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 2jbf_1_C DATA FIRST_RESID 11 DATA SEQUENCE LPPERPLTNL QQQIQQLVSR QPNLTAGLYF FNLDSGASLN VGGDQVFPAA DATA SEQUENCE STIKFPILVA FFKAVDEGRV TLQERLTMRP DLIAPEAGTL QYQKPNSQYA DATA SEQUENCE ALEVAELMIT ISDNTATNMI IDRLGGAAEL NQQFQEWGLE NTVINNPEPD DATA SEQUENCE MKGTNTTSPR DLATLMLKIG QGEILSPRSR DRLLDIMRRT VTNTLLPAGL DATA SEQUENCE GKGATIAHKT GDIGIVVGDA GMVDMPNGQR YVAAMMVKRP YNDPRGSELI DATA SEQUENCE RQVSRMVYQA FEKL 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 11 L HA 0.000 nan 4.340 nan 0.000 0.249 11 L C 0.000 176.942 176.870 0.119 0.000 1.165 11 L CA 0.000 54.904 54.840 0.108 0.000 0.813 11 L CB 0.000 42.125 42.059 0.110 0.000 0.961 12 P HA 0.457 nan 4.420 nan 0.000 0.274 12 P C -2.757 174.637 177.300 0.157 0.000 1.237 12 P CA -1.054 62.106 63.100 0.100 0.000 0.793 12 P CB -0.271 31.452 31.700 0.038 0.000 0.977 13 P HA 0.080 nan 4.420 nan 0.000 0.268 13 P C -0.014 177.385 177.300 0.164 0.000 1.205 13 P CA 0.055 63.227 63.100 0.119 0.000 0.771 13 P CB 0.571 32.313 31.700 0.070 0.000 0.858 14 E N 2.750 123.086 120.200 0.228 0.000 2.465 14 E HA -0.037 4.314 4.350 0.002 0.000 0.260 14 E C -0.226 176.453 176.600 0.131 0.000 0.980 14 E CA 0.003 56.568 56.400 0.276 0.000 0.927 14 E CB 0.291 30.163 29.700 0.286 0.000 0.934 14 E HN 0.257 nan 8.360 nan 0.000 0.459 15 R N 5.559 126.104 120.500 0.076 0.000 2.443 15 R HA 0.284 4.625 4.340 0.002 0.000 0.287 15 R C -2.521 173.795 176.300 0.027 0.000 1.425 15 R CA -1.937 54.182 56.100 0.031 0.000 1.300 15 R CB 1.179 31.472 30.300 -0.011 0.000 1.129 15 R HN 0.397 nan 8.270 nan 0.000 0.577 16 P HA -0.020 nan 4.420 nan 0.000 0.266 16 P C -0.086 177.222 177.300 0.013 0.000 1.195 16 P CA 0.068 63.192 63.100 0.041 0.000 0.768 16 P CB 0.736 32.466 31.700 0.050 0.000 0.838 17 L N 3.453 124.675 121.223 -0.002 0.000 2.358 17 L HA 0.078 4.419 4.340 0.002 0.000 0.274 17 L C 1.408 178.260 176.870 -0.031 0.000 1.136 17 L CA -0.000 54.825 54.840 -0.025 0.000 0.970 17 L CB -0.260 41.768 42.059 -0.053 0.000 1.314 17 L HN 0.484 nan 8.230 nan 0.000 0.427 18 T N 0.471 115.014 114.554 -0.019 0.000 2.684 18 T HA -0.174 4.177 4.350 0.002 0.000 0.267 18 T C 1.663 176.348 174.700 -0.025 0.000 1.036 18 T CA 1.592 63.683 62.100 -0.014 0.000 1.148 18 T CB -0.033 68.831 68.868 -0.007 0.000 0.863 18 T HN 0.519 nan 8.240 nan 0.000 0.436 19 N N 1.050 119.729 118.700 -0.035 0.000 2.188 19 N HA 0.008 4.749 4.740 0.002 0.000 0.184 19 N C 1.736 177.211 175.510 -0.057 0.000 1.018 19 N CA 0.546 53.572 53.050 -0.041 0.000 0.858 19 N CB -0.629 37.833 38.487 -0.042 0.000 0.989 19 N HN 0.203 nan 8.380 nan 0.000 0.426 20 L N 1.759 122.934 121.223 -0.080 0.000 2.046 20 L HA -0.100 4.241 4.340 0.002 0.000 0.208 20 L C 2.151 178.967 176.870 -0.091 0.000 1.077 20 L CA 1.559 56.330 54.840 -0.115 0.000 0.747 20 L CB -0.572 41.381 42.059 -0.177 0.000 0.896 20 L HN 0.072 nan 8.230 nan 0.000 0.432 21 Q N -0.445 119.318 119.800 -0.062 0.000 2.077 21 Q HA -0.300 4.041 4.340 0.002 0.000 0.206 21 Q C 2.260 178.247 176.000 -0.022 0.000 0.989 21 Q CA 2.331 58.116 55.803 -0.031 0.000 0.853 21 Q CB -0.368 28.366 28.738 -0.006 0.000 0.907 21 Q HN 0.680 nan 8.270 nan 0.000 0.418 22 Q N 0.032 119.818 119.800 -0.024 0.000 2.079 22 Q HA -0.150 4.191 4.340 0.002 0.000 0.200 22 Q C 2.223 178.210 176.000 -0.023 0.000 0.974 22 Q CA 1.050 56.843 55.803 -0.016 0.000 0.840 22 Q CB 0.018 28.747 28.738 -0.015 0.000 0.898 22 Q HN 0.435 nan 8.270 nan 0.000 0.430 23 Q N -0.050 119.728 119.800 -0.038 0.000 2.061 23 Q HA -0.179 4.162 4.340 0.002 0.000 0.204 23 Q C 2.010 177.986 176.000 -0.040 0.000 0.984 23 Q CA 1.069 56.846 55.803 -0.043 0.000 0.846 23 Q CB 0.004 28.705 28.738 -0.063 0.000 0.902 23 Q HN 0.359 nan 8.270 nan 0.000 0.421 24 I N 0.415 120.955 120.570 -0.049 0.000 2.353 24 I HA -0.198 3.973 4.170 0.002 0.000 0.248 24 I C 2.373 178.486 176.117 -0.008 0.000 1.119 24 I CA 1.141 62.417 61.300 -0.040 0.000 1.417 24 I CB -0.975 36.989 38.000 -0.060 0.000 1.078 24 I HN 0.266 nan 8.210 nan 0.000 0.421 25 Q N 1.439 121.239 119.800 -0.000 0.000 2.096 25 Q HA -0.280 4.061 4.340 0.002 0.000 0.204 25 Q C 2.203 178.211 176.000 0.013 0.000 0.982 25 Q CA 2.194 58.007 55.803 0.017 0.000 0.850 25 Q CB -0.252 28.497 28.738 0.019 0.000 0.901 25 Q HN 0.473 nan 8.270 nan 0.000 0.422 26 Q N -0.511 119.290 119.800 0.002 0.000 2.020 26 Q HA -0.157 4.184 4.340 0.002 0.000 0.202 26 Q C 1.905 177.906 176.000 0.002 0.000 0.982 26 Q CA 1.740 57.544 55.803 0.001 0.000 0.838 26 Q CB -0.563 28.172 28.738 -0.006 0.000 0.899 26 Q HN 0.484 nan 8.270 nan 0.000 0.423 27 L N 0.084 121.305 121.223 -0.004 0.000 1.990 27 L HA -0.150 4.191 4.340 0.002 0.000 0.213 27 L C 2.332 179.208 176.870 0.009 0.000 1.072 27 L CA 2.274 57.112 54.840 -0.003 0.000 0.755 27 L CB -0.881 41.169 42.059 -0.014 0.000 0.889 27 L HN 0.375 nan 8.230 nan 0.000 0.432 28 V N -4.037 115.888 119.914 0.018 0.000 2.667 28 V HA -0.096 4.025 4.120 0.002 0.000 0.252 28 V C 2.230 178.345 176.094 0.035 0.000 1.065 28 V CA 1.732 64.052 62.300 0.034 0.000 1.083 28 V CB -0.852 31.002 31.823 0.051 0.000 0.692 28 V HN 0.452 nan 8.190 nan 0.000 0.468 29 S N 0.462 116.179 115.700 0.028 0.000 2.406 29 S HA 0.038 4.509 4.470 0.002 0.000 0.228 29 S C 1.659 176.271 174.600 0.021 0.000 1.020 29 S CA 0.769 58.984 58.200 0.026 0.000 0.965 29 S CB -0.352 62.861 63.200 0.021 0.000 0.798 29 S HN 0.498 nan 8.310 nan 0.000 0.488 30 R N 2.074 122.584 120.500 0.016 0.000 2.535 30 R HA 0.207 4.548 4.340 0.002 0.000 0.233 30 R C -0.306 176.003 176.300 0.015 0.000 1.202 30 R CA 0.195 56.303 56.100 0.012 0.000 1.205 30 R CB -0.583 29.721 30.300 0.007 0.000 1.153 30 R HN 0.411 nan 8.270 nan 0.000 0.512 31 Q N 0.611 120.423 119.800 0.021 0.000 2.523 31 Q HA 0.354 4.695 4.340 0.002 0.000 0.251 31 Q C -2.448 173.568 176.000 0.027 0.000 1.033 31 Q CA -2.177 53.640 55.803 0.024 0.000 0.746 31 Q CB 1.896 30.652 28.738 0.030 0.000 1.189 31 Q HN -0.008 nan 8.270 nan 0.000 0.508 32 P HA 0.129 nan 4.420 nan 0.000 0.271 32 P C 0.182 177.499 177.300 0.029 0.000 1.216 32 P CA 0.085 63.199 63.100 0.024 0.000 0.776 32 P CB 0.623 32.335 31.700 0.020 0.000 0.881 33 N N -0.856 117.863 118.700 0.031 0.000 2.955 33 N HA -0.173 4.568 4.740 0.002 0.000 0.230 33 N C -0.462 175.075 175.510 0.045 0.000 0.891 33 N CA 1.094 54.166 53.050 0.036 0.000 1.002 33 N CB -1.669 36.839 38.487 0.035 0.000 1.063 33 N HN 0.371 nan 8.380 nan 0.000 0.601 34 L N 1.046 122.298 121.223 0.048 0.000 2.322 34 L HA 0.505 4.846 4.340 0.002 0.000 0.279 34 L C 0.233 177.151 176.870 0.079 0.000 1.036 34 L CA -0.209 54.669 54.840 0.063 0.000 0.807 34 L CB 1.833 43.924 42.059 0.054 0.000 1.226 34 L HN -0.122 nan 8.230 nan 0.000 0.433 35 T N 2.051 116.674 114.554 0.116 0.000 2.906 35 T HA 0.628 4.979 4.350 0.002 0.000 0.302 35 T C -0.388 174.471 174.700 0.264 0.000 1.002 35 T CA -0.492 61.700 62.100 0.152 0.000 0.988 35 T CB 1.591 70.530 68.868 0.119 0.000 0.972 35 T HN 0.659 nan 8.240 nan 0.000 0.447 36 A N 2.408 125.362 122.820 0.223 0.000 2.340 36 A HA 0.968 5.289 4.320 0.002 0.000 0.331 36 A C 0.225 177.973 177.584 0.272 0.000 1.140 36 A CA -0.814 51.339 52.037 0.192 0.000 0.801 36 A CB 1.315 20.377 19.000 0.102 0.000 1.234 36 A HN 0.968 nan 8.150 nan 0.000 0.469 37 G N 0.322 109.212 108.800 0.151 0.000 2.662 37 G HA2 0.709 4.670 3.960 0.002 0.000 0.302 37 G HA3 0.709 4.670 3.960 0.002 0.000 0.302 37 G C -1.209 173.704 174.900 0.022 0.000 1.389 37 G CA -0.390 44.817 45.100 0.178 0.000 0.998 37 G HN 1.660 nan 8.290 nan 0.000 0.502 38 L N -0.308 120.996 121.223 0.135 0.000 2.506 38 L HA 0.881 5.222 4.340 0.002 0.000 0.257 38 L C -1.728 175.296 176.870 0.256 0.000 0.964 38 L CA -1.390 53.541 54.840 0.152 0.000 0.836 38 L CB 2.112 44.322 42.059 0.251 0.000 1.384 38 L HN 0.529 nan 8.230 nan 0.000 0.410 39 Y N 2.032 122.346 120.300 0.022 0.000 2.362 39 Y HA 0.787 5.338 4.550 0.001 0.000 0.326 39 Y C -2.064 173.816 175.900 -0.034 0.000 1.083 39 Y CA -0.754 57.396 58.100 0.083 0.000 1.073 39 Y CB 1.677 40.163 38.460 0.044 0.000 1.211 39 Y HN 0.610 nan 8.280 nan 0.000 0.433 40 F N 6.689 126.406 119.950 -0.389 0.000 2.565 40 F HA 0.624 5.152 4.527 0.000 0.000 0.313 40 F C -1.330 174.393 175.800 -0.129 0.000 1.091 40 F CA -1.076 56.878 58.000 -0.077 0.000 0.915 40 F CB 2.065 41.058 39.000 -0.011 0.000 1.208 40 F HN 0.386 nan 8.300 nan 0.000 0.453 41 F N 3.313 123.358 119.950 0.158 0.000 2.588 41 F HA 0.369 4.897 4.527 0.001 0.000 0.318 41 F C -1.100 174.770 175.800 0.117 0.000 1.155 41 F CA -0.705 57.350 58.000 0.093 0.000 0.967 41 F CB 1.163 40.237 39.000 0.124 0.000 1.236 41 F HN 0.418 nan 8.300 nan 0.000 0.455 42 N N 5.991 124.293 118.700 -0.663 0.000 2.408 42 N HA 0.149 4.890 4.740 0.002 0.000 0.257 42 N C 0.541 175.667 175.510 -0.641 0.000 1.064 42 N CA -0.055 52.599 53.050 -0.660 0.000 0.952 42 N CB 1.303 39.121 38.487 -1.116 0.000 1.093 42 N HN 0.817 nan 8.380 nan 0.000 0.490 43 L N 3.009 124.130 121.223 -0.171 0.000 2.191 43 L HA -0.078 4.263 4.340 0.002 0.000 0.212 43 L C 1.728 178.563 176.870 -0.058 0.000 1.103 43 L CA 1.306 56.166 54.840 0.033 0.000 0.769 43 L CB -0.114 42.011 42.059 0.109 0.000 0.908 43 L HN 0.576 nan 8.230 nan 0.000 0.438 44 D N -1.784 118.523 120.400 -0.155 0.000 2.259 44 D HA -0.024 4.617 4.640 0.002 0.000 0.216 44 D C 2.125 178.324 176.300 -0.168 0.000 0.961 44 D CA 1.462 55.385 54.000 -0.130 0.000 0.878 44 D CB 0.235 40.962 40.800 -0.121 0.000 1.009 44 D HN 0.403 nan 8.370 nan 0.000 0.490 45 S N -0.660 114.874 115.700 -0.277 0.000 2.492 45 S HA 0.263 4.734 4.470 0.002 0.000 0.218 45 S C 1.844 176.284 174.600 -0.267 0.000 1.016 45 S CA 0.860 58.907 58.200 -0.255 0.000 0.916 45 S CB 0.818 63.840 63.200 -0.295 0.000 0.791 45 S HN 0.281 nan 8.310 nan 0.000 0.513 46 G N 1.402 109.936 108.800 -0.443 0.000 2.179 46 G HA2 -0.179 3.782 3.960 0.002 0.000 0.260 46 G HA3 -0.179 3.782 3.960 0.002 0.000 0.260 46 G C 0.350 174.955 174.900 -0.492 0.000 0.977 46 G CA 0.052 44.854 45.100 -0.497 0.000 0.641 46 G HN 1.418 nan 8.290 nan 0.000 0.533 47 A N 0.268 122.825 122.820 -0.438 0.000 2.546 47 A HA 0.577 4.898 4.320 0.002 0.000 0.243 47 A C 0.889 178.359 177.584 -0.190 0.000 1.063 47 A CA 1.441 53.338 52.037 -0.232 0.000 0.757 47 A CB 0.110 19.028 19.000 -0.137 0.000 0.991 47 A HN 2.099 nan 8.150 nan 0.000 0.503 48 S N 1.580 117.276 115.700 -0.006 0.000 2.599 48 S HA 0.777 5.248 4.470 0.002 0.000 0.287 48 S C -1.003 173.612 174.600 0.024 0.000 1.105 48 S CA -0.754 57.480 58.200 0.058 0.000 0.899 48 S CB 1.568 64.874 63.200 0.177 0.000 1.100 48 S HN 1.542 nan 8.310 nan 0.000 0.482 49 L N 1.997 123.209 121.223 -0.019 0.000 2.470 49 L HA 0.748 5.089 4.340 0.002 0.000 0.268 49 L C -1.649 175.226 176.870 0.007 0.000 0.964 49 L CA -0.232 54.597 54.840 -0.017 0.000 0.839 49 L CB 2.021 44.025 42.059 -0.092 0.000 1.276 49 L HN 0.931 nan 8.230 nan 0.000 0.403 50 N N 4.246 122.993 118.700 0.078 0.000 2.558 50 N HA 0.474 5.215 4.740 0.002 0.000 0.285 50 N C -2.110 173.499 175.510 0.165 0.000 1.112 50 N CA -0.243 52.920 53.050 0.188 0.000 0.857 50 N CB 1.798 40.465 38.487 0.301 0.000 1.376 50 N HN 0.312 nan 8.380 nan 0.000 0.526 51 V N 2.427 122.445 119.914 0.173 0.000 2.325 51 V HA 0.534 4.655 4.120 0.002 0.000 0.280 51 V C 1.175 177.369 176.094 0.167 0.000 1.016 51 V CA -0.204 62.178 62.300 0.138 0.000 0.818 51 V CB 0.892 32.777 31.823 0.103 0.000 1.019 51 V HN 0.862 nan 8.190 nan 0.000 0.434 52 G N 3.863 112.761 108.800 0.164 0.000 2.225 52 G HA2 -0.255 3.706 3.960 0.002 0.000 0.267 52 G HA3 -0.255 3.706 3.960 0.002 0.000 0.267 52 G C 1.051 176.099 174.900 0.246 0.000 1.024 52 G CA 0.629 45.842 45.100 0.189 0.000 0.784 52 G HN 1.171 nan 8.290 nan 0.000 0.507 53 G N -0.445 108.498 108.800 0.238 0.000 2.471 53 G HA2 0.009 3.970 3.960 0.002 0.000 0.219 53 G HA3 0.009 3.970 3.960 0.002 0.000 0.219 53 G C 1.119 176.125 174.900 0.176 0.000 1.125 53 G CA 1.214 46.461 45.100 0.244 0.000 0.775 53 G HN 0.538 nan 8.290 nan 0.000 0.548 54 D N 0.157 120.644 120.400 0.146 0.000 2.355 54 D HA 0.015 4.656 4.640 0.002 0.000 0.218 54 D C 1.002 177.363 176.300 0.102 0.000 1.004 54 D CA 0.180 54.234 54.000 0.090 0.000 0.880 54 D CB 0.269 41.104 40.800 0.059 0.000 0.911 54 D HN 0.381 nan 8.370 nan 0.000 0.528 55 Q N 0.806 120.696 119.800 0.151 0.000 2.361 55 Q HA 0.136 4.477 4.340 0.002 0.000 0.276 55 Q C -0.170 175.858 176.000 0.047 0.000 1.022 55 Q CA -0.039 55.785 55.803 0.033 0.000 0.898 55 Q CB 1.599 30.302 28.738 -0.058 0.000 1.246 55 Q HN -0.082 nan 8.270 nan 0.000 0.410 56 V N 3.396 123.250 119.914 -0.101 0.000 2.607 56 V HA 0.322 4.443 4.120 0.002 0.000 0.289 56 V C -0.374 175.575 176.094 -0.241 0.000 1.053 56 V CA 0.009 62.288 62.300 -0.035 0.000 0.996 56 V CB 0.159 31.962 31.823 -0.034 0.000 0.995 56 V HN 0.505 nan 8.190 nan 0.000 0.476 57 F N 3.310 123.271 119.950 0.018 0.000 2.603 57 F HA 0.568 5.096 4.527 0.001 0.000 0.317 57 F C -2.376 173.436 175.800 0.019 0.000 1.066 57 F CA -2.656 55.356 58.000 0.020 0.000 0.941 57 F CB 2.020 41.033 39.000 0.021 0.000 1.291 57 F HN 0.293 nan 8.300 nan 0.000 0.472 58 P HA 0.077 nan 4.420 nan 0.000 0.264 58 P C -0.251 177.138 177.300 0.148 0.000 1.193 58 P CA 0.355 63.542 63.100 0.144 0.000 0.763 58 P CB 0.810 32.582 31.700 0.119 0.000 0.810 59 A N 4.173 127.052 122.820 0.099 0.000 2.016 59 A HA 0.319 4.640 4.320 0.002 0.000 0.217 59 A C 1.230 178.842 177.584 0.047 0.000 1.162 59 A CA 1.348 53.426 52.037 0.068 0.000 0.662 59 A CB -1.135 17.893 19.000 0.046 0.000 0.812 59 A HN 0.710 nan 8.150 nan 0.000 0.450 60 A N -1.274 121.575 122.820 0.050 0.000 5.813 60 A HA -0.250 4.071 4.320 0.002 0.000 0.291 60 A C 1.430 179.031 177.584 0.029 0.000 1.970 60 A CA 1.335 53.393 52.037 0.036 0.000 0.717 60 A CB -1.836 17.179 19.000 0.026 0.000 1.222 60 A HN 0.974 nan 8.150 nan 0.000 0.377 61 S N 0.393 116.105 115.700 0.020 0.000 2.603 61 S HA 0.051 4.522 4.470 0.002 0.000 0.229 61 S C 1.856 176.472 174.600 0.027 0.000 0.972 61 S CA 1.618 59.830 58.200 0.019 0.000 0.935 61 S CB -0.777 62.428 63.200 0.008 0.000 0.769 61 S HN 1.540 nan 8.310 nan 0.000 0.536 62 T N 0.320 114.891 114.554 0.029 0.000 2.881 62 T HA 0.005 4.356 4.350 0.002 0.000 0.270 62 T C 1.553 176.290 174.700 0.063 0.000 1.068 62 T CA 0.677 62.805 62.100 0.047 0.000 1.131 62 T CB -0.510 68.377 68.868 0.033 0.000 0.871 62 T HN 0.443 nan 8.240 nan 0.000 0.479 63 I N 0.537 121.122 120.570 0.025 0.000 3.001 63 I HA -0.032 4.139 4.170 0.002 0.000 0.268 63 I C 2.201 178.323 176.117 0.008 0.000 1.267 63 I CA 0.842 62.128 61.300 -0.023 0.000 1.472 63 I CB -0.111 37.882 38.000 -0.012 0.000 1.089 63 I HN 0.194 nan 8.210 nan 0.000 0.468 64 K N 0.042 120.474 120.400 0.052 0.000 2.209 64 K HA -0.223 4.098 4.320 0.002 0.000 0.204 64 K C 1.873 178.547 176.600 0.124 0.000 1.048 64 K CA 1.416 57.746 56.287 0.072 0.000 0.940 64 K CB -0.288 32.240 32.500 0.047 0.000 0.729 64 K HN 0.318 nan 8.250 nan 0.000 0.451 65 F N 2.637 122.580 119.950 -0.012 0.000 2.051 65 F HA -0.071 4.457 4.527 0.002 0.000 0.296 65 F C -1.274 174.543 175.800 0.028 0.000 1.122 65 F CA 0.494 58.493 58.000 -0.003 0.000 1.201 65 F CB -1.393 37.585 39.000 -0.035 0.000 0.978 65 F HN -0.085 nan 8.300 nan 0.000 0.472 66 P HA -0.191 nan 4.420 nan 0.000 0.216 66 P C 2.155 179.517 177.300 0.102 0.000 1.150 66 P CA 2.186 65.005 63.100 -0.469 0.000 0.843 66 P CB -0.223 30.972 31.700 -0.842 0.000 0.787 67 I N -1.623 119.042 120.570 0.159 0.000 2.226 67 I HA -0.231 3.940 4.170 0.002 0.000 0.245 67 I C 2.257 178.515 176.117 0.235 0.000 1.100 67 I CA 1.074 62.542 61.300 0.280 0.000 1.374 67 I CB -0.646 37.471 38.000 0.194 0.000 1.057 67 I HN -0.073 nan 8.210 nan 0.000 0.413 68 L N 0.336 121.672 121.223 0.189 0.000 2.083 68 L HA -0.143 4.198 4.340 0.002 0.000 0.209 68 L C 2.364 179.455 176.870 0.369 0.000 1.083 68 L CA 1.630 56.615 54.840 0.241 0.000 0.752 68 L CB -0.291 41.940 42.059 0.287 0.000 0.899 68 L HN -0.022 nan 8.230 nan 0.000 0.433 69 V N -0.157 119.922 119.914 0.274 0.000 2.343 69 V HA -0.261 3.860 4.120 0.002 0.000 0.247 69 V C 2.760 179.122 176.094 0.447 0.000 1.051 69 V CA 1.540 64.003 62.300 0.272 0.000 1.036 69 V CB -1.396 30.351 31.823 -0.128 0.000 0.654 69 V HN 0.580 nan 8.190 nan 0.000 0.451 70 A N -0.406 122.742 122.820 0.547 0.000 1.933 70 A HA -0.221 4.100 4.320 0.002 0.000 0.218 70 A C 2.090 179.822 177.584 0.246 0.000 1.175 70 A CA 1.849 54.148 52.037 0.436 0.000 0.628 70 A CB -0.688 18.484 19.000 0.287 0.000 0.814 70 A HN 0.528 nan 8.150 nan 0.000 0.444 71 F N -0.228 119.763 119.950 0.069 0.000 2.069 71 F HA -0.187 4.341 4.527 0.002 0.000 0.298 71 F C 1.845 177.566 175.800 -0.132 0.000 1.113 71 F CA 1.932 59.870 58.000 -0.103 0.000 1.214 71 F CB -0.428 38.420 39.000 -0.255 0.000 0.978 71 F HN 0.212 nan 8.300 nan 0.000 0.474 72 F N 0.868 120.882 119.950 0.106 0.000 2.293 72 F HA -0.077 4.451 4.527 0.001 0.000 0.300 72 F C 2.449 178.231 175.800 -0.031 0.000 1.086 72 F CA 1.535 59.522 58.000 -0.022 0.000 1.375 72 F CB -0.906 38.166 39.000 0.119 0.000 1.045 72 F HN -0.030 nan 8.300 nan 0.000 0.516 73 K N 0.496 121.020 120.400 0.208 0.000 2.057 73 K HA -0.143 4.178 4.320 0.002 0.000 0.207 73 K C 2.272 178.897 176.600 0.042 0.000 1.049 73 K CA 1.224 57.611 56.287 0.167 0.000 0.931 73 K CB -0.257 32.415 32.500 0.287 0.000 0.714 73 K HN 0.174 nan 8.250 nan 0.000 0.440 74 A N 0.589 123.383 122.820 -0.044 0.000 1.933 74 A HA -0.090 4.231 4.320 0.002 0.000 0.218 74 A C 2.202 179.692 177.584 -0.157 0.000 1.175 74 A CA 1.513 53.483 52.037 -0.112 0.000 0.628 74 A CB -0.554 18.353 19.000 -0.156 0.000 0.814 74 A HN 0.171 nan 8.150 nan 0.000 0.444 75 V N 0.742 120.503 119.914 -0.255 0.000 2.261 75 V HA -0.262 3.858 4.120 0.002 0.000 0.246 75 V C 2.178 178.242 176.094 -0.050 0.000 1.047 75 V CA 2.312 64.497 62.300 -0.192 0.000 1.015 75 V CB -0.890 30.794 31.823 -0.231 0.000 0.642 75 V HN 0.488 nan 8.190 nan 0.000 0.446 76 D N 0.103 120.507 120.400 0.006 0.000 2.158 76 D HA -0.181 4.460 4.640 0.002 0.000 0.197 76 D C 2.028 178.335 176.300 0.011 0.000 0.995 76 D CA 1.340 55.357 54.000 0.028 0.000 0.846 76 D CB -0.212 40.622 40.800 0.056 0.000 0.941 76 D HN 0.583 nan 8.370 nan 0.000 0.456 77 E N -0.663 119.536 120.200 -0.001 0.000 2.476 77 E HA 0.222 4.573 4.350 0.002 0.000 0.191 77 E C 1.111 177.700 176.600 -0.019 0.000 1.064 77 E CA 0.247 56.644 56.400 -0.006 0.000 0.866 77 E CB 0.302 29.998 29.700 -0.006 0.000 0.952 77 E HN 0.262 nan 8.360 nan 0.000 0.492 78 G N 1.963 110.746 108.800 -0.028 0.000 2.153 78 G HA2 -0.369 3.592 3.960 0.002 0.000 0.252 78 G HA3 -0.369 3.592 3.960 0.002 0.000 0.252 78 G C 0.903 175.780 174.900 -0.038 0.000 0.994 78 G CA 0.548 45.631 45.100 -0.029 0.000 0.698 78 G HN 0.288 nan 8.290 nan 0.000 0.521 79 R N -1.187 119.281 120.500 -0.053 0.000 2.246 79 R HA 0.377 4.718 4.340 0.002 0.000 0.199 79 R C 0.508 176.770 176.300 -0.062 0.000 0.984 79 R CA 1.047 57.116 56.100 -0.053 0.000 1.015 79 R CB 0.601 30.869 30.300 -0.054 0.000 0.930 79 R HN 0.367 nan 8.270 nan 0.000 0.475 80 V N 0.340 120.196 119.914 -0.097 0.000 2.971 80 V HA 0.248 4.369 4.120 0.002 0.000 0.309 80 V C -0.195 175.830 176.094 -0.115 0.000 1.130 80 V CA -0.997 61.236 62.300 -0.110 0.000 0.964 80 V CB 2.230 33.928 31.823 -0.209 0.000 1.029 80 V HN 0.215 nan 8.190 nan 0.000 0.427 81 T N 0.247 114.767 114.554 -0.055 0.000 2.940 81 T HA 0.645 4.995 4.350 0.002 0.000 0.288 81 T C 0.844 175.559 174.700 0.025 0.000 1.033 81 T CA -0.701 61.385 62.100 -0.024 0.000 1.033 81 T CB 1.484 70.356 68.868 0.007 0.000 1.079 81 T HN 0.366 nan 8.240 nan 0.000 0.496 82 L N 0.331 121.592 121.223 0.062 0.000 2.201 82 L HA -0.070 4.271 4.340 0.002 0.000 0.212 82 L C 2.337 179.288 176.870 0.136 0.000 1.105 82 L CA 1.134 56.067 54.840 0.154 0.000 0.775 82 L CB -0.449 41.712 42.059 0.171 0.000 0.913 82 L HN 0.667 nan 8.230 nan 0.000 0.440 83 Q N -0.432 119.422 119.800 0.089 0.000 2.384 83 Q HA 0.026 4.367 4.340 0.002 0.000 0.207 83 Q C 0.305 176.341 176.000 0.061 0.000 0.904 83 Q CA -0.044 55.802 55.803 0.071 0.000 0.933 83 Q CB 0.144 28.913 28.738 0.051 0.000 1.077 83 Q HN 0.516 nan 8.270 nan 0.000 0.522 84 E N 1.033 121.270 120.200 0.062 0.000 2.418 84 E HA 0.096 4.447 4.350 0.002 0.000 0.261 84 E C -0.419 176.215 176.600 0.057 0.000 1.070 84 E CA -0.247 56.183 56.400 0.049 0.000 0.931 84 E CB 0.631 30.357 29.700 0.043 0.000 0.954 84 E HN -0.088 nan 8.360 nan 0.000 0.439 85 R N 2.600 123.122 120.500 0.037 0.000 2.221 85 R HA 0.329 4.670 4.340 0.002 0.000 0.327 85 R C -0.373 175.953 176.300 0.043 0.000 1.033 85 R CA -0.516 55.603 56.100 0.030 0.000 0.887 85 R CB 0.539 30.837 30.300 -0.004 0.000 1.057 85 R HN 0.542 nan 8.270 nan 0.000 0.455 86 L N 2.135 123.402 121.223 0.073 0.000 2.322 86 L HA 0.388 4.729 4.340 0.002 0.000 0.279 86 L C 0.396 177.328 176.870 0.103 0.000 1.036 86 L CA -0.555 54.336 54.840 0.084 0.000 0.807 86 L CB 1.806 43.924 42.059 0.098 0.000 1.226 86 L HN 0.446 nan 8.230 nan 0.000 0.433 87 T N 3.206 117.807 114.554 0.078 0.000 2.795 87 T HA 0.278 4.629 4.350 0.002 0.000 0.282 87 T C 0.137 174.897 174.700 0.101 0.000 0.980 87 T CA -0.363 61.783 62.100 0.077 0.000 1.012 87 T CB 1.243 70.133 68.868 0.037 0.000 0.936 87 T HN 0.504 nan 8.240 nan 0.000 0.457 88 M N 5.011 124.700 119.600 0.149 0.000 3.237 88 M HA 0.185 4.666 4.480 0.002 0.000 0.266 88 M C 0.237 176.574 176.300 0.061 0.000 1.456 88 M CA -0.323 55.044 55.300 0.112 0.000 1.593 88 M CB -0.353 32.345 32.600 0.163 0.000 1.129 88 M HN 0.407 nan 8.290 nan 0.000 0.547 89 R N 3.022 123.545 120.500 0.037 0.000 2.641 89 R HA 0.141 4.482 4.340 0.002 0.000 0.269 89 R C -1.781 174.526 176.300 0.012 0.000 1.074 89 R CA -1.388 54.726 56.100 0.022 0.000 1.133 89 R CB -0.197 30.111 30.300 0.015 0.000 1.029 89 R HN 0.367 nan 8.270 nan 0.000 0.488 90 P HA -0.200 nan 4.420 nan 0.000 0.217 90 P C 0.473 177.771 177.300 -0.003 0.000 1.148 90 P CA 1.383 64.485 63.100 0.003 0.000 0.828 90 P CB 0.071 31.774 31.700 0.004 0.000 0.783 91 D N -1.049 119.349 120.400 -0.002 0.000 2.363 91 D HA -0.062 4.579 4.640 0.002 0.000 0.220 91 D C 1.460 177.755 176.300 -0.009 0.000 0.994 91 D CA 0.659 54.656 54.000 -0.005 0.000 0.890 91 D CB -0.612 40.186 40.800 -0.003 0.000 0.906 91 D HN 0.255 nan 8.370 nan 0.000 0.530 92 L N -0.085 121.132 121.223 -0.010 0.000 2.590 92 L HA 0.284 4.625 4.340 0.002 0.000 0.227 92 L C 1.012 177.865 176.870 -0.030 0.000 1.099 92 L CA -0.204 54.627 54.840 -0.016 0.000 0.872 92 L CB 0.312 42.365 42.059 -0.010 0.000 1.088 92 L HN -0.162 nan 8.230 nan 0.000 0.479 93 I N 1.085 121.636 120.570 -0.031 0.000 2.556 93 I HA 0.260 4.431 4.170 0.002 0.000 0.284 93 I C 0.356 176.441 176.117 -0.054 0.000 1.114 93 I CA 0.109 61.379 61.300 -0.051 0.000 1.418 93 I CB 0.816 38.788 38.000 -0.046 0.000 1.394 93 I HN 0.017 nan 8.210 nan 0.000 0.552 94 A N 8.535 131.309 122.820 -0.076 0.000 2.549 94 A HA 0.831 5.152 4.320 0.002 0.000 0.297 94 A C -2.656 174.873 177.584 -0.091 0.000 1.061 94 A CA -1.256 50.742 52.037 -0.065 0.000 0.690 94 A CB 1.695 20.665 19.000 -0.051 0.000 1.287 94 A HN 0.450 nan 8.150 nan 0.000 0.402 95 P HA 0.448 nan 4.420 nan 0.000 0.312 95 P C -0.332 176.936 177.300 -0.053 0.000 1.308 95 P CA 0.265 63.323 63.100 -0.071 0.000 0.743 95 P CB 0.343 32.022 31.700 -0.035 0.000 1.364 96 E N -2.806 117.378 120.200 -0.027 0.000 3.559 96 E HA -0.223 4.128 4.350 0.002 0.000 0.224 96 E C 0.206 176.796 176.600 -0.017 0.000 1.431 96 E CA 1.168 57.564 56.400 -0.006 0.000 2.164 96 E CB -2.103 27.598 29.700 0.002 0.000 2.098 96 E HN 0.740 nan 8.360 nan 0.000 0.506 97 A N 0.788 123.603 122.820 -0.009 0.000 2.565 97 A HA 0.441 4.762 4.320 0.002 0.000 0.237 97 A C 0.814 178.376 177.584 -0.037 0.000 1.053 97 A CA 1.605 53.637 52.037 -0.008 0.000 0.755 97 A CB -0.130 18.866 19.000 -0.007 0.000 0.980 97 A HN 1.506 nan 8.150 nan 0.000 0.506 98 G N 0.228 109.013 108.800 -0.024 0.000 2.317 98 G HA2 0.406 4.367 3.960 0.002 0.000 0.445 98 G HA3 0.406 4.367 3.960 0.002 0.000 0.445 98 G C 0.112 174.996 174.900 -0.028 0.000 1.486 98 G CA 0.529 45.596 45.100 -0.056 0.000 0.991 98 G HN 1.721 nan 8.290 nan 0.000 0.660 99 T N -0.988 113.555 114.554 -0.017 0.000 3.023 99 T HA 0.220 4.571 4.350 0.002 0.000 0.249 99 T C 2.413 177.098 174.700 -0.024 0.000 1.050 99 T CA 0.966 63.115 62.100 0.082 0.000 1.088 99 T CB -0.077 68.838 68.868 0.080 0.000 0.946 99 T HN 0.417 nan 8.240 nan 0.000 0.480 100 L N 1.772 122.900 121.223 -0.158 0.000 2.131 100 L HA -0.129 4.212 4.340 0.002 0.000 0.210 100 L C 3.171 179.928 176.870 -0.189 0.000 1.092 100 L CA 1.793 56.493 54.840 -0.232 0.000 0.759 100 L CB -0.737 41.116 42.059 -0.344 0.000 0.903 100 L HN 0.515 nan 8.230 nan 0.000 0.435 101 Q N -0.431 119.193 119.800 -0.292 0.000 2.297 101 Q HA -0.241 4.099 4.340 0.002 0.000 0.208 101 Q C 1.502 177.309 176.000 -0.322 0.000 0.981 101 Q CA 1.808 57.404 55.803 -0.345 0.000 0.876 101 Q CB -0.517 27.932 28.738 -0.481 0.000 0.921 101 Q HN 0.495 nan 8.270 nan 0.000 0.446 102 Y N 1.070 121.364 120.300 -0.010 0.000 2.511 102 Y HA 0.156 4.707 4.550 0.001 0.000 0.279 102 Y C 1.070 176.984 175.900 0.022 0.000 1.157 102 Y CA -0.033 58.070 58.100 0.005 0.000 1.300 102 Y CB 0.125 38.586 38.460 0.003 0.000 1.052 102 Y HN 0.087 nan 8.280 nan 0.000 0.529 103 Q N 0.809 120.688 119.800 0.131 0.000 2.237 103 Q HA 0.170 4.511 4.340 0.002 0.000 0.219 103 Q C 0.064 176.129 176.000 0.109 0.000 0.999 103 Q CA -0.471 55.416 55.803 0.141 0.000 0.959 103 Q CB 0.816 29.677 28.738 0.206 0.000 1.173 103 Q HN 0.188 nan 8.270 nan 0.000 0.527 104 K N 1.712 122.175 120.400 0.106 0.000 2.350 104 K HA 0.206 4.527 4.320 0.002 0.000 0.279 104 K C -2.239 174.405 176.600 0.074 0.000 1.027 104 K CA -1.456 54.875 56.287 0.073 0.000 0.969 104 K CB -0.198 32.334 32.500 0.053 0.000 0.954 104 K HN 0.271 nan 8.250 nan 0.000 0.474 105 P HA -0.075 nan 4.420 nan 0.000 0.264 105 P C -0.302 177.024 177.300 0.043 0.000 1.183 105 P CA 0.454 63.580 63.100 0.044 0.000 0.763 105 P CB 0.353 32.069 31.700 0.027 0.000 0.807 106 N N -1.525 117.204 118.700 0.050 0.000 2.909 106 N HA -0.137 4.604 4.740 0.002 0.000 0.242 106 N C -0.179 175.345 175.510 0.022 0.000 0.975 106 N CA 1.273 54.344 53.050 0.036 0.000 0.921 106 N CB -1.832 36.666 38.487 0.017 0.000 1.112 106 N HN 0.602 nan 8.380 nan 0.000 0.581 107 S N 0.052 115.777 115.700 0.042 0.000 2.584 107 S HA 0.379 4.850 4.470 0.002 0.000 0.270 107 S C 0.284 174.801 174.600 -0.138 0.000 1.346 107 S CA -0.171 58.001 58.200 -0.047 0.000 1.018 107 S CB 1.722 64.930 63.200 0.013 0.000 0.899 107 S HN 0.220 nan 8.310 nan 0.000 0.542 108 Q N 0.349 119.872 119.800 -0.462 0.000 2.387 108 Q HA 0.611 4.952 4.340 0.002 0.000 0.273 108 Q C -1.785 173.637 176.000 -0.964 0.000 1.089 108 Q CA -0.653 54.884 55.803 -0.443 0.000 0.824 108 Q CB 1.919 30.537 28.738 -0.201 0.000 1.367 108 Q HN 0.783 nan 8.270 nan 0.000 0.443 109 Y N -0.624 119.679 120.300 0.004 0.000 2.504 109 Y HA 0.536 5.088 4.550 0.002 0.000 0.344 109 Y C -0.278 175.628 175.900 0.010 0.000 1.023 109 Y CA -1.153 56.949 58.100 0.004 0.000 1.020 109 Y CB 1.726 40.182 38.460 -0.007 0.000 1.282 109 Y HN 0.746 nan 8.280 nan 0.000 0.454 110 A N 1.225 124.127 122.820 0.136 0.000 2.531 110 A HA 0.441 4.762 4.320 0.002 0.000 0.236 110 A C 1.337 178.990 177.584 0.114 0.000 1.062 110 A CA 0.415 52.515 52.037 0.106 0.000 0.760 110 A CB -0.041 19.013 19.000 0.091 0.000 0.995 110 A HN 1.144 nan 8.150 nan 0.000 0.501 111 A N 1.857 124.750 122.820 0.123 0.000 1.908 111 A HA -0.104 4.217 4.320 0.002 0.000 0.218 111 A C 1.960 179.568 177.584 0.039 0.000 1.181 111 A CA 1.927 54.047 52.037 0.138 0.000 0.627 111 A CB -0.614 18.562 19.000 0.293 0.000 0.818 111 A HN 1.268 nan 8.150 nan 0.000 0.445 112 L N 0.134 121.440 121.223 0.137 0.000 2.046 112 L HA -0.165 4.176 4.340 0.002 0.000 0.208 112 L C 2.281 179.136 176.870 -0.025 0.000 1.077 112 L CA 2.661 57.547 54.840 0.076 0.000 0.747 112 L CB -0.723 41.446 42.059 0.184 0.000 0.896 112 L HN 0.621 nan 8.230 nan 0.000 0.432 113 E N -0.939 119.274 120.200 0.021 0.000 2.058 113 E HA -0.215 4.136 4.350 0.002 0.000 0.194 113 E C 2.045 178.610 176.600 -0.059 0.000 0.997 113 E CA 1.976 58.384 56.400 0.012 0.000 0.801 113 E CB -0.040 29.706 29.700 0.076 0.000 0.746 113 E HN 0.414 nan 8.360 nan 0.000 0.450 114 V N 1.269 121.131 119.914 -0.087 0.000 2.261 114 V HA -0.277 3.844 4.120 0.002 0.000 0.246 114 V C 2.521 178.469 176.094 -0.242 0.000 1.047 114 V CA 1.879 64.085 62.300 -0.158 0.000 1.015 114 V CB -0.957 30.793 31.823 -0.122 0.000 0.642 114 V HN 0.445 nan 8.190 nan 0.000 0.446 115 A N -0.315 122.254 122.820 -0.418 0.000 1.908 115 A HA -0.287 4.034 4.320 0.002 0.000 0.218 115 A C 2.168 179.596 177.584 -0.259 0.000 1.181 115 A CA 2.164 53.864 52.037 -0.561 0.000 0.627 115 A CB -0.542 17.703 19.000 -1.257 0.000 0.818 115 A HN 0.657 nan 8.150 nan 0.000 0.445 116 E N -0.264 119.844 120.200 -0.152 0.000 2.051 116 E HA -0.159 4.192 4.350 0.002 0.000 0.192 116 E C 1.981 178.545 176.600 -0.061 0.000 0.991 116 E CA 1.262 57.632 56.400 -0.050 0.000 0.799 116 E CB -0.321 29.376 29.700 -0.004 0.000 0.748 116 E HN 0.633 nan 8.360 nan 0.000 0.449 117 L N 0.679 121.852 121.223 -0.084 0.000 2.083 117 L HA -0.183 4.158 4.340 0.002 0.000 0.209 117 L C 2.728 179.550 176.870 -0.080 0.000 1.083 117 L CA 0.895 55.688 54.840 -0.079 0.000 0.752 117 L CB -0.371 41.626 42.059 -0.103 0.000 0.899 117 L HN 0.282 nan 8.230 nan 0.000 0.433 118 M N -0.319 119.222 119.600 -0.099 0.000 2.106 118 M HA -0.276 4.205 4.480 0.002 0.000 0.259 118 M C 2.059 178.329 176.300 -0.049 0.000 1.068 118 M CA 1.979 57.231 55.300 -0.080 0.000 1.100 118 M CB 0.051 32.591 32.600 -0.100 0.000 1.351 118 M HN 0.125 nan 8.290 nan 0.000 0.404 119 I N -0.023 120.521 120.570 -0.043 0.000 2.385 119 I HA -0.130 4.041 4.170 0.002 0.000 0.244 119 I C 2.668 178.753 176.117 -0.053 0.000 1.089 119 I CA 1.817 63.099 61.300 -0.031 0.000 1.410 119 I CB -1.658 36.341 38.000 -0.002 0.000 1.117 119 I HN 0.469 nan 8.210 nan 0.000 0.429 120 T N 0.483 115.008 114.554 -0.048 0.000 2.777 120 T HA -0.105 4.246 4.350 0.002 0.000 0.266 120 T C 1.557 176.229 174.700 -0.046 0.000 1.040 120 T CA 1.350 63.419 62.100 -0.051 0.000 1.141 120 T CB -0.602 68.246 68.868 -0.033 0.000 0.868 120 T HN 0.497 nan 8.240 nan 0.000 0.444 121 I N -3.117 117.430 120.570 -0.039 0.000 4.081 121 I HA 0.579 4.750 4.170 0.002 0.000 0.333 121 I C 0.834 176.933 176.117 -0.030 0.000 1.413 121 I CA -0.420 60.863 61.300 -0.029 0.000 1.110 121 I CB 0.379 38.368 38.000 -0.019 0.000 1.082 121 I HN 0.178 nan 8.210 nan 0.000 0.402 122 S N 1.925 117.603 115.700 -0.037 0.000 3.586 122 S HA -0.196 4.275 4.470 0.002 0.000 0.309 122 S C 0.326 174.904 174.600 -0.036 0.000 1.195 122 S CA 0.897 59.078 58.200 -0.031 0.000 0.895 122 S CB -1.729 61.458 63.200 -0.022 0.000 0.983 122 S HN 0.823 nan 8.310 nan 0.000 0.563 123 D N 1.244 121.614 120.400 -0.051 0.000 2.451 123 D HA 0.055 4.696 4.640 0.002 0.000 0.254 123 D C 1.309 177.568 176.300 -0.069 0.000 1.204 123 D CA 0.153 54.111 54.000 -0.069 0.000 0.896 123 D CB 0.257 41.001 40.800 -0.093 0.000 1.136 123 D HN 0.422 nan 8.370 nan 0.000 0.499 124 N N 2.387 121.048 118.700 -0.065 0.000 2.216 124 N HA -0.105 4.636 4.740 0.002 0.000 0.183 124 N C 1.528 176.999 175.510 -0.065 0.000 1.017 124 N CA 0.847 53.865 53.050 -0.054 0.000 0.861 124 N CB -0.043 38.419 38.487 -0.043 0.000 0.986 124 N HN 0.434 nan 8.380 nan 0.000 0.428 125 T N 1.551 116.050 114.554 -0.091 0.000 2.684 125 T HA -0.104 4.247 4.350 0.002 0.000 0.267 125 T C 2.063 176.706 174.700 -0.096 0.000 1.036 125 T CA 1.485 63.527 62.100 -0.097 0.000 1.148 125 T CB -0.346 68.444 68.868 -0.129 0.000 0.863 125 T HN 0.320 nan 8.240 nan 0.000 0.436 126 A N 1.488 124.237 122.820 -0.119 0.000 1.883 126 A HA -0.169 4.152 4.320 0.002 0.000 0.217 126 A C 2.572 180.098 177.584 -0.096 0.000 1.186 126 A CA 2.288 54.249 52.037 -0.126 0.000 0.624 126 A CB -1.398 17.515 19.000 -0.145 0.000 0.822 126 A HN 0.509 nan 8.150 nan 0.000 0.444 127 T N 0.912 115.423 114.554 -0.073 0.000 2.652 127 T HA -0.175 4.176 4.350 0.002 0.000 0.267 127 T C 1.822 176.505 174.700 -0.029 0.000 1.039 127 T CA 1.558 63.632 62.100 -0.044 0.000 1.153 127 T CB -0.505 68.350 68.868 -0.022 0.000 0.863 127 T HN 0.518 nan 8.240 nan 0.000 0.428 128 N N 1.113 119.795 118.700 -0.030 0.000 2.104 128 N HA -0.005 4.736 4.740 0.002 0.000 0.190 128 N C 1.880 177.379 175.510 -0.018 0.000 1.024 128 N CA 1.138 54.176 53.050 -0.020 0.000 0.853 128 N CB -0.431 38.042 38.487 -0.023 0.000 1.008 128 N HN 0.429 nan 8.380 nan 0.000 0.424 129 M N 0.133 119.715 119.600 -0.029 0.000 2.108 129 M HA -0.107 4.374 4.480 0.002 0.000 0.261 129 M C 1.678 177.973 176.300 -0.009 0.000 1.066 129 M CA 1.139 56.428 55.300 -0.017 0.000 1.107 129 M CB -0.147 32.437 32.600 -0.026 0.000 1.356 129 M HN 0.051 nan 8.290 nan 0.000 0.406 130 I N 0.235 120.787 120.570 -0.029 0.000 2.252 130 I HA -0.225 3.946 4.170 0.002 0.000 0.245 130 I C 2.344 178.477 176.117 0.027 0.000 1.102 130 I CA 1.676 62.971 61.300 -0.009 0.000 1.385 130 I CB -1.025 36.930 38.000 -0.075 0.000 1.064 130 I HN 0.324 nan 8.210 nan 0.000 0.414 131 I N 0.934 121.512 120.570 0.014 0.000 2.226 131 I HA -0.329 3.842 4.170 0.002 0.000 0.245 131 I C 2.298 178.416 176.117 0.000 0.000 1.100 131 I CA 1.811 63.119 61.300 0.013 0.000 1.374 131 I CB -0.406 37.601 38.000 0.012 0.000 1.057 131 I HN 0.238 nan 8.210 nan 0.000 0.413 132 D N 0.697 121.097 120.400 0.001 0.000 2.097 132 D HA -0.261 4.380 4.640 0.002 0.000 0.195 132 D C 2.275 178.577 176.300 0.004 0.000 0.989 132 D CA 1.214 55.213 54.000 -0.002 0.000 0.827 132 D CB 0.043 40.843 40.800 0.000 0.000 0.966 132 D HN -0.064 nan 8.370 nan 0.000 0.456 133 R N 0.138 120.650 120.500 0.020 0.000 2.127 133 R HA 0.006 4.347 4.340 0.002 0.000 0.238 133 R C 1.689 178.003 176.300 0.022 0.000 1.134 133 R CA 1.128 57.248 56.100 0.032 0.000 0.975 133 R CB -0.538 29.803 30.300 0.067 0.000 0.865 133 R HN 0.332 nan 8.270 nan 0.000 0.447 134 L N -1.038 120.198 121.223 0.021 0.000 2.612 134 L HA 0.291 4.632 4.340 0.002 0.000 0.230 134 L C 0.936 177.780 176.870 -0.043 0.000 1.140 134 L CA 0.433 55.269 54.840 -0.006 0.000 0.896 134 L CB 0.105 42.169 42.059 0.009 0.000 1.065 134 L HN 0.549 nan 8.230 nan 0.000 0.447 135 G N -0.588 108.190 108.800 -0.037 0.000 2.163 135 G HA2 -0.012 3.949 3.960 0.002 0.000 0.213 135 G HA3 -0.012 3.949 3.960 0.002 0.000 0.213 135 G C 0.523 175.389 174.900 -0.057 0.000 0.991 135 G CA -0.202 44.868 45.100 -0.049 0.000 0.653 135 G HN 0.830 nan 8.290 nan 0.000 0.518 136 G N -1.616 107.152 108.800 -0.052 0.000 2.663 136 G HA2 0.411 4.372 3.960 0.002 0.000 0.686 136 G HA3 0.411 4.372 3.960 0.002 0.000 0.686 136 G C 1.003 175.856 174.900 -0.079 0.000 1.288 136 G CA 0.766 45.834 45.100 -0.053 0.000 0.836 136 G HN 1.844 nan 8.290 nan 0.000 0.584 137 A N 0.099 122.882 122.820 -0.061 0.000 1.908 137 A HA 0.264 4.585 4.320 0.002 0.000 0.218 137 A C 3.010 180.524 177.584 -0.118 0.000 1.181 137 A CA 3.656 55.651 52.037 -0.069 0.000 0.627 137 A CB -1.008 17.977 19.000 -0.024 0.000 0.818 137 A HN 2.546 nan 8.150 nan 0.000 0.445 138 A N -0.263 122.499 122.820 -0.096 0.000 1.908 138 A HA -0.208 4.113 4.320 0.002 0.000 0.218 138 A C 1.981 179.466 177.584 -0.165 0.000 1.181 138 A CA 2.262 54.233 52.037 -0.109 0.000 0.627 138 A CB -0.543 18.411 19.000 -0.077 0.000 0.818 138 A HN 0.617 nan 8.150 nan 0.000 0.445 139 E N 0.134 120.232 120.200 -0.171 0.000 2.077 139 E HA -0.136 4.215 4.350 0.002 0.000 0.193 139 E C 1.861 178.257 176.600 -0.340 0.000 0.989 139 E CA 1.349 57.623 56.400 -0.209 0.000 0.800 139 E CB -0.358 29.244 29.700 -0.165 0.000 0.746 139 E HN 0.598 nan 8.360 nan 0.000 0.452 140 L N 0.500 121.478 121.223 -0.408 0.000 2.056 140 L HA -0.164 4.177 4.340 0.002 0.000 0.207 140 L C 2.188 178.362 176.870 -1.161 0.000 1.078 140 L CA 1.095 55.474 54.840 -0.768 0.000 0.749 140 L CB -0.645 41.039 42.059 -0.624 0.000 0.901 140 L HN 0.208 nan 8.230 nan 0.000 0.433 141 N N 0.167 118.477 118.700 -0.651 0.000 2.104 141 N HA -0.213 4.528 4.740 0.002 0.000 0.190 141 N C 1.879 177.210 175.510 -0.298 0.000 1.024 141 N CA 1.282 54.103 53.050 -0.381 0.000 0.853 141 N CB -0.247 38.164 38.487 -0.126 0.000 1.008 141 N HN 0.449 nan 8.380 nan 0.000 0.424 142 Q N 0.167 119.786 119.800 -0.301 0.000 2.084 142 Q HA -0.174 4.167 4.340 0.002 0.000 0.202 142 Q C 2.014 177.825 176.000 -0.315 0.000 0.978 142 Q CA 1.241 56.903 55.803 -0.236 0.000 0.844 142 Q CB -0.096 28.523 28.738 -0.199 0.000 0.898 142 Q HN 0.290 nan 8.270 nan 0.000 0.426 143 Q N 0.223 119.723 119.800 -0.501 0.000 2.084 143 Q HA -0.161 4.180 4.340 0.002 0.000 0.202 143 Q C 1.545 177.174 176.000 -0.618 0.000 0.978 143 Q CA 1.567 56.954 55.803 -0.694 0.000 0.844 143 Q CB -0.147 28.060 28.738 -0.886 0.000 0.898 143 Q HN 0.281 nan 8.270 nan 0.000 0.426 144 F N 0.670 120.407 119.950 -0.355 0.000 2.095 144 F HA -0.194 4.334 4.527 0.002 0.000 0.298 144 F C 2.324 178.113 175.800 -0.019 0.000 1.104 144 F CA 1.196 59.152 58.000 -0.073 0.000 1.232 144 F CB -1.176 37.826 39.000 0.003 0.000 0.987 144 F HN 0.200 nan 8.300 nan 0.000 0.475 145 Q N 0.246 120.107 119.800 0.102 0.000 2.096 145 Q HA -0.229 4.112 4.340 0.002 0.000 0.204 145 Q C 2.195 178.214 176.000 0.032 0.000 0.982 145 Q CA 1.663 57.499 55.803 0.055 0.000 0.850 145 Q CB -0.648 28.091 28.738 0.001 0.000 0.901 145 Q HN 0.406 nan 8.270 nan 0.000 0.422 146 E N -0.297 119.868 120.200 -0.059 0.000 2.150 146 E HA -0.145 4.206 4.350 0.002 0.000 0.193 146 E C 1.194 177.837 176.600 0.071 0.000 0.985 146 E CA 0.789 57.150 56.400 -0.064 0.000 0.814 146 E CB -0.114 29.471 29.700 -0.192 0.000 0.752 146 E HN 0.346 nan 8.360 nan 0.000 0.466 147 W N -0.044 121.283 121.300 0.044 0.000 3.077 147 W HA 0.330 4.991 4.660 0.001 0.000 0.245 147 W C 1.175 177.702 176.519 0.014 0.000 1.316 147 W CA 1.056 58.421 57.345 0.033 0.000 1.537 147 W CB -0.367 29.123 29.460 0.050 0.000 1.131 147 W HN 0.336 nan 8.180 nan 0.000 0.695 148 G N 0.464 109.393 108.800 0.215 0.000 2.132 148 G HA2 -0.280 3.681 3.960 0.002 0.000 0.234 148 G HA3 -0.280 3.681 3.960 0.002 0.000 0.234 148 G C 0.064 175.021 174.900 0.096 0.000 0.989 148 G CA -0.221 44.949 45.100 0.117 0.000 0.676 148 G HN 0.173 nan 8.290 nan 0.000 0.522 149 L N 0.599 121.908 121.223 0.144 0.000 2.389 149 L HA 0.368 4.709 4.340 0.002 0.000 0.265 149 L C 1.470 178.393 176.870 0.087 0.000 1.167 149 L CA -0.386 54.511 54.840 0.096 0.000 1.045 149 L CB 0.314 42.433 42.059 0.099 0.000 1.351 149 L HN 0.207 nan 8.230 nan 0.000 0.419 150 E N 1.078 121.311 120.200 0.054 0.000 2.208 150 E HA -0.119 4.232 4.350 0.002 0.000 0.193 150 E C 0.720 177.349 176.600 0.049 0.000 0.988 150 E CA 0.944 57.373 56.400 0.050 0.000 0.828 150 E CB 0.213 29.932 29.700 0.031 0.000 0.763 150 E HN 0.685 nan 8.360 nan 0.000 0.478 151 N N -0.390 118.337 118.700 0.044 0.000 2.238 151 N HA 0.039 4.780 4.740 0.002 0.000 0.222 151 N C -1.050 174.492 175.510 0.052 0.000 1.133 151 N CA 0.005 53.083 53.050 0.046 0.000 0.854 151 N CB 1.198 39.710 38.487 0.042 0.000 1.041 151 N HN -0.164 nan 8.380 nan 0.000 0.510 152 T N 1.159 115.748 114.554 0.057 0.000 2.781 152 T HA 0.430 4.781 4.350 0.002 0.000 0.305 152 T C -0.603 174.194 174.700 0.162 0.000 1.001 152 T CA -0.292 61.824 62.100 0.026 0.000 0.950 152 T CB 1.117 69.911 68.868 -0.123 0.000 0.955 152 T HN -0.258 nan 8.240 nan 0.000 0.471 153 V N 4.977 124.980 119.914 0.148 0.000 2.733 153 V HA 0.448 4.569 4.120 0.002 0.000 0.306 153 V C -0.395 175.793 176.094 0.157 0.000 1.084 153 V CA -0.951 61.458 62.300 0.181 0.000 0.905 153 V CB 2.119 34.004 31.823 0.103 0.000 1.010 153 V HN 0.795 nan 8.190 nan 0.000 0.424 154 I N 4.286 124.964 120.570 0.180 0.000 2.301 154 I HA 0.356 4.527 4.170 0.002 0.000 0.292 154 I C 0.819 176.977 176.117 0.067 0.000 1.046 154 I CA -0.092 61.282 61.300 0.122 0.000 1.282 154 I CB 0.811 38.890 38.000 0.132 0.000 1.409 154 I HN 0.598 nan 8.210 nan 0.000 0.484 155 N N 4.525 123.257 118.700 0.053 0.000 2.322 155 N HA 0.158 4.899 4.740 0.002 0.000 0.181 155 N C -0.082 175.443 175.510 0.025 0.000 1.088 155 N CA 0.390 53.460 53.050 0.033 0.000 0.885 155 N CB 0.392 38.898 38.487 0.032 0.000 1.013 155 N HN 0.573 nan 8.380 nan 0.000 0.472 156 N N 0.030 118.747 118.700 0.029 0.000 2.591 156 N HA 0.319 5.060 4.740 0.002 0.000 0.263 156 N C -2.853 172.670 175.510 0.022 0.000 1.308 156 N CA -0.865 52.198 53.050 0.021 0.000 0.837 156 N CB 2.705 41.204 38.487 0.020 0.000 1.548 156 N HN -0.154 nan 8.380 nan 0.000 0.493 157 P HA 0.112 nan 4.420 nan 0.000 0.271 157 P C -0.386 176.921 177.300 0.011 0.000 1.233 157 P CA -0.026 63.080 63.100 0.010 0.000 0.789 157 P CB 0.785 32.486 31.700 0.002 0.000 0.951 158 E N 1.781 121.985 120.200 0.007 0.000 2.373 158 E HA 0.106 4.457 4.350 0.002 0.000 0.263 158 E C -1.467 175.131 176.600 -0.005 0.000 1.073 158 E CA -1.729 54.673 56.400 0.004 0.000 0.894 158 E CB 0.024 29.724 29.700 -0.001 0.000 1.008 158 E HN 0.346 nan 8.360 nan 0.000 0.420 159 P HA -0.078 nan 4.420 nan 0.000 0.237 159 P C -0.134 177.177 177.300 0.019 0.000 1.178 159 P CA 0.426 63.530 63.100 0.006 0.000 0.766 159 P CB 0.188 31.891 31.700 0.006 0.000 0.876 160 D N -0.900 119.513 120.400 0.021 0.000 2.740 160 D HA -0.174 4.467 4.640 0.002 0.000 0.231 160 D C 0.922 177.244 176.300 0.036 0.000 1.194 160 D CA 0.300 54.317 54.000 0.028 0.000 0.673 160 D CB -0.854 39.965 40.800 0.033 0.000 0.995 160 D HN -0.070 nan 8.370 nan 0.000 0.411 161 M N 0.174 119.797 119.600 0.038 0.000 2.394 161 M HA -0.058 4.423 4.480 0.002 0.000 0.264 161 M C 1.887 178.223 176.300 0.060 0.000 1.073 161 M CA 1.144 56.476 55.300 0.053 0.000 1.111 161 M CB -0.403 32.230 32.600 0.055 0.000 1.401 161 M HN 0.250 nan 8.290 nan 0.000 0.448 162 K N -0.064 120.364 120.400 0.047 0.000 2.365 162 K HA 0.084 4.405 4.320 0.002 0.000 0.199 162 K C 0.927 177.557 176.600 0.050 0.000 1.045 162 K CA 0.670 56.984 56.287 0.046 0.000 0.962 162 K CB -0.125 32.395 32.500 0.033 0.000 0.759 162 K HN 0.531 nan 8.250 nan 0.000 0.469 163 G N 2.145 110.976 108.800 0.051 0.000 2.212 163 G HA2 -0.267 3.694 3.960 0.002 0.000 0.255 163 G HA3 -0.267 3.694 3.960 0.002 0.000 0.255 163 G C 0.724 175.655 174.900 0.051 0.000 1.062 163 G CA 0.667 45.801 45.100 0.056 0.000 0.815 163 G HN 0.412 nan 8.290 nan 0.000 0.497 164 T N -2.628 111.952 114.554 0.043 0.000 3.023 164 T HA 0.076 4.427 4.350 0.002 0.000 0.266 164 T C 1.015 175.742 174.700 0.045 0.000 1.093 164 T CA 0.893 63.016 62.100 0.039 0.000 1.129 164 T CB 0.130 69.017 68.868 0.031 0.000 0.899 164 T HN 0.328 nan 8.240 nan 0.000 0.491 165 N N 3.094 121.825 118.700 0.051 0.000 2.530 165 N HA 0.346 5.087 4.740 0.002 0.000 0.273 165 N C 0.097 175.646 175.510 0.064 0.000 1.173 165 N CA 0.154 53.240 53.050 0.060 0.000 0.967 165 N CB 1.360 39.885 38.487 0.063 0.000 1.109 165 N HN 0.676 nan 8.380 nan 0.000 0.453 166 T N -2.508 112.086 114.554 0.067 0.000 2.916 166 T HA 0.781 5.132 4.350 0.002 0.000 0.292 166 T C 0.077 174.814 174.700 0.062 0.000 1.064 166 T CA -0.676 61.468 62.100 0.072 0.000 1.011 166 T CB 2.342 71.248 68.868 0.064 0.000 1.152 166 T HN 0.390 nan 8.240 nan 0.000 0.510 167 T N -0.411 114.195 114.554 0.085 0.000 2.653 167 T HA 0.706 5.057 4.350 0.002 0.000 0.306 167 T C -1.715 173.062 174.700 0.129 0.000 1.426 167 T CA -0.062 62.075 62.100 0.063 0.000 1.008 167 T CB 1.005 69.879 68.868 0.011 0.000 1.692 167 T HN 1.549 nan 8.240 nan 0.000 0.483 168 S N 0.145 115.904 115.700 0.098 0.000 2.579 168 S HA 0.640 5.111 4.470 0.002 0.000 0.272 168 S C -2.581 172.055 174.600 0.059 0.000 1.141 168 S CA -1.107 57.188 58.200 0.158 0.000 0.843 168 S CB 1.640 64.915 63.200 0.126 0.000 1.122 168 S HN 0.441 nan 8.310 nan 0.000 0.468 169 P HA -0.100 nan 4.420 nan 0.000 0.215 169 P C 1.588 178.880 177.300 -0.013 0.000 1.153 169 P CA 1.176 64.275 63.100 -0.003 0.000 0.853 169 P CB 0.039 31.748 31.700 0.017 0.000 0.788 170 R N 0.099 120.555 120.500 -0.073 0.000 2.081 170 R HA -0.136 4.205 4.340 0.002 0.000 0.235 170 R C 1.716 177.888 176.300 -0.213 0.000 1.131 170 R CA 1.888 57.791 56.100 -0.328 0.000 0.960 170 R CB -1.309 28.775 30.300 -0.360 0.000 0.856 170 R HN 0.026 nan 8.270 nan 0.000 0.436 171 D N 0.259 120.602 120.400 -0.096 0.000 2.104 171 D HA -0.162 4.479 4.640 0.002 0.000 0.194 171 D C 1.905 178.181 176.300 -0.040 0.000 0.994 171 D CA 1.657 55.619 54.000 -0.062 0.000 0.830 171 D CB -0.213 40.565 40.800 -0.036 0.000 0.959 171 D HN 0.258 nan 8.370 nan 0.000 0.452 172 L N 0.392 121.615 121.223 -0.001 0.000 2.017 172 L HA -0.134 4.207 4.340 0.002 0.000 0.208 172 L C 2.506 179.460 176.870 0.141 0.000 1.073 172 L CA 1.259 56.160 54.840 0.102 0.000 0.745 172 L CB -0.451 41.671 42.059 0.104 0.000 0.894 172 L HN -0.016 nan 8.230 nan 0.000 0.432 173 A N -0.566 122.291 122.820 0.062 0.000 1.930 173 A HA -0.173 4.148 4.320 0.002 0.000 0.217 173 A C 2.362 179.991 177.584 0.074 0.000 1.175 173 A CA 2.220 54.317 52.037 0.100 0.000 0.627 173 A CB -0.853 18.291 19.000 0.239 0.000 0.815 173 A HN 0.388 nan 8.150 nan 0.000 0.443 174 T N 0.056 114.595 114.554 -0.024 0.000 2.821 174 T HA -0.099 4.252 4.350 0.002 0.000 0.267 174 T C 1.817 176.494 174.700 -0.039 0.000 1.046 174 T CA 1.387 63.449 62.100 -0.063 0.000 1.139 174 T CB -0.318 68.471 68.868 -0.131 0.000 0.871 174 T HN 0.295 nan 8.240 nan 0.000 0.454 175 L N 0.950 122.155 121.223 -0.031 0.000 2.046 175 L HA 0.045 4.386 4.340 0.002 0.000 0.208 175 L C 2.321 179.207 176.870 0.026 0.000 1.077 175 L CA 1.795 56.573 54.840 -0.103 0.000 0.747 175 L CB -0.700 41.219 42.059 -0.235 0.000 0.896 175 L HN 0.176 nan 8.230 nan 0.000 0.432 176 M N -1.250 118.475 119.600 0.208 0.000 2.229 176 M HA -0.128 4.353 4.480 0.002 0.000 0.264 176 M C 1.945 178.284 176.300 0.065 0.000 1.063 176 M CA 1.616 57.024 55.300 0.180 0.000 1.114 176 M CB -0.616 32.015 32.600 0.050 0.000 1.387 176 M HN 0.344 nan 8.290 nan 0.000 0.420 177 L N 0.177 121.434 121.223 0.056 0.000 2.042 177 L HA -0.188 4.153 4.340 0.002 0.000 0.210 177 L C 1.984 178.858 176.870 0.007 0.000 1.076 177 L CA 2.015 56.884 54.840 0.048 0.000 0.749 177 L CB -0.831 41.249 42.059 0.035 0.000 0.893 177 L HN 0.297 nan 8.230 nan 0.000 0.432 178 K N -0.610 119.769 120.400 -0.034 0.000 2.032 178 K HA -0.155 4.166 4.320 0.002 0.000 0.209 178 K C 2.030 178.595 176.600 -0.058 0.000 1.048 178 K CA 1.630 57.879 56.287 -0.064 0.000 0.927 178 K CB -0.273 32.149 32.500 -0.130 0.000 0.712 178 K HN 0.264 nan 8.250 nan 0.000 0.441 179 I N 0.822 121.357 120.570 -0.058 0.000 2.179 179 I HA -0.165 4.006 4.170 0.002 0.000 0.242 179 I C 2.505 178.611 176.117 -0.019 0.000 1.088 179 I CA 1.639 62.915 61.300 -0.040 0.000 1.357 179 I CB -1.787 36.212 38.000 -0.002 0.000 1.051 179 I HN 0.289 nan 8.210 nan 0.000 0.409 180 G N 0.568 109.366 108.800 -0.003 0.000 2.469 180 G HA2 -0.246 3.715 3.960 0.002 0.000 0.219 180 G HA3 -0.246 3.715 3.960 0.002 0.000 0.219 180 G C 1.415 176.318 174.900 0.005 0.000 1.150 180 G CA 0.312 45.413 45.100 0.003 0.000 0.763 180 G HN 0.385 nan 8.290 nan 0.000 0.561 181 Q N 0.074 119.879 119.800 0.008 0.000 2.515 181 Q HA 0.091 4.432 4.340 0.002 0.000 0.212 181 Q C 1.885 177.884 176.000 -0.001 0.000 0.970 181 Q CA 0.822 56.630 55.803 0.009 0.000 0.941 181 Q CB 0.029 28.774 28.738 0.011 0.000 0.998 181 Q HN 0.649 nan 8.270 nan 0.000 0.518 182 G N 0.981 109.774 108.800 -0.011 0.000 2.141 182 G HA2 -0.241 3.720 3.960 0.002 0.000 0.231 182 G HA3 -0.241 3.720 3.960 0.002 0.000 0.231 182 G C -0.144 174.749 174.900 -0.013 0.000 0.984 182 G CA 0.127 45.220 45.100 -0.012 0.000 0.660 182 G HN 0.391 nan 8.290 nan 0.000 0.525 183 E N -0.876 119.310 120.200 -0.022 0.000 2.280 183 E HA 0.737 5.088 4.350 0.002 0.000 0.264 183 E C 1.627 178.200 176.600 -0.045 0.000 1.064 183 E CA -0.347 56.038 56.400 -0.025 0.000 0.900 183 E CB 1.069 30.750 29.700 -0.031 0.000 1.123 183 E HN 0.324 nan 8.360 nan 0.000 0.418 184 I N -1.862 118.696 120.570 -0.020 0.000 4.519 184 I HA -0.414 3.757 4.170 0.002 0.000 0.056 184 I C 0.098 176.238 176.117 0.039 0.000 0.610 184 I CA 1.236 62.536 61.300 -0.000 0.000 0.951 184 I CB -1.031 36.863 38.000 -0.177 0.000 0.858 184 I HN 0.414 nan 8.210 nan 0.000 0.164 185 L N 1.580 122.807 121.223 0.006 0.000 2.331 185 L HA 0.476 4.817 4.340 0.002 0.000 0.275 185 L C 0.789 177.664 176.870 0.008 0.000 1.022 185 L CA -0.436 54.420 54.840 0.026 0.000 0.812 185 L CB 1.755 43.820 42.059 0.010 0.000 1.257 185 L HN 0.369 nan 8.230 nan 0.000 0.435 186 S N 1.100 116.808 115.700 0.014 0.000 2.580 186 S HA 0.149 4.620 4.470 0.002 0.000 0.266 186 S C -1.937 172.650 174.600 -0.023 0.000 1.354 186 S CA -0.860 57.341 58.200 0.002 0.000 1.008 186 S CB 0.531 63.737 63.200 0.010 0.000 0.898 186 S HN 0.437 nan 8.310 nan 0.000 0.555 187 P HA -0.121 nan 4.420 nan 0.000 0.215 187 P C 1.715 178.985 177.300 -0.049 0.000 1.153 187 P CA 1.251 64.332 63.100 -0.031 0.000 0.853 187 P CB -0.042 31.646 31.700 -0.019 0.000 0.788 188 R N -0.122 120.355 120.500 -0.038 0.000 2.083 188 R HA -0.100 4.241 4.340 0.002 0.000 0.237 188 R C 2.159 178.394 176.300 -0.108 0.000 1.137 188 R CA 2.376 58.449 56.100 -0.045 0.000 0.951 188 R CB -1.278 29.016 30.300 -0.010 0.000 0.851 188 R HN 0.010 nan 8.270 nan 0.000 0.434 189 S N -0.043 115.582 115.700 -0.126 0.000 2.387 189 S HA -0.054 4.417 4.470 0.002 0.000 0.226 189 S C 1.804 176.150 174.600 -0.422 0.000 1.026 189 S CA 1.100 59.113 58.200 -0.312 0.000 0.972 189 S CB -0.310 62.834 63.200 -0.094 0.000 0.814 189 S HN 0.406 nan 8.310 nan 0.000 0.477 190 R N 1.317 121.693 120.500 -0.206 0.000 2.083 190 R HA -0.150 4.191 4.340 0.002 0.000 0.237 190 R C 1.458 177.657 176.300 -0.168 0.000 1.137 190 R CA 1.886 57.890 56.100 -0.161 0.000 0.951 190 R CB -0.320 29.930 30.300 -0.084 0.000 0.851 190 R HN 0.234 nan 8.270 nan 0.000 0.434 191 D N -0.241 120.073 120.400 -0.144 0.000 2.104 191 D HA -0.186 4.455 4.640 0.002 0.000 0.194 191 D C 1.978 178.198 176.300 -0.134 0.000 0.994 191 D CA 1.257 55.193 54.000 -0.107 0.000 0.830 191 D CB -0.168 40.588 40.800 -0.073 0.000 0.959 191 D HN 0.134 nan 8.370 nan 0.000 0.452 192 R N 0.516 120.883 120.500 -0.221 0.000 2.090 192 R HA 0.033 4.374 4.340 0.002 0.000 0.228 192 R C 2.283 178.451 176.300 -0.220 0.000 1.110 192 R CA 0.572 56.552 56.100 -0.200 0.000 0.973 192 R CB -0.762 29.417 30.300 -0.203 0.000 0.869 192 R HN 0.210 nan 8.270 nan 0.000 0.440 193 L N -0.040 120.926 121.223 -0.428 0.000 2.012 193 L HA -0.119 4.222 4.340 0.002 0.000 0.210 193 L C 1.853 178.695 176.870 -0.046 0.000 1.073 193 L CA 1.624 56.362 54.840 -0.171 0.000 0.748 193 L CB -0.227 41.745 42.059 -0.146 0.000 0.891 193 L HN 0.267 nan 8.230 nan 0.000 0.431 194 L N -0.452 120.723 121.223 -0.080 0.000 2.109 194 L HA -0.182 4.159 4.340 0.002 0.000 0.207 194 L C 2.224 179.068 176.870 -0.044 0.000 1.086 194 L CA 1.336 56.141 54.840 -0.059 0.000 0.760 194 L CB -0.731 41.291 42.059 -0.062 0.000 0.910 194 L HN 0.409 nan 8.230 nan 0.000 0.437 195 D N 0.860 121.236 120.400 -0.040 0.000 2.092 195 D HA -0.215 4.426 4.640 0.002 0.000 0.193 195 D C 2.152 178.448 176.300 -0.007 0.000 0.994 195 D CA 1.516 55.504 54.000 -0.019 0.000 0.828 195 D CB -0.018 40.774 40.800 -0.013 0.000 0.963 195 D HN 0.225 nan 8.370 nan 0.000 0.450 196 I N -0.118 120.459 120.570 0.012 0.000 2.208 196 I HA -0.267 3.904 4.170 0.002 0.000 0.245 196 I C 2.361 178.470 176.117 -0.014 0.000 1.097 196 I CA 1.029 62.344 61.300 0.026 0.000 1.363 196 I CB -0.262 37.792 38.000 0.089 0.000 1.051 196 I HN 0.164 nan 8.210 nan 0.000 0.413 197 M N -0.433 119.149 119.600 -0.031 0.000 2.619 197 M HA -0.042 4.439 4.480 0.002 0.000 0.251 197 M C 1.716 177.957 176.300 -0.099 0.000 1.106 197 M CA 0.978 56.221 55.300 -0.096 0.000 1.086 197 M CB -0.098 32.430 32.600 -0.119 0.000 1.465 197 M HN 0.124 nan 8.290 nan 0.000 0.506 198 R N -0.302 120.172 120.500 -0.044 0.000 2.317 198 R HA 0.129 4.470 4.340 0.002 0.000 0.208 198 R C 0.873 177.169 176.300 -0.006 0.000 0.914 198 R CA 0.233 56.328 56.100 -0.008 0.000 1.060 198 R CB 0.318 30.615 30.300 -0.004 0.000 1.015 198 R HN 0.283 nan 8.270 nan 0.000 0.498 199 R N 0.904 121.388 120.500 -0.028 0.000 2.652 199 R HA 0.070 4.411 4.340 0.002 0.000 0.372 199 R C 0.075 176.353 176.300 -0.038 0.000 1.104 199 R CA -0.054 56.035 56.100 -0.019 0.000 1.072 199 R CB 1.037 31.332 30.300 -0.009 0.000 1.367 199 R HN 0.100 nan 8.270 nan 0.000 0.577 200 T N -2.192 112.314 114.554 -0.080 0.000 2.860 200 T HA 0.085 4.436 4.350 0.002 0.000 0.299 200 T C 1.440 176.116 174.700 -0.040 0.000 1.045 200 T CA -0.536 61.503 62.100 -0.101 0.000 1.071 200 T CB 1.570 70.296 68.868 -0.238 0.000 0.985 200 T HN 0.006 nan 8.240 nan 0.000 0.537 201 V N -1.344 118.552 119.914 -0.030 0.000 3.650 201 V HA 0.295 4.416 4.120 0.002 0.000 0.271 201 V C 0.876 176.977 176.094 0.012 0.000 1.281 201 V CA 0.410 62.708 62.300 -0.004 0.000 1.120 201 V CB -1.049 30.771 31.823 -0.006 0.000 0.856 201 V HN 1.085 nan 8.190 nan 0.000 0.443 202 T N -0.571 113.995 114.554 0.020 0.000 2.963 202 T HA 0.501 4.852 4.350 0.002 0.000 0.343 202 T C -0.069 174.708 174.700 0.128 0.000 1.146 202 T CA -0.457 61.671 62.100 0.047 0.000 1.016 202 T CB 0.490 69.374 68.868 0.027 0.000 1.046 202 T HN 0.308 nan 8.240 nan 0.000 0.496 203 N N 1.677 120.431 118.700 0.090 0.000 2.291 203 N HA 0.068 4.809 4.740 0.002 0.000 0.244 203 N C 1.227 176.736 175.510 -0.001 0.000 1.216 203 N CA -0.005 53.092 53.050 0.078 0.000 0.879 203 N CB 1.171 39.697 38.487 0.065 0.000 1.167 203 N HN 0.827 nan 8.380 nan 0.000 0.515 204 T N -2.402 112.156 114.554 0.006 0.000 3.129 204 T HA 0.275 4.626 4.350 0.002 0.000 0.251 204 T C 1.408 176.092 174.700 -0.026 0.000 1.117 204 T CA 0.183 62.275 62.100 -0.014 0.000 1.034 204 T CB 0.379 69.243 68.868 -0.008 0.000 0.968 204 T HN 0.008 nan 8.240 nan 0.000 0.526 205 L N -0.551 120.651 121.223 -0.036 0.000 2.613 205 L HA 0.464 4.805 4.340 0.002 0.000 0.200 205 L C 2.236 179.064 176.870 -0.069 0.000 1.467 205 L CA -0.565 54.252 54.840 -0.039 0.000 2.933 205 L CB -0.513 41.535 42.059 -0.019 0.000 2.750 205 L HN -0.009 nan 8.230 nan 0.000 0.990 206 L N 0.473 121.635 121.223 -0.102 0.000 2.043 206 L HA -0.158 4.183 4.340 0.002 0.000 0.212 206 L C -0.526 176.262 176.870 -0.136 0.000 1.075 206 L CA 1.551 56.337 54.840 -0.090 0.000 0.752 206 L CB -1.609 40.383 42.059 -0.111 0.000 0.891 206 L HN 0.330 nan 8.230 nan 0.000 0.432 207 P HA -0.145 nan 4.420 nan 0.000 0.220 207 P C 1.258 178.476 177.300 -0.135 0.000 1.148 207 P CA 1.483 64.458 63.100 -0.209 0.000 0.803 207 P CB -0.023 31.534 31.700 -0.238 0.000 0.782 208 A N -0.336 122.421 122.820 -0.105 0.000 2.172 208 A HA 0.076 4.397 4.320 0.002 0.000 0.216 208 A C 2.161 179.692 177.584 -0.088 0.000 1.154 208 A CA 1.499 53.486 52.037 -0.083 0.000 0.701 208 A CB -1.435 17.530 19.000 -0.058 0.000 0.789 208 A HN 0.304 nan 8.150 nan 0.000 0.465 209 G N -0.886 107.862 108.800 -0.086 0.000 3.088 209 G HA2 0.393 4.354 3.960 0.002 0.000 0.217 209 G HA3 0.393 4.354 3.960 0.002 0.000 0.217 209 G C 0.418 175.205 174.900 -0.188 0.000 1.159 209 G CA -0.291 44.757 45.100 -0.087 0.000 0.760 209 G HN 0.376 nan 8.290 nan 0.000 0.550 210 L N 1.012 122.068 121.223 -0.279 0.000 2.375 210 L HA 0.567 4.908 4.340 0.002 0.000 0.271 210 L C 1.163 177.620 176.870 -0.687 0.000 1.107 210 L CA -0.960 53.503 54.840 -0.628 0.000 0.806 210 L CB 1.059 42.894 42.059 -0.373 0.000 1.146 210 L HN 0.064 nan 8.230 nan 0.000 0.447 211 G N 0.754 108.830 108.800 -1.208 0.000 2.606 211 G HA2 0.128 4.089 3.960 0.002 0.000 0.252 211 G HA3 0.128 4.089 3.960 0.002 0.000 0.252 211 G C -0.381 174.389 174.900 -0.217 0.000 1.206 211 G CA -0.546 44.260 45.100 -0.491 0.000 0.861 211 G HN 0.655 nan 8.290 nan 0.000 0.561 212 K N -0.045 120.304 120.400 -0.084 0.000 2.484 212 K HA 0.297 4.618 4.320 0.002 0.000 0.280 212 K C 1.386 177.990 176.600 0.007 0.000 1.013 212 K CA 1.205 57.470 56.287 -0.036 0.000 1.029 212 K CB -0.025 32.466 32.500 -0.015 0.000 0.902 212 K HN 1.092 nan 8.250 nan 0.000 0.481 213 G N 1.960 110.763 108.800 0.005 0.000 2.234 213 G HA2 -0.286 3.675 3.960 0.002 0.000 0.235 213 G HA3 -0.286 3.675 3.960 0.002 0.000 0.235 213 G C 0.122 175.049 174.900 0.044 0.000 0.997 213 G CA 0.034 45.151 45.100 0.028 0.000 0.623 213 G HN 0.939 nan 8.290 nan 0.000 0.514 214 A N 0.737 123.589 122.820 0.054 0.000 2.462 214 A HA 0.669 4.990 4.320 0.002 0.000 0.243 214 A C 0.840 178.432 177.584 0.014 0.000 1.076 214 A CA 1.494 53.577 52.037 0.076 0.000 0.773 214 A CB 0.238 19.308 19.000 0.117 0.000 1.010 214 A HN 1.863 nan 8.150 nan 0.000 0.493 215 T N -0.355 114.206 114.554 0.012 0.000 2.912 215 T HA 0.687 5.037 4.350 0.002 0.000 0.288 215 T C -0.435 174.243 174.700 -0.037 0.000 1.030 215 T CA -0.598 61.494 62.100 -0.013 0.000 1.020 215 T CB 1.237 70.099 68.868 -0.009 0.000 1.056 215 T HN 0.891 nan 8.240 nan 0.000 0.480 216 I N 1.409 121.959 120.570 -0.033 0.000 2.548 216 I HA 0.615 4.786 4.170 0.002 0.000 0.287 216 I C -0.820 175.325 176.117 0.047 0.000 1.103 216 I CA -1.141 60.133 61.300 -0.044 0.000 1.049 216 I CB 1.465 39.395 38.000 -0.117 0.000 1.232 216 I HN 1.035 nan 8.210 nan 0.000 0.429 217 A N 7.832 130.648 122.820 -0.006 0.000 2.269 217 A HA 0.666 4.987 4.320 0.002 0.000 0.302 217 A C -0.589 176.974 177.584 -0.036 0.000 1.266 217 A CA -0.024 51.997 52.037 -0.026 0.000 0.894 217 A CB -0.055 18.892 19.000 -0.089 0.000 1.147 217 A HN 0.882 nan 8.150 nan 0.000 0.537 218 H N 0.467 119.425 119.070 -0.187 0.000 2.948 218 H HA 0.788 5.345 4.556 0.001 0.000 0.315 218 H C -1.776 173.452 175.328 -0.167 0.000 1.360 218 H CA -1.129 54.788 56.048 -0.218 0.000 1.125 218 H CB 1.366 31.035 29.762 -0.154 0.000 1.844 218 H HN 0.406 nan 8.280 nan 0.000 0.529 219 K N 1.353 121.618 120.400 -0.226 0.000 2.535 219 K HA 0.295 4.616 4.320 0.002 0.000 0.250 219 K C -0.867 175.715 176.600 -0.031 0.000 0.948 219 K CA -0.109 56.062 56.287 -0.192 0.000 0.796 219 K CB 1.622 34.073 32.500 -0.082 0.000 1.216 219 K HN 0.958 nan 8.250 nan 0.000 0.432 220 T N -0.014 114.528 114.554 -0.020 0.000 2.874 220 T HA 0.810 5.161 4.350 0.002 0.000 0.281 220 T C 0.327 175.030 174.700 0.006 0.000 0.994 220 T CA -0.491 61.628 62.100 0.032 0.000 1.015 220 T CB 1.443 70.342 68.868 0.051 0.000 1.028 220 T HN 0.601 nan 8.240 nan 0.000 0.523 221 G N 0.160 108.963 108.800 0.004 0.000 2.719 221 G HA2 0.531 4.492 3.960 0.002 0.000 0.298 221 G HA3 0.531 4.492 3.960 0.002 0.000 0.298 221 G C -2.083 172.813 174.900 -0.007 0.000 1.411 221 G CA -0.632 44.469 45.100 0.001 0.000 0.991 221 G HN 0.799 nan 8.290 nan 0.000 0.509 222 D N 0.945 121.339 120.400 -0.009 0.000 2.764 222 D HA 0.429 5.070 4.640 0.002 0.000 0.227 222 D C 0.096 176.383 176.300 -0.023 0.000 1.347 222 D CA -0.386 53.598 54.000 -0.026 0.000 0.953 222 D CB 1.465 42.242 40.800 -0.039 0.000 1.476 222 D HN 0.579 nan 8.370 nan 0.000 0.585 223 I N -0.702 119.857 120.570 -0.019 0.000 3.595 223 I HA 0.794 4.965 4.170 0.002 0.000 0.289 223 I C 1.442 177.530 176.117 -0.048 0.000 1.145 223 I CA -1.064 60.238 61.300 0.003 0.000 1.071 223 I CB 0.825 38.852 38.000 0.046 0.000 1.364 223 I HN 0.293 nan 8.210 nan 0.000 0.486 224 G N 1.084 109.919 108.800 0.059 0.000 2.480 224 G HA2 -0.173 3.788 3.960 0.002 0.000 0.216 224 G HA3 -0.173 3.788 3.960 0.002 0.000 0.216 224 G C 1.409 176.317 174.900 0.013 0.000 1.200 224 G CA 1.487 46.611 45.100 0.039 0.000 0.782 224 G HN 0.788 nan 8.290 nan 0.000 0.554 225 I N -1.375 119.257 120.570 0.103 0.000 2.676 225 I HA 0.230 4.401 4.170 0.002 0.000 0.259 225 I C -0.223 175.936 176.117 0.070 0.000 1.194 225 I CA 0.163 61.520 61.300 0.096 0.000 1.473 225 I CB -0.202 37.860 38.000 0.104 0.000 1.096 225 I HN -0.064 nan 8.210 nan 0.000 0.443 226 V N 0.821 120.761 119.914 0.044 0.000 2.932 226 V HA 0.542 4.663 4.120 0.002 0.000 0.307 226 V C -0.713 175.384 176.094 0.005 0.000 1.147 226 V CA -0.810 61.522 62.300 0.054 0.000 0.951 226 V CB 2.250 34.136 31.823 0.105 0.000 1.031 226 V HN 0.029 nan 8.190 nan 0.000 0.426 227 V N 2.023 121.931 119.914 -0.010 0.000 2.789 227 V HA 1.057 5.178 4.120 0.002 0.000 0.311 227 V C 0.011 176.074 176.094 -0.052 0.000 1.073 227 V CA 0.719 63.000 62.300 -0.031 0.000 0.921 227 V CB 1.845 33.646 31.823 -0.036 0.000 1.009 227 V HN 1.372 nan 8.190 nan 0.000 0.426 228 G N 3.534 112.305 108.800 -0.049 0.000 2.559 228 G HA2 0.614 4.575 3.960 0.002 0.000 0.291 228 G HA3 0.614 4.575 3.960 0.002 0.000 0.291 228 G C -2.295 172.583 174.900 -0.036 0.000 1.424 228 G CA -0.288 44.769 45.100 -0.073 0.000 0.786 228 G HN 0.812 nan 8.290 nan 0.000 0.485 229 D N -1.291 119.082 120.400 -0.045 0.000 2.706 229 D HA 0.714 5.355 4.640 0.002 0.000 0.225 229 D C -0.813 175.461 176.300 -0.044 0.000 1.241 229 D CA 0.461 54.459 54.000 -0.004 0.000 0.784 229 D CB 2.089 42.897 40.800 0.013 0.000 1.521 229 D HN 1.142 nan 8.370 nan 0.000 0.461 230 A N 0.865 123.669 122.820 -0.027 0.000 2.566 230 A HA 0.902 5.223 4.320 0.002 0.000 0.297 230 A C -0.232 177.278 177.584 -0.123 0.000 1.059 230 A CA 0.205 52.192 52.037 -0.083 0.000 0.691 230 A CB 1.620 20.591 19.000 -0.048 0.000 1.282 230 A HN 0.914 nan 8.150 nan 0.000 0.401 231 G N -0.133 108.575 108.800 -0.154 0.000 2.364 231 G HA2 0.559 4.520 3.960 0.002 0.000 0.286 231 G HA3 0.559 4.520 3.960 0.002 0.000 0.286 231 G C -1.465 173.336 174.900 -0.165 0.000 1.241 231 G CA -0.041 44.934 45.100 -0.209 0.000 0.887 231 G HN 1.199 nan 8.290 nan 0.000 0.484 232 M N 1.009 120.509 119.600 -0.167 0.000 2.321 232 M HA 0.677 5.158 4.480 0.002 0.000 0.315 232 M C -1.285 174.891 176.300 -0.207 0.000 1.052 232 M CA -0.719 54.485 55.300 -0.161 0.000 0.936 232 M CB 2.002 34.535 32.600 -0.112 0.000 1.639 232 M HN 0.324 nan 8.290 nan 0.000 0.433 233 V N 4.239 123.930 119.914 -0.372 0.000 2.398 233 V HA 0.416 4.537 4.120 0.002 0.000 0.286 233 V C -0.664 175.274 176.094 -0.261 0.000 1.026 233 V CA -0.719 61.340 62.300 -0.401 0.000 0.868 233 V CB 1.716 33.041 31.823 -0.831 0.000 0.982 233 V HN 0.740 nan 8.190 nan 0.000 0.443 234 D N 5.456 125.795 120.400 -0.102 0.000 2.303 234 D HA 0.472 5.113 4.640 0.002 0.000 0.236 234 D C -0.316 176.014 176.300 0.050 0.000 1.068 234 D CA -0.190 53.794 54.000 -0.026 0.000 0.830 234 D CB 1.907 42.695 40.800 -0.021 0.000 1.109 234 D HN 0.400 nan 8.370 nan 0.000 0.496 235 M N 2.441 122.090 119.600 0.081 0.000 2.277 235 M HA 0.215 4.696 4.480 0.002 0.000 0.350 235 M C -1.484 174.865 176.300 0.081 0.000 1.180 235 M CA -1.822 53.557 55.300 0.132 0.000 1.103 235 M CB 1.469 34.118 32.600 0.081 0.000 1.577 235 M HN -0.026 nan 8.290 nan 0.000 0.459 236 P HA -0.182 nan 4.420 nan 0.000 0.218 236 P C 0.526 177.847 177.300 0.035 0.000 1.146 236 P CA 1.370 64.507 63.100 0.061 0.000 0.813 236 P CB -0.238 31.508 31.700 0.076 0.000 0.778 237 N N -1.308 117.408 118.700 0.026 0.000 2.515 237 N HA 0.027 4.768 4.740 0.002 0.000 0.185 237 N C 1.253 176.758 175.510 -0.009 0.000 1.109 237 N CA 1.195 54.246 53.050 0.001 0.000 0.903 237 N CB -0.920 37.557 38.487 -0.016 0.000 0.969 237 N HN 0.211 nan 8.380 nan 0.000 0.450 238 G N -1.442 107.356 108.800 -0.002 0.000 2.184 238 G HA2 -0.241 3.720 3.960 0.002 0.000 0.206 238 G HA3 -0.241 3.720 3.960 0.002 0.000 0.206 238 G C -0.347 174.542 174.900 -0.018 0.000 0.995 238 G CA -0.096 44.999 45.100 -0.009 0.000 0.651 238 G HN 0.448 nan 8.290 nan 0.000 0.511 239 Q N -0.168 119.618 119.800 -0.024 0.000 2.260 239 Q HA 0.619 4.960 4.340 0.002 0.000 0.242 239 Q C 0.220 176.219 176.000 -0.003 0.000 0.932 239 Q CA -0.376 55.402 55.803 -0.042 0.000 0.891 239 Q CB 1.489 30.172 28.738 -0.091 0.000 1.222 239 Q HN 0.417 nan 8.270 nan 0.000 0.453 240 R N 1.401 121.897 120.500 -0.007 0.000 2.686 240 R HA 0.463 4.804 4.340 0.002 0.000 0.286 240 R C -1.803 174.549 176.300 0.087 0.000 0.969 240 R CA -0.455 55.654 56.100 0.015 0.000 0.898 240 R CB 1.222 31.522 30.300 -0.001 0.000 1.183 240 R HN 0.675 nan 8.270 nan 0.000 0.456 241 Y N 0.768 121.074 120.300 0.011 0.000 2.562 241 Y HA 0.593 5.143 4.550 0.001 0.000 0.345 241 Y C -1.076 174.906 175.900 0.137 0.000 1.045 241 Y CA -1.324 56.817 58.100 0.069 0.000 1.028 241 Y CB 1.030 39.572 38.460 0.136 0.000 1.297 241 Y HN 0.298 nan 8.280 nan 0.000 0.463 242 V N 0.193 120.309 119.914 0.337 0.000 2.617 242 V HA 1.016 5.137 4.120 0.002 0.000 0.298 242 V C -0.219 176.025 176.094 0.250 0.000 1.048 242 V CA -0.378 62.043 62.300 0.203 0.000 0.964 242 V CB 0.767 32.709 31.823 0.198 0.000 1.004 242 V HN 1.489 nan 8.190 nan 0.000 0.466 243 A N 2.836 125.650 122.820 -0.010 0.000 2.488 243 A HA 1.004 5.325 4.320 0.002 0.000 0.298 243 A C -0.400 176.947 177.584 -0.395 0.000 1.044 243 A CA -0.140 51.644 52.037 -0.422 0.000 0.693 243 A CB 1.633 20.512 19.000 -0.202 0.000 1.272 243 A HN 2.476 nan 8.150 nan 0.000 0.402 244 A N 1.920 124.417 122.820 -0.537 0.000 2.488 244 A HA 0.816 5.137 4.320 0.002 0.000 0.295 244 A C -0.937 176.487 177.584 -0.266 0.000 1.045 244 A CA -0.119 51.760 52.037 -0.263 0.000 0.703 244 A CB 1.292 20.236 19.000 -0.094 0.000 1.271 244 A HN 1.734 nan 8.150 nan 0.000 0.400 245 M N 3.352 122.840 119.600 -0.187 0.000 2.371 245 M HA 0.707 5.188 4.480 0.002 0.000 0.287 245 M C -2.089 174.081 176.300 -0.217 0.000 1.149 245 M CA -0.486 54.724 55.300 -0.148 0.000 0.929 245 M CB 1.798 34.379 32.600 -0.032 0.000 1.683 245 M HN 0.662 nan 8.290 nan 0.000 0.470 246 M N 4.529 123.893 119.600 -0.393 0.000 2.393 246 M HA 0.618 5.099 4.480 0.002 0.000 0.299 246 M C -1.475 174.548 176.300 -0.461 0.000 1.103 246 M CA -0.775 54.196 55.300 -0.548 0.000 0.910 246 M CB 1.964 33.907 32.600 -1.094 0.000 1.659 246 M HN 0.482 nan 8.290 nan 0.000 0.445 247 V N 2.680 122.487 119.914 -0.179 0.000 2.525 247 V HA 0.403 4.524 4.120 0.002 0.000 0.299 247 V C -0.085 176.077 176.094 0.114 0.000 1.034 247 V CA -1.071 61.239 62.300 0.016 0.000 0.863 247 V CB 2.104 33.934 31.823 0.012 0.000 0.999 247 V HN 0.725 nan 8.190 nan 0.000 0.423 248 K N 5.328 125.873 120.400 0.243 0.000 2.298 248 K HA 0.661 4.982 4.320 0.002 0.000 0.280 248 K C -0.028 176.638 176.600 0.110 0.000 1.032 248 K CA -0.427 55.969 56.287 0.183 0.000 0.958 248 K CB 0.914 33.526 32.500 0.187 0.000 0.978 248 K HN 0.843 nan 8.250 nan 0.000 0.472 249 R N 1.347 121.895 120.500 0.079 0.000 2.734 249 R HA 0.423 4.764 4.340 0.002 0.000 0.271 249 R C -3.179 173.158 176.300 0.062 0.000 1.021 249 R CA -2.144 53.989 56.100 0.057 0.000 0.893 249 R CB 0.289 30.607 30.300 0.031 0.000 1.244 249 R HN 0.226 nan 8.270 nan 0.000 0.464 250 P HA -0.111 nan 4.420 nan 0.000 0.265 250 P C -1.071 176.289 177.300 0.101 0.000 1.187 250 P CA 0.041 63.192 63.100 0.085 0.000 0.766 250 P CB 0.115 31.856 31.700 0.068 0.000 0.820 251 Y N 3.620 123.934 120.300 0.023 0.000 2.865 251 Y HA -0.196 4.354 4.550 -0.000 0.000 0.338 251 Y C 1.263 177.175 175.900 0.020 0.000 1.269 251 Y CA 1.215 59.328 58.100 0.022 0.000 1.585 251 Y CB -0.966 37.505 38.460 0.019 0.000 1.224 251 Y HN 0.583 nan 8.280 nan 0.000 0.554 252 N N 2.025 120.449 118.700 -0.460 0.000 2.713 252 N HA -0.326 4.415 4.740 0.002 0.000 0.251 252 N C -1.006 174.442 175.510 -0.102 0.000 1.117 252 N CA 0.725 53.587 53.050 -0.312 0.000 0.770 252 N CB -0.748 37.560 38.487 -0.299 0.000 1.137 252 N HN 0.642 nan 8.380 nan 0.000 0.566 253 D N 0.942 121.311 120.400 -0.052 0.000 2.412 253 D HA 0.016 4.657 4.640 0.002 0.000 0.257 253 D C -0.910 175.379 176.300 -0.019 0.000 1.217 253 D CA -1.650 52.344 54.000 -0.010 0.000 0.897 253 D CB 0.918 41.724 40.800 0.010 0.000 1.132 253 D HN 0.186 nan 8.370 nan 0.000 0.493 254 P HA -0.131 nan 4.420 nan 0.000 0.222 254 P C 1.084 178.379 177.300 -0.008 0.000 1.147 254 P CA 0.747 63.839 63.100 -0.013 0.000 0.790 254 P CB 0.310 32.005 31.700 -0.007 0.000 0.780 255 R N -0.239 120.260 120.500 -0.002 0.000 2.127 255 R HA -0.060 4.281 4.340 0.002 0.000 0.238 255 R C 2.655 178.957 176.300 0.003 0.000 1.134 255 R CA 1.485 57.586 56.100 0.002 0.000 0.975 255 R CB -1.169 29.137 30.300 0.009 0.000 0.865 255 R HN 0.266 nan 8.270 nan 0.000 0.447 256 G N 0.617 109.417 108.800 -0.000 0.000 2.404 256 G HA2 -0.281 3.680 3.960 0.002 0.000 0.215 256 G HA3 -0.281 3.680 3.960 0.002 0.000 0.215 256 G C 1.536 176.432 174.900 -0.006 0.000 1.174 256 G CA 0.927 46.028 45.100 0.001 0.000 0.780 256 G HN 0.443 nan 8.290 nan 0.000 0.537 257 S N 0.784 116.476 115.700 -0.014 0.000 2.368 257 S HA -0.080 4.391 4.470 0.002 0.000 0.224 257 S C 2.042 176.636 174.600 -0.010 0.000 1.029 257 S CA 1.657 59.848 58.200 -0.015 0.000 0.988 257 S CB -0.217 62.972 63.200 -0.020 0.000 0.838 257 S HN 0.313 nan 8.310 nan 0.000 0.462 258 E N 1.464 121.658 120.200 -0.009 0.000 2.153 258 E HA -0.059 4.292 4.350 0.002 0.000 0.194 258 E C 1.795 178.392 176.600 -0.005 0.000 0.988 258 E CA 0.740 57.135 56.400 -0.008 0.000 0.811 258 E CB -0.662 29.034 29.700 -0.008 0.000 0.746 258 E HN 0.461 nan 8.360 nan 0.000 0.466 259 L N 0.260 121.483 121.223 0.000 0.000 2.017 259 L HA -0.072 4.269 4.340 0.002 0.000 0.208 259 L C 2.196 179.073 176.870 0.012 0.000 1.073 259 L CA 1.585 56.428 54.840 0.006 0.000 0.745 259 L CB -0.477 41.590 42.059 0.013 0.000 0.894 259 L HN 0.235 nan 8.230 nan 0.000 0.432 260 I N -0.862 119.715 120.570 0.013 0.000 2.163 260 I HA -0.341 3.830 4.170 0.002 0.000 0.243 260 I C 2.626 178.760 176.117 0.028 0.000 1.085 260 I CA 1.317 62.633 61.300 0.027 0.000 1.347 260 I CB -0.409 37.597 38.000 0.010 0.000 1.044 260 I HN 0.254 nan 8.210 nan 0.000 0.408 261 R N 0.281 120.784 120.500 0.004 0.000 2.091 261 R HA -0.252 4.089 4.340 0.002 0.000 0.238 261 R C 2.319 178.612 176.300 -0.011 0.000 1.136 261 R CA 1.779 57.875 56.100 -0.007 0.000 0.959 261 R CB -0.483 29.805 30.300 -0.019 0.000 0.856 261 R HN 0.486 nan 8.270 nan 0.000 0.437 262 Q N 0.672 120.464 119.800 -0.014 0.000 2.050 262 Q HA -0.146 4.195 4.340 0.002 0.000 0.202 262 Q C 2.040 178.015 176.000 -0.042 0.000 0.980 262 Q CA 1.696 57.483 55.803 -0.027 0.000 0.840 262 Q CB 0.119 28.843 28.738 -0.023 0.000 0.898 262 Q HN 0.167 nan 8.270 nan 0.000 0.424 263 V N 0.215 120.113 119.914 -0.026 0.000 2.427 263 V HA -0.210 3.911 4.120 0.002 0.000 0.248 263 V C 2.377 178.408 176.094 -0.105 0.000 1.051 263 V CA 1.696 63.956 62.300 -0.067 0.000 1.048 263 V CB -0.544 31.282 31.823 0.005 0.000 0.666 263 V HN 0.428 nan 8.190 nan 0.000 0.456 264 S N 0.006 115.720 115.700 0.023 0.000 2.359 264 S HA -0.303 4.168 4.470 0.002 0.000 0.224 264 S C 2.198 176.797 174.600 -0.002 0.000 1.035 264 S CA 2.275 60.524 58.200 0.081 0.000 1.018 264 S CB -0.266 63.011 63.200 0.127 0.000 0.876 264 S HN 0.525 nan 8.310 nan 0.000 0.448 265 R N 0.467 120.949 120.500 -0.029 0.000 2.081 265 R HA 0.087 4.428 4.340 0.002 0.000 0.235 265 R C 2.396 178.655 176.300 -0.068 0.000 1.131 265 R CA 1.970 58.051 56.100 -0.032 0.000 0.960 265 R CB -0.424 29.850 30.300 -0.044 0.000 0.856 265 R HN 0.502 nan 8.270 nan 0.000 0.436 266 M N -0.884 118.631 119.600 -0.141 0.000 2.175 266 M HA -0.135 4.346 4.480 0.002 0.000 0.264 266 M C 2.046 178.142 176.300 -0.339 0.000 1.063 266 M CA 1.274 56.455 55.300 -0.198 0.000 1.119 266 M CB -0.040 32.441 32.600 -0.197 0.000 1.377 266 M HN 0.008 nan 8.290 nan 0.000 0.415 267 V N -0.779 118.834 119.914 -0.502 0.000 2.307 267 V HA -0.281 3.840 4.120 0.002 0.000 0.245 267 V C 2.117 177.722 176.094 -0.816 0.000 1.045 267 V CA 1.847 63.611 62.300 -0.894 0.000 1.024 267 V CB -0.827 30.193 31.823 -1.338 0.000 0.651 267 V HN 0.393 nan 8.190 nan 0.000 0.449 268 Y N 0.971 120.996 120.300 -0.458 0.000 2.114 268 Y HA -0.337 4.215 4.550 0.003 0.000 0.282 268 Y C 2.723 178.523 175.900 -0.166 0.000 1.165 268 Y CA 2.276 60.265 58.100 -0.185 0.000 1.148 268 Y CB -0.199 38.267 38.460 0.010 0.000 0.972 268 Y HN 0.301 nan 8.280 nan 0.000 0.504 269 Q N -0.619 119.178 119.800 -0.005 0.000 2.119 269 Q HA -0.172 4.169 4.340 0.002 0.000 0.201 269 Q C 2.524 178.435 176.000 -0.147 0.000 0.972 269 Q CA 1.202 56.987 55.803 -0.031 0.000 0.847 269 Q CB -0.362 28.371 28.738 -0.009 0.000 0.903 269 Q HN 0.612 nan 8.270 nan 0.000 0.433 270 A N 0.642 123.302 122.820 -0.266 0.000 1.908 270 A HA -0.186 4.135 4.320 0.002 0.000 0.218 270 A C 1.695 179.186 177.584 -0.156 0.000 1.181 270 A CA 1.305 53.179 52.037 -0.270 0.000 0.627 270 A CB -0.651 18.100 19.000 -0.415 0.000 0.818 270 A HN 0.293 nan 8.150 nan 0.000 0.445 271 F N 0.147 119.906 119.950 -0.318 0.000 2.234 271 F HA -0.041 4.488 4.527 0.003 0.000 0.299 271 F C 2.320 177.948 175.800 -0.287 0.000 1.087 271 F CA 0.838 58.636 58.000 -0.337 0.000 1.340 271 F CB -1.078 37.643 39.000 -0.464 0.000 1.031 271 F HN 0.359 nan 8.300 nan 0.000 0.500 272 E N 0.312 120.429 120.200 -0.138 0.000 2.085 272 E HA -0.232 4.119 4.350 0.002 0.000 0.194 272 E C 2.101 178.666 176.600 -0.058 0.000 0.994 272 E CA 1.448 57.777 56.400 -0.118 0.000 0.801 272 E CB -0.102 29.546 29.700 -0.087 0.000 0.743 272 E HN 0.363 nan 8.360 nan 0.000 0.453 273 K N -0.067 120.303 120.400 -0.051 0.000 2.057 273 K HA -0.092 4.229 4.320 0.002 0.000 0.206 273 K C 0.673 177.252 176.600 -0.035 0.000 1.050 273 K CA 0.440 56.704 56.287 -0.039 0.000 0.935 273 K CB 0.011 32.483 32.500 -0.045 0.000 0.715 273 K HN -0.068 nan 8.250 nan 0.000 0.439 274 L N 0.000 121.205 121.223 -0.030 0.000 2.949 274 L HA 0.000 4.341 4.340 0.002 0.000 0.249 274 L CA 0.000 54.820 54.840 -0.033 0.000 0.813 274 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502