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 1ifx_1_A DATA FIRST_RESID 1 DATA SEQUENCE SMQEKIMREL HVKPSIDPKQ EIEDRVNFLK QYVKKTGAKG FVLGISGGQD DATA SEQUENCE STLAGRLAQL AVESIREEGG DAQFIAVRLP HGXXXXXDDA QLALKFIKPD DATA SEQUENCE KSWKFDIKST VSAFSDQYQQ ETGDQLTDFN KGNVKARTRM IAQYAIGGQE DATA SEQUENCE GLLVLGTDHA AEAVTGFFTK YGDGGADLLP LTGLTKRQGR TLLKELGAPE DATA SEQUENCE RLYLXXXXXX XXXXXXXXXX XXXXXISYDE IDDYLEGKEV SAKVSEALEK DATA SEQUENCE RYSMTEHKRQ VPASMFDDWW K 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.573 174.600 -0.044 0.000 1.055 1 S CA 0.000 58.176 58.200 -0.039 0.000 1.107 1 S CB 0.000 63.162 63.200 -0.063 0.000 0.593 2 M N 2.793 122.376 119.600 -0.028 0.000 2.349 2 M HA -0.019 4.461 4.480 -0.001 0.000 0.266 2 M C 2.006 178.269 176.300 -0.062 0.000 1.076 2 M CA 1.381 56.669 55.300 -0.020 0.000 1.126 2 M CB -1.160 31.456 32.600 0.027 0.000 1.392 2 M HN 0.930 nan 8.290 nan 0.000 0.440 3 Q N 0.608 120.330 119.800 -0.130 0.000 2.020 3 Q HA -0.235 4.104 4.340 -0.001 0.000 0.202 3 Q C 1.920 177.733 176.000 -0.312 0.000 0.982 3 Q CA 2.104 57.653 55.803 -0.424 0.000 0.838 3 Q CB -0.124 28.250 28.738 -0.607 0.000 0.899 3 Q HN 0.576 nan 8.270 nan 0.000 0.423 4 E N 0.394 120.473 120.200 -0.201 0.000 2.051 4 E HA -0.273 4.076 4.350 -0.001 0.000 0.192 4 E C 2.039 178.572 176.600 -0.112 0.000 0.991 4 E CA 1.340 57.655 56.400 -0.142 0.000 0.799 4 E CB -0.143 29.498 29.700 -0.098 0.000 0.748 4 E HN 0.250 nan 8.360 nan 0.000 0.449 5 K N 0.433 120.777 120.400 -0.092 0.000 2.026 5 K HA -0.153 4.167 4.320 -0.001 0.000 0.208 5 K C 2.286 178.830 176.600 -0.094 0.000 1.048 5 K CA 1.604 57.850 56.287 -0.069 0.000 0.929 5 K CB -0.168 32.310 32.500 -0.037 0.000 0.713 5 K HN 0.223 nan 8.250 nan 0.000 0.439 6 I N 0.697 121.172 120.570 -0.158 0.000 2.252 6 I HA -0.281 3.889 4.170 -0.001 0.000 0.245 6 I C 2.655 178.689 176.117 -0.139 0.000 1.102 6 I CA 1.021 62.169 61.300 -0.253 0.000 1.385 6 I CB -0.125 37.612 38.000 -0.438 0.000 1.064 6 I HN 0.297 nan 8.210 nan 0.000 0.414 7 M N 0.030 119.557 119.600 -0.121 0.000 2.108 7 M HA -0.254 4.226 4.480 -0.001 0.000 0.261 7 M C 2.482 178.726 176.300 -0.094 0.000 1.066 7 M CA 1.925 57.170 55.300 -0.092 0.000 1.107 7 M CB -0.177 32.352 32.600 -0.118 0.000 1.356 7 M HN 0.122 nan 8.290 nan 0.000 0.406 8 R N -0.475 119.962 120.500 -0.105 0.000 2.090 8 R HA -0.097 4.242 4.340 -0.001 0.000 0.228 8 R C 1.824 177.985 176.300 -0.232 0.000 1.110 8 R CA 1.259 57.288 56.100 -0.118 0.000 0.973 8 R CB -0.164 30.090 30.300 -0.076 0.000 0.869 8 R HN 0.505 nan 8.270 nan 0.000 0.440 9 E N 0.431 120.520 120.200 -0.185 0.000 2.274 9 E HA -0.093 4.257 4.350 -0.001 0.000 0.194 9 E C 1.446 177.831 176.600 -0.358 0.000 0.996 9 E CA 0.678 56.946 56.400 -0.220 0.000 0.840 9 E CB 0.177 29.864 29.700 -0.021 0.000 0.772 9 E HN 0.302 nan 8.360 nan 0.000 0.491 10 L N -0.390 120.688 121.223 -0.241 0.000 2.607 10 L HA 0.142 4.482 4.340 -0.001 0.000 0.228 10 L C -0.286 176.526 176.870 -0.097 0.000 1.123 10 L CA 0.065 54.828 54.840 -0.129 0.000 0.890 10 L CB -0.345 41.727 42.059 0.022 0.000 1.103 10 L HN 0.247 nan 8.230 nan 0.000 0.468 11 H N -2.229 116.843 119.070 0.003 0.000 2.862 11 H HA -0.120 4.435 4.556 -0.001 0.000 0.290 11 H C -0.033 175.286 175.328 -0.015 0.000 1.211 11 H CA 0.031 56.070 56.048 -0.015 0.000 1.140 11 H CB -2.085 27.657 29.762 -0.034 0.000 1.341 11 H HN 0.074 nan 8.280 nan 0.000 0.392 12 V N 0.559 120.503 119.914 0.050 0.000 2.649 12 V HA 0.185 4.305 4.120 -0.001 0.000 0.292 12 V C 0.869 176.972 176.094 0.016 0.000 1.055 12 V CA -0.270 62.052 62.300 0.036 0.000 1.023 12 V CB 1.732 33.571 31.823 0.026 0.000 0.992 12 V HN 0.218 nan 8.190 nan 0.000 0.480 13 K N 5.307 125.713 120.400 0.010 0.000 2.182 13 K HA 0.388 4.707 4.320 -0.001 0.000 0.262 13 K C -1.730 174.864 176.600 -0.010 0.000 0.957 13 K CA -1.682 54.604 56.287 -0.002 0.000 0.842 13 K CB 2.003 34.501 32.500 -0.004 0.000 1.099 13 K HN 0.381 nan 8.250 nan 0.000 0.438 14 P HA -0.098 nan 4.420 nan 0.000 0.221 14 P C 0.042 177.331 177.300 -0.018 0.000 1.150 14 P CA 0.825 63.912 63.100 -0.021 0.000 0.800 14 P CB 0.489 32.172 31.700 -0.029 0.000 0.787 15 S N -0.354 115.336 115.700 -0.017 0.000 2.547 15 S HA 0.648 5.118 4.470 -0.001 0.000 0.281 15 S C -0.438 174.152 174.600 -0.017 0.000 1.118 15 S CA -0.826 57.363 58.200 -0.017 0.000 0.947 15 S CB 0.469 63.659 63.200 -0.017 0.000 1.053 15 S HN 0.033 nan 8.310 nan 0.000 0.482 16 I N 0.782 121.340 120.570 -0.020 0.000 2.846 16 I HA 0.719 4.889 4.170 -0.001 0.000 0.307 16 I C -1.165 174.938 176.117 -0.023 0.000 1.053 16 I CA -0.829 60.458 61.300 -0.022 0.000 1.050 16 I CB 2.033 40.017 38.000 -0.027 0.000 1.239 16 I HN 0.409 nan 8.210 nan 0.000 0.439 17 D N 4.566 124.953 120.400 -0.022 0.000 2.427 17 D HA 0.420 5.059 4.640 -0.001 0.000 0.226 17 D C -2.003 174.282 176.300 -0.025 0.000 1.076 17 D CA -2.357 51.630 54.000 -0.021 0.000 0.849 17 D CB 1.952 42.742 40.800 -0.017 0.000 1.052 17 D HN 0.271 nan 8.370 nan 0.000 0.515 18 P HA -0.205 nan 4.420 nan 0.000 0.214 18 P C 1.297 178.581 177.300 -0.027 0.000 1.169 18 P CA 1.274 64.353 63.100 -0.035 0.000 0.908 18 P CB 0.374 32.050 31.700 -0.040 0.000 0.791 19 K N -0.594 119.794 120.400 -0.020 0.000 2.097 19 K HA -0.181 4.138 4.320 -0.001 0.000 0.206 19 K C 2.198 178.790 176.600 -0.013 0.000 1.049 19 K CA 1.439 57.718 56.287 -0.014 0.000 0.933 19 K CB -0.816 31.678 32.500 -0.010 0.000 0.717 19 K HN 0.118 nan 8.250 nan 0.000 0.442 20 Q N 1.139 120.931 119.800 -0.014 0.000 2.123 20 Q HA -0.102 4.237 4.340 -0.001 0.000 0.199 20 Q C 1.695 177.687 176.000 -0.014 0.000 0.966 20 Q CA 1.400 57.196 55.803 -0.012 0.000 0.845 20 Q CB 0.069 28.800 28.738 -0.012 0.000 0.907 20 Q HN 0.154 nan 8.270 nan 0.000 0.439 21 E N 0.103 120.291 120.200 -0.020 0.000 2.077 21 E HA -0.159 4.191 4.350 -0.001 0.000 0.193 21 E C 2.069 178.655 176.600 -0.022 0.000 0.989 21 E CA 1.176 57.561 56.400 -0.025 0.000 0.800 21 E CB -0.259 29.421 29.700 -0.033 0.000 0.746 21 E HN 0.478 nan 8.360 nan 0.000 0.452 22 I N 0.960 121.518 120.570 -0.021 0.000 2.142 22 I HA -0.262 3.908 4.170 -0.001 0.000 0.240 22 I C 2.353 178.462 176.117 -0.012 0.000 1.078 22 I CA 1.163 62.451 61.300 -0.019 0.000 1.343 22 I CB -0.160 37.831 38.000 -0.016 0.000 1.046 22 I HN -0.012 nan 8.210 nan 0.000 0.405 23 E N 0.808 121.003 120.200 -0.008 0.000 2.118 23 E HA -0.215 4.134 4.350 -0.001 0.000 0.195 23 E C 1.720 178.326 176.600 0.010 0.000 0.992 23 E CA 1.193 57.593 56.400 -0.001 0.000 0.804 23 E CB -0.258 29.442 29.700 -0.001 0.000 0.741 23 E HN 0.378 nan 8.360 nan 0.000 0.458 24 D N -0.526 119.879 120.400 0.008 0.000 2.117 24 D HA -0.075 4.565 4.640 -0.001 0.000 0.198 24 D C 1.899 178.231 176.300 0.054 0.000 0.982 24 D CA 0.826 54.839 54.000 0.021 0.000 0.828 24 D CB -0.066 40.733 40.800 -0.002 0.000 0.967 24 D HN 0.161 nan 8.370 nan 0.000 0.464 25 R N 0.208 120.729 120.500 0.035 0.000 2.090 25 R HA 0.015 4.355 4.340 -0.001 0.000 0.228 25 R C 2.351 178.688 176.300 0.062 0.000 1.110 25 R CA 0.434 56.575 56.100 0.069 0.000 0.973 25 R CB -0.255 30.052 30.300 0.010 0.000 0.869 25 R HN 0.061 nan 8.270 nan 0.000 0.440 26 V N 2.004 121.922 119.914 0.007 0.000 2.358 26 V HA -0.214 3.906 4.120 -0.001 0.000 0.246 26 V C 1.654 177.750 176.094 0.003 0.000 1.047 26 V CA 1.683 63.968 62.300 -0.025 0.000 1.035 26 V CB -0.492 31.316 31.823 -0.025 0.000 0.658 26 V HN 0.310 nan 8.190 nan 0.000 0.452 27 N N -0.084 118.639 118.700 0.037 0.000 2.188 27 N HA -0.147 4.593 4.740 -0.001 0.000 0.184 27 N C 1.643 177.209 175.510 0.094 0.000 1.018 27 N CA 1.405 54.487 53.050 0.053 0.000 0.858 27 N CB -0.488 38.031 38.487 0.053 0.000 0.989 27 N HN 0.544 nan 8.380 nan 0.000 0.426 28 F N 1.887 121.831 119.950 -0.010 0.000 2.075 28 F HA -0.061 4.466 4.527 -0.001 0.000 0.297 28 F C 1.999 177.827 175.800 0.047 0.000 1.113 28 F CA 1.117 59.122 58.000 0.008 0.000 1.218 28 F CB -0.702 38.278 39.000 -0.034 0.000 0.984 28 F HN -0.075 nan 8.300 nan 0.000 0.472 29 L N 0.304 121.277 121.223 -0.416 0.000 2.012 29 L HA -0.277 4.062 4.340 -0.001 0.000 0.210 29 L C 2.604 179.438 176.870 -0.061 0.000 1.073 29 L CA 1.980 56.567 54.840 -0.422 0.000 0.748 29 L CB -0.791 41.045 42.059 -0.371 0.000 0.891 29 L HN 0.145 nan 8.230 nan 0.000 0.431 30 K N -0.543 119.849 120.400 -0.013 0.000 2.057 30 K HA -0.251 4.069 4.320 -0.001 0.000 0.207 30 K C 2.178 178.783 176.600 0.007 0.000 1.049 30 K CA 1.459 57.763 56.287 0.029 0.000 0.931 30 K CB -0.142 32.368 32.500 0.017 0.000 0.714 30 K HN 0.316 nan 8.250 nan 0.000 0.440 31 Q N -0.323 119.475 119.800 -0.003 0.000 2.079 31 Q HA -0.190 4.149 4.340 -0.001 0.000 0.200 31 Q C 1.927 177.923 176.000 -0.007 0.000 0.974 31 Q CA 1.342 57.151 55.803 0.009 0.000 0.840 31 Q CB -0.047 28.726 28.738 0.058 0.000 0.898 31 Q HN 0.344 nan 8.270 nan 0.000 0.430 32 Y N -0.047 120.154 120.300 -0.165 0.000 2.181 32 Y HA -0.231 4.319 4.550 -0.001 0.000 0.288 32 Y C 2.095 177.942 175.900 -0.088 0.000 1.146 32 Y CA 1.365 59.376 58.100 -0.148 0.000 1.164 32 Y CB -0.189 38.075 38.460 -0.326 0.000 0.982 32 Y HN -0.081 nan 8.280 nan 0.000 0.515 33 V N 0.658 120.628 119.914 0.094 0.000 2.287 33 V HA -0.368 3.751 4.120 -0.001 0.000 0.248 33 V C 2.155 178.205 176.094 -0.074 0.000 1.053 33 V CA 2.482 64.785 62.300 0.005 0.000 1.027 33 V CB -0.453 31.348 31.823 -0.037 0.000 0.646 33 V HN 0.412 nan 8.190 nan 0.000 0.447 34 K N -0.472 119.889 120.400 -0.066 0.000 2.057 34 K HA -0.188 4.131 4.320 -0.001 0.000 0.207 34 K C 2.341 178.884 176.600 -0.095 0.000 1.049 34 K CA 1.148 57.393 56.287 -0.071 0.000 0.931 34 K CB -0.253 32.219 32.500 -0.047 0.000 0.714 34 K HN 0.177 nan 8.250 nan 0.000 0.440 35 K N 0.882 121.202 120.400 -0.134 0.000 2.057 35 K HA -0.101 4.219 4.320 -0.001 0.000 0.206 35 K C 2.095 178.587 176.600 -0.180 0.000 1.050 35 K CA 2.014 58.205 56.287 -0.160 0.000 0.935 35 K CB -0.179 32.191 32.500 -0.217 0.000 0.715 35 K HN 0.343 nan 8.250 nan 0.000 0.439 36 T N -3.399 111.015 114.554 -0.233 0.000 3.067 36 T HA 0.120 4.470 4.350 -0.001 0.000 0.257 36 T C 1.169 175.807 174.700 -0.104 0.000 1.105 36 T CA 0.786 62.778 62.100 -0.181 0.000 1.104 36 T CB -0.005 68.735 68.868 -0.214 0.000 0.925 36 T HN 0.309 nan 8.240 nan 0.000 0.498 37 G N 1.556 110.297 108.800 -0.098 0.000 2.225 37 G HA2 0.043 4.002 3.960 -0.001 0.000 0.264 37 G HA3 0.043 4.002 3.960 -0.001 0.000 0.264 37 G C 0.196 175.048 174.900 -0.081 0.000 1.060 37 G CA -0.057 44.995 45.100 -0.079 0.000 0.833 37 G HN 1.118 nan 8.290 nan 0.000 0.498 38 A N -0.761 122.003 122.820 -0.094 0.000 2.287 38 A HA 0.767 5.086 4.320 -0.001 0.000 0.273 38 A C 1.254 178.740 177.584 -0.163 0.000 1.091 38 A CA 0.545 52.514 52.037 -0.113 0.000 0.817 38 A CB 0.510 19.444 19.000 -0.111 0.000 1.069 38 A HN 0.372 nan 8.150 nan 0.000 0.492 39 K N 0.010 120.303 120.400 -0.179 0.000 2.356 39 K HA 0.312 4.632 4.320 -0.001 0.000 0.195 39 K C 0.853 177.282 176.600 -0.285 0.000 1.037 39 K CA 0.758 56.934 56.287 -0.185 0.000 1.014 39 K CB 0.311 32.731 32.500 -0.133 0.000 0.815 39 K HN 0.960 nan 8.250 nan 0.000 0.507 40 G N 0.026 108.557 108.800 -0.449 0.000 2.404 40 G HA2 0.240 4.199 3.960 -0.001 0.000 0.253 40 G HA3 0.240 4.199 3.960 -0.001 0.000 0.253 40 G C -1.708 172.649 174.900 -0.904 0.000 1.253 40 G CA -1.004 43.657 45.100 -0.731 0.000 0.917 40 G HN 0.022 nan 8.290 nan 0.000 0.480 41 F N -1.143 118.811 119.950 0.007 0.000 2.650 41 F HA 0.822 5.348 4.527 -0.001 0.000 0.320 41 F C -0.099 175.759 175.800 0.098 0.000 1.091 41 F CA -1.113 56.898 58.000 0.019 0.000 0.962 41 F CB 2.382 41.373 39.000 -0.015 0.000 1.363 41 F HN 0.531 nan 8.300 nan 0.000 0.482 42 V N 2.715 122.778 119.914 0.248 0.000 2.841 42 V HA 0.874 4.994 4.120 -0.001 0.000 0.310 42 V C -2.152 174.036 176.094 0.157 0.000 1.090 42 V CA -0.607 61.753 62.300 0.100 0.000 0.930 42 V CB 2.060 33.817 31.823 -0.110 0.000 1.014 42 V HN 0.722 nan 8.190 nan 0.000 0.425 43 L N 5.399 126.735 121.223 0.189 0.000 2.513 43 L HA 0.909 5.248 4.340 -0.001 0.000 0.261 43 L C 0.055 176.986 176.870 0.101 0.000 0.945 43 L CA 0.472 55.410 54.840 0.164 0.000 0.848 43 L CB 2.040 44.252 42.059 0.255 0.000 1.334 43 L HN 0.873 nan 8.230 nan 0.000 0.407 44 G N 5.163 114.007 108.800 0.074 0.000 2.378 44 G HA2 0.492 4.451 3.960 -0.001 0.000 0.255 44 G HA3 0.492 4.451 3.960 -0.001 0.000 0.255 44 G C -0.526 174.428 174.900 0.090 0.000 1.270 44 G CA -0.342 44.802 45.100 0.073 0.000 0.876 44 G HN 0.457 nan 8.290 nan 0.000 0.521 45 I N 2.174 122.798 120.570 0.089 0.000 2.377 45 I HA 0.240 4.410 4.170 -0.001 0.000 0.293 45 I C 1.046 177.216 176.117 0.089 0.000 0.987 45 I CA -0.568 60.791 61.300 0.098 0.000 1.185 45 I CB 1.709 39.768 38.000 0.099 0.000 1.341 45 I HN 0.607 nan 8.210 nan 0.000 0.455 46 S N 2.454 118.207 115.700 0.088 0.000 2.604 46 S HA 0.322 4.791 4.470 -0.001 0.000 0.235 46 S C 1.137 175.782 174.600 0.074 0.000 1.043 46 S CA 0.396 58.645 58.200 0.080 0.000 0.997 46 S CB 1.049 64.296 63.200 0.079 0.000 0.956 46 S HN 1.033 nan 8.310 nan 0.000 0.535 47 G N 0.639 109.485 108.800 0.078 0.000 2.238 47 G HA2 -0.042 3.917 3.960 -0.001 0.000 0.217 47 G HA3 -0.042 3.917 3.960 -0.001 0.000 0.217 47 G C 0.506 175.442 174.900 0.061 0.000 0.996 47 G CA -0.176 44.964 45.100 0.067 0.000 0.632 47 G HN 1.068 nan 8.290 nan 0.000 0.503 48 G N -0.582 108.258 108.800 0.067 0.000 2.562 48 G HA2 0.482 4.442 3.960 -0.001 0.000 0.275 48 G HA3 0.482 4.442 3.960 -0.001 0.000 0.275 48 G C 0.777 175.712 174.900 0.059 0.000 1.196 48 G CA 0.868 46.005 45.100 0.062 0.000 0.908 48 G HN 0.461 nan 8.290 nan 0.000 0.524 49 Q N -0.668 119.158 119.800 0.044 0.000 2.014 49 Q HA -0.204 4.136 4.340 -0.001 0.000 0.207 49 Q C 1.778 177.783 176.000 0.008 0.000 0.993 49 Q CA 2.361 58.180 55.803 0.027 0.000 0.850 49 Q CB -0.160 28.570 28.738 -0.013 0.000 0.916 49 Q HN 0.623 nan 8.270 nan 0.000 0.417 50 D N 0.087 120.485 120.400 -0.003 0.000 2.092 50 D HA -0.161 4.479 4.640 -0.001 0.000 0.193 50 D C 2.137 178.457 176.300 0.032 0.000 0.994 50 D CA 1.950 55.950 54.000 -0.001 0.000 0.828 50 D CB -0.515 40.322 40.800 0.062 0.000 0.963 50 D HN 0.426 nan 8.370 nan 0.000 0.450 51 S N -0.404 115.332 115.700 0.060 0.000 2.423 51 S HA -0.097 4.372 4.470 -0.001 0.000 0.231 51 S C 1.982 176.637 174.600 0.092 0.000 1.014 51 S CA 1.277 59.521 58.200 0.073 0.000 0.965 51 S CB -0.657 62.596 63.200 0.088 0.000 0.785 51 S HN 0.153 nan 8.310 nan 0.000 0.495 52 T N 2.495 117.111 114.554 0.104 0.000 2.857 52 T HA 0.108 4.458 4.350 -0.001 0.000 0.266 52 T C 1.623 176.422 174.700 0.165 0.000 1.048 52 T CA 1.141 63.339 62.100 0.163 0.000 1.139 52 T CB -0.417 68.553 68.868 0.171 0.000 0.874 52 T HN 0.282 nan 8.240 nan 0.000 0.455 53 L N 1.539 122.812 121.223 0.084 0.000 2.023 53 L HA 0.277 4.616 4.340 -0.001 0.000 0.205 53 L C 2.662 179.525 176.870 -0.011 0.000 1.073 53 L CA 1.736 56.605 54.840 0.048 0.000 0.745 53 L CB -1.192 40.857 42.059 -0.017 0.000 0.900 53 L HN 0.197 nan 8.230 nan 0.000 0.435 54 A N -0.423 122.375 122.820 -0.038 0.000 1.917 54 A HA -0.144 4.176 4.320 -0.001 0.000 0.219 54 A C 2.304 179.772 177.584 -0.194 0.000 1.182 54 A CA 1.823 53.796 52.037 -0.107 0.000 0.633 54 A CB -1.628 17.327 19.000 -0.076 0.000 0.819 54 A HN 0.551 nan 8.150 nan 0.000 0.448 55 G N -0.912 107.834 108.800 -0.090 0.000 2.402 55 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.216 55 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.216 55 G C 1.688 176.488 174.900 -0.167 0.000 1.162 55 G CA 1.123 46.166 45.100 -0.096 0.000 0.777 55 G HN 0.510 nan 8.290 nan 0.000 0.539 56 R N 0.294 120.748 120.500 -0.076 0.000 2.115 56 R HA 0.184 4.523 4.340 -0.001 0.000 0.230 56 R C 2.432 178.629 176.300 -0.171 0.000 1.111 56 R CA 0.869 56.887 56.100 -0.137 0.000 0.976 56 R CB -0.652 29.591 30.300 -0.094 0.000 0.870 56 R HN 0.403 nan 8.270 nan 0.000 0.445 57 L N -0.454 120.663 121.223 -0.178 0.000 2.072 57 L HA 0.002 4.342 4.340 -0.001 0.000 0.205 57 L C 2.434 179.124 176.870 -0.299 0.000 1.079 57 L CA 1.219 55.944 54.840 -0.192 0.000 0.752 57 L CB -0.610 41.350 42.059 -0.164 0.000 0.906 57 L HN 0.276 nan 8.230 nan 0.000 0.436 58 A N -0.326 122.189 122.820 -0.508 0.000 1.908 58 A HA -0.295 4.025 4.320 -0.001 0.000 0.218 58 A C 2.216 179.546 177.584 -0.422 0.000 1.181 58 A CA 1.949 53.564 52.037 -0.704 0.000 0.627 58 A CB -0.555 17.645 19.000 -1.333 0.000 0.818 58 A HN 0.387 nan 8.150 nan 0.000 0.445 59 Q N -0.010 119.562 119.800 -0.379 0.000 2.084 59 Q HA -0.073 4.267 4.340 -0.001 0.000 0.202 59 Q C 1.819 177.793 176.000 -0.044 0.000 0.978 59 Q CA 1.746 57.513 55.803 -0.061 0.000 0.844 59 Q CB -0.538 28.221 28.738 0.035 0.000 0.898 59 Q HN 0.667 nan 8.270 nan 0.000 0.426 60 L N -0.518 120.652 121.223 -0.088 0.000 2.093 60 L HA -0.086 4.253 4.340 -0.001 0.000 0.208 60 L C 2.343 179.193 176.870 -0.033 0.000 1.085 60 L CA 0.928 55.734 54.840 -0.057 0.000 0.755 60 L CB -0.681 41.339 42.059 -0.066 0.000 0.904 60 L HN 0.279 nan 8.230 nan 0.000 0.435 61 A N -0.509 122.286 122.820 -0.042 0.000 1.873 61 A HA -0.145 4.174 4.320 -0.001 0.000 0.215 61 A C 2.374 179.991 177.584 0.055 0.000 1.186 61 A CA 1.641 53.681 52.037 0.006 0.000 0.616 61 A CB -0.816 18.186 19.000 0.004 0.000 0.823 61 A HN 0.155 nan 8.150 nan 0.000 0.442 62 V N 0.145 120.109 119.914 0.083 0.000 2.358 62 V HA -0.238 3.881 4.120 -0.001 0.000 0.246 62 V C 2.406 178.519 176.094 0.032 0.000 1.047 62 V CA 2.346 64.691 62.300 0.075 0.000 1.035 62 V CB -0.628 31.271 31.823 0.127 0.000 0.658 62 V HN 0.663 nan 8.190 nan 0.000 0.452 63 E N -0.726 119.489 120.200 0.024 0.000 2.150 63 E HA -0.173 4.176 4.350 -0.001 0.000 0.193 63 E C 2.334 178.936 176.600 0.004 0.000 0.985 63 E CA 1.305 57.711 56.400 0.011 0.000 0.814 63 E CB -0.151 29.551 29.700 0.004 0.000 0.752 63 E HN 0.517 nan 8.360 nan 0.000 0.466 64 S N 0.334 116.036 115.700 0.003 0.000 2.414 64 S HA -0.036 4.433 4.470 -0.001 0.000 0.227 64 S C 1.935 176.535 174.600 -0.000 0.000 1.022 64 S CA 0.340 58.541 58.200 0.000 0.000 0.958 64 S CB -0.029 63.171 63.200 -0.001 0.000 0.797 64 S HN 0.159 nan 8.310 nan 0.000 0.493 65 I N 1.199 121.770 120.570 0.002 0.000 2.179 65 I HA -0.178 3.992 4.170 -0.001 0.000 0.242 65 I C 2.821 178.931 176.117 -0.012 0.000 1.088 65 I CA 1.248 62.544 61.300 -0.007 0.000 1.357 65 I CB -0.315 37.677 38.000 -0.013 0.000 1.051 65 I HN 0.262 nan 8.210 nan 0.000 0.409 66 R N 0.687 121.181 120.500 -0.010 0.000 2.096 66 R HA -0.167 4.172 4.340 -0.001 0.000 0.235 66 R C 1.994 178.289 176.300 -0.008 0.000 1.127 66 R CA 1.304 57.398 56.100 -0.011 0.000 0.968 66 R CB -0.306 29.989 30.300 -0.008 0.000 0.861 66 R HN 0.469 nan 8.270 nan 0.000 0.440 67 E N 0.497 120.694 120.200 -0.005 0.000 2.409 67 E HA -0.165 4.185 4.350 -0.001 0.000 0.198 67 E C 0.933 177.530 176.600 -0.006 0.000 1.024 67 E CA 0.804 57.201 56.400 -0.005 0.000 0.861 67 E CB 0.113 29.811 29.700 -0.003 0.000 0.788 67 E HN 0.492 nan 8.360 nan 0.000 0.521 68 E N -0.508 119.688 120.200 -0.007 0.000 2.474 68 E HA 0.123 4.473 4.350 -0.001 0.000 0.195 68 E C 0.763 177.357 176.600 -0.010 0.000 1.039 68 E CA 0.239 56.634 56.400 -0.008 0.000 0.881 68 E CB 0.861 30.556 29.700 -0.008 0.000 0.970 68 E HN 0.268 nan 8.360 nan 0.000 0.486 69 G N 1.149 109.942 108.800 -0.011 0.000 2.140 69 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.211 69 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.211 69 G C 0.303 175.193 174.900 -0.017 0.000 1.013 69 G CA -0.331 44.761 45.100 -0.013 0.000 0.705 69 G HN 0.457 nan 8.290 nan 0.000 0.508 70 G N -1.142 107.647 108.800 -0.020 0.000 2.552 70 G HA2 0.587 4.546 3.960 -0.001 0.000 0.318 70 G HA3 0.587 4.546 3.960 -0.001 0.000 0.318 70 G C -1.143 173.738 174.900 -0.032 0.000 1.240 70 G CA -0.205 44.879 45.100 -0.027 0.000 1.002 70 G HN 0.171 nan 8.290 nan 0.000 0.493 71 D N -0.005 120.370 120.400 -0.043 0.000 2.425 71 D HA 0.564 5.203 4.640 -0.001 0.000 0.240 71 D C -0.486 175.770 176.300 -0.073 0.000 1.080 71 D CA 0.028 53.998 54.000 -0.050 0.000 0.836 71 D CB 1.660 42.431 40.800 -0.049 0.000 1.125 71 D HN 0.582 nan 8.370 nan 0.000 0.525 72 A N 3.376 126.153 122.820 -0.072 0.000 2.599 72 A HA 0.576 4.895 4.320 -0.001 0.000 0.294 72 A C -1.600 175.941 177.584 -0.070 0.000 1.055 72 A CA -0.780 51.193 52.037 -0.107 0.000 0.683 72 A CB 1.837 20.769 19.000 -0.113 0.000 1.278 72 A HN 0.539 nan 8.150 nan 0.000 0.412 73 Q N -0.032 119.716 119.800 -0.087 0.000 2.482 73 Q HA 0.795 5.135 4.340 -0.001 0.000 0.286 73 Q C -1.700 174.332 176.000 0.054 0.000 1.007 73 Q CA -0.758 55.034 55.803 -0.019 0.000 0.801 73 Q CB 1.916 30.624 28.738 -0.050 0.000 1.455 73 Q HN 1.293 nan 8.270 nan 0.000 0.398 74 F N 2.011 121.920 119.950 -0.068 0.000 2.518 74 F HA 0.662 5.189 4.527 -0.001 0.000 0.323 74 F C -1.844 173.891 175.800 -0.108 0.000 1.129 74 F CA -1.427 56.554 58.000 -0.033 0.000 0.920 74 F CB 1.331 40.364 39.000 0.054 0.000 1.160 74 F HN 0.631 nan 8.300 nan 0.000 0.440 75 I N 6.006 126.238 120.570 -0.563 0.000 2.362 75 I HA 0.551 4.720 4.170 -0.001 0.000 0.289 75 I C -0.295 175.250 176.117 -0.953 0.000 0.994 75 I CA -0.912 59.920 61.300 -0.779 0.000 1.158 75 I CB 1.544 39.076 38.000 -0.780 0.000 1.315 75 I HN 0.803 nan 8.210 nan 0.000 0.451 76 A N 7.049 129.315 122.820 -0.923 0.000 2.274 76 A HA 0.715 5.035 4.320 -0.001 0.000 0.309 76 A C -0.506 176.945 177.584 -0.222 0.000 1.226 76 A CA -0.421 51.279 52.037 -0.562 0.000 0.853 76 A CB 0.799 19.541 19.000 -0.430 0.000 1.146 76 A HN 0.471 nan 8.150 nan 0.000 0.518 77 V N 4.069 123.933 119.914 -0.083 0.000 2.448 77 V HA 0.413 4.533 4.120 -0.001 0.000 0.295 77 V C -0.040 176.106 176.094 0.088 0.000 1.025 77 V CA -0.987 61.341 62.300 0.047 0.000 0.859 77 V CB 1.432 33.297 31.823 0.071 0.000 0.988 77 V HN 0.869 nan 8.190 nan 0.000 0.431 78 R N 4.270 124.840 120.500 0.116 0.000 2.298 78 R HA 0.477 4.817 4.340 -0.001 0.000 0.310 78 R C -0.469 175.916 176.300 0.142 0.000 1.068 78 R CA -0.293 55.873 56.100 0.110 0.000 0.957 78 R CB 0.803 31.159 30.300 0.094 0.000 1.003 78 R HN 0.659 nan 8.270 nan 0.000 0.454 79 L N 5.700 127.004 121.223 0.135 0.000 2.892 79 L HA 0.282 4.622 4.340 -0.001 0.000 0.251 79 L C -1.852 175.106 176.870 0.147 0.000 1.339 79 L CA -1.534 53.407 54.840 0.169 0.000 0.900 79 L CB 1.084 43.238 42.059 0.159 0.000 1.246 79 L HN 0.248 nan 8.230 nan 0.000 0.524 80 P HA -0.048 nan 4.420 nan 0.000 0.270 80 P C -0.756 176.612 177.300 0.114 0.000 1.223 80 P CA 0.108 63.269 63.100 0.101 0.000 0.785 80 P CB 0.890 32.627 31.700 0.061 0.000 0.923 81 H N 0.150 119.243 119.070 0.038 0.000 2.360 81 H HA 0.510 5.066 4.556 -0.001 0.000 0.233 81 H C 0.415 175.753 175.328 0.017 0.000 1.473 81 H CA 0.602 56.668 56.048 0.030 0.000 1.352 81 H CB -0.731 29.049 29.762 0.030 0.000 1.493 81 H HN 0.851 nan 8.280 nan 0.000 0.533 89 D N 1.892 122.309 120.400 0.028 0.000 2.149 89 D HA 0.041 4.681 4.640 -0.001 0.000 0.201 89 D C 2.017 178.346 176.300 0.049 0.000 0.972 89 D CA 1.171 55.189 54.000 0.030 0.000 0.835 89 D CB 0.031 40.845 40.800 0.024 0.000 0.966 89 D HN 0.236 nan 8.370 nan 0.000 0.476 90 A N 0.933 123.785 122.820 0.053 0.000 1.933 90 A HA -0.191 4.129 4.320 -0.001 0.000 0.218 90 A C 2.119 179.743 177.584 0.067 0.000 1.175 90 A CA 1.179 53.255 52.037 0.065 0.000 0.628 90 A CB -0.304 18.734 19.000 0.063 0.000 0.814 90 A HN 0.060 nan 8.150 nan 0.000 0.444 91 Q N -0.476 119.358 119.800 0.056 0.000 2.079 91 Q HA -0.067 4.273 4.340 -0.001 0.000 0.200 91 Q C 2.186 178.224 176.000 0.064 0.000 0.974 91 Q CA 1.041 56.876 55.803 0.054 0.000 0.840 91 Q CB -0.564 28.199 28.738 0.041 0.000 0.898 91 Q HN 0.705 nan 8.270 nan 0.000 0.430 92 L N 0.152 121.412 121.223 0.061 0.000 2.042 92 L HA -0.204 4.136 4.340 -0.001 0.000 0.210 92 L C 2.167 179.108 176.870 0.118 0.000 1.076 92 L CA 1.396 56.278 54.840 0.070 0.000 0.749 92 L CB -0.448 41.635 42.059 0.041 0.000 0.893 92 L HN 0.159 nan 8.230 nan 0.000 0.432 93 A N 0.031 122.924 122.820 0.122 0.000 1.858 93 A HA -0.228 4.091 4.320 -0.001 0.000 0.216 93 A C 2.135 179.831 177.584 0.188 0.000 1.190 93 A CA 1.597 53.744 52.037 0.183 0.000 0.617 93 A CB -0.805 18.283 19.000 0.146 0.000 0.827 93 A HN 0.456 nan 8.150 nan 0.000 0.443 94 L N -0.731 120.565 121.223 0.122 0.000 2.079 94 L HA -0.209 4.131 4.340 -0.001 0.000 0.210 94 L C 2.625 179.545 176.870 0.082 0.000 1.081 94 L CA 1.863 56.756 54.840 0.088 0.000 0.752 94 L CB -0.369 41.726 42.059 0.061 0.000 0.896 94 L HN 0.438 nan 8.230 nan 0.000 0.433 95 K N -0.361 120.100 120.400 0.102 0.000 2.147 95 K HA -0.221 4.099 4.320 -0.001 0.000 0.205 95 K C 2.089 178.767 176.600 0.130 0.000 1.049 95 K CA 1.452 57.798 56.287 0.098 0.000 0.936 95 K CB -0.036 32.521 32.500 0.095 0.000 0.722 95 K HN 0.181 nan 8.250 nan 0.000 0.446 96 F N 0.855 120.830 119.950 0.042 0.000 2.219 96 F HA 0.069 4.596 4.527 -0.001 0.000 0.294 96 F C 1.569 177.401 175.800 0.054 0.000 1.086 96 F CA 0.754 58.781 58.000 0.045 0.000 1.330 96 F CB -0.049 38.979 39.000 0.047 0.000 1.047 96 F HN -0.113 nan 8.300 nan 0.000 0.495 97 I N 0.547 120.993 120.570 -0.208 0.000 2.315 97 I HA -0.226 3.944 4.170 -0.001 0.000 0.248 97 I C 0.794 176.819 176.117 -0.153 0.000 1.117 97 I CA 1.043 62.185 61.300 -0.264 0.000 1.404 97 I CB -0.613 37.404 38.000 0.028 0.000 1.071 97 I HN 0.014 nan 8.210 nan 0.000 0.419 98 K N 0.358 120.721 120.400 -0.061 0.000 3.419 98 K HA -0.146 4.173 4.320 -0.001 0.000 0.272 98 K C -2.247 174.360 176.600 0.013 0.000 0.973 98 K CA -0.210 56.062 56.287 -0.025 0.000 0.749 98 K CB -1.608 30.864 32.500 -0.047 0.000 1.403 98 K HN 0.336 nan 8.250 nan 0.000 0.456 99 P HA 0.002 nan 4.420 nan 0.000 0.272 99 P C 0.253 177.539 177.300 -0.023 0.000 1.223 99 P CA -0.124 62.999 63.100 0.039 0.000 0.784 99 P CB 0.706 32.293 31.700 -0.189 0.000 0.923 100 D N 1.029 121.425 120.400 -0.006 0.000 2.106 100 D HA -0.122 4.517 4.640 -0.001 0.000 0.191 100 D C 0.480 176.748 176.300 -0.054 0.000 0.997 100 D CA 1.832 55.821 54.000 -0.019 0.000 0.834 100 D CB 0.102 40.897 40.800 -0.009 0.000 0.956 100 D HN 0.487 nan 8.370 nan 0.000 0.448 101 K N -0.571 119.745 120.400 -0.141 0.000 2.318 101 K HA 0.498 4.818 4.320 -0.001 0.000 0.249 101 K C -0.893 175.612 176.600 -0.158 0.000 0.942 101 K CA -0.520 55.705 56.287 -0.103 0.000 0.808 101 K CB 2.728 35.140 32.500 -0.146 0.000 1.189 101 K HN -0.209 nan 8.250 nan 0.000 0.428 102 S N 1.994 117.716 115.700 0.038 0.000 2.774 102 S HA 0.452 4.922 4.470 -0.001 0.000 0.297 102 S C -1.423 173.360 174.600 0.305 0.000 1.143 102 S CA -0.736 57.499 58.200 0.059 0.000 1.090 102 S CB 0.244 63.468 63.200 0.039 0.000 1.019 102 S HN 0.460 nan 8.310 nan 0.000 0.482 103 W N 2.779 124.041 121.300 -0.063 0.000 3.052 103 W HA 0.702 5.361 4.660 -0.001 0.000 0.366 103 W C 0.171 176.696 176.519 0.010 0.000 1.438 103 W CA -1.154 56.179 57.345 -0.020 0.000 1.266 103 W CB 0.575 30.027 29.460 -0.013 0.000 1.720 103 W HN 0.465 nan 8.180 nan 0.000 0.657 104 K N 0.785 121.362 120.400 0.294 0.000 2.557 104 K HA 0.425 4.745 4.320 -0.001 0.000 0.261 104 K C -2.341 174.403 176.600 0.239 0.000 0.932 104 K CA -0.652 55.755 56.287 0.201 0.000 0.829 104 K CB 2.054 34.612 32.500 0.096 0.000 1.358 104 K HN 0.318 nan 8.250 nan 0.000 0.430 105 F N 3.405 123.402 119.950 0.077 0.000 2.730 105 F HA 0.240 4.766 4.527 -0.001 0.000 0.335 105 F C -1.077 174.748 175.800 0.041 0.000 1.212 105 F CA -0.761 57.273 58.000 0.058 0.000 1.016 105 F CB 1.250 40.302 39.000 0.087 0.000 1.290 105 F HN 0.430 nan 8.300 nan 0.000 0.495 106 D N 6.489 126.684 120.400 -0.342 0.000 2.317 106 D HA 0.158 4.798 4.640 -0.001 0.000 0.252 106 D C 1.085 177.215 176.300 -0.282 0.000 1.174 106 D CA -0.086 53.781 54.000 -0.221 0.000 0.866 106 D CB 1.070 41.733 40.800 -0.229 0.000 1.127 106 D HN 0.741 nan 8.370 nan 0.000 0.467 107 I N 1.368 121.945 120.570 0.011 0.000 3.684 107 I HA 0.089 4.258 4.170 -0.001 0.000 0.304 107 I C 1.923 178.022 176.117 -0.031 0.000 1.278 107 I CA -0.311 61.071 61.300 0.136 0.000 1.272 107 I CB 0.150 38.317 38.000 0.278 0.000 1.029 107 I HN 0.175 nan 8.210 nan 0.000 0.458 108 K N 2.127 122.359 120.400 -0.280 0.000 2.032 108 K HA -0.201 4.118 4.320 -0.001 0.000 0.209 108 K C 2.326 178.822 176.600 -0.173 0.000 1.048 108 K CA 2.287 58.281 56.287 -0.489 0.000 0.927 108 K CB -0.080 32.089 32.500 -0.552 0.000 0.712 108 K HN 0.624 nan 8.250 nan 0.000 0.441 109 S N -0.448 115.181 115.700 -0.117 0.000 2.402 109 S HA -0.107 4.363 4.470 -0.001 0.000 0.229 109 S C 1.945 176.566 174.600 0.035 0.000 1.021 109 S CA 1.659 59.834 58.200 -0.042 0.000 0.974 109 S CB -0.557 62.607 63.200 -0.060 0.000 0.800 109 S HN 0.270 nan 8.310 nan 0.000 0.484 110 T N 2.267 116.866 114.554 0.073 0.000 2.777 110 T HA 0.029 4.379 4.350 -0.001 0.000 0.266 110 T C 1.914 176.719 174.700 0.175 0.000 1.040 110 T CA 1.318 63.506 62.100 0.147 0.000 1.141 110 T CB -0.499 68.497 68.868 0.213 0.000 0.868 110 T HN 0.293 nan 8.240 nan 0.000 0.444 111 V N 1.565 121.578 119.914 0.165 0.000 2.358 111 V HA -0.133 3.987 4.120 -0.001 0.000 0.246 111 V C 2.662 178.889 176.094 0.222 0.000 1.047 111 V CA 1.686 64.111 62.300 0.208 0.000 1.035 111 V CB -0.727 31.256 31.823 0.267 0.000 0.658 111 V HN 0.422 nan 8.190 nan 0.000 0.452 112 S N 0.276 116.069 115.700 0.155 0.000 2.423 112 S HA -0.083 4.387 4.470 -0.001 0.000 0.231 112 S C 2.175 176.849 174.600 0.124 0.000 1.014 112 S CA 1.207 59.483 58.200 0.128 0.000 0.965 112 S CB -0.348 62.895 63.200 0.072 0.000 0.785 112 S HN 0.640 nan 8.310 nan 0.000 0.495 113 A N 0.814 123.711 122.820 0.129 0.000 1.898 113 A HA 0.013 4.333 4.320 -0.001 0.000 0.216 113 A C 1.855 179.517 177.584 0.130 0.000 1.181 113 A CA 1.042 53.144 52.037 0.109 0.000 0.620 113 A CB -0.759 18.304 19.000 0.106 0.000 0.819 113 A HN 0.493 nan 8.150 nan 0.000 0.442 114 F N 1.420 121.420 119.950 0.082 0.000 2.113 114 F HA -0.156 4.371 4.527 -0.000 0.000 0.297 114 F C 2.595 178.473 175.800 0.130 0.000 1.103 114 F CA 2.006 60.067 58.000 0.101 0.000 1.248 114 F CB -0.166 38.890 39.000 0.094 0.000 0.999 114 F HN 0.214 nan 8.300 nan 0.000 0.475 115 S N 0.150 116.038 115.700 0.314 0.000 2.382 115 S HA -0.202 4.267 4.470 -0.001 0.000 0.228 115 S C 1.540 176.215 174.600 0.125 0.000 1.027 115 S CA 1.431 59.768 58.200 0.228 0.000 0.991 115 S CB -0.498 62.818 63.200 0.194 0.000 0.823 115 S HN 0.434 nan 8.310 nan 0.000 0.469 116 D N 1.105 121.554 120.400 0.082 0.000 2.117 116 D HA -0.101 4.539 4.640 -0.001 0.000 0.197 116 D C 2.101 178.401 176.300 0.000 0.000 0.987 116 D CA 1.054 55.081 54.000 0.044 0.000 0.829 116 D CB -0.424 40.399 40.800 0.038 0.000 0.961 116 D HN 0.325 nan 8.370 nan 0.000 0.460 117 Q N -0.686 119.082 119.800 -0.053 0.000 2.224 117 Q HA -0.141 4.198 4.340 -0.001 0.000 0.203 117 Q C 1.890 177.792 176.000 -0.163 0.000 0.970 117 Q CA 0.953 56.685 55.803 -0.118 0.000 0.865 117 Q CB -0.360 28.278 28.738 -0.168 0.000 0.922 117 Q HN 0.393 nan 8.270 nan 0.000 0.445 118 Y N 0.362 120.511 120.300 -0.252 0.000 2.114 118 Y HA -0.253 4.297 4.550 -0.000 0.000 0.284 118 Y C 2.362 178.210 175.900 -0.087 0.000 1.143 118 Y CA 2.282 60.260 58.100 -0.204 0.000 1.135 118 Y CB -0.054 38.311 38.460 -0.157 0.000 0.980 118 Y HN 0.208 nan 8.280 nan 0.000 0.499 119 Q N -0.180 119.696 119.800 0.128 0.000 2.020 119 Q HA -0.307 4.033 4.340 -0.001 0.000 0.202 119 Q C 2.458 178.445 176.000 -0.022 0.000 0.982 119 Q CA 1.957 57.809 55.803 0.081 0.000 0.838 119 Q CB -0.282 28.509 28.738 0.089 0.000 0.899 119 Q HN 0.579 nan 8.270 nan 0.000 0.423 120 Q N -0.263 119.515 119.800 -0.038 0.000 2.152 120 Q HA -0.232 4.108 4.340 -0.001 0.000 0.206 120 Q C 1.551 177.494 176.000 -0.095 0.000 0.985 120 Q CA 1.442 57.211 55.803 -0.056 0.000 0.863 120 Q CB 0.169 28.876 28.738 -0.051 0.000 0.904 120 Q HN 0.389 nan 8.270 nan 0.000 0.422 121 E N -0.567 119.535 120.200 -0.163 0.000 2.060 121 E HA -0.074 4.275 4.350 -0.001 0.000 0.189 121 E C 2.048 178.522 176.600 -0.210 0.000 0.974 121 E CA 1.727 58.008 56.400 -0.197 0.000 0.808 121 E CB -0.136 29.403 29.700 -0.267 0.000 0.768 121 E HN 0.535 nan 8.360 nan 0.000 0.453 122 T N -2.994 111.381 114.554 -0.297 0.000 3.065 122 T HA 0.262 4.612 4.350 -0.001 0.000 0.252 122 T C 1.570 176.216 174.700 -0.089 0.000 1.099 122 T CA 1.065 63.030 62.100 -0.226 0.000 1.063 122 T CB 0.568 69.231 68.868 -0.343 0.000 0.948 122 T HN 0.279 nan 8.240 nan 0.000 0.506 123 G N 2.092 110.857 108.800 -0.059 0.000 2.336 123 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.233 123 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.233 123 G C -0.206 174.715 174.900 0.034 0.000 1.053 123 G CA 0.179 45.273 45.100 -0.010 0.000 0.625 123 G HN 0.905 nan 8.290 nan 0.000 0.511 124 D N 0.313 120.757 120.400 0.073 0.000 2.268 124 D HA 0.577 5.217 4.640 -0.001 0.000 0.249 124 D C 0.131 176.561 176.300 0.217 0.000 1.008 124 D CA -0.639 53.439 54.000 0.130 0.000 0.939 124 D CB 0.932 41.813 40.800 0.135 0.000 1.170 124 D HN 0.391 nan 8.370 nan 0.000 0.468 125 Q N 0.853 120.746 119.800 0.156 0.000 2.230 125 Q HA 0.305 4.645 4.340 -0.001 0.000 0.253 125 Q C -0.569 175.477 176.000 0.076 0.000 0.919 125 Q CA -0.844 55.042 55.803 0.139 0.000 0.908 125 Q CB 1.083 29.872 28.738 0.085 0.000 1.245 125 Q HN 0.536 nan 8.270 nan 0.000 0.437 126 L N 3.288 124.507 121.223 -0.008 0.000 2.490 126 L HA 0.057 4.396 4.340 -0.001 0.000 0.274 126 L C 0.788 177.639 176.870 -0.031 0.000 1.201 126 L CA 0.035 54.793 54.840 -0.136 0.000 0.869 126 L CB 0.501 42.460 42.059 -0.167 0.000 1.123 126 L HN 0.800 nan 8.230 nan 0.000 0.484 127 T N -1.720 112.826 114.554 -0.014 0.000 2.898 127 T HA -0.013 4.337 4.350 -0.001 0.000 0.301 127 T C 0.856 175.581 174.700 0.042 0.000 1.049 127 T CA -0.708 61.413 62.100 0.036 0.000 1.095 127 T CB 1.145 70.054 68.868 0.068 0.000 0.976 127 T HN 0.626 nan 8.240 nan 0.000 0.539 128 D N 0.385 120.817 120.400 0.053 0.000 2.149 128 D HA -0.177 4.463 4.640 -0.001 0.000 0.194 128 D C 1.375 177.697 176.300 0.036 0.000 1.001 128 D CA 1.343 55.365 54.000 0.036 0.000 0.849 128 D CB -0.393 40.435 40.800 0.047 0.000 0.939 128 D HN 0.653 nan 8.370 nan 0.000 0.449 129 F N 0.763 120.686 119.950 -0.044 0.000 2.134 129 F HA -0.145 4.381 4.527 -0.001 0.000 0.299 129 F C 2.019 177.778 175.800 -0.068 0.000 1.097 129 F CA 1.302 59.271 58.000 -0.052 0.000 1.264 129 F CB -0.184 38.791 39.000 -0.042 0.000 1.001 129 F HN -0.053 nan 8.300 nan 0.000 0.479 130 N N 0.512 119.223 118.700 0.018 0.000 2.354 130 N HA -0.135 4.605 4.740 -0.001 0.000 0.179 130 N C 1.805 177.220 175.510 -0.159 0.000 1.021 130 N CA 0.898 53.898 53.050 -0.083 0.000 0.887 130 N CB -0.247 38.235 38.487 -0.008 0.000 0.974 130 N HN 0.383 nan 8.380 nan 0.000 0.437 131 K N 0.738 121.067 120.400 -0.119 0.000 2.062 131 K HA -0.020 4.300 4.320 -0.001 0.000 0.205 131 K C 1.957 178.456 176.600 -0.167 0.000 1.051 131 K CA 1.291 57.514 56.287 -0.107 0.000 0.941 131 K CB -0.337 32.132 32.500 -0.052 0.000 0.719 131 K HN 0.059 nan 8.250 nan 0.000 0.440 132 G N 0.784 109.454 108.800 -0.217 0.000 2.450 132 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.220 132 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.220 132 G C 1.295 176.022 174.900 -0.288 0.000 1.130 132 G CA 0.772 45.717 45.100 -0.259 0.000 0.760 132 G HN 0.298 nan 8.290 nan 0.000 0.557 133 N N -0.043 118.450 118.700 -0.346 0.000 2.409 133 N HA -0.022 4.718 4.740 -0.001 0.000 0.179 133 N C 2.254 177.633 175.510 -0.218 0.000 1.032 133 N CA 0.444 53.317 53.050 -0.296 0.000 0.898 133 N CB 0.077 38.376 38.487 -0.315 0.000 0.971 133 N HN 0.193 nan 8.380 nan 0.000 0.441 134 V N 1.429 121.202 119.914 -0.234 0.000 2.453 134 V HA -0.145 3.975 4.120 -0.001 0.000 0.247 134 V C 2.097 178.088 176.094 -0.172 0.000 1.048 134 V CA 1.355 63.488 62.300 -0.278 0.000 1.049 134 V CB -0.236 31.356 31.823 -0.384 0.000 0.672 134 V HN 0.257 nan 8.190 nan 0.000 0.457 135 K N 0.363 120.691 120.400 -0.121 0.000 2.057 135 K HA -0.123 4.197 4.320 -0.001 0.000 0.207 135 K C 2.306 178.887 176.600 -0.031 0.000 1.049 135 K CA 1.499 57.762 56.287 -0.041 0.000 0.931 135 K CB -0.394 32.064 32.500 -0.070 0.000 0.714 135 K HN 0.467 nan 8.250 nan 0.000 0.440 136 A N 1.602 124.379 122.820 -0.073 0.000 1.898 136 A HA -0.153 4.167 4.320 -0.001 0.000 0.216 136 A C 2.051 179.620 177.584 -0.024 0.000 1.181 136 A CA 1.245 53.255 52.037 -0.046 0.000 0.620 136 A CB -0.369 18.583 19.000 -0.079 0.000 0.819 136 A HN 0.195 nan 8.150 nan 0.000 0.442 137 R N -1.019 119.449 120.500 -0.053 0.000 2.120 137 R HA -0.069 4.270 4.340 -0.001 0.000 0.234 137 R C 2.049 178.334 176.300 -0.024 0.000 1.123 137 R CA 1.631 57.710 56.100 -0.035 0.000 0.975 137 R CB -0.524 29.735 30.300 -0.067 0.000 0.866 137 R HN 0.491 nan 8.270 nan 0.000 0.446 138 T N 0.329 114.867 114.554 -0.025 0.000 2.904 138 T HA -0.038 4.311 4.350 -0.001 0.000 0.267 138 T C 1.629 176.351 174.700 0.037 0.000 1.059 138 T CA 0.925 63.033 62.100 0.014 0.000 1.137 138 T CB -0.002 68.895 68.868 0.049 0.000 0.879 138 T HN 0.256 nan 8.240 nan 0.000 0.467 139 R N 0.530 121.059 120.500 0.048 0.000 2.189 139 R HA 0.145 4.485 4.340 -0.001 0.000 0.218 139 R C 2.418 178.748 176.300 0.050 0.000 1.074 139 R CA 0.674 56.808 56.100 0.058 0.000 0.991 139 R CB -0.209 30.134 30.300 0.071 0.000 0.883 139 R HN 0.307 nan 8.270 nan 0.000 0.457 140 M N 0.849 120.487 119.600 0.063 0.000 2.236 140 M HA -0.063 4.417 4.480 -0.001 0.000 0.266 140 M C 1.792 178.183 176.300 0.152 0.000 1.070 140 M CA 1.641 57.020 55.300 0.132 0.000 1.137 140 M CB -0.053 32.609 32.600 0.102 0.000 1.378 140 M HN 0.096 nan 8.290 nan 0.000 0.426 141 I N 0.751 121.349 120.570 0.046 0.000 2.315 141 I HA -0.221 3.949 4.170 -0.001 0.000 0.248 141 I C 2.641 178.739 176.117 -0.030 0.000 1.117 141 I CA 1.084 62.395 61.300 0.018 0.000 1.404 141 I CB -0.817 37.174 38.000 -0.015 0.000 1.071 141 I HN 0.311 nan 8.210 nan 0.000 0.419 142 A N 0.523 123.264 122.820 -0.131 0.000 1.858 142 A HA -0.273 4.047 4.320 -0.001 0.000 0.216 142 A C 2.253 179.736 177.584 -0.168 0.000 1.190 142 A CA 1.722 53.554 52.037 -0.342 0.000 0.617 142 A CB -0.693 18.055 19.000 -0.419 0.000 0.827 142 A HN 0.438 nan 8.150 nan 0.000 0.443 143 Q N -2.021 117.751 119.800 -0.048 0.000 2.119 143 Q HA -0.159 4.180 4.340 -0.001 0.000 0.201 143 Q C 1.855 177.806 176.000 -0.082 0.000 0.972 143 Q CA 1.724 57.499 55.803 -0.048 0.000 0.847 143 Q CB -0.271 28.454 28.738 -0.022 0.000 0.903 143 Q HN 0.818 nan 8.270 nan 0.000 0.433 144 Y N -0.269 120.001 120.300 -0.050 0.000 2.373 144 Y HA -0.122 4.427 4.550 -0.000 0.000 0.293 144 Y C 2.200 178.079 175.900 -0.036 0.000 1.129 144 Y CA 0.882 58.962 58.100 -0.033 0.000 1.226 144 Y CB -0.129 38.317 38.460 -0.024 0.000 1.000 144 Y HN 0.145 nan 8.280 nan 0.000 0.549 145 A N 0.039 122.897 122.820 0.064 0.000 1.898 145 A HA -0.131 4.188 4.320 -0.001 0.000 0.216 145 A C 2.182 179.778 177.584 0.020 0.000 1.181 145 A CA 1.530 53.583 52.037 0.027 0.000 0.620 145 A CB -0.881 18.100 19.000 -0.032 0.000 0.819 145 A HN 0.440 nan 8.150 nan 0.000 0.442 146 I N -0.298 120.269 120.570 -0.005 0.000 2.226 146 I HA -0.189 3.981 4.170 -0.001 0.000 0.245 146 I C 2.647 178.721 176.117 -0.072 0.000 1.100 146 I CA 1.208 62.507 61.300 -0.001 0.000 1.374 146 I CB -0.584 37.391 38.000 -0.042 0.000 1.057 146 I HN 0.403 nan 8.210 nan 0.000 0.413 147 G N 0.207 108.939 108.800 -0.115 0.000 2.443 147 G HA2 -0.123 3.837 3.960 -0.001 0.000 0.219 147 G HA3 -0.123 3.837 3.960 -0.001 0.000 0.219 147 G C 1.646 176.504 174.900 -0.070 0.000 1.131 147 G CA 0.757 45.776 45.100 -0.135 0.000 0.775 147 G HN 0.506 nan 8.290 nan 0.000 0.547 148 G N -0.200 108.588 108.800 -0.021 0.000 2.396 148 G HA2 -0.082 3.878 3.960 -0.001 0.000 0.214 148 G HA3 -0.082 3.878 3.960 -0.001 0.000 0.214 148 G C 1.771 176.681 174.900 0.016 0.000 1.166 148 G CA 0.553 45.663 45.100 0.016 0.000 0.793 148 G HN 0.349 nan 8.290 nan 0.000 0.533 149 Q N 0.207 120.024 119.800 0.029 0.000 2.119 149 Q HA -0.041 4.298 4.340 -0.001 0.000 0.201 149 Q C 1.904 177.927 176.000 0.038 0.000 0.972 149 Q CA 0.925 56.758 55.803 0.050 0.000 0.847 149 Q CB 0.031 28.827 28.738 0.097 0.000 0.903 149 Q HN 0.438 nan 8.270 nan 0.000 0.433 150 E N -0.891 119.311 120.200 0.002 0.000 2.481 150 E HA 0.141 4.490 4.350 -0.001 0.000 0.198 150 E C 0.561 177.128 176.600 -0.054 0.000 1.027 150 E CA 0.400 56.783 56.400 -0.028 0.000 0.900 150 E CB 0.756 30.401 29.700 -0.091 0.000 0.993 150 E HN 0.409 nan 8.360 nan 0.000 0.482 151 G N 1.937 110.708 108.800 -0.049 0.000 2.272 151 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.280 151 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.280 151 G C -0.025 174.821 174.900 -0.090 0.000 1.067 151 G CA 0.366 45.432 45.100 -0.056 0.000 0.902 151 G HN 0.161 nan 8.290 nan 0.000 0.500 152 L N -1.031 120.128 121.223 -0.107 0.000 2.319 152 L HA 0.692 5.032 4.340 -0.001 0.000 0.267 152 L C 0.767 177.569 176.870 -0.113 0.000 1.011 152 L CA -1.309 53.452 54.840 -0.133 0.000 0.818 152 L CB 1.789 43.761 42.059 -0.146 0.000 1.316 152 L HN 0.025 nan 8.230 nan 0.000 0.432 153 L N 1.667 122.843 121.223 -0.080 0.000 2.334 153 L HA 0.369 4.709 4.340 -0.001 0.000 0.277 153 L C -0.330 176.518 176.870 -0.035 0.000 1.075 153 L CA -0.777 54.045 54.840 -0.030 0.000 0.804 153 L CB 1.758 43.865 42.059 0.081 0.000 1.174 153 L HN 0.251 nan 8.230 nan 0.000 0.438 154 V N 4.839 124.639 119.914 -0.190 0.000 2.455 154 V HA 0.173 4.293 4.120 -0.001 0.000 0.273 154 V C 0.473 176.514 176.094 -0.090 0.000 1.045 154 V CA -0.271 61.894 62.300 -0.225 0.000 0.976 154 V CB 0.981 32.450 31.823 -0.591 0.000 0.993 154 V HN 0.478 nan 8.190 nan 0.000 0.475 155 L N 4.375 125.573 121.223 -0.043 0.000 2.395 155 L HA 0.627 4.967 4.340 -0.001 0.000 0.269 155 L C 0.916 177.757 176.870 -0.049 0.000 1.133 155 L CA 0.141 54.935 54.840 -0.077 0.000 0.812 155 L CB 0.924 42.905 42.059 -0.130 0.000 1.125 155 L HN 0.746 nan 8.230 nan 0.000 0.452 156 G N -0.764 108.001 108.800 -0.059 0.000 2.453 156 G HA2 0.464 4.423 3.960 -0.001 0.000 0.323 156 G HA3 0.464 4.423 3.960 -0.001 0.000 0.323 156 G C 0.354 175.225 174.900 -0.048 0.000 1.198 156 G CA -0.166 44.906 45.100 -0.048 0.000 0.959 156 G HN 0.646 nan 8.290 nan 0.000 0.482 157 T N -1.657 112.879 114.554 -0.030 0.000 3.069 157 T HA 0.141 4.491 4.350 -0.001 0.000 0.252 157 T C 0.439 175.169 174.700 0.050 0.000 1.053 157 T CA -0.102 62.008 62.100 0.017 0.000 0.964 157 T CB -0.010 68.891 68.868 0.054 0.000 1.005 157 T HN 0.435 nan 8.240 nan 0.000 0.532 158 D N 3.000 123.359 120.400 -0.069 0.000 2.488 158 D HA 0.096 4.736 4.640 -0.001 0.000 0.238 158 D C 0.370 176.650 176.300 -0.033 0.000 1.138 158 D CA 0.246 54.156 54.000 -0.149 0.000 0.873 158 D CB 0.403 41.005 40.800 -0.330 0.000 1.183 158 D HN 0.627 nan 8.370 nan 0.000 0.458 159 H N 0.748 119.805 119.070 -0.021 0.000 2.960 159 H HA 0.518 5.073 4.556 -0.001 0.000 0.338 159 H C 0.268 175.626 175.328 0.049 0.000 1.261 159 H CA -0.587 55.462 56.048 0.000 0.000 1.136 159 H CB 0.922 30.680 29.762 -0.007 0.000 1.875 159 H HN 0.350 nan 8.280 nan 0.000 0.550 160 A N 0.787 123.689 122.820 0.137 0.000 1.940 160 A HA -0.117 4.203 4.320 -0.001 0.000 0.219 160 A C 2.303 179.960 177.584 0.122 0.000 1.176 160 A CA 2.430 54.536 52.037 0.114 0.000 0.631 160 A CB -1.280 17.796 19.000 0.127 0.000 0.814 160 A HN 0.855 nan 8.150 nan 0.000 0.446 161 A N 0.084 123.051 122.820 0.245 0.000 2.178 161 A HA -0.081 4.239 4.320 -0.001 0.000 0.218 161 A C 1.752 179.448 177.584 0.185 0.000 1.157 161 A CA 1.639 53.851 52.037 0.291 0.000 0.689 161 A CB -0.459 18.837 19.000 0.494 0.000 0.787 161 A HN 0.842 nan 8.150 nan 0.000 0.465 162 E N -2.023 118.124 120.200 -0.088 0.000 2.514 162 E HA 0.454 4.803 4.350 -0.001 0.000 0.215 162 E C 1.599 178.305 176.600 0.178 0.000 0.946 162 E CA 0.485 56.930 56.400 0.075 0.000 1.038 162 E CB -0.133 29.598 29.700 0.051 0.000 1.069 162 E HN 0.299 nan 8.360 nan 0.000 0.503 163 A N 1.821 124.704 122.820 0.106 0.000 1.930 163 A HA -0.012 4.308 4.320 -0.001 0.000 0.215 163 A C 2.425 180.122 177.584 0.188 0.000 1.176 163 A CA 1.267 53.419 52.037 0.191 0.000 0.632 163 A CB -0.679 18.386 19.000 0.109 0.000 0.819 163 A HN 0.159 nan 8.150 nan 0.000 0.445 164 V N -0.123 119.903 119.914 0.185 0.000 2.407 164 V HA -0.204 3.916 4.120 -0.001 0.000 0.248 164 V C 2.490 178.693 176.094 0.183 0.000 1.055 164 V CA 2.282 64.731 62.300 0.248 0.000 1.049 164 V CB -2.067 29.836 31.823 0.132 0.000 0.662 164 V HN 0.720 nan 8.190 nan 0.000 0.455 165 T N -2.605 112.015 114.554 0.111 0.000 3.081 165 T HA 0.359 4.709 4.350 -0.001 0.000 0.250 165 T C 1.571 176.303 174.700 0.052 0.000 1.100 165 T CA 0.583 62.725 62.100 0.071 0.000 1.038 165 T CB 0.238 69.129 68.868 0.038 0.000 0.962 165 T HN 1.264 nan 8.240 nan 0.000 0.516 166 G N 1.573 110.384 108.800 0.019 0.000 2.283 166 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.280 166 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.280 166 G C -0.101 174.652 174.900 -0.245 0.000 1.029 166 G CA 0.065 45.011 45.100 -0.256 0.000 0.840 166 G HN 0.600 nan 8.290 nan 0.000 0.505 167 F N 1.724 121.625 119.950 -0.082 0.000 2.666 167 F HA 0.554 5.080 4.527 -0.000 0.000 0.362 167 F C 0.520 176.384 175.800 0.107 0.000 1.190 167 F CA -1.181 56.812 58.000 -0.011 0.000 1.328 167 F CB -0.788 38.241 39.000 0.048 0.000 1.682 167 F HN 0.342 nan 8.300 nan 0.000 0.623 168 F N -1.669 118.144 119.950 -0.228 0.000 2.713 168 F HA 0.516 5.043 4.527 -0.001 0.000 0.311 168 F C -0.921 174.745 175.800 -0.224 0.000 1.141 168 F CA -1.403 56.456 58.000 -0.235 0.000 0.939 168 F CB 0.370 39.294 39.000 -0.128 0.000 1.325 168 F HN -0.338 nan 8.300 nan 0.000 0.453 169 T N 1.840 116.410 114.554 0.026 0.000 2.761 169 T HA 0.184 4.533 4.350 -0.001 0.000 0.296 169 T C -0.253 174.473 174.700 0.042 0.000 0.934 169 T CA -0.516 61.543 62.100 -0.069 0.000 1.091 169 T CB 0.565 69.378 68.868 -0.091 0.000 0.896 169 T HN 0.695 nan 8.240 nan 0.000 0.515 170 K N 3.355 123.662 120.400 -0.156 0.000 2.382 170 K HA 0.020 4.340 4.320 -0.001 0.000 0.286 170 K C -0.335 176.061 176.600 -0.339 0.000 1.062 170 K CA 0.130 56.231 56.287 -0.309 0.000 1.000 170 K CB -0.320 31.922 32.500 -0.431 0.000 0.954 170 K HN 0.849 nan 8.250 nan 0.000 0.470 171 Y N 0.180 120.531 120.300 0.084 0.000 4.879 171 Y HA -0.326 4.223 4.550 -0.001 0.000 0.247 171 Y C 0.885 176.783 175.900 -0.004 0.000 0.985 171 Y CA -0.043 58.067 58.100 0.017 0.000 2.000 171 Y CB -1.753 36.700 38.460 -0.011 0.000 1.519 171 Y HN 0.805 nan 8.280 nan 0.000 0.613 172 G N 0.798 109.661 108.800 0.106 0.000 2.968 172 G HA2 0.059 4.019 3.960 -0.001 0.000 0.206 172 G HA3 0.059 4.019 3.960 -0.001 0.000 0.206 172 G C 0.880 175.822 174.900 0.070 0.000 2.051 172 G CA 0.498 45.633 45.100 0.057 0.000 0.773 172 G HN 0.275 nan 8.290 nan 0.000 0.741 173 D N 0.666 121.099 120.400 0.055 0.000 2.348 173 D HA 0.026 4.666 4.640 -0.001 0.000 0.216 173 D C 2.032 178.319 176.300 -0.021 0.000 0.970 173 D CA 0.979 55.000 54.000 0.035 0.000 0.889 173 D CB -0.644 40.171 40.800 0.025 0.000 0.912 173 D HN 0.384 nan 8.370 nan 0.000 0.524 174 G N 0.218 109.027 108.800 0.015 0.000 2.813 174 G HA2 0.136 4.096 3.960 -0.001 0.000 0.209 174 G HA3 0.136 4.096 3.960 -0.001 0.000 0.209 174 G C 0.925 175.815 174.900 -0.017 0.000 1.150 174 G CA 0.150 45.155 45.100 -0.158 0.000 0.785 174 G HN 0.431 nan 8.290 nan 0.000 0.535 175 G N 0.189 109.043 108.800 0.091 0.000 2.393 175 G HA2 0.639 4.598 3.960 -0.001 0.000 0.311 175 G HA3 0.639 4.598 3.960 -0.001 0.000 0.311 175 G C -0.319 174.705 174.900 0.206 0.000 1.067 175 G CA 0.579 45.768 45.100 0.149 0.000 1.000 175 G HN 0.536 nan 8.290 nan 0.000 0.422 176 A N 2.383 125.310 122.820 0.178 0.000 2.564 176 A HA 0.750 5.069 4.320 -0.001 0.000 0.288 176 A C 0.207 177.886 177.584 0.159 0.000 1.164 176 A CA -0.565 51.572 52.037 0.168 0.000 0.712 176 A CB 1.213 20.233 19.000 0.034 0.000 1.303 176 A HN 0.369 nan 8.150 nan 0.000 0.418 177 D N -1.119 119.324 120.400 0.072 0.000 2.338 177 D HA 0.252 4.892 4.640 -0.001 0.000 0.224 177 D C -0.024 176.233 176.300 -0.072 0.000 0.967 177 D CA 1.326 55.351 54.000 0.042 0.000 0.896 177 D CB 0.177 40.991 40.800 0.024 0.000 1.028 177 D HN 0.369 nan 8.370 nan 0.000 0.493 178 L N -1.022 120.130 121.223 -0.119 0.000 2.415 178 L HA 0.540 4.879 4.340 -0.001 0.000 0.256 178 L C -1.080 175.762 176.870 -0.047 0.000 1.010 178 L CA -1.069 53.687 54.840 -0.139 0.000 0.826 178 L CB 1.237 43.070 42.059 -0.376 0.000 1.405 178 L HN -0.263 nan 8.230 nan 0.000 0.410 179 L N 2.635 123.880 121.223 0.037 0.000 2.388 179 L HA 0.493 4.832 4.340 -0.001 0.000 0.267 179 L C -1.658 175.232 176.870 0.034 0.000 0.995 179 L CA -0.928 53.906 54.840 -0.009 0.000 0.864 179 L CB 2.247 44.267 42.059 -0.065 0.000 1.216 179 L HN 0.553 nan 8.230 nan 0.000 0.430 180 P HA 0.010 nan 4.420 nan 0.000 0.241 180 P C 0.873 178.154 177.300 -0.032 0.000 1.191 180 P CA 0.598 63.735 63.100 0.062 0.000 0.771 180 P CB 0.604 32.293 31.700 -0.018 0.000 0.929 181 L N -0.918 120.284 121.223 -0.036 0.000 2.640 181 L HA 0.176 4.516 4.340 -0.001 0.000 0.230 181 L C 0.512 177.386 176.870 0.007 0.000 1.123 181 L CA -0.056 54.775 54.840 -0.016 0.000 0.900 181 L CB -0.652 41.417 42.059 0.017 0.000 1.146 181 L HN -0.203 nan 8.230 nan 0.000 0.484 182 T N 1.154 115.683 114.554 -0.042 0.000 2.891 182 T HA 0.161 4.510 4.350 -0.001 0.000 0.296 182 T C 1.299 176.000 174.700 0.002 0.000 1.025 182 T CA 1.310 63.391 62.100 -0.031 0.000 1.149 182 T CB 0.690 69.490 68.868 -0.115 0.000 1.007 182 T HN 0.645 nan 8.240 nan 0.000 0.528 183 G N 2.541 111.381 108.800 0.068 0.000 2.179 183 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.260 183 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.260 183 G C 0.083 175.021 174.900 0.063 0.000 0.977 183 G CA -0.149 45.000 45.100 0.083 0.000 0.641 183 G HN 0.667 nan 8.290 nan 0.000 0.533 184 L N 1.733 122.995 121.223 0.065 0.000 2.325 184 L HA 0.615 4.954 4.340 -0.001 0.000 0.279 184 L C 1.412 178.332 176.870 0.083 0.000 1.054 184 L CA -0.239 54.621 54.840 0.034 0.000 0.804 184 L CB 1.528 43.573 42.059 -0.025 0.000 1.200 184 L HN 0.369 nan 8.230 nan 0.000 0.436 185 T N -1.551 113.029 114.554 0.043 0.000 2.810 185 T HA 0.214 4.563 4.350 -0.001 0.000 0.277 185 T C 0.894 175.561 174.700 -0.056 0.000 0.973 185 T CA -0.659 61.486 62.100 0.076 0.000 0.949 185 T CB 1.527 70.433 68.868 0.063 0.000 1.075 185 T HN 0.464 nan 8.240 nan 0.000 0.537 186 K N 0.433 120.787 120.400 -0.078 0.000 2.002 186 K HA -0.094 4.225 4.320 -0.001 0.000 0.209 186 K C 2.629 179.102 176.600 -0.211 0.000 1.048 186 K CA 1.845 57.968 56.287 -0.273 0.000 0.930 186 K CB -0.378 31.855 32.500 -0.445 0.000 0.714 186 K HN 0.754 nan 8.250 nan 0.000 0.438 187 R N 0.064 120.492 120.500 -0.120 0.000 2.115 187 R HA -0.092 4.248 4.340 -0.001 0.000 0.230 187 R C 2.147 178.377 176.300 -0.116 0.000 1.111 187 R CA 1.544 57.582 56.100 -0.102 0.000 0.976 187 R CB -0.498 29.771 30.300 -0.050 0.000 0.870 187 R HN 0.231 nan 8.270 nan 0.000 0.445 188 Q N 0.497 120.238 119.800 -0.097 0.000 2.124 188 Q HA -0.064 4.276 4.340 -0.001 0.000 0.202 188 Q C 2.242 178.164 176.000 -0.129 0.000 0.977 188 Q CA 1.571 57.318 55.803 -0.093 0.000 0.850 188 Q CB -0.161 28.541 28.738 -0.060 0.000 0.901 188 Q HN 0.668 nan 8.270 nan 0.000 0.429 189 G N 0.575 109.273 108.800 -0.169 0.000 2.408 189 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.217 189 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.217 189 G C 1.351 176.127 174.900 -0.207 0.000 1.150 189 G CA 0.490 45.474 45.100 -0.194 0.000 0.776 189 G HN 0.192 nan 8.290 nan 0.000 0.542 190 R N -0.199 120.160 120.500 -0.235 0.000 2.096 190 R HA -0.074 4.266 4.340 -0.001 0.000 0.235 190 R C 2.606 178.677 176.300 -0.381 0.000 1.127 190 R CA 1.794 57.689 56.100 -0.342 0.000 0.968 190 R CB -0.415 29.710 30.300 -0.291 0.000 0.861 190 R HN 0.311 nan 8.270 nan 0.000 0.440 191 T N 1.187 115.593 114.554 -0.245 0.000 2.788 191 T HA -0.115 4.235 4.350 -0.001 0.000 0.268 191 T C 1.581 176.182 174.700 -0.165 0.000 1.044 191 T CA 0.998 62.983 62.100 -0.192 0.000 1.139 191 T CB -0.080 68.714 68.868 -0.124 0.000 0.867 191 T HN 0.062 nan 8.240 nan 0.000 0.454 192 L N 0.592 121.729 121.223 -0.144 0.000 2.056 192 L HA 0.075 4.415 4.340 -0.001 0.000 0.207 192 L C 2.328 179.141 176.870 -0.094 0.000 1.078 192 L CA 1.336 56.118 54.840 -0.098 0.000 0.749 192 L CB -0.839 41.172 42.059 -0.080 0.000 0.901 192 L HN 0.249 nan 8.230 nan 0.000 0.433 193 L N -0.829 120.303 121.223 -0.152 0.000 2.131 193 L HA -0.251 4.089 4.340 -0.001 0.000 0.210 193 L C 2.481 179.239 176.870 -0.188 0.000 1.092 193 L CA 1.274 56.023 54.840 -0.153 0.000 0.759 193 L CB -0.412 41.508 42.059 -0.231 0.000 0.903 193 L HN 0.305 nan 8.230 nan 0.000 0.435 194 K N -0.803 119.436 120.400 -0.268 0.000 2.103 194 K HA -0.139 4.181 4.320 -0.001 0.000 0.204 194 K C 1.981 178.537 176.600 -0.074 0.000 1.052 194 K CA 0.665 56.840 56.287 -0.187 0.000 0.945 194 K CB -0.035 32.331 32.500 -0.223 0.000 0.722 194 K HN 0.141 nan 8.250 nan 0.000 0.443 195 E N 1.356 121.519 120.200 -0.062 0.000 2.077 195 E HA -0.101 4.249 4.350 -0.001 0.000 0.193 195 E C 1.860 178.474 176.600 0.023 0.000 0.989 195 E CA 0.987 57.376 56.400 -0.019 0.000 0.800 195 E CB -0.100 29.587 29.700 -0.022 0.000 0.746 195 E HN 0.279 nan 8.360 nan 0.000 0.452 196 L N -0.496 120.759 121.223 0.053 0.000 2.622 196 L HA 0.045 4.385 4.340 -0.001 0.000 0.233 196 L C 1.229 178.235 176.870 0.227 0.000 1.156 196 L CA 0.502 55.435 54.840 0.155 0.000 0.866 196 L CB -0.419 41.792 42.059 0.253 0.000 0.980 196 L HN 0.214 nan 8.230 nan 0.000 0.448 197 G N 0.558 109.420 108.800 0.104 0.000 2.198 197 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.257 197 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.257 197 G C 0.346 175.241 174.900 -0.009 0.000 1.042 197 G CA 0.093 45.246 45.100 0.087 0.000 0.791 197 G HN 0.524 nan 8.290 nan 0.000 0.502 198 A N 0.074 122.726 122.820 -0.281 0.000 2.425 198 A HA 0.673 4.993 4.320 -0.001 0.000 0.249 198 A C -1.232 176.170 177.584 -0.304 0.000 1.084 198 A CA -0.869 50.665 52.037 -0.837 0.000 0.781 198 A CB 0.303 18.696 19.000 -1.011 0.000 1.019 198 A HN 0.217 nan 8.150 nan 0.000 0.490 199 P HA 0.011 nan 4.420 nan 0.000 0.264 199 P C 0.839 177.990 177.300 -0.248 0.000 1.193 199 P CA 0.234 63.230 63.100 -0.173 0.000 0.763 199 P CB 0.584 32.205 31.700 -0.132 0.000 0.810 200 E N 4.567 124.590 120.200 -0.296 0.000 2.209 200 E HA -0.271 4.078 4.350 -0.001 0.000 0.196 200 E C 1.614 177.765 176.600 -0.747 0.000 0.993 200 E CA 0.817 56.781 56.400 -0.726 0.000 0.819 200 E CB -0.243 29.196 29.700 -0.434 0.000 0.745 200 E HN 0.311 nan 8.360 nan 0.000 0.477 201 R N 0.782 121.055 120.500 -0.378 0.000 2.189 201 R HA -0.027 4.313 4.340 -0.001 0.000 0.223 201 R C 2.155 178.309 176.300 -0.244 0.000 1.092 201 R CA 0.725 56.664 56.100 -0.267 0.000 0.989 201 R CB -0.173 30.041 30.300 -0.144 0.000 0.876 201 R HN 0.321 nan 8.270 nan 0.000 0.457 202 L N 0.310 121.382 121.223 -0.251 0.000 2.551 202 L HA -0.106 4.233 4.340 -0.001 0.000 0.228 202 L C 0.972 177.824 176.870 -0.031 0.000 1.153 202 L CA 0.767 55.539 54.840 -0.114 0.000 0.851 202 L CB -0.080 41.927 42.059 -0.086 0.000 0.959 202 L HN 0.359 nan 8.230 nan 0.000 0.451 203 Y N -4.479 115.772 120.300 -0.082 0.000 2.729 203 Y HA 0.431 4.980 4.550 -0.001 0.000 0.266 203 Y C 0.409 176.273 175.900 -0.061 0.000 1.064 203 Y CA -0.946 57.106 58.100 -0.079 0.000 1.251 203 Y CB -0.404 37.995 38.460 -0.102 0.000 1.379 203 Y HN -0.204 nan 8.280 nan 0.000 0.569 227 S N 2.781 118.404 115.700 -0.128 0.000 2.681 227 S HA 0.479 4.948 4.470 -0.001 0.000 0.270 227 S C 0.610 175.129 174.600 -0.134 0.000 1.209 227 S CA -0.302 57.828 58.200 -0.117 0.000 0.988 227 S CB 0.970 64.152 63.200 -0.031 0.000 1.006 227 S HN 0.652 nan 8.310 nan 0.000 0.558 228 Y N 0.306 120.586 120.300 -0.034 0.000 2.314 228 Y HA -0.059 4.490 4.550 -0.001 0.000 0.293 228 Y C 1.916 177.814 175.900 -0.002 0.000 1.129 228 Y CA 1.184 59.272 58.100 -0.020 0.000 1.201 228 Y CB -0.099 38.355 38.460 -0.009 0.000 0.999 228 Y HN 0.628 nan 8.280 nan 0.000 0.541 229 D N 0.092 120.581 120.400 0.148 0.000 2.144 229 D HA -0.167 4.473 4.640 -0.001 0.000 0.199 229 D C 1.752 178.097 176.300 0.074 0.000 0.984 229 D CA 1.495 55.552 54.000 0.095 0.000 0.834 229 D CB -0.180 40.658 40.800 0.063 0.000 0.955 229 D HN 0.465 nan 8.370 nan 0.000 0.465 230 E N -0.006 120.222 120.200 0.047 0.000 2.072 230 E HA -0.044 4.306 4.350 -0.001 0.000 0.190 230 E C 2.308 178.942 176.600 0.057 0.000 0.982 230 E CA 0.323 56.746 56.400 0.038 0.000 0.803 230 E CB 0.022 29.721 29.700 -0.001 0.000 0.755 230 E HN 0.274 nan 8.360 nan 0.000 0.453 231 I N 1.730 122.319 120.570 0.032 0.000 2.208 231 I HA -0.278 3.892 4.170 -0.001 0.000 0.245 231 I C 1.708 177.909 176.117 0.140 0.000 1.097 231 I CA 1.111 62.437 61.300 0.044 0.000 1.363 231 I CB -0.218 37.786 38.000 0.008 0.000 1.051 231 I HN 0.045 nan 8.210 nan 0.000 0.413 232 D N 0.731 121.224 120.400 0.154 0.000 2.117 232 D HA -0.164 4.475 4.640 -0.001 0.000 0.198 232 D C 1.791 178.154 176.300 0.106 0.000 0.982 232 D CA 1.134 55.214 54.000 0.134 0.000 0.828 232 D CB -0.402 40.464 40.800 0.111 0.000 0.967 232 D HN 0.262 nan 8.370 nan 0.000 0.464 233 D N -0.374 120.084 120.400 0.097 0.000 2.123 233 D HA -0.186 4.454 4.640 -0.001 0.000 0.196 233 D C 1.912 178.266 176.300 0.090 0.000 0.992 233 D CA 0.733 54.778 54.000 0.074 0.000 0.833 233 D CB -0.521 40.318 40.800 0.065 0.000 0.954 233 D HN 0.309 nan 8.370 nan 0.000 0.455 234 Y N 1.131 121.428 120.300 -0.005 0.000 2.145 234 Y HA -0.156 4.394 4.550 -0.000 0.000 0.286 234 Y C 2.242 178.127 175.900 -0.025 0.000 1.145 234 Y CA 1.385 59.473 58.100 -0.020 0.000 1.148 234 Y CB -0.270 38.175 38.460 -0.026 0.000 0.981 234 Y HN -0.085 nan 8.280 nan 0.000 0.507 235 L N -0.085 121.270 121.223 0.219 0.000 2.141 235 L HA -0.179 4.161 4.340 -0.001 0.000 0.209 235 L C 1.951 178.828 176.870 0.012 0.000 1.094 235 L CA 1.492 56.401 54.840 0.116 0.000 0.763 235 L CB -0.415 41.733 42.059 0.148 0.000 0.908 235 L HN 0.267 nan 8.230 nan 0.000 0.437 236 E N -0.259 119.950 120.200 0.015 0.000 2.502 236 E HA 0.007 4.357 4.350 -0.001 0.000 0.194 236 E C 1.262 177.833 176.600 -0.048 0.000 1.062 236 E CA 0.459 56.853 56.400 -0.011 0.000 0.867 236 E CB 0.150 29.852 29.700 0.003 0.000 0.888 236 E HN 0.537 nan 8.360 nan 0.000 0.510 237 G N 1.982 110.725 108.800 -0.095 0.000 2.136 237 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.242 237 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.242 237 G C 0.039 174.881 174.900 -0.097 0.000 0.989 237 G CA 0.144 45.165 45.100 -0.133 0.000 0.682 237 G HN 0.161 nan 8.290 nan 0.000 0.522 238 K N 0.185 120.548 120.400 -0.063 0.000 2.138 238 K HA 0.434 4.754 4.320 -0.001 0.000 0.251 238 K C 0.385 176.961 176.600 -0.041 0.000 1.015 238 K CA -0.430 55.835 56.287 -0.036 0.000 0.917 238 K CB 0.979 33.474 32.500 -0.009 0.000 1.021 238 K HN 0.269 nan 8.250 nan 0.000 0.485 239 E N 1.509 121.694 120.200 -0.025 0.000 2.313 239 E HA 0.186 4.535 4.350 -0.001 0.000 0.276 239 E C -0.731 175.874 176.600 0.008 0.000 1.031 239 E CA -0.429 55.960 56.400 -0.018 0.000 0.857 239 E CB 1.224 30.914 29.700 -0.017 0.000 1.040 239 E HN 0.356 nan 8.360 nan 0.000 0.408 240 V N -0.193 119.737 119.914 0.027 0.000 3.160 240 V HA 0.525 4.645 4.120 -0.001 0.000 0.310 240 V C -0.080 176.042 176.094 0.047 0.000 1.181 240 V CA -1.150 61.180 62.300 0.050 0.000 1.047 240 V CB 1.528 33.412 31.823 0.101 0.000 1.068 240 V HN 0.702 nan 8.190 nan 0.000 0.441 241 S N 1.153 116.876 115.700 0.038 0.000 2.572 241 S HA 0.494 4.963 4.470 -0.001 0.000 0.279 241 S C 1.415 176.036 174.600 0.035 0.000 1.341 241 S CA 0.087 58.303 58.200 0.027 0.000 1.043 241 S CB 1.095 64.304 63.200 0.016 0.000 0.887 241 S HN 2.003 nan 8.310 nan 0.000 0.516 242 A N 3.086 125.922 122.820 0.027 0.000 1.948 242 A HA -0.225 4.095 4.320 -0.001 0.000 0.220 242 A C 2.172 179.767 177.584 0.018 0.000 1.177 242 A CA 1.972 54.026 52.037 0.027 0.000 0.636 242 A CB -0.983 18.028 19.000 0.018 0.000 0.815 242 A HN 1.051 nan 8.150 nan 0.000 0.449 243 K N -0.665 119.739 120.400 0.007 0.000 2.097 243 K HA -0.074 4.246 4.320 -0.001 0.000 0.206 243 K C 1.595 178.181 176.600 -0.022 0.000 1.049 243 K CA 1.669 57.951 56.287 -0.007 0.000 0.933 243 K CB -0.614 31.879 32.500 -0.011 0.000 0.717 243 K HN 0.180 nan 8.250 nan 0.000 0.442 244 V N 1.678 121.582 119.914 -0.016 0.000 2.270 244 V HA -0.211 3.909 4.120 -0.001 0.000 0.245 244 V C 2.343 178.379 176.094 -0.097 0.000 1.043 244 V CA 2.080 64.350 62.300 -0.050 0.000 1.014 244 V CB -0.351 31.468 31.823 -0.007 0.000 0.645 244 V HN 0.428 nan 8.190 nan 0.000 0.447 245 S N -0.705 114.998 115.700 0.005 0.000 2.370 245 S HA -0.268 4.201 4.470 -0.001 0.000 0.226 245 S C 1.988 176.570 174.600 -0.031 0.000 1.033 245 S CA 1.845 60.071 58.200 0.044 0.000 1.011 245 S CB -0.320 63.013 63.200 0.223 0.000 0.852 245 S HN 0.703 nan 8.310 nan 0.000 0.457 246 E N 1.075 121.267 120.200 -0.014 0.000 2.051 246 E HA -0.145 4.205 4.350 -0.001 0.000 0.192 246 E C 2.184 178.761 176.600 -0.039 0.000 0.991 246 E CA 1.028 57.420 56.400 -0.014 0.000 0.799 246 E CB -0.218 29.479 29.700 -0.005 0.000 0.748 246 E HN 0.481 nan 8.360 nan 0.000 0.449 247 A N 1.105 123.886 122.820 -0.065 0.000 1.898 247 A HA -0.118 4.201 4.320 -0.001 0.000 0.216 247 A C 2.230 179.755 177.584 -0.099 0.000 1.181 247 A CA 0.975 52.968 52.037 -0.072 0.000 0.620 247 A CB -0.590 18.363 19.000 -0.079 0.000 0.819 247 A HN 0.280 nan 8.150 nan 0.000 0.442 248 L N -0.744 120.366 121.223 -0.187 0.000 2.056 248 L HA -0.182 4.158 4.340 -0.001 0.000 0.207 248 L C 2.534 179.324 176.870 -0.134 0.000 1.078 248 L CA 1.608 56.302 54.840 -0.244 0.000 0.749 248 L CB -0.662 41.054 42.059 -0.572 0.000 0.901 248 L HN 0.469 nan 8.230 nan 0.000 0.433 249 E N -0.131 119.997 120.200 -0.120 0.000 2.204 249 E HA -0.232 4.117 4.350 -0.001 0.000 0.195 249 E C 2.082 178.732 176.600 0.083 0.000 0.990 249 E CA 0.820 57.223 56.400 0.005 0.000 0.821 249 E CB 0.063 29.778 29.700 0.026 0.000 0.750 249 E HN 0.331 nan 8.360 nan 0.000 0.477 250 K N 0.801 121.225 120.400 0.040 0.000 2.044 250 K HA -0.106 4.213 4.320 -0.001 0.000 0.204 250 K C 2.262 178.899 176.600 0.063 0.000 1.049 250 K CA 0.667 56.985 56.287 0.051 0.000 0.945 250 K CB 0.113 32.626 32.500 0.021 0.000 0.724 250 K HN -0.140 nan 8.250 nan 0.000 0.440 251 R N 0.205 120.731 120.500 0.043 0.000 2.081 251 R HA -0.183 4.157 4.340 -0.001 0.000 0.235 251 R C 2.095 178.438 176.300 0.072 0.000 1.131 251 R CA 1.630 57.753 56.100 0.039 0.000 0.960 251 R CB -1.027 29.279 30.300 0.010 0.000 0.856 251 R HN 0.300 nan 8.270 nan 0.000 0.436 252 Y N 0.372 120.654 120.300 -0.030 0.000 2.128 252 Y HA -0.206 4.343 4.550 -0.000 0.000 0.284 252 Y C 2.236 178.144 175.900 0.013 0.000 1.154 252 Y CA 2.323 60.413 58.100 -0.017 0.000 1.149 252 Y CB -0.432 38.020 38.460 -0.013 0.000 0.976 252 Y HN 0.106 nan 8.280 nan 0.000 0.505 253 S N 0.607 116.395 115.700 0.147 0.000 2.368 253 S HA -0.247 4.223 4.470 -0.001 0.000 0.225 253 S C 2.001 176.639 174.600 0.064 0.000 1.030 253 S CA 1.734 59.989 58.200 0.093 0.000 0.999 253 S CB -0.566 62.717 63.200 0.139 0.000 0.844 253 S HN 0.717 nan 8.310 nan 0.000 0.459 254 M N 1.468 121.108 119.600 0.066 0.000 2.557 254 M HA 0.047 4.526 4.480 -0.001 0.000 0.259 254 M C 1.277 177.649 176.300 0.120 0.000 1.086 254 M CA 1.467 56.823 55.300 0.093 0.000 1.096 254 M CB -0.640 32.001 32.600 0.069 0.000 1.424 254 M HN 0.246 nan 8.290 nan 0.000 0.488 255 T N -3.662 110.880 114.554 -0.020 0.000 3.129 255 T HA 0.225 4.575 4.350 -0.001 0.000 0.267 255 T C 1.109 175.587 174.700 -0.369 0.000 1.018 255 T CA 0.041 62.027 62.100 -0.191 0.000 0.903 255 T CB 0.155 68.873 68.868 -0.250 0.000 1.067 255 T HN 0.363 nan 8.240 nan 0.000 0.549 256 E N 2.686 122.751 120.200 -0.226 0.000 2.209 256 E HA -0.249 4.101 4.350 -0.001 0.000 0.196 256 E C 2.013 178.320 176.600 -0.488 0.000 0.993 256 E CA 1.653 57.830 56.400 -0.372 0.000 0.819 256 E CB -0.480 29.100 29.700 -0.199 0.000 0.745 256 E HN 0.855 nan 8.360 nan 0.000 0.477 257 H N -0.139 118.802 119.070 -0.216 0.000 2.489 257 H HA -0.002 4.553 4.556 -0.000 0.000 0.293 257 H C 1.290 176.520 175.328 -0.164 0.000 1.066 257 H CA 1.287 57.263 56.048 -0.121 0.000 1.305 257 H CB -0.103 29.764 29.762 0.175 0.000 1.386 257 H HN 0.148 nan 8.280 nan 0.000 0.551 258 K N 0.726 120.695 120.400 -0.717 0.000 2.366 258 K HA 0.071 4.391 4.320 -0.001 0.000 0.198 258 K C 1.510 178.021 176.600 -0.147 0.000 1.044 258 K CA 0.311 56.317 56.287 -0.468 0.000 0.973 258 K CB 0.344 32.425 32.500 -0.698 0.000 0.767 258 K HN 0.331 nan 8.250 nan 0.000 0.475 259 R N 0.142 120.499 120.500 -0.237 0.000 2.509 259 R HA 0.149 4.489 4.340 -0.001 0.000 0.300 259 R C 0.183 176.354 176.300 -0.215 0.000 0.985 259 R CA 0.003 56.012 56.100 -0.151 0.000 1.092 259 R CB 0.606 30.806 30.300 -0.166 0.000 1.237 259 R HN 0.021 nan 8.270 nan 0.000 0.546 260 Q N 0.192 119.820 119.800 -0.285 0.000 2.496 260 Q HA 0.362 4.702 4.340 -0.001 0.000 0.286 260 Q C -0.326 175.650 176.000 -0.040 0.000 1.103 260 Q CA -0.921 54.708 55.803 -0.290 0.000 0.813 260 Q CB 2.460 30.716 28.738 -0.804 0.000 1.444 260 Q HN -0.125 nan 8.270 nan 0.000 0.443 261 V N 2.092 122.046 119.914 0.068 0.000 3.051 261 V HA 0.142 4.261 4.120 -0.001 0.000 0.306 261 V C -1.953 174.297 176.094 0.260 0.000 1.083 261 V CA -1.129 61.270 62.300 0.166 0.000 1.104 261 V CB 0.453 32.372 31.823 0.161 0.000 1.027 261 V HN 0.650 nan 8.190 nan 0.000 0.483 262 P HA 0.041 nan 4.420 nan 0.000 0.263 262 P C -0.529 176.935 177.300 0.273 0.000 1.168 262 P CA 0.332 63.584 63.100 0.253 0.000 0.759 262 P CB 0.245 32.051 31.700 0.178 0.000 0.782 263 A N 2.828 125.790 122.820 0.236 0.000 2.425 263 A HA 0.506 4.825 4.320 -0.001 0.000 0.249 263 A C 0.520 178.083 177.584 -0.036 0.000 1.084 263 A CA 0.284 52.376 52.037 0.091 0.000 0.781 263 A CB -0.103 18.737 19.000 -0.267 0.000 1.019 263 A HN 0.572 nan 8.150 nan 0.000 0.490 264 S N 1.866 117.588 115.700 0.037 0.000 2.627 264 S HA 0.467 4.937 4.470 -0.001 0.000 0.283 264 S C 0.779 175.428 174.600 0.081 0.000 1.127 264 S CA -0.113 58.118 58.200 0.052 0.000 0.863 264 S CB 1.094 64.428 63.200 0.224 0.000 1.121 264 S HN 1.037 nan 8.310 nan 0.000 0.479 265 M N -0.198 119.333 119.600 -0.114 0.000 2.539 265 M HA 0.165 4.645 4.480 -0.001 0.000 0.261 265 M C 0.125 176.267 176.300 -0.263 0.000 1.069 265 M CA 1.499 56.690 55.300 -0.182 0.000 1.081 265 M CB -1.048 31.277 32.600 -0.458 0.000 1.412 265 M HN 0.577 nan 8.290 nan 0.000 0.482 266 F N 0.485 120.528 119.950 0.155 0.000 2.727 266 F HA 0.275 4.802 4.527 -0.001 0.000 0.302 266 F C 0.252 176.118 175.800 0.111 0.000 1.097 266 F CA -0.537 57.527 58.000 0.107 0.000 1.330 266 F CB -0.043 39.011 39.000 0.089 0.000 1.084 266 F HN 0.075 nan 8.300 nan 0.000 0.578 267 D N 0.656 121.227 120.400 0.285 0.000 2.210 267 D HA 0.103 4.743 4.640 -0.001 0.000 0.249 267 D C 0.412 176.616 176.300 -0.160 0.000 1.078 267 D CA 0.044 54.165 54.000 0.202 0.000 0.875 267 D CB 1.454 42.437 40.800 0.304 0.000 1.175 267 D HN 0.108 nan 8.370 nan 0.000 0.440 268 D N 1.210 121.507 120.400 -0.173 0.000 2.392 268 D HA -0.034 4.606 4.640 -0.001 0.000 0.206 268 D C 2.079 178.165 176.300 -0.357 0.000 1.046 268 D CA 0.000 53.782 54.000 -0.364 0.000 0.865 268 D CB 0.198 40.909 40.800 -0.147 0.000 0.969 268 D HN 0.659 nan 8.370 nan 0.000 0.509 269 W N 1.813 123.052 121.300 -0.103 0.000 2.341 269 W HA -0.150 4.510 4.660 -0.001 0.000 0.283 269 W C 1.465 177.999 176.519 0.024 0.000 1.215 269 W CA 0.505 57.846 57.345 -0.006 0.000 1.211 269 W CB -1.238 28.275 29.460 0.089 0.000 1.131 269 W HN 0.156 nan 8.180 nan 0.000 0.552 270 W N 2.136 123.086 121.300 -0.582 0.000 2.812 270 W HA 0.280 4.940 4.660 -0.000 0.000 0.263 270 W C 0.629 176.996 176.519 -0.254 0.000 1.284 270 W CA -0.223 56.755 57.345 -0.610 0.000 1.430 270 W CB -0.889 27.783 29.460 -1.313 0.000 1.088 270 W HN -0.281 nan 8.180 nan 0.000 0.623 271 K N 0.000 119.872 120.400 -0.880 0.000 2.780 271 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 271 K CA 0.000 55.866 56.287 -0.701 0.000 0.838 271 K CB 0.000 31.966 32.500 -0.890 0.000 1.064 271 K HN 0.000 nan 8.250 nan 0.000 0.543