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 3nn3_1_B DATA FIRST_RESID 1 DATA SEQUENCE ADREKLLTES GVYGTFATFQ MDHDWWDLPG ESRVISVAEV KGLVEQWSGK DATA SEQUENCE ILVESYLLRG LSDHADLMFR VHARTLSDTQ QFLSAFMGTR LGRHLTSGGL DATA SEQUENCE LHGVSKKPTY VAGFPESMKT ELQVNGESGS RPYAIVIPIK KDAEWWALDQ DATA SEQUENCE EARTALMQEH TQAALPYLKT VKAKLYHSTG LDDVDFITYF ETERLEDFHN DATA SEQUENCE LVRALQQVKE FRHNRRFGHP TLLGTMSPLD EILEKFAQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.577 177.584 -0.011 0.000 1.274 1 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 2 D N 0.668 121.062 120.400 -0.011 0.000 2.263 2 D HA -0.119 4.523 4.640 0.003 0.000 0.208 2 D C 1.960 178.249 176.300 -0.019 0.000 0.971 2 D CA 1.440 55.433 54.000 -0.012 0.000 0.867 2 D CB 0.014 40.809 40.800 -0.008 0.000 0.929 2 D HN 0.525 nan 8.370 nan 0.000 0.492 3 R N 0.266 120.753 120.500 -0.020 0.000 2.091 3 R HA -0.121 4.221 4.340 0.003 0.000 0.238 3 R C 2.025 178.299 176.300 -0.043 0.000 1.136 3 R CA 1.027 57.110 56.100 -0.028 0.000 0.959 3 R CB -0.384 29.903 30.300 -0.022 0.000 0.856 3 R HN 0.300 nan 8.270 nan 0.000 0.437 4 E N 0.876 121.056 120.200 -0.033 0.000 2.152 4 E HA -0.102 4.250 4.350 0.003 0.000 0.192 4 E C 1.868 178.438 176.600 -0.049 0.000 0.983 4 E CA 0.781 57.158 56.400 -0.038 0.000 0.818 4 E CB 0.143 29.832 29.700 -0.019 0.000 0.758 4 E HN 0.189 nan 8.360 nan 0.000 0.467 5 K N 0.568 120.946 120.400 -0.037 0.000 2.063 5 K HA -0.113 4.209 4.320 0.003 0.000 0.208 5 K C 2.365 178.935 176.600 -0.050 0.000 1.048 5 K CA 0.731 56.998 56.287 -0.034 0.000 0.928 5 K CB -0.550 31.939 32.500 -0.019 0.000 0.713 5 K HN 0.223 nan 8.250 nan 0.000 0.442 6 L N 0.591 121.777 121.223 -0.063 0.000 2.083 6 L HA -0.129 4.212 4.340 0.003 0.000 0.209 6 L C 2.477 179.197 176.870 -0.251 0.000 1.083 6 L CA 0.826 55.611 54.840 -0.091 0.000 0.752 6 L CB -0.395 41.633 42.059 -0.051 0.000 0.899 6 L HN 0.079 nan 8.230 nan 0.000 0.433 7 L N -0.816 120.247 121.223 -0.268 0.000 2.240 7 L HA -0.100 4.242 4.340 0.003 0.000 0.211 7 L C 2.518 179.276 176.870 -0.187 0.000 1.106 7 L CA 1.540 56.166 54.840 -0.356 0.000 0.793 7 L CB -0.262 41.678 42.059 -0.199 0.000 0.927 7 L HN 0.476 nan 8.230 nan 0.000 0.446 8 T N -4.955 109.534 114.554 -0.108 0.000 3.056 8 T HA 0.113 4.465 4.350 0.003 0.000 0.243 8 T C 0.783 175.456 174.700 -0.046 0.000 0.995 8 T CA -0.438 61.628 62.100 -0.058 0.000 1.091 8 T CB -0.045 68.805 68.868 -0.030 0.000 0.990 8 T HN 0.075 nan 8.240 nan 0.000 0.464 9 E N 2.715 122.891 120.200 -0.041 0.000 2.442 9 E HA 0.307 4.659 4.350 0.003 0.000 0.260 9 E C 0.226 176.810 176.600 -0.027 0.000 1.148 9 E CA -0.023 56.361 56.400 -0.027 0.000 0.976 9 E CB 0.438 30.125 29.700 -0.020 0.000 0.967 9 E HN 0.630 nan 8.360 nan 0.000 0.454 10 S N 0.168 115.852 115.700 -0.026 0.000 2.652 10 S HA 0.514 4.986 4.470 0.003 0.000 0.270 10 S C 1.061 175.638 174.600 -0.038 0.000 1.243 10 S CA -0.161 58.018 58.200 -0.035 0.000 0.999 10 S CB 1.435 64.609 63.200 -0.043 0.000 0.973 10 S HN 0.870 nan 8.310 nan 0.000 0.544 11 G N -0.146 108.613 108.800 -0.068 0.000 2.241 11 G HA2 -0.236 3.726 3.960 0.003 0.000 0.244 11 G HA3 -0.236 3.726 3.960 0.003 0.000 0.244 11 G C 0.047 174.883 174.900 -0.107 0.000 0.998 11 G CA -0.049 44.996 45.100 -0.091 0.000 0.621 11 G HN 1.229 nan 8.290 nan 0.000 0.519 12 V N 1.782 121.677 119.914 -0.031 0.000 2.555 12 V HA 0.458 4.580 4.120 0.003 0.000 0.286 12 V C 0.528 176.665 176.094 0.070 0.000 1.044 12 V CA -0.432 61.908 62.300 0.066 0.000 1.026 12 V CB 0.565 32.449 31.823 0.101 0.000 0.981 12 V HN 0.247 nan 8.190 nan 0.000 0.480 13 Y N 2.294 122.684 120.300 0.150 0.000 2.299 13 Y HA 0.582 5.134 4.550 0.003 0.000 0.326 13 Y C 0.888 176.873 175.900 0.142 0.000 1.164 13 Y CA 0.120 58.312 58.100 0.154 0.000 1.234 13 Y CB 1.385 39.892 38.460 0.078 0.000 1.219 13 Y HN 0.707 nan 8.280 nan 0.000 0.497 14 G N 1.402 110.343 108.800 0.236 0.000 2.530 14 G HA2 0.541 4.503 3.960 0.003 0.000 0.316 14 G HA3 0.541 4.503 3.960 0.003 0.000 0.316 14 G C -1.144 173.580 174.900 -0.292 0.000 1.298 14 G CA -0.597 44.379 45.100 -0.206 0.000 0.948 14 G HN 0.476 nan 8.290 nan 0.000 0.486 15 T N 1.553 115.852 114.554 -0.425 0.000 2.841 15 T HA 0.543 4.895 4.350 0.003 0.000 0.283 15 T C -1.163 173.210 174.700 -0.545 0.000 1.000 15 T CA -0.129 61.816 62.100 -0.258 0.000 0.977 15 T CB 1.005 69.891 68.868 0.030 0.000 0.979 15 T HN 0.265 nan 8.240 nan 0.000 0.446 16 F N 2.087 121.866 119.950 -0.284 0.000 2.402 16 F HA 0.675 5.204 4.527 0.004 0.000 0.355 16 F C 0.363 176.035 175.800 -0.212 0.000 1.123 16 F CA -0.795 57.063 58.000 -0.235 0.000 1.021 16 F CB 1.388 40.231 39.000 -0.263 0.000 1.160 16 F HN 0.620 nan 8.300 nan 0.000 0.451 17 A N 2.516 125.316 122.820 -0.033 0.000 2.343 17 A HA 0.766 5.088 4.320 0.003 0.000 0.308 17 A C -0.542 176.846 177.584 -0.327 0.000 1.092 17 A CA -0.549 51.374 52.037 -0.190 0.000 0.751 17 A CB 1.232 20.202 19.000 -0.050 0.000 1.203 17 A HN 0.581 nan 8.150 nan 0.000 0.452 18 T N 1.769 115.981 114.554 -0.570 0.000 2.888 18 T HA 0.777 5.129 4.350 0.003 0.000 0.284 18 T C -1.191 172.987 174.700 -0.870 0.000 1.017 18 T CA 0.120 61.945 62.100 -0.459 0.000 1.022 18 T CB 0.312 69.042 68.868 -0.231 0.000 1.013 18 T HN 0.384 nan 8.240 nan 0.000 0.465 19 F N 1.025 120.907 119.950 -0.113 0.000 2.613 19 F HA 0.533 5.063 4.527 0.004 0.000 0.310 19 F C 0.045 175.780 175.800 -0.109 0.000 1.085 19 F CA -0.997 56.932 58.000 -0.117 0.000 0.945 19 F CB 2.237 41.143 39.000 -0.157 0.000 1.298 19 F HN 0.287 nan 8.300 nan 0.000 0.455 20 Q N 1.839 121.694 119.800 0.092 0.000 2.356 20 Q HA 0.599 4.941 4.340 0.003 0.000 0.270 20 Q C -1.356 174.616 176.000 -0.047 0.000 1.058 20 Q CA -1.277 54.540 55.803 0.024 0.000 0.802 20 Q CB 2.626 31.391 28.738 0.046 0.000 1.303 20 Q HN 0.720 nan 8.270 nan 0.000 0.444 21 M N 3.114 122.648 119.600 -0.111 0.000 2.180 21 M HA 0.207 4.689 4.480 0.003 0.000 0.358 21 M C -0.996 175.288 176.300 -0.025 0.000 1.233 21 M CA 0.054 55.235 55.300 -0.199 0.000 1.114 21 M CB 0.640 33.031 32.600 -0.348 0.000 1.594 21 M HN 0.465 nan 8.290 nan 0.000 0.467 22 D N 3.091 123.505 120.400 0.023 0.000 2.378 22 D HA -0.007 4.635 4.640 0.003 0.000 0.238 22 D C 1.248 177.690 176.300 0.236 0.000 1.180 22 D CA 0.227 54.314 54.000 0.146 0.000 0.895 22 D CB 0.420 41.352 40.800 0.220 0.000 1.192 22 D HN 0.632 nan 8.370 nan 0.000 0.438 23 H N 0.843 120.071 119.070 0.263 0.000 2.290 23 H HA -0.149 4.408 4.556 0.003 0.000 0.298 23 H C 1.391 176.926 175.328 0.345 0.000 1.087 23 H CA 1.575 57.815 56.048 0.320 0.000 1.291 23 H CB 0.098 29.979 29.762 0.198 0.000 1.369 23 H HN 0.524 nan 8.280 nan 0.000 0.492 24 D N 1.041 121.665 120.400 0.373 0.000 2.351 24 D HA -0.192 4.450 4.640 0.003 0.000 0.216 24 D C 2.036 178.405 176.300 0.115 0.000 0.968 24 D CA 0.360 54.503 54.000 0.238 0.000 0.899 24 D CB -1.004 39.920 40.800 0.207 0.000 0.907 24 D HN 0.548 nan 8.370 nan 0.000 0.514 25 W N 0.927 122.157 121.300 -0.116 0.000 2.338 25 W HA -0.221 4.441 4.660 0.004 0.000 0.304 25 W C 0.924 177.223 176.519 -0.366 0.000 1.212 25 W CA 1.071 58.142 57.345 -0.456 0.000 1.264 25 W CB -0.797 28.349 29.460 -0.522 0.000 1.142 25 W HN 0.062 nan 8.180 nan 0.000 0.512 26 W N 1.097 122.402 121.300 0.009 0.000 2.595 26 W HA -0.069 4.593 4.660 0.003 0.000 0.257 26 W C 1.780 178.224 176.519 -0.125 0.000 1.267 26 W CA 1.051 58.340 57.345 -0.094 0.000 1.300 26 W CB -0.850 28.659 29.460 0.081 0.000 1.120 26 W HN -0.133 nan 8.180 nan 0.000 0.618 27 D N 0.324 120.774 120.400 0.084 0.000 2.310 27 D HA -0.044 4.598 4.640 0.003 0.000 0.212 27 D C 0.682 176.925 176.300 -0.094 0.000 0.965 27 D CA 0.749 54.758 54.000 0.016 0.000 0.879 27 D CB -0.141 40.683 40.800 0.041 0.000 0.921 27 D HN 0.029 nan 8.370 nan 0.000 0.510 28 L N 1.813 122.887 121.223 -0.248 0.000 2.397 28 L HA 0.226 4.568 4.340 0.003 0.000 0.271 28 L C -1.865 174.835 176.870 -0.284 0.000 1.148 28 L CA -1.827 52.818 54.840 -0.325 0.000 0.825 28 L CB 0.670 42.381 42.059 -0.580 0.000 1.117 28 L HN -0.094 nan 8.230 nan 0.000 0.456 29 P HA -0.003 nan 4.420 nan 0.000 0.269 29 P C 0.470 177.658 177.300 -0.188 0.000 1.215 29 P CA -0.164 62.849 63.100 -0.144 0.000 0.780 29 P CB 0.689 32.330 31.700 -0.099 0.000 0.898 30 G N 1.853 110.582 108.800 -0.118 0.000 2.470 30 G HA2 -0.215 3.747 3.960 0.003 0.000 0.220 30 G HA3 -0.215 3.747 3.960 0.003 0.000 0.220 30 G C 1.186 176.030 174.900 -0.094 0.000 1.121 30 G CA 0.372 45.410 45.100 -0.103 0.000 0.766 30 G HN 0.561 nan 8.290 nan 0.000 0.553 31 E N 0.910 121.062 120.200 -0.080 0.000 2.007 31 E HA -0.115 4.237 4.350 0.003 0.000 0.194 31 E C 2.836 179.386 176.600 -0.082 0.000 0.999 31 E CA 1.346 57.709 56.400 -0.061 0.000 0.811 31 E CB -0.420 29.253 29.700 -0.046 0.000 0.762 31 E HN 0.340 nan 8.360 nan 0.000 0.450 32 S N 0.868 116.498 115.700 -0.117 0.000 2.387 32 S HA -0.169 4.303 4.470 0.003 0.000 0.230 32 S C 1.913 176.408 174.600 -0.176 0.000 1.035 32 S CA 1.133 59.254 58.200 -0.131 0.000 1.014 32 S CB -0.220 62.887 63.200 -0.156 0.000 0.836 32 S HN 0.205 nan 8.310 nan 0.000 0.466 33 R N 0.268 120.590 120.500 -0.296 0.000 2.075 33 R HA -0.020 4.322 4.340 0.003 0.000 0.232 33 R C 2.182 178.460 176.300 -0.037 0.000 1.126 33 R CA 1.202 57.076 56.100 -0.376 0.000 0.963 33 R CB -0.474 29.433 30.300 -0.655 0.000 0.858 33 R HN 0.264 nan 8.270 nan 0.000 0.435 34 V N 1.274 121.173 119.914 -0.026 0.000 2.515 34 V HA -0.195 3.927 4.120 0.003 0.000 0.250 34 V C 2.181 178.300 176.094 0.042 0.000 1.058 34 V CA 1.471 63.794 62.300 0.037 0.000 1.064 34 V CB -0.340 31.498 31.823 0.025 0.000 0.675 34 V HN 0.289 nan 8.190 nan 0.000 0.461 35 I N 0.014 120.592 120.570 0.014 0.000 2.226 35 I HA -0.215 3.957 4.170 0.003 0.000 0.245 35 I C 2.532 178.678 176.117 0.047 0.000 1.100 35 I CA 1.564 62.877 61.300 0.022 0.000 1.374 35 I CB -0.453 37.548 38.000 0.002 0.000 1.057 35 I HN 0.264 nan 8.210 nan 0.000 0.413 36 S N 0.409 116.149 115.700 0.065 0.000 2.382 36 S HA -0.113 4.359 4.470 0.003 0.000 0.228 36 S C 2.084 176.763 174.600 0.131 0.000 1.027 36 S CA 0.978 59.248 58.200 0.116 0.000 0.991 36 S CB -0.214 63.115 63.200 0.216 0.000 0.823 36 S HN 0.228 nan 8.310 nan 0.000 0.469 37 V N 1.866 121.872 119.914 0.154 0.000 2.515 37 V HA -0.165 3.957 4.120 0.003 0.000 0.250 37 V C 2.571 178.730 176.094 0.107 0.000 1.058 37 V CA 1.525 63.910 62.300 0.141 0.000 1.064 37 V CB -1.121 30.796 31.823 0.157 0.000 0.675 37 V HN 0.535 nan 8.190 nan 0.000 0.461 38 A N -0.324 122.548 122.820 0.086 0.000 1.902 38 A HA -0.263 4.058 4.320 0.003 0.000 0.217 38 A C 2.273 179.900 177.584 0.072 0.000 1.181 38 A CA 1.944 54.024 52.037 0.070 0.000 0.623 38 A CB -0.470 18.562 19.000 0.054 0.000 0.818 38 A HN 0.614 nan 8.150 nan 0.000 0.443 39 E N -0.215 120.026 120.200 0.067 0.000 2.023 39 E HA -0.167 4.185 4.350 0.003 0.000 0.196 39 E C 1.945 178.596 176.600 0.085 0.000 1.003 39 E CA 1.738 58.176 56.400 0.062 0.000 0.809 39 E CB -0.210 29.515 29.700 0.043 0.000 0.755 39 E HN 0.272 nan 8.360 nan 0.000 0.449 40 V N 1.492 121.463 119.914 0.095 0.000 2.255 40 V HA -0.308 3.814 4.120 0.003 0.000 0.247 40 V C 2.589 178.783 176.094 0.166 0.000 1.051 40 V CA 2.329 64.721 62.300 0.153 0.000 1.018 40 V CB -0.605 31.335 31.823 0.195 0.000 0.641 40 V HN 0.340 nan 8.190 nan 0.000 0.445 41 K N -0.155 120.324 120.400 0.133 0.000 2.059 41 K HA -0.225 4.097 4.320 0.003 0.000 0.212 41 K C 2.104 178.766 176.600 0.103 0.000 1.050 41 K CA 1.958 58.310 56.287 0.109 0.000 0.927 41 K CB -0.679 31.874 32.500 0.088 0.000 0.714 41 K HN 0.536 nan 8.250 nan 0.000 0.447 42 G N 1.383 110.243 108.800 0.099 0.000 2.418 42 G HA2 -0.253 3.709 3.960 0.003 0.000 0.217 42 G HA3 -0.253 3.709 3.960 0.003 0.000 0.217 42 G C 1.421 176.400 174.900 0.133 0.000 1.158 42 G CA 0.820 45.975 45.100 0.093 0.000 0.771 42 G HN 0.334 nan 8.290 nan 0.000 0.545 43 L N 0.877 122.205 121.223 0.174 0.000 2.012 43 L HA -0.060 4.282 4.340 0.003 0.000 0.210 43 L C 2.878 179.982 176.870 0.389 0.000 1.073 43 L CA 1.572 56.577 54.840 0.275 0.000 0.748 43 L CB -0.540 41.674 42.059 0.259 0.000 0.891 43 L HN 0.075 nan 8.230 nan 0.000 0.431 44 V N -0.005 120.094 119.914 0.309 0.000 2.287 44 V HA -0.318 3.804 4.120 0.003 0.000 0.248 44 V C 2.535 178.725 176.094 0.159 0.000 1.053 44 V CA 2.238 64.684 62.300 0.244 0.000 1.027 44 V CB -0.717 31.156 31.823 0.084 0.000 0.646 44 V HN 0.541 nan 8.190 nan 0.000 0.447 45 E N -0.519 119.751 120.200 0.116 0.000 2.153 45 E HA -0.293 4.059 4.350 0.003 0.000 0.194 45 E C 2.250 178.888 176.600 0.064 0.000 0.988 45 E CA 1.200 57.640 56.400 0.067 0.000 0.811 45 E CB -0.125 29.603 29.700 0.046 0.000 0.746 45 E HN 0.641 nan 8.360 nan 0.000 0.466 46 Q N -0.488 119.370 119.800 0.097 0.000 2.167 46 Q HA -0.157 4.185 4.340 0.003 0.000 0.202 46 Q C 1.048 176.996 176.000 -0.087 0.000 0.970 46 Q CA 1.113 56.917 55.803 0.001 0.000 0.855 46 Q CB 0.036 28.775 28.738 0.003 0.000 0.911 46 Q HN 0.354 nan 8.270 nan 0.000 0.438 47 W N -0.198 121.109 121.300 0.012 0.000 3.290 47 W HA 0.076 4.738 4.660 0.004 0.000 0.287 47 W C 2.288 178.747 176.519 -0.101 0.000 1.288 47 W CA 0.585 57.909 57.345 -0.035 0.000 1.725 47 W CB 0.230 29.666 29.460 -0.041 0.000 1.103 47 W HN 0.203 nan 8.180 nan 0.000 0.670 48 S N -0.633 115.113 115.700 0.077 0.000 2.440 48 S HA -0.148 4.324 4.470 0.003 0.000 0.238 48 S C 2.069 176.669 174.600 0.000 0.000 1.010 48 S CA 1.514 59.721 58.200 0.011 0.000 0.972 48 S CB -0.856 62.342 63.200 -0.004 0.000 0.774 48 S HN 0.252 nan 8.310 nan 0.000 0.501 49 G N 1.221 110.013 108.800 -0.013 0.000 2.421 49 G HA2 -0.084 3.878 3.960 0.003 0.000 0.216 49 G HA3 -0.084 3.878 3.960 0.003 0.000 0.216 49 G C 1.615 176.518 174.900 0.005 0.000 1.171 49 G CA 0.682 45.767 45.100 -0.024 0.000 0.775 49 G HN 0.555 nan 8.290 nan 0.000 0.543 50 K N -0.558 119.872 120.400 0.050 0.000 2.354 50 K HA 0.318 4.639 4.320 0.003 0.000 0.194 50 K C 0.586 177.255 176.600 0.115 0.000 1.045 50 K CA 0.081 56.430 56.287 0.104 0.000 1.026 50 K CB 0.350 32.963 32.500 0.188 0.000 0.866 50 K HN 0.546 nan 8.250 nan 0.000 0.530 51 I N -2.224 118.392 120.570 0.078 0.000 3.006 51 I HA 0.423 4.595 4.170 0.003 0.000 0.306 51 I C -1.785 174.273 176.117 -0.098 0.000 1.250 51 I CA -1.400 59.882 61.300 -0.029 0.000 0.996 51 I CB 1.826 39.736 38.000 -0.151 0.000 1.261 51 I HN -0.299 nan 8.210 nan 0.000 0.442 52 L N 4.432 125.592 121.223 -0.105 0.000 2.313 52 L HA 0.751 5.093 4.340 0.003 0.000 0.283 52 L C -1.160 175.586 176.870 -0.207 0.000 1.013 52 L CA -0.418 54.355 54.840 -0.111 0.000 0.816 52 L CB 1.752 43.805 42.059 -0.010 0.000 1.236 52 L HN 0.529 nan 8.230 nan 0.000 0.419 53 V N 4.275 124.012 119.914 -0.296 0.000 2.540 53 V HA 0.585 4.707 4.120 0.003 0.000 0.302 53 V C -0.500 175.422 176.094 -0.287 0.000 1.035 53 V CA -0.665 61.386 62.300 -0.414 0.000 0.873 53 V CB 1.734 33.128 31.823 -0.716 0.000 0.992 53 V HN 0.789 nan 8.190 nan 0.000 0.428 54 E N 1.719 121.790 120.200 -0.215 0.000 2.256 54 E HA 0.737 5.089 4.350 0.003 0.000 0.267 54 E C -1.080 175.415 176.600 -0.174 0.000 0.892 54 E CA -0.559 55.729 56.400 -0.187 0.000 0.775 54 E CB 2.361 31.994 29.700 -0.111 0.000 1.207 54 E HN 0.654 nan 8.360 nan 0.000 0.420 55 S N 0.955 116.458 115.700 -0.328 0.000 2.566 55 S HA 0.631 5.103 4.470 0.003 0.000 0.298 55 S C -1.470 172.807 174.600 -0.537 0.000 1.083 55 S CA -0.699 57.440 58.200 -0.101 0.000 0.978 55 S CB 0.624 63.892 63.200 0.114 0.000 1.073 55 S HN 0.359 nan 8.310 nan 0.000 0.491 56 Y N 0.691 121.105 120.300 0.191 0.000 2.433 56 Y HA 0.468 5.020 4.550 0.004 0.000 0.337 56 Y C -0.702 175.281 175.900 0.138 0.000 1.026 56 Y CA -0.958 57.235 58.100 0.156 0.000 1.037 56 Y CB 1.095 39.660 38.460 0.174 0.000 1.245 56 Y HN 0.484 nan 8.280 nan 0.000 0.443 57 L N 3.943 125.309 121.223 0.240 0.000 2.295 57 L HA 0.307 4.649 4.340 0.003 0.000 0.288 57 L C -0.347 176.641 176.870 0.197 0.000 1.079 57 L CA 0.192 55.155 54.840 0.205 0.000 0.830 57 L CB 0.321 42.470 42.059 0.149 0.000 1.200 57 L HN 0.793 nan 8.230 nan 0.000 0.438 58 L N 3.697 125.033 121.223 0.189 0.000 2.477 58 L HA 0.284 4.626 4.340 0.003 0.000 0.220 58 L C 1.171 178.117 176.870 0.126 0.000 1.106 58 L CA 0.463 55.390 54.840 0.145 0.000 0.851 58 L CB -0.601 41.530 42.059 0.119 0.000 0.994 58 L HN 0.577 nan 8.230 nan 0.000 0.462 59 R N -0.096 120.498 120.500 0.158 0.000 2.449 59 R HA 0.315 4.657 4.340 0.003 0.000 0.296 59 R C 1.151 177.508 176.300 0.094 0.000 1.047 59 R CA 1.007 57.195 56.100 0.147 0.000 1.018 59 R CB 0.019 30.457 30.300 0.230 0.000 0.962 59 R HN 0.346 nan 8.270 nan 0.000 0.428 60 G N 3.143 111.981 108.800 0.064 0.000 2.199 60 G HA2 -0.273 3.689 3.960 0.003 0.000 0.254 60 G HA3 -0.273 3.689 3.960 0.003 0.000 0.254 60 G C 0.385 175.308 174.900 0.039 0.000 0.982 60 G CA 0.355 45.480 45.100 0.041 0.000 0.632 60 G HN 0.570 nan 8.290 nan 0.000 0.529 61 L N -0.348 120.905 121.223 0.050 0.000 2.586 61 L HA 0.332 4.674 4.340 0.003 0.000 0.204 61 L C 0.998 177.880 176.870 0.021 0.000 1.053 61 L CA 0.698 55.566 54.840 0.045 0.000 0.856 61 L CB 0.339 42.448 42.059 0.083 0.000 1.192 61 L HN 0.159 nan 8.230 nan 0.000 0.484 62 S N 0.382 116.097 115.700 0.026 0.000 2.462 62 S HA 0.204 4.676 4.470 0.003 0.000 0.294 62 S C -0.611 173.981 174.600 -0.015 0.000 1.144 62 S CA -0.600 57.603 58.200 0.005 0.000 1.088 62 S CB 1.794 65.005 63.200 0.018 0.000 1.009 62 S HN 0.073 nan 8.310 nan 0.000 0.484 63 D N 0.919 121.284 120.400 -0.059 0.000 2.443 63 D HA 0.006 4.648 4.640 0.003 0.000 0.239 63 D C 0.382 176.629 176.300 -0.090 0.000 1.136 63 D CA 0.736 54.637 54.000 -0.165 0.000 0.879 63 D CB 0.057 40.717 40.800 -0.235 0.000 1.195 63 D HN 0.792 nan 8.370 nan 0.000 0.443 64 H N -0.330 118.755 119.070 0.024 0.000 2.776 64 H HA -0.127 4.430 4.556 0.003 0.000 0.300 64 H C -0.542 174.795 175.328 0.015 0.000 1.161 64 H CA 0.668 56.729 56.048 0.021 0.000 1.147 64 H CB -1.205 28.566 29.762 0.015 0.000 1.366 64 H HN 0.416 nan 8.280 nan 0.000 0.397 65 A N -0.215 122.667 122.820 0.103 0.000 2.517 65 A HA 0.451 4.773 4.320 0.003 0.000 0.297 65 A C -0.097 177.544 177.584 0.094 0.000 1.050 65 A CA -0.595 51.489 52.037 0.078 0.000 0.694 65 A CB 1.470 20.500 19.000 0.050 0.000 1.277 65 A HN 0.135 nan 8.150 nan 0.000 0.400 66 D N 0.357 120.816 120.400 0.099 0.000 2.463 66 D HA 0.220 4.862 4.640 0.003 0.000 0.237 66 D C -0.021 176.373 176.300 0.157 0.000 1.013 66 D CA 0.859 54.956 54.000 0.161 0.000 0.910 66 D CB 0.646 41.531 40.800 0.141 0.000 1.080 66 D HN 0.407 nan 8.370 nan 0.000 0.498 67 L N 0.283 121.557 121.223 0.085 0.000 2.422 67 L HA 0.537 4.879 4.340 0.003 0.000 0.264 67 L C -1.679 175.229 176.870 0.063 0.000 0.984 67 L CA -0.507 54.370 54.840 0.062 0.000 0.819 67 L CB 2.705 44.715 42.059 -0.082 0.000 1.330 67 L HN -0.194 nan 8.230 nan 0.000 0.410 68 M N 3.553 123.218 119.600 0.108 0.000 2.393 68 M HA 0.579 5.061 4.480 0.003 0.000 0.299 68 M C -1.840 174.635 176.300 0.291 0.000 1.103 68 M CA -0.420 54.966 55.300 0.143 0.000 0.910 68 M CB 1.647 34.365 32.600 0.195 0.000 1.659 68 M HN 0.514 nan 8.290 nan 0.000 0.445 69 F N 2.713 122.777 119.950 0.189 0.000 2.450 69 F HA 0.576 5.105 4.527 0.003 0.000 0.332 69 F C 0.091 175.872 175.800 -0.032 0.000 1.093 69 F CA -0.880 57.173 58.000 0.088 0.000 1.003 69 F CB 1.395 40.388 39.000 -0.012 0.000 1.151 69 F HN 0.516 nan 8.300 nan 0.000 0.474 70 R N 2.452 123.028 120.500 0.126 0.000 2.265 70 R HA 0.690 5.032 4.340 0.003 0.000 0.328 70 R C -2.058 173.954 176.300 -0.479 0.000 0.969 70 R CA -0.320 55.508 56.100 -0.455 0.000 0.832 70 R CB 1.045 31.021 30.300 -0.539 0.000 1.139 70 R HN 0.513 nan 8.270 nan 0.000 0.457 71 V N 5.071 124.630 119.914 -0.592 0.000 2.409 71 V HA 0.282 4.403 4.120 0.003 0.000 0.291 71 V C -0.717 175.060 176.094 -0.529 0.000 1.020 71 V CA -0.814 61.208 62.300 -0.464 0.000 0.848 71 V CB 1.363 33.009 31.823 -0.295 0.000 0.990 71 V HN 0.836 nan 8.190 nan 0.000 0.430 72 H N 2.884 121.847 119.070 -0.179 0.000 2.489 72 H HA 0.815 5.373 4.556 0.003 0.000 0.322 72 H C 0.168 175.466 175.328 -0.051 0.000 1.091 72 H CA 0.261 56.262 56.048 -0.078 0.000 1.291 72 H CB 1.599 31.334 29.762 -0.045 0.000 1.436 72 H HN 0.916 nan 8.280 nan 0.000 0.480 73 A N 2.243 125.140 122.820 0.128 0.000 2.594 73 A HA 0.396 4.718 4.320 0.003 0.000 0.295 73 A C 0.409 178.102 177.584 0.181 0.000 1.071 73 A CA -0.922 51.177 52.037 0.104 0.000 0.685 73 A CB 1.535 20.556 19.000 0.036 0.000 1.285 73 A HN 0.681 nan 8.150 nan 0.000 0.405 74 R N -0.015 120.576 120.500 0.152 0.000 2.240 74 R HA 0.071 4.413 4.340 0.003 0.000 0.203 74 R C 0.392 176.824 176.300 0.220 0.000 1.011 74 R CA 1.346 57.562 56.100 0.192 0.000 1.007 74 R CB 0.151 30.524 30.300 0.121 0.000 0.911 74 R HN 0.746 nan 8.270 nan 0.000 0.468 75 T N -0.966 113.641 114.554 0.089 0.000 2.903 75 T HA 0.357 4.709 4.350 0.003 0.000 0.299 75 T C 0.877 175.463 174.700 -0.191 0.000 1.093 75 T CA -0.677 61.375 62.100 -0.081 0.000 1.002 75 T CB 1.543 70.388 68.868 -0.040 0.000 1.127 75 T HN -0.072 nan 8.240 nan 0.000 0.488 76 L N 2.384 123.353 121.223 -0.422 0.000 2.313 76 L HA 0.041 4.383 4.340 0.003 0.000 0.214 76 L C 2.754 179.508 176.870 -0.193 0.000 1.119 76 L CA 0.520 55.150 54.840 -0.350 0.000 0.809 76 L CB -0.401 41.346 42.059 -0.521 0.000 0.933 76 L HN 0.646 nan 8.230 nan 0.000 0.449 77 S N 0.213 115.828 115.700 -0.141 0.000 2.365 77 S HA -0.219 4.253 4.470 0.003 0.000 0.225 77 S C 1.469 176.068 174.600 -0.001 0.000 1.039 77 S CA 1.795 59.962 58.200 -0.055 0.000 1.033 77 S CB -0.180 63.008 63.200 -0.020 0.000 0.887 77 S HN 0.479 nan 8.310 nan 0.000 0.447 78 D N 0.536 120.954 120.400 0.030 0.000 2.144 78 D HA -0.043 4.599 4.640 0.003 0.000 0.200 78 D C 2.075 178.325 176.300 -0.083 0.000 0.978 78 D CA 1.145 55.209 54.000 0.107 0.000 0.833 78 D CB -0.829 40.090 40.800 0.199 0.000 0.961 78 D HN 0.323 nan 8.370 nan 0.000 0.470 79 T N 0.656 115.161 114.554 -0.081 0.000 2.746 79 T HA -0.181 4.171 4.350 0.003 0.000 0.267 79 T C 1.872 176.545 174.700 -0.046 0.000 1.039 79 T CA 1.228 63.282 62.100 -0.077 0.000 1.142 79 T CB -0.137 68.704 68.868 -0.045 0.000 0.866 79 T HN 0.225 nan 8.240 nan 0.000 0.444 80 Q N 0.324 120.091 119.800 -0.055 0.000 2.030 80 Q HA -0.198 4.144 4.340 0.003 0.000 0.204 80 Q C 2.407 178.376 176.000 -0.053 0.000 0.986 80 Q CA 1.296 57.078 55.803 -0.035 0.000 0.843 80 Q CB -0.038 28.676 28.738 -0.040 0.000 0.904 80 Q HN 0.302 nan 8.270 nan 0.000 0.420 81 Q N -0.140 119.626 119.800 -0.057 0.000 2.061 81 Q HA -0.179 4.163 4.340 0.003 0.000 0.204 81 Q C 1.807 177.669 176.000 -0.230 0.000 0.984 81 Q CA 1.451 57.238 55.803 -0.027 0.000 0.846 81 Q CB -0.691 28.171 28.738 0.205 0.000 0.902 81 Q HN 0.450 nan 8.270 nan 0.000 0.421 82 F N 0.806 120.294 119.950 -0.771 0.000 2.051 82 F HA -0.172 4.356 4.527 0.003 0.000 0.296 82 F C 2.008 177.602 175.800 -0.344 0.000 1.122 82 F CA 1.252 58.676 58.000 -0.960 0.000 1.201 82 F CB -0.453 37.879 39.000 -1.113 0.000 0.978 82 F HN 0.007 nan 8.300 nan 0.000 0.472 83 L N -0.458 120.579 121.223 -0.310 0.000 2.083 83 L HA -0.238 4.104 4.340 0.003 0.000 0.209 83 L C 2.798 179.617 176.870 -0.086 0.000 1.083 83 L CA 1.599 56.334 54.840 -0.175 0.000 0.752 83 L CB -0.877 41.234 42.059 0.086 0.000 0.899 83 L HN 0.347 nan 8.230 nan 0.000 0.433 84 S N -0.297 115.351 115.700 -0.087 0.000 2.355 84 S HA -0.160 4.312 4.470 0.003 0.000 0.222 84 S C 2.166 176.719 174.600 -0.079 0.000 1.031 84 S CA 1.134 59.305 58.200 -0.048 0.000 0.993 84 S CB -0.078 63.109 63.200 -0.022 0.000 0.859 84 S HN 0.416 nan 8.310 nan 0.000 0.453 85 A N 0.950 123.708 122.820 -0.102 0.000 1.883 85 A HA -0.036 4.286 4.320 0.003 0.000 0.217 85 A C 2.018 179.521 177.584 -0.135 0.000 1.186 85 A CA 1.796 53.790 52.037 -0.070 0.000 0.624 85 A CB -1.260 17.757 19.000 0.029 0.000 0.822 85 A HN 0.708 nan 8.150 nan 0.000 0.444 86 F N 0.245 119.928 119.950 -0.446 0.000 2.095 86 F HA -0.188 4.341 4.527 0.003 0.000 0.298 86 F C 2.230 177.845 175.800 -0.308 0.000 1.104 86 F CA 2.204 59.939 58.000 -0.442 0.000 1.232 86 F CB -0.322 38.292 39.000 -0.645 0.000 0.987 86 F HN 0.162 nan 8.300 nan 0.000 0.475 87 M N -0.244 119.175 119.600 -0.303 0.000 2.460 87 M HA -0.050 4.432 4.480 0.003 0.000 0.263 87 M C 2.162 178.282 176.300 -0.301 0.000 1.071 87 M CA 1.211 56.299 55.300 -0.352 0.000 1.096 87 M CB -0.741 31.812 32.600 -0.079 0.000 1.408 87 M HN 0.363 nan 8.290 nan 0.000 0.463 88 G N -0.087 108.575 108.800 -0.230 0.000 2.603 88 G HA2 -0.051 3.911 3.960 0.003 0.000 0.214 88 G HA3 -0.051 3.911 3.960 0.003 0.000 0.214 88 G C 0.782 175.574 174.900 -0.179 0.000 1.140 88 G CA 0.421 45.421 45.100 -0.168 0.000 0.800 88 G HN 0.486 nan 8.290 nan 0.000 0.533 89 T N -1.782 112.632 114.554 -0.233 0.000 2.855 89 T HA 0.092 4.444 4.350 0.003 0.000 0.322 89 T C 1.492 176.086 174.700 -0.178 0.000 1.088 89 T CA 0.102 62.092 62.100 -0.183 0.000 1.104 89 T CB 1.429 70.178 68.868 -0.197 0.000 0.996 89 T HN 0.280 nan 8.240 nan 0.000 0.549 90 R N 0.835 121.291 120.500 -0.074 0.000 2.105 90 R HA -0.065 4.277 4.340 0.003 0.000 0.239 90 R C 2.385 178.735 176.300 0.082 0.000 1.135 90 R CA 1.654 57.757 56.100 0.005 0.000 0.967 90 R CB -0.590 29.756 30.300 0.077 0.000 0.861 90 R HN 0.798 nan 8.270 nan 0.000 0.442 91 L N -0.128 121.106 121.223 0.018 0.000 2.017 91 L HA -0.041 4.301 4.340 0.003 0.000 0.208 91 L C 2.270 178.908 176.870 -0.386 0.000 1.073 91 L CA 2.021 56.799 54.840 -0.103 0.000 0.745 91 L CB -0.722 41.203 42.059 -0.224 0.000 0.894 91 L HN 0.427 nan 8.230 nan 0.000 0.432 92 G N -0.596 107.853 108.800 -0.585 0.000 2.448 92 G HA2 -0.223 3.739 3.960 0.003 0.000 0.219 92 G HA3 -0.223 3.739 3.960 0.003 0.000 0.219 92 G C 1.533 176.174 174.900 -0.431 0.000 1.127 92 G CA 0.518 45.160 45.100 -0.762 0.000 0.766 92 G HN 0.403 nan 8.290 nan 0.000 0.552 93 R N -0.315 119.987 120.500 -0.329 0.000 2.235 93 R HA 0.028 4.370 4.340 0.003 0.000 0.213 93 R C 1.030 177.112 176.300 -0.364 0.000 1.059 93 R CA 0.709 56.617 56.100 -0.321 0.000 0.997 93 R CB -0.142 29.954 30.300 -0.340 0.000 0.884 93 R HN 0.424 nan 8.270 nan 0.000 0.462 94 H N 0.002 119.004 119.070 -0.113 0.000 2.505 94 H HA 0.269 4.827 4.556 0.003 0.000 0.289 94 H C 0.236 175.465 175.328 -0.166 0.000 1.052 94 H CA 0.031 56.045 56.048 -0.057 0.000 1.156 94 H CB 0.343 30.173 29.762 0.113 0.000 1.507 94 H HN 0.014 nan 8.280 nan 0.000 0.548 95 L N 0.922 122.056 121.223 -0.149 0.000 2.334 95 L HA 0.328 4.670 4.340 0.003 0.000 0.272 95 L C 0.184 177.045 176.870 -0.015 0.000 1.020 95 L CA -0.526 54.228 54.840 -0.143 0.000 0.812 95 L CB 1.896 43.803 42.059 -0.254 0.000 1.264 95 L HN -0.070 nan 8.230 nan 0.000 0.439 96 T N 0.293 114.873 114.554 0.044 0.000 2.772 96 T HA 0.246 4.598 4.350 0.003 0.000 0.288 96 T C -0.083 174.678 174.700 0.100 0.000 0.994 96 T CA -0.684 61.453 62.100 0.061 0.000 0.951 96 T CB 1.202 70.091 68.868 0.036 0.000 0.933 96 T HN 0.639 nan 8.240 nan 0.000 0.447 97 S N 2.507 118.265 115.700 0.097 0.000 2.510 97 S HA 0.493 4.965 4.470 0.003 0.000 0.279 97 S C 1.061 175.564 174.600 -0.162 0.000 1.284 97 S CA -0.726 57.433 58.200 -0.069 0.000 1.059 97 S CB 1.084 64.270 63.200 -0.023 0.000 0.901 97 S HN 0.827 nan 8.310 nan 0.000 0.491 98 G N 2.774 111.408 108.800 -0.277 0.000 3.229 98 G HA2 0.593 4.555 3.960 0.003 0.000 0.165 98 G HA3 0.593 4.555 3.960 0.003 0.000 0.165 98 G C 0.511 175.288 174.900 -0.204 0.000 1.753 98 G CA -0.411 44.578 45.100 -0.184 0.000 1.054 98 G HN 1.028 nan 8.290 nan 0.000 0.544 99 G N -1.444 107.246 108.800 -0.183 0.000 2.599 99 G HA2 0.475 4.436 3.960 0.003 0.000 0.264 99 G HA3 0.475 4.436 3.960 0.003 0.000 0.264 99 G C -1.407 173.368 174.900 -0.209 0.000 1.200 99 G CA -0.106 44.900 45.100 -0.157 0.000 0.896 99 G HN 0.737 nan 8.290 nan 0.000 0.536 100 L N -0.152 120.963 121.223 -0.180 0.000 2.614 100 L HA 0.613 4.955 4.340 0.003 0.000 0.264 100 L C -1.131 175.557 176.870 -0.302 0.000 0.940 100 L CA -0.376 54.325 54.840 -0.232 0.000 0.903 100 L CB 1.611 43.558 42.059 -0.186 0.000 1.306 100 L HN 0.467 nan 8.230 nan 0.000 0.410 101 L N 4.725 125.720 121.223 -0.380 0.000 2.422 101 L HA 0.641 4.983 4.340 0.003 0.000 0.264 101 L C -1.104 175.507 176.870 -0.431 0.000 0.984 101 L CA -0.787 53.846 54.840 -0.345 0.000 0.819 101 L CB 2.360 44.330 42.059 -0.148 0.000 1.330 101 L HN 0.578 nan 8.230 nan 0.000 0.410 102 H N 1.161 120.269 119.070 0.065 0.000 2.690 102 H HA 0.800 5.358 4.556 0.003 0.000 0.368 102 H C -0.459 174.955 175.328 0.144 0.000 1.150 102 H CA -0.867 55.237 56.048 0.093 0.000 1.174 102 H CB 2.612 32.429 29.762 0.091 0.000 1.684 102 H HN 0.738 nan 8.280 nan 0.000 0.538 103 G N 0.438 109.431 108.800 0.321 0.000 2.732 103 G HA2 0.387 4.348 3.960 0.003 0.000 0.296 103 G HA3 0.387 4.348 3.960 0.003 0.000 0.296 103 G C -1.192 173.938 174.900 0.383 0.000 1.448 103 G CA -0.531 44.780 45.100 0.351 0.000 0.911 103 G HN 0.525 nan 8.290 nan 0.000 0.528 104 V N 1.090 121.134 119.914 0.217 0.000 2.644 104 V HA 0.819 4.941 4.120 0.003 0.000 0.295 104 V C 0.578 176.774 176.094 0.170 0.000 1.053 104 V CA 0.152 62.441 62.300 -0.018 0.000 0.987 104 V CB 1.498 33.072 31.823 -0.415 0.000 1.006 104 V HN 1.442 nan 8.190 nan 0.000 0.472 105 S N 5.211 120.969 115.700 0.098 0.000 2.562 105 S HA 0.603 5.075 4.470 0.003 0.000 0.275 105 S C -0.471 174.142 174.600 0.020 0.000 1.281 105 S CA -0.564 57.672 58.200 0.059 0.000 1.045 105 S CB 0.998 64.191 63.200 -0.011 0.000 0.962 105 S HN 0.908 nan 8.310 nan 0.000 0.503 106 K N 0.875 121.305 120.400 0.050 0.000 2.443 106 K HA 0.398 4.720 4.320 0.003 0.000 0.251 106 K C -1.169 175.407 176.600 -0.041 0.000 0.972 106 K CA -1.115 55.126 56.287 -0.077 0.000 0.833 106 K CB 1.368 33.660 32.500 -0.348 0.000 1.317 106 K HN 0.632 nan 8.250 nan 0.000 0.441 107 K N 1.485 121.843 120.400 -0.071 0.000 2.484 107 K HA 0.108 4.430 4.320 0.003 0.000 0.280 107 K C -2.568 173.998 176.600 -0.058 0.000 1.013 107 K CA -1.001 55.253 56.287 -0.055 0.000 1.029 107 K CB -0.668 31.794 32.500 -0.064 0.000 0.902 107 K HN 0.189 nan 8.250 nan 0.000 0.481 108 P HA 0.018 nan 4.420 nan 0.000 0.265 108 P C 0.037 177.264 177.300 -0.121 0.000 1.193 108 P CA -0.123 62.962 63.100 -0.024 0.000 0.765 108 P CB 0.770 32.467 31.700 -0.005 0.000 0.823 109 T N 0.892 115.326 114.554 -0.200 0.000 2.937 109 T HA -0.035 4.317 4.350 0.003 0.000 0.260 109 T C 0.732 175.114 174.700 -0.530 0.000 1.051 109 T CA 1.508 63.347 62.100 -0.436 0.000 1.141 109 T CB -0.381 68.084 68.868 -0.672 0.000 0.879 109 T HN 0.409 nan 8.240 nan 0.000 0.459 110 Y N -0.342 119.897 120.300 -0.102 0.000 2.498 110 Y HA 0.347 4.899 4.550 0.004 0.000 0.259 110 Y C 2.189 177.611 175.900 -0.797 0.000 1.086 110 Y CA -0.656 57.293 58.100 -0.251 0.000 1.287 110 Y CB -0.382 38.055 38.460 -0.039 0.000 1.146 110 Y HN -0.073 nan 8.280 nan 0.000 0.523 111 V N 0.381 119.873 119.914 -0.704 0.000 2.469 111 V HA -0.326 3.796 4.120 0.003 0.000 0.251 111 V C 2.489 178.215 176.094 -0.613 0.000 1.064 111 V CA 1.847 63.504 62.300 -1.073 0.000 1.066 111 V CB -1.117 30.526 31.823 -0.300 0.000 0.667 111 V HN 0.463 nan 8.190 nan 0.000 0.461 112 A N 0.543 123.168 122.820 -0.325 0.000 1.940 112 A HA -0.112 4.210 4.320 0.003 0.000 0.219 112 A C 2.313 179.833 177.584 -0.106 0.000 1.176 112 A CA 1.841 53.787 52.037 -0.152 0.000 0.631 112 A CB -0.996 17.942 19.000 -0.102 0.000 0.814 112 A HN 0.559 nan 8.150 nan 0.000 0.446 113 G N -1.596 107.121 108.800 -0.138 0.000 2.848 113 G HA2 0.252 4.214 3.960 0.003 0.000 0.208 113 G HA3 0.252 4.214 3.960 0.003 0.000 0.208 113 G C 0.277 175.284 174.900 0.178 0.000 1.152 113 G CA -0.230 44.878 45.100 0.014 0.000 0.789 113 G HN 0.246 nan 8.290 nan 0.000 0.531 114 F N 0.781 120.777 119.950 0.077 0.000 2.403 114 F HA 0.407 4.936 4.527 0.002 0.000 0.320 114 F C -1.683 174.144 175.800 0.046 0.000 1.176 114 F CA -3.600 54.438 58.000 0.063 0.000 1.206 114 F CB -0.042 39.000 39.000 0.071 0.000 1.235 114 F HN -0.173 nan 8.300 nan 0.000 0.565 115 P HA 0.009 nan 4.420 nan 0.000 0.269 115 P C 0.577 177.954 177.300 0.129 0.000 1.217 115 P CA 0.082 63.261 63.100 0.132 0.000 0.783 115 P CB 0.624 32.371 31.700 0.079 0.000 0.898 116 E N 1.488 121.740 120.200 0.086 0.000 2.106 116 E HA -0.176 4.176 4.350 0.003 0.000 0.192 116 E C 1.733 178.373 176.600 0.067 0.000 0.984 116 E CA 1.975 58.419 56.400 0.073 0.000 0.806 116 E CB -0.579 29.151 29.700 0.050 0.000 0.750 116 E HN 0.430 nan 8.360 nan 0.000 0.458 117 S N -0.106 115.626 115.700 0.054 0.000 2.383 117 S HA -0.234 4.238 4.470 0.003 0.000 0.227 117 S C 2.187 176.815 174.600 0.047 0.000 1.026 117 S CA 1.300 59.524 58.200 0.040 0.000 0.981 117 S CB -0.473 62.741 63.200 0.024 0.000 0.818 117 S HN 0.428 nan 8.310 nan 0.000 0.472 118 M N 1.367 121.003 119.600 0.059 0.000 2.159 118 M HA -0.060 4.422 4.480 0.003 0.000 0.263 118 M C 2.047 178.423 176.300 0.127 0.000 1.063 118 M CA 1.534 56.874 55.300 0.067 0.000 1.110 118 M CB -0.227 32.398 32.600 0.041 0.000 1.374 118 M HN 0.234 nan 8.290 nan 0.000 0.411 119 K N -0.703 119.789 120.400 0.154 0.000 2.057 119 K HA -0.118 4.204 4.320 0.003 0.000 0.207 119 K C 1.822 178.481 176.600 0.097 0.000 1.049 119 K CA 1.952 58.328 56.287 0.148 0.000 0.931 119 K CB -0.438 32.133 32.500 0.119 0.000 0.714 119 K HN 0.396 nan 8.250 nan 0.000 0.440 120 T N 1.470 116.067 114.554 0.072 0.000 2.746 120 T HA -0.142 4.210 4.350 0.003 0.000 0.267 120 T C 1.601 176.331 174.700 0.050 0.000 1.039 120 T CA 1.473 63.605 62.100 0.052 0.000 1.142 120 T CB -0.153 68.738 68.868 0.039 0.000 0.866 120 T HN 0.337 nan 8.240 nan 0.000 0.444 121 E N 0.717 120.947 120.200 0.050 0.000 2.106 121 E HA -0.001 4.351 4.350 0.003 0.000 0.192 121 E C 2.156 178.790 176.600 0.057 0.000 0.984 121 E CA 0.687 57.111 56.400 0.042 0.000 0.806 121 E CB -0.266 29.450 29.700 0.027 0.000 0.750 121 E HN 0.391 nan 8.360 nan 0.000 0.458 122 L N 0.818 122.090 121.223 0.082 0.000 2.131 122 L HA -0.220 4.122 4.340 0.003 0.000 0.210 122 L C 2.427 179.347 176.870 0.083 0.000 1.092 122 L CA 1.157 56.057 54.840 0.100 0.000 0.759 122 L CB -0.209 41.938 42.059 0.147 0.000 0.903 122 L HN 0.168 nan 8.230 nan 0.000 0.435 123 Q N -0.348 119.494 119.800 0.070 0.000 2.083 123 Q HA -0.057 4.285 4.340 0.003 0.000 0.198 123 Q C 0.841 176.870 176.000 0.048 0.000 0.969 123 Q CA 0.612 56.449 55.803 0.056 0.000 0.838 123 Q CB -0.129 28.637 28.738 0.047 0.000 0.900 123 Q HN 0.454 nan 8.270 nan 0.000 0.436 124 V N 1.571 121.512 119.914 0.045 0.000 2.644 124 V HA -0.012 4.110 4.120 0.003 0.000 0.305 124 V C -0.074 176.046 176.094 0.043 0.000 1.053 124 V CA -0.604 61.719 62.300 0.038 0.000 1.186 124 V CB 0.175 32.016 31.823 0.030 0.000 0.895 124 V HN 0.163 nan 8.190 nan 0.000 0.490 125 N N 4.555 123.279 118.700 0.040 0.000 2.452 125 N HA 0.251 4.993 4.740 0.003 0.000 0.266 125 N C 0.624 176.165 175.510 0.051 0.000 1.209 125 N CA 0.843 53.921 53.050 0.046 0.000 0.929 125 N CB 1.572 40.082 38.487 0.040 0.000 1.063 125 N HN 1.002 nan 8.380 nan 0.000 0.472 126 G N 1.063 109.901 108.800 0.063 0.000 2.783 126 G HA2 -0.026 3.936 3.960 0.003 0.000 0.182 126 G HA3 -0.026 3.936 3.960 0.003 0.000 0.182 126 G C 0.010 174.955 174.900 0.075 0.000 1.516 126 G CA -0.151 44.993 45.100 0.073 0.000 1.079 126 G HN 0.493 nan 8.290 nan 0.000 0.573 127 E N 0.301 120.556 120.200 0.092 0.000 2.384 127 E HA 0.264 4.616 4.350 0.003 0.000 0.266 127 E C -0.770 175.883 176.600 0.089 0.000 1.012 127 E CA 0.221 56.676 56.400 0.092 0.000 0.901 127 E CB 0.816 30.584 29.700 0.113 0.000 0.967 127 E HN 0.422 nan 8.360 nan 0.000 0.435 128 S N 2.384 118.130 115.700 0.078 0.000 2.387 128 S HA 0.548 5.020 4.470 0.003 0.000 0.211 128 S C -0.283 174.356 174.600 0.066 0.000 1.055 128 S CA -0.540 57.705 58.200 0.076 0.000 1.133 128 S CB 0.608 63.847 63.200 0.066 0.000 1.235 128 S HN 0.522 nan 8.310 nan 0.000 0.425 129 G N 0.988 109.830 108.800 0.070 0.000 2.630 129 G HA2 0.683 4.645 3.960 0.003 0.000 0.296 129 G HA3 0.683 4.645 3.960 0.003 0.000 0.296 129 G C -0.759 174.173 174.900 0.053 0.000 1.285 129 G CA -0.854 44.280 45.100 0.057 0.000 0.958 129 G HN 0.594 nan 8.290 nan 0.000 0.479 130 S N -0.237 115.485 115.700 0.037 0.000 2.584 130 S HA 0.378 4.850 4.470 0.003 0.000 0.273 130 S C 0.627 175.235 174.600 0.013 0.000 1.311 130 S CA -0.484 57.732 58.200 0.027 0.000 1.034 130 S CB 0.849 64.059 63.200 0.017 0.000 0.939 130 S HN 0.655 nan 8.310 nan 0.000 0.513 131 R N 0.154 120.658 120.500 0.007 0.000 3.251 131 R HA -0.139 4.203 4.340 0.003 0.000 0.249 131 R C -2.474 173.792 176.300 -0.056 0.000 0.949 131 R CA 0.214 56.300 56.100 -0.023 0.000 0.645 131 R CB -1.804 28.470 30.300 -0.045 0.000 1.065 131 R HN 0.487 nan 8.270 nan 0.000 0.452 132 P HA 0.023 nan 4.420 nan 0.000 0.276 132 P C -0.270 177.005 177.300 -0.040 0.000 1.261 132 P CA -0.327 62.775 63.100 0.004 0.000 0.800 132 P CB 0.459 32.214 31.700 0.091 0.000 1.066 133 Y N -0.339 119.990 120.300 0.049 0.000 2.397 133 Y HA 0.363 4.915 4.550 0.004 0.000 0.335 133 Y C 1.119 177.015 175.900 -0.006 0.000 1.213 133 Y CA 0.390 58.505 58.100 0.024 0.000 1.391 133 Y CB 0.224 38.669 38.460 -0.025 0.000 1.293 133 Y HN 0.399 nan 8.280 nan 0.000 0.557 134 A N 3.256 126.168 122.820 0.153 0.000 2.371 134 A HA 0.825 5.147 4.320 0.003 0.000 0.311 134 A C -1.387 176.123 177.584 -0.123 0.000 1.068 134 A CA -0.648 51.372 52.037 -0.028 0.000 0.744 134 A CB 0.663 19.698 19.000 0.058 0.000 1.239 134 A HN 0.588 nan 8.150 nan 0.000 0.435 135 I N 0.923 121.341 120.570 -0.254 0.000 2.608 135 I HA 0.621 4.793 4.170 0.003 0.000 0.295 135 I C -0.572 175.509 176.117 -0.059 0.000 1.049 135 I CA -0.805 60.363 61.300 -0.220 0.000 1.063 135 I CB 2.193 39.858 38.000 -0.558 0.000 1.248 135 I HN 0.258 nan 8.210 nan 0.000 0.424 136 V N 6.172 126.056 119.914 -0.050 0.000 2.569 136 V HA 0.515 4.637 4.120 0.003 0.000 0.301 136 V C -0.563 175.470 176.094 -0.102 0.000 1.044 136 V CA -0.374 61.866 62.300 -0.101 0.000 0.874 136 V CB 1.863 33.530 31.823 -0.261 0.000 1.002 136 V HN 0.501 nan 8.190 nan 0.000 0.424 137 I N 6.998 127.525 120.570 -0.071 0.000 2.439 137 I HA 0.411 4.583 4.170 0.003 0.000 0.283 137 I C -2.679 173.316 176.117 -0.203 0.000 1.023 137 I CA -1.967 59.231 61.300 -0.170 0.000 1.100 137 I CB 2.541 40.397 38.000 -0.241 0.000 1.238 137 I HN 0.398 nan 8.210 nan 0.000 0.445 138 P HA 0.435 nan 4.420 nan 0.000 0.279 138 P C -0.741 176.485 177.300 -0.123 0.000 1.239 138 P CA -0.130 62.891 63.100 -0.132 0.000 0.789 138 P CB 1.039 32.677 31.700 -0.104 0.000 0.933 139 I N 1.819 122.374 120.570 -0.025 0.000 2.533 139 I HA 0.404 4.576 4.170 0.003 0.000 0.290 139 I C 0.052 176.223 176.117 0.090 0.000 1.056 139 I CA -0.811 60.502 61.300 0.021 0.000 1.057 139 I CB 2.485 40.502 38.000 0.028 0.000 1.240 139 I HN 0.154 nan 8.210 nan 0.000 0.423 140 K N 5.767 126.210 120.400 0.071 0.000 2.323 140 K HA 0.433 4.755 4.320 0.003 0.000 0.259 140 K C -0.712 175.931 176.600 0.072 0.000 0.947 140 K CA -0.792 55.547 56.287 0.086 0.000 0.819 140 K CB 1.135 33.679 32.500 0.073 0.000 1.109 140 K HN 0.319 nan 8.250 nan 0.000 0.429 141 K N 2.399 122.853 120.400 0.090 0.000 2.202 141 K HA 0.060 4.382 4.320 0.003 0.000 0.264 141 K C -0.239 176.390 176.600 0.048 0.000 1.010 141 K CA -0.268 55.978 56.287 -0.070 0.000 0.940 141 K CB 0.672 32.930 32.500 -0.402 0.000 0.983 141 K HN 0.828 nan 8.250 nan 0.000 0.475 142 D N -0.539 119.878 120.400 0.028 0.000 2.354 142 D HA 0.156 4.798 4.640 0.003 0.000 0.247 142 D C 0.864 177.257 176.300 0.155 0.000 1.138 142 D CA -0.348 53.718 54.000 0.111 0.000 0.958 142 D CB 0.511 41.374 40.800 0.105 0.000 1.144 142 D HN 0.336 nan 8.370 nan 0.000 0.458 143 A N 0.845 123.790 122.820 0.208 0.000 1.917 143 A HA -0.274 4.048 4.320 0.003 0.000 0.219 143 A C 1.887 179.602 177.584 0.217 0.000 1.182 143 A CA 1.914 54.112 52.037 0.268 0.000 0.633 143 A CB -0.922 18.198 19.000 0.200 0.000 0.819 143 A HN 0.647 nan 8.150 nan 0.000 0.448 144 E N -0.899 119.419 120.200 0.196 0.000 2.130 144 E HA -0.219 4.133 4.350 0.003 0.000 0.196 144 E C 1.675 178.346 176.600 0.118 0.000 0.998 144 E CA 1.238 57.760 56.400 0.203 0.000 0.806 144 E CB -0.369 29.512 29.700 0.302 0.000 0.738 144 E HN 0.844 nan 8.360 nan 0.000 0.459 145 W N -0.190 121.006 121.300 -0.173 0.000 2.358 145 W HA -0.205 4.454 4.660 -0.001 0.000 0.303 145 W C 0.966 177.253 176.519 -0.386 0.000 1.208 145 W CA 1.227 58.252 57.345 -0.534 0.000 1.274 145 W CB -0.511 28.485 29.460 -0.774 0.000 1.138 145 W HN 0.195 nan 8.180 nan 0.000 0.515 146 W N 0.277 121.647 121.300 0.118 0.000 2.584 146 W HA 0.081 4.743 4.660 0.004 0.000 0.264 146 W C 2.607 179.101 176.519 -0.042 0.000 1.264 146 W CA 0.967 58.325 57.345 0.023 0.000 1.306 146 W CB -0.820 28.712 29.460 0.120 0.000 1.110 146 W HN -0.127 nan 8.180 nan 0.000 0.606 147 A N 0.541 123.442 122.820 0.135 0.000 2.014 147 A HA 0.009 4.331 4.320 0.003 0.000 0.218 147 A C 1.074 178.652 177.584 -0.010 0.000 1.163 147 A CA 0.490 52.572 52.037 0.075 0.000 0.652 147 A CB -0.804 18.241 19.000 0.075 0.000 0.808 147 A HN 0.126 nan 8.150 nan 0.000 0.449 148 L N 1.436 122.588 121.223 -0.119 0.000 2.483 148 L HA 0.129 4.471 4.340 0.003 0.000 0.276 148 L C 0.388 177.175 176.870 -0.139 0.000 1.213 148 L CA -0.544 54.187 54.840 -0.182 0.000 0.843 148 L CB 0.173 42.006 42.059 -0.378 0.000 1.107 148 L HN 0.512 nan 8.230 nan 0.000 0.487 149 D N 0.695 121.036 120.400 -0.098 0.000 2.398 149 D HA 0.006 4.648 4.640 0.003 0.000 0.247 149 D C 0.604 176.865 176.300 -0.065 0.000 1.227 149 D CA -0.554 53.413 54.000 -0.054 0.000 0.980 149 D CB 0.598 41.382 40.800 -0.027 0.000 1.106 149 D HN 0.482 nan 8.370 nan 0.000 0.493 150 Q N -0.454 119.345 119.800 -0.003 0.000 2.124 150 Q HA -0.228 4.114 4.340 0.003 0.000 0.202 150 Q C 1.827 177.855 176.000 0.047 0.000 0.977 150 Q CA 2.035 57.871 55.803 0.054 0.000 0.850 150 Q CB -0.190 28.590 28.738 0.070 0.000 0.901 150 Q HN 0.701 nan 8.270 nan 0.000 0.429 151 E N -0.948 119.260 120.200 0.014 0.000 2.051 151 E HA -0.201 4.151 4.350 0.003 0.000 0.192 151 E C 1.778 178.363 176.600 -0.025 0.000 0.991 151 E CA 1.009 57.417 56.400 0.014 0.000 0.799 151 E CB -0.248 29.458 29.700 0.010 0.000 0.748 151 E HN 0.486 nan 8.360 nan 0.000 0.449 152 A N 1.241 124.017 122.820 -0.073 0.000 1.877 152 A HA -0.188 4.134 4.320 0.003 0.000 0.216 152 A C 2.177 179.635 177.584 -0.211 0.000 1.186 152 A CA 1.531 53.495 52.037 -0.122 0.000 0.620 152 A CB -0.461 18.451 19.000 -0.147 0.000 0.822 152 A HN 0.165 nan 8.150 nan 0.000 0.443 153 R N -1.097 119.212 120.500 -0.319 0.000 2.075 153 R HA -0.074 4.268 4.340 0.003 0.000 0.232 153 R C 2.306 178.350 176.300 -0.426 0.000 1.126 153 R CA 1.724 57.496 56.100 -0.546 0.000 0.963 153 R CB -0.716 29.182 30.300 -0.670 0.000 0.858 153 R HN 0.545 nan 8.270 nan 0.000 0.435 154 T N 0.934 115.372 114.554 -0.192 0.000 2.699 154 T HA -0.197 4.154 4.350 0.003 0.000 0.268 154 T C 1.889 176.622 174.700 0.056 0.000 1.036 154 T CA 1.555 63.650 62.100 -0.007 0.000 1.147 154 T CB -0.221 68.766 68.868 0.198 0.000 0.862 154 T HN 0.385 nan 8.240 nan 0.000 0.446 155 A N 1.043 123.867 122.820 0.006 0.000 1.898 155 A HA 0.092 4.414 4.320 0.003 0.000 0.216 155 A C 2.316 179.901 177.584 0.001 0.000 1.181 155 A CA 1.005 53.052 52.037 0.017 0.000 0.620 155 A CB -0.783 18.219 19.000 0.003 0.000 0.819 155 A HN 0.462 nan 8.150 nan 0.000 0.442 156 L N -1.103 120.109 121.223 -0.018 0.000 2.083 156 L HA -0.205 4.137 4.340 0.003 0.000 0.209 156 L C 2.691 179.608 176.870 0.080 0.000 1.083 156 L CA 1.026 55.898 54.840 0.053 0.000 0.752 156 L CB -0.422 41.706 42.059 0.116 0.000 0.899 156 L HN 0.314 nan 8.230 nan 0.000 0.433 157 M N -0.878 118.738 119.600 0.027 0.000 2.254 157 M HA -0.185 4.297 4.480 0.003 0.000 0.265 157 M C 2.188 178.502 176.300 0.023 0.000 1.066 157 M CA 1.380 56.716 55.300 0.061 0.000 1.123 157 M CB -1.010 31.564 32.600 -0.044 0.000 1.388 157 M HN 0.293 nan 8.290 nan 0.000 0.425 158 Q N 0.200 119.942 119.800 -0.097 0.000 2.181 158 Q HA -0.224 4.118 4.340 0.003 0.000 0.205 158 Q C 1.947 177.795 176.000 -0.254 0.000 0.980 158 Q CA 1.759 57.281 55.803 -0.468 0.000 0.862 158 Q CB 0.050 28.614 28.738 -0.290 0.000 0.905 158 Q HN 0.602 nan 8.270 nan 0.000 0.429 159 E N -0.963 119.183 120.200 -0.090 0.000 2.046 159 E HA -0.254 4.097 4.350 0.003 0.000 0.190 159 E C 1.822 178.403 176.600 -0.032 0.000 0.982 159 E CA 1.070 57.438 56.400 -0.053 0.000 0.800 159 E CB -0.135 29.562 29.700 -0.005 0.000 0.756 159 E HN 0.505 nan 8.360 nan 0.000 0.449 160 H N 0.046 119.075 119.070 -0.068 0.000 2.252 160 H HA -0.152 4.406 4.556 0.003 0.000 0.292 160 H C 1.992 177.275 175.328 -0.076 0.000 1.082 160 H CA 3.010 59.026 56.048 -0.052 0.000 1.229 160 H CB -0.473 29.298 29.762 0.015 0.000 1.353 160 H HN 0.086 nan 8.280 nan 0.000 0.488 161 T N -0.171 114.374 114.554 -0.014 0.000 2.759 161 T HA -0.240 4.111 4.350 0.003 0.000 0.269 161 T C 1.965 176.576 174.700 -0.148 0.000 1.042 161 T CA 1.597 63.642 62.100 -0.092 0.000 1.140 161 T CB -0.357 68.410 68.868 -0.169 0.000 0.864 161 T HN 0.383 nan 8.240 nan 0.000 0.455 162 Q N 1.441 121.140 119.800 -0.169 0.000 2.050 162 Q HA 0.019 4.361 4.340 0.003 0.000 0.202 162 Q C 2.372 178.302 176.000 -0.115 0.000 0.980 162 Q CA 1.832 57.554 55.803 -0.134 0.000 0.840 162 Q CB -0.723 27.938 28.738 -0.127 0.000 0.898 162 Q HN 0.487 nan 8.270 nan 0.000 0.424 163 A N 0.162 122.898 122.820 -0.140 0.000 1.940 163 A HA -0.100 4.222 4.320 0.003 0.000 0.219 163 A C 2.202 179.730 177.584 -0.093 0.000 1.176 163 A CA 1.930 53.883 52.037 -0.140 0.000 0.631 163 A CB -1.014 17.858 19.000 -0.214 0.000 0.814 163 A HN 0.551 nan 8.150 nan 0.000 0.446 164 A N -0.902 121.837 122.820 -0.135 0.000 2.132 164 A HA 0.298 4.620 4.320 0.003 0.000 0.213 164 A C 1.977 179.599 177.584 0.063 0.000 1.154 164 A CA 0.569 52.581 52.037 -0.041 0.000 0.753 164 A CB -0.377 18.524 19.000 -0.166 0.000 0.826 164 A HN 0.437 nan 8.150 nan 0.000 0.469 165 L N -0.106 121.111 121.223 -0.010 0.000 2.043 165 L HA -0.140 4.201 4.340 0.003 0.000 0.212 165 L C -0.550 176.290 176.870 -0.051 0.000 1.075 165 L CA 1.573 56.403 54.840 -0.017 0.000 0.752 165 L CB -1.465 40.569 42.059 -0.041 0.000 0.891 165 L HN 0.251 nan 8.230 nan 0.000 0.432 166 P HA -0.169 nan 4.420 nan 0.000 0.225 166 P C 0.638 177.677 177.300 -0.435 0.000 1.148 166 P CA 1.393 64.295 63.100 -0.329 0.000 0.779 166 P CB -0.073 31.318 31.700 -0.516 0.000 0.780 167 Y N -1.933 118.340 120.300 -0.046 0.000 2.457 167 Y HA 0.195 4.747 4.550 0.003 0.000 0.263 167 Y C 2.043 177.954 175.900 0.017 0.000 1.164 167 Y CA -0.162 57.923 58.100 -0.024 0.000 1.274 167 Y CB -0.729 37.696 38.460 -0.059 0.000 1.097 167 Y HN -0.161 nan 8.280 nan 0.000 0.523 168 L N 0.030 121.318 121.223 0.108 0.000 2.042 168 L HA -0.288 4.054 4.340 0.003 0.000 0.210 168 L C 2.265 179.191 176.870 0.093 0.000 1.076 168 L CA 1.690 56.592 54.840 0.104 0.000 0.749 168 L CB -0.280 41.820 42.059 0.069 0.000 0.893 168 L HN 0.176 nan 8.230 nan 0.000 0.432 169 K N -0.812 119.622 120.400 0.058 0.000 2.097 169 K HA -0.135 4.187 4.320 0.003 0.000 0.206 169 K C 1.700 178.346 176.600 0.077 0.000 1.049 169 K CA 1.855 58.172 56.287 0.051 0.000 0.933 169 K CB -0.000 32.510 32.500 0.017 0.000 0.717 169 K HN 0.449 nan 8.250 nan 0.000 0.442 170 T N -3.364 111.253 114.554 0.105 0.000 3.040 170 T HA 0.248 4.599 4.350 0.003 0.000 0.266 170 T C 0.059 174.858 174.700 0.165 0.000 1.005 170 T CA -0.550 61.626 62.100 0.127 0.000 0.906 170 T CB 0.608 69.553 68.868 0.129 0.000 1.082 170 T HN -0.216 nan 8.240 nan 0.000 0.531 171 V N 1.460 121.486 119.914 0.187 0.000 2.623 171 V HA 0.501 4.623 4.120 0.003 0.000 0.304 171 V C -0.685 175.543 176.094 0.222 0.000 1.054 171 V CA -1.341 61.092 62.300 0.222 0.000 0.882 171 V CB 2.276 34.261 31.823 0.271 0.000 1.002 171 V HN 0.352 nan 8.190 nan 0.000 0.424 172 K N 3.447 123.971 120.400 0.207 0.000 2.156 172 K HA 0.848 5.170 4.320 0.003 0.000 0.271 172 K C -0.457 176.275 176.600 0.219 0.000 0.995 172 K CA -0.236 56.160 56.287 0.183 0.000 0.890 172 K CB 1.618 34.203 32.500 0.142 0.000 1.073 172 K HN 0.894 nan 8.250 nan 0.000 0.454 173 A N 3.862 126.791 122.820 0.181 0.000 2.386 173 A HA 0.564 4.886 4.320 0.003 0.000 0.311 173 A C -1.420 176.163 177.584 -0.001 0.000 1.068 173 A CA -0.789 51.296 52.037 0.079 0.000 0.743 173 A CB 1.385 20.538 19.000 0.256 0.000 1.258 173 A HN 0.754 nan 8.150 nan 0.000 0.429 174 K N 1.190 121.520 120.400 -0.116 0.000 2.498 174 K HA 0.669 4.991 4.320 0.003 0.000 0.254 174 K C -2.136 174.367 176.600 -0.161 0.000 0.933 174 K CA -0.578 55.676 56.287 -0.056 0.000 0.806 174 K CB 1.944 34.517 32.500 0.121 0.000 1.301 174 K HN 0.629 nan 8.250 nan 0.000 0.432 175 L N 4.003 125.079 121.223 -0.245 0.000 2.362 175 L HA 0.546 4.888 4.340 0.003 0.000 0.275 175 L C -1.966 174.709 176.870 -0.325 0.000 0.998 175 L CA -0.268 54.451 54.840 -0.201 0.000 0.820 175 L CB 1.197 43.158 42.059 -0.163 0.000 1.270 175 L HN 0.609 nan 8.230 nan 0.000 0.415 176 Y N 3.243 123.578 120.300 0.058 0.000 2.376 176 Y HA 0.471 5.022 4.550 0.003 0.000 0.340 176 Y C -0.150 175.819 175.900 0.115 0.000 0.965 176 Y CA -0.650 57.532 58.100 0.138 0.000 1.078 176 Y CB 1.492 40.073 38.460 0.202 0.000 1.193 176 Y HN 0.461 nan 8.280 nan 0.000 0.452 177 H N 1.647 120.908 119.070 0.318 0.000 2.782 177 H HA 0.116 4.673 4.556 0.003 0.000 0.285 177 H C 0.290 175.700 175.328 0.136 0.000 1.093 177 H CA 0.153 56.343 56.048 0.237 0.000 1.410 177 H CB 1.819 31.683 29.762 0.169 0.000 1.439 177 H HN 0.721 nan 8.280 nan 0.000 0.469 178 S N 2.551 118.313 115.700 0.104 0.000 2.549 178 S HA 0.005 4.476 4.470 0.003 0.000 0.225 178 S C 0.478 175.092 174.600 0.024 0.000 1.039 178 S CA -0.294 57.960 58.200 0.090 0.000 0.942 178 S CB 0.373 63.614 63.200 0.069 0.000 0.881 178 S HN 0.564 nan 8.310 nan 0.000 0.503 179 T N 2.101 116.615 114.554 -0.067 0.000 2.891 179 T HA 0.380 4.732 4.350 0.003 0.000 0.296 179 T C 1.353 176.038 174.700 -0.025 0.000 1.025 179 T CA 1.261 63.315 62.100 -0.077 0.000 1.149 179 T CB 0.215 68.989 68.868 -0.156 0.000 1.007 179 T HN 0.838 nan 8.240 nan 0.000 0.528 180 G N 2.388 111.178 108.800 -0.017 0.000 2.268 180 G HA2 -0.253 3.709 3.960 0.003 0.000 0.240 180 G HA3 -0.253 3.709 3.960 0.003 0.000 0.240 180 G C 0.809 175.727 174.900 0.029 0.000 1.010 180 G CA 0.274 45.374 45.100 -0.001 0.000 0.618 180 G HN 0.655 nan 8.290 nan 0.000 0.516 181 L N 0.912 122.173 121.223 0.063 0.000 2.529 181 L HA 0.399 4.741 4.340 0.003 0.000 0.223 181 L C 1.010 177.960 176.870 0.133 0.000 1.113 181 L CA 0.970 55.871 54.840 0.102 0.000 0.861 181 L CB -0.125 42.035 42.059 0.168 0.000 1.012 181 L HN 0.658 nan 8.230 nan 0.000 0.461 182 D N -4.519 115.931 120.400 0.084 0.000 3.010 182 D HA 0.024 4.666 4.640 0.003 0.000 0.353 182 D C -0.493 175.823 176.300 0.027 0.000 1.415 182 D CA -0.638 53.399 54.000 0.061 0.000 0.864 182 D CB 0.084 40.920 40.800 0.059 0.000 1.445 182 D HN -0.335 nan 8.370 nan 0.000 0.516 183 D N -0.768 119.640 120.400 0.014 0.000 2.324 183 D HA 0.206 4.848 4.640 0.003 0.000 0.235 183 D C 0.275 176.580 176.300 0.009 0.000 1.095 183 D CA 0.501 54.507 54.000 0.009 0.000 0.871 183 D CB 0.129 40.932 40.800 0.005 0.000 0.906 183 D HN 0.414 nan 8.370 nan 0.000 0.522 184 V N -3.662 116.253 119.914 0.002 0.000 3.160 184 V HA 0.430 4.552 4.120 0.003 0.000 0.310 184 V C 0.355 176.422 176.094 -0.045 0.000 1.181 184 V CA -0.786 61.511 62.300 -0.004 0.000 1.047 184 V CB 2.624 34.444 31.823 -0.003 0.000 1.068 184 V HN -0.338 nan 8.190 nan 0.000 0.441 185 D N 0.249 120.593 120.400 -0.093 0.000 2.262 185 D HA 0.237 4.879 4.640 0.003 0.000 0.212 185 D C -0.197 175.706 176.300 -0.663 0.000 0.964 185 D CA 1.685 55.463 54.000 -0.370 0.000 0.875 185 D CB 0.340 40.906 40.800 -0.390 0.000 0.996 185 D HN 0.514 nan 8.370 nan 0.000 0.497 186 F N -0.146 119.832 119.950 0.046 0.000 2.599 186 F HA 0.471 4.998 4.527 0.002 0.000 0.311 186 F C -0.335 175.449 175.800 -0.028 0.000 1.076 186 F CA -1.030 56.969 58.000 -0.000 0.000 0.937 186 F CB 1.714 40.684 39.000 -0.051 0.000 1.282 186 F HN -0.381 nan 8.300 nan 0.000 0.460 187 I N 1.536 122.225 120.570 0.199 0.000 2.362 187 I HA 0.435 4.606 4.170 0.003 0.000 0.289 187 I C -0.313 175.850 176.117 0.077 0.000 0.994 187 I CA -0.558 60.754 61.300 0.020 0.000 1.158 187 I CB 1.945 39.855 38.000 -0.151 0.000 1.315 187 I HN 0.650 nan 8.210 nan 0.000 0.451 188 T N 2.581 117.110 114.554 -0.041 0.000 2.829 188 T HA 0.579 4.931 4.350 0.003 0.000 0.282 188 T C -0.928 173.622 174.700 -0.250 0.000 0.990 188 T CA -0.700 61.326 62.100 -0.123 0.000 1.028 188 T CB 1.478 70.370 68.868 0.041 0.000 0.951 188 T HN 0.460 nan 8.240 nan 0.000 0.460 189 Y N 2.508 122.437 120.300 -0.618 0.000 2.442 189 Y HA 0.672 5.223 4.550 0.003 0.000 0.344 189 Y C -2.257 173.227 175.900 -0.694 0.000 0.976 189 Y CA -1.985 55.859 58.100 -0.426 0.000 1.040 189 Y CB 1.553 40.059 38.460 0.077 0.000 1.228 189 Y HN 0.747 nan 8.280 nan 0.000 0.451 190 F N 2.947 122.509 119.950 -0.646 0.000 2.588 190 F HA 0.550 5.079 4.527 0.003 0.000 0.310 190 F C -0.723 174.714 175.800 -0.605 0.000 1.082 190 F CA -0.925 56.795 58.000 -0.465 0.000 0.929 190 F CB 2.332 41.196 39.000 -0.225 0.000 1.254 190 F HN 0.398 nan 8.300 nan 0.000 0.455 191 E N 0.498 120.623 120.200 -0.126 0.000 2.238 191 E HA 0.669 5.021 4.350 0.003 0.000 0.267 191 E C -1.097 175.548 176.600 0.075 0.000 0.887 191 E CA -0.925 55.454 56.400 -0.035 0.000 0.769 191 E CB 2.710 32.434 29.700 0.040 0.000 1.187 191 E HN 0.548 nan 8.360 nan 0.000 0.416 192 T N 0.905 115.522 114.554 0.105 0.000 2.942 192 T HA 0.104 4.456 4.350 0.003 0.000 0.327 192 T C -0.305 174.526 174.700 0.218 0.000 1.360 192 T CA -0.553 61.637 62.100 0.150 0.000 1.055 192 T CB 1.258 70.213 68.868 0.146 0.000 1.261 192 T HN 0.374 nan 8.240 nan 0.000 0.485 193 E N 2.137 122.451 120.200 0.190 0.000 2.371 193 E HA 0.124 4.476 4.350 0.003 0.000 0.194 193 E C 0.417 177.177 176.600 0.267 0.000 1.012 193 E CA 0.457 56.987 56.400 0.218 0.000 0.860 193 E CB 0.318 30.096 29.700 0.130 0.000 0.811 193 E HN 0.393 nan 8.360 nan 0.000 0.502 194 R N 0.806 121.419 120.500 0.188 0.000 2.371 194 R HA 0.337 4.679 4.340 0.003 0.000 0.312 194 R C 1.134 177.475 176.300 0.069 0.000 0.980 194 R CA -0.168 56.006 56.100 0.123 0.000 0.867 194 R CB 1.019 31.383 30.300 0.107 0.000 1.163 194 R HN -0.037 nan 8.270 nan 0.000 0.492 195 L N 1.663 122.846 121.223 -0.067 0.000 2.191 195 L HA -0.187 4.155 4.340 0.003 0.000 0.212 195 L C 2.153 179.042 176.870 0.031 0.000 1.103 195 L CA 1.200 55.974 54.840 -0.109 0.000 0.769 195 L CB -0.095 41.746 42.059 -0.363 0.000 0.908 195 L HN 0.619 nan 8.230 nan 0.000 0.438 196 E N 0.739 120.953 120.200 0.024 0.000 2.085 196 E HA -0.249 4.103 4.350 0.003 0.000 0.194 196 E C 1.668 178.336 176.600 0.113 0.000 0.994 196 E CA 1.734 58.175 56.400 0.069 0.000 0.801 196 E CB -0.037 29.692 29.700 0.048 0.000 0.743 196 E HN 0.348 nan 8.360 nan 0.000 0.453 197 D N -0.396 120.074 120.400 0.117 0.000 2.104 197 D HA -0.179 4.463 4.640 0.003 0.000 0.194 197 D C 1.715 178.014 176.300 -0.002 0.000 0.994 197 D CA 1.148 55.236 54.000 0.145 0.000 0.830 197 D CB -0.570 40.355 40.800 0.208 0.000 0.959 197 D HN 0.279 nan 8.370 nan 0.000 0.452 198 F N 0.871 120.763 119.950 -0.097 0.000 2.171 198 F HA -0.213 4.316 4.527 0.004 0.000 0.300 198 F C 2.371 178.027 175.800 -0.240 0.000 1.090 198 F CA 1.652 59.525 58.000 -0.211 0.000 1.293 198 F CB -0.276 38.620 39.000 -0.174 0.000 1.013 198 F HN 0.049 nan 8.300 nan 0.000 0.486 199 H N 0.039 118.994 119.070 -0.192 0.000 2.326 199 H HA -0.114 4.444 4.556 0.003 0.000 0.301 199 H C 2.046 177.171 175.328 -0.338 0.000 1.081 199 H CA 2.278 58.185 56.048 -0.235 0.000 1.334 199 H CB -0.558 29.148 29.762 -0.094 0.000 1.385 199 H HN 0.125 nan 8.280 nan 0.000 0.504 200 N N 0.370 118.813 118.700 -0.428 0.000 2.166 200 N HA -0.134 4.608 4.740 0.003 0.000 0.186 200 N C 2.042 177.083 175.510 -0.782 0.000 1.019 200 N CA 1.115 53.886 53.050 -0.466 0.000 0.856 200 N CB -0.525 37.914 38.487 -0.080 0.000 0.993 200 N HN 0.370 nan 8.380 nan 0.000 0.426 201 L N 0.890 121.392 121.223 -1.202 0.000 2.012 201 L HA -0.105 4.237 4.340 0.003 0.000 0.210 201 L C 1.936 178.242 176.870 -0.941 0.000 1.073 201 L CA 1.437 55.401 54.840 -1.459 0.000 0.748 201 L CB -0.593 40.715 42.059 -1.252 0.000 0.891 201 L HN -0.077 nan 8.230 nan 0.000 0.431 202 V N -0.322 119.056 119.914 -0.892 0.000 2.453 202 V HA -0.199 3.922 4.120 0.003 0.000 0.247 202 V C 2.751 178.489 176.094 -0.593 0.000 1.048 202 V CA 1.651 63.542 62.300 -0.682 0.000 1.049 202 V CB -0.766 30.734 31.823 -0.538 0.000 0.672 202 V HN 0.489 nan 8.190 nan 0.000 0.457 203 R N 1.535 121.682 120.500 -0.589 0.000 2.073 203 R HA -0.102 4.240 4.340 0.003 0.000 0.234 203 R C 2.201 178.252 176.300 -0.416 0.000 1.134 203 R CA 2.046 57.865 56.100 -0.468 0.000 0.952 203 R CB -1.128 28.882 30.300 -0.483 0.000 0.850 203 R HN 0.403 nan 8.270 nan 0.000 0.433 204 A N 0.524 123.092 122.820 -0.420 0.000 1.917 204 A HA -0.144 4.177 4.320 0.003 0.000 0.219 204 A C 2.327 179.656 177.584 -0.425 0.000 1.182 204 A CA 1.751 53.593 52.037 -0.324 0.000 0.633 204 A CB -0.720 18.151 19.000 -0.216 0.000 0.819 204 A HN 0.389 nan 8.150 nan 0.000 0.448 205 L N -1.109 119.726 121.223 -0.646 0.000 2.217 205 L HA -0.181 4.161 4.340 0.003 0.000 0.211 205 L C 2.689 178.900 176.870 -1.097 0.000 1.107 205 L CA 1.026 55.294 54.840 -0.954 0.000 0.783 205 L CB -0.400 40.831 42.059 -1.380 0.000 0.919 205 L HN 0.495 nan 8.230 nan 0.000 0.442 206 Q N -0.198 119.127 119.800 -0.792 0.000 2.364 206 Q HA -0.227 4.115 4.340 0.003 0.000 0.207 206 Q C 2.139 178.014 176.000 -0.207 0.000 0.970 206 Q CA 1.192 56.770 55.803 -0.375 0.000 0.888 206 Q CB 0.047 28.646 28.738 -0.231 0.000 0.951 206 Q HN 0.642 nan 8.270 nan 0.000 0.469 207 Q N 0.266 119.925 119.800 -0.235 0.000 2.269 207 Q HA 0.001 4.343 4.340 0.003 0.000 0.201 207 Q C 0.969 176.912 176.000 -0.095 0.000 0.946 207 Q CA 0.546 56.265 55.803 -0.140 0.000 0.877 207 Q CB -0.287 28.372 28.738 -0.131 0.000 0.963 207 Q HN 0.220 nan 8.270 nan 0.000 0.472 208 V N -0.076 119.770 119.914 -0.114 0.000 2.811 208 V HA 0.101 4.222 4.120 0.003 0.000 0.302 208 V C 1.049 177.181 176.094 0.064 0.000 1.063 208 V CA -0.492 61.794 62.300 -0.024 0.000 1.088 208 V CB 1.291 33.105 31.823 -0.014 0.000 0.982 208 V HN 0.129 nan 8.190 nan 0.000 0.485 209 K N 1.430 121.881 120.400 0.085 0.000 2.032 209 K HA -0.170 4.152 4.320 0.003 0.000 0.209 209 K C 2.130 178.865 176.600 0.226 0.000 1.048 209 K CA 1.857 58.219 56.287 0.125 0.000 0.927 209 K CB -0.246 32.328 32.500 0.125 0.000 0.712 209 K HN 0.947 nan 8.250 nan 0.000 0.441 210 E N 0.781 121.146 120.200 0.276 0.000 2.187 210 E HA -0.237 4.115 4.350 0.003 0.000 0.199 210 E C 1.637 178.366 176.600 0.214 0.000 1.004 210 E CA 1.292 57.885 56.400 0.322 0.000 0.813 210 E CB -0.145 29.685 29.700 0.216 0.000 0.736 210 E HN 0.245 nan 8.360 nan 0.000 0.468 211 F N 1.844 121.797 119.950 0.005 0.000 2.546 211 F HA -0.042 4.486 4.527 0.002 0.000 0.298 211 F C 2.369 178.103 175.800 -0.111 0.000 1.120 211 F CA 1.212 59.170 58.000 -0.070 0.000 1.456 211 F CB 0.010 38.951 39.000 -0.099 0.000 1.088 211 F HN 0.105 nan 8.300 nan 0.000 0.572 212 R N -1.021 119.485 120.500 0.010 0.000 2.317 212 R HA 0.009 4.351 4.340 0.003 0.000 0.208 212 R C 0.626 176.799 176.300 -0.212 0.000 0.914 212 R CA 0.595 56.622 56.100 -0.121 0.000 1.060 212 R CB -0.959 29.268 30.300 -0.122 0.000 1.015 212 R HN 0.334 nan 8.270 nan 0.000 0.498 213 H N 1.005 120.019 119.070 -0.093 0.000 2.533 213 H HA 0.189 4.748 4.556 0.005 0.000 0.271 213 H C -0.366 174.842 175.328 -0.199 0.000 1.000 213 H CA -0.055 55.930 56.048 -0.105 0.000 1.149 213 H CB 0.307 30.043 29.762 -0.043 0.000 1.375 213 H HN 0.159 nan 8.280 nan 0.000 0.582 214 N N 1.696 120.310 118.700 -0.143 0.000 2.719 214 N HA 0.006 4.748 4.740 0.003 0.000 0.243 214 N C 1.508 176.988 175.510 -0.049 0.000 1.104 214 N CA -0.047 52.929 53.050 -0.124 0.000 0.981 214 N CB 0.766 39.147 38.487 -0.176 0.000 1.290 214 N HN 0.258 nan 8.380 nan 0.000 0.513 215 R N 1.271 121.763 120.500 -0.014 0.000 2.139 215 R HA -0.043 4.299 4.340 0.003 0.000 0.243 215 R C 0.154 176.470 176.300 0.027 0.000 1.145 215 R CA 1.197 57.302 56.100 0.009 0.000 0.976 215 R CB 0.324 30.645 30.300 0.034 0.000 0.866 215 R HN 0.412 nan 8.270 nan 0.000 0.449 216 R N -0.768 119.765 120.500 0.055 0.000 2.621 216 R HA 0.235 4.576 4.340 0.003 0.000 0.284 216 R C -2.046 174.357 176.300 0.171 0.000 0.998 216 R CA -0.511 55.644 56.100 0.092 0.000 0.895 216 R CB 1.262 31.594 30.300 0.054 0.000 1.195 216 R HN -0.007 nan 8.270 nan 0.000 0.450 217 F N 4.240 124.219 119.950 0.048 0.000 2.831 217 F HA 0.436 4.965 4.527 0.004 0.000 0.346 217 F C 0.186 176.038 175.800 0.086 0.000 1.224 217 F CA 0.873 58.880 58.000 0.013 0.000 1.048 217 F CB 1.464 40.419 39.000 -0.075 0.000 1.339 217 F HN 0.877 nan 8.300 nan 0.000 0.514 218 G N 4.181 112.880 108.800 -0.169 0.000 2.498 218 G HA2 -0.193 3.769 3.960 0.003 0.000 0.245 218 G HA3 -0.193 3.769 3.960 0.003 0.000 0.245 218 G C -0.342 174.578 174.900 0.034 0.000 1.204 218 G CA -0.011 45.013 45.100 -0.125 0.000 0.933 218 G HN 1.381 nan 8.290 nan 0.000 0.574 219 H N -0.151 118.916 119.070 -0.006 0.000 2.680 219 H HA -0.118 4.441 4.556 0.004 0.000 0.328 219 H C -1.984 173.331 175.328 -0.022 0.000 1.139 219 H CA 1.288 57.337 56.048 0.001 0.000 1.124 219 H CB -1.912 27.858 29.762 0.013 0.000 1.584 219 H HN 0.704 nan 8.280 nan 0.000 0.410 220 P HA 0.278 nan 4.420 nan 0.000 0.285 220 P C -0.130 177.113 177.300 -0.094 0.000 1.280 220 P CA -0.531 62.540 63.100 -0.048 0.000 0.862 220 P CB 1.269 32.953 31.700 -0.027 0.000 1.153 221 T N 1.461 115.950 114.554 -0.109 0.000 2.733 221 T HA 0.415 4.767 4.350 0.003 0.000 0.294 221 T C 0.195 174.858 174.700 -0.061 0.000 0.956 221 T CA -0.358 61.690 62.100 -0.087 0.000 0.987 221 T CB -0.109 68.726 68.868 -0.056 0.000 0.920 221 T HN 0.171 nan 8.240 nan 0.000 0.470 222 L N 4.328 125.512 121.223 -0.066 0.000 2.264 222 L HA 0.546 4.888 4.340 0.003 0.000 0.289 222 L C -0.436 176.408 176.870 -0.044 0.000 1.044 222 L CA -0.942 53.870 54.840 -0.048 0.000 0.807 222 L CB 0.965 42.991 42.059 -0.056 0.000 1.192 222 L HN 0.383 nan 8.230 nan 0.000 0.425 223 L N 3.303 124.515 121.223 -0.018 0.000 2.341 223 L HA 0.958 5.300 4.340 0.003 0.000 0.278 223 L C -0.071 176.838 176.870 0.064 0.000 1.005 223 L CA 0.228 55.067 54.840 -0.003 0.000 0.818 223 L CB 1.706 43.755 42.059 -0.016 0.000 1.259 223 L HN 0.569 nan 8.230 nan 0.000 0.418 224 G N 1.448 110.318 108.800 0.117 0.000 2.663 224 G HA2 0.604 4.566 3.960 0.003 0.000 0.299 224 G HA3 0.604 4.566 3.960 0.003 0.000 0.299 224 G C -1.477 173.563 174.900 0.235 0.000 1.372 224 G CA -0.095 45.116 45.100 0.184 0.000 0.781 224 G HN 0.672 nan 8.290 nan 0.000 0.491 225 T N -1.730 112.941 114.554 0.196 0.000 2.807 225 T HA 0.621 4.973 4.350 0.003 0.000 0.279 225 T C -0.063 174.736 174.700 0.166 0.000 0.993 225 T CA -0.504 61.650 62.100 0.090 0.000 0.970 225 T CB 1.720 70.566 68.868 -0.037 0.000 0.950 225 T HN 0.645 nan 8.240 nan 0.000 0.441 226 M N 3.876 123.574 119.600 0.164 0.000 2.180 226 M HA 0.505 4.987 4.480 0.003 0.000 0.358 226 M C -0.266 176.020 176.300 -0.023 0.000 1.233 226 M CA 0.160 55.516 55.300 0.094 0.000 1.114 226 M CB 0.375 33.097 32.600 0.203 0.000 1.594 226 M HN 1.049 nan 8.290 nan 0.000 0.467 227 S N 4.952 120.600 115.700 -0.087 0.000 2.615 227 S HA 0.759 5.231 4.470 0.003 0.000 0.269 227 S C -3.143 171.422 174.600 -0.058 0.000 1.161 227 S CA -1.190 56.981 58.200 -0.047 0.000 0.817 227 S CB 1.411 64.606 63.200 -0.009 0.000 1.131 227 S HN 0.502 nan 8.310 nan 0.000 0.467 228 P HA 0.214 nan 4.420 nan 0.000 0.269 228 P C 0.876 178.187 177.300 0.018 0.000 1.209 228 P CA -0.581 62.510 63.100 -0.015 0.000 0.776 228 P CB 0.365 32.065 31.700 -0.000 0.000 0.876 229 L N 2.690 123.929 121.223 0.027 0.000 2.042 229 L HA -0.187 4.155 4.340 0.003 0.000 0.210 229 L C 1.397 178.329 176.870 0.104 0.000 1.076 229 L CA 2.060 56.951 54.840 0.086 0.000 0.749 229 L CB -1.295 40.809 42.059 0.076 0.000 0.893 229 L HN 0.278 nan 8.230 nan 0.000 0.432 230 D N -0.121 120.325 120.400 0.076 0.000 2.126 230 D HA -0.236 4.406 4.640 0.003 0.000 0.190 230 D C 2.065 178.419 176.300 0.089 0.000 1.001 230 D CA 1.844 55.892 54.000 0.081 0.000 0.841 230 D CB -0.120 40.714 40.800 0.056 0.000 0.949 230 D HN 0.549 nan 8.370 nan 0.000 0.446 231 E N -0.018 120.224 120.200 0.070 0.000 2.077 231 E HA -0.117 4.235 4.350 0.003 0.000 0.193 231 E C 2.492 179.143 176.600 0.084 0.000 0.989 231 E CA 0.540 56.977 56.400 0.062 0.000 0.800 231 E CB -0.086 29.637 29.700 0.039 0.000 0.746 231 E HN 0.368 nan 8.360 nan 0.000 0.452 232 I N 1.259 121.900 120.570 0.118 0.000 2.163 232 I HA -0.267 3.905 4.170 0.003 0.000 0.240 232 I C 2.525 178.820 176.117 0.296 0.000 1.081 232 I CA 1.039 62.450 61.300 0.184 0.000 1.353 232 I CB -0.276 37.860 38.000 0.226 0.000 1.054 232 I HN 0.048 nan 8.210 nan 0.000 0.407 233 L N 0.312 121.704 121.223 0.282 0.000 2.046 233 L HA -0.216 4.126 4.340 0.003 0.000 0.208 233 L C 2.681 179.725 176.870 0.291 0.000 1.077 233 L CA 1.369 56.402 54.840 0.321 0.000 0.747 233 L CB -0.753 41.428 42.059 0.203 0.000 0.896 233 L HN 0.360 nan 8.230 nan 0.000 0.432 234 E N 1.105 121.418 120.200 0.188 0.000 2.097 234 E HA -0.286 4.066 4.350 0.003 0.000 0.196 234 E C 2.080 178.759 176.600 0.131 0.000 1.000 234 E CA 1.566 58.052 56.400 0.144 0.000 0.804 234 E CB 0.059 29.816 29.700 0.096 0.000 0.740 234 E HN 0.438 nan 8.360 nan 0.000 0.454 235 K N -0.576 119.868 120.400 0.073 0.000 2.103 235 K HA -0.153 4.169 4.320 0.003 0.000 0.207 235 K C 1.908 178.504 176.600 -0.007 0.000 1.048 235 K CA 1.495 57.759 56.287 -0.039 0.000 0.930 235 K CB -0.223 32.153 32.500 -0.207 0.000 0.716 235 K HN 0.162 nan 8.250 nan 0.000 0.444 236 F N 0.023 120.106 119.950 0.223 0.000 2.661 236 F HA 0.024 4.552 4.527 0.003 0.000 0.298 236 F C 1.744 177.678 175.800 0.225 0.000 1.137 236 F CA 0.347 58.493 58.000 0.243 0.000 1.454 236 F CB 0.075 39.088 39.000 0.022 0.000 1.103 236 F HN -0.056 nan 8.300 nan 0.000 0.577 237 A N -0.626 122.398 122.820 0.341 0.000 2.462 237 A HA 0.216 4.538 4.320 0.003 0.000 0.261 237 A C 0.814 178.485 177.584 0.145 0.000 1.323 237 A CA -0.273 51.884 52.037 0.201 0.000 0.913 237 A CB -0.443 18.664 19.000 0.179 0.000 1.028 237 A HN 0.266 nan 8.150 nan 0.000 0.511 238 Q N 0.000 119.943 119.800 0.239 0.000 2.315 238 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 238 Q CA 0.000 55.919 55.803 0.193 0.000 1.022 238 Q CB 0.000 28.842 28.738 0.173 0.000 1.108 238 Q HN 0.000 nan 8.270 nan 0.000 0.481