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 1ve5_1_D DATA FIRST_RESID 2 DATA SEQUENCE PSLQDLYAAF RRIAPYTHRT PLLTSRLLDG LLGKRLLLKA EHLQKTGSFK DATA SEQUENCE ARGALSKALA LENPKGLLAV SSGNHAQGVA YAAQVLGVKA LVVMPXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXVARAL QEETGYALIH PFDDPLVIAG DATA SEQUENCE QGTAGLELLA QAGRMGVFPG AVLAPVGGGG LLAGLATAVK ALSPTTLVLG DATA SEQUENCE VEPEAADDAK RSLEAGRILR LEAPPRTRAD GVRTLSLGER TFPILRERVD DATA SEQUENCE GILTVSEEAL LEAERLLFTR TKQVVEPTGA LPLAAVLEHG ARLPQTLALL DATA SEQUENCE LSGGNRDFSP 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.323 177.300 0.039 0.000 1.155 2 P CA 0.000 63.126 63.100 0.043 0.000 0.800 2 P CB 0.000 31.733 31.700 0.054 0.000 0.726 3 S N -0.593 115.133 115.700 0.044 0.000 2.718 3 S HA 0.416 4.884 4.470 -0.002 0.000 0.300 3 S C 0.725 175.357 174.600 0.053 0.000 1.117 3 S CA -0.574 57.651 58.200 0.040 0.000 1.002 3 S CB 0.813 64.035 63.200 0.037 0.000 1.092 3 S HN 0.554 nan 8.310 nan 0.000 0.542 4 L N 2.980 124.229 121.223 0.045 0.000 2.079 4 L HA -0.093 4.246 4.340 -0.002 0.000 0.210 4 L C 2.230 179.154 176.870 0.090 0.000 1.081 4 L CA 1.998 56.871 54.840 0.055 0.000 0.752 4 L CB -0.886 41.191 42.059 0.030 0.000 0.896 4 L HN 0.821 nan 8.230 nan 0.000 0.433 5 Q N -0.955 118.892 119.800 0.078 0.000 2.224 5 Q HA -0.179 4.159 4.340 -0.002 0.000 0.203 5 Q C 1.698 177.785 176.000 0.145 0.000 0.970 5 Q CA 1.434 57.304 55.803 0.112 0.000 0.865 5 Q CB -0.119 28.663 28.738 0.072 0.000 0.922 5 Q HN 0.623 nan 8.270 nan 0.000 0.445 6 D N 0.521 120.985 120.400 0.108 0.000 2.149 6 D HA -0.095 4.544 4.640 -0.002 0.000 0.201 6 D C 1.991 178.362 176.300 0.119 0.000 0.972 6 D CA 0.783 54.844 54.000 0.101 0.000 0.835 6 D CB 0.078 40.923 40.800 0.075 0.000 0.966 6 D HN 0.241 nan 8.370 nan 0.000 0.476 7 L N -0.041 121.259 121.223 0.127 0.000 2.017 7 L HA -0.208 4.130 4.340 -0.002 0.000 0.208 7 L C 2.572 179.552 176.870 0.184 0.000 1.073 7 L CA 1.184 56.105 54.840 0.136 0.000 0.745 7 L CB -0.734 41.394 42.059 0.114 0.000 0.894 7 L HN 0.066 nan 8.230 nan 0.000 0.432 8 Y N 0.946 121.307 120.300 0.101 0.000 2.181 8 Y HA -0.233 4.315 4.550 -0.002 0.000 0.288 8 Y C 2.579 178.584 175.900 0.175 0.000 1.146 8 Y CA 1.309 59.495 58.100 0.143 0.000 1.164 8 Y CB -0.221 38.292 38.460 0.088 0.000 0.982 8 Y HN 0.101 nan 8.280 nan 0.000 0.515 9 A N 0.264 123.181 122.820 0.162 0.000 1.902 9 A HA -0.128 4.190 4.320 -0.002 0.000 0.217 9 A C 2.430 180.022 177.584 0.014 0.000 1.181 9 A CA 1.884 53.965 52.037 0.073 0.000 0.623 9 A CB -1.489 17.572 19.000 0.101 0.000 0.818 9 A HN 0.567 nan 8.150 nan 0.000 0.443 10 A N -1.003 121.851 122.820 0.058 0.000 1.883 10 A HA -0.088 4.230 4.320 -0.002 0.000 0.217 10 A C 2.046 179.649 177.584 0.031 0.000 1.186 10 A CA 1.726 53.795 52.037 0.054 0.000 0.624 10 A CB -0.804 18.252 19.000 0.093 0.000 0.822 10 A HN 0.718 nan 8.150 nan 0.000 0.444 11 F N 0.717 120.606 119.950 -0.101 0.000 2.091 11 F HA -0.220 4.306 4.527 -0.003 0.000 0.299 11 F C 2.342 178.035 175.800 -0.179 0.000 1.103 11 F CA 2.196 60.110 58.000 -0.143 0.000 1.228 11 F CB -0.368 38.498 39.000 -0.223 0.000 0.984 11 F HN 0.239 nan 8.300 nan 0.000 0.477 12 R N 0.178 120.465 120.500 -0.356 0.000 2.096 12 R HA -0.140 4.199 4.340 -0.002 0.000 0.235 12 R C 2.488 178.638 176.300 -0.250 0.000 1.127 12 R CA 1.456 57.334 56.100 -0.369 0.000 0.968 12 R CB -0.218 29.940 30.300 -0.237 0.000 0.861 12 R HN 0.273 nan 8.270 nan 0.000 0.440 13 R N 0.415 120.831 120.500 -0.141 0.000 2.066 13 R HA -0.093 4.246 4.340 -0.002 0.000 0.232 13 R C 2.374 178.666 176.300 -0.015 0.000 1.131 13 R CA 1.888 57.956 56.100 -0.053 0.000 0.955 13 R CB -0.334 29.958 30.300 -0.014 0.000 0.851 13 R HN 0.442 nan 8.270 nan 0.000 0.432 14 I N -2.876 117.657 120.570 -0.062 0.000 3.419 14 I HA 0.195 4.363 4.170 -0.002 0.000 0.286 14 I C 2.130 178.180 176.117 -0.111 0.000 1.268 14 I CA 0.630 61.941 61.300 0.018 0.000 1.414 14 I CB -0.189 37.833 38.000 0.036 0.000 1.074 14 I HN -0.090 nan 8.210 nan 0.000 0.457 15 A N 2.957 125.538 122.820 -0.398 0.000 1.896 15 A HA -0.165 4.154 4.320 -0.002 0.000 0.220 15 A C 0.271 177.656 177.584 -0.333 0.000 1.206 15 A CA 2.438 54.162 52.037 -0.522 0.000 0.647 15 A CB -2.235 16.287 19.000 -0.796 0.000 0.828 15 A HN 0.455 nan 8.150 nan 0.000 0.455 16 P HA -0.100 nan 4.420 nan 0.000 0.222 16 P C 0.244 177.144 177.300 -0.667 0.000 1.147 16 P CA 1.087 63.826 63.100 -0.601 0.000 0.790 16 P CB -0.143 31.041 31.700 -0.860 0.000 0.780 17 Y N -1.519 118.741 120.300 -0.067 0.000 2.531 17 Y HA 0.237 4.786 4.550 -0.002 0.000 0.249 17 Y C 1.051 176.956 175.900 0.009 0.000 1.168 17 Y CA -0.267 57.831 58.100 -0.004 0.000 1.226 17 Y CB -0.275 38.174 38.460 -0.018 0.000 1.177 17 Y HN -0.109 nan 8.280 nan 0.000 0.527 18 T N -3.361 111.202 114.554 0.015 0.000 2.916 18 T HA 0.483 4.832 4.350 -0.002 0.000 0.292 18 T C -0.944 173.711 174.700 -0.075 0.000 1.064 18 T CA -0.837 61.229 62.100 -0.056 0.000 1.011 18 T CB 1.489 70.382 68.868 0.041 0.000 1.152 18 T HN 0.139 nan 8.240 nan 0.000 0.510 19 H N -0.130 118.959 119.070 0.031 0.000 2.487 19 H HA 0.555 5.110 4.556 -0.002 0.000 0.333 19 H C -0.046 175.310 175.328 0.047 0.000 1.114 19 H CA -1.002 55.056 56.048 0.018 0.000 1.310 19 H CB 0.982 30.737 29.762 -0.011 0.000 1.462 19 H HN 0.199 nan 8.280 nan 0.000 0.516 20 R N 2.300 122.914 120.500 0.190 0.000 2.608 20 R HA 0.073 4.412 4.340 -0.002 0.000 0.277 20 R C -0.372 175.979 176.300 0.086 0.000 1.341 20 R CA -0.496 55.690 56.100 0.144 0.000 1.199 20 R CB -0.756 29.621 30.300 0.128 0.000 1.156 20 R HN 0.725 nan 8.270 nan 0.000 0.558 21 T N 1.806 116.408 114.554 0.080 0.000 2.930 21 T HA 0.272 4.620 4.350 -0.002 0.000 0.306 21 T C -1.913 172.785 174.700 -0.003 0.000 1.045 21 T CA -1.394 60.716 62.100 0.017 0.000 1.134 21 T CB 0.814 69.689 68.868 0.012 0.000 0.961 21 T HN 0.285 nan 8.240 nan 0.000 0.545 22 P HA 0.162 nan 4.420 nan 0.000 0.270 22 P C -0.742 176.552 177.300 -0.009 0.000 1.223 22 P CA -0.680 62.406 63.100 -0.023 0.000 0.785 22 P CB 0.549 32.228 31.700 -0.035 0.000 0.923 23 L N 3.350 124.567 121.223 -0.009 0.000 2.297 23 L HA 0.301 4.639 4.340 -0.002 0.000 0.277 23 L C -0.304 176.564 176.870 -0.003 0.000 1.040 23 L CA -0.460 54.377 54.840 -0.006 0.000 0.867 23 L CB -0.520 41.526 42.059 -0.023 0.000 1.244 23 L HN 0.216 nan 8.230 nan 0.000 0.433 24 L N 3.663 124.894 121.223 0.015 0.000 2.417 24 L HA 0.545 4.884 4.340 -0.002 0.000 0.268 24 L C 0.474 177.351 176.870 0.012 0.000 1.158 24 L CA -0.363 54.488 54.840 0.018 0.000 0.819 24 L CB 1.078 43.164 42.059 0.044 0.000 1.112 24 L HN 0.644 nan 8.230 nan 0.000 0.458 25 T N -1.453 113.105 114.554 0.006 0.000 2.861 25 T HA 0.460 4.809 4.350 -0.002 0.000 0.287 25 T C -0.504 174.200 174.700 0.006 0.000 1.003 25 T CA -0.751 61.351 62.100 0.004 0.000 0.977 25 T CB 1.838 70.704 68.868 -0.004 0.000 0.996 25 T HN 0.430 nan 8.240 nan 0.000 0.448 26 S N 1.216 116.920 115.700 0.007 0.000 2.733 26 S HA 0.356 4.824 4.470 -0.002 0.000 0.307 26 S C 1.064 175.668 174.600 0.006 0.000 1.127 26 S CA -0.847 57.357 58.200 0.007 0.000 1.097 26 S CB 1.084 64.290 63.200 0.009 0.000 1.003 26 S HN 0.825 nan 8.310 nan 0.000 0.477 27 R N 3.689 124.192 120.500 0.005 0.000 2.091 27 R HA -0.017 4.321 4.340 -0.002 0.000 0.238 27 R C 1.708 178.012 176.300 0.006 0.000 1.136 27 R CA 1.713 57.816 56.100 0.005 0.000 0.959 27 R CB -0.294 30.009 30.300 0.003 0.000 0.856 27 R HN 0.751 nan 8.270 nan 0.000 0.437 28 L N 0.269 121.496 121.223 0.007 0.000 1.955 28 L HA -0.272 4.067 4.340 -0.002 0.000 0.213 28 L C 2.454 179.330 176.870 0.010 0.000 1.072 28 L CA 1.561 56.406 54.840 0.008 0.000 0.755 28 L CB -0.620 41.444 42.059 0.009 0.000 0.888 28 L HN 0.296 nan 8.230 nan 0.000 0.432 29 L N -0.369 120.861 121.223 0.011 0.000 1.990 29 L HA -0.309 4.029 4.340 -0.002 0.000 0.213 29 L C 2.282 179.160 176.870 0.012 0.000 1.072 29 L CA 1.588 56.436 54.840 0.013 0.000 0.755 29 L CB -0.733 41.334 42.059 0.014 0.000 0.889 29 L HN 0.343 nan 8.230 nan 0.000 0.432 30 D N -0.183 120.224 120.400 0.010 0.000 2.158 30 D HA -0.164 4.475 4.640 -0.002 0.000 0.197 30 D C 2.008 178.314 176.300 0.010 0.000 0.995 30 D CA 1.421 55.427 54.000 0.010 0.000 0.846 30 D CB -0.311 40.494 40.800 0.009 0.000 0.941 30 D HN 0.404 nan 8.370 nan 0.000 0.456 31 G N 0.257 109.062 108.800 0.009 0.000 2.394 31 G HA2 -0.171 3.787 3.960 -0.002 0.000 0.214 31 G HA3 -0.171 3.787 3.960 -0.002 0.000 0.214 31 G C 1.608 176.513 174.900 0.009 0.000 1.176 31 G CA 0.132 45.237 45.100 0.008 0.000 0.786 31 G HN 0.286 nan 8.290 nan 0.000 0.533 32 L N -0.090 121.139 121.223 0.010 0.000 2.079 32 L HA 0.164 4.502 4.340 -0.002 0.000 0.210 32 L C 0.749 177.625 176.870 0.009 0.000 1.081 32 L CA 0.694 55.540 54.840 0.010 0.000 0.752 32 L CB -0.106 41.959 42.059 0.011 0.000 0.896 32 L HN 0.080 nan 8.230 nan 0.000 0.433 33 L N -1.484 119.745 121.223 0.011 0.000 2.344 33 L HA 0.375 4.713 4.340 -0.002 0.000 0.272 33 L C 0.848 177.724 176.870 0.011 0.000 1.035 33 L CA -0.396 54.451 54.840 0.011 0.000 0.807 33 L CB 1.058 43.126 42.059 0.014 0.000 1.237 33 L HN -0.118 nan 8.230 nan 0.000 0.442 34 G N 1.563 110.370 108.800 0.011 0.000 3.471 34 G HA2 0.208 4.167 3.960 -0.002 0.000 0.254 34 G HA3 0.208 4.167 3.960 -0.002 0.000 0.254 34 G C 0.125 175.033 174.900 0.013 0.000 1.199 34 G CA -0.144 44.963 45.100 0.011 0.000 1.683 34 G HN 0.355 nan 8.290 nan 0.000 0.625 35 K N -0.253 120.155 120.400 0.014 0.000 2.372 35 K HA 0.493 4.812 4.320 -0.002 0.000 0.251 35 K C -0.849 175.759 176.600 0.014 0.000 1.055 35 K CA -1.100 55.196 56.287 0.015 0.000 0.879 35 K CB 2.080 34.590 32.500 0.017 0.000 1.384 35 K HN 0.147 nan 8.250 nan 0.000 0.465 36 R N 1.648 122.157 120.500 0.014 0.000 2.358 36 R HA 0.383 4.721 4.340 -0.002 0.000 0.309 36 R C -0.978 175.329 176.300 0.010 0.000 1.026 36 R CA -0.330 55.777 56.100 0.012 0.000 0.909 36 R CB 0.188 30.496 30.300 0.013 0.000 1.153 36 R HN 0.461 nan 8.270 nan 0.000 0.515 37 L N 5.711 126.940 121.223 0.009 0.000 2.295 37 L HA 0.477 4.815 4.340 -0.002 0.000 0.285 37 L C -0.431 176.441 176.870 0.005 0.000 1.035 37 L CA -0.860 53.985 54.840 0.009 0.000 0.806 37 L CB 1.590 43.657 42.059 0.013 0.000 1.214 37 L HN 0.440 nan 8.230 nan 0.000 0.426 38 L N 5.244 126.468 121.223 0.002 0.000 2.298 38 L HA 0.482 4.820 4.340 -0.002 0.000 0.284 38 L C -0.656 176.218 176.870 0.008 0.000 1.013 38 L CA -0.423 54.416 54.840 -0.003 0.000 0.824 38 L CB 1.411 43.459 42.059 -0.018 0.000 1.221 38 L HN 0.469 nan 8.230 nan 0.000 0.418 39 L N 3.849 125.083 121.223 0.019 0.000 2.264 39 L HA 0.390 4.729 4.340 -0.002 0.000 0.287 39 L C 0.061 176.961 176.870 0.050 0.000 1.039 39 L CA -0.730 54.133 54.840 0.039 0.000 0.829 39 L CB 0.962 43.052 42.059 0.052 0.000 1.211 39 L HN 0.396 nan 8.230 nan 0.000 0.427 40 K N 3.333 123.761 120.400 0.045 0.000 2.363 40 K HA 0.265 4.583 4.320 -0.002 0.000 0.289 40 K C 0.412 177.066 176.600 0.089 0.000 1.063 40 K CA -0.030 56.284 56.287 0.045 0.000 0.967 40 K CB 0.999 33.514 32.500 0.026 0.000 0.987 40 K HN 0.617 nan 8.250 nan 0.000 0.473 41 A N 5.619 128.480 122.820 0.070 0.000 3.029 41 A HA 0.085 4.403 4.320 -0.002 0.000 0.251 41 A C 0.465 178.019 177.584 -0.050 0.000 1.749 41 A CA -0.226 51.837 52.037 0.044 0.000 1.386 41 A CB -0.421 18.514 19.000 -0.108 0.000 1.043 41 A HN 0.780 nan 8.150 nan 0.000 0.638 42 E N 0.095 120.359 120.200 0.106 0.000 2.515 42 E HA -0.160 4.188 4.350 -0.002 0.000 0.201 42 E C 1.183 177.857 176.600 0.122 0.000 1.071 42 E CA 1.150 57.626 56.400 0.127 0.000 0.880 42 E CB -0.271 29.564 29.700 0.226 0.000 0.828 42 E HN 1.068 nan 8.360 nan 0.000 0.540 43 H N -1.750 117.372 119.070 0.088 0.000 2.529 43 H HA 0.116 4.671 4.556 -0.002 0.000 0.277 43 H C 1.639 176.998 175.328 0.051 0.000 0.999 43 H CA 0.459 56.548 56.048 0.068 0.000 1.256 43 H CB -0.218 29.579 29.762 0.058 0.000 1.402 43 H HN 0.037 nan 8.280 nan 0.000 0.566 44 L N 0.354 121.337 121.223 -0.401 0.000 2.628 44 L HA 0.143 4.482 4.340 -0.002 0.000 0.229 44 L C 0.672 177.526 176.870 -0.027 0.000 1.137 44 L CA -0.373 54.313 54.840 -0.257 0.000 0.909 44 L CB 0.120 41.954 42.059 -0.375 0.000 1.137 44 L HN 0.238 nan 8.230 nan 0.000 0.470 45 Q N 1.264 121.080 119.800 0.027 0.000 2.382 45 Q HA 0.144 4.483 4.340 -0.002 0.000 0.229 45 Q C -0.054 175.969 176.000 0.038 0.000 1.006 45 Q CA -0.083 55.781 55.803 0.103 0.000 0.916 45 Q CB 0.711 29.496 28.738 0.077 0.000 1.235 45 Q HN -0.122 nan 8.270 nan 0.000 0.512 46 K N 1.320 121.657 120.400 -0.105 0.000 2.527 46 K HA -0.041 4.278 4.320 -0.002 0.000 0.278 46 K C 0.495 176.928 176.600 -0.278 0.000 0.981 46 K CA 1.248 57.338 56.287 -0.327 0.000 1.009 46 K CB -0.206 31.900 32.500 -0.657 0.000 0.895 46 K HN 1.060 nan 8.250 nan 0.000 0.493 47 T N -1.511 112.874 114.554 -0.282 0.000 8.285 47 T HA -0.265 4.084 4.350 -0.002 0.000 0.317 47 T C 1.003 175.653 174.700 -0.083 0.000 2.029 47 T CA 2.293 64.287 62.100 -0.177 0.000 3.092 47 T CB -1.829 66.938 68.868 -0.169 0.000 2.254 47 T HN 1.391 nan 8.240 nan 0.000 1.172 48 G N -0.398 108.371 108.800 -0.053 0.000 2.176 48 G HA2 0.198 4.157 3.960 -0.002 0.000 0.232 48 G HA3 0.198 4.157 3.960 -0.002 0.000 0.232 48 G C 0.427 175.343 174.900 0.027 0.000 0.986 48 G CA 0.988 46.090 45.100 0.004 0.000 0.643 48 G HN 2.596 nan 8.290 nan 0.000 0.522 49 S N -1.231 114.465 115.700 -0.008 0.000 2.615 49 S HA 0.658 5.126 4.470 -0.002 0.000 0.269 49 S C 0.718 175.314 174.600 -0.007 0.000 1.161 49 S CA 0.028 58.226 58.200 -0.004 0.000 0.817 49 S CB 0.482 63.605 63.200 -0.127 0.000 1.131 49 S HN 1.357 nan 8.310 nan 0.000 0.467 50 F N 0.885 120.876 119.950 0.068 0.000 2.365 50 F HA 0.275 4.800 4.527 -0.003 0.000 0.300 50 F C 1.914 177.766 175.800 0.086 0.000 1.090 50 F CA 0.688 58.731 58.000 0.072 0.000 1.408 50 F CB -0.603 38.442 39.000 0.074 0.000 1.060 50 F HN 0.419 nan 8.300 nan 0.000 0.534 51 K N 1.615 121.600 120.400 -0.691 0.000 2.173 51 K HA -0.214 4.104 4.320 -0.002 0.000 0.207 51 K C 2.340 178.923 176.600 -0.029 0.000 1.046 51 K CA 1.339 57.403 56.287 -0.371 0.000 0.929 51 K CB -1.098 31.208 32.500 -0.324 0.000 0.720 51 K HN 0.502 nan 8.250 nan 0.000 0.453 52 A N 1.556 124.368 122.820 -0.013 0.000 1.986 52 A HA -0.231 4.088 4.320 -0.002 0.000 0.220 52 A C 2.247 179.907 177.584 0.126 0.000 1.171 52 A CA 1.606 53.686 52.037 0.073 0.000 0.640 52 A CB -0.402 18.617 19.000 0.031 0.000 0.811 52 A HN 0.314 nan 8.150 nan 0.000 0.451 53 R N -1.100 119.490 120.500 0.150 0.000 2.082 53 R HA -0.114 4.224 4.340 -0.002 0.000 0.234 53 R C 2.504 178.903 176.300 0.165 0.000 1.136 53 R CA 1.381 57.586 56.100 0.175 0.000 0.935 53 R CB -0.838 29.600 30.300 0.230 0.000 0.842 53 R HN 0.520 nan 8.270 nan 0.000 0.430 54 G N 0.595 109.517 108.800 0.202 0.000 2.418 54 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.217 54 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.217 54 G C 1.565 176.555 174.900 0.150 0.000 1.158 54 G CA 0.866 46.081 45.100 0.191 0.000 0.771 54 G HN 0.433 nan 8.290 nan 0.000 0.545 55 A N 0.592 123.494 122.820 0.137 0.000 1.883 55 A HA 0.046 4.365 4.320 -0.002 0.000 0.217 55 A C 2.446 180.042 177.584 0.020 0.000 1.186 55 A CA 1.436 53.516 52.037 0.073 0.000 0.624 55 A CB -0.481 18.519 19.000 -0.000 0.000 0.822 55 A HN 0.354 nan 8.150 nan 0.000 0.444 56 L N -0.694 120.543 121.223 0.023 0.000 2.141 56 L HA -0.125 4.214 4.340 -0.002 0.000 0.209 56 L C 2.908 179.772 176.870 -0.010 0.000 1.094 56 L CA 1.277 56.098 54.840 -0.031 0.000 0.763 56 L CB -0.329 41.727 42.059 -0.006 0.000 0.908 56 L HN 0.524 nan 8.230 nan 0.000 0.437 57 S N 0.213 115.935 115.700 0.038 0.000 2.356 57 S HA -0.254 4.214 4.470 -0.002 0.000 0.223 57 S C 2.064 176.681 174.600 0.028 0.000 1.032 57 S CA 1.941 60.166 58.200 0.042 0.000 1.005 57 S CB -0.006 63.239 63.200 0.076 0.000 0.867 57 S HN 0.290 nan 8.310 nan 0.000 0.449 58 K N 1.409 121.831 120.400 0.037 0.000 2.001 58 K HA 0.211 4.529 4.320 -0.002 0.000 0.208 58 K C 2.133 178.730 176.600 -0.006 0.000 1.048 58 K CA 1.604 57.908 56.287 0.029 0.000 0.932 58 K CB -1.085 31.447 32.500 0.053 0.000 0.715 58 K HN 0.302 nan 8.250 nan 0.000 0.437 59 A N 0.844 123.646 122.820 -0.030 0.000 1.908 59 A HA -0.097 4.222 4.320 -0.002 0.000 0.218 59 A C 2.132 179.662 177.584 -0.090 0.000 1.181 59 A CA 1.690 53.683 52.037 -0.074 0.000 0.627 59 A CB -0.775 18.155 19.000 -0.117 0.000 0.818 59 A HN 0.360 nan 8.150 nan 0.000 0.445 60 L N -1.203 119.967 121.223 -0.089 0.000 2.610 60 L HA -0.003 4.335 4.340 -0.002 0.000 0.232 60 L C 2.386 179.228 176.870 -0.047 0.000 1.149 60 L CA 0.525 55.312 54.840 -0.089 0.000 0.872 60 L CB -0.187 41.822 42.059 -0.083 0.000 0.992 60 L HN 0.451 nan 8.230 nan 0.000 0.447 61 A N -0.652 122.149 122.820 -0.030 0.000 2.303 61 A HA 0.280 4.598 4.320 -0.002 0.000 0.217 61 A C 0.909 178.483 177.584 -0.016 0.000 1.205 61 A CA -0.282 51.747 52.037 -0.014 0.000 0.875 61 A CB 0.151 19.153 19.000 0.002 0.000 0.910 61 A HN 0.189 nan 8.150 nan 0.000 0.501 62 L N 1.094 122.301 121.223 -0.027 0.000 2.416 62 L HA 0.176 4.515 4.340 -0.002 0.000 0.272 62 L C 0.528 177.381 176.870 -0.029 0.000 1.161 62 L CA -0.210 54.614 54.840 -0.026 0.000 0.845 62 L CB 0.804 42.841 42.059 -0.036 0.000 1.119 62 L HN 0.401 nan 8.230 nan 0.000 0.464 63 E N 4.978 125.166 120.200 -0.019 0.000 2.129 63 E HA 0.004 4.352 4.350 -0.002 0.000 0.283 63 E C -0.307 176.280 176.600 -0.021 0.000 1.080 63 E CA -0.409 55.980 56.400 -0.018 0.000 0.867 63 E CB 0.263 29.958 29.700 -0.009 0.000 1.056 63 E HN 0.505 nan 8.360 nan 0.000 0.404 64 N N 4.262 122.944 118.700 -0.029 0.000 2.650 64 N HA -0.123 4.615 4.740 -0.002 0.000 0.272 64 N C -2.425 173.064 175.510 -0.034 0.000 1.058 64 N CA 0.307 53.338 53.050 -0.032 0.000 0.765 64 N CB -0.611 37.864 38.487 -0.020 0.000 0.902 64 N HN 0.473 nan 8.380 nan 0.000 0.551 65 P HA 0.096 nan 4.420 nan 0.000 0.275 65 P C 0.967 178.220 177.300 -0.079 0.000 1.228 65 P CA -0.242 62.820 63.100 -0.064 0.000 0.786 65 P CB 1.043 32.686 31.700 -0.095 0.000 0.927 66 K N 1.052 121.420 120.400 -0.053 0.000 2.137 66 K HA 0.163 4.481 4.320 -0.002 0.000 0.202 66 K C 0.628 177.046 176.600 -0.303 0.000 1.052 66 K CA 0.865 57.133 56.287 -0.032 0.000 0.961 66 K CB -0.056 32.544 32.500 0.167 0.000 0.741 66 K HN 0.708 nan 8.250 nan 0.000 0.452 67 G N -0.043 108.412 108.800 -0.575 0.000 2.466 67 G HA2 0.363 4.322 3.960 -0.002 0.000 0.291 67 G HA3 0.363 4.322 3.960 -0.002 0.000 0.291 67 G C -1.903 172.590 174.900 -0.680 0.000 1.460 67 G CA -0.919 43.497 45.100 -1.141 0.000 0.791 67 G HN 0.041 nan 8.290 nan 0.000 0.505 68 L N 0.208 121.144 121.223 -0.478 0.000 2.334 68 L HA 0.844 5.183 4.340 -0.002 0.000 0.276 68 L C -0.433 176.405 176.870 -0.053 0.000 1.014 68 L CA -0.949 53.778 54.840 -0.188 0.000 0.815 68 L CB 2.065 44.025 42.059 -0.164 0.000 1.268 68 L HN 0.523 nan 8.230 nan 0.000 0.428 69 L N 2.141 123.382 121.223 0.030 0.000 2.472 69 L HA 0.932 5.271 4.340 -0.002 0.000 0.260 69 L C -1.378 175.521 176.870 0.048 0.000 0.963 69 L CA -0.168 54.716 54.840 0.073 0.000 0.829 69 L CB 2.115 44.264 42.059 0.148 0.000 1.348 69 L HN 0.831 nan 8.230 nan 0.000 0.408 70 A N 2.923 125.766 122.820 0.038 0.000 2.609 70 A HA 0.742 5.060 4.320 -0.002 0.000 0.291 70 A C -0.751 176.868 177.584 0.059 0.000 1.096 70 A CA 0.027 52.103 52.037 0.066 0.000 0.684 70 A CB 1.523 20.574 19.000 0.084 0.000 1.282 70 A HN 1.039 nan 8.150 nan 0.000 0.412 71 V N 1.155 121.093 119.914 0.040 0.000 2.242 71 V HA 0.482 4.600 4.120 -0.002 0.000 0.242 71 V C 0.805 176.921 176.094 0.038 0.000 1.240 71 V CA 0.692 62.990 62.300 -0.004 0.000 1.211 71 V CB -0.548 31.210 31.823 -0.108 0.000 1.338 71 V HN 1.019 nan 8.190 nan 0.000 0.499 72 S N 3.281 119.014 115.700 0.056 0.000 2.887 72 S HA 0.091 4.560 4.470 -0.002 0.000 0.337 72 S C 1.581 176.216 174.600 0.058 0.000 1.209 72 S CA 0.494 58.733 58.200 0.066 0.000 1.186 72 S CB 0.088 63.308 63.200 0.034 0.000 0.925 72 S HN 1.467 nan 8.310 nan 0.000 0.522 73 S N 3.953 119.704 115.700 0.084 0.000 2.492 73 S HA 0.464 4.932 4.470 -0.002 0.000 0.218 73 S C 1.366 175.999 174.600 0.055 0.000 1.016 73 S CA 0.527 58.765 58.200 0.064 0.000 0.916 73 S CB 0.125 63.364 63.200 0.065 0.000 0.791 73 S HN 1.300 nan 8.310 nan 0.000 0.513 74 G N 2.081 110.915 108.800 0.056 0.000 1.828 74 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.128 74 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.128 74 G C 0.642 175.555 174.900 0.021 0.000 2.299 74 G CA 0.048 45.168 45.100 0.033 0.000 1.389 74 G HN 0.362 nan 8.290 nan 0.000 0.437 75 N N 0.106 118.813 118.700 0.011 0.000 2.188 75 N HA -0.075 4.664 4.740 -0.002 0.000 0.184 75 N C 1.856 177.357 175.510 -0.016 0.000 1.018 75 N CA 1.284 54.319 53.050 -0.026 0.000 0.858 75 N CB -0.170 38.271 38.487 -0.077 0.000 0.989 75 N HN 0.526 nan 8.380 nan 0.000 0.426 76 H N 1.069 120.089 119.070 -0.084 0.000 2.352 76 H HA -0.019 4.536 4.556 -0.002 0.000 0.299 76 H C 1.933 177.234 175.328 -0.044 0.000 1.097 76 H CA 1.727 57.732 56.048 -0.072 0.000 1.311 76 H CB -0.311 29.420 29.762 -0.053 0.000 1.377 76 H HN 0.240 nan 8.280 nan 0.000 0.504 77 A N 0.387 123.169 122.820 -0.064 0.000 1.917 77 A HA -0.283 4.035 4.320 -0.002 0.000 0.219 77 A C 2.308 179.826 177.584 -0.110 0.000 1.182 77 A CA 2.080 54.054 52.037 -0.105 0.000 0.633 77 A CB -0.627 18.355 19.000 -0.029 0.000 0.819 77 A HN 0.693 nan 8.150 nan 0.000 0.448 78 Q N -0.932 118.826 119.800 -0.070 0.000 2.119 78 Q HA -0.046 4.292 4.340 -0.002 0.000 0.201 78 Q C 2.249 178.227 176.000 -0.038 0.000 0.972 78 Q CA 1.038 56.814 55.803 -0.045 0.000 0.847 78 Q CB -0.428 28.287 28.738 -0.038 0.000 0.903 78 Q HN 0.678 nan 8.270 nan 0.000 0.433 79 G N 0.472 109.225 108.800 -0.077 0.000 2.421 79 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.216 79 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.216 79 G C 1.521 176.381 174.900 -0.067 0.000 1.171 79 G CA 0.884 45.960 45.100 -0.039 0.000 0.775 79 G HN 0.208 nan 8.290 nan 0.000 0.543 80 V N 1.586 121.361 119.914 -0.231 0.000 2.343 80 V HA -0.121 3.998 4.120 -0.002 0.000 0.247 80 V C 3.328 179.340 176.094 -0.137 0.000 1.051 80 V CA 1.968 64.131 62.300 -0.227 0.000 1.036 80 V CB -0.810 30.810 31.823 -0.339 0.000 0.654 80 V HN 0.484 nan 8.190 nan 0.000 0.451 81 A N -0.732 122.031 122.820 -0.096 0.000 1.902 81 A HA -0.284 4.035 4.320 -0.002 0.000 0.217 81 A C 2.179 179.749 177.584 -0.025 0.000 1.181 81 A CA 2.179 54.183 52.037 -0.056 0.000 0.623 81 A CB -0.778 18.206 19.000 -0.027 0.000 0.818 81 A HN 0.641 nan 8.150 nan 0.000 0.443 82 Y N 0.728 120.963 120.300 -0.109 0.000 2.145 82 Y HA -0.070 4.478 4.550 -0.003 0.000 0.286 82 Y C 2.632 178.457 175.900 -0.125 0.000 1.145 82 Y CA 1.088 59.128 58.100 -0.100 0.000 1.148 82 Y CB -0.772 37.636 38.460 -0.088 0.000 0.981 82 Y HN 0.300 nan 8.280 nan 0.000 0.507 83 A N 0.685 123.338 122.820 -0.279 0.000 1.908 83 A HA -0.150 4.169 4.320 -0.002 0.000 0.218 83 A C 2.454 179.827 177.584 -0.351 0.000 1.181 83 A CA 2.131 53.944 52.037 -0.375 0.000 0.627 83 A CB -1.530 17.344 19.000 -0.209 0.000 0.818 83 A HN 0.627 nan 8.150 nan 0.000 0.445 84 A N -1.149 121.520 122.820 -0.252 0.000 1.972 84 A HA -0.191 4.127 4.320 -0.002 0.000 0.219 84 A C 2.134 179.581 177.584 -0.228 0.000 1.169 84 A CA 1.747 53.649 52.037 -0.224 0.000 0.635 84 A CB -0.468 18.424 19.000 -0.180 0.000 0.810 84 A HN 0.664 nan 8.150 nan 0.000 0.446 85 Q N -0.530 119.124 119.800 -0.242 0.000 2.123 85 Q HA -0.078 4.261 4.340 -0.002 0.000 0.199 85 Q C 1.914 177.751 176.000 -0.272 0.000 0.966 85 Q CA 1.464 57.142 55.803 -0.208 0.000 0.845 85 Q CB -0.117 28.534 28.738 -0.145 0.000 0.907 85 Q HN 0.432 nan 8.270 nan 0.000 0.439 86 V N 0.767 120.416 119.914 -0.442 0.000 2.307 86 V HA -0.272 3.847 4.120 -0.002 0.000 0.245 86 V C 2.204 178.074 176.094 -0.373 0.000 1.045 86 V CA 1.507 63.508 62.300 -0.498 0.000 1.024 86 V CB -0.439 30.879 31.823 -0.841 0.000 0.651 86 V HN 0.404 nan 8.190 nan 0.000 0.449 87 L N 0.056 121.077 121.223 -0.338 0.000 2.056 87 L HA 0.087 4.426 4.340 -0.002 0.000 0.207 87 L C 1.789 178.553 176.870 -0.178 0.000 1.078 87 L CA 1.421 56.114 54.840 -0.244 0.000 0.749 87 L CB -0.674 41.251 42.059 -0.223 0.000 0.901 87 L HN 0.604 nan 8.230 nan 0.000 0.433 88 G N 0.032 108.729 108.800 -0.172 0.000 2.135 88 G HA2 -0.175 3.783 3.960 -0.002 0.000 0.183 88 G HA3 -0.175 3.783 3.960 -0.002 0.000 0.183 88 G C 0.015 174.843 174.900 -0.120 0.000 1.004 88 G CA 0.041 45.066 45.100 -0.126 0.000 0.677 88 G HN 0.282 nan 8.290 nan 0.000 0.512 89 V N -3.318 116.505 119.914 -0.151 0.000 3.284 89 V HA 0.985 5.103 4.120 -0.002 0.000 0.309 89 V C 0.290 176.278 176.094 -0.175 0.000 1.190 89 V CA -1.264 60.935 62.300 -0.168 0.000 1.038 89 V CB 1.809 33.499 31.823 -0.221 0.000 1.198 89 V HN 0.327 nan 8.190 nan 0.000 0.465 90 K N 0.933 121.203 120.400 -0.218 0.000 2.143 90 K HA 0.786 5.105 4.320 -0.002 0.000 0.272 90 K C -0.410 176.054 176.600 -0.227 0.000 1.001 90 K CA 0.191 56.378 56.287 -0.166 0.000 0.915 90 K CB 1.122 33.584 32.500 -0.063 0.000 1.047 90 K HN 1.258 nan 8.250 nan 0.000 0.458 91 A N 4.560 127.309 122.820 -0.117 0.000 2.303 91 A HA 0.588 4.907 4.320 -0.002 0.000 0.320 91 A C -1.362 176.218 177.584 -0.007 0.000 1.192 91 A CA -0.757 51.223 52.037 -0.095 0.000 0.821 91 A CB 0.323 19.268 19.000 -0.091 0.000 1.188 91 A HN 0.712 nan 8.150 nan 0.000 0.492 92 L N 4.122 125.373 121.223 0.047 0.000 2.316 92 L HA 0.620 4.958 4.340 -0.002 0.000 0.280 92 L C -1.365 175.535 176.870 0.050 0.000 1.006 92 L CA -0.579 54.316 54.840 0.092 0.000 0.836 92 L CB 1.433 43.614 42.059 0.203 0.000 1.221 92 L HN 0.449 nan 8.230 nan 0.000 0.418 93 V N 5.416 125.344 119.914 0.023 0.000 2.417 93 V HA 0.367 4.485 4.120 -0.002 0.000 0.291 93 V C -0.142 175.962 176.094 0.017 0.000 1.024 93 V CA -0.662 61.644 62.300 0.010 0.000 0.861 93 V CB 1.840 33.658 31.823 -0.009 0.000 0.985 93 V HN 0.432 nan 8.190 nan 0.000 0.436 94 V N 6.144 126.069 119.914 0.019 0.000 2.294 94 V HA 0.411 4.530 4.120 -0.002 0.000 0.272 94 V C 0.136 176.241 176.094 0.017 0.000 1.027 94 V CA -0.188 62.123 62.300 0.018 0.000 0.823 94 V CB 0.875 32.709 31.823 0.018 0.000 1.030 94 V HN 0.765 nan 8.190 nan 0.000 0.457 95 M N 4.715 124.324 119.600 0.015 0.000 2.300 95 M HA 0.478 4.956 4.480 -0.002 0.000 0.348 95 M C -1.677 174.632 176.300 0.015 0.000 1.151 95 M CA -1.415 53.894 55.300 0.016 0.000 1.046 95 M CB 1.501 34.109 32.600 0.014 0.000 1.647 95 M HN 0.424 nan 8.290 nan 0.000 0.451 128 A N 1.210 124.034 122.820 0.006 0.000 2.014 128 A HA 0.079 4.398 4.320 -0.002 0.000 0.210 128 A C 2.073 179.660 177.584 0.005 0.000 1.188 128 A CA 1.082 53.125 52.037 0.009 0.000 0.731 128 A CB -0.295 18.718 19.000 0.021 0.000 0.858 128 A HN 0.560 nan 8.150 nan 0.000 0.464 129 R N 0.443 120.947 120.500 0.007 0.000 2.105 129 R HA -0.096 4.243 4.340 -0.002 0.000 0.239 129 R C 1.988 178.282 176.300 -0.009 0.000 1.135 129 R CA 1.688 57.790 56.100 0.004 0.000 0.967 129 R CB -1.083 29.220 30.300 0.005 0.000 0.861 129 R HN 0.326 nan 8.270 nan 0.000 0.442 130 A N 2.012 124.824 122.820 -0.014 0.000 1.902 130 A HA -0.025 4.293 4.320 -0.002 0.000 0.217 130 A C 2.492 180.051 177.584 -0.042 0.000 1.181 130 A CA 1.136 53.158 52.037 -0.024 0.000 0.623 130 A CB -0.494 18.494 19.000 -0.021 0.000 0.818 130 A HN 0.277 nan 8.150 nan 0.000 0.443 131 L N -0.787 120.408 121.223 -0.046 0.000 2.201 131 L HA -0.211 4.128 4.340 -0.002 0.000 0.212 131 L C 2.848 179.653 176.870 -0.108 0.000 1.105 131 L CA 1.532 56.322 54.840 -0.084 0.000 0.775 131 L CB -0.372 41.649 42.059 -0.063 0.000 0.913 131 L HN 0.624 nan 8.230 nan 0.000 0.440 132 Q N 0.391 120.162 119.800 -0.049 0.000 2.020 132 Q HA -0.237 4.102 4.340 -0.002 0.000 0.202 132 Q C 1.957 177.932 176.000 -0.043 0.000 0.982 132 Q CA 1.788 57.577 55.803 -0.024 0.000 0.838 132 Q CB 0.062 28.806 28.738 0.010 0.000 0.899 132 Q HN 0.537 nan 8.270 nan 0.000 0.423 133 E N 0.292 120.468 120.200 -0.039 0.000 2.051 133 E HA -0.238 4.111 4.350 -0.002 0.000 0.192 133 E C 1.952 178.515 176.600 -0.062 0.000 0.991 133 E CA 1.248 57.626 56.400 -0.037 0.000 0.799 133 E CB -0.071 29.612 29.700 -0.028 0.000 0.748 133 E HN 0.393 nan 8.360 nan 0.000 0.449 134 E N 0.473 120.623 120.200 -0.083 0.000 2.021 134 E HA -0.219 4.130 4.350 -0.002 0.000 0.200 134 E C 2.195 178.702 176.600 -0.156 0.000 1.015 134 E CA 2.679 59.016 56.400 -0.106 0.000 0.824 134 E CB -0.098 29.534 29.700 -0.114 0.000 0.762 134 E HN 0.320 nan 8.360 nan 0.000 0.454 135 T N -3.803 110.588 114.554 -0.272 0.000 2.978 135 T HA 0.179 4.527 4.350 -0.002 0.000 0.262 135 T C 1.597 176.153 174.700 -0.240 0.000 1.063 135 T CA 0.740 62.570 62.100 -0.449 0.000 1.140 135 T CB -0.046 68.100 68.868 -1.204 0.000 0.886 135 T HN 0.539 nan 8.240 nan 0.000 0.470 136 G N 0.704 109.430 108.800 -0.125 0.000 2.137 136 G HA2 -0.197 3.761 3.960 -0.002 0.000 0.237 136 G HA3 -0.197 3.761 3.960 -0.002 0.000 0.237 136 G C -0.181 174.824 174.900 0.176 0.000 1.002 136 G CA -0.087 45.026 45.100 0.023 0.000 0.702 136 G HN 0.538 nan 8.290 nan 0.000 0.515 137 Y N 0.364 120.657 120.300 -0.011 0.000 2.326 137 Y HA 0.581 5.130 4.550 -0.002 0.000 0.333 137 Y C 1.031 176.925 175.900 -0.010 0.000 1.240 137 Y CA -1.074 57.017 58.100 -0.014 0.000 1.365 137 Y CB 0.699 39.149 38.460 -0.016 0.000 1.289 137 Y HN 0.504 nan 8.280 nan 0.000 0.548 138 A N 3.682 126.575 122.820 0.122 0.000 2.366 138 A HA 0.431 4.749 4.320 -0.002 0.000 0.272 138 A C -0.582 177.039 177.584 0.062 0.000 1.135 138 A CA -0.610 51.463 52.037 0.060 0.000 0.804 138 A CB -0.084 18.922 19.000 0.010 0.000 1.064 138 A HN 0.793 nan 8.150 nan 0.000 0.499 139 L N 4.021 125.282 121.223 0.063 0.000 2.264 139 L HA 0.528 4.866 4.340 -0.002 0.000 0.289 139 L C -0.923 175.994 176.870 0.078 0.000 1.044 139 L CA -0.504 54.378 54.840 0.070 0.000 0.807 139 L CB 0.466 42.567 42.059 0.070 0.000 1.192 139 L HN 0.630 nan 8.230 nan 0.000 0.425 140 I N 4.633 125.261 120.570 0.096 0.000 2.307 140 I HA 0.185 4.353 4.170 -0.002 0.000 0.289 140 I C -0.217 176.039 176.117 0.231 0.000 1.021 140 I CA -0.618 60.768 61.300 0.144 0.000 1.224 140 I CB 0.957 39.029 38.000 0.119 0.000 1.376 140 I HN 0.601 nan 8.210 nan 0.000 0.470 141 H N 8.955 128.042 119.070 0.028 0.000 2.732 141 H HA 0.159 4.714 4.556 -0.002 0.000 0.351 141 H C -1.459 173.684 175.328 -0.307 0.000 1.090 141 H CA -1.008 54.960 56.048 -0.133 0.000 1.431 141 H CB 1.258 30.888 29.762 -0.220 0.000 1.447 141 H HN 0.329 nan 8.280 nan 0.000 0.582 142 P HA -0.133 nan 4.420 nan 0.000 0.222 142 P C 0.086 177.312 177.300 -0.124 0.000 1.147 142 P CA 1.411 63.933 63.100 -0.963 0.000 0.790 142 P CB 0.185 31.466 31.700 -0.698 0.000 0.780 143 F N -3.627 116.358 119.950 0.058 0.000 2.706 143 F HA 0.417 4.942 4.527 -0.003 0.000 0.370 143 F C 0.298 176.215 175.800 0.196 0.000 0.828 143 F CA -0.468 57.625 58.000 0.154 0.000 1.028 143 F CB -0.823 38.249 39.000 0.120 0.000 0.981 143 F HN -0.368 nan 8.300 nan 0.000 0.617 144 D N 2.891 123.294 120.400 0.004 0.000 2.845 144 D HA 0.173 4.811 4.640 -0.002 0.000 0.235 144 D C -0.961 175.268 176.300 -0.119 0.000 1.158 144 D CA 0.724 54.652 54.000 -0.121 0.000 0.990 144 D CB -0.264 40.234 40.800 -0.504 0.000 1.094 144 D HN 0.362 nan 8.370 nan 0.000 0.486 145 D N 0.625 121.040 120.400 0.025 0.000 2.861 145 D HA 0.070 4.708 4.640 -0.002 0.000 0.216 145 D C -1.989 174.348 176.300 0.063 0.000 1.323 145 D CA -1.436 52.581 54.000 0.028 0.000 0.917 145 D CB 2.544 43.373 40.800 0.049 0.000 1.582 145 D HN -0.076 nan 8.370 nan 0.000 0.576 146 P HA -0.156 nan 4.420 nan 0.000 0.216 146 P C 1.831 179.172 177.300 0.068 0.000 1.154 146 P CA 0.871 64.005 63.100 0.057 0.000 0.865 146 P CB 0.632 32.357 31.700 0.042 0.000 0.789 147 L N -1.197 120.064 121.223 0.064 0.000 2.141 147 L HA -0.095 4.243 4.340 -0.002 0.000 0.209 147 L C 2.747 179.671 176.870 0.091 0.000 1.094 147 L CA 0.938 55.819 54.840 0.069 0.000 0.763 147 L CB -0.719 41.373 42.059 0.055 0.000 0.908 147 L HN -0.150 nan 8.230 nan 0.000 0.437 148 V N 0.119 120.096 119.914 0.105 0.000 2.323 148 V HA -0.254 3.865 4.120 -0.002 0.000 0.244 148 V C 2.299 178.487 176.094 0.157 0.000 1.041 148 V CA 1.605 63.990 62.300 0.141 0.000 1.025 148 V CB -0.200 31.713 31.823 0.151 0.000 0.656 148 V HN 0.289 nan 8.190 nan 0.000 0.451 149 I N 0.666 121.321 120.570 0.141 0.000 2.163 149 I HA -0.265 3.904 4.170 -0.002 0.000 0.243 149 I C 2.717 178.900 176.117 0.111 0.000 1.085 149 I CA 1.589 62.969 61.300 0.132 0.000 1.347 149 I CB -0.681 37.386 38.000 0.111 0.000 1.044 149 I HN 0.296 nan 8.210 nan 0.000 0.408 150 A N 1.120 124.000 122.820 0.101 0.000 1.908 150 A HA -0.163 4.156 4.320 -0.002 0.000 0.218 150 A C 2.450 180.102 177.584 0.113 0.000 1.181 150 A CA 2.087 54.181 52.037 0.096 0.000 0.627 150 A CB -1.508 17.544 19.000 0.088 0.000 0.818 150 A HN 0.474 nan 8.150 nan 0.000 0.445 151 G N -0.848 108.027 108.800 0.125 0.000 2.459 151 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.217 151 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.217 151 G C 1.489 176.491 174.900 0.171 0.000 1.183 151 G CA 1.071 46.257 45.100 0.144 0.000 0.776 151 G HN 0.508 nan 8.290 nan 0.000 0.552 152 Q N 0.600 120.515 119.800 0.192 0.000 2.135 152 Q HA -0.083 4.255 4.340 -0.002 0.000 0.204 152 Q C 2.719 178.769 176.000 0.084 0.000 0.981 152 Q CA 1.460 57.381 55.803 0.196 0.000 0.856 152 Q CB -1.242 27.607 28.738 0.185 0.000 0.902 152 Q HN 0.458 nan 8.270 nan 0.000 0.425 153 G N 1.374 110.219 108.800 0.076 0.000 2.498 153 G HA2 -0.250 3.708 3.960 -0.002 0.000 0.219 153 G HA3 -0.250 3.708 3.960 -0.002 0.000 0.219 153 G C 1.508 176.442 174.900 0.057 0.000 1.119 153 G CA 1.521 46.649 45.100 0.046 0.000 0.766 153 G HN 0.546 nan 8.290 nan 0.000 0.552 154 T N -1.307 113.309 114.554 0.104 0.000 2.977 154 T HA 0.196 4.544 4.350 -0.002 0.000 0.271 154 T C 2.429 177.176 174.700 0.077 0.000 1.105 154 T CA 1.380 63.554 62.100 0.123 0.000 1.116 154 T CB -0.156 68.870 68.868 0.263 0.000 0.878 154 T HN 0.295 nan 8.240 nan 0.000 0.509 155 A N 1.440 124.301 122.820 0.069 0.000 2.015 155 A HA 0.343 4.662 4.320 -0.002 0.000 0.219 155 A C 2.605 180.188 177.584 -0.002 0.000 1.163 155 A CA 1.236 53.298 52.037 0.042 0.000 0.646 155 A CB -1.314 17.702 19.000 0.027 0.000 0.806 155 A HN 0.598 nan 8.150 nan 0.000 0.448 156 G N -0.321 108.471 108.800 -0.013 0.000 2.408 156 G HA2 -0.044 3.914 3.960 -0.002 0.000 0.215 156 G HA3 -0.044 3.914 3.960 -0.002 0.000 0.215 156 G C 1.496 176.375 174.900 -0.034 0.000 1.156 156 G CA 0.798 45.883 45.100 -0.025 0.000 0.793 156 G HN 0.419 nan 8.290 nan 0.000 0.535 157 L N -0.022 121.174 121.223 -0.046 0.000 2.093 157 L HA 0.005 4.343 4.340 -0.002 0.000 0.208 157 L C 2.828 179.620 176.870 -0.130 0.000 1.085 157 L CA 0.998 55.784 54.840 -0.090 0.000 0.755 157 L CB -0.323 41.651 42.059 -0.142 0.000 0.904 157 L HN 0.264 nan 8.230 nan 0.000 0.435 158 E N 0.277 120.404 120.200 -0.121 0.000 2.047 158 E HA -0.251 4.098 4.350 -0.002 0.000 0.191 158 E C 2.233 178.794 176.600 -0.065 0.000 0.987 158 E CA 1.089 57.429 56.400 -0.100 0.000 0.799 158 E CB -0.153 29.529 29.700 -0.031 0.000 0.752 158 E HN 0.379 nan 8.360 nan 0.000 0.449 159 L N 1.108 122.303 121.223 -0.046 0.000 1.990 159 L HA -0.255 4.084 4.340 -0.002 0.000 0.213 159 L C 2.247 179.081 176.870 -0.061 0.000 1.072 159 L CA 1.438 56.252 54.840 -0.044 0.000 0.755 159 L CB -0.183 41.856 42.059 -0.033 0.000 0.889 159 L HN 0.175 nan 8.230 nan 0.000 0.432 160 L N -0.403 120.785 121.223 -0.057 0.000 2.083 160 L HA -0.176 4.163 4.340 -0.002 0.000 0.209 160 L C 2.835 179.658 176.870 -0.079 0.000 1.083 160 L CA 1.046 55.850 54.840 -0.060 0.000 0.752 160 L CB -0.871 41.170 42.059 -0.029 0.000 0.899 160 L HN 0.405 nan 8.230 nan 0.000 0.433 161 A N -0.287 122.487 122.820 -0.076 0.000 1.898 161 A HA -0.215 4.103 4.320 -0.002 0.000 0.216 161 A C 2.219 179.755 177.584 -0.080 0.000 1.181 161 A CA 1.328 53.320 52.037 -0.074 0.000 0.620 161 A CB -0.374 18.578 19.000 -0.082 0.000 0.819 161 A HN 0.450 nan 8.150 nan 0.000 0.442 162 Q N -0.625 119.129 119.800 -0.077 0.000 2.119 162 Q HA -0.006 4.333 4.340 -0.002 0.000 0.201 162 Q C 2.363 178.298 176.000 -0.108 0.000 0.972 162 Q CA 1.220 56.979 55.803 -0.073 0.000 0.847 162 Q CB -0.340 28.366 28.738 -0.053 0.000 0.903 162 Q HN 0.669 nan 8.270 nan 0.000 0.433 163 A N 0.874 123.609 122.820 -0.141 0.000 1.898 163 A HA -0.060 4.259 4.320 -0.002 0.000 0.216 163 A C 2.280 179.652 177.584 -0.353 0.000 1.181 163 A CA 1.466 53.372 52.037 -0.218 0.000 0.620 163 A CB -1.079 17.790 19.000 -0.218 0.000 0.819 163 A HN 0.459 nan 8.150 nan 0.000 0.442 164 G N -0.615 107.992 108.800 -0.321 0.000 2.418 164 G HA2 -0.254 3.704 3.960 -0.002 0.000 0.217 164 G HA3 -0.254 3.704 3.960 -0.002 0.000 0.217 164 G C 1.723 176.504 174.900 -0.198 0.000 1.158 164 G CA 0.934 45.829 45.100 -0.342 0.000 0.771 164 G HN 0.514 nan 8.290 nan 0.000 0.545 165 R N -0.296 120.128 120.500 -0.128 0.000 2.120 165 R HA 0.084 4.422 4.340 -0.002 0.000 0.234 165 R C 2.309 178.561 176.300 -0.079 0.000 1.123 165 R CA 1.076 57.131 56.100 -0.074 0.000 0.975 165 R CB -0.224 30.044 30.300 -0.055 0.000 0.866 165 R HN 0.377 nan 8.270 nan 0.000 0.446 166 M N -1.105 118.423 119.600 -0.120 0.000 2.541 166 M HA 0.109 4.588 4.480 -0.002 0.000 0.252 166 M C 0.996 177.231 176.300 -0.110 0.000 1.125 166 M CA 0.912 56.151 55.300 -0.101 0.000 1.091 166 M CB 0.695 33.231 32.600 -0.106 0.000 1.420 166 M HN 0.450 nan 8.290 nan 0.000 0.486 167 G N 1.154 109.844 108.800 -0.183 0.000 2.147 167 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.244 167 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.244 167 G C -0.124 174.676 174.900 -0.168 0.000 1.005 167 G CA -0.083 44.948 45.100 -0.116 0.000 0.713 167 G HN 0.336 nan 8.290 nan 0.000 0.515 168 V N 0.222 119.908 119.914 -0.381 0.000 2.459 168 V HA 0.764 4.882 4.120 -0.002 0.000 0.295 168 V C -0.325 175.451 176.094 -0.531 0.000 1.029 168 V CA -0.704 61.450 62.300 -0.244 0.000 0.874 168 V CB 1.455 33.198 31.823 -0.134 0.000 0.985 168 V HN 0.219 nan 8.190 nan 0.000 0.438 169 F N 5.694 125.641 119.950 -0.005 0.000 2.434 169 F HA 0.499 5.025 4.527 -0.002 0.000 0.355 169 F C -1.883 173.914 175.800 -0.006 0.000 1.115 169 F CA -2.326 55.670 58.000 -0.007 0.000 1.010 169 F CB 1.508 40.504 39.000 -0.008 0.000 1.234 169 F HN 0.332 nan 8.300 nan 0.000 0.439 170 P HA 0.161 nan 4.420 nan 0.000 0.275 170 P C 0.638 177.980 177.300 0.069 0.000 1.227 170 P CA -0.096 63.039 63.100 0.059 0.000 0.781 170 P CB 1.585 33.297 31.700 0.019 0.000 0.906 171 G N 1.332 110.163 108.800 0.051 0.000 2.650 171 G HA2 0.326 4.285 3.960 -0.002 0.000 0.214 171 G HA3 0.326 4.285 3.960 -0.002 0.000 0.214 171 G C 0.382 175.297 174.900 0.024 0.000 1.136 171 G CA 0.548 45.671 45.100 0.038 0.000 0.789 171 G HN 0.892 nan 8.290 nan 0.000 0.536 172 A N -1.226 121.605 122.820 0.019 0.000 2.605 172 A HA 0.641 4.960 4.320 -0.002 0.000 0.294 172 A C -1.737 175.848 177.584 0.002 0.000 1.062 172 A CA -0.405 51.636 52.037 0.007 0.000 0.682 172 A CB 1.532 20.533 19.000 0.002 0.000 1.278 172 A HN 0.378 nan 8.150 nan 0.000 0.410 173 V N 1.813 121.723 119.914 -0.007 0.000 2.487 173 V HA 0.583 4.702 4.120 -0.002 0.000 0.298 173 V C -0.602 175.479 176.094 -0.022 0.000 1.028 173 V CA -0.339 61.953 62.300 -0.014 0.000 0.860 173 V CB 1.356 33.168 31.823 -0.019 0.000 0.991 173 V HN 0.725 nan 8.190 nan 0.000 0.427 174 L N 4.026 125.236 121.223 -0.022 0.000 2.365 174 L HA 0.998 5.336 4.340 -0.002 0.000 0.273 174 L C -0.089 176.761 176.870 -0.032 0.000 1.000 174 L CA -0.608 54.216 54.840 -0.027 0.000 0.819 174 L CB 1.919 43.967 42.059 -0.019 0.000 1.284 174 L HN 0.746 nan 8.230 nan 0.000 0.418 175 A N 3.704 126.499 122.820 -0.043 0.000 2.572 175 A HA 0.911 5.229 4.320 -0.002 0.000 0.295 175 A C -2.864 174.693 177.584 -0.044 0.000 1.072 175 A CA -1.352 50.653 52.037 -0.054 0.000 0.691 175 A CB 2.125 21.067 19.000 -0.095 0.000 1.291 175 A HN 0.425 nan 8.150 nan 0.000 0.404 176 P HA 0.393 nan 4.420 nan 0.000 0.272 176 P C -0.754 176.531 177.300 -0.025 0.000 1.223 176 P CA -0.029 63.066 63.100 -0.009 0.000 0.784 176 P CB 1.065 32.784 31.700 0.031 0.000 0.923 177 V N 1.549 121.449 119.914 -0.023 0.000 2.443 177 V HA 0.542 4.660 4.120 -0.002 0.000 0.293 177 V C 0.903 176.964 176.094 -0.054 0.000 1.021 177 V CA -0.028 62.246 62.300 -0.043 0.000 0.848 177 V CB 1.131 32.929 31.823 -0.043 0.000 0.998 177 V HN 0.878 nan 8.190 nan 0.000 0.424 178 G N 3.098 111.842 108.800 -0.093 0.000 2.446 178 G HA2 0.351 4.310 3.960 -0.002 0.000 0.202 178 G HA3 0.351 4.310 3.960 -0.002 0.000 0.202 178 G C 1.205 175.907 174.900 -0.330 0.000 1.842 178 G CA 0.704 45.720 45.100 -0.141 0.000 0.703 178 G HN 0.829 nan 8.290 nan 0.000 0.731 179 G N -0.491 107.931 108.800 -0.630 0.000 2.430 179 G HA2 0.352 4.311 3.960 -0.002 0.000 0.216 179 G HA3 0.352 4.311 3.960 -0.002 0.000 0.216 179 G C 1.273 175.695 174.900 -0.797 0.000 1.146 179 G CA 1.342 45.498 45.100 -1.573 0.000 0.793 179 G HN 1.866 nan 8.290 nan 0.000 0.537 180 G N -1.268 107.330 108.800 -0.337 0.000 2.211 180 G HA2 -0.098 3.860 3.960 -0.002 0.000 0.201 180 G HA3 -0.098 3.860 3.960 -0.002 0.000 0.201 180 G C 1.333 176.243 174.900 0.018 0.000 0.997 180 G CA 0.747 45.789 45.100 -0.096 0.000 0.652 180 G HN 0.971 nan 8.290 nan 0.000 0.500 181 G N 0.862 109.720 108.800 0.098 0.000 2.459 181 G HA2 0.061 4.020 3.960 -0.002 0.000 0.217 181 G HA3 0.061 4.020 3.960 -0.002 0.000 0.217 181 G C 1.789 176.741 174.900 0.088 0.000 1.183 181 G CA 1.784 46.996 45.100 0.186 0.000 0.776 181 G HN 1.091 nan 8.290 nan 0.000 0.552 182 L N 0.471 121.704 121.223 0.018 0.000 1.970 182 L HA 0.025 4.364 4.340 -0.002 0.000 0.212 182 L C 2.615 179.398 176.870 -0.145 0.000 1.071 182 L CA 1.585 56.295 54.840 -0.216 0.000 0.751 182 L CB -0.657 41.050 42.059 -0.588 0.000 0.889 182 L HN 0.212 nan 8.230 nan 0.000 0.432 183 L N -0.933 120.228 121.223 -0.103 0.000 2.127 183 L HA -0.208 4.130 4.340 -0.002 0.000 0.211 183 L C 2.470 179.315 176.870 -0.041 0.000 1.089 183 L CA 1.435 56.232 54.840 -0.073 0.000 0.757 183 L CB -0.521 41.504 42.059 -0.058 0.000 0.899 183 L HN 0.505 nan 8.230 nan 0.000 0.434 184 A N -0.387 122.425 122.820 -0.013 0.000 1.872 184 A HA -0.086 4.232 4.320 -0.002 0.000 0.214 184 A C 2.302 179.891 177.584 0.008 0.000 1.187 184 A CA 1.421 53.462 52.037 0.007 0.000 0.614 184 A CB -1.152 17.872 19.000 0.041 0.000 0.826 184 A HN 0.465 nan 8.150 nan 0.000 0.442 185 G N -0.186 108.623 108.800 0.014 0.000 2.421 185 G HA2 -0.133 3.826 3.960 -0.002 0.000 0.216 185 G HA3 -0.133 3.826 3.960 -0.002 0.000 0.216 185 G C 1.422 176.320 174.900 -0.003 0.000 1.171 185 G CA 1.227 46.338 45.100 0.019 0.000 0.775 185 G HN 0.324 nan 8.290 nan 0.000 0.543 186 L N 1.432 122.635 121.223 -0.034 0.000 2.012 186 L HA 0.021 4.360 4.340 -0.002 0.000 0.210 186 L C 3.309 180.163 176.870 -0.026 0.000 1.073 186 L CA 1.845 56.660 54.840 -0.041 0.000 0.748 186 L CB -0.981 41.035 42.059 -0.071 0.000 0.891 186 L HN 0.295 nan 8.230 nan 0.000 0.431 187 A N -1.783 121.022 122.820 -0.027 0.000 1.940 187 A HA -0.226 4.093 4.320 -0.002 0.000 0.219 187 A C 2.329 179.906 177.584 -0.012 0.000 1.176 187 A CA 2.323 54.346 52.037 -0.022 0.000 0.631 187 A CB -1.009 17.974 19.000 -0.027 0.000 0.814 187 A HN 0.465 nan 8.150 nan 0.000 0.446 188 T N 0.143 114.695 114.554 -0.004 0.000 2.746 188 T HA 0.018 4.366 4.350 -0.002 0.000 0.267 188 T C 2.211 176.916 174.700 0.008 0.000 1.039 188 T CA 1.510 63.613 62.100 0.005 0.000 1.142 188 T CB -0.387 68.491 68.868 0.017 0.000 0.866 188 T HN 0.599 nan 8.240 nan 0.000 0.444 189 A N 0.952 123.776 122.820 0.007 0.000 1.855 189 A HA -0.004 4.315 4.320 -0.002 0.000 0.215 189 A C 2.581 180.166 177.584 0.002 0.000 1.191 189 A CA 1.228 53.270 52.037 0.007 0.000 0.613 189 A CB -0.965 18.037 19.000 0.003 0.000 0.829 189 A HN 0.335 nan 8.150 nan 0.000 0.442 190 V N -0.084 119.828 119.914 -0.003 0.000 2.358 190 V HA -0.195 3.924 4.120 -0.002 0.000 0.246 190 V C 2.507 178.602 176.094 0.001 0.000 1.047 190 V CA 2.347 64.646 62.300 -0.001 0.000 1.035 190 V CB -0.582 31.238 31.823 -0.005 0.000 0.658 190 V HN 0.420 nan 8.190 nan 0.000 0.452 191 K N 0.463 120.861 120.400 -0.003 0.000 2.217 191 K HA 0.082 4.400 4.320 -0.002 0.000 0.202 191 K C 2.099 178.697 176.600 -0.003 0.000 1.051 191 K CA 1.187 57.471 56.287 -0.005 0.000 0.952 191 K CB -0.660 31.834 32.500 -0.010 0.000 0.736 191 K HN 0.450 nan 8.250 nan 0.000 0.453 192 A N -0.023 122.797 122.820 -0.000 0.000 1.969 192 A HA -0.060 4.258 4.320 -0.002 0.000 0.218 192 A C 1.959 179.543 177.584 -0.000 0.000 1.169 192 A CA 1.221 53.258 52.037 0.000 0.000 0.635 192 A CB -0.324 18.678 19.000 0.004 0.000 0.810 192 A HN 0.216 nan 8.150 nan 0.000 0.445 193 L N -0.838 120.387 121.223 0.004 0.000 2.269 193 L HA 0.092 4.431 4.340 -0.002 0.000 0.200 193 L C 0.651 177.528 176.870 0.012 0.000 1.069 193 L CA 0.984 55.828 54.840 0.008 0.000 0.804 193 L CB 0.102 42.170 42.059 0.014 0.000 0.987 193 L HN 0.406 nan 8.230 nan 0.000 0.468 194 S N -1.239 114.470 115.700 0.015 0.000 2.496 194 S HA 0.325 4.794 4.470 -0.002 0.000 0.221 194 S C -2.074 172.530 174.600 0.007 0.000 1.260 194 S CA -1.086 57.123 58.200 0.014 0.000 1.181 194 S CB 1.092 64.314 63.200 0.036 0.000 1.136 194 S HN -0.087 nan 8.310 nan 0.000 0.467 195 P HA -0.123 nan 4.420 nan 0.000 0.222 195 P C 1.470 178.767 177.300 -0.006 0.000 1.147 195 P CA 1.299 64.395 63.100 -0.006 0.000 0.790 195 P CB -0.415 31.279 31.700 -0.009 0.000 0.780 196 T N -4.356 110.195 114.554 -0.005 0.000 3.085 196 T HA 0.006 4.355 4.350 -0.002 0.000 0.263 196 T C 0.909 175.610 174.700 0.001 0.000 1.127 196 T CA 0.402 62.499 62.100 -0.005 0.000 1.103 196 T CB -1.294 67.568 68.868 -0.010 0.000 0.921 196 T HN -0.010 nan 8.240 nan 0.000 0.510 197 T N 3.581 118.140 114.554 0.008 0.000 2.851 197 T HA 0.423 4.771 4.350 -0.002 0.000 0.298 197 T C -0.185 174.517 174.700 0.003 0.000 0.977 197 T CA -0.644 61.465 62.100 0.014 0.000 1.126 197 T CB 0.553 69.436 68.868 0.026 0.000 0.916 197 T HN 0.043 nan 8.240 nan 0.000 0.529 198 L N 4.655 125.879 121.223 0.002 0.000 2.367 198 L HA 0.311 4.650 4.340 -0.002 0.000 0.275 198 L C -0.123 176.740 176.870 -0.012 0.000 1.129 198 L CA 0.185 55.021 54.840 -0.007 0.000 0.839 198 L CB 0.882 42.937 42.059 -0.007 0.000 1.133 198 L HN 0.396 nan 8.230 nan 0.000 0.453 199 V N 6.168 126.070 119.914 -0.019 0.000 2.409 199 V HA 0.531 4.649 4.120 -0.002 0.000 0.291 199 V C -0.143 175.931 176.094 -0.033 0.000 1.020 199 V CA -0.597 61.687 62.300 -0.026 0.000 0.848 199 V CB 1.695 33.502 31.823 -0.027 0.000 0.990 199 V HN 0.499 nan 8.190 nan 0.000 0.430 200 L N 3.968 125.169 121.223 -0.037 0.000 2.401 200 L HA 0.832 5.170 4.340 -0.002 0.000 0.266 200 L C 0.544 177.384 176.870 -0.050 0.000 0.991 200 L CA -0.475 54.337 54.840 -0.046 0.000 0.818 200 L CB 2.247 44.275 42.059 -0.053 0.000 1.321 200 L HN 0.713 nan 8.230 nan 0.000 0.413 201 G N 1.192 109.961 108.800 -0.051 0.000 2.462 201 G HA2 0.691 4.650 3.960 -0.002 0.000 0.319 201 G HA3 0.691 4.650 3.960 -0.002 0.000 0.319 201 G C -1.111 173.756 174.900 -0.054 0.000 1.171 201 G CA -0.458 44.613 45.100 -0.049 0.000 0.920 201 G HN 0.301 nan 8.290 nan 0.000 0.499 202 V N 0.833 120.722 119.914 -0.043 0.000 2.686 202 V HA 0.589 4.708 4.120 -0.002 0.000 0.306 202 V C -0.526 175.555 176.094 -0.020 0.000 1.065 202 V CA -0.742 61.535 62.300 -0.039 0.000 0.894 202 V CB 1.580 33.386 31.823 -0.028 0.000 1.004 202 V HN 1.044 nan 8.190 nan 0.000 0.424 203 E N 4.234 124.425 120.200 -0.015 0.000 2.383 203 E HA 0.633 4.982 4.350 -0.002 0.000 0.275 203 E C -3.213 173.392 176.600 0.008 0.000 0.918 203 E CA -2.445 53.953 56.400 -0.004 0.000 0.764 203 E CB 2.870 32.564 29.700 -0.009 0.000 1.252 203 E HN 0.338 nan 8.360 nan 0.000 0.449 204 P HA -0.048 nan 4.420 nan 0.000 0.269 204 P C 0.188 177.498 177.300 0.018 0.000 1.209 204 P CA 0.117 63.228 63.100 0.018 0.000 0.776 204 P CB 0.520 32.228 31.700 0.014 0.000 0.876 205 E N 2.328 122.543 120.200 0.024 0.000 2.204 205 E HA -0.177 4.172 4.350 -0.002 0.000 0.195 205 E C 1.340 177.950 176.600 0.016 0.000 0.990 205 E CA 1.118 57.532 56.400 0.024 0.000 0.821 205 E CB -0.627 29.091 29.700 0.030 0.000 0.750 205 E HN 0.398 nan 8.360 nan 0.000 0.477 206 A N 1.084 123.912 122.820 0.013 0.000 2.239 206 A HA 0.328 4.646 4.320 -0.002 0.000 0.209 206 A C 1.490 179.079 177.584 0.007 0.000 1.171 206 A CA 0.773 52.815 52.037 0.009 0.000 0.768 206 A CB -0.052 18.953 19.000 0.008 0.000 0.790 206 A HN 0.328 nan 8.150 nan 0.000 0.478 207 A N 0.834 123.658 122.820 0.007 0.000 3.448 207 A HA 0.434 4.752 4.320 -0.002 0.000 0.232 207 A C -0.280 177.305 177.584 0.002 0.000 1.018 207 A CA 0.055 52.094 52.037 0.003 0.000 0.996 207 A CB -0.117 18.884 19.000 0.002 0.000 1.283 207 A HN 0.277 nan 8.150 nan 0.000 0.586 208 D N -0.301 120.101 120.400 0.005 0.000 2.881 208 D HA 0.049 4.688 4.640 -0.002 0.000 0.240 208 D C 0.507 176.810 176.300 0.005 0.000 1.249 208 D CA 0.271 54.275 54.000 0.005 0.000 0.839 208 D CB -0.199 40.606 40.800 0.010 0.000 1.042 208 D HN 0.573 nan 8.370 nan 0.000 0.475 209 D N 0.211 120.611 120.400 -0.000 0.000 2.144 209 D HA -0.149 4.490 4.640 -0.002 0.000 0.200 209 D C 1.931 178.235 176.300 0.006 0.000 0.978 209 D CA 1.064 55.062 54.000 -0.003 0.000 0.833 209 D CB -0.179 40.613 40.800 -0.012 0.000 0.961 209 D HN 0.194 nan 8.370 nan 0.000 0.470 210 A N 0.479 123.305 122.820 0.010 0.000 1.930 210 A HA -0.165 4.153 4.320 -0.002 0.000 0.217 210 A C 2.166 179.782 177.584 0.054 0.000 1.175 210 A CA 1.640 53.699 52.037 0.038 0.000 0.627 210 A CB -0.737 18.273 19.000 0.018 0.000 0.815 210 A HN 0.257 nan 8.150 nan 0.000 0.443 211 K N -0.404 120.013 120.400 0.027 0.000 2.001 211 K HA -0.154 4.165 4.320 -0.002 0.000 0.208 211 K C 2.250 178.873 176.600 0.037 0.000 1.048 211 K CA 1.448 57.750 56.287 0.024 0.000 0.932 211 K CB -0.187 32.318 32.500 0.008 0.000 0.715 211 K HN 0.362 nan 8.250 nan 0.000 0.437 212 R N 0.285 120.804 120.500 0.031 0.000 2.105 212 R HA -0.072 4.267 4.340 -0.002 0.000 0.239 212 R C 2.461 178.791 176.300 0.051 0.000 1.135 212 R CA 1.821 57.939 56.100 0.031 0.000 0.967 212 R CB -0.236 30.074 30.300 0.016 0.000 0.861 212 R HN 0.158 nan 8.270 nan 0.000 0.442 213 S N 0.823 116.563 115.700 0.066 0.000 2.368 213 S HA -0.073 4.396 4.470 -0.002 0.000 0.225 213 S C 1.802 176.554 174.600 0.253 0.000 1.030 213 S CA 0.971 59.240 58.200 0.115 0.000 0.999 213 S CB -0.152 63.100 63.200 0.087 0.000 0.844 213 S HN 0.237 nan 8.310 nan 0.000 0.459 214 L N 1.034 122.379 121.223 0.204 0.000 2.275 214 L HA -0.084 4.254 4.340 -0.002 0.000 0.215 214 L C 2.325 179.248 176.870 0.088 0.000 1.119 214 L CA 1.050 55.974 54.840 0.139 0.000 0.790 214 L CB -0.476 41.618 42.059 0.059 0.000 0.919 214 L HN 0.403 nan 8.230 nan 0.000 0.443 215 E N 0.087 120.333 120.200 0.078 0.000 2.102 215 E HA -0.050 4.299 4.350 -0.002 0.000 0.190 215 E C 2.262 178.898 176.600 0.060 0.000 0.971 215 E CA 0.872 57.304 56.400 0.052 0.000 0.821 215 E CB -0.035 29.687 29.700 0.037 0.000 0.777 215 E HN 0.417 nan 8.360 nan 0.000 0.460 216 A N 0.541 123.405 122.820 0.072 0.000 2.067 216 A HA 0.139 4.457 4.320 -0.002 0.000 0.217 216 A C 1.917 179.560 177.584 0.099 0.000 1.156 216 A CA 1.070 53.145 52.037 0.065 0.000 0.683 216 A CB -0.519 18.505 19.000 0.041 0.000 0.808 216 A HN 0.361 nan 8.150 nan 0.000 0.455 217 G N -1.186 107.718 108.800 0.173 0.000 2.155 217 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.257 217 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.257 217 G C 0.202 175.311 174.900 0.348 0.000 0.983 217 G CA 0.586 45.834 45.100 0.247 0.000 0.676 217 G HN 0.747 nan 8.290 nan 0.000 0.528 218 R N -1.096 119.524 120.500 0.200 0.000 2.808 218 R HA 0.607 4.946 4.340 -0.002 0.000 0.272 218 R C -0.128 175.920 176.300 -0.421 0.000 0.995 218 R CA -1.214 54.841 56.100 -0.075 0.000 0.917 218 R CB 1.445 31.718 30.300 -0.045 0.000 1.217 218 R HN 0.126 nan 8.270 nan 0.000 0.471 219 I N 3.593 123.748 120.570 -0.692 0.000 2.406 219 I HA 0.088 4.257 4.170 -0.002 0.000 0.293 219 I C -0.037 175.917 176.117 -0.272 0.000 1.101 219 I CA 0.073 60.990 61.300 -0.638 0.000 1.334 219 I CB 0.101 37.755 38.000 -0.577 0.000 1.421 219 I HN 0.237 nan 8.210 nan 0.000 0.513 220 L N 7.048 128.163 121.223 -0.180 0.000 2.357 220 L HA 0.530 4.869 4.340 -0.002 0.000 0.273 220 L C 0.284 177.111 176.870 -0.071 0.000 1.080 220 L CA -0.541 54.244 54.840 -0.091 0.000 0.803 220 L CB 1.229 43.257 42.059 -0.051 0.000 1.174 220 L HN 0.597 nan 8.230 nan 0.000 0.443 221 R N 2.060 122.533 120.500 -0.046 0.000 2.778 221 R HA 0.572 4.910 4.340 -0.002 0.000 0.277 221 R C -1.190 175.102 176.300 -0.014 0.000 0.977 221 R CA -0.800 55.284 56.100 -0.027 0.000 0.950 221 R CB 1.451 31.738 30.300 -0.020 0.000 1.165 221 R HN 0.564 nan 8.270 nan 0.000 0.474 222 L N 4.797 126.017 121.223 -0.006 0.000 2.313 222 L HA 0.083 4.422 4.340 -0.002 0.000 0.282 222 L C 1.623 178.494 176.870 0.002 0.000 1.092 222 L CA -0.313 54.527 54.840 -0.001 0.000 0.831 222 L CB 1.419 43.479 42.059 0.003 0.000 1.159 222 L HN 0.825 nan 8.230 nan 0.000 0.442 223 E N 2.620 122.821 120.200 0.001 0.000 2.333 223 E HA -0.125 4.224 4.350 -0.002 0.000 0.200 223 E C 0.399 177.002 176.600 0.005 0.000 1.010 223 E CA 0.926 57.328 56.400 0.002 0.000 0.841 223 E CB 0.011 29.712 29.700 0.002 0.000 0.757 223 E HN 0.617 nan 8.360 nan 0.000 0.508 224 A N 0.021 122.845 122.820 0.007 0.000 2.481 224 A HA 0.421 4.739 4.320 -0.002 0.000 0.295 224 A C -2.938 174.652 177.584 0.010 0.000 0.986 224 A CA -1.242 50.800 52.037 0.009 0.000 0.617 224 A CB 0.082 19.087 19.000 0.008 0.000 1.364 224 A HN -0.063 nan 8.150 nan 0.000 0.452 225 P HA 0.064 nan 4.420 nan 0.000 0.259 225 P C -1.634 175.672 177.300 0.009 0.000 1.163 225 P CA -0.126 62.982 63.100 0.012 0.000 0.760 225 P CB 0.312 32.020 31.700 0.013 0.000 0.762 226 P HA -0.103 nan 4.420 nan 0.000 0.226 226 P C -0.225 177.080 177.300 0.007 0.000 1.153 226 P CA 0.589 63.693 63.100 0.007 0.000 0.777 226 P CB 0.292 31.996 31.700 0.006 0.000 0.794 227 R N -0.131 120.374 120.500 0.008 0.000 1.933 227 R HA -0.099 4.240 4.340 -0.002 0.000 0.367 227 R C -0.181 176.123 176.300 0.006 0.000 1.206 227 R CA 1.153 57.257 56.100 0.007 0.000 1.060 227 R CB -2.252 28.050 30.300 0.005 0.000 3.102 227 R HN 0.436 nan 8.270 nan 0.000 0.490 228 T N 0.184 114.742 114.554 0.007 0.000 2.802 228 T HA 0.442 4.790 4.350 -0.002 0.000 0.311 228 T C 0.967 175.672 174.700 0.007 0.000 1.405 228 T CA -0.726 61.379 62.100 0.007 0.000 1.016 228 T CB 1.294 70.168 68.868 0.010 0.000 1.352 228 T HN 0.543 nan 8.240 nan 0.000 0.498 229 R N 0.952 121.456 120.500 0.006 0.000 2.236 229 R HA 0.224 4.563 4.340 -0.002 0.000 0.208 229 R C 1.204 177.512 176.300 0.013 0.000 1.036 229 R CA 0.782 56.885 56.100 0.006 0.000 1.001 229 R CB -0.135 30.165 30.300 -0.000 0.000 0.896 229 R HN 0.590 nan 8.270 nan 0.000 0.464 230 A N 2.981 125.811 122.820 0.016 0.000 3.026 230 A HA 0.007 4.326 4.320 -0.002 0.000 0.272 230 A C 0.842 178.441 177.584 0.025 0.000 1.782 230 A CA -0.274 51.777 52.037 0.023 0.000 1.451 230 A CB -0.354 18.660 19.000 0.024 0.000 1.081 230 A HN 0.332 nan 8.150 nan 0.000 0.611 231 D N 1.500 121.915 120.400 0.025 0.000 2.271 231 D HA -0.184 4.455 4.640 -0.002 0.000 0.207 231 D C 1.401 177.720 176.300 0.031 0.000 0.983 231 D CA 1.457 55.472 54.000 0.025 0.000 0.878 231 D CB -0.268 40.547 40.800 0.024 0.000 0.920 231 D HN 0.468 nan 8.370 nan 0.000 0.479 232 G N 0.891 109.714 108.800 0.038 0.000 2.534 232 G HA2 -0.007 3.952 3.960 -0.002 0.000 0.217 232 G HA3 -0.007 3.952 3.960 -0.002 0.000 0.217 232 G C 1.354 176.279 174.900 0.042 0.000 1.128 232 G CA 0.829 45.957 45.100 0.047 0.000 0.784 232 G HN 0.423 nan 8.290 nan 0.000 0.542 233 V N -1.489 118.443 119.914 0.029 0.000 2.804 233 V HA 0.460 4.579 4.120 -0.002 0.000 0.360 233 V C 0.676 176.770 176.094 0.000 0.000 1.282 233 V CA -0.685 61.620 62.300 0.008 0.000 1.274 233 V CB -0.307 31.520 31.823 0.006 0.000 1.415 233 V HN 0.369 nan 8.190 nan 0.000 0.610 234 R N 0.025 120.531 120.500 0.010 0.000 3.179 234 R HA 0.331 4.670 4.340 -0.002 0.000 0.317 234 R C 0.481 176.790 176.300 0.014 0.000 1.331 234 R CA 0.303 56.409 56.100 0.011 0.000 1.184 234 R CB -0.354 29.956 30.300 0.016 0.000 1.408 234 R HN 0.556 nan 8.270 nan 0.000 0.598 235 T N -1.739 112.817 114.554 0.003 0.000 2.913 235 T HA 0.130 4.479 4.350 -0.002 0.000 0.297 235 T C 1.262 175.972 174.700 0.016 0.000 1.029 235 T CA -0.901 61.211 62.100 0.020 0.000 1.104 235 T CB 0.926 69.783 68.868 -0.019 0.000 0.964 235 T HN 0.075 nan 8.240 nan 0.000 0.532 236 L N 1.610 122.858 121.223 0.041 0.000 2.291 236 L HA 0.167 4.505 4.340 -0.002 0.000 0.214 236 L C 1.410 178.290 176.870 0.017 0.000 1.120 236 L CA 0.973 55.830 54.840 0.029 0.000 0.799 236 L CB -2.039 40.043 42.059 0.037 0.000 0.925 236 L HN 1.085 nan 8.230 nan 0.000 0.446 237 S N -2.268 113.447 115.700 0.026 0.000 2.595 237 S HA 0.449 4.918 4.470 -0.002 0.000 0.270 237 S C -0.704 173.898 174.600 0.002 0.000 1.145 237 S CA -0.938 57.264 58.200 0.004 0.000 0.825 237 S CB 1.173 64.375 63.200 0.002 0.000 1.107 237 S HN -0.029 nan 8.310 nan 0.000 0.461 238 L N 1.616 122.828 121.223 -0.018 0.000 2.473 238 L HA 0.487 4.826 4.340 -0.002 0.000 0.268 238 L C 1.493 178.447 176.870 0.140 0.000 1.215 238 L CA 0.122 54.963 54.840 0.002 0.000 0.823 238 L CB 0.114 42.224 42.059 0.084 0.000 1.099 238 L HN 1.039 nan 8.230 nan 0.000 0.483 239 G N 0.371 109.341 108.800 0.284 0.000 2.572 239 G HA2 0.148 4.106 3.960 -0.002 0.000 0.261 239 G HA3 0.148 4.106 3.960 -0.002 0.000 0.261 239 G C 0.456 175.507 174.900 0.252 0.000 1.197 239 G CA -0.391 44.989 45.100 0.467 0.000 0.870 239 G HN 0.829 nan 8.290 nan 0.000 0.548 240 E N 0.051 120.348 120.200 0.162 0.000 2.158 240 E HA -0.065 4.284 4.350 -0.002 0.000 0.191 240 E C 2.442 179.129 176.600 0.144 0.000 0.982 240 E CA 0.528 57.002 56.400 0.124 0.000 0.823 240 E CB 0.181 29.911 29.700 0.051 0.000 0.766 240 E HN 0.247 nan 8.360 nan 0.000 0.468 241 R N 0.140 120.711 120.500 0.119 0.000 2.210 241 R HA -0.009 4.329 4.340 -0.002 0.000 0.203 241 R C 2.321 178.697 176.300 0.127 0.000 1.010 241 R CA 1.359 57.519 56.100 0.101 0.000 1.008 241 R CB -0.290 30.048 30.300 0.062 0.000 0.923 241 R HN 0.262 nan 8.270 nan 0.000 0.469 242 T N -2.742 111.921 114.554 0.181 0.000 3.010 242 T HA -0.006 4.343 4.350 -0.002 0.000 0.252 242 T C 1.714 176.498 174.700 0.141 0.000 1.047 242 T CA 0.190 62.383 62.100 0.155 0.000 1.140 242 T CB -0.410 68.565 68.868 0.179 0.000 0.885 242 T HN 0.087 nan 8.240 nan 0.000 0.464 243 F N 4.880 124.858 119.950 0.048 0.000 2.091 243 F HA 0.009 4.535 4.527 -0.002 0.000 0.299 243 F C -0.766 175.045 175.800 0.019 0.000 1.103 243 F CA 1.085 59.101 58.000 0.027 0.000 1.228 243 F CB -1.090 37.928 39.000 0.030 0.000 0.984 243 F HN 0.147 nan 8.300 nan 0.000 0.477 244 P HA -0.140 nan 4.420 nan 0.000 0.221 244 P C 2.089 179.283 177.300 -0.177 0.000 1.150 244 P CA 1.726 64.695 63.100 -0.218 0.000 0.800 244 P CB -0.223 31.460 31.700 -0.028 0.000 0.787 245 I N -0.522 119.993 120.570 -0.091 0.000 2.252 245 I HA -0.183 3.986 4.170 -0.002 0.000 0.245 245 I C 2.624 178.681 176.117 -0.099 0.000 1.102 245 I CA 1.077 62.338 61.300 -0.065 0.000 1.385 245 I CB -0.580 37.411 38.000 -0.014 0.000 1.064 245 I HN -0.157 nan 8.210 nan 0.000 0.414 246 L N -0.064 121.084 121.223 -0.126 0.000 2.056 246 L HA -0.154 4.184 4.340 -0.002 0.000 0.207 246 L C 2.695 179.450 176.870 -0.193 0.000 1.078 246 L CA 0.934 55.696 54.840 -0.129 0.000 0.749 246 L CB -0.723 41.282 42.059 -0.090 0.000 0.901 246 L HN 0.215 nan 8.230 nan 0.000 0.433 247 R N 0.642 120.932 120.500 -0.350 0.000 2.152 247 R HA -0.183 4.156 4.340 -0.002 0.000 0.232 247 R C 1.953 178.140 176.300 -0.188 0.000 1.117 247 R CA 1.519 57.414 56.100 -0.341 0.000 0.981 247 R CB -0.162 29.810 30.300 -0.547 0.000 0.870 247 R HN 0.565 nan 8.270 nan 0.000 0.451 248 E N -0.771 119.336 120.200 -0.154 0.000 2.340 248 E HA 0.007 4.356 4.350 -0.002 0.000 0.198 248 E C 1.081 177.640 176.600 -0.069 0.000 0.961 248 E CA 0.077 56.420 56.400 -0.095 0.000 0.905 248 E CB 0.335 29.988 29.700 -0.079 0.000 0.884 248 E HN 0.119 nan 8.360 nan 0.000 0.491 249 R N -0.017 120.442 120.500 -0.069 0.000 2.437 249 R HA 0.281 4.619 4.340 -0.002 0.000 0.257 249 R C -0.550 175.722 176.300 -0.046 0.000 0.927 249 R CA -0.165 55.906 56.100 -0.048 0.000 1.078 249 R CB 1.888 32.166 30.300 -0.038 0.000 1.161 249 R HN -0.066 nan 8.270 nan 0.000 0.529 250 V N 1.741 121.620 119.914 -0.057 0.000 2.398 250 V HA 0.083 4.202 4.120 -0.002 0.000 0.286 250 V C 0.393 176.460 176.094 -0.045 0.000 1.026 250 V CA -0.400 61.870 62.300 -0.049 0.000 0.868 250 V CB 1.815 33.607 31.823 -0.052 0.000 0.982 250 V HN 0.156 nan 8.190 nan 0.000 0.443 251 D N 3.598 123.976 120.400 -0.037 0.000 2.312 251 D HA 0.165 4.804 4.640 -0.002 0.000 0.211 251 D C 0.820 177.100 176.300 -0.032 0.000 0.964 251 D CA 1.264 55.245 54.000 -0.032 0.000 0.877 251 D CB 0.854 41.638 40.800 -0.026 0.000 0.924 251 D HN 0.772 nan 8.370 nan 0.000 0.515 252 G N -0.083 108.695 108.800 -0.036 0.000 2.321 252 G HA2 0.345 4.304 3.960 -0.002 0.000 0.298 252 G HA3 0.345 4.304 3.960 -0.002 0.000 0.298 252 G C -1.825 173.048 174.900 -0.045 0.000 1.385 252 G CA -0.879 44.199 45.100 -0.037 0.000 0.856 252 G HN 0.021 nan 8.290 nan 0.000 0.584 253 I N 0.471 121.013 120.570 -0.047 0.000 2.498 253 I HA 0.481 4.649 4.170 -0.002 0.000 0.290 253 I C -0.338 175.726 176.117 -0.089 0.000 1.032 253 I CA -0.802 60.464 61.300 -0.056 0.000 1.073 253 I CB 2.061 40.043 38.000 -0.030 0.000 1.251 253 I HN 0.278 nan 8.210 nan 0.000 0.426 254 L N 4.808 125.950 121.223 -0.135 0.000 2.331 254 L HA 0.589 4.927 4.340 -0.002 0.000 0.275 254 L C 0.147 176.938 176.870 -0.131 0.000 1.022 254 L CA -0.613 54.083 54.840 -0.240 0.000 0.812 254 L CB 2.089 43.863 42.059 -0.475 0.000 1.257 254 L HN 0.591 nan 8.230 nan 0.000 0.435 255 T N -0.515 114.001 114.554 -0.065 0.000 2.895 255 T HA 0.763 5.111 4.350 -0.002 0.000 0.283 255 T C -0.459 174.320 174.700 0.131 0.000 1.014 255 T CA -0.734 61.385 62.100 0.031 0.000 1.037 255 T CB 2.148 71.042 68.868 0.044 0.000 1.006 255 T HN 0.228 nan 8.240 nan 0.000 0.468 256 V N 2.144 122.116 119.914 0.097 0.000 2.876 256 V HA 0.634 4.753 4.120 -0.002 0.000 0.312 256 V C 0.446 176.575 176.094 0.058 0.000 1.085 256 V CA -0.980 61.386 62.300 0.109 0.000 0.945 256 V CB 2.370 34.249 31.823 0.093 0.000 1.017 256 V HN 1.283 nan 8.190 nan 0.000 0.428 257 S N 2.417 118.143 115.700 0.042 0.000 2.614 257 S HA 0.274 4.743 4.470 -0.002 0.000 0.265 257 S C 0.733 175.343 174.600 0.016 0.000 1.303 257 S CA -0.391 57.822 58.200 0.021 0.000 1.000 257 S CB 0.982 64.186 63.200 0.008 0.000 0.935 257 S HN 0.691 nan 8.310 nan 0.000 0.551 258 E N 1.149 121.355 120.200 0.009 0.000 2.204 258 E HA -0.102 4.246 4.350 -0.002 0.000 0.194 258 E C 1.743 178.343 176.600 0.000 0.000 0.989 258 E CA 1.007 57.410 56.400 0.005 0.000 0.824 258 E CB -0.263 29.438 29.700 0.001 0.000 0.756 258 E HN 0.805 nan 8.360 nan 0.000 0.477 259 E N 0.964 121.163 120.200 -0.002 0.000 2.047 259 E HA -0.120 4.228 4.350 -0.002 0.000 0.191 259 E C 2.096 178.693 176.600 -0.004 0.000 0.987 259 E CA 1.045 57.441 56.400 -0.007 0.000 0.799 259 E CB -0.100 29.594 29.700 -0.009 0.000 0.752 259 E HN 0.190 nan 8.360 nan 0.000 0.449 260 A N 1.634 124.454 122.820 0.000 0.000 1.902 260 A HA -0.163 4.155 4.320 -0.002 0.000 0.217 260 A C 2.201 179.792 177.584 0.011 0.000 1.181 260 A CA 0.977 53.017 52.037 0.005 0.000 0.623 260 A CB -0.723 18.284 19.000 0.012 0.000 0.818 260 A HN 0.281 nan 8.150 nan 0.000 0.443 261 L N -0.623 120.608 121.223 0.013 0.000 1.990 261 L HA -0.203 4.135 4.340 -0.002 0.000 0.213 261 L C 2.510 179.383 176.870 0.005 0.000 1.072 261 L CA 1.763 56.612 54.840 0.014 0.000 0.755 261 L CB -0.287 41.781 42.059 0.013 0.000 0.889 261 L HN 0.442 nan 8.230 nan 0.000 0.432 262 L N -0.251 120.970 121.223 -0.004 0.000 2.042 262 L HA -0.275 4.064 4.340 -0.002 0.000 0.210 262 L C 2.608 179.468 176.870 -0.015 0.000 1.076 262 L CA 1.694 56.524 54.840 -0.017 0.000 0.749 262 L CB -0.433 41.612 42.059 -0.024 0.000 0.893 262 L HN 0.373 nan 8.230 nan 0.000 0.432 263 E N -0.344 119.852 120.200 -0.008 0.000 2.038 263 E HA -0.262 4.087 4.350 -0.002 0.000 0.195 263 E C 2.239 178.844 176.600 0.008 0.000 1.000 263 E CA 1.240 57.638 56.400 -0.003 0.000 0.803 263 E CB -0.219 29.480 29.700 -0.001 0.000 0.750 263 E HN 0.533 nan 8.360 nan 0.000 0.448 264 A N 1.336 124.164 122.820 0.013 0.000 1.940 264 A HA -0.276 4.042 4.320 -0.002 0.000 0.219 264 A C 2.039 179.639 177.584 0.027 0.000 1.176 264 A CA 1.794 53.844 52.037 0.021 0.000 0.631 264 A CB -0.493 18.521 19.000 0.023 0.000 0.814 264 A HN 0.296 nan 8.150 nan 0.000 0.446 265 E N -0.578 119.635 120.200 0.021 0.000 2.150 265 E HA -0.187 4.162 4.350 -0.002 0.000 0.193 265 E C 2.239 178.868 176.600 0.049 0.000 0.985 265 E CA 0.979 57.397 56.400 0.029 0.000 0.814 265 E CB -0.105 29.598 29.700 0.005 0.000 0.752 265 E HN 0.621 nan 8.360 nan 0.000 0.466 266 R N 0.180 120.690 120.500 0.017 0.000 2.093 266 R HA -0.041 4.297 4.340 -0.002 0.000 0.224 266 R C 2.382 178.738 176.300 0.094 0.000 1.101 266 R CA 0.650 56.762 56.100 0.020 0.000 0.979 266 R CB -0.063 30.224 30.300 -0.021 0.000 0.877 266 R HN 0.222 nan 8.270 nan 0.000 0.441 267 L N 0.639 121.900 121.223 0.065 0.000 1.994 267 L HA -0.196 4.142 4.340 -0.002 0.000 0.208 267 L C 2.422 179.337 176.870 0.075 0.000 1.071 267 L CA 1.284 56.161 54.840 0.062 0.000 0.745 267 L CB -0.419 41.662 42.059 0.037 0.000 0.892 267 L HN 0.265 nan 8.230 nan 0.000 0.431 268 L N -1.426 119.839 121.223 0.071 0.000 2.083 268 L HA -0.258 4.081 4.340 -0.002 0.000 0.209 268 L C 2.507 179.423 176.870 0.076 0.000 1.083 268 L CA 1.347 56.215 54.840 0.047 0.000 0.752 268 L CB -0.470 41.600 42.059 0.018 0.000 0.899 268 L HN 0.178 nan 8.230 nan 0.000 0.433 269 F N 0.867 120.802 119.950 -0.024 0.000 2.084 269 F HA -0.245 4.281 4.527 -0.001 0.000 0.296 269 F C 2.774 178.572 175.800 -0.004 0.000 1.111 269 F CA 2.008 60.000 58.000 -0.014 0.000 1.224 269 F CB -0.128 38.867 39.000 -0.009 0.000 0.991 269 F HN 0.113 nan 8.300 nan 0.000 0.471 270 T N -2.087 112.654 114.554 0.311 0.000 2.978 270 T HA 0.030 4.378 4.350 -0.002 0.000 0.262 270 T C 1.954 176.692 174.700 0.064 0.000 1.063 270 T CA 0.344 62.558 62.100 0.190 0.000 1.140 270 T CB -0.145 68.835 68.868 0.185 0.000 0.886 270 T HN 0.105 nan 8.240 nan 0.000 0.470 271 R N 1.551 122.082 120.500 0.050 0.000 2.128 271 R HA 0.154 4.493 4.340 -0.002 0.000 0.211 271 R C 2.628 178.927 176.300 -0.001 0.000 1.067 271 R CA 1.636 57.750 56.100 0.022 0.000 1.010 271 R CB -1.182 29.134 30.300 0.026 0.000 0.922 271 R HN 0.693 nan 8.270 nan 0.000 0.457 272 T N -1.590 112.957 114.554 -0.013 0.000 3.054 272 T HA 0.145 4.494 4.350 -0.002 0.000 0.255 272 T C 0.322 174.986 174.700 -0.060 0.000 1.035 272 T CA -0.336 61.749 62.100 -0.025 0.000 0.941 272 T CB 0.244 69.103 68.868 -0.014 0.000 1.026 272 T HN -0.068 nan 8.240 nan 0.000 0.533 273 K N 0.894 121.227 120.400 -0.112 0.000 3.069 273 K HA -0.123 4.196 4.320 -0.002 0.000 0.267 273 K C -0.648 175.832 176.600 -0.199 0.000 1.082 273 K CA 0.690 56.853 56.287 -0.206 0.000 0.782 273 K CB -1.968 30.450 32.500 -0.138 0.000 1.230 273 K HN 0.526 nan 8.250 nan 0.000 0.488 274 Q N -0.044 119.654 119.800 -0.169 0.000 2.293 274 Q HA 0.390 4.728 4.340 -0.002 0.000 0.261 274 Q C 0.041 175.940 176.000 -0.168 0.000 0.960 274 Q CA -0.679 55.040 55.803 -0.140 0.000 0.882 274 Q CB 1.950 30.581 28.738 -0.178 0.000 1.275 274 Q HN -0.010 nan 8.270 nan 0.000 0.445 275 V N 3.428 123.286 119.914 -0.094 0.000 2.356 275 V HA 0.192 4.311 4.120 -0.002 0.000 0.258 275 V C -0.061 176.013 176.094 -0.034 0.000 1.065 275 V CA -0.286 62.018 62.300 0.007 0.000 0.935 275 V CB 0.727 32.596 31.823 0.077 0.000 1.061 275 V HN 0.420 nan 8.190 nan 0.000 0.484 276 V N 5.811 125.705 119.914 -0.033 0.000 2.495 276 V HA 0.365 4.484 4.120 -0.002 0.000 0.298 276 V C 0.322 176.438 176.094 0.038 0.000 1.031 276 V CA -0.919 61.348 62.300 -0.056 0.000 0.871 276 V CB 1.972 33.718 31.823 -0.128 0.000 0.988 276 V HN 0.975 nan 8.190 nan 0.000 0.432 277 E N 5.559 125.791 120.200 0.055 0.000 2.392 277 E HA 0.179 4.528 4.350 -0.002 0.000 0.259 277 E C -2.038 174.590 176.600 0.048 0.000 1.108 277 E CA -1.408 55.027 56.400 0.059 0.000 0.916 277 E CB 0.511 30.249 29.700 0.063 0.000 0.989 277 E HN 0.324 nan 8.360 nan 0.000 0.432 278 P HA -0.294 nan 4.420 nan 0.000 0.218 278 P C 1.587 178.909 177.300 0.037 0.000 1.154 278 P CA 2.574 65.692 63.100 0.030 0.000 0.872 278 P CB -0.167 31.545 31.700 0.020 0.000 0.790 279 T N -3.599 110.983 114.554 0.047 0.000 2.867 279 T HA -0.041 4.308 4.350 -0.002 0.000 0.268 279 T C 2.045 176.785 174.700 0.067 0.000 1.057 279 T CA 1.444 63.577 62.100 0.055 0.000 1.136 279 T CB -1.535 67.373 68.868 0.067 0.000 0.874 279 T HN 0.122 nan 8.240 nan 0.000 0.466 280 G N 0.385 109.230 108.800 0.075 0.000 2.598 280 G HA2 0.264 4.222 3.960 -0.002 0.000 0.215 280 G HA3 0.264 4.222 3.960 -0.002 0.000 0.215 280 G C 1.545 176.475 174.900 0.050 0.000 1.131 280 G CA 0.441 45.590 45.100 0.081 0.000 0.785 280 G HN 0.757 nan 8.290 nan 0.000 0.539 281 A N -0.062 122.781 122.820 0.038 0.000 2.275 281 A HA 0.455 4.774 4.320 -0.002 0.000 0.212 281 A C 2.118 179.719 177.584 0.029 0.000 1.201 281 A CA -0.126 51.927 52.037 0.028 0.000 0.843 281 A CB -0.081 18.934 19.000 0.025 0.000 0.873 281 A HN 0.310 nan 8.150 nan 0.000 0.492 282 L N 0.488 121.729 121.223 0.031 0.000 2.012 282 L HA -0.126 4.213 4.340 -0.002 0.000 0.210 282 L C -0.227 176.658 176.870 0.026 0.000 1.073 282 L CA 1.776 56.632 54.840 0.028 0.000 0.748 282 L CB -1.210 40.864 42.059 0.025 0.000 0.891 282 L HN 0.284 nan 8.230 nan 0.000 0.431 283 P HA -0.206 nan 4.420 nan 0.000 0.218 283 P C 1.782 179.097 177.300 0.025 0.000 1.149 283 P CA 1.296 64.406 63.100 0.015 0.000 0.817 283 P CB 0.050 31.756 31.700 0.009 0.000 0.785 284 L N 0.359 121.599 121.223 0.027 0.000 2.072 284 L HA 0.042 4.381 4.340 -0.002 0.000 0.205 284 L C 2.557 179.450 176.870 0.038 0.000 1.079 284 L CA 1.890 56.748 54.840 0.030 0.000 0.752 284 L CB -1.649 40.425 42.059 0.025 0.000 0.906 284 L HN -0.103 nan 8.230 nan 0.000 0.436 285 A N -0.374 122.470 122.820 0.040 0.000 1.986 285 A HA -0.175 4.144 4.320 -0.002 0.000 0.220 285 A C 2.424 180.058 177.584 0.083 0.000 1.171 285 A CA 1.862 53.928 52.037 0.048 0.000 0.640 285 A CB -1.110 17.916 19.000 0.043 0.000 0.811 285 A HN 0.583 nan 8.150 nan 0.000 0.451 286 A N -0.710 122.167 122.820 0.094 0.000 1.969 286 A HA 0.070 4.388 4.320 -0.002 0.000 0.218 286 A C 2.169 179.866 177.584 0.188 0.000 1.169 286 A CA 1.593 53.732 52.037 0.170 0.000 0.635 286 A CB -0.699 18.332 19.000 0.052 0.000 0.810 286 A HN 0.389 nan 8.150 nan 0.000 0.445 287 V N -0.301 119.671 119.914 0.096 0.000 2.427 287 V HA -0.197 3.922 4.120 -0.002 0.000 0.248 287 V C 2.443 178.572 176.094 0.058 0.000 1.051 287 V CA 1.580 63.924 62.300 0.073 0.000 1.048 287 V CB -0.754 31.095 31.823 0.044 0.000 0.666 287 V HN 0.452 nan 8.190 nan 0.000 0.456 288 L N -0.096 121.155 121.223 0.045 0.000 2.042 288 L HA -0.164 4.175 4.340 -0.002 0.000 0.210 288 L C 2.370 179.230 176.870 -0.016 0.000 1.076 288 L CA 1.888 56.737 54.840 0.016 0.000 0.749 288 L CB -0.820 41.247 42.059 0.014 0.000 0.893 288 L HN 0.388 nan 8.230 nan 0.000 0.432 289 E N -2.265 117.920 120.200 -0.025 0.000 2.340 289 E HA -0.030 4.318 4.350 -0.002 0.000 0.194 289 E C 0.775 177.120 176.600 -0.424 0.000 0.996 289 E CA 0.328 56.600 56.400 -0.214 0.000 0.869 289 E CB 0.259 29.792 29.700 -0.278 0.000 0.835 289 E HN 0.605 nan 8.360 nan 0.000 0.493 290 H N -1.933 117.139 119.070 0.003 0.000 3.078 290 H HA 0.229 4.783 4.556 -0.002 0.000 0.263 290 H C 1.526 176.856 175.328 0.003 0.000 1.177 290 H CA 0.184 56.234 56.048 0.003 0.000 1.128 290 H CB 0.678 30.441 29.762 0.003 0.000 1.623 290 H HN 0.129 nan 8.280 nan 0.000 0.592 291 G N 1.332 110.182 108.800 0.083 0.000 2.574 291 G HA2 -0.406 3.553 3.960 -0.002 0.000 0.220 291 G HA3 -0.406 3.553 3.960 -0.002 0.000 0.220 291 G C 1.956 176.882 174.900 0.043 0.000 1.173 291 G CA 1.392 46.525 45.100 0.055 0.000 0.772 291 G HN 0.501 nan 8.290 nan 0.000 0.585 292 A N 0.223 123.061 122.820 0.030 0.000 2.032 292 A HA -0.083 4.236 4.320 -0.002 0.000 0.221 292 A C 2.337 179.939 177.584 0.030 0.000 1.165 292 A CA 1.837 53.887 52.037 0.023 0.000 0.645 292 A CB -0.262 18.744 19.000 0.011 0.000 0.807 292 A HN 0.431 nan 8.150 nan 0.000 0.453 293 R N -1.445 119.083 120.500 0.048 0.000 2.468 293 R HA 0.451 4.790 4.340 -0.002 0.000 0.280 293 R C -0.672 175.652 176.300 0.041 0.000 0.963 293 R CA -0.177 55.950 56.100 0.046 0.000 1.083 293 R CB 0.200 30.536 30.300 0.060 0.000 1.200 293 R HN 0.375 nan 8.270 nan 0.000 0.541 294 L N 1.356 122.603 121.223 0.041 0.000 2.333 294 L HA 0.536 4.875 4.340 -0.002 0.000 0.269 294 L C -2.065 174.819 176.870 0.024 0.000 1.010 294 L CA -2.594 52.265 54.840 0.031 0.000 0.818 294 L CB 1.597 43.678 42.059 0.036 0.000 1.306 294 L HN -0.136 nan 8.230 nan 0.000 0.430 295 P HA 0.001 nan 4.420 nan 0.000 0.270 295 P C -0.331 176.981 177.300 0.021 0.000 1.227 295 P CA -0.306 62.806 63.100 0.020 0.000 0.788 295 P CB 0.732 32.444 31.700 0.020 0.000 0.926 296 Q N -0.357 119.456 119.800 0.022 0.000 2.119 296 Q HA -0.026 4.313 4.340 -0.002 0.000 0.201 296 Q C 0.431 176.444 176.000 0.022 0.000 0.972 296 Q CA 1.557 57.373 55.803 0.021 0.000 0.847 296 Q CB -0.759 27.992 28.738 0.021 0.000 0.903 296 Q HN 0.501 nan 8.270 nan 0.000 0.433 297 T N 2.048 116.618 114.554 0.026 0.000 2.743 297 T HA 0.597 4.946 4.350 -0.002 0.000 0.292 297 T C -0.147 174.566 174.700 0.022 0.000 0.972 297 T CA -0.281 61.834 62.100 0.026 0.000 0.967 297 T CB 0.589 69.479 68.868 0.036 0.000 0.926 297 T HN -0.029 nan 8.240 nan 0.000 0.459 298 L N 2.289 123.522 121.223 0.015 0.000 2.386 298 L HA 0.801 5.139 4.340 -0.002 0.000 0.271 298 L C -0.049 176.825 176.870 0.006 0.000 0.993 298 L CA -1.321 53.526 54.840 0.012 0.000 0.819 298 L CB 1.879 43.946 42.059 0.013 0.000 1.294 298 L HN 0.625 nan 8.230 nan 0.000 0.414 299 A N 4.317 127.137 122.820 0.001 0.000 2.260 299 A HA 0.822 5.140 4.320 -0.002 0.000 0.314 299 A C -0.716 176.867 177.584 -0.002 0.000 1.257 299 A CA -0.399 51.635 52.037 -0.004 0.000 0.871 299 A CB 0.466 19.459 19.000 -0.012 0.000 1.166 299 A HN 0.643 nan 8.150 nan 0.000 0.522 300 L N 2.718 123.943 121.223 0.004 0.000 2.329 300 L HA 0.500 4.838 4.340 -0.002 0.000 0.279 300 L C -0.556 176.322 176.870 0.013 0.000 1.014 300 L CA -0.630 54.215 54.840 0.008 0.000 0.814 300 L CB 1.754 43.823 42.059 0.016 0.000 1.257 300 L HN 0.673 nan 8.230 nan 0.000 0.424 301 L N 4.527 125.752 121.223 0.004 0.000 2.259 301 L HA 0.364 4.703 4.340 -0.002 0.000 0.288 301 L C -0.364 176.533 176.870 0.045 0.000 1.051 301 L CA -0.250 54.596 54.840 0.010 0.000 0.824 301 L CB 0.572 42.606 42.059 -0.042 0.000 1.206 301 L HN 0.525 nan 8.230 nan 0.000 0.429 302 L N 5.153 126.432 121.223 0.093 0.000 2.375 302 L HA 0.141 4.479 4.340 -0.002 0.000 0.276 302 L C 1.610 178.594 176.870 0.191 0.000 1.162 302 L CA -0.193 54.726 54.840 0.131 0.000 0.991 302 L CB 0.535 42.697 42.059 0.172 0.000 1.315 302 L HN 0.841 nan 8.230 nan 0.000 0.431 303 S N 1.312 117.122 115.700 0.184 0.000 2.387 303 S HA -0.052 4.417 4.470 -0.002 0.000 0.230 303 S C 0.924 175.734 174.600 0.350 0.000 1.035 303 S CA 0.760 59.158 58.200 0.329 0.000 1.014 303 S CB -0.112 63.301 63.200 0.354 0.000 0.836 303 S HN 0.697 nan 8.310 nan 0.000 0.466 304 G N -1.855 107.086 108.800 0.236 0.000 2.576 304 G HA2 0.517 4.476 3.960 -0.002 0.000 0.290 304 G HA3 0.517 4.476 3.960 -0.002 0.000 0.290 304 G C -0.277 174.724 174.900 0.169 0.000 1.442 304 G CA -0.303 44.911 45.100 0.191 0.000 0.792 304 G HN 0.617 nan 8.290 nan 0.000 0.491 305 G N -0.349 108.549 108.800 0.165 0.000 4.379 305 G HA2 0.246 4.204 3.960 -0.002 0.000 0.290 305 G HA3 0.246 4.204 3.960 -0.002 0.000 0.290 305 G C -0.158 174.804 174.900 0.103 0.000 1.065 305 G CA -0.335 44.848 45.100 0.138 0.000 0.833 305 G HN 0.342 nan 8.290 nan 0.000 0.512 306 N N 2.083 120.831 118.700 0.080 0.000 2.868 306 N HA 0.236 4.975 4.740 -0.002 0.000 0.252 306 N C 0.182 175.730 175.510 0.064 0.000 1.130 306 N CA -0.094 52.993 53.050 0.063 0.000 1.026 306 N CB 0.720 39.231 38.487 0.039 0.000 1.335 306 N HN 0.618 nan 8.380 nan 0.000 0.516 307 R N -1.083 119.465 120.500 0.080 0.000 2.854 307 R HA 0.510 4.848 4.340 -0.002 0.000 0.271 307 R C -0.691 175.667 176.300 0.097 0.000 0.996 307 R CA -0.932 55.215 56.100 0.078 0.000 0.961 307 R CB 1.125 31.473 30.300 0.079 0.000 1.182 307 R HN -0.068 nan 8.270 nan 0.000 0.479 308 D N 0.601 121.049 120.400 0.079 0.000 2.382 308 D HA 0.013 4.652 4.640 -0.002 0.000 0.240 308 D C -1.058 175.328 176.300 0.144 0.000 1.146 308 D CA -0.121 53.938 54.000 0.097 0.000 0.897 308 D CB 0.529 41.361 40.800 0.052 0.000 1.197 308 D HN 0.377 nan 8.370 nan 0.000 0.432 309 F N 2.310 122.282 119.950 0.036 0.000 2.412 309 F HA 0.397 4.924 4.527 -0.001 0.000 0.348 309 F C -0.289 175.532 175.800 0.035 0.000 1.102 309 F CA -0.690 57.338 58.000 0.046 0.000 1.196 309 F CB 0.623 39.648 39.000 0.042 0.000 1.144 309 F HN 0.239 nan 8.300 nan 0.000 0.541 310 S N 7.465 122.611 115.700 -0.924 0.000 2.776 310 S HA 0.578 5.046 4.470 -0.002 0.000 0.284 310 S C -2.572 171.487 174.600 -0.903 0.000 1.160 310 S CA -1.110 56.629 58.200 -0.767 0.000 1.051 310 S CB 0.950 63.950 63.200 -0.334 0.000 1.037 310 S HN 0.643 nan 8.310 nan 0.000 0.485 311 P HA 0.000 nan 4.420 nan 0.000 0.216 311 P CA 0.000 62.880 63.100 -0.367 0.000 0.800 311 P CB 0.000 31.617 31.700 -0.139 0.000 0.726