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 2wzy_1_E DATA FIRST_RESID -1 DATA SEQUENCE KLHSQANLMR LKSDLFNRSP MYPGPTKDDP LTVTLGFTLQ DIVKADSSTN DATA SEQUENCE EVDLVYYEQQ RWKLNSLMWD PNEYGNITDF RTSAADIWTP DITAYSSTRP DATA SEQUENCE VQVLSPQIAV VTHDGSVMFI PAQRLSFMcD PTGVDSEEGA TcAVKFGSWV DATA SEQUENCE YSGFEIDLKT DTDQVDLSSY YASSKYEILS ATQTRQVQHY SCCPEPYIDV DATA SEQUENCE NLVVKFRERR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 K HA 0.000 nan 4.320 nan 0.000 0.191 -1 K C 0.000 176.637 176.600 0.062 0.000 0.988 -1 K CA 0.000 56.314 56.287 0.045 0.000 0.838 -1 K CB 0.000 32.517 32.500 0.027 0.000 1.064 0 L N 0.657 121.932 121.223 0.086 0.000 2.162 0 L HA 0.010 4.497 4.340 0.245 0.000 0.205 0 L C 2.058 178.996 176.870 0.113 0.000 1.086 0 L CA 1.209 56.102 54.840 0.090 0.000 0.778 0 L CB -0.412 41.704 42.059 0.096 0.000 0.928 0 L HN 0.156 nan 8.230 nan 0.000 0.446 1 H N 0.034 119.103 119.070 -0.001 0.000 2.353 1 H HA -0.135 4.567 4.556 0.245 0.000 0.300 1 H C 2.598 177.928 175.328 0.003 0.000 1.090 1 H CA 1.655 57.703 56.048 -0.001 0.000 1.327 1 H CB -0.137 29.625 29.762 0.000 0.000 1.383 1 H HN 0.353 nan 8.280 nan 0.000 0.508 2 S N -0.065 115.712 115.700 0.128 0.000 2.447 2 S HA -0.166 4.451 4.470 0.245 0.000 0.233 2 S C 1.898 176.517 174.600 0.033 0.000 1.006 2 S CA 0.906 59.151 58.200 0.074 0.000 0.957 2 S CB -0.073 63.166 63.200 0.065 0.000 0.773 2 S HN 0.474 nan 8.310 nan 0.000 0.507 3 Q N 0.952 120.764 119.800 0.021 0.000 2.119 3 Q HA 0.074 4.561 4.340 0.245 0.000 0.201 3 Q C 2.571 178.550 176.000 -0.035 0.000 0.972 3 Q CA 1.349 57.147 55.803 -0.008 0.000 0.847 3 Q CB -0.444 28.290 28.738 -0.006 0.000 0.903 3 Q HN 0.780 nan 8.270 nan 0.000 0.433 4 A N 1.212 124.008 122.820 -0.040 0.000 1.968 4 A HA -0.161 4.306 4.320 0.245 0.000 0.217 4 A C 1.738 179.291 177.584 -0.053 0.000 1.169 4 A CA 1.135 53.131 52.037 -0.067 0.000 0.638 4 A CB -0.322 18.609 19.000 -0.114 0.000 0.812 4 A HN 0.275 nan 8.150 nan 0.000 0.446 5 N N -0.074 118.616 118.700 -0.017 0.000 2.120 5 N HA -0.137 4.750 4.740 0.245 0.000 0.188 5 N C 1.640 177.124 175.510 -0.044 0.000 1.024 5 N CA 1.483 54.554 53.050 0.036 0.000 0.852 5 N CB -0.508 38.032 38.487 0.090 0.000 1.003 5 N HN 0.406 nan 8.380 nan 0.000 0.424 6 L N 1.284 122.447 121.223 -0.099 0.000 2.017 6 L HA -0.024 4.463 4.340 0.245 0.000 0.208 6 L C 2.179 178.876 176.870 -0.289 0.000 1.073 6 L CA 1.489 56.196 54.840 -0.220 0.000 0.745 6 L CB -0.603 41.369 42.059 -0.145 0.000 0.894 6 L HN 0.119 nan 8.230 nan 0.000 0.432 7 M N -1.252 118.238 119.600 -0.183 0.000 2.159 7 M HA -0.207 4.420 4.480 0.245 0.000 0.263 7 M C 2.458 178.650 176.300 -0.180 0.000 1.063 7 M CA 1.702 56.900 55.300 -0.171 0.000 1.110 7 M CB -0.367 32.171 32.600 -0.104 0.000 1.374 7 M HN 0.233 nan 8.290 nan 0.000 0.411 8 R N 0.675 121.094 120.500 -0.135 0.000 2.066 8 R HA -0.163 4.324 4.340 0.245 0.000 0.232 8 R C 2.161 178.359 176.300 -0.169 0.000 1.131 8 R CA 1.301 57.350 56.100 -0.085 0.000 0.955 8 R CB -0.353 29.958 30.300 0.018 0.000 0.851 8 R HN 0.249 nan 8.270 nan 0.000 0.432 9 L N 1.562 122.575 121.223 -0.351 0.000 2.012 9 L HA -0.193 4.293 4.340 0.245 0.000 0.210 9 L C 1.708 178.094 176.870 -0.807 0.000 1.073 9 L CA 1.954 56.293 54.840 -0.835 0.000 0.748 9 L CB -0.283 41.020 42.059 -1.260 0.000 0.891 9 L HN 0.087 nan 8.230 nan 0.000 0.431 10 K N -1.212 118.717 120.400 -0.785 0.000 2.148 10 K HA -0.106 4.361 4.320 0.245 0.000 0.204 10 K C 2.331 178.596 176.600 -0.558 0.000 1.050 10 K CA 1.242 56.985 56.287 -0.907 0.000 0.942 10 K CB -0.269 31.784 32.500 -0.746 0.000 0.724 10 K HN 0.406 nan 8.250 nan 0.000 0.446 11 S N 1.348 116.863 115.700 -0.308 0.000 2.368 11 S HA -0.154 4.463 4.470 0.245 0.000 0.224 11 S C 1.415 175.940 174.600 -0.126 0.000 1.029 11 S CA 1.439 59.554 58.200 -0.140 0.000 0.988 11 S CB -0.181 62.966 63.200 -0.089 0.000 0.838 11 S HN 0.180 nan 8.310 nan 0.000 0.462 12 D N 0.983 121.278 120.400 -0.174 0.000 2.219 12 D HA 0.005 4.792 4.640 0.245 0.000 0.205 12 D C 1.794 178.029 176.300 -0.109 0.000 0.970 12 D CA 0.825 54.766 54.000 -0.099 0.000 0.851 12 D CB -0.140 40.634 40.800 -0.043 0.000 0.943 12 D HN 0.420 nan 8.370 nan 0.000 0.488 13 L N -1.301 119.769 121.223 -0.256 0.000 2.221 13 L HA 0.092 4.579 4.340 0.245 0.000 0.202 13 L C 2.155 179.034 176.870 0.015 0.000 1.074 13 L CA 0.423 55.146 54.840 -0.196 0.000 0.795 13 L CB -0.165 41.639 42.059 -0.425 0.000 0.960 13 L HN -0.033 nan 8.230 nan 0.000 0.458 14 F N -0.270 119.659 119.950 -0.036 0.000 2.274 14 F HA 0.008 4.683 4.527 0.246 0.000 0.288 14 F C 2.179 177.978 175.800 -0.001 0.000 1.069 14 F CA 0.082 58.077 58.000 -0.008 0.000 1.343 14 F CB 0.032 39.012 39.000 -0.033 0.000 1.089 14 F HN 0.093 nan 8.300 nan 0.000 0.517 15 N N 0.282 119.080 118.700 0.164 0.000 2.278 15 N HA -0.020 4.867 4.740 0.245 0.000 0.181 15 N C 1.661 177.210 175.510 0.065 0.000 1.023 15 N CA 0.571 53.677 53.050 0.093 0.000 0.862 15 N CB -0.445 38.075 38.487 0.055 0.000 1.003 15 N HN -0.011 nan 8.380 nan 0.000 0.431 16 R N 0.933 121.461 120.500 0.047 0.000 2.073 16 R HA 0.027 4.514 4.340 0.245 0.000 0.234 16 R C 0.680 177.009 176.300 0.049 0.000 1.134 16 R CA 1.203 57.325 56.100 0.037 0.000 0.952 16 R CB -0.015 30.300 30.300 0.025 0.000 0.850 16 R HN 0.398 nan 8.270 nan 0.000 0.433 17 S N -1.974 113.765 115.700 0.064 0.000 2.851 17 S HA 0.612 5.229 4.470 0.245 0.000 0.313 17 S C -2.797 171.858 174.600 0.092 0.000 1.163 17 S CA -1.580 56.661 58.200 0.069 0.000 0.850 17 S CB 1.417 64.656 63.200 0.066 0.000 1.245 17 S HN -0.142 nan 8.310 nan 0.000 0.558 18 P HA 0.484 nan 4.420 nan 0.000 0.268 18 P C -0.901 176.487 177.300 0.147 0.000 1.204 18 P CA 0.399 63.567 63.100 0.113 0.000 0.768 18 P CB -0.133 31.624 31.700 0.096 0.000 0.842 19 M N 2.163 121.883 119.600 0.199 0.000 4.047 19 M HA -0.171 4.456 4.480 0.245 0.000 0.157 19 M C -1.575 174.865 176.300 0.233 0.000 1.532 19 M CA 0.044 55.472 55.300 0.214 0.000 1.097 19 M CB -1.521 31.174 32.600 0.158 0.000 1.346 19 M HN 0.384 nan 8.290 nan 0.000 0.190 20 Y N 6.975 127.326 120.300 0.085 0.000 2.334 20 Y HA 0.725 5.423 4.550 0.246 0.000 0.336 20 Y C -1.518 174.363 175.900 -0.032 0.000 0.960 20 Y CA -1.827 56.276 58.100 0.004 0.000 1.164 20 Y CB 1.234 39.693 38.460 -0.001 0.000 1.155 20 Y HN 0.576 nan 8.280 nan 0.000 0.478 21 P HA 0.290 nan 4.420 nan 0.000 0.249 21 P C 0.082 176.996 177.300 -0.643 0.000 1.229 21 P CA 0.968 63.843 63.100 -0.376 0.000 0.788 21 P CB 0.400 31.962 31.700 -0.229 0.000 1.072 22 G N 1.119 108.949 108.800 -1.617 0.000 2.555 22 G HA2 -0.045 4.062 3.960 0.245 0.000 0.686 22 G HA3 -0.045 4.062 3.960 0.245 0.000 0.686 22 G C -3.277 170.934 174.900 -1.149 0.000 1.275 22 G CA -0.787 43.345 45.100 -1.614 0.000 0.871 22 G HN 0.050 nan 8.290 nan 0.000 0.603 23 P HA 0.577 nan 4.420 nan 0.000 0.276 23 P C -0.165 177.015 177.300 -0.200 0.000 1.261 23 P CA 0.087 62.963 63.100 -0.373 0.000 0.800 23 P CB 1.261 32.739 31.700 -0.370 0.000 1.066 24 T N -0.543 113.954 114.554 -0.095 0.000 2.865 24 T HA 0.261 4.757 4.350 0.245 0.000 0.294 24 T C 1.027 175.726 174.700 -0.002 0.000 1.119 24 T CA -0.712 61.377 62.100 -0.018 0.000 1.007 24 T CB 1.671 70.522 68.868 -0.029 0.000 1.225 24 T HN 0.195 nan 8.240 nan 0.000 0.515 25 K N 0.335 120.752 120.400 0.028 0.000 2.152 25 K HA -0.140 4.327 4.320 0.245 0.000 0.206 25 K C 0.870 177.419 176.600 -0.084 0.000 1.048 25 K CA 1.842 58.128 56.287 -0.003 0.000 0.933 25 K CB -0.084 32.438 32.500 0.037 0.000 0.721 25 K HN 0.509 nan 8.250 nan 0.000 0.447 26 D N -0.211 120.156 120.400 -0.055 0.000 2.323 26 D HA -0.066 4.720 4.640 0.245 0.000 0.209 26 D C 0.107 176.374 176.300 -0.056 0.000 0.973 26 D CA 0.767 54.729 54.000 -0.063 0.000 0.874 26 D CB 0.259 41.035 40.800 -0.040 0.000 0.930 26 D HN 0.014 nan 8.370 nan 0.000 0.521 27 D N 0.307 120.679 120.400 -0.047 0.000 2.613 27 D HA 0.156 4.943 4.640 0.245 0.000 0.312 27 D C -2.654 173.624 176.300 -0.037 0.000 1.202 27 D CA -2.210 51.770 54.000 -0.034 0.000 0.825 27 D CB 0.781 41.572 40.800 -0.014 0.000 1.113 27 D HN -0.069 nan 8.370 nan 0.000 0.502 28 P HA 0.228 nan 4.420 nan 0.000 0.275 28 P C -0.648 176.639 177.300 -0.022 0.000 1.228 28 P CA -0.714 62.366 63.100 -0.032 0.000 0.786 28 P CB 1.429 33.116 31.700 -0.022 0.000 0.927 29 L N 2.289 123.497 121.223 -0.024 0.000 2.343 29 L HA 0.391 4.878 4.340 0.245 0.000 0.278 29 L C -0.362 176.534 176.870 0.044 0.000 0.996 29 L CA -0.074 54.765 54.840 -0.002 0.000 0.831 29 L CB 1.397 43.427 42.059 -0.048 0.000 1.232 29 L HN 0.239 nan 8.230 nan 0.000 0.413 30 T N 4.346 118.940 114.554 0.066 0.000 2.814 30 T HA 0.431 4.928 4.350 0.245 0.000 0.297 30 T C -0.252 174.537 174.700 0.148 0.000 0.956 30 T CA -0.179 61.973 62.100 0.088 0.000 1.123 30 T CB 0.743 69.651 68.868 0.066 0.000 0.902 30 T HN 0.363 nan 8.240 nan 0.000 0.528 31 V N 4.213 124.216 119.914 0.148 0.000 2.409 31 V HA 0.349 4.616 4.120 0.245 0.000 0.291 31 V C 0.388 176.567 176.094 0.142 0.000 1.020 31 V CA -0.882 61.539 62.300 0.202 0.000 0.848 31 V CB 1.816 33.744 31.823 0.176 0.000 0.990 31 V HN 0.929 nan 8.190 nan 0.000 0.430 32 T N 6.491 121.131 114.554 0.143 0.000 2.771 32 T HA 0.605 5.102 4.350 0.245 0.000 0.291 32 T C -0.535 174.185 174.700 0.034 0.000 0.954 32 T CA -0.125 62.017 62.100 0.070 0.000 1.045 32 T CB 1.103 69.999 68.868 0.045 0.000 0.917 32 T HN 0.394 nan 8.240 nan 0.000 0.484 33 L N 3.185 124.393 121.223 -0.025 0.000 2.365 33 L HA 0.874 5.361 4.340 0.245 0.000 0.273 33 L C -0.107 176.634 176.870 -0.215 0.000 1.000 33 L CA 0.028 54.782 54.840 -0.143 0.000 0.819 33 L CB 1.589 43.571 42.059 -0.129 0.000 1.284 33 L HN 0.770 nan 8.230 nan 0.000 0.418 34 G N 2.927 111.490 108.800 -0.394 0.000 2.718 34 G HA2 0.603 4.710 3.960 0.245 0.000 0.295 34 G HA3 0.603 4.710 3.960 0.245 0.000 0.295 34 G C -2.011 172.547 174.900 -0.571 0.000 1.421 34 G CA -0.427 44.477 45.100 -0.328 0.000 0.902 34 G HN 0.319 nan 8.290 nan 0.000 0.501 35 F N 0.230 120.097 119.950 -0.138 0.000 2.532 35 F HA 0.610 5.281 4.527 0.241 0.000 0.321 35 F C 0.422 176.177 175.800 -0.074 0.000 1.089 35 F CA -0.638 57.271 58.000 -0.153 0.000 0.926 35 F CB 3.097 41.912 39.000 -0.309 0.000 1.168 35 F HN 0.248 nan 8.300 nan 0.000 0.459 36 T N 4.420 119.064 114.554 0.150 0.000 2.842 36 T HA 0.357 4.854 4.350 0.245 0.000 0.308 36 T C -0.858 173.863 174.700 0.035 0.000 1.041 36 T CA -0.393 61.739 62.100 0.054 0.000 0.964 36 T CB 0.687 69.552 68.868 -0.004 0.000 0.972 36 T HN 0.318 nan 8.240 nan 0.000 0.460 37 L N 3.882 125.149 121.223 0.074 0.000 2.313 37 L HA 0.344 4.831 4.340 0.245 0.000 0.282 37 L C 1.209 178.180 176.870 0.167 0.000 1.092 37 L CA 0.473 55.396 54.840 0.139 0.000 0.831 37 L CB 0.809 42.949 42.059 0.134 0.000 1.159 37 L HN 0.643 nan 8.230 nan 0.000 0.442 38 Q N 1.680 121.507 119.800 0.045 0.000 2.304 38 Q HA 0.132 4.619 4.340 0.245 0.000 0.204 38 Q C -0.465 175.389 176.000 -0.244 0.000 0.936 38 Q CA 0.551 56.291 55.803 -0.106 0.000 0.878 38 Q CB 0.730 29.330 28.738 -0.229 0.000 0.983 38 Q HN 0.711 nan 8.270 nan 0.000 0.516 39 D N -1.125 119.219 120.400 -0.094 0.000 2.769 39 D HA 0.292 5.079 4.640 0.245 0.000 0.219 39 D C -1.561 174.805 176.300 0.110 0.000 1.245 39 D CA -0.401 53.508 54.000 -0.152 0.000 0.801 39 D CB 1.544 42.275 40.800 -0.115 0.000 1.598 39 D HN -0.022 nan 8.370 nan 0.000 0.485 40 I N 3.796 124.485 120.570 0.199 0.000 2.310 40 I HA 0.149 4.465 4.170 0.245 0.000 0.287 40 I C 1.447 177.662 176.117 0.163 0.000 1.073 40 I CA -0.556 60.800 61.300 0.093 0.000 1.216 40 I CB 1.454 39.382 38.000 -0.119 0.000 1.415 40 I HN 0.255 nan 8.210 nan 0.000 0.480 41 V N 4.677 124.650 119.914 0.099 0.000 2.379 41 V HA -0.057 4.210 4.120 0.245 0.000 0.245 41 V C 0.912 177.117 176.094 0.186 0.000 1.044 41 V CA 1.399 63.773 62.300 0.125 0.000 1.036 41 V CB -0.467 31.392 31.823 0.058 0.000 0.664 41 V HN 0.661 nan 8.190 nan 0.000 0.453 42 K N -0.505 119.955 120.400 0.099 0.000 2.550 42 K HA 0.637 5.104 4.320 0.245 0.000 0.252 42 K C -1.650 174.916 176.600 -0.057 0.000 0.943 42 K CA -0.245 56.100 56.287 0.098 0.000 0.806 42 K CB 2.163 34.698 32.500 0.058 0.000 1.289 42 K HN 0.177 nan 8.250 nan 0.000 0.435 43 A N 3.009 125.809 122.820 -0.033 0.000 2.319 43 A HA 0.382 4.849 4.320 0.245 0.000 0.310 43 A C -1.465 176.129 177.584 0.017 0.000 1.152 43 A CA -0.573 51.410 52.037 -0.090 0.000 0.783 43 A CB 1.184 20.080 19.000 -0.174 0.000 1.184 43 A HN 0.639 nan 8.150 nan 0.000 0.474 44 D N 2.400 122.788 120.400 -0.019 0.000 2.453 44 D HA 0.291 5.078 4.640 0.245 0.000 0.238 44 D C 1.128 177.423 176.300 -0.010 0.000 1.088 44 D CA 0.207 54.206 54.000 -0.001 0.000 0.854 44 D CB 1.431 42.222 40.800 -0.014 0.000 1.076 44 D HN 0.394 nan 8.370 nan 0.000 0.533 45 S N 1.429 117.134 115.700 0.009 0.000 2.489 45 S HA -0.133 4.484 4.470 0.245 0.000 0.228 45 S C 1.753 176.351 174.600 -0.003 0.000 0.995 45 S CA 0.784 58.986 58.200 0.002 0.000 0.934 45 S CB -0.144 63.065 63.200 0.014 0.000 0.771 45 S HN 0.380 nan 8.310 nan 0.000 0.522 46 S N 1.751 117.451 115.700 -0.001 0.000 2.470 46 S HA -0.029 4.587 4.470 0.245 0.000 0.225 46 S C 1.675 176.271 174.600 -0.008 0.000 1.006 46 S CA 0.903 59.102 58.200 -0.002 0.000 0.934 46 S CB -0.757 62.444 63.200 0.002 0.000 0.778 46 S HN 0.746 nan 8.310 nan 0.000 0.517 47 T N -2.503 112.042 114.554 -0.015 0.000 3.043 47 T HA 0.297 4.794 4.350 0.245 0.000 0.272 47 T C 0.150 174.830 174.700 -0.032 0.000 0.990 47 T CA -0.174 61.914 62.100 -0.020 0.000 0.897 47 T CB -0.383 68.473 68.868 -0.020 0.000 1.111 47 T HN 0.210 nan 8.240 nan 0.000 0.529 48 N N 1.992 120.668 118.700 -0.040 0.000 2.738 48 N HA -0.129 4.758 4.740 0.245 0.000 0.249 48 N C -0.883 174.562 175.510 -0.109 0.000 1.047 48 N CA 0.830 53.843 53.050 -0.061 0.000 0.707 48 N CB -1.313 37.149 38.487 -0.043 0.000 0.937 48 N HN 0.757 nan 8.380 nan 0.000 0.545 49 E N -0.621 119.504 120.200 -0.125 0.000 2.195 49 E HA 0.655 5.152 4.350 0.245 0.000 0.271 49 E C -0.475 175.974 176.600 -0.252 0.000 0.923 49 E CA -0.838 55.446 56.400 -0.192 0.000 0.790 49 E CB 2.219 31.852 29.700 -0.111 0.000 1.155 49 E HN -0.051 nan 8.360 nan 0.000 0.402 50 V N 2.587 122.228 119.914 -0.454 0.000 2.656 50 V HA 0.264 4.531 4.120 0.245 0.000 0.307 50 V C -1.103 174.835 176.094 -0.260 0.000 1.051 50 V CA -0.920 61.137 62.300 -0.406 0.000 0.893 50 V CB 2.171 33.686 31.823 -0.514 0.000 0.999 50 V HN 0.640 nan 8.190 nan 0.000 0.426 51 D N 4.330 124.671 120.400 -0.099 0.000 2.256 51 D HA 0.673 5.460 4.640 0.245 0.000 0.240 51 D C -0.593 175.753 176.300 0.076 0.000 1.062 51 D CA -0.012 54.006 54.000 0.030 0.000 0.832 51 D CB 1.660 42.471 40.800 0.018 0.000 1.135 51 D HN 0.291 nan 8.370 nan 0.000 0.484 52 L N 1.091 122.428 121.223 0.189 0.000 2.341 52 L HA 0.680 5.167 4.340 0.245 0.000 0.267 52 L C -0.578 176.393 176.870 0.168 0.000 1.009 52 L CA -1.265 53.704 54.840 0.215 0.000 0.819 52 L CB 2.078 44.347 42.059 0.350 0.000 1.323 52 L HN -0.022 nan 8.230 nan 0.000 0.425 53 V N 2.082 122.067 119.914 0.120 0.000 2.487 53 V HA 0.562 4.828 4.120 0.245 0.000 0.298 53 V C -1.068 175.061 176.094 0.059 0.000 1.028 53 V CA -0.535 61.759 62.300 -0.011 0.000 0.860 53 V CB 1.396 33.191 31.823 -0.045 0.000 0.991 53 V HN 0.698 nan 8.190 nan 0.000 0.427 54 Y N 2.548 122.869 120.300 0.034 0.000 2.670 54 Y HA 0.740 5.435 4.550 0.242 0.000 0.334 54 Y C -1.568 174.415 175.900 0.138 0.000 1.185 54 Y CA -2.008 56.092 58.100 -0.001 0.000 1.053 54 Y CB 1.285 39.797 38.460 0.086 0.000 1.298 54 Y HN 0.492 nan 8.280 nan 0.000 0.459 55 Y N 0.685 121.127 120.300 0.237 0.000 2.330 55 Y HA 0.383 5.079 4.550 0.243 0.000 0.336 55 Y C -0.012 175.977 175.900 0.149 0.000 1.036 55 Y CA -1.059 57.099 58.100 0.098 0.000 1.125 55 Y CB 1.885 40.350 38.460 0.009 0.000 1.194 55 Y HN 0.633 nan 8.280 nan 0.000 0.469 56 E N 4.171 124.483 120.200 0.186 0.000 2.028 56 E HA 0.070 4.566 4.350 0.245 0.000 0.266 56 E C -0.949 175.513 176.600 -0.230 0.000 0.962 56 E CA -0.537 55.782 56.400 -0.134 0.000 0.784 56 E CB 0.812 30.496 29.700 -0.026 0.000 1.114 56 E HN 0.642 nan 8.360 nan 0.000 0.414 57 Q N 3.657 123.303 119.800 -0.256 0.000 2.293 57 Q HA 0.084 4.571 4.340 0.245 0.000 0.263 57 Q C -0.934 174.987 176.000 -0.133 0.000 1.002 57 Q CA 0.150 55.855 55.803 -0.163 0.000 0.910 57 Q CB 0.737 29.408 28.738 -0.111 0.000 1.185 57 Q HN 0.523 nan 8.270 nan 0.000 0.401 58 Q N 3.470 123.274 119.800 0.008 0.000 2.337 58 Q HA 0.512 4.999 4.340 0.245 0.000 0.270 58 Q C -1.082 175.082 176.000 0.274 0.000 1.043 58 Q CA -0.777 55.144 55.803 0.197 0.000 0.794 58 Q CB 2.529 31.495 28.738 0.381 0.000 1.281 58 Q HN 0.396 nan 8.270 nan 0.000 0.446 59 R N 2.783 123.456 120.500 0.288 0.000 2.621 59 R HA 0.546 5.033 4.340 0.245 0.000 0.284 59 R C -2.104 174.398 176.300 0.336 0.000 0.998 59 R CA -0.353 55.826 56.100 0.132 0.000 0.895 59 R CB 1.528 31.824 30.300 -0.007 0.000 1.195 59 R HN 0.829 nan 8.270 nan 0.000 0.450 60 W N 2.381 123.704 121.300 0.039 0.000 3.025 60 W HA 0.579 5.392 4.660 0.254 0.000 0.343 60 W C -1.742 174.765 176.519 -0.020 0.000 1.246 60 W CA -0.986 56.378 57.345 0.032 0.000 1.178 60 W CB 1.033 30.559 29.460 0.110 0.000 1.463 60 W HN 0.484 nan 8.180 nan 0.000 0.578 61 K N 2.097 122.549 120.400 0.088 0.000 2.507 61 K HA 0.630 5.097 4.320 0.245 0.000 0.251 61 K C -1.916 174.656 176.600 -0.047 0.000 0.943 61 K CA -0.594 55.653 56.287 -0.066 0.000 0.794 61 K CB 1.486 33.940 32.500 -0.076 0.000 1.188 61 K HN 0.750 nan 8.250 nan 0.000 0.428 62 L N 4.122 125.286 121.223 -0.099 0.000 2.362 62 L HA 0.341 4.828 4.340 0.245 0.000 0.275 62 L C 0.783 177.600 176.870 -0.089 0.000 0.998 62 L CA -0.960 53.791 54.840 -0.147 0.000 0.820 62 L CB 1.771 43.706 42.059 -0.207 0.000 1.270 62 L HN 0.723 nan 8.230 nan 0.000 0.415 63 N N 0.526 119.183 118.700 -0.072 0.000 2.244 63 N HA -0.132 4.755 4.740 0.245 0.000 0.183 63 N C 1.637 177.159 175.510 0.021 0.000 1.016 63 N CA 1.483 54.520 53.050 -0.022 0.000 0.866 63 N CB 0.085 38.568 38.487 -0.008 0.000 0.980 63 N HN 0.679 nan 8.380 nan 0.000 0.430 64 S N -0.235 115.483 115.700 0.029 0.000 2.607 64 S HA 0.121 4.738 4.470 0.245 0.000 0.224 64 S C 1.509 176.181 174.600 0.121 0.000 0.969 64 S CA 0.185 58.435 58.200 0.084 0.000 0.927 64 S CB -0.154 63.113 63.200 0.111 0.000 0.772 64 S HN 0.216 nan 8.310 nan 0.000 0.533 65 L N 0.361 121.651 121.223 0.112 0.000 2.728 65 L HA 0.401 4.888 4.340 0.245 0.000 0.238 65 L C 0.497 177.529 176.870 0.270 0.000 1.143 65 L CA -0.073 54.883 54.840 0.194 0.000 0.937 65 L CB -0.132 42.021 42.059 0.156 0.000 1.225 65 L HN 0.301 nan 8.230 nan 0.000 0.507 66 M N 0.508 120.208 119.600 0.166 0.000 2.250 66 M HA 0.205 4.832 4.480 0.245 0.000 0.344 66 M C -0.801 175.691 176.300 0.320 0.000 1.150 66 M CA 0.104 55.471 55.300 0.113 0.000 1.147 66 M CB 0.910 33.522 32.600 0.019 0.000 1.498 66 M HN 0.139 nan 8.290 nan 0.000 0.461 67 W N 1.584 122.932 121.300 0.080 0.000 3.213 67 W HA 0.450 5.256 4.660 0.244 0.000 0.318 67 W C -1.684 174.936 176.519 0.169 0.000 1.248 67 W CA -1.064 56.353 57.345 0.121 0.000 1.187 67 W CB 0.450 29.944 29.460 0.056 0.000 1.403 67 W HN 0.460 nan 8.180 nan 0.000 0.556 68 D N 3.557 124.148 120.400 0.318 0.000 2.336 68 D HA 0.268 5.054 4.640 0.245 0.000 0.249 68 D C -1.349 175.144 176.300 0.321 0.000 1.213 68 D CA -2.258 51.846 54.000 0.174 0.000 0.870 68 D CB 1.626 42.511 40.800 0.142 0.000 1.076 68 D HN 0.108 nan 8.370 nan 0.000 0.483 69 P HA -0.131 nan 4.420 nan 0.000 0.217 69 P C 0.750 178.182 177.300 0.219 0.000 1.148 69 P CA 1.078 64.300 63.100 0.204 0.000 0.828 69 P CB 0.197 31.800 31.700 -0.162 0.000 0.783 70 N N -0.865 117.898 118.700 0.104 0.000 2.223 70 N HA -0.154 4.733 4.740 0.245 0.000 0.185 70 N C 1.485 177.016 175.510 0.035 0.000 1.016 70 N CA 0.687 53.771 53.050 0.057 0.000 0.863 70 N CB -0.281 38.214 38.487 0.015 0.000 0.983 70 N HN 0.114 nan 8.380 nan 0.000 0.429 71 E N -1.063 119.155 120.200 0.029 0.000 2.511 71 E HA -0.013 4.484 4.350 0.245 0.000 0.196 71 E C -0.519 175.775 176.600 -0.510 0.000 1.066 71 E CA 0.517 56.778 56.400 -0.232 0.000 0.871 71 E CB 0.213 29.727 29.700 -0.310 0.000 0.863 71 E HN 0.455 nan 8.360 nan 0.000 0.520 72 Y N -1.537 118.807 120.300 0.074 0.000 2.734 72 Y HA 0.299 4.997 4.550 0.245 0.000 0.251 72 Y C 0.767 176.695 175.900 0.046 0.000 1.049 72 Y CA -0.240 57.883 58.100 0.038 0.000 1.103 72 Y CB 1.195 39.659 38.460 0.007 0.000 1.201 72 Y HN 0.014 nan 8.280 nan 0.000 0.618 73 G N 1.622 110.497 108.800 0.124 0.000 2.295 73 G HA2 -0.364 3.743 3.960 0.245 0.000 0.287 73 G HA3 -0.364 3.743 3.960 0.245 0.000 0.287 73 G C 0.405 175.371 174.900 0.109 0.000 1.055 73 G CA 0.611 45.771 45.100 0.100 0.000 0.922 73 G HN 0.614 nan 8.290 nan 0.000 0.503 74 N N -2.257 116.515 118.700 0.120 0.000 2.800 74 N HA -0.180 4.707 4.740 0.245 0.000 0.250 74 N C 0.564 176.154 175.510 0.135 0.000 1.078 74 N CA 1.433 54.540 53.050 0.096 0.000 0.804 74 N CB -1.157 37.360 38.487 0.051 0.000 1.135 74 N HN 0.721 nan 8.380 nan 0.000 0.565 75 I N 1.715 122.419 120.570 0.225 0.000 2.517 75 I HA -0.013 4.304 4.170 0.245 0.000 0.285 75 I C 1.919 178.301 176.117 0.442 0.000 1.106 75 I CA 0.499 61.966 61.300 0.278 0.000 1.402 75 I CB 0.877 39.010 38.000 0.221 0.000 1.399 75 I HN 0.167 nan 8.210 nan 0.000 0.535 76 T N 0.618 115.367 114.554 0.325 0.000 3.023 76 T HA 0.132 4.629 4.350 0.245 0.000 0.249 76 T C 0.210 175.149 174.700 0.398 0.000 1.050 76 T CA -0.132 62.124 62.100 0.261 0.000 1.088 76 T CB 0.155 69.090 68.868 0.112 0.000 0.946 76 T HN 0.679 nan 8.240 nan 0.000 0.480 77 D N 0.471 121.120 120.400 0.415 0.000 2.599 77 D HA 0.496 5.283 4.640 0.245 0.000 0.252 77 D C -0.986 175.496 176.300 0.304 0.000 1.232 77 D CA -0.847 53.346 54.000 0.322 0.000 0.819 77 D CB 1.770 42.627 40.800 0.095 0.000 1.401 77 D HN 0.358 nan 8.370 nan 0.000 0.429 78 F N -1.699 118.339 119.950 0.147 0.000 2.869 78 F HA 0.815 5.489 4.527 0.244 0.000 0.325 78 F C -1.416 174.411 175.800 0.045 0.000 1.184 78 F CA -1.208 56.816 58.000 0.039 0.000 0.951 78 F CB 1.039 39.996 39.000 -0.072 0.000 1.421 78 F HN 0.146 nan 8.300 nan 0.000 0.501 79 R N 0.356 121.087 120.500 0.384 0.000 2.562 79 R HA 0.702 5.189 4.340 0.245 0.000 0.298 79 R C -1.006 175.532 176.300 0.396 0.000 0.961 79 R CA -0.662 55.589 56.100 0.252 0.000 0.881 79 R CB 1.777 32.164 30.300 0.145 0.000 1.159 79 R HN 0.917 nan 8.270 nan 0.000 0.450 80 T N 0.166 114.899 114.554 0.299 0.000 2.906 80 T HA 0.381 4.878 4.350 0.245 0.000 0.295 80 T C -0.641 174.133 174.700 0.123 0.000 1.061 80 T CA -0.541 61.733 62.100 0.291 0.000 1.000 80 T CB 1.190 70.345 68.868 0.478 0.000 1.103 80 T HN 0.508 nan 8.240 nan 0.000 0.486 81 S N 2.281 118.020 115.700 0.064 0.000 2.560 81 S HA 0.360 4.976 4.470 0.245 0.000 0.284 81 S C 1.622 176.184 174.600 -0.063 0.000 1.327 81 S CA 0.126 58.327 58.200 0.002 0.000 1.055 81 S CB 0.311 63.503 63.200 -0.014 0.000 0.868 81 S HN 0.921 nan 8.310 nan 0.000 0.506 82 A N 4.099 126.837 122.820 -0.137 0.000 2.172 82 A HA 0.238 4.705 4.320 0.245 0.000 0.216 82 A C 2.116 179.575 177.584 -0.208 0.000 1.154 82 A CA 1.327 53.176 52.037 -0.313 0.000 0.701 82 A CB -0.910 17.686 19.000 -0.673 0.000 0.789 82 A HN 1.227 nan 8.150 nan 0.000 0.465 83 A N -0.646 122.099 122.820 -0.126 0.000 2.178 83 A HA 0.074 4.541 4.320 0.245 0.000 0.211 83 A C 1.344 178.865 177.584 -0.104 0.000 1.157 83 A CA 1.146 53.124 52.037 -0.099 0.000 0.780 83 A CB -0.132 18.828 19.000 -0.066 0.000 0.828 83 A HN 0.349 nan 8.150 nan 0.000 0.476 84 D N -0.223 120.095 120.400 -0.137 0.000 2.333 84 D HA 0.153 4.940 4.640 0.245 0.000 0.208 84 D C 0.698 176.859 176.300 -0.232 0.000 0.984 84 D CA 0.560 54.422 54.000 -0.230 0.000 0.873 84 D CB 0.142 40.729 40.800 -0.355 0.000 0.935 84 D HN 0.696 nan 8.370 nan 0.000 0.521 85 I N -4.444 116.074 120.570 -0.087 0.000 3.002 85 I HA 0.481 4.797 4.170 0.245 0.000 0.310 85 I C -0.545 175.672 176.117 0.167 0.000 1.087 85 I CA -1.540 59.810 61.300 0.082 0.000 1.017 85 I CB 1.616 39.735 38.000 0.198 0.000 1.226 85 I HN -0.242 nan 8.210 nan 0.000 0.443 86 W N 4.104 125.484 121.300 0.134 0.000 2.223 86 W HA 0.457 5.261 4.660 0.241 0.000 0.334 86 W C -0.258 176.313 176.519 0.088 0.000 1.334 86 W CA 0.827 58.247 57.345 0.125 0.000 1.246 86 W CB 0.748 30.359 29.460 0.252 0.000 1.184 86 W HN 0.789 nan 8.180 nan 0.000 0.563 87 T N 4.704 118.777 114.554 -0.803 0.000 2.906 87 T HA 0.549 5.046 4.350 0.245 0.000 0.295 87 T C -2.626 170.971 174.700 -1.839 0.000 1.075 87 T CA -2.195 59.272 62.100 -1.056 0.000 1.005 87 T CB 1.665 70.251 68.868 -0.470 0.000 1.136 87 T HN 0.311 nan 8.240 nan 0.000 0.498 88 P HA 0.191 nan 4.420 nan 0.000 0.271 88 P C -0.279 176.774 177.300 -0.412 0.000 1.218 88 P CA -0.102 62.441 63.100 -0.929 0.000 0.780 88 P CB 0.533 31.954 31.700 -0.465 0.000 0.901 89 D N 2.546 122.857 120.400 -0.149 0.000 3.060 89 D HA 0.045 4.832 4.640 0.245 0.000 0.245 89 D C 0.274 176.655 176.300 0.135 0.000 1.274 89 D CA -0.360 53.648 54.000 0.013 0.000 0.864 89 D CB -0.438 40.430 40.800 0.113 0.000 1.073 89 D HN 0.077 nan 8.370 nan 0.000 0.473 90 I N 1.482 122.119 120.570 0.111 0.000 2.668 90 I HA 0.049 4.366 4.170 0.245 0.000 0.285 90 I C 0.562 176.812 176.117 0.221 0.000 1.168 90 I CA 0.453 61.866 61.300 0.188 0.000 1.424 90 I CB -0.170 37.928 38.000 0.162 0.000 1.377 90 I HN 0.012 nan 8.210 nan 0.000 0.560 91 T N 4.747 119.451 114.554 0.251 0.000 2.909 91 T HA 0.625 5.122 4.350 0.245 0.000 0.299 91 T C -0.054 174.653 174.700 0.012 0.000 1.073 91 T CA -0.685 61.523 62.100 0.179 0.000 0.999 91 T CB 2.031 71.004 68.868 0.175 0.000 1.098 91 T HN 0.682 nan 8.240 nan 0.000 0.477 92 A N 1.366 124.076 122.820 -0.184 0.000 2.454 92 A HA 0.430 4.897 4.320 0.245 0.000 0.260 92 A C 0.203 177.728 177.584 -0.099 0.000 1.106 92 A CA -0.148 51.531 52.037 -0.597 0.000 0.780 92 A CB -0.185 18.451 19.000 -0.606 0.000 1.044 92 A HN 0.882 nan 8.150 nan 0.000 0.498 93 Y N 1.556 121.754 120.300 -0.171 0.000 2.544 93 Y HA 0.029 4.740 4.550 0.269 0.000 0.286 93 Y C 1.721 177.642 175.900 0.036 0.000 1.141 93 Y CA 0.729 58.859 58.100 0.051 0.000 1.299 93 Y CB -0.084 38.416 38.460 0.067 0.000 1.030 93 Y HN 0.734 nan 8.280 nan 0.000 0.543 94 S N -1.821 113.943 115.700 0.107 0.000 2.977 94 S HA 0.199 4.816 4.470 0.245 0.000 0.250 94 S C 0.225 174.897 174.600 0.120 0.000 1.005 94 S CA -0.452 57.818 58.200 0.116 0.000 1.081 94 S CB -0.586 62.695 63.200 0.134 0.000 1.018 94 S HN 0.153 nan 8.310 nan 0.000 0.539 95 S N 1.545 117.287 115.700 0.069 0.000 2.576 95 S HA 0.324 4.940 4.470 0.245 0.000 0.272 95 S C 1.069 175.713 174.600 0.073 0.000 1.352 95 S CA 0.481 58.736 58.200 0.091 0.000 1.021 95 S CB 0.833 64.057 63.200 0.039 0.000 0.887 95 S HN 0.694 nan 8.310 nan 0.000 0.542 96 T N -0.999 113.596 114.554 0.069 0.000 2.975 96 T HA 0.415 4.912 4.350 0.245 0.000 0.257 96 T C 0.364 175.077 174.700 0.021 0.000 1.003 96 T CA -0.430 61.691 62.100 0.036 0.000 0.932 96 T CB -0.034 68.846 68.868 0.020 0.000 1.087 96 T HN 0.620 nan 8.240 nan 0.000 0.512 97 R N 1.145 121.662 120.500 0.027 0.000 2.740 97 R HA 0.640 5.127 4.340 0.245 0.000 0.273 97 R C -3.101 173.206 176.300 0.012 0.000 0.998 97 R CA -1.961 54.148 56.100 0.015 0.000 0.900 97 R CB 1.223 31.534 30.300 0.019 0.000 1.223 97 R HN 0.038 nan 8.270 nan 0.000 0.466 98 P HA -0.040 nan 4.420 nan 0.000 0.265 98 P C -0.654 176.653 177.300 0.013 0.000 1.193 98 P CA -0.264 62.831 63.100 -0.007 0.000 0.765 98 P CB 0.545 32.236 31.700 -0.014 0.000 0.823 99 V N 3.786 123.714 119.914 0.023 0.000 2.763 99 V HA -0.029 4.238 4.120 0.245 0.000 0.306 99 V C 0.070 176.175 176.094 0.018 0.000 1.059 99 V CA 0.468 62.794 62.300 0.043 0.000 1.138 99 V CB 0.180 32.052 31.823 0.082 0.000 0.940 99 V HN 0.457 nan 8.190 nan 0.000 0.489 100 Q N 4.492 124.295 119.800 0.004 0.000 2.322 100 Q HA 0.495 4.982 4.340 0.245 0.000 0.265 100 Q C -1.028 174.954 176.000 -0.029 0.000 0.985 100 Q CA -0.677 55.120 55.803 -0.010 0.000 0.849 100 Q CB 2.231 30.961 28.738 -0.012 0.000 1.274 100 Q HN 0.656 nan 8.270 nan 0.000 0.449 101 V N 4.952 124.855 119.914 -0.017 0.000 2.432 101 V HA 0.122 4.388 4.120 0.245 0.000 0.275 101 V C 0.769 176.845 176.094 -0.030 0.000 1.043 101 V CA 0.062 62.348 62.300 -0.023 0.000 0.925 101 V CB 0.941 32.770 31.823 0.009 0.000 0.985 101 V HN 0.783 nan 8.190 nan 0.000 0.466 102 L N 3.621 124.816 121.223 -0.047 0.000 2.590 102 L HA 0.226 4.713 4.340 0.245 0.000 0.227 102 L C 0.953 177.794 176.870 -0.047 0.000 1.099 102 L CA 0.233 55.047 54.840 -0.042 0.000 0.872 102 L CB 0.289 42.324 42.059 -0.039 0.000 1.088 102 L HN 0.750 nan 8.230 nan 0.000 0.479 103 S N -1.104 114.560 115.700 -0.059 0.000 2.600 103 S HA 0.692 5.309 4.470 0.245 0.000 0.300 103 S C -2.759 171.829 174.600 -0.020 0.000 1.087 103 S CA -1.518 56.641 58.200 -0.069 0.000 0.965 103 S CB 1.570 64.686 63.200 -0.140 0.000 1.089 103 S HN -0.218 nan 8.310 nan 0.000 0.496 104 P HA 0.208 nan 4.420 nan 0.000 0.268 104 P C -0.731 176.627 177.300 0.096 0.000 1.204 104 P CA -0.201 62.919 63.100 0.034 0.000 0.768 104 P CB 0.232 31.946 31.700 0.024 0.000 0.842 105 Q N 2.794 122.672 119.800 0.130 0.000 3.026 105 Q HA 0.273 4.760 4.340 0.245 0.000 0.258 105 Q C -0.175 175.941 176.000 0.194 0.000 1.388 105 Q CA 0.397 56.348 55.803 0.247 0.000 1.000 105 Q CB -0.512 28.329 28.738 0.171 0.000 1.634 105 Q HN 0.493 nan 8.270 nan 0.000 0.571 106 I N 0.304 121.035 120.570 0.268 0.000 2.533 106 I HA 0.583 4.900 4.170 0.245 0.000 0.290 106 I C -0.436 175.815 176.117 0.222 0.000 1.056 106 I CA -1.050 60.343 61.300 0.155 0.000 1.057 106 I CB 2.118 40.181 38.000 0.105 0.000 1.240 106 I HN 0.187 nan 8.210 nan 0.000 0.423 107 A N 5.462 128.344 122.820 0.103 0.000 2.337 107 A HA 0.847 5.314 4.320 0.245 0.000 0.331 107 A C -0.733 176.854 177.584 0.005 0.000 1.137 107 A CA -0.580 51.511 52.037 0.091 0.000 0.807 107 A CB 1.506 20.488 19.000 -0.031 0.000 1.250 107 A HN 0.425 nan 8.150 nan 0.000 0.468 108 V N 1.733 121.613 119.914 -0.056 0.000 2.427 108 V HA 0.450 4.717 4.120 0.245 0.000 0.286 108 V C -0.330 175.605 176.094 -0.264 0.000 1.034 108 V CA -0.335 61.883 62.300 -0.138 0.000 0.893 108 V CB 1.285 33.047 31.823 -0.101 0.000 0.982 108 V HN 0.606 nan 8.190 nan 0.000 0.452 109 V N 3.873 123.532 119.914 -0.425 0.000 2.495 109 V HA 0.519 4.785 4.120 0.245 0.000 0.298 109 V C 0.184 176.081 176.094 -0.328 0.000 1.031 109 V CA -0.329 61.679 62.300 -0.487 0.000 0.871 109 V CB 2.003 33.329 31.823 -0.828 0.000 0.988 109 V HN 0.917 nan 8.190 nan 0.000 0.432 110 T N 2.020 116.425 114.554 -0.248 0.000 2.945 110 T HA 0.314 4.811 4.350 0.245 0.000 0.286 110 T C 1.104 175.437 174.700 -0.611 0.000 1.025 110 T CA -0.061 61.870 62.100 -0.282 0.000 1.039 110 T CB 1.194 69.877 68.868 -0.308 0.000 1.068 110 T HN 1.020 nan 8.240 nan 0.000 0.497 111 H N 0.827 119.271 119.070 -1.043 0.000 2.457 111 H HA -0.088 4.616 4.556 0.245 0.000 0.297 111 H C 1.489 176.285 175.328 -0.886 0.000 1.092 111 H CA 1.949 56.883 56.048 -1.855 0.000 1.309 111 H CB -0.098 28.733 29.762 -1.551 0.000 1.382 111 H HN 0.550 nan 8.280 nan 0.000 0.535 112 D N -0.045 119.697 120.400 -1.096 0.000 2.363 112 D HA 0.026 4.812 4.640 0.245 0.000 0.226 112 D C 1.716 177.796 176.300 -0.367 0.000 1.020 112 D CA 0.734 54.349 54.000 -0.641 0.000 0.892 112 D CB -0.513 39.924 40.800 -0.606 0.000 0.900 112 D HN 0.699 nan 8.370 nan 0.000 0.531 113 G N -0.073 108.520 108.800 -0.345 0.000 2.157 113 G HA2 -0.243 3.864 3.960 0.245 0.000 0.239 113 G HA3 -0.243 3.864 3.960 0.245 0.000 0.239 113 G C 0.228 174.998 174.900 -0.216 0.000 0.982 113 G CA 0.264 45.254 45.100 -0.184 0.000 0.650 113 G HN 0.737 nan 8.290 nan 0.000 0.527 114 S N -0.721 114.809 115.700 -0.283 0.000 2.586 114 S HA 0.765 5.382 4.470 0.245 0.000 0.274 114 S C 0.027 174.383 174.600 -0.408 0.000 1.281 114 S CA -0.412 57.596 58.200 -0.320 0.000 1.035 114 S CB 2.852 65.888 63.200 -0.274 0.000 0.962 114 S HN 1.018 nan 8.310 nan 0.000 0.512 115 V N 2.777 122.303 119.914 -0.647 0.000 2.555 115 V HA 0.624 4.890 4.120 0.245 0.000 0.302 115 V C -0.473 175.171 176.094 -0.749 0.000 1.038 115 V CA -0.702 61.121 62.300 -0.795 0.000 0.887 115 V CB 1.518 32.586 31.823 -1.259 0.000 0.991 115 V HN 0.983 nan 8.190 nan 0.000 0.434 116 M N 5.977 125.319 119.600 -0.430 0.000 2.142 116 M HA 0.684 5.311 4.480 0.245 0.000 0.299 116 M C -1.910 174.372 176.300 -0.029 0.000 0.960 116 M CA -0.370 54.796 55.300 -0.222 0.000 0.920 116 M CB 1.395 33.904 32.600 -0.151 0.000 1.541 116 M HN 0.570 nan 8.290 nan 0.000 0.429 117 F N 6.803 126.686 119.950 -0.112 0.000 2.539 117 F HA 0.720 5.392 4.527 0.241 0.000 0.318 117 F C -1.641 174.173 175.800 0.023 0.000 1.135 117 F CA -1.260 56.744 58.000 0.006 0.000 0.915 117 F CB 1.352 40.451 39.000 0.165 0.000 1.176 117 F HN 0.560 nan 8.300 nan 0.000 0.440 118 I N 8.211 128.527 120.570 -0.424 0.000 2.871 118 I HA 0.223 4.540 4.170 0.245 0.000 0.284 118 I C -2.538 173.277 176.117 -0.503 0.000 1.390 118 I CA -1.532 59.529 61.300 -0.399 0.000 0.958 118 I CB 1.028 38.906 38.000 -0.204 0.000 1.618 118 I HN 0.317 nan 8.210 nan 0.000 0.595 119 P HA 0.227 nan 4.420 nan 0.000 0.276 119 P C -0.201 176.970 177.300 -0.215 0.000 1.230 119 P CA -0.093 62.738 63.100 -0.448 0.000 0.776 119 P CB 1.527 32.956 31.700 -0.452 0.000 0.888 120 A N 4.195 126.912 122.820 -0.171 0.000 2.363 120 A HA 0.357 4.824 4.320 0.245 0.000 0.270 120 A C 0.104 177.616 177.584 -0.120 0.000 1.121 120 A CA -0.172 51.845 52.037 -0.033 0.000 0.800 120 A CB 0.136 19.132 19.000 -0.006 0.000 1.052 120 A HN 0.586 nan 8.150 nan 0.000 0.493 121 Q N 0.933 120.570 119.800 -0.272 0.000 2.389 121 Q HA 0.469 4.956 4.340 0.245 0.000 0.277 121 Q C -0.831 174.914 176.000 -0.424 0.000 1.082 121 Q CA -0.801 54.792 55.803 -0.349 0.000 0.810 121 Q CB 2.859 31.371 28.738 -0.377 0.000 1.374 121 Q HN 0.784 nan 8.270 nan 0.000 0.422 122 R N 1.783 122.161 120.500 -0.203 0.000 2.393 122 R HA 0.581 5.067 4.340 0.245 0.000 0.310 122 R C -1.623 174.671 176.300 -0.010 0.000 0.968 122 R CA -0.615 55.419 56.100 -0.109 0.000 0.867 122 R CB 0.888 31.161 30.300 -0.044 0.000 1.124 122 R HN 0.545 nan 8.270 nan 0.000 0.450 123 L N 2.480 123.767 121.223 0.107 0.000 2.385 123 L HA 0.433 4.919 4.340 0.245 0.000 0.273 123 L C -1.269 175.751 176.870 0.249 0.000 0.990 123 L CA -0.019 54.959 54.840 0.230 0.000 0.821 123 L CB 2.436 44.759 42.059 0.439 0.000 1.279 123 L HN 0.515 nan 8.230 nan 0.000 0.412 124 S N 5.139 120.950 115.700 0.184 0.000 2.442 124 S HA 0.777 5.394 4.470 0.245 0.000 0.297 124 S C -0.811 173.913 174.600 0.208 0.000 1.131 124 S CA -0.341 57.941 58.200 0.137 0.000 1.092 124 S CB 0.394 63.625 63.200 0.051 0.000 0.998 124 S HN 0.506 nan 8.310 nan 0.000 0.478 125 F N 0.237 120.191 119.950 0.006 0.000 2.664 125 F HA 0.681 5.353 4.527 0.242 0.000 0.317 125 F C -0.949 174.850 175.800 -0.002 0.000 1.108 125 F CA -1.657 56.339 58.000 -0.007 0.000 0.957 125 F CB 0.968 39.952 39.000 -0.027 0.000 1.365 125 F HN 0.267 nan 8.300 nan 0.000 0.475 126 M N 3.057 122.680 119.600 0.039 0.000 2.194 126 M HA 0.385 5.012 4.480 0.245 0.000 0.347 126 M C -0.851 175.375 176.300 -0.122 0.000 1.439 126 M CA -0.097 55.174 55.300 -0.049 0.000 1.131 126 M CB 0.515 33.152 32.600 0.062 0.000 1.733 126 M HN 0.710 nan 8.290 nan 0.000 0.467 127 c N 3.731 122.192 118.600 -0.231 0.000 2.832 127 c HA 0.314 5.031 4.570 0.245 0.000 0.383 127 c C -1.166 172.864 174.090 -0.100 0.000 1.046 127 c CA -0.918 55.301 56.329 -0.183 0.000 1.242 127 c CB 1.401 43.646 42.510 -0.441 0.000 1.693 127 c HN 0.875 nan 8.230 nan 0.000 0.497 128 D N 6.903 127.282 120.400 -0.035 0.000 2.365 128 D HA 0.327 5.114 4.640 0.245 0.000 0.237 128 D C -1.044 175.238 176.300 -0.029 0.000 1.190 128 D CA -1.780 52.203 54.000 -0.029 0.000 0.867 128 D CB 1.492 42.281 40.800 -0.019 0.000 1.050 128 D HN 0.555 nan 8.370 nan 0.000 0.491 129 P HA -0.014 nan 4.420 nan 0.000 0.245 129 P C 0.040 177.298 177.300 -0.071 0.000 1.212 129 P CA -0.081 63.001 63.100 -0.030 0.000 0.774 129 P CB -0.072 31.637 31.700 0.014 0.000 0.999 130 T N 0.913 115.436 114.554 -0.053 0.000 2.800 130 T HA 0.266 4.762 4.350 0.245 0.000 0.283 130 T C 1.498 176.149 174.700 -0.081 0.000 0.999 130 T CA 1.664 63.734 62.100 -0.050 0.000 1.176 130 T CB -0.243 68.604 68.868 -0.035 0.000 0.973 130 T HN 0.400 nan 8.240 nan 0.000 0.519 131 G N 2.318 111.075 108.800 -0.071 0.000 2.231 131 G HA2 -0.267 3.840 3.960 0.245 0.000 0.206 131 G HA3 -0.267 3.840 3.960 0.245 0.000 0.206 131 G C 1.071 175.908 174.900 -0.105 0.000 0.996 131 G CA 0.106 45.154 45.100 -0.086 0.000 0.645 131 G HN 0.666 nan 8.290 nan 0.000 0.498 132 V N 2.267 122.112 119.914 -0.116 0.000 2.594 132 V HA 0.004 4.271 4.120 0.245 0.000 0.253 132 V C 1.711 177.820 176.094 0.026 0.000 1.069 132 V CA 2.714 64.962 62.300 -0.086 0.000 1.082 132 V CB -0.198 31.624 31.823 -0.002 0.000 0.680 132 V HN 0.649 nan 8.190 nan 0.000 0.469 133 D N 0.063 120.477 120.400 0.023 0.000 2.889 133 D HA 0.192 4.979 4.640 0.245 0.000 0.243 133 D C 0.248 176.551 176.300 0.005 0.000 1.270 133 D CA 0.571 54.589 54.000 0.029 0.000 0.838 133 D CB 0.055 40.874 40.800 0.032 0.000 1.040 133 D HN 0.544 nan 8.370 nan 0.000 0.480 134 S N -1.923 113.772 115.700 -0.007 0.000 2.671 134 S HA 0.344 4.961 4.470 0.245 0.000 0.277 134 S C 0.647 175.238 174.600 -0.016 0.000 1.165 134 S CA -0.783 57.408 58.200 -0.014 0.000 0.822 134 S CB 2.041 65.227 63.200 -0.024 0.000 1.150 134 S HN -0.074 nan 8.310 nan 0.000 0.479 135 E N 0.374 120.565 120.200 -0.015 0.000 2.072 135 E HA -0.102 4.395 4.350 0.245 0.000 0.191 135 E C 1.650 178.237 176.600 -0.022 0.000 0.985 135 E CA 1.285 57.677 56.400 -0.013 0.000 0.801 135 E CB -0.090 29.603 29.700 -0.010 0.000 0.750 135 E HN 0.745 nan 8.360 nan 0.000 0.452 136 E N -0.500 119.681 120.200 -0.031 0.000 2.285 136 E HA 0.009 4.506 4.350 0.245 0.000 0.194 136 E C 0.520 177.080 176.600 -0.066 0.000 0.997 136 E CA 0.458 56.834 56.400 -0.040 0.000 0.845 136 E CB 0.141 29.819 29.700 -0.037 0.000 0.782 136 E HN 0.327 nan 8.360 nan 0.000 0.491 137 G N 0.127 108.875 108.800 -0.087 0.000 2.795 137 G HA2 -0.138 3.969 3.960 0.245 0.000 0.664 137 G HA3 -0.138 3.969 3.960 0.245 0.000 0.664 137 G C -0.345 174.408 174.900 -0.243 0.000 1.381 137 G CA -0.440 44.564 45.100 -0.160 0.000 0.853 137 G HN 0.438 nan 8.290 nan 0.000 0.545 138 A N -0.269 122.270 122.820 -0.468 0.000 2.293 138 A HA 0.894 5.361 4.320 0.245 0.000 0.302 138 A C 0.551 177.843 177.584 -0.486 0.000 1.119 138 A CA 0.738 52.469 52.037 -0.510 0.000 0.823 138 A CB 1.063 19.657 19.000 -0.678 0.000 1.097 138 A HN 1.626 nan 8.150 nan 0.000 0.491 139 T N 0.720 115.146 114.554 -0.213 0.000 2.824 139 T HA 0.555 5.052 4.350 0.245 0.000 0.282 139 T C -0.822 173.923 174.700 0.076 0.000 0.993 139 T CA -0.213 61.862 62.100 -0.041 0.000 0.967 139 T CB 0.815 69.674 68.868 -0.015 0.000 0.960 139 T HN 0.731 nan 8.240 nan 0.000 0.441 140 c N 2.174 120.908 118.600 0.223 0.000 2.898 140 c HA 0.980 5.697 4.570 0.245 0.000 0.304 140 c C -0.266 173.971 174.090 0.244 0.000 1.237 140 c CA -0.626 55.868 56.329 0.275 0.000 1.529 140 c CB 1.341 44.093 42.510 0.403 0.000 2.021 140 c HN 1.091 nan 8.230 nan 0.000 0.474 141 A N 0.989 123.946 122.820 0.227 0.000 2.475 141 A HA 0.914 5.381 4.320 0.245 0.000 0.301 141 A C -1.463 176.126 177.584 0.009 0.000 1.059 141 A CA -0.498 51.584 52.037 0.075 0.000 0.710 141 A CB 1.680 20.708 19.000 0.047 0.000 1.288 141 A HN 1.503 nan 8.150 nan 0.000 0.408 142 V N 1.661 121.453 119.914 -0.203 0.000 2.851 142 V HA 0.557 4.824 4.120 0.245 0.000 0.307 142 V C -1.123 174.817 176.094 -0.257 0.000 1.129 142 V CA -0.730 61.379 62.300 -0.319 0.000 0.932 142 V CB 1.990 33.328 31.823 -0.809 0.000 1.024 142 V HN 0.928 nan 8.190 nan 0.000 0.426 143 K N 5.465 125.725 120.400 -0.234 0.000 2.143 143 K HA 0.619 5.086 4.320 0.245 0.000 0.272 143 K C -1.422 174.840 176.600 -0.565 0.000 1.001 143 K CA -0.047 56.108 56.287 -0.219 0.000 0.915 143 K CB 1.386 33.838 32.500 -0.080 0.000 1.047 143 K HN 0.567 nan 8.250 nan 0.000 0.458 144 F N 0.532 120.256 119.950 -0.376 0.000 2.507 144 F HA 0.605 5.283 4.527 0.251 0.000 0.325 144 F C 0.727 176.304 175.800 -0.372 0.000 1.116 144 F CA -0.424 57.366 58.000 -0.349 0.000 0.930 144 F CB 2.425 41.410 39.000 -0.026 0.000 1.146 144 F HN 0.636 nan 8.300 nan 0.000 0.447 145 G N 0.402 109.055 108.800 -0.245 0.000 2.550 145 G HA2 0.380 4.487 3.960 0.245 0.000 0.293 145 G HA3 0.380 4.487 3.960 0.245 0.000 0.293 145 G C -1.614 173.467 174.900 0.302 0.000 1.402 145 G CA -0.897 44.243 45.100 0.066 0.000 0.784 145 G HN 0.578 nan 8.290 nan 0.000 0.482 146 S N -0.482 115.429 115.700 0.351 0.000 2.549 146 S HA 0.106 4.723 4.470 0.245 0.000 0.283 146 S C 0.966 175.863 174.600 0.494 0.000 1.320 146 S CA -0.100 58.340 58.200 0.400 0.000 1.058 146 S CB 0.273 63.708 63.200 0.392 0.000 0.882 146 S HN 0.576 nan 8.310 nan 0.000 0.498 147 W N 4.403 125.841 121.300 0.230 0.000 2.453 147 W HA 0.001 4.623 4.660 -0.063 0.000 0.289 147 W C 1.278 177.828 176.519 0.052 0.000 1.215 147 W CA 1.398 58.828 57.345 0.143 0.000 1.297 147 W CB 0.100 29.613 29.460 0.088 0.000 1.113 147 W HN 0.729 nan 8.180 nan 0.000 0.551 148 V N -3.238 116.755 119.914 0.132 0.000 3.477 148 V HA 0.273 4.540 4.120 0.245 0.000 0.297 148 V C -0.848 175.144 176.094 -0.168 0.000 1.433 148 V CA -0.138 62.095 62.300 -0.112 0.000 1.052 148 V CB -0.805 30.906 31.823 -0.187 0.000 0.895 148 V HN -0.041 nan 8.190 nan 0.000 0.438 149 Y N 2.208 122.594 120.300 0.144 0.000 2.341 149 Y HA 0.718 5.427 4.550 0.264 0.000 0.338 149 Y C 0.964 176.931 175.900 0.112 0.000 0.965 149 Y CA -0.492 57.686 58.100 0.131 0.000 1.108 149 Y CB 1.856 40.410 38.460 0.158 0.000 1.180 149 Y HN 0.293 nan 8.280 nan 0.000 0.458 150 S N 0.760 116.577 115.700 0.195 0.000 2.606 150 S HA 0.190 4.807 4.470 0.245 0.000 0.257 150 S C 1.519 176.080 174.600 -0.066 0.000 1.327 150 S CA -0.138 57.973 58.200 -0.148 0.000 0.984 150 S CB 0.847 63.780 63.200 -0.445 0.000 0.941 150 S HN 0.948 nan 8.310 nan 0.000 0.576 151 G N -0.433 108.230 108.800 -0.229 0.000 2.559 151 G HA2 -0.027 4.080 3.960 0.245 0.000 0.216 151 G HA3 -0.027 4.080 3.960 0.245 0.000 0.216 151 G C 0.722 175.708 174.900 0.143 0.000 1.126 151 G CA 0.120 45.194 45.100 -0.043 0.000 0.778 151 G HN 0.610 nan 8.290 nan 0.000 0.543 152 F N 0.576 120.470 119.950 -0.093 0.000 2.512 152 F HA 0.218 4.893 4.527 0.246 0.000 0.296 152 F C 2.299 178.084 175.800 -0.025 0.000 1.110 152 F CA 0.350 58.321 58.000 -0.048 0.000 1.446 152 F CB 0.161 39.132 39.000 -0.048 0.000 1.092 152 F HN 0.224 nan 8.300 nan 0.000 0.554 153 E N -0.432 119.874 120.200 0.176 0.000 2.134 153 E HA 0.198 4.695 4.350 0.245 0.000 0.194 153 E C 0.350 176.931 176.600 -0.032 0.000 0.937 153 E CA 0.388 56.822 56.400 0.058 0.000 0.874 153 E CB 0.429 30.204 29.700 0.125 0.000 0.853 153 E HN 0.037 nan 8.360 nan 0.000 0.471 154 I N 2.507 123.085 120.570 0.013 0.000 2.307 154 I HA 0.097 4.414 4.170 0.245 0.000 0.287 154 I C -0.637 175.526 176.117 0.078 0.000 1.054 154 I CA -0.476 60.841 61.300 0.029 0.000 1.218 154 I CB 0.845 38.891 38.000 0.077 0.000 1.398 154 I HN 0.017 nan 8.210 nan 0.000 0.475 155 D N 7.852 128.294 120.400 0.069 0.000 2.455 155 D HA 0.105 4.892 4.640 0.245 0.000 0.234 155 D C -0.236 176.113 176.300 0.081 0.000 1.224 155 D CA -0.035 54.011 54.000 0.078 0.000 0.999 155 D CB 0.376 41.217 40.800 0.068 0.000 1.072 155 D HN 0.343 nan 8.370 nan 0.000 0.514 156 L N 3.617 124.893 121.223 0.088 0.000 2.367 156 L HA 0.285 4.772 4.340 0.245 0.000 0.275 156 L C 0.079 176.994 176.870 0.074 0.000 1.129 156 L CA -0.021 54.873 54.840 0.090 0.000 0.839 156 L CB 0.543 42.665 42.059 0.106 0.000 1.133 156 L HN 0.392 nan 8.230 nan 0.000 0.453 157 K N 2.816 123.255 120.400 0.066 0.000 2.512 157 K HA 0.541 5.007 4.320 0.245 0.000 0.263 157 K C -1.110 175.513 176.600 0.037 0.000 0.966 157 K CA -0.587 55.731 56.287 0.051 0.000 0.851 157 K CB 2.243 34.773 32.500 0.049 0.000 1.395 157 K HN 0.626 nan 8.250 nan 0.000 0.440 158 T N -1.187 113.385 114.554 0.030 0.000 2.940 158 T HA 0.342 4.838 4.350 0.245 0.000 0.288 158 T C 0.050 174.758 174.700 0.014 0.000 1.033 158 T CA -0.655 61.455 62.100 0.017 0.000 1.033 158 T CB 1.475 70.356 68.868 0.023 0.000 1.079 158 T HN 0.491 nan 8.240 nan 0.000 0.496 159 D N 0.078 120.481 120.400 0.005 0.000 2.355 159 D HA 0.180 4.967 4.640 0.245 0.000 0.206 159 D C 0.469 176.773 176.300 0.006 0.000 1.010 159 D CA 0.766 54.768 54.000 0.005 0.000 0.875 159 D CB 0.798 41.596 40.800 -0.002 0.000 0.966 159 D HN 0.702 nan 8.370 nan 0.000 0.512 160 T N -0.684 113.875 114.554 0.008 0.000 2.956 160 T HA 0.099 4.596 4.350 0.245 0.000 0.312 160 T C 0.193 174.902 174.700 0.015 0.000 1.151 160 T CA -0.669 61.437 62.100 0.010 0.000 1.024 160 T CB 1.763 70.636 68.868 0.008 0.000 1.140 160 T HN -0.360 nan 8.240 nan 0.000 0.473 161 D N 1.623 122.032 120.400 0.014 0.000 2.172 161 D HA -0.074 4.713 4.640 0.245 0.000 0.196 161 D C 0.520 176.827 176.300 0.012 0.000 0.999 161 D CA 1.502 55.510 54.000 0.014 0.000 0.856 161 D CB 0.365 41.171 40.800 0.010 0.000 0.934 161 D HN 0.499 nan 8.370 nan 0.000 0.453 162 Q N 0.472 120.278 119.800 0.011 0.000 2.274 162 Q HA 0.254 4.741 4.340 0.245 0.000 0.256 162 Q C -0.252 175.757 176.000 0.014 0.000 0.927 162 Q CA -0.495 55.313 55.803 0.007 0.000 0.939 162 Q CB 2.006 30.748 28.738 0.006 0.000 1.201 162 Q HN -0.083 nan 8.270 nan 0.000 0.426 163 V N 2.663 122.582 119.914 0.009 0.000 2.655 163 V HA -0.058 4.209 4.120 0.245 0.000 0.300 163 V C 0.641 176.747 176.094 0.020 0.000 1.044 163 V CA -0.118 62.195 62.300 0.021 0.000 1.095 163 V CB 0.668 32.483 31.823 -0.012 0.000 0.952 163 V HN 0.640 nan 8.190 nan 0.000 0.485 164 D N 4.097 124.518 120.400 0.035 0.000 2.371 164 D HA 0.141 4.928 4.640 0.245 0.000 0.256 164 D C 0.399 176.721 176.300 0.037 0.000 1.193 164 D CA 0.242 54.262 54.000 0.032 0.000 0.881 164 D CB 1.013 41.836 40.800 0.037 0.000 1.143 164 D HN 0.478 nan 8.370 nan 0.000 0.473 165 L N 2.798 124.042 121.223 0.035 0.000 2.857 165 L HA 0.017 4.504 4.340 0.245 0.000 0.249 165 L C 2.076 178.997 176.870 0.085 0.000 1.172 165 L CA -0.125 54.750 54.840 0.058 0.000 0.980 165 L CB 0.182 42.242 42.059 0.002 0.000 1.299 165 L HN 0.308 nan 8.230 nan 0.000 0.535 166 S N -0.840 114.898 115.700 0.062 0.000 2.442 166 S HA -0.109 4.508 4.470 0.245 0.000 0.236 166 S C 1.400 176.045 174.600 0.074 0.000 1.007 166 S CA 0.942 59.179 58.200 0.062 0.000 0.965 166 S CB -0.266 62.963 63.200 0.047 0.000 0.773 166 S HN 0.464 nan 8.310 nan 0.000 0.504 167 S N -0.534 115.212 115.700 0.076 0.000 2.711 167 S HA 0.331 4.948 4.470 0.245 0.000 0.247 167 S C -0.411 174.240 174.600 0.085 0.000 1.079 167 S CA -0.880 57.361 58.200 0.069 0.000 1.050 167 S CB -0.722 62.503 63.200 0.042 0.000 0.885 167 S HN 0.437 nan 8.310 nan 0.000 0.498 168 Y N 2.955 123.266 120.300 0.019 0.000 2.526 168 Y HA 0.289 4.985 4.550 0.244 0.000 0.330 168 Y C 0.239 176.202 175.900 0.104 0.000 1.156 168 Y CA -0.952 57.175 58.100 0.046 0.000 1.419 168 Y CB 0.168 38.648 38.460 0.033 0.000 1.250 168 Y HN 0.466 nan 8.280 nan 0.000 0.540 169 Y N 6.365 126.324 120.300 -0.569 0.000 2.745 169 Y HA 0.141 4.838 4.550 0.245 0.000 0.335 169 Y C 0.947 176.736 175.900 -0.184 0.000 1.212 169 Y CA -0.242 57.648 58.100 -0.350 0.000 1.535 169 Y CB 0.467 38.699 38.460 -0.381 0.000 1.220 169 Y HN 0.796 nan 8.280 nan 0.000 0.531 170 A N 3.609 126.262 122.820 -0.278 0.000 2.067 170 A HA -0.069 4.397 4.320 0.245 0.000 0.219 170 A C 1.707 179.031 177.584 -0.435 0.000 1.158 170 A CA 1.554 53.452 52.037 -0.232 0.000 0.661 170 A CB -0.291 18.650 19.000 -0.099 0.000 0.801 170 A HN 0.636 nan 8.150 nan 0.000 0.452 171 S N -0.254 114.831 115.700 -1.026 0.000 2.601 171 S HA 0.220 4.837 4.470 0.245 0.000 0.244 171 S C 0.527 174.703 174.600 -0.706 0.000 1.001 171 S CA -0.058 57.681 58.200 -0.768 0.000 0.984 171 S CB -0.055 62.828 63.200 -0.530 0.000 0.842 171 S HN 0.485 nan 8.310 nan 0.000 0.474 172 S N 1.794 117.121 115.700 -0.622 0.000 2.573 172 S HA 0.102 4.719 4.470 0.245 0.000 0.277 172 S C 1.415 175.978 174.600 -0.062 0.000 1.346 172 S CA -0.238 57.895 58.200 -0.112 0.000 1.034 172 S CB 0.415 63.627 63.200 0.021 0.000 0.879 172 S HN 0.176 nan 8.310 nan 0.000 0.528 173 K N 2.093 122.450 120.400 -0.071 0.000 2.280 173 K HA -0.043 4.424 4.320 0.245 0.000 0.202 173 K C -0.376 175.910 176.600 -0.523 0.000 1.047 173 K CA 1.228 57.303 56.287 -0.354 0.000 0.942 173 K CB -0.281 31.885 32.500 -0.556 0.000 0.739 173 K HN 0.654 nan 8.250 nan 0.000 0.457 174 Y N 0.915 121.307 120.300 0.154 0.000 2.376 174 Y HA 0.203 4.901 4.550 0.246 0.000 0.340 174 Y C 0.286 176.340 175.900 0.255 0.000 0.965 174 Y CA -1.508 56.722 58.100 0.217 0.000 1.078 174 Y CB 1.343 39.958 38.460 0.260 0.000 1.193 174 Y HN -0.023 nan 8.280 nan 0.000 0.452 175 E N 2.816 123.200 120.200 0.307 0.000 2.248 175 E HA 0.626 5.123 4.350 0.245 0.000 0.272 175 E C -1.311 175.348 176.600 0.097 0.000 1.008 175 E CA -0.780 55.728 56.400 0.181 0.000 0.856 175 E CB 1.316 31.078 29.700 0.103 0.000 1.120 175 E HN 0.574 nan 8.360 nan 0.000 0.397 176 I N 3.333 123.822 120.570 -0.135 0.000 2.342 176 I HA 0.096 4.413 4.170 0.245 0.000 0.291 176 I C 0.743 176.824 176.117 -0.059 0.000 1.010 176 I CA -0.369 60.844 61.300 -0.145 0.000 1.308 176 I CB 0.994 38.764 38.000 -0.385 0.000 1.400 176 I HN 0.613 nan 8.210 nan 0.000 0.488 177 L N 3.831 125.055 121.223 0.001 0.000 2.253 177 L HA 0.210 4.696 4.340 0.245 0.000 0.205 177 L C 0.550 177.410 176.870 -0.017 0.000 1.078 177 L CA 0.394 55.230 54.840 -0.006 0.000 0.805 177 L CB -0.238 41.822 42.059 0.002 0.000 0.963 177 L HN 0.820 nan 8.230 nan 0.000 0.459 178 S N -0.954 114.739 115.700 -0.011 0.000 2.547 178 S HA 0.777 5.394 4.470 0.245 0.000 0.270 178 S C -0.977 173.610 174.600 -0.022 0.000 1.150 178 S CA -0.509 57.679 58.200 -0.020 0.000 0.850 178 S CB 2.384 65.579 63.200 -0.009 0.000 1.118 178 S HN 0.064 nan 8.310 nan 0.000 0.461 179 A N 1.777 124.575 122.820 -0.036 0.000 2.499 179 A HA 0.794 5.261 4.320 0.245 0.000 0.280 179 A C -0.135 177.425 177.584 -0.039 0.000 1.135 179 A CA -0.379 51.630 52.037 -0.047 0.000 0.744 179 A CB 0.712 19.668 19.000 -0.073 0.000 1.213 179 A HN 1.542 nan 8.150 nan 0.000 0.434 180 T N -0.069 114.462 114.554 -0.037 0.000 2.912 180 T HA 0.719 5.216 4.350 0.245 0.000 0.288 180 T C -0.593 174.084 174.700 -0.039 0.000 1.030 180 T CA -0.669 61.415 62.100 -0.026 0.000 1.020 180 T CB 1.535 70.396 68.868 -0.012 0.000 1.056 180 T HN 0.798 nan 8.240 nan 0.000 0.480 181 Q N 0.878 120.671 119.800 -0.011 0.000 2.490 181 Q HA 0.492 4.979 4.340 0.245 0.000 0.255 181 Q C -1.371 174.644 176.000 0.025 0.000 0.997 181 Q CA -0.826 54.980 55.803 0.005 0.000 0.709 181 Q CB 1.064 29.845 28.738 0.071 0.000 1.255 181 Q HN 0.602 nan 8.270 nan 0.000 0.486 182 T N 2.099 116.665 114.554 0.020 0.000 2.779 182 T HA 0.367 4.864 4.350 0.245 0.000 0.280 182 T C -0.413 174.310 174.700 0.038 0.000 0.987 182 T CA -0.725 61.391 62.100 0.026 0.000 0.966 182 T CB 1.374 70.253 68.868 0.019 0.000 0.933 182 T HN 0.548 nan 8.240 nan 0.000 0.442 183 R N 2.976 123.500 120.500 0.041 0.000 2.347 183 R HA 0.249 4.736 4.340 0.245 0.000 0.304 183 R C -0.469 175.857 176.300 0.044 0.000 1.072 183 R CA -0.049 56.080 56.100 0.048 0.000 0.980 183 R CB 0.445 30.773 30.300 0.047 0.000 0.986 183 R HN 0.623 nan 8.270 nan 0.000 0.448 184 Q N 2.571 122.401 119.800 0.050 0.000 2.377 184 Q HA 0.456 4.943 4.340 0.245 0.000 0.271 184 Q C -1.363 174.660 176.000 0.038 0.000 1.077 184 Q CA -1.128 54.700 55.803 0.043 0.000 0.820 184 Q CB 3.056 31.823 28.738 0.048 0.000 1.347 184 Q HN 0.406 nan 8.270 nan 0.000 0.444 185 V N 2.830 122.747 119.914 0.005 0.000 2.407 185 V HA 0.261 4.527 4.120 0.245 0.000 0.291 185 V C -0.524 175.497 176.094 -0.121 0.000 1.018 185 V CA -0.835 61.428 62.300 -0.061 0.000 0.842 185 V CB 1.431 33.200 31.823 -0.090 0.000 0.996 185 V HN 0.668 nan 8.190 nan 0.000 0.426 186 Q N 3.524 123.272 119.800 -0.086 0.000 2.214 186 Q HA 0.560 5.047 4.340 0.245 0.000 0.251 186 Q C -0.994 174.896 176.000 -0.183 0.000 0.936 186 Q CA -0.590 55.171 55.803 -0.070 0.000 0.894 186 Q CB 2.232 31.010 28.738 0.066 0.000 1.252 186 Q HN 0.662 nan 8.270 nan 0.000 0.448 187 H N 0.963 120.090 119.070 0.094 0.000 2.538 187 H HA 0.358 5.062 4.556 0.245 0.000 0.353 187 H C -0.946 174.415 175.328 0.054 0.000 1.109 187 H CA -0.355 55.774 56.048 0.134 0.000 1.192 187 H CB 0.995 30.791 29.762 0.058 0.000 1.555 187 H HN 0.542 nan 8.280 nan 0.000 0.518 188 Y N 0.203 120.603 120.300 0.167 0.000 2.419 188 Y HA 0.057 4.760 4.550 0.255 0.000 0.328 188 Y C 1.599 177.533 175.900 0.057 0.000 1.162 188 Y CA -0.387 57.745 58.100 0.054 0.000 1.174 188 Y CB 1.547 39.988 38.460 -0.032 0.000 1.228 188 Y HN 0.556 nan 8.280 nan 0.000 0.473 189 S N -0.069 115.717 115.700 0.143 0.000 2.453 189 S HA -0.162 4.455 4.470 0.245 0.000 0.231 189 S C 1.845 176.498 174.600 0.087 0.000 1.005 189 S CA 1.060 59.309 58.200 0.082 0.000 0.949 189 S CB -0.461 62.761 63.200 0.037 0.000 0.774 189 S HN 0.918 nan 8.310 nan 0.000 0.510 190 C N 0.084 119.455 119.300 0.117 0.000 2.448 190 C HA 0.277 4.884 4.460 0.245 0.000 0.280 190 C C 0.992 176.027 174.990 0.074 0.000 1.398 190 C CA -1.419 57.645 59.018 0.078 0.000 1.774 190 C CB -1.761 26.014 27.740 0.058 0.000 1.888 190 C HN 0.467 nan 8.230 nan 0.000 0.519 191 C N 0.917 120.284 119.300 0.112 0.000 2.686 191 C HA 0.498 5.105 4.460 0.245 0.000 0.318 191 C C -1.180 173.867 174.990 0.095 0.000 1.160 191 C CA -0.559 58.524 59.018 0.109 0.000 1.396 191 C CB 1.756 29.586 27.740 0.151 0.000 1.924 191 C HN 0.305 nan 8.230 nan 0.000 0.471 192 P HA 0.005 nan 4.420 nan 0.000 0.224 192 P C 0.056 177.232 177.300 -0.207 0.000 1.157 192 P CA 0.995 64.087 63.100 -0.013 0.000 0.799 192 P CB 0.411 32.147 31.700 0.060 0.000 0.809 193 E N 2.184 122.147 120.200 -0.394 0.000 2.383 193 E HA 0.182 4.679 4.350 0.245 0.000 0.264 193 E C -2.083 174.180 176.600 -0.562 0.000 1.050 193 E CA -1.780 54.048 56.400 -0.952 0.000 0.896 193 E CB -0.538 28.628 29.700 -0.891 0.000 0.982 193 E HN 0.295 nan 8.360 nan 0.000 0.424 194 P HA 0.134 nan 4.420 nan 0.000 0.281 194 P C -1.281 175.704 177.300 -0.525 0.000 1.249 194 P CA -0.300 62.590 63.100 -0.350 0.000 0.810 194 P CB 0.467 32.056 31.700 -0.185 0.000 1.008 195 Y N 1.090 121.319 120.300 -0.120 0.000 2.341 195 Y HA 0.481 5.182 4.550 0.251 0.000 0.338 195 Y C 0.501 176.406 175.900 0.008 0.000 0.965 195 Y CA -0.540 57.550 58.100 -0.017 0.000 1.108 195 Y CB 1.452 39.936 38.460 0.039 0.000 1.180 195 Y HN 0.125 nan 8.280 nan 0.000 0.458 196 I N 3.989 124.657 120.570 0.163 0.000 2.433 196 I HA 0.383 4.700 4.170 0.245 0.000 0.292 196 I C -1.020 175.205 176.117 0.179 0.000 1.001 196 I CA -0.643 60.734 61.300 0.127 0.000 1.119 196 I CB 1.705 39.756 38.000 0.085 0.000 1.289 196 I HN 0.637 nan 8.210 nan 0.000 0.438 197 D N 4.508 124.994 120.400 0.145 0.000 2.523 197 D HA 0.614 5.400 4.640 0.245 0.000 0.236 197 D C -1.216 175.134 176.300 0.083 0.000 1.094 197 D CA -0.684 53.380 54.000 0.107 0.000 0.942 197 D CB 2.060 42.928 40.800 0.114 0.000 1.447 197 D HN 0.112 nan 8.370 nan 0.000 0.479 198 V N 1.268 121.234 119.914 0.087 0.000 2.357 198 V HA 0.385 4.652 4.120 0.245 0.000 0.284 198 V C -0.576 175.579 176.094 0.102 0.000 1.018 198 V CA -0.848 61.515 62.300 0.105 0.000 0.841 198 V CB 0.994 32.903 31.823 0.144 0.000 0.991 198 V HN 0.599 nan 8.190 nan 0.000 0.437 199 N N 4.308 123.039 118.700 0.052 0.000 2.462 199 N HA 0.309 5.196 4.740 0.245 0.000 0.242 199 N C -0.818 174.674 175.510 -0.030 0.000 1.010 199 N CA -0.377 52.683 53.050 0.017 0.000 0.939 199 N CB 1.149 39.646 38.487 0.017 0.000 1.127 199 N HN 0.632 nan 8.380 nan 0.000 0.509 200 L N 4.862 126.029 121.223 -0.092 0.000 2.278 200 L HA 0.465 4.951 4.340 0.245 0.000 0.287 200 L C -1.130 175.652 176.870 -0.148 0.000 1.072 200 L CA -0.252 54.458 54.840 -0.216 0.000 0.819 200 L CB 0.693 42.453 42.059 -0.498 0.000 1.176 200 L HN 0.238 nan 8.230 nan 0.000 0.435 201 V N 6.201 126.061 119.914 -0.089 0.000 2.409 201 V HA 0.495 4.762 4.120 0.245 0.000 0.291 201 V C -0.447 175.644 176.094 -0.006 0.000 1.020 201 V CA -0.600 61.685 62.300 -0.024 0.000 0.848 201 V CB 1.802 33.624 31.823 -0.002 0.000 0.990 201 V HN 0.519 nan 8.190 nan 0.000 0.430 202 V N 5.378 125.328 119.914 0.060 0.000 2.487 202 V HA 0.482 4.748 4.120 0.245 0.000 0.298 202 V C -0.084 176.158 176.094 0.246 0.000 1.028 202 V CA -0.926 61.444 62.300 0.116 0.000 0.860 202 V CB 1.930 33.809 31.823 0.093 0.000 0.991 202 V HN 0.750 nan 8.190 nan 0.000 0.427 203 K N 5.229 125.734 120.400 0.176 0.000 2.235 203 K HA 0.723 5.190 4.320 0.245 0.000 0.266 203 K C -1.145 175.578 176.600 0.206 0.000 0.980 203 K CA -0.308 56.053 56.287 0.123 0.000 0.849 203 K CB 1.713 34.228 32.500 0.025 0.000 1.098 203 K HN 0.659 nan 8.250 nan 0.000 0.445 204 F N 0.284 120.229 119.950 -0.009 0.000 2.668 204 F HA 0.611 5.285 4.527 0.244 0.000 0.309 204 F C -0.915 174.918 175.800 0.056 0.000 1.117 204 F CA -1.345 56.663 58.000 0.014 0.000 0.951 204 F CB 1.255 40.265 39.000 0.016 0.000 1.323 204 F HN 0.432 nan 8.300 nan 0.000 0.451 205 R N 0.389 121.007 120.500 0.197 0.000 2.855 205 R HA 0.570 5.057 4.340 0.245 0.000 0.266 205 R C -1.504 174.988 176.300 0.320 0.000 1.034 205 R CA -1.001 55.187 56.100 0.146 0.000 0.944 205 R CB 1.805 32.134 30.300 0.048 0.000 1.219 205 R HN 0.785 nan 8.270 nan 0.000 0.474 206 E N 1.267 121.609 120.200 0.237 0.000 2.384 206 E HA 0.082 4.578 4.350 0.245 0.000 0.266 206 E C -0.445 176.178 176.600 0.038 0.000 1.012 206 E CA -0.159 56.304 56.400 0.105 0.000 0.901 206 E CB 0.980 30.705 29.700 0.043 0.000 0.967 206 E HN 0.212 nan 8.360 nan 0.000 0.435 207 R N 2.231 122.718 120.500 -0.021 0.000 2.539 207 R HA 0.195 4.682 4.340 0.245 0.000 0.275 207 R C 0.191 176.474 176.300 -0.028 0.000 1.077 207 R CA -0.143 55.949 56.100 -0.014 0.000 1.097 207 R CB 0.507 30.788 30.300 -0.031 0.000 1.018 207 R HN 0.559 nan 8.270 nan 0.000 0.483 208 R N 0.000 120.490 120.500 -0.016 0.000 2.786 208 R HA 0.000 4.487 4.340 0.245 0.000 0.208 208 R CA 0.000 56.090 56.100 -0.017 0.000 0.921 208 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 208 R HN 0.000 nan 8.270 nan 0.000 0.535