0.273 141 L C -1.542 175.084 176.870 -0.407 0.000 1.000 141 L CA -0.665 53.969 54.840 -0.344 0.000 0.819 141 L CB 1.746 43.627 42.059 -0.295 0.000 1.284 141 L HN 0.301 nan 8.230 nan 0.000 0.418 142 V N 5.312 124.994 119.914 -0.388 0.000 2.588 142 V HA 0.695 4.816 4.120 0.001 0.000 0.304 142 V C -1.148 174.740 176.094 -0.344 0.000 1.042 142 V CA -0.047 62.047 62.300 -0.344 0.000 0.877 142 V CB 1.724 33.316 31.823 -0.386 0.000 0.996 142 V HN 1.010 nan 8.190 nan 0.000 0.425 143 Q N 5.204 125.039 119.800 0.060 0.000 2.352 143 Q HA 0.456 4.797 4.340 0.001 0.000 0.270 143 Q C -1.338 174.935 176.000 0.455 0.000 1.006 143 Q CA -0.790 55.200 55.803 0.311 0.000 0.880 143 Q CB 2.066 30.970 28.738 0.277 0.000 1.392 143 Q HN 0.707 nan 8.270 nan 0.000 0.401 147 N N 0.422 119.233 118.700 0.185 0.000 2.362 147 N HA 0.572 5.312 4.740 0.001 0.000 0.299 147 N C -0.890 174.822 175.510 0.337 0.000 1.170 147 N CA -0.070 53.107 53.050 0.213 0.000 0.825 147 N CB 1.842 40.391 38.487 0.104 0.000 1.299 147 N HN 0.805 nan 8.380 nan 0.000 0.502 148 T N -2.166 112.518 114.554 0.216 0.000 2.828 148 T HA 0.262 4.612 4.350 0.001 0.000 0.290 148 T C -1.687 173.041 174.700 0.047 0.000 1.019 148 T CA -1.157 60.986 62.100 0.072 0.000 1.031 148 T CB 0.983 69.761 68.868 -0.150 0.000 1.001 148 T HN 0.169 nan 8.240 nan 0.000 0.531 149 P HA -0.013 nan 4.420 nan 0.000 0.216 149 P C 1.250 178.540 177.300 -0.018 0.000 1.150 149 P CA 1.304 64.410 63.100 0.009 0.000 0.843 149 P CB -0.265 31.430 31.700 -0.009 0.000 0.787 150 A N -1.443 121.348 122.820 -0.049 0.000 2.238 150 A HA 0.436 4.757 4.320 0.001 0.000 0.208 150 A C 1.644 179.182 177.584 -0.075 0.000 1.177 150 A CA 0.811 52.812 52.037 -0.061 0.000 0.804 150 A CB -1.175 17.780 19.000 -0.075 0.000 0.823 150 A HN 0.265 nan 8.150 nan 0.000 0.482 151 G N -0.839 107.925 108.800 -0.059 0.000 2.176 151 G HA2 -0.214 3.746 3.960 0.001 0.000 0.232 151 G HA3 -0.214 3.746 3.960 0.001 0.000 0.232 151 G C -0.073 174.751 174.900 -0.127 0.000 0.986 151 G CA 0.001 45.057 45.100 -0.073 0.000 0.643 151 G HN 0.477 nan 8.290 nan 0.000 0.522 152 N N 0.195 118.817 118.700 -0.130 0.000 2.513 152 N HA 0.408 5.149 4.740 0.001 0.000 0.274 152 N C 0.639 176.184 175.510 0.057 0.000 1.189 152 N CA -0.220 52.752 53.050 -0.129 0.000 0.975 152 N CB 1.635 40.063 38.487 -0.099 0.000 1.157 152 N HN 0.072 nan 8.380 nan 0.000 0.465 153 V N 2.346 122.363 119.914 0.171 0.000 2.540 153 V HA -0.082 4.039 4.120 0.001 0.000 0.297 153 V C 0.678 176.856 176.094 0.140 0.000 1.024 153 V CA 0.319 62.608 62.300 -0.019 0.000 1.105 153 V CB 0.581 32.092 31.823 -0.520 0.000 0.938 153 V HN 0.748 nan 8.190 nan 0.000 0.482 154 W N 5.935 127.215 121.300 -0.033 0.000 3.103 154 W HA 0.349 5.009 4.660 0.000 0.000 0.258 154 W C 0.110 176.625 176.519 -0.007 0.000 1.001 154 W CA 0.271 57.615 57.345 -0.003 0.000 1.940 154 W CB -0.020 29.450 29.460 0.018 0.000 1.116 154 W HN 0.313 nan 8.180 nan 0.000 0.600 155 L N 2.102 123.396 121.223 0.119 0.000 2.341 155 L HA 0.436 4.776 4.340 0.001 0.000 0.278 155 L C -0.479 176.417 176.870 0.044 0.000 1.005 155 L CA -0.777 54.048 54.840 -0.025 0.000 0.818 155 L CB 2.191 44.079 42.059 -0.284 0.000 1.259 155 L HN -0.279 nan 8.230 nan 0.000 0.418 156 I N 2.588 123.221 120.570 0.105 0.000 2.441 156 I HA 0.353 4.523 4.170 0.001 0.000 0.295 156 I C -0.897 175.388 176.117 0.280 0.000 0.994 156 I CA -0.510 60.924 61.300 0.223 0.000 1.144 156 I CB 2.069 40.219 38.000 0.249 0.000 1.314 156 I HN 0.368 nan 8.210 nan 0.000 0.445 157 F N 6.561 126.590 119.950 0.130 0.000 2.427 157 F HA 0.584 5.111 4.527 0.000 0.000 0.346 157 F C -0.679 175.181 175.800 0.099 0.000 1.120 157 F CA -1.077 56.984 58.000 0.102 0.000 1.033 157 F CB 0.949 40.002 39.000 0.088 0.000 1.126 157 F HN 0.365 nan 8.300 nan 0.000 0.462 158 C N 6.974 126.071 119.300 -0.337 0.000 2.455 158 C HA 0.796 5.257 4.460 0.001 0.000 0.320 158 C C -0.884 173.710 174.990 -0.661 0.000 1.226 158 C CA -0.873 57.861 59.018 -0.473 0.000 1.569 158 C CB 0.973 28.637 27.740 -0.127 0.000 2.200 158 C HN 0.822 nan 8.230 nan 0.000 0.491 159 L N 3.215 123.997 121.223 -0.736 0.000 2.401 159 L HA 0.720 5.061 4.340 0.001 0.000 0.266 159 L C -1.619 174.969 176.870 -0.470 0.000 0.991 159 L CA -0.221 54.336 54.840 -0.473 0.000 0.818 159 L CB 1.360 43.146 42.059 -0.456 0.000 1.321 159 L HN 0.687 nan 8.230 nan 0.000 0.413 160 Y N 2.126 122.423 120.300 -0.006 0.000 2.406 160 Y HA 0.766 5.316 4.550 0.001 0.000 0.340 160 Y C -0.154 175.820 175.900 0.122 0.000 0.975 160 Y CA -0.544 57.595 58.100 0.066 0.000 1.056 160 Y CB 2.433 41.001 38.460 0.180 0.000 1.210 160 Y HN 0.612 nan 8.280 nan 0.000 0.448 161 S N 1.692 117.434 115.700 0.069 0.000 2.550 161 S HA 0.532 5.002 4.470 0.001 0.000 0.270 161 S C -1.661 172.694 174.600 -0.407 0.000 1.145 161 S CA -0.990 57.161 58.200 -0.080 0.000 0.852 161 S CB 1.574 64.792 63.200 0.030 0.000 1.119 161 S HN 0.606 nan 8.310 nan 0.000 0.465 162 L N 2.650 123.547 121.223 -0.543 0.000 2.534 162 L HA 0.434 4.775 4.340 0.001 0.000 0.271 162 L C 0.581 177.345 176.870 -0.177 0.000 1.178 162 L CA 0.786 55.358 54.840 -0.446 0.000 0.907 162 L CB 0.600 42.513 42.059 -0.244 0.000 1.164 162 L HN 0.922 nan 8.230 nan 0.000 0.482 163 S N 3.547 119.176 115.700 -0.119 0.000 2.576 163 S HA 0.442 4.912 4.470 0.001 0.000 0.276 163 S C 1.369 175.950 174.600 -0.032 0.000 1.339 163 S CA -0.093 58.078 58.200 -0.050 0.000 1.039 163 S CB 1.206 64.401 63.200 -0.009 0.000 0.902 163 S HN 0.892 nan 8.310 nan 0.000 0.516 164 A N 2.815 125.615 122.820 -0.033 0.000 2.015 164 A HA 0.048 4.368 4.320 0.001 0.000 0.219 164 A C 0.856 178.414 177.584 -0.043 0.000 1.163 164 A CA 0.992 53.010 52.037 -0.032 0.000 0.646 164 A CB -0.304 18.677 19.000 -0.032 0.000 0.806 164 A HN 0.798 nan 8.150 nan 0.000 0.448 165 D N -0.031 120.332 120.400 -0.062 0.000 2.412 165 D HA 0.290 4.930 4.640 0.001 0.000 0.224 165 D C 0.165 176.382 176.300 -0.137 0.000 1.093 165 D CA -0.222 53.712 54.000 -0.110 0.000 0.850 165 D CB 0.728 41.439 40.800 -0.148 0.000 1.046 165 D HN 0.080 nan 8.370 nan 0.000 0.507 166 Q N 2.506 122.236 119.800 -0.116 0.000 2.204 166 Q HA 0.159 4.499 4.340 0.001 0.000 0.209 166 Q C -0.043 175.788 176.000 -0.282 0.000 0.861 166 Q CA -0.094 55.666 55.803 -0.072 0.000 0.971 166 Q CB 0.470 29.258 28.738 0.083 0.000 1.095 166 Q HN 0.358 nan 8.270 nan 0.000 0.486 167 R N 1.599 121.869 120.500 -0.384 0.000 2.357 167 R HA 0.307 4.647 4.340 0.001 0.000 0.296 167 R C -2.254 173.732 176.300 -0.524 0.000 1.052 167 R CA -1.629 54.275 56.100 -0.326 0.000 0.988 167 R CB 0.141 30.311 30.300 -0.217 0.000 1.025 167 R HN -0.065 nan 8.270 nan 0.000 0.469 168 P HA -0.001 nan 4.420 nan 0.000 0.271 168 P C -1.030 176.176 177.300 -0.156 0.000 1.216 168 P CA -0.093 62.893 63.100 -0.191 0.000 0.776 168 P CB 0.671 32.381 31.700 0.016 0.000 0.881 169 E N 0.325 120.462 120.200 -0.104 0.000 2.412 169 E HA 0.346 4.696 4.350 0.001 0.000 0.279 169 E C -1.233 175.362 176.600 -0.009 0.000 0.984 169 E CA -1.261 55.104 56.400 -0.058 0.000 0.788 169 E CB 0.748 30.399 29.700 -0.081 0.000 1.277 169 E HN 0.049 nan 8.360 nan 0.000 0.455 170 Q N 1.155 120.953 119.800 -0.003 0.000 2.271 170 Q HA 0.429 4.770 4.340 0.001 0.000 0.273 170 Q C 0.245 176.258 176.000 0.022 0.000 1.051 170 Q CA 2.032 57.834 55.803 -0.001 0.000 0.901 170 Q CB 0.458 29.192 28.738 -0.008 0.000 1.174 170 Q HN 0.928 nan 8.270 nan 0.000 0.385 171 G N 3.025 111.834 108.800 0.015 0.000 2.757 171 G HA2 -0.225 3.736 3.960 0.001 0.000 0.638 171 G HA3 -0.225 3.736 3.960 0.001 0.000 0.638 171 G C 0.263 175.206 174.900 0.072 0.000 1.344 171 G CA -0.292 44.831 45.100 0.039 0.000 0.855 171 G HN 1.174 nan 8.290 nan 0.000 0.537 172 I N -3.212 117.407 120.570 0.081 0.000 3.875 172 I HA 0.474 4.644 4.170 0.001 0.000 0.329 172 I C 1.001 177.209 176.117 0.151 0.000 1.295 172 I CA 0.216 61.578 61.300 0.102 0.000 1.129 172 I CB -0.045 37.999 38.000 0.074 0.000 1.008 172 I HN 1.218 nan 8.210 nan 0.000 0.413 173 Y N 2.338 122.637 120.300 -0.003 0.000 3.001 173 Y HA -0.278 4.272 4.550 0.000 0.000 0.199 173 Y C 0.649 176.542 175.900 -0.012 0.000 1.320 173 Y CA -0.134 57.959 58.100 -0.011 0.000 0.974 173 Y CB -1.256 37.191 38.460 -0.022 0.000 1.291 173 Y HN 0.558 nan 8.280 nan 0.000 0.465 174 A N 2.422 125.174 122.820 -0.113 0.000 2.477 174 A HA 0.614 4.934 4.320 0.001 0.000 0.246 174 A C 0.653 178.123 177.584 -0.189 0.000 1.078 174 A CA 0.630 52.603 52.037 -0.107 0.000 0.770 174 A CB 0.245 19.202 19.000 -0.072 0.000 1.011 174 A HN 0.968 nan 8.150 nan 0.000 0.494 175 T N -0.572 113.914 114.554 -0.114 0.000 2.900 175 T HA 0.694 5.045 4.350 0.001 0.000 0.303 175 T C -0.691 173.998 174.700 -0.018 0.000 1.142 175 T CA -0.519 61.529 62.100 -0.087 0.000 1.007 175 T CB 0.990 69.826 68.868 -0.052 0.000 1.156 175 T HN 0.461 nan 8.240 nan 0.000 0.490 176 I N 1.793 122.389 120.570 0.043 0.000 2.418 176 I HA 0.433 4.604 4.170 0.001 0.000 0.287 176 I C -0.263 175.947 176.117 0.156 0.000 1.008 176 I CA -0.688 60.708 61.300 0.159 0.000 1.104 176 I CB 2.269 40.417 38.000 0.247 0.000 1.264 176 I HN 0.690 nan 8.210 nan 0.000 0.438 177 T N 5.297 119.945 114.554 0.156 0.000 2.823 177 T HA 0.337 4.687 4.350 0.001 0.000 0.279 177 T C -0.320 174.371 174.700 -0.015 0.000 0.998 177 T CA -0.458 61.683 62.100 0.068 0.000 0.994 177 T CB 2.019 70.911 68.868 0.040 0.000 0.960 177 T HN 0.432 nan 8.240 nan 0.000 0.448 181 R N 0.752 121.210 120.500 -0.070 0.000 2.307 181 R HA 0.178 4.518 4.340 0.001 0.000 0.199 181 R C 0.875 177.152 176.300 -0.039 0.000 1.000 181 R CA 0.730 56.801 56.100 -0.049 0.000 1.023 181 R CB 0.357 30.625 30.300 -0.054 0.000 0.908 181 R HN 0.266 nan 8.270 nan 0.000 0.473 182 G N 2.220 110.994 108.800 -0.044 0.000 2.314 182 G HA2 -0.297 3.664 3.960 0.001 0.000 0.292 182 G HA3 -0.297 3.664 3.960 0.001 0.000 0.292 182 G C -0.629 174.259 174.900 -0.019 0.000 1.059 182 G CA 0.162 45.246 45.100 -0.026 0.000 0.982 182 G HN 0.410 nan 8.290 nan 0.000 0.505 183 E N -0.929 119.254 120.200 -0.030 0.000 2.176 183 E HA 0.532 4.882 4.350 0.001 0.000 0.267 183 E C -0.344 176.257 176.600 0.002 0.000 0.893 183 E CA -0.912 55.482 56.400 -0.011 0.000 0.761 183 E CB 2.529 32.223 29.700 -0.011 0.000 1.133 183 E HN 0.122 nan 8.360 nan 0.000 0.409 184 V N 3.087 123.011 119.914 0.017 0.000 2.376 184 V HA 0.186 4.306 4.120 0.001 0.000 0.287 184 V C -0.174 175.933 176.094 0.022 0.000 1.015 184 V CA -0.716 61.600 62.300 0.027 0.000 0.834 184 V CB 1.311 33.156 31.823 0.038 0.000 1.001 184 V HN 0.667 nan 8.190 nan 0.000 0.428 185 E N 3.601 123.816 120.200 0.025 0.000 2.174 185 E HA 0.405 4.756 4.350 0.001 0.000 0.282 185 E C -0.099 176.473 176.600 -0.047 0.000 0.992 185 E CA -0.482 55.922 56.400 0.006 0.000 0.803 185 E CB 1.272 30.994 29.700 0.036 0.000 1.090 185 E HN 0.774 nan 8.360 nan 0.000 0.396 186 T N 2.676 117.175 114.554 -0.093 0.000 2.806 186 T HA 0.389 4.739 4.350 0.001 0.000 0.290 186 T C 0.391 175.006 174.700 -0.143 0.000 0.966 186 T CA -0.779 61.197 62.100 -0.206 0.000 1.060 186 T CB 0.516 69.216 68.868 -0.280 0.000 0.927 186 T HN 0.335 nan 8.240 nan 0.000 0.485 187 L N 3.309 124.439 121.223 -0.154 0.000 2.350 187 L HA 0.467 4.808 4.340 0.001 0.000 0.275 187 L C 0.610 177.425 176.870 -0.092 0.000 1.099 187 L CA -0.868 53.917 54.840 -0.091 0.000 0.808 187 L CB 1.315 43.334 42.059 -0.066 0.000 1.149 187 L HN 0.883 nan 8.230 nan 0.000 0.442 188 S N 3.038 118.707 115.700 -0.052 0.000 2.461 188 S HA 0.481 4.951 4.470 0.001 0.000 0.322 188 S C 0.381 174.976 174.600 -0.009 0.000 1.063 188 S CA -0.802 57.378 58.200 -0.033 0.000 1.120 188 S CB 1.026 64.211 63.200 -0.025 0.000 0.968 188 S HN 0.589 nan 8.310 nan 0.000 0.467 189 L N 2.001 123.227 121.223 0.006 0.000 2.590 189 L HA 0.116 4.456 4.340 0.001 0.000 0.227 189 L C 2.241 179.154 176.870 0.072 0.000 1.099 189 L CA -0.004 54.860 54.840 0.039 0.000 0.872 189 L CB -0.318 41.771 42.059 0.050 0.000 1.088 189 L HN 0.609 nan 8.230 nan 0.000 0.479 190 S N 0.433 116.157 115.700 0.040 0.000 2.372 190 S HA -0.301 4.169 4.470 0.001 0.000 0.227 190 S C 1.875 176.503 174.600 0.046 0.000 1.044 190 S CA 1.981 60.193 58.200 0.021 0.000 1.050 190 S CB -0.134 63.057 63.200 -0.015 0.000 0.901 190 S HN 0.476 nan 8.310 nan 0.000 0.447 191 E N 0.290 120.513 120.200 0.038 0.000 2.107 191 E HA -0.158 4.192 4.350 0.001 0.000 0.191 191 E C 1.800 178.434 176.600 0.057 0.000 0.982 191 E CA 0.948 57.370 56.400 0.037 0.000 0.809 191 E CB 0.033 29.747 29.700 0.022 0.000 0.756 191 E HN 0.451 nan 8.360 nan 0.000 0.459 192 E N -0.782 119.457 120.200 0.066 0.000 2.152 192 E HA -0.152 4.198 4.350 0.001 0.000 0.192 192 E C 1.703 178.353 176.600 0.083 0.000 0.983 192 E CA 1.055 57.493 56.400 0.064 0.000 0.818 192 E CB -0.211 29.523 29.700 0.057 0.000 0.758 192 E HN 0.404 nan 8.360 nan 0.000 0.467 193 H N 0.496 119.569 119.070 0.005 0.000 2.293 193 H HA 0.017 4.573 4.556 0.000 0.000 0.300 193 H C 1.703 177.032 175.328 0.001 0.000 1.082 193 H CA 1.404 57.453 56.048 0.002 0.000 1.308 193 H CB 0.221 29.985 29.762 0.003 0.000 1.375 193 H HN -0.071 nan 8.280 nan 0.000 0.495 194 R N 0.008 120.633 120.500 0.208 0.000 2.303 194 R HA -0.056 4.285 4.340 0.001 0.000 0.225 194 R C 0.724 177.069 176.300 0.074 0.000 1.114 194 R CA 1.092 57.258 56.100 0.111 0.000 1.007 194 R CB 0.100 30.430 30.300 0.049 0.000 0.861 194 R HN 0.461 nan 8.270 nan 0.000 0.471 195 N N -0.177 118.561 118.700 0.064 0.000 2.200 195 N HA 0.084 4.825 4.740 0.001 0.000 0.224 195 N C 0.856 176.374 175.510 0.014 0.000 1.179 195 N CA 0.008 53.078 53.050 0.033 0.000 0.877 195 N CB 0.674 39.178 38.487 0.030 0.000 1.072 195 N HN 0.077 nan 8.380 nan 0.000 0.519 196 I N 0.810 121.382 120.570 0.003 0.000 2.226 196 I HA -0.092 4.078 4.170 0.001 0.000 0.245 196 I C 0.980 177.083 176.117 -0.023 0.000 1.100 196 I CA 1.188 62.467 61.300 -0.035 0.000 1.374 196 I CB -0.264 37.690 38.000 -0.077 0.000 1.057 196 I HN 0.060 nan 8.210 nan 0.000 0.413 197 L N 0.626 121.847 121.223 -0.003 0.000 2.325 197 L HA 0.240 4.581 4.340 0.001 0.000 0.278 197 L C 0.812 177.685 176.870 0.005 0.000 1.023 197 L CA -0.507 54.333 54.840 0.001 0.000 0.811 197 L CB 1.673 43.734 42.059 0.003 0.000 1.249 197 L HN 0.119 nan 8.230 nan 0.000 0.431 198 S N 0.831 116.535 115.700 0.006 0.000 2.596 198 S HA 0.099 4.569 4.470 0.001 0.000 0.260 198 S C 0.837 175.430 174.600 -0.012 0.000 1.336 198 S CA -0.583 57.618 58.200 0.003 0.000 0.993 198 S CB 1.047 64.254 63.200 0.013 0.000 0.923 198 S HN 0.599 nan 8.310 nan 0.000 0.567 199 E N 0.699 120.890 120.200 -0.015 0.000 2.150 199 E HA -0.119 4.231 4.350 0.001 0.000 0.193 199 E C 2.066 178.636 176.600 -0.050 0.000 0.985 199 E CA 0.903 57.289 56.400 -0.023 0.000 0.814 199 E CB -0.384 29.307 29.700 -0.015 0.000 0.752 199 E HN 0.703 nan 8.360 nan 0.000 0.466 200 R N 1.772 122.225 120.500 -0.079 0.000 2.075 200 R HA -0.092 4.248 4.340 0.001 0.000 0.232 200 R C 1.840 178.013 176.300 -0.211 0.000 1.126 200 R CA 1.642 57.642 56.100 -0.166 0.000 0.963 200 R CB -0.401 29.760 30.300 -0.232 0.000 0.858 200 R HN 0.153 nan 8.270 nan 0.000 0.435 201 E N 0.192 120.303 120.200 -0.148 0.000 2.077 201 E HA -0.178 4.173 4.350 0.001 0.000 0.193 201 E C 1.898 178.467 176.600 -0.052 0.000 0.989 201 E CA 1.548 57.896 56.400 -0.085 0.000 0.800 201 E CB -0.022 29.673 29.700 -0.009 0.000 0.746 201 E HN 0.346 nan 8.360 nan 0.000 0.452 202 K N 0.753 121.130 120.400 -0.039 0.000 2.057 202 K HA -0.175 4.145 4.320 0.001 0.000 0.207 202 K C 2.093 178.677 176.600 -0.027 0.000 1.049 202 K CA 1.268 57.542 56.287 -0.021 0.000 0.931 202 K CB -0.064 32.429 32.500 -0.011 0.000 0.714 202 K HN 0.144 nan 8.250 nan 0.000 0.440 203 E N 0.792 120.967 120.200 -0.043 0.000 2.077 203 E HA -0.171 4.180 4.350 0.001 0.000 0.193 203 E C 2.077 178.656 176.600 -0.035 0.000 0.989 203 E CA 1.032 57.410 56.400 -0.036 0.000 0.800 203 E CB -0.101 29.572 29.700 -0.045 0.000 0.746 203 E HN 0.270 nan 8.360 nan 0.000 0.452 204 I N 0.975 121.511 120.570 -0.057 0.000 2.179 204 I HA -0.292 3.878 4.170 0.001 0.000 0.242 204 I C 2.419 178.527 176.117 -0.015 0.000 1.088 204 I CA 1.004 62.281 61.300 -0.039 0.000 1.357 204 I CB -0.183 37.784 38.000 -0.055 0.000 1.051 204 I HN 0.152 nan 8.210 nan 0.000 0.409 205 L N 0.213 121.428 121.223 -0.013 0.000 2.083 205 L HA -0.197 4.144 4.340 0.001 0.000 0.209 205 L C 2.786 179.655 176.870 -0.001 0.000 1.083 205 L CA 1.347 56.185 54.840 -0.003 0.000 0.752 205 L CB -0.427 41.632 42.059 -0.000 0.000 0.899 205 L HN 0.210 nan 8.230 nan 0.000 0.433 206 R N -1.266 119.232 120.500 -0.004 0.000 2.092 206 R HA -0.142 4.199 4.340 0.001 0.000 0.231 206 R C 2.368 178.667 176.300 -0.000 0.000 1.119 206 R CA 1.501 57.601 56.100 -0.001 0.000 0.970 206 R CB -0.628 29.671 30.300 -0.001 0.000 0.864 206 R HN 0.416 nan 8.270 nan 0.000 0.440 207 C N 0.656 119.954 119.300 -0.002 0.000 2.432 207 C HA -0.055 4.405 4.460 0.001 0.000 0.277 207 C C 2.578 177.568 174.990 0.001 0.000 1.249 207 C CA 0.439 59.456 59.018 -0.001 0.000 1.725 207 C CB -0.733 27.005 27.740 -0.002 0.000 2.028 207 C HN 0.418 nan 8.230 nan 0.000 0.477 208 I N 0.584 121.155 120.570 0.001 0.000 2.163 208 I HA -0.242 3.928 4.170 0.001 0.000 0.243 208 I C 2.858 178.976 176.117 0.003 0.000 1.085 208 I CA 1.657 62.958 61.300 0.003 0.000 1.347 208 I CB -0.554 37.448 38.000 0.005 0.000 1.044 208 I HN 0.326 nan 8.210 nan 0.000 0.408 209 R N 1.366 121.868 120.500 0.003 0.000 2.105 209 R HA -0.233 4.107 4.340 0.001 0.000 0.239 209 R C 2.308 178.611 176.300 0.004 0.000 1.135 209 R CA 1.711 57.814 56.100 0.004 0.000 0.967 209 R CB -0.161 30.142 30.300 0.005 0.000 0.861 209 R HN 0.223 nan 8.270 nan 0.000 0.442 210 K N -1.144 119.258 120.400 0.003 0.000 2.211 210 K HA -0.075 4.246 4.320 0.001 0.000 0.203 210 K C 0.554 177.156 176.600 0.002 0.000 1.050 210 K CA 1.304 57.593 56.287 0.003 0.000 0.945 210 K CB 0.183 32.684 32.500 0.003 0.000 0.732 210 K HN 0.480 nan 8.250 nan 0.000 0.451 211 G N 0.089 108.890 108.800 0.002 0.000 2.159 211 G HA2 -0.146 3.815 3.960 0.001 0.000 0.170 211 G HA3 -0.146 3.815 3.960 0.001 0.000 0.170 211 G C -0.446 174.454 174.900 -0.000 0.000 1.007 211 G CA -0.293 44.808 45.100 0.001 0.000 0.672 211 G HN 0.059 nan 8.290 nan 0.000 0.507 212 L N 2.208 123.431 121.223 -0.001 0.000 2.452 212 L HA 0.608 4.949 4.340 0.001 0.000 0.267 212 L C 1.441 178.310 176.870 -0.003 0.000 1.188 212 L CA 0.582 55.420 54.840 -0.003 0.000 0.821 212 L CB 1.183 43.240 42.059 -0.004 0.000 1.102 212 L HN 0.488 nan 8.230 nan 0.000 0.470 213 S N -0.002 115.695 115.700 -0.005 0.000 2.669 213 S HA 0.298 4.769 4.470 0.001 0.000 0.270 213 S C 1.164 175.761 174.600 -0.005 0.000 1.225 213 S CA -0.343 57.854 58.200 -0.005 0.000 0.991 213 S CB 1.180 64.376 63.200 -0.007 0.000 0.987 213 S HN 0.520 nan 8.310 nan 0.000 0.552 214 S N 0.762 116.461 115.700 -0.002 0.000 2.365 214 S HA -0.167 4.303 4.470 0.001 0.000 0.225 214 S C 1.825 176.420 174.600 -0.008 0.000 1.039 214 S CA 1.687 59.888 58.200 0.000 0.000 1.033 214 S CB -0.575 62.627 63.200 0.003 0.000 0.887 214 S HN 0.793 nan 8.310 nan 0.000 0.447 215 K N 0.831 121.223 120.400 -0.013 0.000 2.063 215 K HA -0.158 4.162 4.320 0.001 0.000 0.208 215 K C 2.012 178.592 176.600 -0.034 0.000 1.048 215 K CA 1.536 57.809 56.287 -0.023 0.000 0.928 215 K CB -0.110 32.377 32.500 -0.022 0.000 0.713 215 K HN 0.390 nan 8.250 nan 0.000 0.442 216 E N 0.358 120.542 120.200 -0.027 0.000 2.106 216 E HA -0.156 4.194 4.350 0.001 0.000 0.192 216 E C 2.000 178.580 176.600 -0.033 0.000 0.984 216 E CA 1.235 57.616 56.400 -0.032 0.000 0.806 216 E CB -0.038 29.650 29.700 -0.020 0.000 0.750 216 E HN 0.327 nan 8.360 nan 0.000 0.458 217 I N 1.018 121.576 120.570 -0.021 0.000 2.226 217 I HA -0.272 3.898 4.170 0.001 0.000 0.245 217 I C 2.502 178.605 176.117 -0.023 0.000 1.100 217 I CA 0.960 62.251 61.300 -0.014 0.000 1.374 217 I CB -0.294 37.705 38.000 -0.001 0.000 1.057 217 I HN 0.100 nan 8.210 nan 0.000 0.413 218 A N 0.751 123.553 122.820 -0.030 0.000 1.902 218 A HA -0.167 4.153 4.320 0.001 0.000 0.217 218 A C 2.547 180.060 177.584 -0.119 0.000 1.181 218 A CA 1.874 53.885 52.037 -0.044 0.000 0.623 218 A CB -0.837 18.142 19.000 -0.035 0.000 0.818 218 A HN 0.431 nan 8.150 nan 0.000 0.443 219 A N -1.639 121.094 122.820 -0.144 0.000 1.877 219 A HA -0.128 4.192 4.320 0.001 0.000 0.216 219 A C 2.391 179.775 177.584 -0.333 0.000 1.186 219 A CA 2.412 54.297 52.037 -0.253 0.000 0.620 219 A CB -1.205 17.700 19.000 -0.159 0.000 0.822 219 A HN 0.437 nan 8.150 nan 0.000 0.443 220 T N -0.831 113.644 114.554 -0.131 0.000 2.942 220 T HA 0.117 4.468 4.350 0.001 0.000 0.265 220 T C 1.355 176.133 174.700 0.130 0.000 1.062 220 T CA 1.053 63.147 62.100 -0.010 0.000 1.139 220 T CB -0.294 68.585 68.868 0.019 0.000 0.883 220 T HN 0.328 nan 8.240 nan 0.000 0.468 221 L N -0.265 121.010 121.223 0.087 0.000 2.607 221 L HA 0.299 4.639 4.340 0.001 0.000 0.228 221 L C -0.190 176.841 176.870 0.268 0.000 1.123 221 L CA -0.190 54.748 54.840 0.164 0.000 0.890 221 L CB -0.168 41.928 42.059 0.063 0.000 1.103 221 L HN 0.209 nan 8.230 nan 0.000 0.468 222 Y N 0.554 120.856 120.300 0.003 0.000 3.125 222 Y HA -0.221 4.329 4.550 0.001 0.000 0.200 222 Y C 0.250 176.158 175.900 0.013 0.000 1.373 222 Y CA 0.383 58.487 58.100 0.007 0.000 1.180 222 Y CB -1.874 36.589 38.460 0.004 0.000 1.381 222 Y HN 0.285 nan 8.280 nan 0.000 0.501 223 I N -2.965 117.646 120.570 0.068 0.000 3.174 223 I HA 0.805 4.975 4.170 0.001 0.000 0.313 223 I C 0.201 176.334 176.117 0.028 0.000 1.155 223 I CA -1.056 60.283 61.300 0.066 0.000 0.977 223 I CB 2.183 40.236 38.000 0.089 0.000 1.248 223 I HN -0.012 nan 8.210 nan 0.000 0.453 224 S N 1.319 117.039 115.700 0.034 0.000 2.601 224 S HA 0.312 4.782 4.470 0.001 0.000 0.271 224 S C 0.897 175.508 174.600 0.017 0.000 1.305 224 S CA -0.624 57.585 58.200 0.015 0.000 1.022 224 S CB 1.755 64.964 63.200 0.014 0.000 0.940 224 S HN 0.536 nan 8.310 nan 0.000 0.525 225 V N 2.612 122.528 119.914 0.004 0.000 2.469 225 V HA -0.200 3.920 4.120 0.001 0.000 0.251 225 V C 3.141 179.241 176.094 0.009 0.000 1.064 225 V CA 2.515 64.818 62.300 0.005 0.000 1.066 225 V CB -2.291 29.530 31.823 -0.004 0.000 0.667 225 V HN 0.993 nan 8.190 nan 0.000 0.461 226 N N -0.013 118.688 118.700 0.003 0.000 2.069 226 N HA -0.271 4.470 4.740 0.001 0.000 0.191 226 N C 1.935 177.439 175.510 -0.010 0.000 1.031 226 N CA 2.405 55.451 53.050 -0.006 0.000 0.852 226 N CB -1.121 37.361 38.487 -0.010 0.000 1.018 226 N HN 0.557 nan 8.380 nan 0.000 0.423 227 T N 0.044 114.600 114.554 0.003 0.000 2.746 227 T HA -0.084 4.267 4.350 0.001 0.000 0.267 227 T C 2.278 177.027 174.700 0.082 0.000 1.039 227 T CA 1.354 63.456 62.100 0.003 0.000 1.142 227 T CB -0.394 68.512 68.868 0.063 0.000 0.866 227 T HN 0.322 nan 8.240 nan 0.000 0.444 228 V N 2.591 122.574 119.914 0.114 0.000 2.287 228 V HA -0.201 3.920 4.120 0.001 0.000 0.248 228 V C 2.386 178.538 176.094 0.097 0.000 1.053 228 V CA 1.637 64.021 62.300 0.140 0.000 1.027 228 V CB -0.577 31.288 31.823 0.069 0.000 0.646 228 V HN 0.462 nan 8.190 nan 0.000 0.447 229 N N -0.331 118.393 118.700 0.039 0.000 2.331 229 N HA -0.118 4.622 4.740 0.001 0.000 0.180 229 N C 1.918 177.424 175.510 -0.007 0.000 1.019 229 N CA 0.973 54.033 53.050 0.016 0.000 0.881 229 N CB -0.403 38.087 38.487 0.004 0.000 0.972 229 N HN 0.475 nan 8.380 nan 0.000 0.435 230 R N 0.070 120.541 120.500 -0.048 0.000 2.075 230 R HA -0.060 4.280 4.340 0.001 0.000 0.232 230 R C 1.629 177.851 176.300 -0.130 0.000 1.126 230 R CA 1.297 57.327 56.100 -0.117 0.000 0.963 230 R CB -0.113 30.066 30.300 -0.202 0.000 0.858 230 R HN 0.354 nan 8.270 nan 0.000 0.435 231 H N -0.610 118.458 119.070 -0.004 0.000 2.326 231 H HA -0.060 4.496 4.556 0.000 0.000 0.301 231 H C 2.240 177.565 175.328 -0.006 0.000 1.081 231 H CA 1.901 57.947 56.048 -0.004 0.000 1.334 231 H CB -0.021 29.740 29.762 -0.001 0.000 1.385 231 H HN 0.128 nan 8.280 nan 0.000 0.504 232 R N 0.712 121.283 120.500 0.118 0.000 2.096 232 R HA -0.256 4.084 4.340 0.001 0.000 0.240 232 R C 2.256 178.575 176.300 0.032 0.000 1.139 232 R CA 2.069 58.205 56.100 0.060 0.000 0.952 232 R CB -0.089 30.235 30.300 0.041 0.000 0.854 232 R HN 0.260 nan 8.270 nan 0.000 0.436 233 Q N 0.551 120.360 119.800 0.016 0.000 2.167 233 Q HA -0.109 4.231 4.340 0.001 0.000 0.202 233 Q C 1.520 177.518 176.000 -0.003 0.000 0.970 233 Q CA 1.800 57.603 55.803 -0.000 0.000 0.855 233 Q CB -0.145 28.586 28.738 -0.012 0.000 0.911 233 Q HN 0.354 nan 8.270 nan 0.000 0.438 234 N N -0.100 118.601 118.700 0.001 0.000 2.084 234 N HA -0.099 4.641 4.740 0.001 0.000 0.190 234 N C 1.677 177.192 175.510 0.008 0.000 1.030 234 N CA 1.459 54.510 53.050 0.002 0.000 0.849 234 N CB -0.255 38.240 38.487 0.013 0.000 1.012 234 N HN 0.339 nan 8.380 nan 0.000 0.423 235 I N 0.993 121.578 120.570 0.025 0.000 2.208 235 I HA -0.248 3.922 4.170 0.001 0.000 0.245 235 I C 2.022 178.139 176.117 0.000 0.000 1.097 235 I CA 0.837 62.146 61.300 0.015 0.000 1.363 235 I CB -0.241 37.774 38.000 0.025 0.000 1.051 235 I HN 0.093 nan 8.210 nan 0.000 0.413 236 L N 0.179 121.403 121.223 0.001 0.000 2.042 236 L HA -0.227 4.114 4.340 0.001 0.000 0.210 236 L C 2.485 179.347 176.870 -0.014 0.000 1.076 236 L CA 1.607 56.443 54.840 -0.005 0.000 0.749 236 L CB -0.685 41.372 42.059 -0.003 0.000 0.893 236 L HN 0.313 nan 8.230 nan 0.000 0.432 237 E N 0.248 120.438 120.200 -0.016 0.000 2.047 237 E HA -0.194 4.156 4.350 0.001 0.000 0.191 237 E C 2.183 178.761 176.600 -0.037 0.000 0.987 237 E CA 0.952 57.337 56.400 -0.025 0.000 0.799 237 E CB 0.019 29.703 29.700 -0.026 0.000 0.752 237 E HN 0.395 nan 8.360 nan 0.000 0.449 238 K N 0.414 120.792 120.400 -0.035 0.000 2.147 238 K HA -0.083 4.237 4.320 0.001 0.000 0.205 238 K C 1.683 178.250 176.600 -0.055 0.000 1.049 238 K CA 0.867 57.124 56.287 -0.050 0.000 0.936 238 K CB 0.074 32.550 32.500 -0.040 0.000 0.722 238 K HN 0.143 nan 8.250 nan 0.000 0.446 239 L N 0.106 121.305 121.223 -0.040 0.000 2.693 239 L HA 0.142 4.482 4.340 0.001 0.000 0.235 239 L C -0.031 176.818 176.870 -0.035 0.000 1.127 239 L CA -0.246 54.571 54.840 -0.039 0.000 0.914 239 L CB 0.292 42.336 42.059 -0.025 0.000 1.193 239 L HN -0.025 nan 8.230 nan 0.000 0.502 240 S N 0.615 116.294 115.700 -0.036 0.000 3.631 240 S HA -0.124 4.346 4.470 0.001 0.000 0.366 240 S C 0.095 174.684 174.600 -0.019 0.000 0.993 240 S CA 0.774 58.956 58.200 -0.030 0.000 1.167 240 S CB -1.807 61.370 63.200 -0.039 0.000 0.909 240 S HN 0.421 nan 8.310 nan 0.000 0.478 241 V N -2.674 117.232 119.914 -0.015 0.000 3.113 241 V HA 1.026 5.146 4.120 0.001 0.000 0.316 241 V C 1.057 177.147 176.094 -0.006 0.000 1.125 241 V CA -0.128 62.167 62.300 -0.008 0.000 1.026 241 V CB 1.947 33.766 31.823 -0.007 0.000 1.080 241 V HN 0.326 nan 8.190 nan 0.000 0.444 242 G N 1.032 109.830 108.800 -0.004 0.000 2.833 242 G HA2 0.337 4.298 3.960 0.001 0.000 0.210 242 G HA3 0.337 4.298 3.960 0.001 0.000 0.210 242 G C 0.243 175.142 174.900 -0.002 0.000 1.139 242 G CA 0.544 45.642 45.100 -0.003 0.000 0.771 242 G HN 1.149 nan 8.290 nan 0.000 0.535 243 N N -2.321 116.378 118.700 -0.001 0.000 2.934 243 N HA 0.245 4.985 4.740 0.001 0.000 0.253 243 N C 0.483 175.994 175.510 0.002 0.000 1.466 243 N CA -0.187 52.863 53.050 0.001 0.000 0.858 243 N CB 0.685 39.172 38.487 0.001 0.000 1.459 243 N HN -0.247 nan 8.380 nan 0.000 0.532 244 S N -0.340 115.362 115.700 0.003 0.000 2.387 244 S HA 0.007 4.478 4.470 0.001 0.000 0.226 244 S C 1.485 176.087 174.600 0.004 0.000 1.026 244 S CA 0.561 58.764 58.200 0.005 0.000 0.972 244 S CB -0.534 62.669 63.200 0.006 0.000 0.814 244 S HN 0.571 nan 8.310 nan 0.000 0.477 245 I N 1.554 122.126 120.570 0.003 0.000 2.315 245 I HA -0.182 3.989 4.170 0.001 0.000 0.248 245 I C 2.163 178.282 176.117 0.003 0.000 1.117 245 I CA 1.375 62.677 61.300 0.003 0.000 1.404 245 I CB -0.080 37.921 38.000 0.002 0.000 1.071 245 I HN 0.305 nan 8.210 nan 0.000 0.419 246 E N 0.792 120.993 120.200 0.002 0.000 2.072 246 E HA -0.202 4.148 4.350 0.001 0.000 0.191 246 E C 2.244 178.845 176.600 0.001 0.000 0.985 246 E CA 1.179 57.579 56.400 0.001 0.000 0.801 246 E CB -0.191 29.510 29.700 0.000 0.000 0.750 246 E HN 0.623 nan 8.360 nan 0.000 0.452 247 A N 0.752 123.573 122.820 0.002 0.000 1.933 247 A HA -0.196 4.124 4.320 0.001 0.000 0.218 247 A C 2.407 179.993 177.584 0.004 0.000 1.175 247 A CA 1.154 53.192 52.037 0.002 0.000 0.628 247 A CB -0.829 18.173 19.000 0.003 0.000 0.814 247 A HN 0.352 nan 8.150 nan 0.000 0.444 248 C N -0.957 118.346 119.300 0.005 0.000 2.432 248 C HA -0.074 4.387 4.460 0.001 0.000 0.277 248 C C 2.880 177.875 174.990 0.008 0.000 1.249 248 C CA 1.012 60.034 59.018 0.007 0.000 1.725 248 C CB -1.216 26.527 27.740 0.006 0.000 2.028 248 C HN 0.569 nan 8.230 nan 0.000 0.477 249 R N 0.898 121.402 120.500 0.007 0.000 2.081 249 R HA -0.107 4.233 4.340 0.001 0.000 0.235 249 R C 2.377 178.682 176.300 0.008 0.000 1.131 249 R CA 1.612 57.716 56.100 0.007 0.000 0.960 249 R CB -0.663 29.639 30.300 0.004 0.000 0.856 249 R HN 0.574 nan 8.270 nan 0.000 0.436 250 A N 1.405 124.228 122.820 0.006 0.000 1.858 250 A HA -0.105 4.215 4.320 0.001 0.000 0.216 250 A C 2.427 180.018 177.584 0.012 0.000 1.190 250 A CA 1.729 53.769 52.037 0.005 0.000 0.617 250 A CB -0.687 18.312 19.000 -0.002 0.000 0.827 250 A HN 0.376 nan 8.150 nan 0.000 0.443 251 A N -0.688 122.140 122.820 0.013 0.000 1.940 251 A HA -0.160 4.160 4.320 0.001 0.000 0.219 251 A C 2.122 179.726 177.584 0.034 0.000 1.176 251 A CA 2.357 54.407 52.037 0.022 0.000 0.631 251 A CB -0.763 18.247 19.000 0.016 0.000 0.814 251 A HN 0.579 nan 8.150 nan 0.000 0.446 252 E N -0.397 119.820 120.200 0.028 0.000 2.046 252 E HA 0.030 4.380 4.350 0.001 0.000 0.190 252 E C 1.085 177.710 176.600 0.041 0.000 0.982 252 E CA 0.531 56.950 56.400 0.032 0.000 0.800 252 E CB -0.562 29.152 29.700 0.023 0.000 0.756 252 E HN 0.610 nan 8.360 nan 0.000 0.449 256 L N 0.019 121.324 121.223 0.135 0.000 2.585 256 L HA 0.263 4.603 4.340 0.001 0.000 0.226 256 L C 0.865 177.778 176.870 0.072 0.000 1.113 256 L CA 0.351 55.264 54.840 0.121 0.000 0.876 256 L CB 0.103 42.197 42.059 0.059 0.000 1.072 256 L HN 0.110 nan 8.230 nan 0.000 0.468 257 L N 0.000 121.253 121.223 0.050 0.000 2.949 257 L HA 0.000 4.340 4.340 0.001 0.000 0.249 257 L CA 0.000 54.857 54.840 0.028 0.000 0.813 257 L CB 0.000 42.071 42.059 0.020 0.000 0.961 257 L HN 0.000 nan 8.230 nan 0.000 0.502