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 3lbc_1_A DATA FIRST_RESID 4 DATA SEQUENCE NLRGVMAALL TPFDQQQALD KASLRRLVQF NIQQGIDGLY VGGSTGEAFV DATA SEQUENCE QSLSEREQVL EIVAEEAKGK IKLIAHVGCV STAESQQLAA SAKRYGFDAV DATA SEQUENCE SAVTPFYYPF SFEEHCDHYR AIIDSADGLP MVVYNIPALS GVKLTLDQIN DATA SEQUENCE TLVTLPGVGA LKQTSGDLYQ MEQIRREHPD LVLYNGYDEI FASGLLAGAD DATA SEQUENCE GGIGSTYNIM GWRYQGIVKA LKEGDIQTAQ KLQTECNKVI DLLIKTGVFR DATA SEQUENCE GLKTVLHYMD VVSVPLCRKP FGPVDEKYLP ELKALAQQLM QER 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.551 175.510 0.069 0.000 1.280 4 N CA 0.000 53.077 53.050 0.044 0.000 0.885 4 N CB 0.000 38.510 38.487 0.037 0.000 1.341 5 L N 1.979 123.250 121.223 0.079 0.000 2.592 5 L HA 0.297 4.637 4.340 0.000 0.000 0.227 5 L C 0.966 177.940 176.870 0.173 0.000 1.127 5 L CA 0.031 54.960 54.840 0.148 0.000 0.884 5 L CB 0.002 42.167 42.059 0.178 0.000 1.065 5 L HN 0.190 nan 8.230 nan 0.000 0.457 6 R N 0.845 121.389 120.500 0.072 0.000 2.590 6 R HA 0.482 4.822 4.340 0.000 0.000 0.274 6 R C 0.391 176.780 176.300 0.148 0.000 1.061 6 R CA 0.574 56.702 56.100 0.046 0.000 1.081 6 R CB 0.486 30.787 30.300 0.002 0.000 0.984 6 R HN 0.185 nan 8.270 nan 0.000 0.448 7 G N 0.103 109.029 108.800 0.211 0.000 2.362 7 G HA2 0.052 4.012 3.960 0.000 0.000 0.288 7 G HA3 0.052 4.012 3.960 0.000 0.000 0.288 7 G C -1.712 173.366 174.900 0.297 0.000 1.305 7 G CA -1.019 44.214 45.100 0.222 0.000 0.910 7 G HN 0.386 nan 8.290 nan 0.000 0.518 8 V N 1.345 121.391 119.914 0.220 0.000 2.328 8 V HA 0.673 4.793 4.120 0.000 0.000 0.278 8 V C 0.322 176.533 176.094 0.196 0.000 1.021 8 V CA -0.015 62.409 62.300 0.207 0.000 0.838 8 V CB 0.851 32.695 31.823 0.035 0.000 0.999 8 V HN 0.617 nan 8.190 nan 0.000 0.447 9 M N 4.099 123.840 119.600 0.235 0.000 2.326 9 M HA 0.674 5.154 4.480 0.000 0.000 0.306 9 M C -0.065 176.271 176.300 0.059 0.000 1.054 9 M CA -0.512 54.860 55.300 0.119 0.000 0.922 9 M CB 2.239 34.837 32.600 -0.004 0.000 1.632 9 M HN 0.591 nan 8.290 nan 0.000 0.436 10 A N 2.266 125.133 122.820 0.079 0.000 2.401 10 A HA 0.688 5.008 4.320 0.000 0.000 0.259 10 A C 0.236 177.748 177.584 -0.120 0.000 1.103 10 A CA -0.488 51.521 52.037 -0.047 0.000 0.789 10 A CB 0.233 19.271 19.000 0.064 0.000 1.035 10 A HN 0.910 nan 8.150 nan 0.000 0.491 11 A N 2.825 125.501 122.820 -0.240 0.000 2.376 11 A HA 0.487 4.807 4.320 0.000 0.000 0.298 11 A C 0.014 177.534 177.584 -0.107 0.000 1.271 11 A CA -0.355 51.603 52.037 -0.133 0.000 0.926 11 A CB -0.389 18.479 19.000 -0.220 0.000 1.141 11 A HN 1.083 nan 8.150 nan 0.000 0.539 12 L N 3.401 124.586 121.223 -0.064 0.000 2.453 12 L HA 0.328 4.668 4.340 0.000 0.000 0.272 12 L C -0.062 176.711 176.870 -0.162 0.000 1.182 12 L CA 0.417 55.205 54.840 -0.085 0.000 0.858 12 L CB 0.325 42.351 42.059 -0.055 0.000 1.120 12 L HN 0.629 nan 8.230 nan 0.000 0.474 13 L N 3.627 124.745 121.223 -0.175 0.000 2.439 13 L HA 0.439 4.779 4.340 0.000 0.000 0.259 13 L C 0.252 176.955 176.870 -0.278 0.000 1.129 13 L CA -0.397 54.288 54.840 -0.259 0.000 0.803 13 L CB 1.044 42.976 42.059 -0.213 0.000 1.161 13 L HN 0.553 nan 8.230 nan 0.000 0.462 14 T N 1.938 116.256 114.554 -0.394 0.000 2.842 14 T HA 0.348 4.698 4.350 0.000 0.000 0.308 14 T C -2.500 171.689 174.700 -0.851 0.000 1.041 14 T CA -1.227 60.547 62.100 -0.543 0.000 0.964 14 T CB 1.280 69.808 68.868 -0.567 0.000 0.972 14 T HN 0.224 nan 8.240 nan 0.000 0.460 15 P HA 0.397 nan 4.420 nan 0.000 0.271 15 P C -0.899 176.068 177.300 -0.555 0.000 1.216 15 P CA -0.286 62.538 63.100 -0.459 0.000 0.771 15 P CB 0.382 31.944 31.700 -0.230 0.000 0.864 16 F N 0.931 120.855 119.950 -0.044 0.000 2.579 16 F HA 0.363 4.890 4.527 0.000 0.000 0.324 16 F C 0.828 176.608 175.800 -0.033 0.000 1.058 16 F CA -0.683 57.298 58.000 -0.031 0.000 0.944 16 F CB 0.837 39.824 39.000 -0.022 0.000 1.245 16 F HN 0.265 nan 8.300 nan 0.000 0.477 17 D N -0.432 120.082 120.400 0.191 0.000 2.511 17 D HA 0.127 4.767 4.640 0.000 0.000 0.276 17 D C 0.733 177.074 176.300 0.068 0.000 1.220 17 D CA -0.347 53.706 54.000 0.087 0.000 1.077 17 D CB 0.364 41.200 40.800 0.060 0.000 1.126 17 D HN 0.313 nan 8.370 nan 0.000 0.583 18 Q N -1.220 118.599 119.800 0.032 0.000 2.291 18 Q HA -0.131 4.209 4.340 0.000 0.000 0.206 18 Q C 1.003 177.010 176.000 0.011 0.000 0.976 18 Q CA 1.296 57.109 55.803 0.016 0.000 0.875 18 Q CB -0.151 28.591 28.738 0.007 0.000 0.927 18 Q HN 0.501 nan 8.270 nan 0.000 0.450 19 Q N -0.283 119.525 119.800 0.013 0.000 2.222 19 Q HA 0.114 4.454 4.340 0.000 0.000 0.206 19 Q C -0.234 175.751 176.000 -0.025 0.000 0.877 19 Q CA -0.024 55.778 55.803 -0.003 0.000 0.958 19 Q CB 0.572 29.311 28.738 0.002 0.000 1.075 19 Q HN 0.191 nan 8.270 nan 0.000 0.483 20 Q N -2.363 117.419 119.800 -0.030 0.000 2.460 20 Q HA -0.228 4.112 4.340 0.000 0.000 0.248 20 Q C -0.399 175.511 176.000 -0.150 0.000 0.847 20 Q CA 0.752 56.466 55.803 -0.148 0.000 1.214 20 Q CB -1.886 26.724 28.738 -0.213 0.000 1.523 20 Q HN 0.433 nan 8.270 nan 0.000 0.602 21 A N 0.622 123.464 122.820 0.036 0.000 2.279 21 A HA 0.616 4.937 4.320 0.000 0.000 0.303 21 A C 0.049 177.808 177.584 0.291 0.000 1.108 21 A CA -0.519 51.582 52.037 0.106 0.000 0.830 21 A CB 0.633 19.670 19.000 0.062 0.000 1.106 21 A HN 0.257 nan 8.150 nan 0.000 0.493 22 L N 0.906 122.297 121.223 0.280 0.000 2.540 22 L HA 0.133 4.473 4.340 0.000 0.000 0.276 22 L C -0.120 176.804 176.870 0.090 0.000 1.212 22 L CA 0.469 55.434 54.840 0.209 0.000 0.893 22 L CB 0.163 42.285 42.059 0.106 0.000 1.138 22 L HN 0.635 nan 8.230 nan 0.000 0.491 23 D N 4.265 124.679 120.400 0.022 0.000 2.500 23 D HA 0.127 4.767 4.640 0.000 0.000 0.219 23 D C 0.831 177.110 176.300 -0.035 0.000 1.137 23 D CA -0.152 53.847 54.000 -0.002 0.000 0.946 23 D CB 0.582 41.372 40.800 -0.016 0.000 1.022 23 D HN 0.632 nan 8.370 nan 0.000 0.518 24 K N 1.772 122.160 120.400 -0.020 0.000 2.044 24 K HA -0.184 4.136 4.320 0.000 0.000 0.210 24 K C 1.879 178.460 176.600 -0.032 0.000 1.049 24 K CA 1.520 57.789 56.287 -0.030 0.000 0.927 24 K CB -0.005 32.483 32.500 -0.020 0.000 0.713 24 K HN 0.398 nan 8.250 nan 0.000 0.443 25 A N 1.124 123.931 122.820 -0.022 0.000 1.908 25 A HA -0.169 4.151 4.320 0.000 0.000 0.218 25 A C 2.236 179.804 177.584 -0.026 0.000 1.181 25 A CA 1.961 53.987 52.037 -0.019 0.000 0.627 25 A CB -0.526 18.468 19.000 -0.010 0.000 0.818 25 A HN 0.196 nan 8.150 nan 0.000 0.445 26 S N -0.760 114.919 115.700 -0.035 0.000 2.406 26 S HA -0.068 4.402 4.470 0.000 0.000 0.228 26 S C 1.806 176.368 174.600 -0.063 0.000 1.020 26 S CA 1.134 59.304 58.200 -0.049 0.000 0.965 26 S CB -0.316 62.849 63.200 -0.058 0.000 0.798 26 S HN 0.502 nan 8.310 nan 0.000 0.488 27 L N 2.391 123.569 121.223 -0.074 0.000 2.017 27 L HA -0.012 4.328 4.340 0.000 0.000 0.208 27 L C 2.171 179.013 176.870 -0.046 0.000 1.073 27 L CA 1.720 56.511 54.840 -0.081 0.000 0.745 27 L CB -0.472 41.532 42.059 -0.092 0.000 0.894 27 L HN 0.107 nan 8.230 nan 0.000 0.432 28 R N -0.741 119.738 120.500 -0.036 0.000 2.081 28 R HA -0.119 4.221 4.340 0.000 0.000 0.235 28 R C 2.393 178.693 176.300 0.000 0.000 1.131 28 R CA 1.549 57.636 56.100 -0.020 0.000 0.960 28 R CB -0.430 29.858 30.300 -0.020 0.000 0.856 28 R HN 0.398 nan 8.270 nan 0.000 0.436 29 R N 0.460 120.960 120.500 -0.001 0.000 2.096 29 R HA -0.122 4.218 4.340 0.000 0.000 0.235 29 R C 2.281 178.616 176.300 0.059 0.000 1.127 29 R CA 1.024 57.137 56.100 0.022 0.000 0.968 29 R CB -0.361 29.936 30.300 -0.005 0.000 0.861 29 R HN 0.107 nan 8.270 nan 0.000 0.440 30 L N 0.581 121.820 121.223 0.027 0.000 2.093 30 L HA -0.103 4.237 4.340 0.000 0.000 0.208 30 L C 1.998 178.940 176.870 0.121 0.000 1.085 30 L CA 1.431 56.312 54.840 0.070 0.000 0.755 30 L CB -0.221 41.835 42.059 -0.004 0.000 0.904 30 L HN -0.114 nan 8.230 nan 0.000 0.435 31 V N -0.473 119.475 119.914 0.057 0.000 2.295 31 V HA -0.275 3.845 4.120 0.000 0.000 0.246 31 V C 2.668 178.799 176.094 0.063 0.000 1.049 31 V CA 1.686 64.012 62.300 0.043 0.000 1.024 31 V CB -0.666 31.159 31.823 0.003 0.000 0.648 31 V HN 0.489 nan 8.190 nan 0.000 0.447 32 Q N -1.028 118.813 119.800 0.069 0.000 2.124 32 Q HA -0.191 4.149 4.340 0.000 0.000 0.202 32 Q C 2.062 178.129 176.000 0.112 0.000 0.977 32 Q CA 1.723 57.567 55.803 0.069 0.000 0.850 32 Q CB -0.617 28.158 28.738 0.062 0.000 0.901 32 Q HN 0.670 nan 8.270 nan 0.000 0.429 33 F N 2.132 122.089 119.950 0.012 0.000 2.134 33 F HA -0.159 4.369 4.527 0.000 0.000 0.299 33 F C 1.843 177.673 175.800 0.050 0.000 1.097 33 F CA 1.183 59.201 58.000 0.031 0.000 1.264 33 F CB -0.201 38.819 39.000 0.034 0.000 1.001 33 F HN 0.097 nan 8.300 nan 0.000 0.479 34 N N 0.786 119.536 118.700 0.083 0.000 2.142 34 N HA -0.164 4.576 4.740 0.000 0.000 0.186 34 N C 2.105 177.590 175.510 -0.043 0.000 1.023 34 N CA 1.852 54.903 53.050 0.001 0.000 0.852 34 N CB -0.341 38.189 38.487 0.073 0.000 0.998 34 N HN 0.357 nan 8.380 nan 0.000 0.424 35 I N 1.408 121.967 120.570 -0.019 0.000 2.286 35 I HA -0.235 3.935 4.170 0.000 0.000 0.248 35 I C 2.315 178.401 176.117 -0.052 0.000 1.115 35 I CA 0.954 62.239 61.300 -0.024 0.000 1.392 35 I CB -0.152 37.841 38.000 -0.012 0.000 1.065 35 I HN 0.082 nan 8.210 nan 0.000 0.418 36 Q N 0.712 120.461 119.800 -0.086 0.000 2.224 36 Q HA -0.202 4.138 4.340 0.000 0.000 0.203 36 Q C 1.940 177.845 176.000 -0.158 0.000 0.970 36 Q CA 1.199 56.934 55.803 -0.114 0.000 0.865 36 Q CB -0.172 28.498 28.738 -0.113 0.000 0.922 36 Q HN 0.714 nan 8.270 nan 0.000 0.445 37 Q N -1.198 118.475 119.800 -0.212 0.000 2.365 37 Q HA 0.235 4.575 4.340 0.000 0.000 0.203 37 Q C 0.545 176.539 176.000 -0.010 0.000 0.929 37 Q CA 0.585 56.308 55.803 -0.133 0.000 0.948 37 Q CB 0.233 28.894 28.738 -0.128 0.000 1.043 37 Q HN 0.225 nan 8.270 nan 0.000 0.505 38 G N 1.324 110.109 108.800 -0.025 0.000 2.149 38 G HA2 -0.269 3.691 3.960 0.000 0.000 0.235 38 G HA3 -0.269 3.691 3.960 0.000 0.000 0.235 38 G C -0.149 174.767 174.900 0.026 0.000 1.018 38 G CA 0.031 45.135 45.100 0.007 0.000 0.728 38 G HN 0.432 nan 8.290 nan 0.000 0.508 39 I N 0.790 121.374 120.570 0.023 0.000 2.754 39 I HA 0.282 4.453 4.170 0.000 0.000 0.285 39 I C 1.222 177.364 176.117 0.043 0.000 1.166 39 I CA -0.323 61.002 61.300 0.041 0.000 1.417 39 I CB 0.694 38.725 38.000 0.051 0.000 1.382 39 I HN 0.141 nan 8.210 nan 0.000 0.588 40 D N 4.681 125.118 120.400 0.061 0.000 2.277 40 D HA 0.160 4.800 4.640 0.000 0.000 0.208 40 D C 0.606 176.942 176.300 0.060 0.000 0.962 40 D CA 1.002 55.041 54.000 0.065 0.000 0.865 40 D CB 0.219 41.074 40.800 0.091 0.000 0.939 40 D HN 0.672 nan 8.370 nan 0.000 0.510 41 G N -0.782 108.055 108.800 0.061 0.000 2.430 41 G HA2 0.496 4.456 3.960 0.000 0.000 0.300 41 G HA3 0.496 4.456 3.960 0.000 0.000 0.300 41 G C -1.971 172.958 174.900 0.048 0.000 1.330 41 G CA -0.822 44.307 45.100 0.049 0.000 0.813 41 G HN 0.027 nan 8.290 nan 0.000 0.487 42 L N -0.114 121.136 121.223 0.045 0.000 2.381 42 L HA 0.519 4.859 4.340 0.000 0.000 0.268 42 L C -1.441 175.485 176.870 0.093 0.000 0.997 42 L CA -0.994 53.878 54.840 0.053 0.000 0.818 42 L CB 2.644 44.724 42.059 0.035 0.000 1.310 42 L HN 0.631 nan 8.230 nan 0.000 0.416 43 Y N 2.972 123.223 120.300 -0.083 0.000 2.369 43 Y HA 0.553 5.103 4.550 0.000 0.000 0.337 43 Y C -0.671 175.188 175.900 -0.068 0.000 0.961 43 Y CA -0.617 57.419 58.100 -0.107 0.000 1.186 43 Y CB 1.139 39.454 38.460 -0.242 0.000 1.139 43 Y HN 0.201 nan 8.280 nan 0.000 0.494 44 V N 5.154 124.938 119.914 -0.216 0.000 2.483 44 V HA 0.592 4.713 4.120 0.000 0.000 0.295 44 V C 0.727 176.672 176.094 -0.250 0.000 1.035 44 V CA -0.207 62.005 62.300 -0.147 0.000 0.896 44 V CB 1.154 33.004 31.823 0.045 0.000 0.986 44 V HN 1.011 nan 8.190 nan 0.000 0.447 45 G N 3.044 111.740 108.800 -0.174 0.000 2.136 45 G HA2 -0.128 3.832 3.960 0.000 0.000 0.242 45 G HA3 -0.128 3.832 3.960 0.000 0.000 0.242 45 G C 0.460 175.309 174.900 -0.085 0.000 0.989 45 G CA 0.149 45.162 45.100 -0.145 0.000 0.682 45 G HN 1.330 nan 8.290 nan 0.000 0.522 46 G N -0.612 108.103 108.800 -0.142 0.000 2.543 46 G HA2 0.569 4.529 3.960 0.000 0.000 0.267 46 G HA3 0.569 4.529 3.960 0.000 0.000 0.267 46 G C 1.312 176.101 174.900 -0.186 0.000 1.406 46 G CA 0.938 45.943 45.100 -0.157 0.000 1.048 46 G HN 0.616 nan 8.290 nan 0.000 0.548 47 S N -0.647 115.055 115.700 0.003 0.000 2.365 47 S HA -0.168 4.302 4.470 0.000 0.000 0.225 47 S C 2.508 177.018 174.600 -0.149 0.000 1.039 47 S CA 2.061 60.341 58.200 0.133 0.000 1.033 47 S CB -0.553 62.854 63.200 0.345 0.000 0.887 47 S HN 0.605 nan 8.310 nan 0.000 0.447 48 T N 1.252 115.620 114.554 -0.310 0.000 2.881 48 T HA -0.031 4.319 4.350 0.000 0.000 0.270 48 T C 1.766 176.007 174.700 -0.766 0.000 1.068 48 T CA 1.222 62.800 62.100 -0.869 0.000 1.131 48 T CB -0.491 68.134 68.868 -0.405 0.000 0.871 48 T HN 0.556 nan 8.240 nan 0.000 0.479 49 G N 0.369 108.925 108.800 -0.408 0.000 3.026 49 G HA2 0.118 4.078 3.960 0.000 0.000 0.208 49 G HA3 0.118 4.078 3.960 0.000 0.000 0.208 49 G C 0.224 174.987 174.900 -0.228 0.000 1.169 49 G CA -0.147 44.769 45.100 -0.307 0.000 0.788 49 G HN 0.572 nan 8.290 nan 0.000 0.533 50 E N -1.570 118.489 120.200 -0.235 0.000 2.586 50 E HA -0.300 4.050 4.350 0.000 0.000 0.259 50 E C 1.728 178.342 176.600 0.025 0.000 1.107 50 E CA 0.070 56.484 56.400 0.023 0.000 0.754 50 E CB -1.346 28.479 29.700 0.207 0.000 1.335 50 E HN 0.518 nan 8.360 nan 0.000 0.411 51 A N -0.248 122.459 122.820 -0.188 0.000 1.978 51 A HA -0.138 4.182 4.320 0.000 0.000 0.220 51 A C 1.415 178.863 177.584 -0.228 0.000 1.170 51 A CA 1.374 53.247 52.037 -0.274 0.000 0.636 51 A CB -0.341 18.380 19.000 -0.465 0.000 0.810 51 A HN 0.309 nan 8.150 nan 0.000 0.448 52 F N -0.608 119.457 119.950 0.192 0.000 2.802 52 F HA 0.105 4.632 4.527 0.000 0.000 0.300 52 F C 1.455 177.347 175.800 0.154 0.000 1.168 52 F CA 0.619 58.739 58.000 0.198 0.000 1.433 52 F CB -0.019 39.113 39.000 0.219 0.000 1.115 52 F HN 0.143 nan 8.300 nan 0.000 0.582 53 V N -3.137 116.921 119.914 0.240 0.000 3.070 53 V HA 0.362 4.482 4.120 0.000 0.000 0.345 53 V C -0.052 176.103 176.094 0.102 0.000 1.403 53 V CA -0.319 62.080 62.300 0.165 0.000 1.155 53 V CB -0.668 31.257 31.823 0.171 0.000 1.140 53 V HN 0.108 nan 8.190 nan 0.000 0.505 54 Q N 1.168 121.031 119.800 0.105 0.000 2.387 54 Q HA 0.669 5.010 4.340 0.000 0.000 0.273 54 Q C -0.030 176.009 176.000 0.065 0.000 1.089 54 Q CA -0.313 55.536 55.803 0.077 0.000 0.824 54 Q CB 2.656 31.444 28.738 0.082 0.000 1.367 54 Q HN 0.639 nan 8.270 nan 0.000 0.443 55 S N 0.352 116.081 115.700 0.048 0.000 2.681 55 S HA 0.302 4.772 4.470 0.000 0.000 0.270 55 S C 1.076 175.696 174.600 0.033 0.000 1.209 55 S CA -0.666 57.557 58.200 0.040 0.000 0.988 55 S CB 0.478 63.695 63.200 0.028 0.000 1.006 55 S HN 0.699 nan 8.310 nan 0.000 0.558 56 L N 1.164 122.402 121.223 0.026 0.000 2.012 56 L HA -0.146 4.194 4.340 0.000 0.000 0.210 56 L C 3.096 179.976 176.870 0.017 0.000 1.073 56 L CA 1.868 56.717 54.840 0.015 0.000 0.748 56 L CB -0.835 41.228 42.059 0.007 0.000 0.891 56 L HN 1.002 nan 8.230 nan 0.000 0.431 57 S N -0.933 114.779 115.700 0.021 0.000 2.382 57 S HA -0.216 4.254 4.470 0.000 0.000 0.228 57 S C 1.658 176.277 174.600 0.031 0.000 1.027 57 S CA 1.247 59.463 58.200 0.028 0.000 0.991 57 S CB -0.415 62.800 63.200 0.025 0.000 0.823 57 S HN 0.484 nan 8.310 nan 0.000 0.469 58 E N 1.242 121.462 120.200 0.032 0.000 2.106 58 E HA -0.045 4.305 4.350 0.000 0.000 0.192 58 E C 2.495 179.113 176.600 0.030 0.000 0.984 58 E CA 0.819 57.243 56.400 0.041 0.000 0.806 58 E CB -0.133 29.603 29.700 0.061 0.000 0.750 58 E HN 0.539 nan 8.360 nan 0.000 0.458 59 R N 0.926 121.436 120.500 0.017 0.000 2.075 59 R HA -0.117 4.223 4.340 0.000 0.000 0.232 59 R C 2.201 178.499 176.300 -0.004 0.000 1.126 59 R CA 1.221 57.315 56.100 -0.011 0.000 0.963 59 R CB -0.110 30.171 30.300 -0.032 0.000 0.858 59 R HN 0.226 nan 8.270 nan 0.000 0.435 60 E N 0.592 120.808 120.200 0.028 0.000 2.077 60 E HA -0.264 4.086 4.350 0.000 0.000 0.193 60 E C 2.069 178.709 176.600 0.066 0.000 0.989 60 E CA 0.997 57.458 56.400 0.101 0.000 0.800 60 E CB -0.052 29.724 29.700 0.128 0.000 0.746 60 E HN 0.360 nan 8.360 nan 0.000 0.452 61 Q N 0.880 120.692 119.800 0.019 0.000 2.096 61 Q HA -0.176 4.164 4.340 0.000 0.000 0.204 61 Q C 2.270 178.234 176.000 -0.060 0.000 0.982 61 Q CA 1.481 57.266 55.803 -0.029 0.000 0.850 61 Q CB 0.104 28.839 28.738 -0.005 0.000 0.901 61 Q HN 0.131 nan 8.270 nan 0.000 0.422 62 V N 1.053 120.947 119.914 -0.034 0.000 2.343 62 V HA -0.284 3.836 4.120 0.000 0.000 0.247 62 V C 2.355 178.439 176.094 -0.016 0.000 1.051 62 V CA 1.560 63.836 62.300 -0.040 0.000 1.036 62 V CB -0.530 31.266 31.823 -0.046 0.000 0.654 62 V HN 0.403 nan 8.190 nan 0.000 0.451 63 L N -0.150 121.075 121.223 0.004 0.000 2.012 63 L HA -0.247 4.094 4.340 0.000 0.000 0.210 63 L C 2.604 179.524 176.870 0.083 0.000 1.073 63 L CA 2.252 57.167 54.840 0.125 0.000 0.748 63 L CB -0.636 41.454 42.059 0.051 0.000 0.891 63 L HN 0.445 nan 8.230 nan 0.000 0.431 64 E N 0.799 120.774 120.200 -0.375 0.000 2.051 64 E HA -0.228 4.122 4.350 0.000 0.000 0.192 64 E C 2.306 178.713 176.600 -0.322 0.000 0.991 64 E CA 1.270 57.194 56.400 -0.794 0.000 0.799 64 E CB -0.031 29.102 29.700 -0.945 0.000 0.748 64 E HN 0.448 nan 8.360 nan 0.000 0.449 65 I N 0.428 120.886 120.570 -0.186 0.000 2.226 65 I HA -0.243 3.927 4.170 0.000 0.000 0.245 65 I C 2.361 178.428 176.117 -0.084 0.000 1.100 65 I CA 0.661 61.892 61.300 -0.114 0.000 1.374 65 I CB -0.126 37.826 38.000 -0.081 0.000 1.057 65 I HN 0.080 nan 8.210 nan 0.000 0.413 66 V N 1.096 120.983 119.914 -0.045 0.000 2.407 66 V HA -0.295 3.825 4.120 0.000 0.000 0.248 66 V C 2.717 178.740 176.094 -0.118 0.000 1.055 66 V CA 1.949 64.226 62.300 -0.038 0.000 1.049 66 V CB -1.039 30.811 31.823 0.047 0.000 0.662 66 V HN 0.493 nan 8.190 nan 0.000 0.455 67 A N -0.053 122.676 122.820 -0.151 0.000 1.902 67 A HA -0.247 4.073 4.320 0.000 0.000 0.217 67 A C 2.164 179.654 177.584 -0.156 0.000 1.181 67 A CA 1.883 53.766 52.037 -0.256 0.000 0.623 67 A CB -0.477 18.428 19.000 -0.158 0.000 0.818 67 A HN 0.639 nan 8.150 nan 0.000 0.443 68 E N -0.375 119.754 120.200 -0.118 0.000 2.118 68 E HA -0.190 4.160 4.350 0.000 0.000 0.195 68 E C 1.877 178.433 176.600 -0.073 0.000 0.992 68 E CA 1.194 57.544 56.400 -0.085 0.000 0.804 68 E CB -0.128 29.524 29.700 -0.079 0.000 0.741 68 E HN 0.549 nan 8.360 nan 0.000 0.458 69 E N -0.162 119.993 120.200 -0.076 0.000 2.112 69 E HA -0.032 4.318 4.350 0.000 0.000 0.190 69 E C 1.372 177.935 176.600 -0.062 0.000 0.979 69 E CA 0.982 57.347 56.400 -0.058 0.000 0.814 69 E CB 0.309 29.981 29.700 -0.046 0.000 0.762 69 E HN 0.232 nan 8.360 nan 0.000 0.460 70 A N 0.538 123.303 122.820 -0.091 0.000 2.551 70 A HA 0.104 4.424 4.320 0.000 0.000 0.252 70 A C 0.840 178.354 177.584 -0.117 0.000 1.199 70 A CA -0.366 51.617 52.037 -0.091 0.000 0.972 70 A CB 0.192 19.142 19.000 -0.082 0.000 1.153 70 A HN -0.017 nan 8.150 nan 0.000 0.559 71 K N 0.478 120.789 120.400 -0.149 0.000 2.484 71 K HA 0.288 4.608 4.320 0.000 0.000 0.280 71 K C 1.276 177.823 176.600 -0.089 0.000 1.013 71 K CA 1.248 57.443 56.287 -0.153 0.000 1.029 71 K CB -0.084 32.327 32.500 -0.149 0.000 0.902 71 K HN 0.899 nan 8.250 nan 0.000 0.481 72 G N 3.799 112.554 108.800 -0.074 0.000 2.284 72 G HA2 -0.333 3.627 3.960 0.000 0.000 0.247 72 G HA3 -0.333 3.627 3.960 0.000 0.000 0.247 72 G C 0.828 175.707 174.900 -0.034 0.000 1.012 72 G CA 0.611 45.685 45.100 -0.044 0.000 0.618 72 G HN 0.701 nan 8.290 nan 0.000 0.521 73 K N 0.065 120.440 120.400 -0.041 0.000 2.128 73 K HA 0.425 4.745 4.320 0.000 0.000 0.202 73 K C 1.367 177.953 176.600 -0.022 0.000 1.050 73 K CA 1.353 57.623 56.287 -0.029 0.000 0.966 73 K CB 0.233 32.714 32.500 -0.032 0.000 0.759 73 K HN 0.757 nan 8.250 nan 0.000 0.454 74 I N -2.376 118.175 120.570 -0.031 0.000 3.191 74 I HA 0.400 4.570 4.170 0.000 0.000 0.313 74 I C -1.115 174.988 176.117 -0.023 0.000 1.193 74 I CA -1.515 59.776 61.300 -0.015 0.000 0.968 74 I CB 1.606 39.600 38.000 -0.009 0.000 1.262 74 I HN -0.342 nan 8.210 nan 0.000 0.456 75 K N 2.722 123.126 120.400 0.006 0.000 2.326 75 K HA 0.527 4.847 4.320 0.000 0.000 0.275 75 K C -0.923 175.679 176.600 0.003 0.000 1.018 75 K CA -0.103 56.194 56.287 0.017 0.000 0.962 75 K CB 0.891 33.428 32.500 0.062 0.000 0.953 75 K HN 0.549 nan 8.250 nan 0.000 0.475 76 L N 4.473 125.692 121.223 -0.008 0.000 2.372 76 L HA 0.485 4.825 4.340 0.000 0.000 0.274 76 L C -0.291 176.726 176.870 0.245 0.000 0.988 76 L CA -0.540 54.303 54.840 0.004 0.000 0.833 76 L CB 1.220 43.038 42.059 -0.401 0.000 1.236 76 L HN 0.396 nan 8.230 nan 0.000 0.410 77 I N 2.843 123.569 120.570 0.259 0.000 2.378 77 I HA 0.535 4.705 4.170 0.000 0.000 0.291 77 I C 0.213 176.345 176.117 0.026 0.000 0.992 77 I CA -0.496 60.914 61.300 0.184 0.000 1.154 77 I CB 2.055 40.134 38.000 0.131 0.000 1.315 77 I HN 0.610 nan 8.210 nan 0.000 0.448 78 A N 5.834 128.567 122.820 -0.146 0.000 2.249 78 A HA 0.281 4.601 4.320 0.000 0.000 0.314 78 A C -0.405 176.930 177.584 -0.414 0.000 1.290 78 A CA -0.407 51.323 52.037 -0.511 0.000 0.893 78 A CB 0.092 18.507 19.000 -0.974 0.000 1.165 78 A HN 0.807 nan 8.150 nan 0.000 0.530 79 H N 3.767 122.506 119.070 -0.552 0.000 2.864 79 H HA 0.286 4.842 4.556 0.000 0.000 0.281 79 H C 0.441 175.641 175.328 -0.213 0.000 1.093 79 H CA 0.496 56.318 56.048 -0.377 0.000 1.453 79 H CB 1.225 30.743 29.762 -0.407 0.000 1.462 79 H HN 0.534 nan 8.280 nan 0.000 0.480 80 V N 2.619 122.171 119.914 -0.602 0.000 3.578 80 V HA 0.380 4.500 4.120 0.000 0.000 0.290 80 V C 1.116 176.961 176.094 -0.416 0.000 1.376 80 V CA 0.099 62.143 62.300 -0.428 0.000 1.083 80 V CB -0.071 31.581 31.823 -0.286 0.000 0.911 80 V HN 0.676 nan 8.190 nan 0.000 0.433 81 G N -0.128 108.225 108.800 -0.745 0.000 2.340 81 G HA2 0.407 4.367 3.960 0.000 0.000 0.245 81 G HA3 0.407 4.367 3.960 0.000 0.000 0.245 81 G C -0.329 174.694 174.900 0.206 0.000 1.294 81 G CA 0.454 45.454 45.100 -0.167 0.000 0.896 81 G HN 0.544 nan 8.290 nan 0.000 0.522 82 C N 0.884 120.306 119.300 0.204 0.000 3.213 82 C HA 0.375 4.835 4.460 0.000 0.000 0.319 82 C C 1.676 176.675 174.990 0.015 0.000 1.386 82 C CA -0.531 58.607 59.018 0.200 0.000 1.494 82 C CB 1.444 29.245 27.740 0.103 0.000 1.905 82 C HN 0.536 nan 8.230 nan 0.000 0.456 83 V N 1.165 120.972 119.914 -0.177 0.000 2.379 83 V HA -0.071 4.049 4.120 0.000 0.000 0.245 83 V C 1.370 177.376 176.094 -0.146 0.000 1.044 83 V CA 2.012 64.129 62.300 -0.305 0.000 1.036 83 V CB -0.341 31.289 31.823 -0.322 0.000 0.664 83 V HN 0.887 nan 8.190 nan 0.000 0.453 84 S N -0.225 115.450 115.700 -0.041 0.000 2.531 84 S HA 0.019 4.489 4.470 0.000 0.000 0.279 84 S C 1.337 175.965 174.600 0.046 0.000 1.305 84 S CA 0.224 58.418 58.200 -0.010 0.000 1.058 84 S CB 1.247 64.448 63.200 0.000 0.000 0.899 84 S HN 0.475 nan 8.310 nan 0.000 0.493 85 T N 5.342 119.918 114.554 0.037 0.000 2.737 85 T HA -0.031 4.319 4.350 0.000 0.000 0.265 85 T C 2.186 176.836 174.700 -0.082 0.000 1.038 85 T CA 1.400 63.500 62.100 -0.001 0.000 1.144 85 T CB -0.673 68.183 68.868 -0.019 0.000 0.866 85 T HN 0.814 nan 8.240 nan 0.000 0.434 86 A N 1.801 124.586 122.820 -0.058 0.000 1.892 86 A HA -0.204 4.116 4.320 0.000 0.000 0.218 86 A C 2.201 179.749 177.584 -0.059 0.000 1.188 86 A CA 1.896 53.897 52.037 -0.060 0.000 0.631 86 A CB -0.655 18.319 19.000 -0.043 0.000 0.822 86 A HN 0.584 nan 8.150 nan 0.000 0.447 87 E N -0.213 119.963 120.200 -0.040 0.000 2.077 87 E HA -0.121 4.229 4.350 0.000 0.000 0.193 87 E C 2.336 178.900 176.600 -0.060 0.000 0.989 87 E CA 1.326 57.705 56.400 -0.035 0.000 0.800 87 E CB -0.169 29.527 29.700 -0.007 0.000 0.746 87 E HN 0.604 nan 8.360 nan 0.000 0.452 88 S N 1.036 116.691 115.700 -0.074 0.000 2.382 88 S HA -0.198 4.272 4.470 0.000 0.000 0.228 88 S C 1.924 176.430 174.600 -0.157 0.000 1.027 88 S CA 1.036 59.160 58.200 -0.127 0.000 0.991 88 S CB -0.168 62.924 63.200 -0.180 0.000 0.823 88 S HN 0.276 nan 8.310 nan 0.000 0.469 89 Q N 0.760 120.471 119.800 -0.149 0.000 2.119 89 Q HA -0.156 4.184 4.340 0.000 0.000 0.201 89 Q C 2.401 178.331 176.000 -0.117 0.000 0.972 89 Q CA 1.153 56.874 55.803 -0.137 0.000 0.847 89 Q CB -0.191 28.475 28.738 -0.121 0.000 0.903 89 Q HN 0.595 nan 8.270 nan 0.000 0.433 90 Q N 0.732 120.472 119.800 -0.100 0.000 2.084 90 Q HA -0.171 4.169 4.340 0.000 0.000 0.202 90 Q C 2.028 177.961 176.000 -0.112 0.000 0.978 90 Q CA 1.071 56.819 55.803 -0.091 0.000 0.844 90 Q CB 0.002 28.701 28.738 -0.066 0.000 0.898 90 Q HN 0.385 nan 8.270 nan 0.000 0.426 91 L N -0.040 121.112 121.223 -0.119 0.000 2.093 91 L HA -0.130 4.210 4.340 0.000 0.000 0.208 91 L C 2.536 179.294 176.870 -0.187 0.000 1.085 91 L CA 0.826 55.578 54.840 -0.146 0.000 0.755 91 L CB -0.540 41.428 42.059 -0.153 0.000 0.904 91 L HN 0.289 nan 8.230 nan 0.000 0.435 92 A N 0.125 122.841 122.820 -0.173 0.000 1.902 92 A HA -0.163 4.157 4.320 0.000 0.000 0.217 92 A C 2.536 180.025 177.584 -0.158 0.000 1.181 92 A CA 1.690 53.627 52.037 -0.165 0.000 0.623 92 A CB -0.642 18.274 19.000 -0.139 0.000 0.818 92 A HN 0.390 nan 8.150 nan 0.000 0.443 93 A N -0.584 122.146 122.820 -0.151 0.000 1.902 93 A HA -0.053 4.267 4.320 0.000 0.000 0.217 93 A C 2.440 179.887 177.584 -0.228 0.000 1.181 93 A CA 2.033 53.979 52.037 -0.152 0.000 0.623 93 A CB -0.809 18.114 19.000 -0.127 0.000 0.818 93 A HN 0.449 nan 8.150 nan 0.000 0.443 94 S N -0.036 115.493 115.700 -0.284 0.000 2.356 94 S HA -0.044 4.427 4.470 0.000 0.000 0.223 94 S C 2.329 176.562 174.600 -0.612 0.000 1.032 94 S CA 1.164 59.046 58.200 -0.529 0.000 1.005 94 S CB -0.514 62.470 63.200 -0.360 0.000 0.867 94 S HN 0.808 nan 8.310 nan 0.000 0.449 95 A N 1.689 124.315 122.820 -0.323 0.000 1.940 95 A HA -0.190 4.130 4.320 0.000 0.000 0.219 95 A C 1.996 179.578 177.584 -0.003 0.000 1.176 95 A CA 2.121 54.036 52.037 -0.203 0.000 0.631 95 A CB -0.513 18.283 19.000 -0.341 0.000 0.814 95 A HN 0.388 nan 8.150 nan 0.000 0.446 96 K N 0.146 120.489 120.400 -0.094 0.000 2.025 96 K HA -0.057 4.263 4.320 0.000 0.000 0.207 96 K C 2.102 178.672 176.600 -0.049 0.000 1.049 96 K CA 1.586 57.850 56.287 -0.039 0.000 0.933 96 K CB -0.352 32.109 32.500 -0.066 0.000 0.714 96 K HN 0.447 nan 8.250 nan 0.000 0.438 97 R N -0.799 119.592 120.500 -0.181 0.000 2.105 97 R HA -0.138 4.202 4.340 0.000 0.000 0.239 97 R C 1.814 178.101 176.300 -0.021 0.000 1.135 97 R CA 1.578 57.573 56.100 -0.176 0.000 0.967 97 R CB -0.421 29.674 30.300 -0.342 0.000 0.861 97 R HN 0.299 nan 8.270 nan 0.000 0.442 98 Y N -0.453 119.916 120.300 0.115 0.000 2.546 98 Y HA 0.192 4.742 4.550 0.000 0.000 0.287 98 Y C 1.588 177.555 175.900 0.111 0.000 1.158 98 Y CA 0.305 58.493 58.100 0.146 0.000 1.307 98 Y CB -0.230 38.395 38.460 0.273 0.000 1.036 98 Y HN 0.298 nan 8.280 nan 0.000 0.532 99 G N -0.688 108.252 108.800 0.233 0.000 2.142 99 G HA2 -0.280 3.680 3.960 0.000 0.000 0.225 99 G HA3 -0.280 3.680 3.960 0.000 0.000 0.225 99 G C -0.079 174.865 174.900 0.073 0.000 1.015 99 G CA -0.499 44.669 45.100 0.114 0.000 0.716 99 G HN 0.145 nan 8.290 nan 0.000 0.508 100 F N 0.645 120.622 119.950 0.045 0.000 2.490 100 F HA 0.314 4.841 4.527 0.000 0.000 0.336 100 F C 1.665 177.476 175.800 0.018 0.000 1.178 100 F CA 0.238 58.255 58.000 0.028 0.000 1.301 100 F CB 0.559 39.569 39.000 0.017 0.000 1.175 100 F HN 0.043 nan 8.300 nan 0.000 0.593 101 D N 0.685 121.182 120.400 0.162 0.000 2.305 101 D HA 0.233 4.874 4.640 0.000 0.000 0.206 101 D C 0.278 176.655 176.300 0.129 0.000 0.974 101 D CA 0.776 54.842 54.000 0.111 0.000 0.871 101 D CB 0.398 41.245 40.800 0.077 0.000 0.947 101 D HN 0.407 nan 8.370 nan 0.000 0.516 102 A N 0.087 123.009 122.820 0.170 0.000 2.586 102 A HA 0.528 4.848 4.320 0.000 0.000 0.290 102 A C -1.011 176.628 177.584 0.091 0.000 1.086 102 A CA -0.679 51.433 52.037 0.125 0.000 0.665 102 A CB 1.189 20.270 19.000 0.135 0.000 1.279 102 A HN -0.045 nan 8.150 nan 0.000 0.423 103 V N -1.959 117.984 119.914 0.048 0.000 3.113 103 V HA 1.008 5.128 4.120 0.000 0.000 0.316 103 V C -0.100 176.021 176.094 0.045 0.000 1.125 103 V CA -0.230 62.057 62.300 -0.021 0.000 1.026 103 V CB 1.521 33.311 31.823 -0.055 0.000 1.080 103 V HN 1.793 nan 8.190 nan 0.000 0.444 104 S N 0.328 116.042 115.700 0.022 0.000 2.550 104 S HA 0.895 5.365 4.470 0.000 0.000 0.270 104 S C -0.967 173.755 174.600 0.204 0.000 1.145 104 S CA 0.084 58.405 58.200 0.201 0.000 0.852 104 S CB 1.692 65.080 63.200 0.314 0.000 1.119 104 S HN 2.317 nan 8.310 nan 0.000 0.465 105 A N 2.403 125.494 122.820 0.452 0.000 2.437 105 A HA 0.668 4.988 4.320 0.000 0.000 0.293 105 A C -0.517 177.501 177.584 0.724 0.000 1.038 105 A CA -0.505 51.782 52.037 0.417 0.000 0.708 105 A CB 1.223 20.298 19.000 0.125 0.000 1.251 105 A HN 1.214 nan 8.150 nan 0.000 0.409 106 V N 2.844 123.298 119.914 0.899 0.000 2.963 106 V HA 0.470 4.590 4.120 0.000 0.000 0.306 106 V C 1.007 177.361 176.094 0.434 0.000 1.077 106 V CA 0.730 63.366 62.300 0.559 0.000 1.124 106 V CB 1.260 33.334 31.823 0.419 0.000 0.987 106 V HN 1.355 nan 8.190 nan 0.000 0.487 107 T N 6.169 120.931 114.554 0.346 0.000 2.867 107 T HA 0.227 4.577 4.350 0.000 0.000 0.297 107 T C -2.371 172.514 174.700 0.308 0.000 0.989 107 T CA -1.008 61.283 62.100 0.318 0.000 1.159 107 T CB 0.535 69.511 68.868 0.181 0.000 0.928 107 T HN 0.746 nan 8.240 nan 0.000 0.538 108 P HA 0.108 nan 4.420 nan 0.000 0.262 108 P C -0.421 177.047 177.300 0.280 0.000 1.182 108 P CA -0.111 62.961 63.100 -0.046 0.000 0.761 108 P CB 0.104 31.454 31.700 -0.582 0.000 0.795 109 F N 1.674 121.738 119.950 0.190 0.000 2.697 109 F HA 0.536 5.063 4.527 0.000 0.000 0.386 109 F C 1.605 177.493 175.800 0.147 0.000 1.154 109 F CA -1.287 56.797 58.000 0.140 0.000 1.108 109 F CB -0.336 38.662 39.000 -0.003 0.000 1.429 109 F HN 0.410 nan 8.300 nan 0.000 0.509 110 Y N -1.133 119.272 120.300 0.175 0.000 2.739 110 Y HA -0.379 4.171 4.550 0.000 0.000 0.479 110 Y C -0.483 175.282 175.900 -0.225 0.000 1.139 110 Y CA 1.507 59.552 58.100 -0.092 0.000 2.846 110 Y CB -1.773 36.510 38.460 -0.296 0.000 1.043 110 Y HN 0.531 nan 8.280 nan 0.000 0.581 111 Y N 3.857 124.098 120.300 -0.098 0.000 2.309 111 Y HA 0.412 4.962 4.550 0.000 0.000 0.327 111 Y C -1.932 173.497 175.900 -0.785 0.000 1.172 111 Y CA -2.401 55.413 58.100 -0.477 0.000 1.280 111 Y CB -0.062 38.026 38.460 -0.620 0.000 1.234 111 Y HN -0.016 nan 8.280 nan 0.000 0.512 112 P HA 0.186 nan 4.420 nan 0.000 0.281 112 P C -1.214 175.754 177.300 -0.554 0.000 1.252 112 P CA 0.053 62.952 63.100 -0.335 0.000 0.778 112 P CB 0.405 32.005 31.700 -0.167 0.000 0.895 113 F N 0.166 120.120 119.950 0.007 0.000 2.563 113 F HA 0.405 4.932 4.527 0.000 0.000 0.316 113 F C 0.958 176.743 175.800 -0.025 0.000 1.076 113 F CA -0.678 57.234 58.000 -0.146 0.000 0.921 113 F CB 1.333 40.023 39.000 -0.518 0.000 1.209 113 F HN 0.184 nan 8.300 nan 0.000 0.462 114 S N 1.484 117.297 115.700 0.188 0.000 2.600 114 S HA 0.143 4.613 4.470 0.000 0.000 0.265 114 S C 0.863 175.664 174.600 0.335 0.000 1.325 114 S CA -0.402 57.931 58.200 0.222 0.000 1.002 114 S CB 0.388 63.677 63.200 0.148 0.000 0.921 114 S HN 0.595 nan 8.310 nan 0.000 0.554 115 F N 1.214 121.305 119.950 0.235 0.000 2.171 115 F HA -0.049 4.478 4.527 0.000 0.000 0.300 115 F C 2.416 178.342 175.800 0.211 0.000 1.090 115 F CA 1.992 60.151 58.000 0.264 0.000 1.293 115 F CB -0.614 38.481 39.000 0.158 0.000 1.013 115 F HN 0.960 nan 8.300 nan 0.000 0.486 116 E N 0.149 120.383 120.200 0.058 0.000 2.085 116 E HA -0.254 4.096 4.350 0.000 0.000 0.194 116 E C 2.009 178.557 176.600 -0.088 0.000 0.994 116 E CA 1.787 58.149 56.400 -0.063 0.000 0.801 116 E CB -0.272 29.445 29.700 0.029 0.000 0.743 116 E HN 0.618 nan 8.360 nan 0.000 0.453 117 E N -0.466 119.704 120.200 -0.049 0.000 2.110 117 E HA -0.194 4.157 4.350 0.000 0.000 0.193 117 E C 2.223 178.712 176.600 -0.186 0.000 0.988 117 E CA 0.944 57.269 56.400 -0.125 0.000 0.804 117 E CB -0.150 29.479 29.700 -0.119 0.000 0.745 117 E HN 0.441 nan 8.360 nan 0.000 0.458 118 H N -0.049 118.972 119.070 -0.081 0.000 2.353 118 H HA -0.088 4.468 4.556 0.000 0.000 0.300 118 H C 2.364 177.709 175.328 0.028 0.000 1.090 118 H CA 1.143 57.170 56.048 -0.035 0.000 1.327 118 H CB -0.348 29.466 29.762 0.086 0.000 1.383 118 H HN 0.276 nan 8.280 nan 0.000 0.508 119 C N 0.871 120.128 119.300 -0.072 0.000 2.432 119 C HA -0.108 4.352 4.460 0.000 0.000 0.277 119 C C 2.428 177.433 174.990 0.025 0.000 1.249 119 C CA 0.786 59.756 59.018 -0.079 0.000 1.725 119 C CB -0.516 27.037 27.740 -0.311 0.000 2.028 119 C HN 0.552 nan 8.230 nan 0.000 0.477 120 D N -0.719 119.666 120.400 -0.026 0.000 2.178 120 D HA -0.123 4.517 4.640 0.000 0.000 0.202 120 D C 1.731 178.020 176.300 -0.018 0.000 0.974 120 D CA 1.355 55.340 54.000 -0.024 0.000 0.841 120 D CB -0.607 40.165 40.800 -0.047 0.000 0.953 120 D HN 0.653 nan 8.370 nan 0.000 0.478 121 H N -0.322 118.659 119.070 -0.148 0.000 2.290 121 H HA -0.174 4.382 4.556 0.000 0.000 0.298 121 H C 1.718 176.924 175.328 -0.204 0.000 1.087 121 H CA 1.747 57.651 56.048 -0.240 0.000 1.291 121 H CB -0.351 29.188 29.762 -0.372 0.000 1.369 121 H HN 0.116 nan 8.280 nan 0.000 0.492 122 Y N 0.554 120.840 120.300 -0.025 0.000 2.181 122 Y HA -0.129 4.421 4.550 0.000 0.000 0.288 122 Y C 2.818 178.665 175.900 -0.089 0.000 1.146 122 Y CA 1.581 59.643 58.100 -0.064 0.000 1.164 122 Y CB -0.217 38.254 38.460 0.019 0.000 0.982 122 Y HN 0.151 nan 8.280 nan 0.000 0.515 123 R N -0.334 120.213 120.500 0.079 0.000 2.083 123 R HA -0.197 4.144 4.340 0.000 0.000 0.237 123 R C 2.503 178.783 176.300 -0.034 0.000 1.137 123 R CA 1.279 57.391 56.100 0.020 0.000 0.951 123 R CB -0.750 29.553 30.300 0.005 0.000 0.851 123 R HN 0.341 nan 8.270 nan 0.000 0.434 124 A N 1.253 124.024 122.820 -0.081 0.000 1.902 124 A HA -0.145 4.175 4.320 0.000 0.000 0.217 124 A C 2.168 179.671 177.584 -0.135 0.000 1.181 124 A CA 1.287 53.257 52.037 -0.111 0.000 0.623 124 A CB -0.475 18.441 19.000 -0.139 0.000 0.818 124 A HN 0.195 nan 8.150 nan 0.000 0.443 125 I N -0.459 119.996 120.570 -0.193 0.000 2.252 125 I HA -0.222 3.948 4.170 0.000 0.000 0.245 125 I C 2.240 178.303 176.117 -0.090 0.000 1.102 125 I CA 1.114 62.305 61.300 -0.182 0.000 1.385 125 I CB -0.330 37.515 38.000 -0.257 0.000 1.064 125 I HN 0.283 nan 8.210 nan 0.000 0.414 126 I N 0.849 121.395 120.570 -0.041 0.000 2.264 126 I HA -0.327 3.843 4.170 0.000 0.000 0.248 126 I C 2.199 178.301 176.117 -0.025 0.000 1.111 126 I CA 1.640 62.935 61.300 -0.009 0.000 1.382 126 I CB -0.413 37.600 38.000 0.021 0.000 1.060 126 I HN 0.283 nan 8.210 nan 0.000 0.418 127 D N 0.499 120.876 120.400 -0.038 0.000 2.097 127 D HA -0.164 4.476 4.640 0.000 0.000 0.195 127 D C 2.202 178.474 176.300 -0.047 0.000 0.989 127 D CA 1.513 55.490 54.000 -0.038 0.000 0.827 127 D CB 0.124 40.898 40.800 -0.043 0.000 0.966 127 D HN 0.091 nan 8.370 nan 0.000 0.456 128 S N -0.580 115.082 115.700 -0.065 0.000 2.453 128 S HA 0.009 4.479 4.470 0.000 0.000 0.231 128 S C 1.914 176.472 174.600 -0.070 0.000 1.005 128 S CA 0.678 58.834 58.200 -0.073 0.000 0.949 128 S CB -0.118 63.026 63.200 -0.093 0.000 0.774 128 S HN 0.439 nan 8.310 nan 0.000 0.510 129 A N 1.243 124.026 122.820 -0.061 0.000 2.172 129 A HA 0.033 4.353 4.320 0.000 0.000 0.216 129 A C 0.866 178.430 177.584 -0.034 0.000 1.154 129 A CA 0.832 52.839 52.037 -0.050 0.000 0.701 129 A CB -0.566 18.415 19.000 -0.032 0.000 0.789 129 A HN 0.423 nan 8.150 nan 0.000 0.465 130 D N -2.648 117.734 120.400 -0.032 0.000 2.740 130 D HA -0.077 4.563 4.640 0.000 0.000 0.231 130 D C 0.977 177.270 176.300 -0.010 0.000 1.194 130 D CA 1.901 55.887 54.000 -0.023 0.000 0.673 130 D CB -1.302 39.480 40.800 -0.030 0.000 0.995 130 D HN 1.189 nan 8.370 nan 0.000 0.411 131 G N -0.671 108.127 108.800 -0.003 0.000 2.376 131 G HA2 -0.241 3.719 3.960 0.000 0.000 0.208 131 G HA3 -0.241 3.719 3.960 0.000 0.000 0.208 131 G C 0.429 175.339 174.900 0.017 0.000 1.032 131 G CA -0.121 44.983 45.100 0.007 0.000 0.641 131 G HN 0.522 nan 8.290 nan 0.000 0.503 132 L N 3.942 125.176 121.223 0.019 0.000 2.462 132 L HA 0.315 4.655 4.340 0.000 0.000 0.272 132 L C -1.295 175.598 176.870 0.038 0.000 1.166 132 L CA -1.456 53.405 54.840 0.036 0.000 0.880 132 L CB 0.253 42.336 42.059 0.041 0.000 1.142 132 L HN 0.165 nan 8.230 nan 0.000 0.473 133 P HA 0.037 nan 4.420 nan 0.000 0.269 133 P C -0.684 176.656 177.300 0.068 0.000 1.215 133 P CA -0.513 62.619 63.100 0.052 0.000 0.780 133 P CB 1.016 32.750 31.700 0.057 0.000 0.898 134 M N 3.254 122.895 119.600 0.068 0.000 2.264 134 M HA 0.286 4.766 4.480 0.000 0.000 0.352 134 M C -1.363 175.004 176.300 0.113 0.000 1.173 134 M CA -0.458 54.900 55.300 0.096 0.000 1.075 134 M CB 0.888 33.550 32.600 0.104 0.000 1.621 134 M HN 0.010 nan 8.290 nan 0.000 0.457 135 V N 6.474 126.489 119.914 0.169 0.000 2.311 135 V HA 0.339 4.459 4.120 0.000 0.000 0.275 135 V C -0.327 175.905 176.094 0.230 0.000 1.022 135 V CA -0.871 61.552 62.300 0.204 0.000 0.830 135 V CB 0.882 32.875 31.823 0.284 0.000 1.012 135 V HN 0.751 nan 8.190 nan 0.000 0.452 136 V N 5.299 125.288 119.914 0.125 0.000 2.740 136 V HA 0.069 4.189 4.120 0.000 0.000 0.303 136 V C -0.252 176.013 176.094 0.285 0.000 1.054 136 V CA -0.000 62.355 62.300 0.093 0.000 1.106 136 V CB 0.603 32.327 31.823 -0.166 0.000 0.957 136 V HN 0.714 nan 8.190 nan 0.000 0.486 137 Y N 5.613 126.062 120.300 0.249 0.000 2.388 137 Y HA 0.353 4.903 4.550 0.000 0.000 0.328 137 Y C 0.048 176.055 175.900 0.178 0.000 0.963 137 Y CA -1.767 56.466 58.100 0.222 0.000 1.240 137 Y CB 1.020 39.679 38.460 0.331 0.000 1.118 137 Y HN 0.756 nan 8.280 nan 0.000 0.484 138 N N 7.156 126.053 118.700 0.328 0.000 2.457 138 N HA 0.358 5.098 4.740 0.000 0.000 0.250 138 N C -1.242 174.279 175.510 0.018 0.000 0.982 138 N CA -0.126 52.992 53.050 0.113 0.000 0.941 138 N CB 0.599 39.142 38.487 0.094 0.000 1.120 138 N HN 0.787 nan 8.380 nan 0.000 0.505 139 I N 6.685 127.178 120.570 -0.128 0.000 2.854 139 I HA 0.309 4.479 4.170 0.000 0.000 0.280 139 I C -1.915 174.143 176.117 -0.098 0.000 1.482 139 I CA -1.995 59.209 61.300 -0.160 0.000 0.884 139 I CB 1.395 39.174 38.000 -0.367 0.000 1.600 139 I HN 0.444 nan 8.210 nan 0.000 0.585 140 P HA -0.216 nan 4.420 nan 0.000 0.216 140 P C 1.397 178.698 177.300 0.003 0.000 1.150 140 P CA 1.791 64.891 63.100 -0.001 0.000 0.843 140 P CB 0.230 31.944 31.700 0.025 0.000 0.787 141 A N -0.183 122.660 122.820 0.038 0.000 1.940 141 A HA -0.128 4.192 4.320 0.000 0.000 0.219 141 A C 2.404 179.982 177.584 -0.010 0.000 1.176 141 A CA 1.503 53.568 52.037 0.046 0.000 0.631 141 A CB -1.312 17.769 19.000 0.135 0.000 0.814 141 A HN 0.187 nan 8.150 nan 0.000 0.446 142 L N -0.746 120.444 121.223 -0.055 0.000 2.316 142 L HA -0.018 4.322 4.340 0.000 0.000 0.207 142 L C 2.840 179.577 176.870 -0.223 0.000 1.070 142 L CA 1.117 55.877 54.840 -0.133 0.000 0.820 142 L CB -0.324 41.644 42.059 -0.151 0.000 0.992 142 L HN 0.541 nan 8.230 nan 0.000 0.466 143 S N -0.293 115.293 115.700 -0.190 0.000 2.414 143 S HA 0.020 4.490 4.470 0.000 0.000 0.227 143 S C 1.704 176.299 174.600 -0.009 0.000 1.022 143 S CA 0.790 58.911 58.200 -0.132 0.000 0.958 143 S CB 0.101 63.281 63.200 -0.034 0.000 0.797 143 S HN 0.514 nan 8.310 nan 0.000 0.493 144 G N 0.198 108.988 108.800 -0.018 0.000 2.179 144 G HA2 -0.225 3.735 3.960 0.000 0.000 0.260 144 G HA3 -0.225 3.735 3.960 0.000 0.000 0.260 144 G C 0.023 174.942 174.900 0.032 0.000 0.977 144 G CA 0.125 45.226 45.100 0.003 0.000 0.641 144 G HN 0.830 nan 8.290 nan 0.000 0.533 145 V N 2.122 122.065 119.914 0.047 0.000 2.348 145 V HA 0.446 4.566 4.120 0.000 0.000 0.270 145 V C 0.614 176.721 176.094 0.022 0.000 1.037 145 V CA -0.043 62.290 62.300 0.056 0.000 0.872 145 V CB 1.266 33.124 31.823 0.059 0.000 1.002 145 V HN 0.507 nan 8.190 nan 0.000 0.464 146 K N 6.306 126.720 120.400 0.023 0.000 2.281 146 K HA 0.682 5.002 4.320 0.000 0.000 0.272 146 K C -1.071 175.528 176.600 -0.002 0.000 1.048 146 K CA -0.549 55.744 56.287 0.010 0.000 0.898 146 K CB 1.174 33.680 32.500 0.010 0.000 1.128 146 K HN 0.471 nan 8.250 nan 0.000 0.460 147 L N 2.831 124.047 121.223 -0.013 0.000 2.343 147 L HA 0.331 4.671 4.340 0.000 0.000 0.275 147 L C 0.726 177.558 176.870 -0.063 0.000 1.056 147 L CA -0.816 53.999 54.840 -0.040 0.000 0.804 147 L CB 1.777 43.826 42.059 -0.016 0.000 1.203 147 L HN 0.808 nan 8.230 nan 0.000 0.440 148 T N -1.272 113.213 114.554 -0.116 0.000 2.847 148 T HA 0.194 4.544 4.350 0.000 0.000 0.279 148 T C 0.873 175.507 174.700 -0.110 0.000 0.984 148 T CA -0.750 61.283 62.100 -0.110 0.000 0.988 148 T CB 1.243 70.031 68.868 -0.133 0.000 1.040 148 T HN 0.457 nan 8.240 nan 0.000 0.528 149 L N 0.586 121.750 121.223 -0.098 0.000 2.079 149 L HA -0.024 4.316 4.340 0.000 0.000 0.210 149 L C 1.849 178.677 176.870 -0.070 0.000 1.081 149 L CA 1.970 56.760 54.840 -0.083 0.000 0.752 149 L CB -1.199 40.796 42.059 -0.106 0.000 0.896 149 L HN 0.699 nan 8.230 nan 0.000 0.433 150 D N -0.734 119.608 120.400 -0.097 0.000 2.117 150 D HA -0.201 4.440 4.640 0.000 0.000 0.197 150 D C 2.217 178.434 176.300 -0.139 0.000 0.987 150 D CA 1.387 55.331 54.000 -0.094 0.000 0.829 150 D CB -0.122 40.612 40.800 -0.110 0.000 0.961 150 D HN 0.542 nan 8.370 nan 0.000 0.460 151 Q N -0.093 119.531 119.800 -0.295 0.000 2.119 151 Q HA -0.049 4.291 4.340 0.000 0.000 0.201 151 Q C 2.444 178.418 176.000 -0.043 0.000 0.972 151 Q CA 0.672 56.157 55.803 -0.529 0.000 0.847 151 Q CB 0.034 28.231 28.738 -0.901 0.000 0.903 151 Q HN 0.352 nan 8.270 nan 0.000 0.433 152 I N 1.195 121.746 120.570 -0.033 0.000 2.226 152 I HA -0.273 3.897 4.170 0.000 0.000 0.245 152 I C 1.815 177.950 176.117 0.030 0.000 1.100 152 I CA 0.730 62.040 61.300 0.018 0.000 1.374 152 I CB -0.335 37.662 38.000 -0.005 0.000 1.057 152 I HN 0.229 nan 8.210 nan 0.000 0.413 153 N N 0.451 119.191 118.700 0.066 0.000 2.120 153 N HA -0.144 4.596 4.740 0.000 0.000 0.188 153 N C 1.856 177.440 175.510 0.124 0.000 1.024 153 N CA 1.833 54.982 53.050 0.164 0.000 0.852 153 N CB -0.603 37.998 38.487 0.191 0.000 1.003 153 N HN 0.325 nan 8.380 nan 0.000 0.424 154 T N 2.122 116.761 114.554 0.143 0.000 2.708 154 T HA 0.003 4.353 4.350 0.000 0.000 0.266 154 T C 2.187 176.975 174.700 0.147 0.000 1.037 154 T CA 0.631 62.849 62.100 0.196 0.000 1.146 154 T CB -0.237 68.860 68.868 0.381 0.000 0.865 154 T HN 0.131 nan 8.240 nan 0.000 0.435 155 L N 1.412 122.727 121.223 0.155 0.000 2.017 155 L HA -0.087 4.253 4.340 0.000 0.000 0.208 155 L C 2.770 179.583 176.870 -0.095 0.000 1.073 155 L CA 1.187 56.023 54.840 -0.006 0.000 0.745 155 L CB -0.845 41.180 42.059 -0.057 0.000 0.894 155 L HN 0.259 nan 8.230 nan 0.000 0.432 156 V N -3.629 116.215 119.914 -0.116 0.000 3.141 156 V HA -0.112 4.008 4.120 0.000 0.000 0.265 156 V C 2.098 178.104 176.094 -0.146 0.000 1.126 156 V CA 1.665 63.853 62.300 -0.187 0.000 1.141 156 V CB -1.228 30.383 31.823 -0.353 0.000 0.743 156 V HN 0.605 nan 8.190 nan 0.000 0.492 157 T N -2.194 112.324 114.554 -0.059 0.000 3.086 157 T HA 0.356 4.706 4.350 0.000 0.000 0.250 157 T C 0.613 175.319 174.700 0.011 0.000 1.074 157 T CA -0.231 61.873 62.100 0.007 0.000 0.988 157 T CB -0.455 68.463 68.868 0.083 0.000 0.988 157 T HN 0.415 nan 8.240 nan 0.000 0.530 158 L N 2.213 123.432 121.223 -0.006 0.000 2.485 158 L HA 0.259 4.599 4.340 0.000 0.000 0.275 158 L C -2.171 174.701 176.870 0.002 0.000 1.207 158 L CA -1.953 52.888 54.840 0.001 0.000 0.855 158 L CB 0.069 42.121 42.059 -0.011 0.000 1.114 158 L HN -0.004 nan 8.230 nan 0.000 0.485 159 P HA 0.076 nan 4.420 nan 0.000 0.267 159 P C 0.607 177.914 177.300 0.011 0.000 1.209 159 P CA 0.649 63.755 63.100 0.011 0.000 0.763 159 P CB 0.833 32.540 31.700 0.011 0.000 0.816 160 G N 1.555 110.361 108.800 0.011 0.000 2.195 160 G HA2 -0.195 3.766 3.960 0.000 0.000 0.224 160 G HA3 -0.195 3.766 3.960 0.000 0.000 0.224 160 G C 0.001 174.912 174.900 0.019 0.000 0.990 160 G CA -0.323 44.786 45.100 0.016 0.000 0.639 160 G HN 0.511 nan 8.290 nan 0.000 0.514 161 V N 1.424 121.342 119.914 0.005 0.000 2.432 161 V HA 0.612 4.732 4.120 0.000 0.000 0.271 161 V C 1.375 177.465 176.094 -0.006 0.000 1.046 161 V CA 0.873 63.171 62.300 -0.005 0.000 0.945 161 V CB 1.326 33.121 31.823 -0.047 0.000 0.992 161 V HN 0.661 nan 8.190 nan 0.000 0.471 162 G N 3.098 111.906 108.800 0.014 0.000 3.228 162 G HA2 0.656 4.616 3.960 0.000 0.000 0.245 162 G HA3 0.656 4.616 3.960 0.000 0.000 0.245 162 G C 0.162 175.060 174.900 -0.003 0.000 1.051 162 G CA 0.698 45.804 45.100 0.009 0.000 0.809 162 G HN 1.043 nan 8.290 nan 0.000 0.531 163 A N -0.672 122.151 122.820 0.005 0.000 2.566 163 A HA 0.689 5.009 4.320 0.000 0.000 0.290 163 A C -2.440 175.157 177.584 0.021 0.000 1.071 163 A CA -0.594 51.434 52.037 -0.016 0.000 0.658 163 A CB 1.186 20.214 19.000 0.046 0.000 1.285 163 A HN 0.795 nan 8.150 nan 0.000 0.427 164 L N 0.313 121.540 121.223 0.008 0.000 2.439 164 L HA 0.655 4.995 4.340 0.000 0.000 0.270 164 L C -0.471 176.492 176.870 0.155 0.000 0.972 164 L CA -0.235 54.641 54.840 0.060 0.000 0.836 164 L CB 1.733 43.784 42.059 -0.014 0.000 1.255 164 L HN 0.704 nan 8.230 nan 0.000 0.404 165 K N 3.677 124.192 120.400 0.191 0.000 2.267 165 K HA 0.322 4.642 4.320 0.000 0.000 0.282 165 K C -0.677 176.000 176.600 0.129 0.000 1.078 165 K CA -0.443 55.919 56.287 0.126 0.000 0.903 165 K CB 0.850 33.211 32.500 -0.232 0.000 1.111 165 K HN 0.706 nan 8.250 nan 0.000 0.475 166 Q N 3.228 123.084 119.800 0.092 0.000 2.571 166 Q HA 0.134 4.474 4.340 0.000 0.000 0.222 166 Q C -1.166 174.844 176.000 0.016 0.000 1.167 166 Q CA -0.077 55.768 55.803 0.069 0.000 0.966 166 Q CB 0.845 29.616 28.738 0.057 0.000 1.274 166 Q HN 0.451 nan 8.270 nan 0.000 0.552 167 T N 2.377 116.920 114.554 -0.018 0.000 3.766 167 T HA 0.362 4.712 4.350 0.000 0.000 0.327 167 T C -0.800 173.784 174.700 -0.194 0.000 1.595 167 T CA -0.159 61.773 62.100 -0.280 0.000 1.204 167 T CB -0.143 68.551 68.868 -0.290 0.000 1.245 167 T HN 0.410 nan 8.240 nan 0.000 0.875 168 S N 0.569 116.297 115.700 0.047 0.000 2.540 168 S HA 0.607 5.077 4.470 0.000 0.000 0.275 168 S C 0.987 175.803 174.600 0.359 0.000 1.123 168 S CA -0.589 57.763 58.200 0.253 0.000 0.907 168 S CB 1.503 64.782 63.200 0.132 0.000 1.081 168 S HN 0.476 nan 8.310 nan 0.000 0.476 169 G N 1.533 110.529 108.800 0.327 0.000 3.141 169 G HA2 0.128 4.088 3.960 0.000 0.000 0.218 169 G HA3 0.128 4.088 3.960 0.000 0.000 0.218 169 G C 0.021 174.993 174.900 0.120 0.000 1.170 169 G CA -0.150 45.061 45.100 0.185 0.000 0.769 169 G HN 0.674 nan 8.290 nan 0.000 0.546 170 D N 1.108 121.582 120.400 0.123 0.000 2.422 170 D HA 0.148 4.788 4.640 0.000 0.000 0.227 170 D C 1.446 177.813 176.300 0.111 0.000 1.190 170 D CA -0.351 53.712 54.000 0.106 0.000 0.905 170 D CB 0.463 41.316 40.800 0.089 0.000 1.034 170 D HN 0.077 nan 8.370 nan 0.000 0.507 171 L N 3.475 124.767 121.223 0.116 0.000 2.554 171 L HA -0.084 4.256 4.340 0.000 0.000 0.226 171 L C 1.595 178.562 176.870 0.162 0.000 1.137 171 L CA 0.143 55.050 54.840 0.111 0.000 0.863 171 L CB -0.331 41.778 42.059 0.085 0.000 0.985 171 L HN 0.439 nan 8.230 nan 0.000 0.451 172 Y N 1.312 121.624 120.300 0.021 0.000 2.206 172 Y HA -0.224 4.326 4.550 0.000 0.000 0.292 172 Y C 2.584 178.494 175.900 0.017 0.000 1.123 172 Y CA 1.538 59.647 58.100 0.014 0.000 1.142 172 Y CB -0.430 38.037 38.460 0.012 0.000 1.006 172 Y HN 0.183 nan 8.280 nan 0.000 0.518 173 Q N -0.491 119.291 119.800 -0.031 0.000 2.124 173 Q HA -0.234 4.106 4.340 0.000 0.000 0.202 173 Q C 2.278 178.253 176.000 -0.043 0.000 0.977 173 Q CA 1.915 57.635 55.803 -0.139 0.000 0.850 173 Q CB -0.196 28.494 28.738 -0.079 0.000 0.901 173 Q HN 0.518 nan 8.270 nan 0.000 0.429 174 M N 0.810 120.424 119.600 0.023 0.000 2.080 174 M HA -0.200 4.280 4.480 0.000 0.000 0.260 174 M C 1.906 178.223 176.300 0.028 0.000 1.068 174 M CA 1.775 57.094 55.300 0.031 0.000 1.109 174 M CB -0.267 32.361 32.600 0.048 0.000 1.342 174 M HN 0.198 nan 8.290 nan 0.000 0.405 175 E N -0.187 120.044 120.200 0.051 0.000 2.072 175 E HA -0.227 4.123 4.350 0.000 0.000 0.191 175 E C 1.913 178.531 176.600 0.030 0.000 0.985 175 E CA 1.618 58.052 56.400 0.057 0.000 0.801 175 E CB -0.248 29.518 29.700 0.110 0.000 0.750 175 E HN 0.738 nan 8.360 nan 0.000 0.452 176 Q N 0.046 119.838 119.800 -0.014 0.000 2.124 176 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 176 Q C 2.456 178.441 176.000 -0.025 0.000 0.977 176 Q CA 1.435 57.202 55.803 -0.061 0.000 0.850 176 Q CB -0.079 28.540 28.738 -0.199 0.000 0.901 176 Q HN 0.368 nan 8.270 nan 0.000 0.429 177 I N 0.311 120.884 120.570 0.005 0.000 2.252 177 I HA -0.261 3.909 4.170 0.000 0.000 0.245 177 I C 2.525 178.707 176.117 0.109 0.000 1.102 177 I CA 0.927 62.279 61.300 0.086 0.000 1.385 177 I CB -0.168 37.868 38.000 0.060 0.000 1.064 177 I HN 0.102 nan 8.210 nan 0.000 0.414 178 R N 1.640 122.170 120.500 0.050 0.000 2.081 178 R HA -0.184 4.156 4.340 0.000 0.000 0.235 178 R C 2.296 178.606 176.300 0.017 0.000 1.131 178 R CA 1.679 57.802 56.100 0.038 0.000 0.960 178 R CB -0.592 29.718 30.300 0.016 0.000 0.856 178 R HN 0.204 nan 8.270 nan 0.000 0.436 179 R N -0.043 120.457 120.500 -0.001 0.000 2.081 179 R HA -0.149 4.191 4.340 0.000 0.000 0.235 179 R C 1.909 178.163 176.300 -0.076 0.000 1.131 179 R CA 1.988 58.073 56.100 -0.025 0.000 0.960 179 R CB -0.307 29.984 30.300 -0.015 0.000 0.856 179 R HN 0.294 nan 8.270 nan 0.000 0.436 180 E N -0.372 119.751 120.200 -0.128 0.000 2.285 180 E HA -0.097 4.253 4.350 0.000 0.000 0.194 180 E C -0.366 175.884 176.600 -0.583 0.000 0.997 180 E CA 0.942 57.141 56.400 -0.334 0.000 0.845 180 E CB 0.318 29.791 29.700 -0.378 0.000 0.782 180 E HN 0.449 nan 8.360 nan 0.000 0.491 181 H N -0.741 118.318 119.070 -0.019 0.000 2.448 181 H HA 0.202 4.758 4.556 0.000 0.000 0.237 181 H C -2.088 173.227 175.328 -0.022 0.000 1.391 181 H CA -1.788 54.248 56.048 -0.020 0.000 1.477 181 H CB 1.342 31.090 29.762 -0.023 0.000 1.520 181 H HN 0.097 nan 8.280 nan 0.000 0.502 182 P HA -0.158 nan 4.420 nan 0.000 0.217 182 P C 0.843 178.157 177.300 0.022 0.000 1.151 182 P CA 1.398 64.510 63.100 0.020 0.000 0.849 182 P CB 0.484 32.185 31.700 0.002 0.000 0.787 183 D N -1.839 118.581 120.400 0.034 0.000 2.369 183 D HA 0.076 4.716 4.640 0.000 0.000 0.211 183 D C 0.599 176.900 176.300 0.002 0.000 1.077 183 D CA -0.193 53.816 54.000 0.015 0.000 0.842 183 D CB -0.037 40.773 40.800 0.016 0.000 0.947 183 D HN 0.128 nan 8.370 nan 0.000 0.509 184 L N 1.819 123.050 121.223 0.014 0.000 2.455 184 L HA 0.037 4.377 4.340 0.000 0.000 0.272 184 L C -0.229 176.586 176.870 -0.091 0.000 1.174 184 L CA -0.051 54.767 54.840 -0.037 0.000 0.869 184 L CB 0.987 43.022 42.059 -0.041 0.000 1.130 184 L HN -0.293 nan 8.230 nan 0.000 0.474 185 V N 6.981 126.810 119.914 -0.142 0.000 2.439 185 V HA 0.133 4.253 4.120 0.000 0.000 0.271 185 V C 0.014 175.890 176.094 -0.363 0.000 1.040 185 V CA -0.173 61.967 62.300 -0.267 0.000 1.002 185 V CB 0.713 32.357 31.823 -0.299 0.000 1.000 185 V HN 0.588 nan 8.190 nan 0.000 0.477 186 L N 7.882 128.900 121.223 -0.341 0.000 2.345 186 L HA 0.533 4.873 4.340 0.000 0.000 0.274 186 L C -0.912 175.825 176.870 -0.222 0.000 0.999 186 L CA -0.282 54.413 54.840 -0.241 0.000 0.849 186 L CB 1.052 43.049 42.059 -0.105 0.000 1.220 186 L HN 0.502 nan 8.230 nan 0.000 0.422 187 Y N 2.996 123.291 120.300 -0.008 0.000 2.336 187 Y HA 0.320 4.870 4.550 0.000 0.000 0.335 187 Y C 0.746 176.644 175.900 -0.003 0.000 1.046 187 Y CA -0.368 57.730 58.100 -0.004 0.000 1.198 187 Y CB 0.600 39.023 38.460 -0.061 0.000 1.182 187 Y HN 0.654 nan 8.280 nan 0.000 0.502 188 N N 1.394 120.218 118.700 0.206 0.000 2.475 188 N HA 0.189 4.929 4.740 0.000 0.000 0.267 188 N C 0.964 176.556 175.510 0.137 0.000 1.169 188 N CA 0.398 53.544 53.050 0.159 0.000 0.947 188 N CB 0.894 39.485 38.487 0.174 0.000 1.061 188 N HN 0.878 nan 8.380 nan 0.000 0.466 189 G N 2.135 110.951 108.800 0.027 0.000 2.656 189 G HA2 -0.041 3.919 3.960 0.000 0.000 0.211 189 G HA3 -0.041 3.919 3.960 0.000 0.000 0.211 189 G C -0.392 174.414 174.900 -0.156 0.000 1.137 189 G CA 0.172 45.191 45.100 -0.136 0.000 0.802 189 G HN 0.536 nan 8.290 nan 0.000 0.527 190 Y N 2.192 122.544 120.300 0.086 0.000 2.454 190 Y HA 0.282 4.832 4.550 0.000 0.000 0.345 190 Y C 0.804 176.789 175.900 0.141 0.000 0.970 190 Y CA -1.684 56.467 58.100 0.085 0.000 1.204 190 Y CB 1.221 39.730 38.460 0.083 0.000 1.122 190 Y HN 0.018 nan 8.280 nan 0.000 0.514 191 D N 0.955 121.514 120.400 0.264 0.000 2.149 191 D HA -0.245 4.395 4.640 0.000 0.000 0.194 191 D C 1.787 178.306 176.300 0.365 0.000 1.001 191 D CA 1.734 55.891 54.000 0.261 0.000 0.849 191 D CB 0.031 40.931 40.800 0.167 0.000 0.939 191 D HN 0.692 nan 8.370 nan 0.000 0.449 192 E N 1.142 121.506 120.200 0.273 0.000 2.463 192 E HA -0.151 4.199 4.350 0.000 0.000 0.201 192 E C 1.661 178.378 176.600 0.195 0.000 1.045 192 E CA 0.587 57.108 56.400 0.202 0.000 0.872 192 E CB -0.480 29.284 29.700 0.107 0.000 0.797 192 E HN 0.589 nan 8.360 nan 0.000 0.538 193 I N -4.522 116.197 120.570 0.250 0.000 3.994 193 I HA 0.292 4.462 4.170 0.000 0.000 0.323 193 I C 1.256 177.521 176.117 0.246 0.000 1.501 193 I CA -0.763 60.658 61.300 0.201 0.000 1.112 193 I CB -0.244 37.846 38.000 0.150 0.000 1.254 193 I HN -0.254 nan 8.210 nan 0.000 0.495 194 F N 3.161 123.220 119.950 0.183 0.000 2.063 194 F HA -0.318 4.209 4.527 0.000 0.000 0.298 194 F C 2.497 178.378 175.800 0.135 0.000 1.105 194 F CA 2.620 60.733 58.000 0.189 0.000 1.215 194 F CB -0.211 38.973 39.000 0.306 0.000 0.972 194 F HN 0.246 nan 8.300 nan 0.000 0.483 195 A N -0.779 122.142 122.820 0.169 0.000 1.883 195 A HA -0.203 4.118 4.320 0.000 0.000 0.217 195 A C 2.365 179.925 177.584 -0.039 0.000 1.186 195 A CA 2.257 54.306 52.037 0.021 0.000 0.624 195 A CB -1.362 17.696 19.000 0.096 0.000 0.822 195 A HN 0.454 nan 8.150 nan 0.000 0.444 196 S N -0.524 115.186 115.700 0.016 0.000 2.402 196 S HA -0.031 4.439 4.470 0.000 0.000 0.229 196 S C 2.021 176.615 174.600 -0.011 0.000 1.021 196 S CA 0.992 59.199 58.200 0.010 0.000 0.974 196 S CB -0.554 62.669 63.200 0.039 0.000 0.800 196 S HN 0.784 nan 8.310 nan 0.000 0.484 197 G N 1.712 110.498 108.800 -0.022 0.000 2.418 197 G HA2 -0.110 3.850 3.960 0.000 0.000 0.217 197 G HA3 -0.110 3.850 3.960 0.000 0.000 0.217 197 G C 1.314 176.151 174.900 -0.104 0.000 1.158 197 G CA 0.486 45.565 45.100 -0.034 0.000 0.771 197 G HN 0.430 nan 8.290 nan 0.000 0.545 198 L N -0.372 120.718 121.223 -0.222 0.000 2.056 198 L HA -0.011 4.329 4.340 0.000 0.000 0.207 198 L C 2.689 179.494 176.870 -0.109 0.000 1.078 198 L CA 0.439 55.148 54.840 -0.219 0.000 0.749 198 L CB -0.436 41.423 42.059 -0.334 0.000 0.901 198 L HN 0.209 nan 8.230 nan 0.000 0.433 199 L N 0.398 121.573 121.223 -0.080 0.000 2.083 199 L HA -0.141 4.199 4.340 0.000 0.000 0.209 199 L C 2.522 179.380 176.870 -0.020 0.000 1.083 199 L CA 1.950 56.766 54.840 -0.039 0.000 0.752 199 L CB -0.631 41.414 42.059 -0.023 0.000 0.899 199 L HN 0.147 nan 8.230 nan 0.000 0.433 200 A N -1.796 121.016 122.820 -0.014 0.000 2.119 200 A HA 0.354 4.674 4.320 0.000 0.000 0.217 200 A C 1.868 179.455 177.584 0.006 0.000 1.153 200 A CA 1.129 53.172 52.037 0.010 0.000 0.692 200 A CB -0.474 18.544 19.000 0.030 0.000 0.799 200 A HN 0.676 nan 8.150 nan 0.000 0.458 201 G N -2.697 106.093 108.800 -0.016 0.000 3.259 201 G HA2 0.303 4.263 3.960 0.000 0.000 0.217 201 G HA3 0.303 4.263 3.960 0.000 0.000 0.217 201 G C 0.440 175.319 174.900 -0.034 0.000 0.993 201 G CA 0.038 45.128 45.100 -0.017 0.000 0.836 201 G HN 1.227 nan 8.290 nan 0.000 0.514 202 A N 1.256 124.047 122.820 -0.048 0.000 2.483 202 A HA 0.482 4.802 4.320 0.000 0.000 0.238 202 A C 0.940 178.475 177.584 -0.081 0.000 1.070 202 A CA 1.181 53.181 52.037 -0.062 0.000 0.770 202 A CB 0.225 19.188 19.000 -0.062 0.000 1.008 202 A HN 0.707 nan 8.150 nan 0.000 0.497 203 D N 0.208 120.563 120.400 -0.075 0.000 2.501 203 D HA 0.439 5.079 4.640 0.000 0.000 0.224 203 D C 0.367 176.662 176.300 -0.009 0.000 1.202 203 D CA 0.565 54.531 54.000 -0.056 0.000 0.829 203 D CB -0.015 40.748 40.800 -0.060 0.000 1.023 203 D HN 0.908 nan 8.370 nan 0.000 0.499 204 G N -1.754 107.068 108.800 0.038 0.000 2.341 204 G HA2 0.569 4.529 3.960 0.000 0.000 0.299 204 G HA3 0.569 4.529 3.960 0.000 0.000 0.299 204 G C -1.084 174.061 174.900 0.409 0.000 1.274 204 G CA -0.323 44.916 45.100 0.232 0.000 0.853 204 G HN 0.579 nan 8.290 nan 0.000 0.493 205 G N -1.313 107.844 108.800 0.596 0.000 2.601 205 G HA2 0.637 4.597 3.960 0.000 0.000 0.291 205 G HA3 0.637 4.597 3.960 0.000 0.000 0.291 205 G C -1.867 173.206 174.900 0.287 0.000 1.456 205 G CA -0.576 44.861 45.100 0.561 0.000 0.804 205 G HN 0.821 nan 8.290 nan 0.000 0.499 206 I N 0.499 121.001 120.570 -0.114 0.000 2.534 206 I HA 0.688 4.858 4.170 0.000 0.000 0.288 206 I C 0.211 175.803 176.117 -0.875 0.000 1.077 206 I CA -0.578 60.379 61.300 -0.572 0.000 1.051 206 I CB 2.416 39.927 38.000 -0.815 0.000 1.234 206 I HN 0.857 nan 8.210 nan 0.000 0.425 207 G N 2.518 110.390 108.800 -1.547 0.000 2.720 207 G HA2 0.365 4.326 3.960 0.000 0.000 0.295 207 G HA3 0.365 4.326 3.960 0.000 0.000 0.295 207 G C -0.040 174.340 174.900 -0.866 0.000 1.437 207 G CA -0.305 44.045 45.100 -1.251 0.000 0.886 207 G HN 0.478 nan 8.290 nan 0.000 0.509 208 S N -0.148 115.326 115.700 -0.377 0.000 2.368 208 S HA -0.142 4.328 4.470 0.000 0.000 0.224 208 S C 2.706 177.266 174.600 -0.066 0.000 1.029 208 S CA 2.101 60.214 58.200 -0.145 0.000 0.988 208 S CB -0.306 62.931 63.200 0.061 0.000 0.838 208 S HN 1.084 nan 8.310 nan 0.000 0.462 209 T N -0.758 113.787 114.554 -0.014 0.000 3.098 209 T HA -0.032 4.318 4.350 0.000 0.000 0.266 209 T C 1.273 176.107 174.700 0.224 0.000 1.145 209 T CA 0.579 62.752 62.100 0.121 0.000 1.092 209 T CB -0.554 68.427 68.868 0.190 0.000 0.908 209 T HN 0.309 nan 8.240 nan 0.000 0.526 210 Y N 2.283 122.502 120.300 -0.135 0.000 2.421 210 Y HA 0.084 4.634 4.550 0.000 0.000 0.292 210 Y C 2.388 178.268 175.900 -0.033 0.000 1.136 210 Y CA -0.584 57.441 58.100 -0.124 0.000 1.255 210 Y CB -1.029 37.300 38.460 -0.219 0.000 0.991 210 Y HN 0.346 nan 8.280 nan 0.000 0.552 211 N N 0.649 119.444 118.700 0.158 0.000 2.205 211 N HA -0.137 4.603 4.740 0.000 0.000 0.186 211 N C 1.679 177.349 175.510 0.267 0.000 1.015 211 N CA 1.892 55.048 53.050 0.176 0.000 0.862 211 N CB -0.107 38.447 38.487 0.111 0.000 0.986 211 N HN 0.562 nan 8.380 nan 0.000 0.429 212 I N -2.760 117.917 120.570 0.179 0.000 4.181 212 I HA 0.251 4.421 4.170 0.000 0.000 0.331 212 I C 0.929 177.014 176.117 -0.053 0.000 1.312 212 I CA 0.142 61.564 61.300 0.204 0.000 1.146 212 I CB 0.251 38.339 38.000 0.147 0.000 1.074 212 I HN -0.102 nan 8.210 nan 0.000 0.402 213 M N -0.439 118.966 119.600 -0.325 0.000 4.494 213 M HA 0.531 5.011 4.480 0.000 0.000 0.546 213 M C 0.799 176.568 176.300 -0.886 0.000 2.065 213 M CA -0.142 54.479 55.300 -1.131 0.000 0.552 213 M CB 0.071 32.179 32.600 -0.820 0.000 1.463 213 M HN -0.063 nan 8.290 nan 0.000 0.596 214 G N 1.638 110.201 108.800 -0.395 0.000 2.450 214 G HA2 -0.229 3.731 3.960 0.000 0.000 0.220 214 G HA3 -0.229 3.731 3.960 0.000 0.000 0.220 214 G C 0.916 175.681 174.900 -0.224 0.000 1.130 214 G CA 1.459 46.443 45.100 -0.193 0.000 0.760 214 G HN 0.951 nan 8.290 nan 0.000 0.557 215 W N 0.918 122.173 121.300 -0.074 0.000 2.392 215 W HA 0.069 4.729 4.660 0.000 0.000 0.279 215 W C 2.292 178.734 176.519 -0.128 0.000 1.225 215 W CA 0.633 57.924 57.345 -0.090 0.000 1.233 215 W CB -0.358 29.055 29.460 -0.077 0.000 1.122 215 W HN 0.037 nan 8.180 nan 0.000 0.561 216 R N -0.452 119.609 120.500 -0.732 0.000 2.075 216 R HA -0.157 4.183 4.340 0.000 0.000 0.232 216 R C 2.121 178.108 176.300 -0.520 0.000 1.126 216 R CA 1.960 57.719 56.100 -0.569 0.000 0.963 216 R CB -0.964 28.843 30.300 -0.821 0.000 0.858 216 R HN 0.279 nan 8.270 nan 0.000 0.435 217 Y N 0.956 120.964 120.300 -0.487 0.000 2.242 217 Y HA -0.146 4.404 4.550 0.000 0.000 0.291 217 Y C 2.611 178.352 175.900 -0.264 0.000 1.137 217 Y CA 0.924 58.649 58.100 -0.625 0.000 1.181 217 Y CB -0.172 37.505 38.460 -1.306 0.000 0.989 217 Y HN -0.001 nan 8.280 nan 0.000 0.527 218 Q N -0.477 119.281 119.800 -0.070 0.000 2.170 218 Q HA -0.103 4.237 4.340 0.000 0.000 0.203 218 Q C 2.560 178.602 176.000 0.069 0.000 0.976 218 Q CA 1.367 57.193 55.803 0.038 0.000 0.858 218 Q CB -0.791 27.977 28.738 0.050 0.000 0.907 218 Q HN 0.608 nan 8.270 nan 0.000 0.433 219 G N 0.735 109.559 108.800 0.040 0.000 2.422 219 G HA2 -0.155 3.805 3.960 0.000 0.000 0.218 219 G HA3 -0.155 3.805 3.960 0.000 0.000 0.218 219 G C 1.554 176.492 174.900 0.063 0.000 1.140 219 G CA 0.234 45.365 45.100 0.053 0.000 0.775 219 G HN 0.256 nan 8.290 nan 0.000 0.545 220 I N 0.385 121.007 120.570 0.086 0.000 2.252 220 I HA -0.137 4.033 4.170 0.000 0.000 0.245 220 I C 2.741 178.958 176.117 0.168 0.000 1.102 220 I CA 0.400 61.791 61.300 0.152 0.000 1.385 220 I CB -0.207 37.973 38.000 0.300 0.000 1.064 220 I HN 0.009 nan 8.210 nan 0.000 0.414 221 V N 1.167 121.218 119.914 0.228 0.000 2.287 221 V HA -0.337 3.783 4.120 0.000 0.000 0.248 221 V C 2.544 178.691 176.094 0.089 0.000 1.053 221 V CA 2.117 64.512 62.300 0.159 0.000 1.027 221 V CB -0.699 31.237 31.823 0.190 0.000 0.646 221 V HN 0.430 nan 8.190 nan 0.000 0.447 222 K N 0.167 120.617 120.400 0.082 0.000 2.026 222 K HA -0.164 4.156 4.320 0.000 0.000 0.208 222 K C 2.234 178.861 176.600 0.044 0.000 1.048 222 K CA 1.530 57.850 56.287 0.056 0.000 0.929 222 K CB -0.382 32.149 32.500 0.052 0.000 0.713 222 K HN 0.398 nan 8.250 nan 0.000 0.439 223 A N 1.477 124.325 122.820 0.048 0.000 1.883 223 A HA -0.165 4.155 4.320 0.000 0.000 0.217 223 A C 2.153 179.755 177.584 0.029 0.000 1.186 223 A CA 1.566 53.624 52.037 0.036 0.000 0.624 223 A CB -0.723 18.300 19.000 0.038 0.000 0.822 223 A HN 0.349 nan 8.150 nan 0.000 0.444 224 L N -0.894 120.348 121.223 0.032 0.000 2.056 224 L HA -0.162 4.178 4.340 0.000 0.000 0.207 224 L C 2.626 179.504 176.870 0.014 0.000 1.078 224 L CA 1.821 56.671 54.840 0.017 0.000 0.749 224 L CB -0.420 41.643 42.059 0.005 0.000 0.901 224 L HN 0.472 nan 8.230 nan 0.000 0.433 225 K N 0.647 121.059 120.400 0.019 0.000 2.209 225 K HA -0.165 4.155 4.320 0.000 0.000 0.204 225 K C 1.415 178.024 176.600 0.015 0.000 1.048 225 K CA 1.247 57.543 56.287 0.016 0.000 0.940 225 K CB 0.152 32.665 32.500 0.023 0.000 0.729 225 K HN 0.390 nan 8.250 nan 0.000 0.451 226 E N -0.902 119.308 120.200 0.017 0.000 2.474 226 E HA 0.073 4.423 4.350 0.000 0.000 0.195 226 E C 0.519 177.126 176.600 0.012 0.000 1.039 226 E CA 0.308 56.717 56.400 0.014 0.000 0.881 226 E CB 0.600 30.310 29.700 0.016 0.000 0.970 226 E HN 0.525 nan 8.360 nan 0.000 0.486 227 G N 2.792 111.598 108.800 0.011 0.000 2.160 227 G HA2 -0.267 3.693 3.960 0.000 0.000 0.251 227 G HA3 -0.267 3.693 3.960 0.000 0.000 0.251 227 G C -0.052 174.854 174.900 0.010 0.000 1.008 227 G CA 0.453 45.558 45.100 0.009 0.000 0.724 227 G HN 0.293 nan 8.290 nan 0.000 0.514 228 D N 0.789 121.197 120.400 0.013 0.000 2.564 228 D HA 0.344 4.984 4.640 0.000 0.000 0.226 228 D C 1.919 178.228 176.300 0.015 0.000 1.149 228 D CA -0.853 53.155 54.000 0.014 0.000 0.994 228 D CB -0.299 40.510 40.800 0.016 0.000 1.029 228 D HN 0.101 nan 8.370 nan 0.000 0.517 229 I N 1.611 122.189 120.570 0.012 0.000 2.208 229 I HA -0.255 3.915 4.170 0.000 0.000 0.245 229 I C 2.130 178.256 176.117 0.014 0.000 1.097 229 I CA 1.008 62.316 61.300 0.013 0.000 1.363 229 I CB -0.897 37.109 38.000 0.010 0.000 1.051 229 I HN 0.395 nan 8.210 nan 0.000 0.413 230 Q N 1.035 120.842 119.800 0.012 0.000 2.061 230 Q HA -0.184 4.156 4.340 0.000 0.000 0.204 230 Q C 2.204 178.212 176.000 0.014 0.000 0.984 230 Q CA 2.677 58.487 55.803 0.012 0.000 0.846 230 Q CB -0.411 28.333 28.738 0.010 0.000 0.902 230 Q HN 0.436 nan 8.270 nan 0.000 0.421 231 T N 0.122 114.685 114.554 0.015 0.000 2.821 231 T HA -0.052 4.298 4.350 0.000 0.000 0.267 231 T C 1.678 176.389 174.700 0.018 0.000 1.046 231 T CA 1.120 63.230 62.100 0.016 0.000 1.139 231 T CB -0.531 68.349 68.868 0.019 0.000 0.871 231 T HN 0.468 nan 8.240 nan 0.000 0.454 232 A N 1.578 124.413 122.820 0.024 0.000 1.883 232 A HA -0.196 4.124 4.320 0.000 0.000 0.217 232 A C 2.278 179.881 177.584 0.031 0.000 1.186 232 A CA 1.612 53.670 52.037 0.035 0.000 0.624 232 A CB -0.669 18.354 19.000 0.038 0.000 0.822 232 A HN 0.548 nan 8.150 nan 0.000 0.444 233 Q N -0.542 119.272 119.800 0.024 0.000 2.084 233 Q HA -0.167 4.173 4.340 0.000 0.000 0.202 233 Q C 2.028 178.036 176.000 0.014 0.000 0.978 233 Q CA 1.358 57.175 55.803 0.022 0.000 0.844 233 Q CB -0.181 28.568 28.738 0.018 0.000 0.898 233 Q HN 0.445 nan 8.270 nan 0.000 0.426 234 K N 0.872 121.278 120.400 0.009 0.000 2.026 234 K HA -0.117 4.203 4.320 0.000 0.000 0.208 234 K C 2.127 178.721 176.600 -0.011 0.000 1.048 234 K CA 1.055 57.344 56.287 0.003 0.000 0.929 234 K CB -0.474 32.030 32.500 0.007 0.000 0.713 234 K HN 0.254 nan 8.250 nan 0.000 0.439 235 L N 0.852 122.063 121.223 -0.019 0.000 2.046 235 L HA -0.209 4.131 4.340 0.000 0.000 0.208 235 L C 2.764 179.576 176.870 -0.096 0.000 1.077 235 L CA 1.134 55.935 54.840 -0.065 0.000 0.747 235 L CB -0.397 41.619 42.059 -0.072 0.000 0.896 235 L HN 0.165 nan 8.230 nan 0.000 0.432 236 Q N -0.138 119.640 119.800 -0.036 0.000 2.084 236 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 236 Q C 2.078 178.073 176.000 -0.008 0.000 0.978 236 Q CA 2.281 58.081 55.803 -0.005 0.000 0.844 236 Q CB -0.316 28.460 28.738 0.064 0.000 0.898 236 Q HN 0.335 nan 8.270 nan 0.000 0.426 237 T N 0.962 115.514 114.554 -0.004 0.000 2.746 237 T HA -0.119 4.231 4.350 0.000 0.000 0.267 237 T C 1.356 176.048 174.700 -0.012 0.000 1.039 237 T CA 1.381 63.481 62.100 0.001 0.000 1.142 237 T CB -0.175 68.695 68.868 0.005 0.000 0.866 237 T HN 0.303 nan 8.240 nan 0.000 0.444 238 E N 0.574 120.755 120.200 -0.032 0.000 2.110 238 E HA -0.068 4.282 4.350 0.000 0.000 0.193 238 E C 2.541 179.104 176.600 -0.061 0.000 0.988 238 E CA 0.605 56.982 56.400 -0.038 0.000 0.804 238 E CB -0.651 29.024 29.700 -0.042 0.000 0.745 238 E HN 0.500 nan 8.360 nan 0.000 0.458 239 C N 1.294 120.528 119.300 -0.109 0.000 2.446 239 C HA -0.067 4.393 4.460 0.000 0.000 0.277 239 C C 2.351 177.337 174.990 -0.006 0.000 1.275 239 C CA 0.535 59.483 59.018 -0.116 0.000 1.727 239 C CB -1.055 26.551 27.740 -0.224 0.000 2.010 239 C HN 0.403 nan 8.230 nan 0.000 0.486 240 N N 0.897 119.604 118.700 0.011 0.000 2.244 240 N HA -0.072 4.668 4.740 0.000 0.000 0.183 240 N C 1.671 177.193 175.510 0.020 0.000 1.016 240 N CA 0.944 54.014 53.050 0.033 0.000 0.866 240 N CB -0.313 38.195 38.487 0.036 0.000 0.980 240 N HN 0.559 nan 8.380 nan 0.000 0.430 241 K N 0.084 120.490 120.400 0.011 0.000 2.097 241 K HA -0.009 4.311 4.320 0.000 0.000 0.206 241 K C 1.753 178.362 176.600 0.014 0.000 1.049 241 K CA 0.733 57.027 56.287 0.013 0.000 0.933 241 K CB -0.043 32.464 32.500 0.012 0.000 0.717 241 K HN -0.018 nan 8.250 nan 0.000 0.442 242 V N 1.593 121.515 119.914 0.012 0.000 2.379 242 V HA -0.204 3.916 4.120 0.000 0.000 0.245 242 V C 2.102 178.207 176.094 0.018 0.000 1.044 242 V CA 1.479 63.789 62.300 0.017 0.000 1.036 242 V CB -0.305 31.526 31.823 0.013 0.000 0.664 242 V HN 0.268 nan 8.190 nan 0.000 0.453 243 I N 0.128 120.716 120.570 0.030 0.000 2.286 243 I HA -0.230 3.940 4.170 0.000 0.000 0.248 243 I C 2.233 178.353 176.117 0.004 0.000 1.115 243 I CA 1.428 62.748 61.300 0.033 0.000 1.392 243 I CB -0.487 37.551 38.000 0.063 0.000 1.065 243 I HN 0.316 nan 8.210 nan 0.000 0.418 244 D N 0.825 121.227 120.400 0.003 0.000 2.104 244 D HA -0.205 4.435 4.640 0.000 0.000 0.194 244 D C 1.982 178.263 176.300 -0.031 0.000 0.994 244 D CA 1.232 55.227 54.000 -0.008 0.000 0.830 244 D CB -0.337 40.465 40.800 0.003 0.000 0.959 244 D HN 0.167 nan 8.370 nan 0.000 0.452 245 L N 0.463 121.668 121.223 -0.029 0.000 2.017 245 L HA -0.103 4.237 4.340 0.000 0.000 0.208 245 L C 2.147 178.938 176.870 -0.133 0.000 1.073 245 L CA 1.442 56.241 54.840 -0.068 0.000 0.745 245 L CB -0.556 41.488 42.059 -0.024 0.000 0.894 245 L HN 0.052 nan 8.230 nan 0.000 0.432 246 L N -0.925 120.249 121.223 -0.081 0.000 2.079 246 L HA -0.253 4.087 4.340 0.000 0.000 0.210 246 L C 2.544 179.341 176.870 -0.121 0.000 1.081 246 L CA 1.460 56.246 54.840 -0.091 0.000 0.752 246 L CB -0.540 41.498 42.059 -0.034 0.000 0.896 246 L HN 0.312 nan 8.230 nan 0.000 0.433 247 I N -0.328 120.185 120.570 -0.095 0.000 2.315 247 I HA -0.280 3.890 4.170 0.000 0.000 0.248 247 I C 2.510 178.554 176.117 -0.121 0.000 1.117 247 I CA 1.326 62.572 61.300 -0.091 0.000 1.404 247 I CB -0.203 37.764 38.000 -0.056 0.000 1.071 247 I HN 0.236 nan 8.210 nan 0.000 0.419 248 K N 0.222 120.521 120.400 -0.169 0.000 2.057 248 K HA -0.138 4.182 4.320 0.000 0.000 0.206 248 K C 2.144 178.481 176.600 -0.440 0.000 1.050 248 K CA 2.005 58.151 56.287 -0.236 0.000 0.935 248 K CB -0.252 32.098 32.500 -0.251 0.000 0.715 248 K HN 0.446 nan 8.250 nan 0.000 0.439 249 T N -2.231 111.983 114.554 -0.566 0.000 2.985 249 T HA 0.114 4.464 4.350 0.000 0.000 0.266 249 T C 0.826 175.414 174.700 -0.187 0.000 1.076 249 T CA 0.486 62.273 62.100 -0.522 0.000 1.135 249 T CB 0.126 68.758 68.868 -0.394 0.000 0.890 249 T HN 0.283 nan 8.240 nan 0.000 0.480 250 G N 0.057 108.763 108.800 -0.158 0.000 3.438 250 G HA2 0.041 4.001 3.960 0.000 0.000 0.684 250 G HA3 0.041 4.001 3.960 0.000 0.000 0.684 250 G C 0.177 174.982 174.900 -0.158 0.000 1.192 250 G CA -0.485 44.545 45.100 -0.118 0.000 1.013 250 G HN 0.242 nan 8.290 nan 0.000 0.530 251 V N 3.277 123.056 119.914 -0.226 0.000 2.233 251 V HA -0.144 3.976 4.120 0.000 0.000 0.247 251 V C 2.696 178.754 176.094 -0.060 0.000 1.050 251 V CA 2.753 64.946 62.300 -0.179 0.000 1.010 251 V CB -0.878 30.812 31.823 -0.222 0.000 0.637 251 V HN 0.706 nan 8.190 nan 0.000 0.444 252 F N 1.523 121.384 119.950 -0.149 0.000 2.102 252 F HA -0.142 4.385 4.527 0.000 0.000 0.298 252 F C 2.657 178.351 175.800 -0.178 0.000 1.105 252 F CA 1.734 59.617 58.000 -0.195 0.000 1.239 252 F CB -1.337 37.467 39.000 -0.328 0.000 0.991 252 F HN 0.233 nan 8.300 nan 0.000 0.474 253 R N 0.342 120.827 120.500 -0.025 0.000 2.115 253 R HA 0.025 4.365 4.340 0.000 0.000 0.230 253 R C 2.379 178.664 176.300 -0.025 0.000 1.111 253 R CA 1.354 57.434 56.100 -0.034 0.000 0.976 253 R CB -1.456 28.822 30.300 -0.037 0.000 0.870 253 R HN 0.292 nan 8.270 nan 0.000 0.445 254 G N 1.971 110.754 108.800 -0.028 0.000 2.402 254 G HA2 -0.155 3.805 3.960 0.000 0.000 0.216 254 G HA3 -0.155 3.805 3.960 0.000 0.000 0.216 254 G C 1.546 176.448 174.900 0.003 0.000 1.162 254 G CA 0.505 45.594 45.100 -0.018 0.000 0.777 254 G HN 0.165 nan 8.290 nan 0.000 0.539 255 L N -0.079 121.154 121.223 0.016 0.000 2.056 255 L HA -0.032 4.308 4.340 0.000 0.000 0.207 255 L C 2.953 179.818 176.870 -0.008 0.000 1.078 255 L CA 1.222 56.077 54.840 0.025 0.000 0.749 255 L CB -0.271 41.818 42.059 0.051 0.000 0.901 255 L HN 0.155 nan 8.230 nan 0.000 0.433 256 K N -0.706 119.677 120.400 -0.028 0.000 2.097 256 K HA -0.123 4.197 4.320 0.000 0.000 0.206 256 K C 2.069 178.616 176.600 -0.089 0.000 1.049 256 K CA 1.687 57.935 56.287 -0.064 0.000 0.933 256 K CB -0.210 32.248 32.500 -0.070 0.000 0.717 256 K HN 0.284 nan 8.250 nan 0.000 0.442 257 T N 0.919 115.413 114.554 -0.101 0.000 2.777 257 T HA -0.093 4.257 4.350 0.000 0.000 0.266 257 T C 2.009 176.562 174.700 -0.245 0.000 1.040 257 T CA 1.040 63.014 62.100 -0.211 0.000 1.141 257 T CB -0.122 68.670 68.868 -0.126 0.000 0.868 257 T HN -0.061 nan 8.240 nan 0.000 0.444 258 V N 1.620 121.508 119.914 -0.042 0.000 2.295 258 V HA -0.121 3.999 4.120 0.000 0.000 0.246 258 V C 2.483 178.575 176.094 -0.004 0.000 1.049 258 V CA 1.510 63.848 62.300 0.064 0.000 1.024 258 V CB -0.675 31.202 31.823 0.090 0.000 0.648 258 V HN 0.432 nan 8.190 nan 0.000 0.447 259 L N -0.462 120.724 121.223 -0.063 0.000 2.131 259 L HA -0.217 4.123 4.340 0.000 0.000 0.210 259 L C 2.556 179.340 176.870 -0.143 0.000 1.092 259 L CA 1.844 56.596 54.840 -0.147 0.000 0.759 259 L CB -0.750 41.218 42.059 -0.152 0.000 0.903 259 L HN 0.496 nan 8.230 nan 0.000 0.435 260 H N -0.817 118.114 119.070 -0.231 0.000 2.357 260 H HA -0.184 4.372 4.556 0.000 0.000 0.301 260 H C 1.842 177.079 175.328 -0.151 0.000 1.082 260 H CA 1.680 57.583 56.048 -0.242 0.000 1.342 260 H CB -0.074 29.473 29.762 -0.358 0.000 1.389 260 H HN 0.215 nan 8.280 nan 0.000 0.511 261 Y N -0.251 119.950 120.300 -0.164 0.000 2.571 261 Y HA 0.003 4.553 4.550 0.000 0.000 0.294 261 Y C 1.796 177.602 175.900 -0.157 0.000 1.141 261 Y CA 0.646 58.632 58.100 -0.192 0.000 1.308 261 Y CB -0.311 38.118 38.460 -0.051 0.000 1.002 261 Y HN 0.324 nan 8.280 nan 0.000 0.551 262 M N -0.667 118.913 119.600 -0.033 0.000 2.431 262 M HA 0.042 4.522 4.480 0.000 0.000 0.237 262 M C -0.210 176.008 176.300 -0.137 0.000 1.130 262 M CA 0.417 55.672 55.300 -0.076 0.000 1.002 262 M CB 0.244 32.756 32.600 -0.146 0.000 1.524 262 M HN 0.017 nan 8.290 nan 0.000 0.482 263 D N -0.507 119.798 120.400 -0.158 0.000 2.945 263 D HA -0.151 4.489 4.640 0.000 0.000 0.225 263 D C 0.826 177.046 176.300 -0.134 0.000 1.158 263 D CA 0.452 54.367 54.000 -0.141 0.000 0.805 263 D CB -1.324 39.426 40.800 -0.085 0.000 1.098 263 D HN 0.232 nan 8.370 nan 0.000 0.426 264 V N -0.792 119.002 119.914 -0.200 0.000 2.575 264 V HA -0.002 4.118 4.120 0.000 0.000 0.242 264 V C 1.244 177.265 176.094 -0.121 0.000 1.045 264 V CA 0.691 62.862 62.300 -0.214 0.000 1.065 264 V CB 0.628 32.179 31.823 -0.454 0.000 0.717 264 V HN 0.065 nan 8.190 nan 0.000 0.467 265 V N 0.738 120.595 119.914 -0.094 0.000 2.370 265 V HA 0.265 4.385 4.120 0.000 0.000 0.279 265 V C 1.178 177.324 176.094 0.086 0.000 1.029 265 V CA 0.164 62.443 62.300 -0.034 0.000 0.870 265 V CB 1.296 33.083 31.823 -0.061 0.000 0.984 265 V HN 0.341 nan 8.190 nan 0.000 0.451 266 S N 3.718 119.451 115.700 0.055 0.000 2.356 266 S HA -0.030 4.440 4.470 0.000 0.000 0.223 266 S C 0.591 175.210 174.600 0.032 0.000 1.032 266 S CA 1.003 59.263 58.200 0.099 0.000 1.005 266 S CB 0.122 63.344 63.200 0.037 0.000 0.867 266 S HN 0.541 nan 8.310 nan 0.000 0.449 267 V N 3.321 123.193 119.914 -0.070 0.000 2.443 267 V HA 0.298 4.418 4.120 0.000 0.000 0.293 267 V C -2.184 173.810 176.094 -0.166 0.000 1.021 267 V CA -1.591 60.604 62.300 -0.175 0.000 0.848 267 V CB 1.920 33.702 31.823 -0.069 0.000 0.998 267 V HN 0.141 nan 8.190 nan 0.000 0.424 268 P HA 0.153 nan 4.420 nan 0.000 0.259 268 P C -0.116 177.138 177.300 -0.077 0.000 1.480 268 P CA 0.089 63.085 63.100 -0.174 0.000 0.842 268 P CB 0.217 31.763 31.700 -0.256 0.000 1.513 269 L N -0.331 120.883 121.223 -0.016 0.000 2.379 269 L HA 0.350 4.691 4.340 0.000 0.000 0.269 269 L C 0.776 177.741 176.870 0.160 0.000 1.084 269 L CA -0.718 54.154 54.840 0.054 0.000 0.802 269 L CB 0.977 43.070 42.059 0.057 0.000 1.175 269 L HN -0.006 nan 8.230 nan 0.000 0.448 270 C N 0.888 120.274 119.300 0.143 0.000 2.407 270 C HA 0.480 4.940 4.460 0.000 0.000 0.366 270 C C 0.589 175.692 174.990 0.188 0.000 1.213 270 C CA -0.810 58.328 59.018 0.201 0.000 2.011 270 C CB 1.621 29.338 27.740 -0.039 0.000 2.306 270 C HN 0.740 nan 8.230 nan 0.000 0.527 271 R N 1.277 121.868 120.500 0.152 0.000 2.539 271 R HA 0.222 4.562 4.340 0.000 0.000 0.275 271 R C -0.061 176.337 176.300 0.164 0.000 1.077 271 R CA -0.391 55.691 56.100 -0.030 0.000 1.097 271 R CB 0.508 30.658 30.300 -0.250 0.000 1.018 271 R HN 0.537 nan 8.270 nan 0.000 0.483 272 K N 2.954 123.384 120.400 0.051 0.000 2.380 272 K HA 0.022 4.342 4.320 0.000 0.000 0.267 272 K C -1.370 175.234 176.600 0.006 0.000 0.990 272 K CA -1.021 55.292 56.287 0.044 0.000 0.946 272 K CB 0.377 32.879 32.500 0.002 0.000 0.937 272 K HN 0.492 nan 8.250 nan 0.000 0.491 273 P HA -0.054 nan 4.420 nan 0.000 0.239 273 P C -0.102 177.157 177.300 -0.067 0.000 1.184 273 P CA 0.288 63.336 63.100 -0.087 0.000 0.760 273 P CB 0.135 31.752 31.700 -0.138 0.000 0.884 274 F N 1.422 121.394 119.950 0.036 0.000 2.578 274 F HA 0.301 4.828 4.527 0.000 0.000 0.376 274 F C 1.853 177.673 175.800 0.033 0.000 1.085 274 F CA 0.502 58.529 58.000 0.046 0.000 1.260 274 F CB 0.119 39.171 39.000 0.086 0.000 1.095 274 F HN -0.088 nan 8.300 nan 0.000 0.573 275 G N 3.562 112.500 108.800 0.230 0.000 2.537 275 G HA2 0.597 4.557 3.960 0.000 0.000 0.297 275 G HA3 0.597 4.557 3.960 0.000 0.000 0.297 275 G C -2.579 172.399 174.900 0.131 0.000 1.310 275 G CA -1.244 43.940 45.100 0.139 0.000 1.027 275 G HN 0.429 nan 8.290 nan 0.000 0.505 276 P HA 0.298 nan 4.420 nan 0.000 0.277 276 P C -0.277 177.075 177.300 0.087 0.000 1.271 276 P CA -0.423 62.722 63.100 0.074 0.000 0.795 276 P CB 1.203 32.936 31.700 0.055 0.000 1.101 277 V N 1.495 121.458 119.914 0.082 0.000 2.637 277 V HA 0.004 4.124 4.120 0.000 0.000 0.296 277 V C 1.027 177.215 176.094 0.156 0.000 1.046 277 V CA 0.109 62.482 62.300 0.122 0.000 1.066 277 V CB 0.053 31.944 31.823 0.113 0.000 0.968 277 V HN 0.605 nan 8.190 nan 0.000 0.483 278 D N 3.599 124.140 120.400 0.235 0.000 2.417 278 D HA 0.003 4.643 4.640 0.000 0.000 0.250 278 D C 1.177 177.549 176.300 0.120 0.000 1.166 278 D CA 0.182 54.279 54.000 0.161 0.000 0.881 278 D CB 1.006 41.898 40.800 0.153 0.000 1.164 278 D HN 0.668 nan 8.370 nan 0.000 0.467 279 E N 2.595 122.827 120.200 0.054 0.000 2.267 279 E HA -0.228 4.122 4.350 0.000 0.000 0.197 279 E C 1.733 178.331 176.600 -0.003 0.000 0.998 279 E CA 0.781 57.210 56.400 0.048 0.000 0.830 279 E CB 0.082 29.802 29.700 0.035 0.000 0.751 279 E HN 0.588 nan 8.360 nan 0.000 0.491 280 K N 0.006 120.332 120.400 -0.124 0.000 2.442 280 K HA -0.154 4.166 4.320 0.000 0.000 0.198 280 K C 0.901 177.369 176.600 -0.219 0.000 1.044 280 K CA 1.175 57.331 56.287 -0.218 0.000 0.948 280 K CB -0.078 32.207 32.500 -0.358 0.000 0.762 280 K HN 0.158 nan 8.250 nan 0.000 0.472 281 Y N 1.168 121.496 120.300 0.047 0.000 2.462 281 Y HA 0.223 4.774 4.550 0.000 0.000 0.261 281 Y C 1.740 177.686 175.900 0.076 0.000 1.146 281 Y CA -0.322 57.811 58.100 0.055 0.000 1.283 281 Y CB 0.052 38.545 38.460 0.055 0.000 1.090 281 Y HN -0.088 nan 8.280 nan 0.000 0.526 282 L N 0.285 121.633 121.223 0.209 0.000 2.079 282 L HA -0.152 4.188 4.340 0.000 0.000 0.210 282 L C -0.475 176.465 176.870 0.117 0.000 1.081 282 L CA 1.209 56.170 54.840 0.201 0.000 0.752 282 L CB -1.691 40.477 42.059 0.182 0.000 0.896 282 L HN 0.151 nan 8.230 nan 0.000 0.433 283 P HA -0.173 nan 4.420 nan 0.000 0.215 283 P C 1.323 178.651 177.300 0.047 0.000 1.153 283 P CA 1.337 64.454 63.100 0.029 0.000 0.853 283 P CB 0.069 31.784 31.700 0.024 0.000 0.788 284 E N -0.765 119.492 120.200 0.095 0.000 2.106 284 E HA -0.096 4.255 4.350 0.000 0.000 0.192 284 E C 2.011 178.675 176.600 0.106 0.000 0.984 284 E CA 0.797 57.256 56.400 0.099 0.000 0.806 284 E CB -0.566 29.214 29.700 0.134 0.000 0.750 284 E HN 0.236 nan 8.360 nan 0.000 0.458 285 L N 0.973 122.286 121.223 0.151 0.000 2.093 285 L HA -0.169 4.171 4.340 0.000 0.000 0.208 285 L C 2.387 179.375 176.870 0.196 0.000 1.085 285 L CA 1.140 56.099 54.840 0.197 0.000 0.755 285 L CB -0.265 41.964 42.059 0.283 0.000 0.904 285 L HN 0.029 nan 8.230 nan 0.000 0.435 286 K N 0.091 120.522 120.400 0.051 0.000 2.057 286 K HA -0.128 4.192 4.320 0.000 0.000 0.207 286 K C 2.255 178.820 176.600 -0.058 0.000 1.049 286 K CA 1.344 57.514 56.287 -0.195 0.000 0.931 286 K CB -0.246 32.013 32.500 -0.401 0.000 0.714 286 K HN 0.267 nan 8.250 nan 0.000 0.440 287 A N 1.508 124.320 122.820 -0.013 0.000 1.902 287 A HA -0.165 4.155 4.320 0.000 0.000 0.217 287 A C 2.099 179.709 177.584 0.043 0.000 1.181 287 A CA 1.186 53.229 52.037 0.010 0.000 0.623 287 A CB -0.496 18.516 19.000 0.019 0.000 0.818 287 A HN 0.242 nan 8.150 nan 0.000 0.443 288 L N -0.252 121.012 121.223 0.069 0.000 2.046 288 L HA -0.034 4.306 4.340 0.000 0.000 0.208 288 L C 2.654 179.591 176.870 0.112 0.000 1.077 288 L CA 2.200 57.093 54.840 0.089 0.000 0.747 288 L CB -0.815 41.301 42.059 0.095 0.000 0.896 288 L HN 0.330 nan 8.230 nan 0.000 0.432 289 A N -0.922 121.974 122.820 0.128 0.000 1.902 289 A HA -0.288 4.032 4.320 0.000 0.000 0.217 289 A C 2.270 179.918 177.584 0.107 0.000 1.181 289 A CA 1.822 53.945 52.037 0.145 0.000 0.623 289 A CB -0.747 18.373 19.000 0.201 0.000 0.818 289 A HN 0.606 nan 8.150 nan 0.000 0.443 290 Q N -0.220 119.618 119.800 0.063 0.000 2.050 290 Q HA -0.225 4.115 4.340 0.000 0.000 0.202 290 Q C 2.206 178.240 176.000 0.058 0.000 0.980 290 Q CA 2.380 58.207 55.803 0.040 0.000 0.840 290 Q CB -0.461 28.282 28.738 0.008 0.000 0.898 290 Q HN 0.747 nan 8.270 nan 0.000 0.424 291 Q N -0.448 119.393 119.800 0.069 0.000 2.020 291 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 291 Q C 2.108 178.180 176.000 0.119 0.000 0.982 291 Q CA 1.756 57.606 55.803 0.080 0.000 0.838 291 Q CB -0.195 28.592 28.738 0.081 0.000 0.899 291 Q HN 0.528 nan 8.270 nan 0.000 0.423 292 L N -0.058 121.268 121.223 0.172 0.000 2.083 292 L HA -0.221 4.119 4.340 0.000 0.000 0.209 292 L C 2.646 179.640 176.870 0.207 0.000 1.083 292 L CA 1.080 56.091 54.840 0.285 0.000 0.752 292 L CB -0.371 41.902 42.059 0.357 0.000 0.899 292 L HN 0.372 nan 8.230 nan 0.000 0.433 293 M N -1.105 118.582 119.600 0.144 0.000 2.175 293 M HA -0.167 4.313 4.480 0.000 0.000 0.264 293 M C 2.209 178.520 176.300 0.018 0.000 1.063 293 M CA 1.401 56.754 55.300 0.088 0.000 1.119 293 M CB -0.263 32.386 32.600 0.080 0.000 1.377 293 M HN 0.243 nan 8.290 nan 0.000 0.415 294 Q N -0.092 119.722 119.800 0.022 0.000 2.378 294 Q HA -0.089 4.251 4.340 0.000 0.000 0.205 294 Q C 1.605 177.587 176.000 -0.031 0.000 0.954 294 Q CA 0.986 56.786 55.803 -0.006 0.000 0.901 294 Q CB -0.228 28.515 28.738 0.007 0.000 0.981 294 Q HN 0.634 nan 8.270 nan 0.000 0.483 295 E N 0.594 120.782 120.200 -0.020 0.000 2.028 295 E HA -0.051 4.299 4.350 0.000 0.000 0.190 295 E C 0.714 177.179 176.600 -0.225 0.000 0.984 295 E CA 0.503 56.872 56.400 -0.050 0.000 0.800 295 E CB 0.519 30.270 29.700 0.085 0.000 0.758 295 E HN 0.049 nan 8.360 nan 0.000 0.448 296 R N 0.000 120.255 120.500 -0.409 0.000 2.786 296 R HA 0.000 4.340 4.340 0.000 0.000 0.208 296 R CA 0.000 55.713 56.100 -0.646 0.000 0.921 296 R CB 0.000 29.662 30.300 -1.064 0.000 0.687 296 R HN 0.000 nan 8.270 nan 0.000 0.535