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 3oma_1_B DATA FIRST_RESID 30 DATA SEQUENCE LEIIGRPQPG GTGFQPSASP VATQIHWLDG FILVIIAAIT IFVTLLILYA DATA SEQUENCE VWRFHEKRNK VPARFTHNSP LEIAWTIVPI VILVAIGAFS LPVLFNQQEI DATA SEQUENCE PEADVTVKVT GYQWYWGYEY PDEEISFESY MIGSPATGGD NRMSPEVEQQ DATA SEQUENCE LIEAGYSRDE FLLATDTAMV VPVNKTVVVQ VTGADVIHSW TVPAFGVKQD DATA SEQUENCE AVPGRLAQLW FRAEREGIFF GQCSELCGIS HAYMPITVKV VSEEAYAAWL DATA SEQUENCE EQHHHH 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 30 L HA 0.000 nan 4.340 nan 0.000 0.249 30 L C 0.000 176.821 176.870 -0.081 0.000 1.165 30 L CA 0.000 54.801 54.840 -0.065 0.000 0.813 30 L CB 0.000 42.010 42.059 -0.082 0.000 0.961 31 E N 2.183 122.324 120.200 -0.097 0.000 2.289 31 E HA 0.358 4.709 4.350 0.000 0.000 0.278 31 E C -0.800 175.682 176.600 -0.196 0.000 1.032 31 E CA -0.548 55.788 56.400 -0.106 0.000 0.854 31 E CB 0.996 30.648 29.700 -0.081 0.000 1.046 31 E HN 0.370 nan 8.360 nan 0.000 0.409 32 I N 6.692 127.180 120.570 -0.135 0.000 2.406 32 I HA -0.005 4.166 4.170 0.000 0.000 0.293 32 I C 0.794 176.797 176.117 -0.191 0.000 1.101 32 I CA 0.313 61.509 61.300 -0.174 0.000 1.334 32 I CB 0.279 38.291 38.000 0.020 0.000 1.421 32 I HN 0.635 nan 8.210 nan 0.000 0.513 33 I N 4.339 124.687 120.570 -0.370 0.000 3.443 33 I HA 0.159 4.330 4.170 0.000 0.000 0.277 33 I C 1.663 177.729 176.117 -0.085 0.000 1.169 33 I CA 0.130 61.301 61.300 -0.214 0.000 1.419 33 I CB 0.040 37.918 38.000 -0.203 0.000 1.331 33 I HN 0.595 nan 8.210 nan 0.000 0.458 34 G N 4.487 113.203 108.800 -0.141 0.000 2.915 34 G HA2 0.415 4.375 3.960 0.000 0.000 0.298 34 G HA3 0.415 4.375 3.960 0.000 0.000 0.298 34 G C -0.173 174.753 174.900 0.043 0.000 0.837 34 G CA -0.071 45.052 45.100 0.038 0.000 1.752 34 G HN 0.149 nan 8.290 nan 0.000 0.526 35 R N 1.758 122.309 120.500 0.085 0.000 2.692 35 R HA 0.514 4.854 4.340 0.000 0.000 0.269 35 R C -3.542 172.793 176.300 0.059 0.000 1.030 35 R CA -2.013 54.169 56.100 0.137 0.000 0.882 35 R CB 0.536 30.963 30.300 0.212 0.000 1.250 35 R HN 0.104 nan 8.270 nan 0.000 0.465 36 P HA 0.265 nan 4.420 nan 0.000 0.278 36 P C -0.991 176.311 177.300 0.004 0.000 1.238 36 P CA -0.309 62.791 63.100 0.001 0.000 0.794 36 P CB 0.989 32.674 31.700 -0.025 0.000 0.955 37 Q N 1.800 121.599 119.800 -0.002 0.000 2.345 37 Q HA 0.460 4.800 4.340 0.000 0.000 0.268 37 Q C -2.265 173.729 176.000 -0.011 0.000 1.054 37 Q CA -2.058 53.744 55.803 -0.000 0.000 0.835 37 Q CB 0.816 29.557 28.738 0.005 0.000 1.339 37 Q HN 0.346 nan 8.270 nan 0.000 0.447 38 P HA -0.014 nan 4.420 nan 0.000 0.262 38 P C 0.491 177.780 177.300 -0.018 0.000 1.182 38 P CA 0.917 64.010 63.100 -0.013 0.000 0.761 38 P CB 0.277 31.973 31.700 -0.007 0.000 0.795 39 G N 2.255 111.041 108.800 -0.024 0.000 2.175 39 G HA2 -0.208 3.752 3.960 0.000 0.000 0.265 39 G HA3 -0.208 3.752 3.960 0.000 0.000 0.265 39 G C 0.698 175.576 174.900 -0.037 0.000 0.979 39 G CA -0.058 45.025 45.100 -0.029 0.000 0.663 39 G HN 0.931 nan 8.290 nan 0.000 0.533 40 G N -0.728 108.049 108.800 -0.039 0.000 2.484 40 G HA2 0.494 4.454 3.960 0.000 0.000 0.235 40 G HA3 0.494 4.454 3.960 0.000 0.000 0.235 40 G C 1.039 175.896 174.900 -0.072 0.000 1.282 40 G CA 1.142 46.212 45.100 -0.049 0.000 0.857 40 G HN 1.378 nan 8.290 nan 0.000 0.571 41 T N -1.074 113.427 114.554 -0.089 0.000 3.041 41 T HA 0.415 4.765 4.350 0.000 0.000 0.276 41 T C 0.994 175.586 174.700 -0.180 0.000 0.948 41 T CA 0.567 62.596 62.100 -0.119 0.000 0.885 41 T CB 0.530 69.341 68.868 -0.095 0.000 1.175 41 T HN 0.846 nan 8.240 nan 0.000 0.529 42 G N 0.538 109.236 108.800 -0.170 0.000 2.753 42 G HA2 0.624 4.584 3.960 0.000 0.000 0.285 42 G HA3 0.624 4.584 3.960 0.000 0.000 0.285 42 G C -0.853 173.878 174.900 -0.282 0.000 1.344 42 G CA -1.103 43.856 45.100 -0.236 0.000 1.050 42 G HN 0.189 nan 8.290 nan 0.000 0.532 43 F N 0.037 119.866 119.950 -0.202 0.000 2.485 43 F HA 0.206 4.733 4.527 0.000 0.000 0.327 43 F C 1.512 177.261 175.800 -0.085 0.000 1.203 43 F CA 0.162 58.033 58.000 -0.216 0.000 1.295 43 F CB 0.537 39.191 39.000 -0.575 0.000 1.191 43 F HN 0.242 nan 8.300 nan 0.000 0.588 44 Q N 1.896 121.822 119.800 0.210 0.000 2.421 44 Q HA 0.138 4.478 4.340 0.000 0.000 0.255 44 Q C -2.130 174.010 176.000 0.232 0.000 1.013 44 Q CA -1.701 54.196 55.803 0.157 0.000 0.895 44 Q CB 0.035 28.837 28.738 0.106 0.000 1.271 44 Q HN 0.217 nan 8.270 nan 0.000 0.460 45 P HA -0.111 nan 4.420 nan 0.000 0.266 45 P C -0.757 176.637 177.300 0.156 0.000 1.186 45 P CA 0.348 63.558 63.100 0.184 0.000 0.767 45 P CB 0.556 32.337 31.700 0.135 0.000 0.820 46 S N 1.777 117.520 115.700 0.071 0.000 2.562 46 S HA 0.540 5.010 4.470 0.000 0.000 0.275 46 S C 0.474 175.066 174.600 -0.015 0.000 1.281 46 S CA 0.057 58.190 58.200 -0.111 0.000 1.045 46 S CB -0.083 62.887 63.200 -0.383 0.000 0.962 46 S HN 0.454 nan 8.310 nan 0.000 0.503 47 A N 3.039 125.841 122.820 -0.031 0.000 2.630 47 A HA 0.533 4.853 4.320 0.000 0.000 0.287 47 A C 0.170 177.721 177.584 -0.055 0.000 1.040 47 A CA 0.077 52.108 52.037 -0.010 0.000 0.971 47 A CB -0.248 18.702 19.000 -0.084 0.000 1.241 47 A HN 1.173 nan 8.150 nan 0.000 0.558 48 S N -1.210 114.446 115.700 -0.073 0.000 2.588 48 S HA 0.671 5.142 4.470 0.000 0.000 0.275 48 S C -2.571 171.969 174.600 -0.100 0.000 1.130 48 S CA -0.943 57.191 58.200 -0.111 0.000 0.855 48 S CB 1.990 65.087 63.200 -0.170 0.000 1.116 48 S HN -0.092 nan 8.310 nan 0.000 0.472 49 P HA -0.006 nan 4.420 nan 0.000 0.221 49 P C 1.479 178.745 177.300 -0.056 0.000 1.150 49 P CA 0.602 63.685 63.100 -0.028 0.000 0.800 49 P CB -0.119 31.612 31.700 0.051 0.000 0.787 50 V N 0.913 120.745 119.914 -0.137 0.000 2.358 50 V HA -0.192 3.928 4.120 0.000 0.000 0.246 50 V C 2.838 178.851 176.094 -0.135 0.000 1.047 50 V CA 2.124 64.334 62.300 -0.150 0.000 1.035 50 V CB -1.597 30.033 31.823 -0.321 0.000 0.658 50 V HN 0.096 nan 8.190 nan 0.000 0.452 51 A N -0.467 122.248 122.820 -0.176 0.000 1.902 51 A HA -0.240 4.080 4.320 0.000 0.000 0.217 51 A C 2.398 179.754 177.584 -0.381 0.000 1.181 51 A CA 2.536 54.428 52.037 -0.241 0.000 0.623 51 A CB -1.028 17.825 19.000 -0.245 0.000 0.818 51 A HN 0.480 nan 8.150 nan 0.000 0.443 52 T N 0.043 114.429 114.554 -0.280 0.000 2.684 52 T HA -0.214 4.137 4.350 0.000 0.000 0.267 52 T C 2.081 176.822 174.700 0.069 0.000 1.036 52 T CA 1.865 63.876 62.100 -0.147 0.000 1.148 52 T CB -0.295 68.560 68.868 -0.022 0.000 0.863 52 T HN 0.623 nan 8.240 nan 0.000 0.436 53 Q N 0.019 119.842 119.800 0.038 0.000 2.084 53 Q HA -0.046 4.294 4.340 0.000 0.000 0.202 53 Q C 2.406 178.479 176.000 0.120 0.000 0.978 53 Q CA 1.285 57.145 55.803 0.094 0.000 0.844 53 Q CB -0.368 28.402 28.738 0.053 0.000 0.898 53 Q HN 0.530 nan 8.270 nan 0.000 0.426 54 I N 0.029 120.616 120.570 0.028 0.000 2.163 54 I HA -0.329 3.842 4.170 0.000 0.000 0.243 54 I C 2.154 178.246 176.117 -0.042 0.000 1.085 54 I CA 1.419 62.712 61.300 -0.012 0.000 1.347 54 I CB -0.439 37.506 38.000 -0.091 0.000 1.044 54 I HN 0.335 nan 8.210 nan 0.000 0.408 55 H N -1.278 117.614 119.070 -0.297 0.000 2.352 55 H HA -0.226 4.330 4.556 0.000 0.000 0.299 55 H C 2.148 177.426 175.328 -0.085 0.000 1.097 55 H CA 1.631 57.485 56.048 -0.323 0.000 1.311 55 H CB -0.147 29.463 29.762 -0.252 0.000 1.377 55 H HN 0.406 nan 8.280 nan 0.000 0.504 56 W N 0.671 122.017 121.300 0.077 0.000 2.407 56 W HA -0.117 4.543 4.660 0.000 0.000 0.305 56 W C 2.450 179.020 176.519 0.084 0.000 1.196 56 W CA 0.317 57.700 57.345 0.064 0.000 1.311 56 W CB -0.438 29.033 29.460 0.019 0.000 1.135 56 W HN 0.094 nan 8.180 nan 0.000 0.514 57 L N 0.642 122.059 121.223 0.323 0.000 2.017 57 L HA -0.214 4.127 4.340 0.000 0.000 0.208 57 L C 2.056 179.088 176.870 0.270 0.000 1.073 57 L CA 2.235 57.245 54.840 0.282 0.000 0.745 57 L CB -1.248 40.944 42.059 0.223 0.000 0.894 57 L HN 0.019 nan 8.230 nan 0.000 0.432 58 D N -1.045 119.476 120.400 0.202 0.000 2.117 58 D HA -0.176 4.464 4.640 0.000 0.000 0.197 58 D C 1.970 178.374 176.300 0.173 0.000 0.987 58 D CA 1.322 55.448 54.000 0.210 0.000 0.829 58 D CB 0.021 41.018 40.800 0.328 0.000 0.961 58 D HN 0.488 nan 8.370 nan 0.000 0.460 59 G N 0.028 108.916 108.800 0.147 0.000 2.422 59 G HA2 -0.272 3.688 3.960 0.000 0.000 0.218 59 G HA3 -0.272 3.688 3.960 0.000 0.000 0.218 59 G C 1.533 176.490 174.900 0.096 0.000 1.146 59 G CA 0.538 45.677 45.100 0.064 0.000 0.769 59 G HN 0.390 nan 8.290 nan 0.000 0.547 60 F N 1.160 121.116 119.950 0.010 0.000 2.084 60 F HA 0.045 4.572 4.527 0.000 0.000 0.296 60 F C 2.465 178.257 175.800 -0.014 0.000 1.111 60 F CA 1.209 59.199 58.000 -0.017 0.000 1.224 60 F CB -0.044 38.925 39.000 -0.052 0.000 0.991 60 F HN 0.078 nan 8.300 nan 0.000 0.471 61 I N 0.115 120.632 120.570 -0.089 0.000 2.286 61 I HA -0.258 3.912 4.170 0.000 0.000 0.248 61 I C 2.262 178.300 176.117 -0.132 0.000 1.115 61 I CA 0.817 62.014 61.300 -0.172 0.000 1.392 61 I CB -0.531 37.473 38.000 0.008 0.000 1.065 61 I HN 0.284 nan 8.210 nan 0.000 0.418 62 L N 0.493 121.682 121.223 -0.057 0.000 2.046 62 L HA -0.138 4.203 4.340 0.000 0.000 0.208 62 L C 2.415 179.237 176.870 -0.081 0.000 1.077 62 L CA 1.712 56.522 54.840 -0.051 0.000 0.747 62 L CB -0.448 41.598 42.059 -0.021 0.000 0.896 62 L HN -0.036 nan 8.230 nan 0.000 0.432 63 V N 0.016 119.869 119.914 -0.102 0.000 2.255 63 V HA -0.346 3.774 4.120 0.000 0.000 0.247 63 V C 2.515 178.527 176.094 -0.137 0.000 1.051 63 V CA 2.344 64.581 62.300 -0.105 0.000 1.018 63 V CB -0.511 31.257 31.823 -0.091 0.000 0.641 63 V HN 0.431 nan 8.190 nan 0.000 0.445 64 I N 0.430 120.863 120.570 -0.228 0.000 2.127 64 I HA -0.280 3.890 4.170 0.000 0.000 0.241 64 I C 2.374 178.414 176.117 -0.127 0.000 1.075 64 I CA 2.493 63.661 61.300 -0.220 0.000 1.334 64 I CB -0.488 37.308 38.000 -0.341 0.000 1.040 64 I HN 0.398 nan 8.210 nan 0.000 0.405 65 I N -0.735 119.770 120.570 -0.107 0.000 2.546 65 I HA -0.077 4.093 4.170 0.000 0.000 0.255 65 I C 2.558 178.653 176.117 -0.037 0.000 1.163 65 I CA 1.387 62.652 61.300 -0.058 0.000 1.457 65 I CB -0.527 37.447 38.000 -0.044 0.000 1.092 65 I HN 0.044 nan 8.210 nan 0.000 0.434 66 A N 1.445 124.238 122.820 -0.044 0.000 1.968 66 A HA 0.166 4.486 4.320 0.000 0.000 0.217 66 A C 2.557 180.136 177.584 -0.009 0.000 1.169 66 A CA 1.424 53.446 52.037 -0.026 0.000 0.638 66 A CB -0.785 18.196 19.000 -0.033 0.000 0.812 66 A HN 0.569 nan 8.150 nan 0.000 0.446 67 A N 0.163 122.969 122.820 -0.025 0.000 1.873 67 A HA -0.036 4.284 4.320 0.000 0.000 0.215 67 A C 2.080 179.685 177.584 0.034 0.000 1.186 67 A CA 1.397 53.428 52.037 -0.010 0.000 0.616 67 A CB -0.589 18.377 19.000 -0.056 0.000 0.823 67 A HN 0.463 nan 8.150 nan 0.000 0.442 68 I N 0.316 120.893 120.570 0.012 0.000 2.163 68 I HA -0.273 3.898 4.170 0.000 0.000 0.243 68 I C 2.907 179.100 176.117 0.127 0.000 1.085 68 I CA 2.010 63.350 61.300 0.067 0.000 1.347 68 I CB -0.471 37.542 38.000 0.022 0.000 1.044 68 I HN 0.575 nan 8.210 nan 0.000 0.408 69 T N -1.010 113.583 114.554 0.066 0.000 2.942 69 T HA -0.014 4.337 4.350 0.000 0.000 0.265 69 T C 1.857 176.593 174.700 0.060 0.000 1.062 69 T CA 0.681 62.812 62.100 0.052 0.000 1.139 69 T CB -0.540 68.339 68.868 0.018 0.000 0.883 69 T HN 0.235 nan 8.240 nan 0.000 0.468 70 I N 0.188 120.800 120.570 0.069 0.000 2.179 70 I HA -0.026 4.145 4.170 0.000 0.000 0.242 70 I C 2.245 178.429 176.117 0.111 0.000 1.088 70 I CA 1.609 62.951 61.300 0.069 0.000 1.357 70 I CB -0.456 37.579 38.000 0.058 0.000 1.051 70 I HN 0.203 nan 8.210 nan 0.000 0.409 71 F N 1.107 121.054 119.950 -0.006 0.000 2.043 71 F HA -0.302 4.225 4.527 0.000 0.000 0.297 71 F C 2.478 178.286 175.800 0.013 0.000 1.121 71 F CA 1.967 59.968 58.000 0.002 0.000 1.199 71 F CB -0.250 38.750 39.000 0.001 0.000 0.968 71 F HN -0.242 nan 8.300 nan 0.000 0.478 72 V N 0.032 119.950 119.914 0.007 0.000 2.332 72 V HA -0.351 3.770 4.120 0.000 0.000 0.248 72 V C 2.258 178.298 176.094 -0.090 0.000 1.055 72 V CA 2.455 64.697 62.300 -0.096 0.000 1.038 72 V CB -1.063 30.764 31.823 0.007 0.000 0.651 72 V HN 0.497 nan 8.190 nan 0.000 0.450 73 T N 0.206 114.740 114.554 -0.033 0.000 2.777 73 T HA -0.100 4.250 4.350 0.000 0.000 0.266 73 T C 1.881 176.568 174.700 -0.020 0.000 1.040 73 T CA 1.410 63.500 62.100 -0.018 0.000 1.141 73 T CB -0.266 68.601 68.868 -0.001 0.000 0.868 73 T HN 0.298 nan 8.240 nan 0.000 0.444 74 L N 0.389 121.590 121.223 -0.036 0.000 2.093 74 L HA -0.017 4.324 4.340 0.000 0.000 0.208 74 L C 2.477 179.335 176.870 -0.020 0.000 1.085 74 L CA 0.922 55.748 54.840 -0.024 0.000 0.755 74 L CB -0.596 41.449 42.059 -0.023 0.000 0.904 74 L HN 0.261 nan 8.230 nan 0.000 0.435 75 L N -0.336 120.807 121.223 -0.134 0.000 2.012 75 L HA -0.265 4.075 4.340 0.000 0.000 0.210 75 L C 2.513 179.426 176.870 0.071 0.000 1.073 75 L CA 1.541 56.332 54.840 -0.081 0.000 0.748 75 L CB -0.427 41.479 42.059 -0.255 0.000 0.891 75 L HN 0.211 nan 8.230 nan 0.000 0.431 76 I N -0.331 120.254 120.570 0.026 0.000 2.208 76 I HA -0.330 3.840 4.170 0.000 0.000 0.245 76 I C 2.413 178.591 176.117 0.102 0.000 1.097 76 I CA 1.409 62.745 61.300 0.060 0.000 1.363 76 I CB -0.209 37.805 38.000 0.023 0.000 1.051 76 I HN 0.215 nan 8.210 nan 0.000 0.413 77 L N -0.977 120.302 121.223 0.094 0.000 2.072 77 L HA -0.223 4.117 4.340 0.000 0.000 0.205 77 L C 2.650 179.621 176.870 0.169 0.000 1.079 77 L CA 1.330 56.232 54.840 0.103 0.000 0.752 77 L CB -0.801 41.294 42.059 0.060 0.000 0.906 77 L HN 0.237 nan 8.230 nan 0.000 0.436 78 Y N 1.036 121.387 120.300 0.086 0.000 2.097 78 Y HA -0.313 4.237 4.550 0.000 0.000 0.282 78 Y C 2.572 178.613 175.900 0.236 0.000 1.152 78 Y CA 1.643 59.835 58.100 0.155 0.000 1.136 78 Y CB -0.191 38.326 38.460 0.094 0.000 0.975 78 Y HN 0.097 nan 8.280 nan 0.000 0.498 79 A N -0.735 122.252 122.820 0.279 0.000 1.933 79 A HA -0.165 4.155 4.320 0.000 0.000 0.218 79 A C 2.300 180.023 177.584 0.231 0.000 1.175 79 A CA 1.930 54.174 52.037 0.344 0.000 0.628 79 A CB -1.300 17.921 19.000 0.369 0.000 0.814 79 A HN 0.373 nan 8.150 nan 0.000 0.444 80 V N -2.197 117.815 119.914 0.164 0.000 2.515 80 V HA -0.222 3.899 4.120 0.000 0.000 0.250 80 V C 2.097 178.262 176.094 0.118 0.000 1.058 80 V CA 1.828 64.215 62.300 0.145 0.000 1.064 80 V CB -0.702 31.197 31.823 0.127 0.000 0.675 80 V HN 0.888 nan 8.190 nan 0.000 0.461 81 W N 1.205 122.430 121.300 -0.126 0.000 2.444 81 W HA -0.120 4.540 4.660 0.000 0.000 0.308 81 W C 2.641 178.979 176.519 -0.301 0.000 1.183 81 W CA 1.635 58.859 57.345 -0.201 0.000 1.340 81 W CB -0.227 29.099 29.460 -0.224 0.000 1.138 81 W HN 0.035 nan 8.180 nan 0.000 0.510 82 R N -0.062 120.048 120.500 -0.651 0.000 2.092 82 R HA -0.090 4.250 4.340 0.000 0.000 0.231 82 R C 1.209 176.912 176.300 -0.996 0.000 1.119 82 R CA 1.690 57.078 56.100 -1.186 0.000 0.970 82 R CB -1.117 28.295 30.300 -1.481 0.000 0.864 82 R HN 0.237 nan 8.270 nan 0.000 0.440 83 F N -0.105 119.712 119.950 -0.223 0.000 2.668 83 F HA 0.275 4.802 4.527 0.000 0.000 0.301 83 F C 0.517 176.261 175.800 -0.093 0.000 1.106 83 F CA -0.740 57.183 58.000 -0.127 0.000 1.289 83 F CB -0.493 38.471 39.000 -0.059 0.000 1.006 83 F HN 0.044 nan 8.300 nan 0.000 0.535 84 H N 2.444 121.455 119.070 -0.099 0.000 2.948 84 H HA -0.051 4.505 4.556 0.000 0.000 0.351 84 H C 1.420 176.708 175.328 -0.067 0.000 1.079 84 H CA 1.089 57.089 56.048 -0.081 0.000 1.407 84 H CB 0.979 30.659 29.762 -0.136 0.000 1.373 84 H HN 0.550 nan 8.280 nan 0.000 0.605 85 E N 3.348 123.178 120.200 -0.617 0.000 2.204 85 E HA -0.172 4.179 4.350 0.000 0.000 0.195 85 E C 1.159 177.645 176.600 -0.190 0.000 0.990 85 E CA 0.755 56.947 56.400 -0.348 0.000 0.821 85 E CB 0.127 29.619 29.700 -0.347 0.000 0.750 85 E HN 0.412 nan 8.360 nan 0.000 0.477 86 K N 0.670 121.016 120.400 -0.091 0.000 2.217 86 K HA -0.053 4.268 4.320 0.000 0.000 0.202 86 K C 2.075 178.675 176.600 -0.001 0.000 1.051 86 K CA 0.989 57.309 56.287 0.054 0.000 0.952 86 K CB -0.038 32.579 32.500 0.195 0.000 0.736 86 K HN 0.238 nan 8.250 nan 0.000 0.453 87 R N 0.191 120.671 120.500 -0.034 0.000 2.225 87 R HA 0.088 4.428 4.340 0.000 0.000 0.194 87 R C 0.225 176.457 176.300 -0.113 0.000 0.957 87 R CA 0.228 56.249 56.100 -0.132 0.000 1.042 87 R CB 0.488 30.612 30.300 -0.293 0.000 1.004 87 R HN -0.055 nan 8.270 nan 0.000 0.509 88 N N 1.071 119.732 118.700 -0.065 0.000 2.682 88 N HA 0.113 4.853 4.740 0.000 0.000 0.252 88 N C -0.445 175.059 175.510 -0.009 0.000 1.081 88 N CA -0.129 52.921 53.050 -0.001 0.000 0.844 88 N CB 1.309 39.868 38.487 0.120 0.000 1.167 88 N HN 0.106 nan 8.380 nan 0.000 0.523 89 K N 0.494 120.883 120.400 -0.018 0.000 2.243 89 K HA 0.111 4.432 4.320 0.000 0.000 0.201 89 K C 0.307 176.894 176.600 -0.022 0.000 1.051 89 K CA 0.676 56.945 56.287 -0.029 0.000 0.970 89 K CB 0.599 33.083 32.500 -0.027 0.000 0.755 89 K HN 0.189 nan 8.250 nan 0.000 0.465 90 V N 4.488 124.398 119.914 -0.006 0.000 2.357 90 V HA 0.194 4.314 4.120 0.000 0.000 0.284 90 V C -2.216 173.876 176.094 -0.003 0.000 1.018 90 V CA -1.926 60.370 62.300 -0.007 0.000 0.841 90 V CB 1.212 33.036 31.823 0.000 0.000 0.991 90 V HN 0.133 nan 8.190 nan 0.000 0.437 91 P HA 0.395 nan 4.420 nan 0.000 0.275 91 P C -0.107 177.162 177.300 -0.051 0.000 1.227 91 P CA -0.099 62.969 63.100 -0.053 0.000 0.781 91 P CB 1.297 32.947 31.700 -0.084 0.000 0.906 92 A N 3.504 126.286 122.820 -0.064 0.000 2.364 92 A HA 0.172 4.492 4.320 0.000 0.000 0.258 92 A C 1.034 178.532 177.584 -0.143 0.000 1.131 92 A CA 0.082 52.099 52.037 -0.034 0.000 0.800 92 A CB 0.005 19.059 19.000 0.089 0.000 1.086 92 A HN 0.636 nan 8.150 nan 0.000 0.508 93 R N -1.319 119.124 120.500 -0.096 0.000 2.539 93 R HA 0.153 4.493 4.340 0.000 0.000 0.342 93 R C -0.654 175.585 176.300 -0.101 0.000 0.941 93 R CA -0.107 55.922 56.100 -0.119 0.000 1.146 93 R CB 0.173 30.455 30.300 -0.029 0.000 1.541 93 R HN 0.714 nan 8.270 nan 0.000 0.525 94 F N 0.596 120.533 119.950 -0.022 0.000 2.553 94 F HA 0.172 4.700 4.527 0.001 0.000 0.356 94 F C 1.051 176.830 175.800 -0.036 0.000 1.142 94 F CA 0.265 58.261 58.000 -0.007 0.000 1.322 94 F CB 0.600 39.600 39.000 -0.001 0.000 1.126 94 F HN -0.140 nan 8.300 nan 0.000 0.599 95 T N -1.838 112.794 114.554 0.129 0.000 3.192 95 T HA 0.318 4.668 4.350 0.000 0.000 0.295 95 T C -0.245 174.263 174.700 -0.319 0.000 0.947 95 T CA -0.243 61.784 62.100 -0.122 0.000 0.916 95 T CB -0.772 67.954 68.868 -0.236 0.000 1.169 95 T HN 0.826 nan 8.240 nan 0.000 0.540 96 H N 0.929 120.118 119.070 0.197 0.000 2.985 96 H HA 0.623 5.179 4.556 0.000 0.000 0.360 96 H C -1.156 174.197 175.328 0.042 0.000 1.221 96 H CA -0.797 55.308 56.048 0.095 0.000 1.121 96 H CB 1.917 31.705 29.762 0.044 0.000 1.854 96 H HN 0.094 nan 8.280 nan 0.000 0.551 97 N N 0.628 119.370 118.700 0.071 0.000 3.211 97 N HA -0.021 4.720 4.740 0.000 0.000 0.183 97 N C -0.028 175.396 175.510 -0.143 0.000 1.447 97 N CA 0.037 53.044 53.050 -0.071 0.000 0.840 97 N CB 0.634 39.037 38.487 -0.140 0.000 1.611 97 N HN 0.449 nan 8.380 nan 0.000 0.610 98 S N 1.214 116.860 115.700 -0.091 0.000 2.372 98 S HA -0.109 4.361 4.470 0.000 0.000 0.227 98 S C -0.953 173.554 174.600 -0.155 0.000 1.044 98 S CA 1.659 59.791 58.200 -0.113 0.000 1.050 98 S CB -0.451 62.706 63.200 -0.073 0.000 0.901 98 S HN 0.527 nan 8.310 nan 0.000 0.447 99 P HA -0.069 nan 4.420 nan 0.000 0.216 99 P C 1.473 178.670 177.300 -0.172 0.000 1.150 99 P CA 0.679 63.707 63.100 -0.120 0.000 0.837 99 P CB -0.004 31.644 31.700 -0.087 0.000 0.786 100 L N 0.069 121.143 121.223 -0.248 0.000 2.072 100 L HA -0.088 4.252 4.340 0.000 0.000 0.205 100 L C 1.947 178.369 176.870 -0.747 0.000 1.079 100 L CA 1.861 56.492 54.840 -0.349 0.000 0.752 100 L CB -1.229 40.635 42.059 -0.324 0.000 0.906 100 L HN -0.062 nan 8.230 nan 0.000 0.436 101 E N -0.617 119.025 120.200 -0.930 0.000 2.204 101 E HA -0.161 4.190 4.350 0.000 0.000 0.194 101 E C 2.346 178.626 176.600 -0.534 0.000 0.989 101 E CA 1.359 57.024 56.400 -1.225 0.000 0.824 101 E CB -0.346 28.992 29.700 -0.604 0.000 0.756 101 E HN 0.614 nan 8.360 nan 0.000 0.477 102 I N 0.966 121.363 120.570 -0.288 0.000 2.333 102 I HA 0.126 4.297 4.170 0.000 0.000 0.246 102 I C 2.517 178.607 176.117 -0.045 0.000 1.106 102 I CA 1.706 62.942 61.300 -0.107 0.000 1.411 102 I CB -1.410 36.545 38.000 -0.075 0.000 1.082 102 I HN 0.225 nan 8.210 nan 0.000 0.420 103 A N 0.160 122.940 122.820 -0.067 0.000 1.969 103 A HA -0.113 4.207 4.320 0.000 0.000 0.218 103 A C 2.066 179.739 177.584 0.149 0.000 1.169 103 A CA 1.668 53.720 52.037 0.026 0.000 0.635 103 A CB -1.026 17.985 19.000 0.017 0.000 0.810 103 A HN 1.349 nan 8.150 nan 0.000 0.445 104 W N -0.462 120.866 121.300 0.047 0.000 3.256 104 W HA 0.328 4.988 4.660 0.001 0.000 0.269 104 W C 0.571 177.119 176.519 0.047 0.000 1.310 104 W CA 0.730 58.108 57.345 0.057 0.000 1.673 104 W CB -1.250 28.257 29.460 0.079 0.000 1.115 104 W HN 0.068 nan 8.180 nan 0.000 0.686 105 T N 0.520 115.316 114.554 0.403 0.000 3.000 105 T HA 0.094 4.445 4.350 0.000 0.000 0.248 105 T C 1.541 176.336 174.700 0.158 0.000 1.034 105 T CA 0.617 62.888 62.100 0.285 0.000 1.060 105 T CB 0.265 69.265 68.868 0.221 0.000 0.983 105 T HN 0.007 nan 8.240 nan 0.000 0.482 106 I N 0.470 121.116 120.570 0.125 0.000 2.867 106 I HA 0.068 4.238 4.170 0.000 0.000 0.265 106 I C 2.170 178.332 176.117 0.075 0.000 1.162 106 I CA 0.510 61.859 61.300 0.082 0.000 1.471 106 I CB 0.103 38.136 38.000 0.056 0.000 1.123 106 I HN 0.014 nan 8.210 nan 0.000 0.440 107 V N 1.825 121.790 119.914 0.085 0.000 2.307 107 V HA -0.145 3.975 4.120 0.000 0.000 0.245 107 V C -0.357 175.769 176.094 0.053 0.000 1.045 107 V CA 2.086 64.423 62.300 0.061 0.000 1.024 107 V CB -1.610 30.246 31.823 0.054 0.000 0.651 107 V HN 0.280 nan 8.190 nan 0.000 0.449 108 P HA -0.186 nan 4.420 nan 0.000 0.215 108 P C 1.791 179.121 177.300 0.051 0.000 1.157 108 P CA 1.726 64.856 63.100 0.050 0.000 0.874 108 P CB -0.076 31.658 31.700 0.056 0.000 0.790 109 I N -1.347 119.259 120.570 0.060 0.000 2.194 109 I HA -0.240 3.931 4.170 0.000 0.000 0.246 109 I C 2.251 178.402 176.117 0.056 0.000 1.093 109 I CA 1.422 62.756 61.300 0.057 0.000 1.355 109 I CB -0.842 37.193 38.000 0.057 0.000 1.046 109 I HN -0.158 nan 8.210 nan 0.000 0.413 110 V N 1.180 121.127 119.914 0.054 0.000 2.295 110 V HA -0.290 3.830 4.120 0.000 0.000 0.246 110 V C 2.332 178.467 176.094 0.069 0.000 1.049 110 V CA 2.007 64.341 62.300 0.057 0.000 1.024 110 V CB -0.400 31.452 31.823 0.049 0.000 0.648 110 V HN 0.320 nan 8.190 nan 0.000 0.447 111 I N -0.442 120.160 120.570 0.054 0.000 2.151 111 I HA -0.314 3.856 4.170 0.000 0.000 0.243 111 I C 2.346 178.507 176.117 0.073 0.000 1.080 111 I CA 1.784 63.113 61.300 0.048 0.000 1.339 111 I CB -0.415 37.590 38.000 0.008 0.000 1.039 111 I HN 0.260 nan 8.210 nan 0.000 0.409 112 L N -0.202 121.061 121.223 0.067 0.000 2.017 112 L HA -0.192 4.148 4.340 0.000 0.000 0.208 112 L C 2.603 179.535 176.870 0.104 0.000 1.073 112 L CA 1.032 55.919 54.840 0.078 0.000 0.745 112 L CB -0.682 41.414 42.059 0.062 0.000 0.894 112 L HN 0.085 nan 8.230 nan 0.000 0.432 113 V N 0.200 120.169 119.914 0.092 0.000 2.392 113 V HA -0.315 3.805 4.120 0.000 0.000 0.249 113 V C 2.770 178.942 176.094 0.131 0.000 1.059 113 V CA 1.814 64.169 62.300 0.091 0.000 1.051 113 V CB -0.982 30.881 31.823 0.066 0.000 0.658 113 V HN 0.490 nan 8.190 nan 0.000 0.455 114 A N 0.063 122.989 122.820 0.176 0.000 1.877 114 A HA -0.190 4.130 4.320 0.000 0.000 0.216 114 A C 2.183 180.044 177.584 0.461 0.000 1.186 114 A CA 2.035 54.251 52.037 0.299 0.000 0.620 114 A CB -0.560 18.634 19.000 0.324 0.000 0.822 114 A HN 0.488 nan 8.150 nan 0.000 0.443 115 I N -0.161 120.644 120.570 0.391 0.000 2.127 115 I HA -0.253 3.917 4.170 0.000 0.000 0.241 115 I C 2.725 179.038 176.117 0.327 0.000 1.075 115 I CA 1.326 62.880 61.300 0.423 0.000 1.334 115 I CB -0.680 37.459 38.000 0.232 0.000 1.040 115 I HN 0.401 nan 8.210 nan 0.000 0.405 116 G N 0.268 109.195 108.800 0.212 0.000 2.469 116 G HA2 -0.271 3.690 3.960 0.000 0.000 0.220 116 G HA3 -0.271 3.690 3.960 0.000 0.000 0.220 116 G C 1.813 176.783 174.900 0.118 0.000 1.136 116 G CA 0.916 46.106 45.100 0.149 0.000 0.759 116 G HN 0.523 nan 8.290 nan 0.000 0.562 117 A N 0.165 123.044 122.820 0.098 0.000 1.898 117 A HA 0.226 4.546 4.320 0.000 0.000 0.216 117 A C 2.113 179.609 177.584 -0.148 0.000 1.181 117 A CA 1.136 53.136 52.037 -0.061 0.000 0.620 117 A CB -0.402 18.510 19.000 -0.147 0.000 0.819 117 A HN 0.317 nan 8.150 nan 0.000 0.442 118 F N -0.750 119.206 119.950 0.009 0.000 2.512 118 F HA 0.017 4.544 4.527 0.000 0.000 0.296 118 F C 2.777 178.592 175.800 0.026 0.000 1.110 118 F CA 1.142 59.117 58.000 -0.042 0.000 1.446 118 F CB 0.058 38.955 39.000 -0.171 0.000 1.092 118 F HN 0.265 nan 8.300 nan 0.000 0.554 119 S N -0.046 115.803 115.700 0.248 0.000 2.421 119 S HA -0.008 4.462 4.470 0.000 0.000 0.224 119 S C 2.076 176.779 174.600 0.172 0.000 1.035 119 S CA 0.499 58.824 58.200 0.208 0.000 0.953 119 S CB -0.266 63.059 63.200 0.208 0.000 0.810 119 S HN 0.295 nan 8.310 nan 0.000 0.497 120 L N 1.624 122.936 121.223 0.149 0.000 2.046 120 L HA -0.021 4.319 4.340 0.000 0.000 0.208 120 L C -0.907 176.093 176.870 0.216 0.000 1.077 120 L CA 1.253 56.206 54.840 0.189 0.000 0.747 120 L CB -1.281 40.850 42.059 0.120 0.000 0.896 120 L HN 0.296 nan 8.230 nan 0.000 0.432 121 P HA -0.157 nan 4.420 nan 0.000 0.214 121 P C 1.938 179.342 177.300 0.173 0.000 1.163 121 P CA 1.253 64.397 63.100 0.074 0.000 0.883 121 P CB 0.003 31.700 31.700 -0.005 0.000 0.788 122 V N -0.431 119.573 119.914 0.149 0.000 2.324 122 V HA -0.242 3.878 4.120 0.000 0.000 0.250 122 V C 2.451 178.647 176.094 0.169 0.000 1.060 122 V CA 1.814 64.203 62.300 0.148 0.000 1.042 122 V CB -1.310 30.594 31.823 0.134 0.000 0.650 122 V HN 0.059 nan 8.190 nan 0.000 0.450 123 L N -0.878 120.461 121.223 0.193 0.000 2.046 123 L HA -0.096 4.245 4.340 0.000 0.000 0.208 123 L C 2.126 179.081 176.870 0.143 0.000 1.077 123 L CA 1.935 56.870 54.840 0.157 0.000 0.747 123 L CB -0.658 41.494 42.059 0.154 0.000 0.896 123 L HN 0.218 nan 8.230 nan 0.000 0.432 124 F N 0.025 120.015 119.950 0.068 0.000 2.146 124 F HA -0.183 4.344 4.527 0.000 0.000 0.298 124 F C 2.498 178.353 175.800 0.092 0.000 1.096 124 F CA 1.813 59.851 58.000 0.062 0.000 1.275 124 F CB -0.816 38.204 39.000 0.034 0.000 1.008 124 F HN 0.287 nan 8.300 nan 0.000 0.480 125 N N 0.054 118.924 118.700 0.285 0.000 2.223 125 N HA -0.208 4.533 4.740 0.000 0.000 0.185 125 N C 1.794 177.535 175.510 0.386 0.000 1.016 125 N CA 1.319 54.532 53.050 0.273 0.000 0.863 125 N CB -0.219 38.413 38.487 0.242 0.000 0.983 125 N HN 0.366 nan 8.380 nan 0.000 0.429 126 Q N -1.037 118.928 119.800 0.275 0.000 2.123 126 Q HA -0.022 4.318 4.340 0.000 0.000 0.199 126 Q C 1.108 177.275 176.000 0.279 0.000 0.966 126 Q CA 0.964 56.908 55.803 0.235 0.000 0.845 126 Q CB 0.196 28.993 28.738 0.098 0.000 0.907 126 Q HN 0.438 nan 8.270 nan 0.000 0.439 127 Q N -0.122 119.774 119.800 0.159 0.000 2.352 127 Q HA 0.095 4.435 4.340 0.000 0.000 0.212 127 Q C -0.328 175.709 176.000 0.062 0.000 0.888 127 Q CA 0.288 56.141 55.803 0.083 0.000 0.934 127 Q CB 0.797 29.505 28.738 -0.050 0.000 1.093 127 Q HN 0.349 nan 8.270 nan 0.000 0.523 128 E N 1.353 121.590 120.200 0.062 0.000 2.070 128 E HA 0.167 4.518 4.350 0.000 0.000 0.282 128 E C -0.594 175.948 176.600 -0.097 0.000 1.104 128 E CA -0.207 56.185 56.400 -0.013 0.000 0.876 128 E CB 0.526 30.224 29.700 -0.004 0.000 1.055 128 E HN 0.119 nan 8.360 nan 0.000 0.401 129 I N 6.878 127.393 120.570 -0.091 0.000 2.421 129 I HA 0.076 4.247 4.170 0.000 0.000 0.291 129 I C -1.481 174.465 176.117 -0.285 0.000 1.089 129 I CA -1.381 59.821 61.300 -0.164 0.000 1.354 129 I CB -0.050 37.927 38.000 -0.038 0.000 1.413 129 I HN 0.368 nan 8.210 nan 0.000 0.513 130 P HA 0.266 nan 4.420 nan 0.000 0.279 130 P C -0.228 176.912 177.300 -0.267 0.000 1.282 130 P CA -0.461 62.387 63.100 -0.420 0.000 0.788 130 P CB 0.342 31.660 31.700 -0.638 0.000 1.139 131 E N -0.621 119.453 120.200 -0.210 0.000 2.376 131 E HA 0.442 4.793 4.350 0.000 0.000 0.266 131 E C 0.242 176.756 176.600 -0.143 0.000 1.009 131 E CA -0.303 56.010 56.400 -0.145 0.000 0.902 131 E CB -0.315 29.316 29.700 -0.114 0.000 0.972 131 E HN 0.693 nan 8.360 nan 0.000 0.439 132 A N 2.591 125.344 122.820 -0.112 0.000 2.409 132 A HA 0.410 4.730 4.320 0.000 0.000 0.262 132 A C 0.420 177.954 177.584 -0.082 0.000 1.113 132 A CA -0.193 51.781 52.037 -0.105 0.000 0.790 132 A CB 0.405 19.350 19.000 -0.091 0.000 1.046 132 A HN 0.744 nan 8.150 nan 0.000 0.496 133 D N 0.918 121.264 120.400 -0.090 0.000 2.183 133 D HA 0.071 4.711 4.640 0.000 0.000 0.205 133 D C 0.166 176.448 176.300 -0.030 0.000 0.962 133 D CA 1.375 55.342 54.000 -0.056 0.000 0.849 133 D CB 0.213 40.973 40.800 -0.067 0.000 0.978 133 D HN 0.264 nan 8.370 nan 0.000 0.488 134 V N 0.635 120.504 119.914 -0.074 0.000 2.656 134 V HA 0.351 4.472 4.120 0.000 0.000 0.307 134 V C -0.303 175.735 176.094 -0.093 0.000 1.051 134 V CA -0.580 61.698 62.300 -0.037 0.000 0.893 134 V CB 2.334 34.111 31.823 -0.077 0.000 0.999 134 V HN -0.127 nan 8.190 nan 0.000 0.426 135 T N 3.777 118.298 114.554 -0.055 0.000 2.809 135 T HA 0.651 5.001 4.350 0.000 0.000 0.284 135 T C -0.621 173.962 174.700 -0.195 0.000 0.992 135 T CA -0.406 61.628 62.100 -0.111 0.000 0.957 135 T CB 1.551 70.383 68.868 -0.061 0.000 0.942 135 T HN 0.372 nan 8.240 nan 0.000 0.439 136 V N 3.561 123.305 119.914 -0.283 0.000 2.540 136 V HA 0.528 4.648 4.120 0.000 0.000 0.302 136 V C -0.053 175.882 176.094 -0.263 0.000 1.035 136 V CA -1.020 61.043 62.300 -0.395 0.000 0.873 136 V CB 1.986 33.511 31.823 -0.496 0.000 0.992 136 V HN 0.731 nan 8.190 nan 0.000 0.428 137 K N 3.590 123.869 120.400 -0.202 0.000 2.265 137 K HA 0.693 5.013 4.320 0.000 0.000 0.267 137 K C -1.351 175.117 176.600 -0.220 0.000 0.994 137 K CA -0.397 55.784 56.287 -0.177 0.000 0.860 137 K CB 1.577 34.017 32.500 -0.100 0.000 1.099 137 K HN 0.529 nan 8.250 nan 0.000 0.448 138 V N 3.567 123.290 119.914 -0.318 0.000 2.417 138 V HA 0.348 4.468 4.120 0.000 0.000 0.291 138 V C -0.401 175.557 176.094 -0.226 0.000 1.024 138 V CA -0.700 61.338 62.300 -0.437 0.000 0.861 138 V CB 1.736 33.091 31.823 -0.779 0.000 0.985 138 V HN 0.820 nan 8.190 nan 0.000 0.436 139 T N 3.347 117.808 114.554 -0.154 0.000 2.812 139 T HA 0.570 4.920 4.350 0.000 0.000 0.282 139 T C 0.361 174.916 174.700 -0.241 0.000 0.990 139 T CA -0.404 61.580 62.100 -0.194 0.000 0.960 139 T CB 1.599 70.299 68.868 -0.280 0.000 0.948 139 T HN 0.937 nan 8.240 nan 0.000 0.438 140 G N 2.066 110.630 108.800 -0.393 0.000 2.353 140 G HA2 0.564 4.524 3.960 0.000 0.000 0.284 140 G HA3 0.564 4.524 3.960 0.000 0.000 0.284 140 G C -1.373 172.777 174.900 -1.251 0.000 1.172 140 G CA -0.188 44.274 45.100 -1.063 0.000 0.854 140 G HN 0.583 nan 8.290 nan 0.000 0.485 141 Y N -0.471 118.999 120.300 -1.383 0.000 2.602 141 Y HA 0.377 4.927 4.550 0.000 0.000 0.342 141 Y C 0.502 175.736 175.900 -1.111 0.000 1.029 141 Y CA -0.894 56.539 58.100 -1.113 0.000 1.080 141 Y CB 1.885 39.437 38.460 -1.514 0.000 1.284 141 Y HN 0.403 nan 8.280 nan 0.000 0.485 142 Q N 1.925 121.312 119.800 -0.689 0.000 2.369 142 Q HA 0.137 4.478 4.340 0.000 0.000 0.247 142 Q C -1.445 174.153 176.000 -0.671 0.000 1.083 142 Q CA 0.050 55.038 55.803 -1.358 0.000 0.905 142 Q CB 0.562 28.191 28.738 -1.848 0.000 1.305 142 Q HN 0.492 nan 8.270 nan 0.000 0.465 143 W N 5.502 126.927 121.300 0.208 0.000 2.481 143 W HA 0.255 4.914 4.660 -0.000 0.000 0.285 143 W C -0.937 175.643 176.519 0.100 0.000 1.017 143 W CA -0.643 56.741 57.345 0.065 0.000 1.499 143 W CB 0.505 30.066 29.460 0.169 0.000 1.381 143 W HN 0.593 nan 8.180 nan 0.000 0.390 144 Y N -0.653 119.502 120.300 -0.242 0.000 2.814 144 Y HA 0.602 5.153 4.550 0.000 0.000 0.348 144 Y C -1.939 173.679 175.900 -0.470 0.000 1.245 144 Y CA -2.472 55.414 58.100 -0.356 0.000 1.086 144 Y CB 0.530 38.533 38.460 -0.763 0.000 1.373 144 Y HN 0.050 nan 8.280 nan 0.000 0.451 145 W N 0.721 122.077 121.300 0.093 0.000 2.666 145 W HA 0.745 5.406 4.660 0.001 0.000 0.334 145 W C -0.010 176.555 176.519 0.077 0.000 1.051 145 W CA -1.061 56.289 57.345 0.008 0.000 1.224 145 W CB 2.501 31.991 29.460 0.049 0.000 1.405 145 W HN 0.903 nan 8.180 nan 0.000 0.513 146 G N 1.784 110.710 108.800 0.210 0.000 2.416 146 G HA2 0.617 4.578 3.960 0.000 0.000 0.324 146 G HA3 0.617 4.578 3.960 0.000 0.000 0.324 146 G C -2.043 172.710 174.900 -0.246 0.000 1.194 146 G CA -0.471 44.717 45.100 0.147 0.000 0.922 146 G HN 0.386 nan 8.290 nan 0.000 0.467 147 Y N 0.468 120.685 120.300 -0.139 0.000 2.409 147 Y HA 0.519 5.069 4.550 0.001 0.000 0.339 147 Y C 0.439 176.213 175.900 -0.210 0.000 1.033 147 Y CA -0.717 57.221 58.100 -0.270 0.000 1.094 147 Y CB 2.371 40.539 38.460 -0.488 0.000 1.210 147 Y HN 0.495 nan 8.280 nan 0.000 0.456 148 E N 1.907 122.141 120.200 0.056 0.000 2.256 148 E HA 0.349 4.699 4.350 0.000 0.000 0.268 148 E C -1.868 174.845 176.600 0.188 0.000 0.877 148 E CA -0.982 55.508 56.400 0.150 0.000 0.757 148 E CB 1.827 31.577 29.700 0.083 0.000 1.183 148 E HN 0.435 nan 8.360 nan 0.000 0.418 149 Y N 2.859 123.224 120.300 0.108 0.000 2.593 149 Y HA 0.196 4.746 4.550 0.000 0.000 0.331 149 Y C -1.568 174.381 175.900 0.081 0.000 0.986 149 Y CA -2.610 55.565 58.100 0.124 0.000 1.262 149 Y CB 0.599 39.176 38.460 0.195 0.000 1.098 149 Y HN 0.475 nan 8.280 nan 0.000 0.506 150 P HA -0.160 nan 4.420 nan 0.000 0.217 150 P C 0.584 177.945 177.300 0.102 0.000 1.150 150 P CA 1.468 64.629 63.100 0.102 0.000 0.832 150 P CB 0.599 32.329 31.700 0.051 0.000 0.787 151 D N -0.199 120.270 120.400 0.115 0.000 2.309 151 D HA -0.107 4.533 4.640 0.000 0.000 0.212 151 D C 1.504 177.856 176.300 0.088 0.000 0.968 151 D CA 0.991 55.049 54.000 0.096 0.000 0.882 151 D CB -0.097 40.767 40.800 0.107 0.000 0.918 151 D HN 0.329 nan 8.370 nan 0.000 0.503 152 E N -0.114 120.157 120.200 0.118 0.000 2.539 152 E HA 0.041 4.391 4.350 0.000 0.000 0.215 152 E C -0.013 176.608 176.600 0.034 0.000 0.965 152 E CA -0.046 56.381 56.400 0.045 0.000 1.019 152 E CB 0.515 30.233 29.700 0.030 0.000 1.059 152 E HN 0.305 nan 8.360 nan 0.000 0.496 153 E N 0.838 121.093 120.200 0.092 0.000 2.360 153 E HA -0.210 4.140 4.350 0.000 0.000 0.238 153 E C -0.371 176.298 176.600 0.115 0.000 1.186 153 E CA 0.371 56.836 56.400 0.108 0.000 0.719 153 E CB -1.677 28.086 29.700 0.105 0.000 1.236 153 E HN 0.321 nan 8.360 nan 0.000 0.386 154 I N 1.012 121.649 120.570 0.111 0.000 2.377 154 I HA 0.300 4.470 4.170 0.000 0.000 0.293 154 I C 0.472 176.731 176.117 0.237 0.000 0.987 154 I CA -0.422 60.936 61.300 0.097 0.000 1.185 154 I CB 1.675 39.563 38.000 -0.187 0.000 1.341 154 I HN 0.111 nan 8.210 nan 0.000 0.455 155 S N 6.114 121.980 115.700 0.278 0.000 2.564 155 S HA 0.882 5.352 4.470 0.000 0.000 0.274 155 S C -0.888 173.954 174.600 0.405 0.000 1.124 155 S CA -0.657 57.693 58.200 0.250 0.000 0.869 155 S CB 2.132 65.439 63.200 0.179 0.000 1.105 155 S HN 0.588 nan 8.310 nan 0.000 0.472 156 F N -1.357 118.787 119.950 0.324 0.000 2.770 156 F HA 0.869 5.397 4.527 0.000 0.000 0.313 156 F C -1.319 174.709 175.800 0.380 0.000 1.154 156 F CA -1.071 57.123 58.000 0.324 0.000 0.923 156 F CB 0.502 39.709 39.000 0.345 0.000 1.301 156 F HN 0.507 nan 8.300 nan 0.000 0.449 157 E N 0.309 120.833 120.200 0.540 0.000 2.212 157 E HA 0.631 4.981 4.350 0.000 0.000 0.270 157 E C -1.296 175.645 176.600 0.568 0.000 0.956 157 E CA -1.081 55.573 56.400 0.423 0.000 0.825 157 E CB 1.941 31.738 29.700 0.163 0.000 1.167 157 E HN 0.692 nan 8.360 nan 0.000 0.400 158 S N 1.862 117.842 115.700 0.467 0.000 2.756 158 S HA 0.521 4.991 4.470 0.000 0.000 0.303 158 S C -1.715 173.076 174.600 0.319 0.000 1.135 158 S CA -0.544 57.987 58.200 0.553 0.000 1.066 158 S CB -0.015 63.671 63.200 0.811 0.000 1.008 158 S HN 0.408 nan 8.310 nan 0.000 0.482 159 Y N 2.679 123.207 120.300 0.380 0.000 2.487 159 Y HA 0.471 5.021 4.550 0.000 0.000 0.337 159 Y C 0.591 176.654 175.900 0.272 0.000 1.076 159 Y CA -1.028 57.257 58.100 0.309 0.000 1.115 159 Y CB 1.553 40.128 38.460 0.192 0.000 1.235 159 Y HN 0.604 nan 8.280 nan 0.000 0.468 160 M N 3.514 123.358 119.600 0.406 0.000 2.252 160 M HA 0.155 4.635 4.480 0.000 0.000 0.348 160 M C -0.643 175.808 176.300 0.252 0.000 1.334 160 M CA 0.327 55.788 55.300 0.268 0.000 1.071 160 M CB 0.134 32.858 32.600 0.207 0.000 1.763 160 M HN 0.555 nan 8.290 nan 0.000 0.452 161 I N 5.472 126.172 120.570 0.216 0.000 2.664 161 I HA 0.020 4.191 4.170 0.000 0.000 0.284 161 I C 1.217 177.495 176.117 0.269 0.000 1.154 161 I CA 1.024 62.455 61.300 0.220 0.000 1.402 161 I CB -0.158 37.972 38.000 0.216 0.000 1.395 161 I HN 1.098 nan 8.210 nan 0.000 0.545 162 G N 3.835 112.757 108.800 0.204 0.000 2.201 162 G HA2 -0.244 3.716 3.960 0.000 0.000 0.212 162 G HA3 -0.244 3.716 3.960 0.000 0.000 0.212 162 G C 0.312 175.287 174.900 0.125 0.000 0.994 162 G CA 0.052 45.273 45.100 0.200 0.000 0.644 162 G HN 0.704 nan 8.290 nan 0.000 0.508 163 S N 0.653 116.430 115.700 0.128 0.000 2.596 163 S HA 0.520 4.990 4.470 0.000 0.000 0.260 163 S C -0.772 173.854 174.600 0.042 0.000 1.336 163 S CA -0.237 58.020 58.200 0.094 0.000 0.993 163 S CB 1.598 64.929 63.200 0.218 0.000 0.923 163 S HN 0.005 nan 8.310 nan 0.000 0.567 164 P HA -0.126 nan 4.420 nan 0.000 0.217 164 P C 1.600 178.861 177.300 -0.065 0.000 1.148 164 P CA 1.973 65.071 63.100 -0.004 0.000 0.828 164 P CB -0.300 31.417 31.700 0.028 0.000 0.783 165 A N -0.480 122.252 122.820 -0.146 0.000 1.948 165 A HA -0.219 4.101 4.320 0.000 0.000 0.220 165 A C 2.111 179.564 177.584 -0.219 0.000 1.177 165 A CA 2.600 54.414 52.037 -0.373 0.000 0.636 165 A CB -1.890 16.489 19.000 -1.035 0.000 0.815 165 A HN 0.372 nan 8.150 nan 0.000 0.449 166 T N -5.133 109.365 114.554 -0.093 0.000 3.122 166 T HA 0.445 4.795 4.350 0.000 0.000 0.250 166 T C 1.186 175.876 174.700 -0.016 0.000 1.067 166 T CA 0.986 63.071 62.100 -0.025 0.000 0.966 166 T CB 0.251 69.148 68.868 0.048 0.000 1.002 166 T HN 1.750 nan 8.240 nan 0.000 0.542 167 G N -0.253 108.528 108.800 -0.031 0.000 2.179 167 G HA2 -0.008 3.952 3.960 0.000 0.000 0.220 167 G HA3 -0.008 3.952 3.960 0.000 0.000 0.220 167 G C 0.426 175.314 174.900 -0.020 0.000 0.990 167 G CA -0.246 44.839 45.100 -0.025 0.000 0.646 167 G HN 1.007 nan 8.290 nan 0.000 0.517 168 G N -0.185 108.607 108.800 -0.013 0.000 2.671 168 G HA2 0.600 4.560 3.960 0.000 0.000 0.275 168 G HA3 0.600 4.560 3.960 0.000 0.000 0.275 168 G C -0.053 174.829 174.900 -0.031 0.000 1.368 168 G CA 0.488 45.576 45.100 -0.021 0.000 1.044 168 G HN 0.648 nan 8.290 nan 0.000 0.543 169 D N -1.948 118.421 120.400 -0.052 0.000 2.908 169 D HA 0.139 4.779 4.640 0.000 0.000 0.361 169 D C 0.272 176.476 176.300 -0.160 0.000 1.416 169 D CA -0.796 53.155 54.000 -0.081 0.000 0.796 169 D CB -0.424 40.339 40.800 -0.060 0.000 1.185 169 D HN 0.253 nan 8.370 nan 0.000 0.451 170 N N 0.782 119.374 118.700 -0.180 0.000 2.829 170 N HA -0.171 4.570 4.740 0.000 0.000 0.250 170 N C -0.492 174.942 175.510 -0.127 0.000 1.090 170 N CA 0.975 53.777 53.050 -0.414 0.000 0.781 170 N CB -1.055 36.714 38.487 -1.196 0.000 1.124 170 N HN 0.727 nan 8.380 nan 0.000 0.559 171 R N -1.369 119.156 120.500 0.042 0.000 2.867 171 R HA 0.684 5.025 4.340 0.000 0.000 0.268 171 R C 0.007 176.117 176.300 -0.316 0.000 1.014 171 R CA -1.015 55.114 56.100 0.048 0.000 0.946 171 R CB 0.906 31.191 30.300 -0.025 0.000 1.208 171 R HN -0.059 nan 8.270 nan 0.000 0.477 172 M N 2.104 121.378 119.600 -0.544 0.000 2.238 172 M HA 0.247 4.727 4.480 0.000 0.000 0.347 172 M C -0.852 175.246 176.300 -0.337 0.000 1.173 172 M CA 0.678 55.548 55.300 -0.717 0.000 1.147 172 M CB 0.809 33.082 32.600 -0.545 0.000 1.547 172 M HN 0.880 nan 8.290 nan 0.000 0.455 173 S N 3.742 119.267 115.700 -0.292 0.000 2.615 173 S HA 0.662 5.133 4.470 0.000 0.000 0.269 173 S C -2.643 171.875 174.600 -0.136 0.000 1.161 173 S CA -0.991 57.110 58.200 -0.166 0.000 0.817 173 S CB 0.971 64.093 63.200 -0.130 0.000 1.131 173 S HN 0.512 nan 8.310 nan 0.000 0.467 174 P HA -0.129 nan 4.420 nan 0.000 0.215 174 P C 1.470 178.734 177.300 -0.059 0.000 1.157 174 P CA 1.798 64.859 63.100 -0.066 0.000 0.874 174 P CB 0.042 31.713 31.700 -0.047 0.000 0.790 175 E N -0.250 119.916 120.200 -0.057 0.000 2.058 175 E HA -0.161 4.189 4.350 0.000 0.000 0.194 175 E C 1.826 178.400 176.600 -0.044 0.000 0.997 175 E CA 1.407 57.782 56.400 -0.042 0.000 0.801 175 E CB -1.208 28.470 29.700 -0.038 0.000 0.746 175 E HN -0.068 nan 8.360 nan 0.000 0.450 176 V N 0.884 120.748 119.914 -0.082 0.000 2.343 176 V HA -0.250 3.870 4.120 0.000 0.000 0.247 176 V C 2.492 178.547 176.094 -0.066 0.000 1.051 176 V CA 2.252 64.497 62.300 -0.092 0.000 1.036 176 V CB -0.678 31.006 31.823 -0.233 0.000 0.654 176 V HN 0.420 nan 8.190 nan 0.000 0.451 177 E N -0.108 120.036 120.200 -0.093 0.000 2.085 177 E HA -0.339 4.011 4.350 0.000 0.000 0.194 177 E C 2.245 178.846 176.600 0.001 0.000 0.994 177 E CA 1.710 58.084 56.400 -0.044 0.000 0.801 177 E CB -0.097 29.570 29.700 -0.054 0.000 0.743 177 E HN 0.587 nan 8.360 nan 0.000 0.453 178 Q N 0.705 120.501 119.800 -0.007 0.000 2.061 178 Q HA -0.234 4.106 4.340 0.000 0.000 0.204 178 Q C 2.030 178.048 176.000 0.030 0.000 0.984 178 Q CA 2.241 58.049 55.803 0.008 0.000 0.846 178 Q CB -0.102 28.635 28.738 -0.002 0.000 0.902 178 Q HN 0.390 nan 8.270 nan 0.000 0.421 179 Q N -0.584 119.239 119.800 0.039 0.000 2.119 179 Q HA -0.112 4.229 4.340 0.000 0.000 0.201 179 Q C 2.196 178.268 176.000 0.120 0.000 0.972 179 Q CA 1.341 57.186 55.803 0.071 0.000 0.847 179 Q CB -0.101 28.682 28.738 0.075 0.000 0.903 179 Q HN 0.388 nan 8.270 nan 0.000 0.433 180 L N 0.315 121.619 121.223 0.134 0.000 2.017 180 L HA -0.224 4.117 4.340 0.000 0.000 0.208 180 L C 2.256 179.237 176.870 0.185 0.000 1.073 180 L CA 0.742 55.714 54.840 0.220 0.000 0.745 180 L CB -0.466 41.707 42.059 0.191 0.000 0.894 180 L HN 0.277 nan 8.230 nan 0.000 0.432 181 I N 0.065 120.694 120.570 0.100 0.000 2.127 181 I HA -0.305 3.866 4.170 0.000 0.000 0.241 181 I C 2.445 178.576 176.117 0.023 0.000 1.075 181 I CA 1.729 63.061 61.300 0.053 0.000 1.334 181 I CB -1.251 36.767 38.000 0.030 0.000 1.040 181 I HN 0.356 nan 8.210 nan 0.000 0.405 182 E N 0.742 120.960 120.200 0.031 0.000 2.171 182 E HA -0.184 4.166 4.350 0.000 0.000 0.197 182 E C 2.048 178.646 176.600 -0.003 0.000 0.997 182 E CA 1.450 57.859 56.400 0.015 0.000 0.810 182 E CB -0.151 29.565 29.700 0.027 0.000 0.738 182 E HN 0.536 nan 8.360 nan 0.000 0.467 183 A N -0.342 122.488 122.820 0.015 0.000 2.251 183 A HA 0.300 4.620 4.320 0.000 0.000 0.209 183 A C 1.594 178.980 177.584 -0.331 0.000 1.187 183 A CA 0.761 52.778 52.037 -0.033 0.000 0.823 183 A CB 0.021 19.126 19.000 0.175 0.000 0.846 183 A HN 0.325 nan 8.150 nan 0.000 0.486 184 G N -2.602 106.017 108.800 -0.303 0.000 2.148 184 G HA2 -0.225 3.736 3.960 0.000 0.000 0.203 184 G HA3 -0.225 3.736 3.960 0.000 0.000 0.203 184 G C -0.046 174.565 174.900 -0.482 0.000 0.993 184 G CA 0.319 45.175 45.100 -0.407 0.000 0.661 184 G HN 0.426 nan 8.290 nan 0.000 0.518 185 Y N 0.550 120.893 120.300 0.072 0.000 3.012 185 Y HA 0.837 5.388 4.550 0.001 0.000 0.324 185 Y C 0.963 176.900 175.900 0.061 0.000 1.342 185 Y CA -0.450 57.702 58.100 0.087 0.000 1.076 185 Y CB 0.772 39.307 38.460 0.126 0.000 1.372 185 Y HN 0.613 nan 8.280 nan 0.000 0.688 186 S N -0.883 114.972 115.700 0.258 0.000 2.720 186 S HA 0.380 4.851 4.470 0.000 0.000 0.287 186 S C 0.250 174.923 174.600 0.121 0.000 1.168 186 S CA -0.892 57.391 58.200 0.139 0.000 0.832 186 S CB 1.618 64.877 63.200 0.099 0.000 1.166 186 S HN 0.689 nan 8.310 nan 0.000 0.493 187 R N 0.025 120.569 120.500 0.073 0.000 2.293 187 R HA 0.015 4.355 4.340 0.000 0.000 0.219 187 R C 0.350 176.698 176.300 0.081 0.000 1.091 187 R CA 1.462 57.597 56.100 0.059 0.000 1.004 187 R CB -0.727 29.578 30.300 0.008 0.000 0.865 187 R HN 0.564 nan 8.270 nan 0.000 0.469 188 D N 1.243 121.683 120.400 0.065 0.000 2.269 188 D HA -0.086 4.554 4.640 0.000 0.000 0.208 188 D C 0.695 176.996 176.300 0.002 0.000 0.963 188 D CA 0.980 55.007 54.000 0.044 0.000 0.864 188 D CB 0.177 41.001 40.800 0.040 0.000 0.936 188 D HN 0.383 nan 8.370 nan 0.000 0.505 189 E N -0.280 119.912 120.200 -0.013 0.000 2.479 189 E HA 0.052 4.402 4.350 0.000 0.000 0.193 189 E C 0.171 176.640 176.600 -0.217 0.000 1.049 189 E CA -0.413 55.861 56.400 -0.211 0.000 0.870 189 E CB -0.176 29.391 29.700 -0.223 0.000 0.944 189 E HN 0.106 nan 8.360 nan 0.000 0.492 190 F N 1.014 120.864 119.950 -0.166 0.000 2.607 190 F HA -0.028 4.499 4.527 0.000 0.000 0.374 190 F C 0.963 176.678 175.800 -0.142 0.000 1.104 190 F CA 0.387 58.312 58.000 -0.124 0.000 1.296 190 F CB 0.223 39.188 39.000 -0.058 0.000 1.085 190 F HN 0.072 nan 8.300 nan 0.000 0.584 191 L N 3.141 123.825 121.223 -0.898 0.000 4.110 191 L HA -0.351 3.990 4.340 0.000 0.000 0.404 191 L C 1.002 177.616 176.870 -0.426 0.000 0.763 191 L CA 0.862 55.285 54.840 -0.696 0.000 2.413 191 L CB -1.651 40.056 42.059 -0.587 0.000 1.244 191 L HN 0.695 nan 8.230 nan 0.000 0.614 192 L N -0.870 120.041 121.223 -0.520 0.000 2.526 192 L HA 0.443 4.783 4.340 0.000 0.000 0.210 192 L C 1.424 177.910 176.870 -0.640 0.000 1.048 192 L CA 0.700 55.118 54.840 -0.702 0.000 0.852 192 L CB 0.143 41.431 42.059 -1.285 0.000 1.128 192 L HN 0.248 nan 8.230 nan 0.000 0.482 193 A N 0.932 123.363 122.820 -0.649 0.000 2.401 193 A HA 0.455 4.776 4.320 0.000 0.000 0.259 193 A C 0.271 177.821 177.584 -0.056 0.000 1.103 193 A CA 0.020 51.803 52.037 -0.422 0.000 0.789 193 A CB -0.084 18.467 19.000 -0.748 0.000 1.035 193 A HN 0.332 nan 8.150 nan 0.000 0.491 194 T N -0.621 114.006 114.554 0.121 0.000 2.940 194 T HA 0.461 4.811 4.350 0.000 0.000 0.288 194 T C 0.692 175.580 174.700 0.313 0.000 1.033 194 T CA -0.013 62.240 62.100 0.255 0.000 1.033 194 T CB 1.437 70.505 68.868 0.333 0.000 1.079 194 T HN 0.634 nan 8.240 nan 0.000 0.496 195 D N 0.843 121.440 120.400 0.328 0.000 2.144 195 D HA -0.066 4.574 4.640 0.000 0.000 0.199 195 D C 0.958 177.431 176.300 0.290 0.000 0.984 195 D CA 1.468 55.647 54.000 0.299 0.000 0.834 195 D CB -0.817 40.146 40.800 0.272 0.000 0.955 195 D HN 0.789 nan 8.370 nan 0.000 0.465 196 T N -3.043 111.708 114.554 0.329 0.000 2.907 196 T HA 0.777 5.128 4.350 0.000 0.000 0.292 196 T C -0.565 174.319 174.700 0.306 0.000 1.043 196 T CA -0.692 61.569 62.100 0.269 0.000 1.003 196 T CB 2.308 71.330 68.868 0.257 0.000 1.084 196 T HN 0.299 nan 8.240 nan 0.000 0.483 197 A N 2.680 125.623 122.820 0.206 0.000 2.354 197 A HA 0.771 5.091 4.320 0.000 0.000 0.321 197 A C -0.143 177.528 177.584 0.146 0.000 1.125 197 A CA -1.141 50.999 52.037 0.171 0.000 0.799 197 A CB 1.443 20.512 19.000 0.115 0.000 1.293 197 A HN 1.071 nan 8.150 nan 0.000 0.452 198 M N 2.748 122.379 119.600 0.052 0.000 2.143 198 M HA 0.431 4.911 4.480 0.000 0.000 0.348 198 M C -1.431 174.868 176.300 -0.002 0.000 1.375 198 M CA -0.093 55.252 55.300 0.075 0.000 1.124 198 M CB -0.029 32.516 32.600 -0.091 0.000 1.669 198 M HN 0.398 nan 8.290 nan 0.000 0.469 199 V N 6.567 126.318 119.914 -0.271 0.000 2.472 199 V HA 0.706 4.826 4.120 0.000 0.000 0.290 199 V C -0.225 175.764 176.094 -0.175 0.000 1.037 199 V CA -0.624 61.377 62.300 -0.498 0.000 0.908 199 V CB 1.430 32.392 31.823 -1.435 0.000 0.985 199 V HN 0.753 nan 8.190 nan 0.000 0.454 200 V N 2.507 122.342 119.914 -0.132 0.000 3.114 200 V HA 0.798 4.918 4.120 0.000 0.000 0.308 200 V C -2.954 172.929 176.094 -0.352 0.000 1.168 200 V CA -2.441 59.676 62.300 -0.305 0.000 1.015 200 V CB 2.581 34.348 31.823 -0.092 0.000 1.050 200 V HN 0.671 nan 8.190 nan 0.000 0.433 201 P HA 0.306 nan 4.420 nan 0.000 0.284 201 P C -0.148 177.074 177.300 -0.129 0.000 1.253 201 P CA -0.176 62.768 63.100 -0.261 0.000 0.800 201 P CB 1.846 33.383 31.700 -0.273 0.000 0.961 202 V N 3.937 123.830 119.914 -0.035 0.000 2.872 202 V HA 0.002 4.122 4.120 0.000 0.000 0.307 202 V C 0.962 177.041 176.094 -0.025 0.000 1.072 202 V CA 0.539 62.835 62.300 -0.007 0.000 1.148 202 V CB -0.893 30.951 31.823 0.036 0.000 0.954 202 V HN 0.744 nan 8.190 nan 0.000 0.490 203 N N 2.637 121.321 118.700 -0.027 0.000 2.747 203 N HA -0.133 4.607 4.740 0.000 0.000 0.249 203 N C -0.585 174.899 175.510 -0.043 0.000 1.107 203 N CA 0.981 54.017 53.050 -0.024 0.000 0.707 203 N CB -0.589 37.895 38.487 -0.005 0.000 1.054 203 N HN 0.629 nan 8.380 nan 0.000 0.555 204 K N 0.147 120.498 120.400 -0.083 0.000 2.375 204 K HA 0.400 4.721 4.320 0.000 0.000 0.249 204 K C -0.033 176.476 176.600 -0.152 0.000 0.942 204 K CA -0.417 55.806 56.287 -0.106 0.000 0.806 204 K CB 1.319 33.741 32.500 -0.129 0.000 1.227 204 K HN -0.148 nan 8.250 nan 0.000 0.430 205 T N 1.624 116.098 114.554 -0.133 0.000 2.738 205 T HA 0.192 4.542 4.350 0.000 0.000 0.293 205 T C 0.090 174.641 174.700 -0.249 0.000 0.913 205 T CA -0.324 61.693 62.100 -0.139 0.000 1.103 205 T CB 0.071 68.864 68.868 -0.125 0.000 0.880 205 T HN 0.107 nan 8.240 nan 0.000 0.526 206 V N 5.266 124.897 119.914 -0.473 0.000 2.370 206 V HA 0.333 4.453 4.120 0.000 0.000 0.279 206 V C 0.218 176.049 176.094 -0.440 0.000 1.029 206 V CA -0.744 61.191 62.300 -0.609 0.000 0.870 206 V CB 1.515 32.643 31.823 -1.157 0.000 0.984 206 V HN 0.604 nan 8.190 nan 0.000 0.451 207 V N 6.014 125.780 119.914 -0.247 0.000 2.398 207 V HA 0.429 4.550 4.120 0.000 0.000 0.286 207 V C -0.095 175.902 176.094 -0.163 0.000 1.026 207 V CA -0.485 61.736 62.300 -0.131 0.000 0.868 207 V CB 1.872 33.646 31.823 -0.082 0.000 0.982 207 V HN 0.620 nan 8.190 nan 0.000 0.443 208 V N 5.593 125.425 119.914 -0.137 0.000 2.384 208 V HA 0.400 4.520 4.120 0.000 0.000 0.287 208 V C -0.171 175.810 176.094 -0.187 0.000 1.020 208 V CA -0.654 61.512 62.300 -0.223 0.000 0.850 208 V CB 1.606 33.221 31.823 -0.346 0.000 0.987 208 V HN 0.923 nan 8.190 nan 0.000 0.436 209 Q N 3.501 123.183 119.800 -0.197 0.000 2.303 209 Q HA 0.625 4.965 4.340 0.000 0.000 0.257 209 Q C -1.028 174.861 176.000 -0.185 0.000 0.941 209 Q CA -0.467 55.248 55.803 -0.147 0.000 0.931 209 Q CB 2.262 30.934 28.738 -0.110 0.000 1.215 209 Q HN 0.601 nan 8.270 nan 0.000 0.437 210 V N 2.103 121.934 119.914 -0.139 0.000 2.495 210 V HA 0.639 4.759 4.120 0.000 0.000 0.298 210 V C -0.063 175.999 176.094 -0.052 0.000 1.031 210 V CA -0.500 61.727 62.300 -0.122 0.000 0.871 210 V CB 1.792 33.573 31.823 -0.070 0.000 0.988 210 V HN 0.792 nan 8.190 nan 0.000 0.432 211 T N 2.540 117.065 114.554 -0.049 0.000 2.816 211 T HA 0.751 5.101 4.350 0.000 0.000 0.299 211 T C -0.313 174.346 174.700 -0.069 0.000 1.230 211 T CA 0.021 62.090 62.100 -0.051 0.000 1.007 211 T CB 1.978 70.798 68.868 -0.081 0.000 1.289 211 T HN 1.017 nan 8.240 nan 0.000 0.508 212 G N 0.048 108.795 108.800 -0.088 0.000 2.420 212 G HA2 0.614 4.574 3.960 0.000 0.000 0.331 212 G HA3 0.614 4.574 3.960 0.000 0.000 0.331 212 G C 0.588 175.345 174.900 -0.238 0.000 1.168 212 G CA -0.037 44.982 45.100 -0.136 0.000 0.936 212 G HN 0.893 nan 8.290 nan 0.000 0.479 213 A N 0.746 123.325 122.820 -0.401 0.000 2.095 213 A HA 0.283 4.603 4.320 0.000 0.000 0.212 213 A C 1.467 178.918 177.584 -0.221 0.000 1.162 213 A CA 1.778 53.574 52.037 -0.401 0.000 0.753 213 A CB 0.153 18.677 19.000 -0.793 0.000 0.840 213 A HN 0.614 nan 8.150 nan 0.000 0.468 214 D N -1.815 118.468 120.400 -0.195 0.000 2.846 214 D HA 0.226 4.866 4.640 0.000 0.000 0.200 214 D C 0.539 176.747 176.300 -0.153 0.000 1.421 214 D CA 0.914 54.827 54.000 -0.147 0.000 1.400 214 D CB -0.331 40.378 40.800 -0.151 0.000 1.461 214 D HN 0.508 nan 8.370 nan 0.000 0.352 215 V N -1.141 118.645 119.914 -0.214 0.000 3.181 215 V HA 0.595 4.715 4.120 0.000 0.000 0.314 215 V C -0.026 175.863 176.094 -0.340 0.000 1.173 215 V CA -1.403 60.736 62.300 -0.268 0.000 1.052 215 V CB 1.686 33.327 31.823 -0.305 0.000 1.123 215 V HN 0.134 nan 8.190 nan 0.000 0.454 216 I N 2.522 122.913 120.570 -0.297 0.000 2.556 216 I HA 0.338 4.508 4.170 0.000 0.000 0.284 216 I C 0.395 176.271 176.117 -0.403 0.000 1.114 216 I CA 0.105 61.266 61.300 -0.232 0.000 1.418 216 I CB -0.086 37.842 38.000 -0.120 0.000 1.394 216 I HN 0.680 nan 8.210 nan 0.000 0.552 217 H N 3.518 122.570 119.070 -0.030 0.000 2.896 217 H HA 0.550 5.106 4.556 0.001 0.000 0.318 217 H C -0.828 174.639 175.328 0.232 0.000 1.409 217 H CA -0.836 55.241 56.048 0.047 0.000 1.328 217 H CB 2.191 31.848 29.762 -0.176 0.000 1.940 217 H HN 0.433 nan 8.280 nan 0.000 0.665 218 S N 0.021 116.062 115.700 0.567 0.000 2.614 218 S HA 0.217 4.687 4.470 0.000 0.000 0.275 218 S C -1.837 173.086 174.600 0.540 0.000 1.161 218 S CA -0.672 57.815 58.200 0.479 0.000 0.969 218 S CB 0.744 64.108 63.200 0.273 0.000 1.059 218 S HN 0.485 nan 8.310 nan 0.000 0.482 219 W N 3.906 125.289 121.300 0.139 0.000 2.433 219 W HA 0.653 5.313 4.660 0.000 0.000 0.315 219 W C -0.115 176.327 176.519 -0.129 0.000 1.087 219 W CA 0.055 57.245 57.345 -0.260 0.000 1.205 219 W CB 1.559 30.721 29.460 -0.497 0.000 1.288 219 W HN 0.589 nan 8.180 nan 0.000 0.504 220 T N 4.197 118.412 114.554 -0.565 0.000 2.889 220 T HA 0.583 4.933 4.350 0.000 0.000 0.315 220 T C -2.069 172.197 174.700 -0.724 0.000 1.291 220 T CA -0.611 61.238 62.100 -0.419 0.000 1.028 220 T CB 1.050 69.814 68.868 -0.173 0.000 1.235 220 T HN 0.136 nan 8.240 nan 0.000 0.491 221 V N 6.458 126.042 119.914 -0.550 0.000 2.445 221 V HA 0.331 4.451 4.120 0.000 0.000 0.283 221 V C -1.895 173.944 176.094 -0.424 0.000 1.014 221 V CA -1.545 60.390 62.300 -0.609 0.000 0.852 221 V CB 1.487 32.738 31.823 -0.953 0.000 1.021 221 V HN 0.673 nan 8.190 nan 0.000 0.435 222 P HA -0.224 nan 4.420 nan 0.000 0.216 222 P C 1.642 178.854 177.300 -0.146 0.000 1.154 222 P CA 2.076 65.094 63.100 -0.137 0.000 0.865 222 P CB 0.332 31.997 31.700 -0.059 0.000 0.789 223 A N -1.814 120.845 122.820 -0.269 0.000 2.070 223 A HA -0.156 4.165 4.320 0.000 0.000 0.220 223 A C 1.465 178.902 177.584 -0.246 0.000 1.159 223 A CA 1.365 53.255 52.037 -0.245 0.000 0.656 223 A CB -1.416 17.450 19.000 -0.224 0.000 0.800 223 A HN 0.117 nan 8.150 nan 0.000 0.453 224 F N -1.014 118.713 119.950 -0.371 0.000 2.749 224 F HA 0.348 4.875 4.527 0.000 0.000 0.300 224 F C 1.841 177.465 175.800 -0.293 0.000 1.103 224 F CA -0.396 57.354 58.000 -0.417 0.000 1.342 224 F CB -0.868 37.753 39.000 -0.631 0.000 1.098 224 F HN 0.311 nan 8.300 nan 0.000 0.586 225 G N 1.475 110.234 108.800 -0.069 0.000 2.246 225 G HA2 -0.128 3.832 3.960 0.000 0.000 0.273 225 G HA3 -0.128 3.832 3.960 0.000 0.000 0.273 225 G C -0.056 174.810 174.900 -0.057 0.000 1.055 225 G CA 0.327 45.385 45.100 -0.070 0.000 0.851 225 G HN 0.582 nan 8.290 nan 0.000 0.500 226 V N -3.382 116.513 119.914 -0.033 0.000 2.769 226 V HA 1.017 5.138 4.120 0.000 0.000 0.312 226 V C -0.352 175.764 176.094 0.036 0.000 1.061 226 V CA -0.962 61.352 62.300 0.024 0.000 0.931 226 V CB 2.212 34.112 31.823 0.128 0.000 1.010 226 V HN 0.863 nan 8.190 nan 0.000 0.433 227 K N 2.448 122.898 120.400 0.084 0.000 2.575 227 K HA 0.626 4.947 4.320 0.000 0.000 0.255 227 K C -1.627 175.051 176.600 0.130 0.000 0.953 227 K CA -0.405 55.941 56.287 0.098 0.000 0.840 227 K CB 2.121 34.655 32.500 0.056 0.000 1.303 227 K HN 0.937 nan 8.250 nan 0.000 0.438 228 Q N 2.748 122.656 119.800 0.180 0.000 2.268 228 Q HA 0.334 4.674 4.340 0.000 0.000 0.266 228 Q C -1.647 174.461 176.000 0.179 0.000 1.006 228 Q CA -0.521 55.373 55.803 0.152 0.000 0.824 228 Q CB 1.697 30.516 28.738 0.136 0.000 1.306 228 Q HN 0.655 nan 8.270 nan 0.000 0.424 229 D N 1.895 122.378 120.400 0.138 0.000 2.399 229 D HA 0.369 5.010 4.640 0.000 0.000 0.241 229 D C -0.592 175.797 176.300 0.148 0.000 1.133 229 D CA 0.332 54.422 54.000 0.149 0.000 0.890 229 D CB 1.005 41.858 40.800 0.090 0.000 1.201 229 D HN 0.557 nan 8.370 nan 0.000 0.432 230 A N 2.277 125.213 122.820 0.194 0.000 2.540 230 A HA 0.432 4.752 4.320 0.000 0.000 0.340 230 A C -0.388 177.235 177.584 0.066 0.000 1.424 230 A CA -0.669 51.465 52.037 0.162 0.000 0.940 230 A CB 0.140 19.325 19.000 0.309 0.000 1.149 230 A HN 0.303 nan 8.150 nan 0.000 0.505 231 V N 4.184 124.110 119.914 0.021 0.000 2.407 231 V HA 0.266 4.387 4.120 0.000 0.000 0.278 231 V C -2.247 173.822 176.094 -0.042 0.000 1.037 231 V CA -1.838 60.452 62.300 -0.017 0.000 0.900 231 V CB 1.303 33.119 31.823 -0.012 0.000 0.983 231 V HN 0.643 nan 8.190 nan 0.000 0.459 232 P HA 0.160 nan 4.420 nan 0.000 0.262 232 P C 0.998 178.265 177.300 -0.056 0.000 1.182 232 P CA 1.436 64.491 63.100 -0.076 0.000 0.761 232 P CB 0.499 32.148 31.700 -0.084 0.000 0.795 233 G N 2.248 111.015 108.800 -0.054 0.000 2.176 233 G HA2 -0.261 3.700 3.960 0.000 0.000 0.253 233 G HA3 -0.261 3.700 3.960 0.000 0.000 0.253 233 G C 0.154 175.034 174.900 -0.034 0.000 0.979 233 G CA -0.260 44.816 45.100 -0.040 0.000 0.641 233 G HN 0.580 nan 8.290 nan 0.000 0.530 234 R N -1.004 119.475 120.500 -0.035 0.000 2.686 234 R HA 0.717 5.058 4.340 0.000 0.000 0.286 234 R C -1.251 175.031 176.300 -0.030 0.000 0.969 234 R CA -0.925 55.159 56.100 -0.027 0.000 0.898 234 R CB 1.889 32.177 30.300 -0.019 0.000 1.183 234 R HN 0.132 nan 8.270 nan 0.000 0.456 235 L N 2.305 123.510 121.223 -0.029 0.000 2.316 235 L HA 0.677 5.017 4.340 0.000 0.000 0.280 235 L C -0.999 175.855 176.870 -0.027 0.000 1.006 235 L CA -0.116 54.703 54.840 -0.035 0.000 0.836 235 L CB 1.431 43.466 42.059 -0.039 0.000 1.221 235 L HN 0.820 nan 8.230 nan 0.000 0.418 236 A N 4.557 127.363 122.820 -0.023 0.000 2.354 236 A HA 0.863 5.184 4.320 0.000 0.000 0.321 236 A C -0.886 176.688 177.584 -0.017 0.000 1.125 236 A CA -0.577 51.454 52.037 -0.011 0.000 0.799 236 A CB 1.224 20.228 19.000 0.007 0.000 1.293 236 A HN 0.687 nan 8.150 nan 0.000 0.452 237 Q N -0.518 119.282 119.800 -0.001 0.000 2.387 237 Q HA 0.662 5.003 4.340 0.000 0.000 0.273 237 Q C -1.340 174.690 176.000 0.049 0.000 1.089 237 Q CA -0.778 55.027 55.803 0.004 0.000 0.824 237 Q CB 2.485 31.225 28.738 0.003 0.000 1.367 237 Q HN 0.717 nan 8.270 nan 0.000 0.443 238 L N -1.936 119.327 121.223 0.067 0.000 2.359 238 L HA 0.785 5.125 4.340 0.000 0.000 0.256 238 L C -1.493 175.493 176.870 0.193 0.000 1.026 238 L CA -0.807 54.112 54.840 0.131 0.000 0.828 238 L CB 1.522 43.661 42.059 0.133 0.000 1.406 238 L HN 0.745 nan 8.230 nan 0.000 0.413 239 W N 1.494 122.812 121.300 0.030 0.000 2.950 239 W HA 0.818 5.478 4.660 0.000 0.000 0.340 239 W C -2.304 174.255 176.519 0.067 0.000 1.139 239 W CA -1.270 56.047 57.345 -0.046 0.000 1.188 239 W CB 1.216 30.617 29.460 -0.098 0.000 1.426 239 W HN 0.756 nan 8.180 nan 0.000 0.531 240 F N 0.603 120.468 119.950 -0.141 0.000 2.645 240 F HA 0.776 5.304 4.527 0.000 0.000 0.310 240 F C -1.338 174.358 175.800 -0.174 0.000 1.102 240 F CA -1.804 55.905 58.000 -0.485 0.000 0.952 240 F CB 1.862 40.512 39.000 -0.583 0.000 1.326 240 F HN 0.510 nan 8.300 nan 0.000 0.456 241 R N 2.262 122.731 120.500 -0.052 0.000 2.473 241 R HA 0.784 5.125 4.340 0.000 0.000 0.303 241 R C -1.395 174.858 176.300 -0.079 0.000 1.002 241 R CA -0.677 55.404 56.100 -0.031 0.000 0.884 241 R CB 1.439 31.823 30.300 0.140 0.000 1.173 241 R HN 1.132 nan 8.270 nan 0.000 0.464 242 A N 3.357 126.104 122.820 -0.122 0.000 2.401 242 A HA 0.207 4.528 4.320 0.000 0.000 0.259 242 A C 0.152 177.696 177.584 -0.067 0.000 1.103 242 A CA -0.334 51.580 52.037 -0.204 0.000 0.789 242 A CB 0.551 19.391 19.000 -0.267 0.000 1.035 242 A HN 0.990 nan 8.150 nan 0.000 0.491 243 E N 0.505 120.685 120.200 -0.033 0.000 2.498 243 E HA 0.076 4.426 4.350 0.000 0.000 0.203 243 E C 0.085 176.718 176.600 0.054 0.000 1.013 243 E CA 0.166 56.574 56.400 0.012 0.000 0.927 243 E CB 0.320 30.027 29.700 0.010 0.000 1.012 243 E HN 0.771 nan 8.360 nan 0.000 0.482 244 R N 0.096 120.657 120.500 0.102 0.000 2.710 244 R HA 0.428 4.768 4.340 0.000 0.000 0.270 244 R C -0.967 175.478 176.300 0.242 0.000 1.021 244 R CA -0.853 55.337 56.100 0.150 0.000 0.889 244 R CB 1.159 31.552 30.300 0.154 0.000 1.243 244 R HN -0.180 nan 8.270 nan 0.000 0.464 245 E N 0.089 120.395 120.200 0.177 0.000 2.374 245 E HA 0.540 4.890 4.350 0.000 0.000 0.260 245 E C 0.129 176.809 176.600 0.133 0.000 1.101 245 E CA 0.260 56.761 56.400 0.170 0.000 0.907 245 E CB 1.290 31.040 29.700 0.083 0.000 1.014 245 E HN 0.799 nan 8.360 nan 0.000 0.427 246 G N 0.657 109.474 108.800 0.028 0.000 2.362 246 G HA2 0.125 4.085 3.960 0.000 0.000 0.288 246 G HA3 0.125 4.085 3.960 0.000 0.000 0.288 246 G C -1.483 173.066 174.900 -0.585 0.000 1.305 246 G CA -1.067 43.834 45.100 -0.331 0.000 0.910 246 G HN 0.382 nan 8.290 nan 0.000 0.518 247 I N 0.201 120.263 120.570 -0.847 0.000 2.377 247 I HA 0.652 4.822 4.170 0.000 0.000 0.293 247 I C -0.970 174.386 176.117 -1.269 0.000 0.987 247 I CA -0.612 60.217 61.300 -0.784 0.000 1.185 247 I CB 1.487 39.208 38.000 -0.465 0.000 1.341 247 I HN 0.307 nan 8.210 nan 0.000 0.455 248 F N 5.529 125.103 119.950 -0.626 0.000 2.557 248 F HA 0.521 5.048 4.527 0.000 0.000 0.316 248 F C -0.676 174.698 175.800 -0.710 0.000 1.141 248 F CA -0.582 57.020 58.000 -0.663 0.000 0.922 248 F CB 1.368 39.945 39.000 -0.705 0.000 1.194 248 F HN 0.099 nan 8.300 nan 0.000 0.443 249 F N 1.143 120.997 119.950 -0.159 0.000 2.480 249 F HA 0.821 5.348 4.527 0.000 0.000 0.329 249 F C 0.593 176.222 175.800 -0.284 0.000 1.091 249 F CA -1.187 56.688 58.000 -0.209 0.000 0.972 249 F CB 1.928 40.822 39.000 -0.176 0.000 1.150 249 F HN 0.549 nan 8.300 nan 0.000 0.467 250 G N 0.978 109.702 108.800 -0.126 0.000 2.714 250 G HA2 0.717 4.678 3.960 0.000 0.000 0.292 250 G HA3 0.717 4.678 3.960 0.000 0.000 0.292 250 G C -1.793 173.011 174.900 -0.160 0.000 1.308 250 G CA -0.740 44.211 45.100 -0.248 0.000 0.964 250 G HN 0.494 nan 8.290 nan 0.000 0.484 251 Q N -1.039 118.680 119.800 -0.134 0.000 2.389 251 Q HA 0.345 4.685 4.340 0.000 0.000 0.277 251 Q C -0.917 175.112 176.000 0.049 0.000 1.082 251 Q CA -0.765 55.013 55.803 -0.041 0.000 0.810 251 Q CB 2.847 31.529 28.738 -0.094 0.000 1.374 251 Q HN 0.673 nan 8.270 nan 0.000 0.422 252 C N 1.459 120.887 119.300 0.214 0.000 2.523 252 C HA 0.082 4.542 4.460 0.000 0.000 0.406 252 C C 0.741 175.905 174.990 0.290 0.000 1.449 252 C CA 0.457 59.718 59.018 0.406 0.000 1.588 252 C CB -0.794 27.237 27.740 0.485 0.000 2.514 252 C HN 0.788 nan 8.230 nan 0.000 0.606 253 S N 3.234 119.135 115.700 0.335 0.000 2.651 253 S HA 0.244 4.715 4.470 0.000 0.000 0.246 253 S C -0.466 174.290 174.600 0.260 0.000 1.039 253 S CA -0.115 58.241 58.200 0.261 0.000 1.013 253 S CB -0.124 63.161 63.200 0.141 0.000 0.861 253 S HN 0.868 nan 8.310 nan 0.000 0.485 254 E N 1.681 122.059 120.200 0.297 0.000 2.274 254 E HA 0.415 4.765 4.350 0.000 0.000 0.269 254 E C -0.973 175.480 176.600 -0.245 0.000 0.891 254 E CA -0.732 55.701 56.400 0.055 0.000 0.784 254 E CB 0.902 30.622 29.700 0.033 0.000 1.225 254 E HN 0.121 nan 8.360 nan 0.000 0.412 255 L N 5.307 126.185 121.223 -0.575 0.000 2.601 255 L HA 0.098 4.439 4.340 0.000 0.000 0.277 255 L C 0.297 176.901 176.870 -0.444 0.000 1.219 255 L CA 0.741 54.990 54.840 -0.984 0.000 0.915 255 L CB 0.044 41.804 42.059 -0.499 0.000 1.160 255 L HN 0.844 nan 8.230 nan 0.000 0.494 256 C N 2.718 121.846 119.300 -0.286 0.000 3.626 256 C HA 0.866 5.326 4.460 0.000 0.000 0.276 256 C C 0.697 175.855 174.990 0.280 0.000 1.694 256 C CA -0.126 58.843 59.018 -0.081 0.000 1.785 256 C CB -1.060 26.590 27.740 -0.150 0.000 3.152 256 C HN 1.448 nan 8.230 nan 0.000 0.571 257 G N 1.241 110.179 108.800 0.229 0.000 2.352 257 G HA2 -0.052 3.908 3.960 0.000 0.000 0.324 257 G HA3 -0.052 3.908 3.960 0.000 0.000 0.324 257 G C 0.210 175.160 174.900 0.083 0.000 1.249 257 G CA -0.123 45.164 45.100 0.313 0.000 1.053 257 G HN 0.584 nan 8.290 nan 0.000 0.492 258 I N 0.214 120.687 120.570 -0.162 0.000 2.335 258 I HA -0.034 4.137 4.170 0.000 0.000 0.251 258 I C 1.693 177.523 176.117 -0.478 0.000 1.129 258 I CA 2.214 63.304 61.300 -0.350 0.000 1.402 258 I CB 0.011 37.801 38.000 -0.349 0.000 1.069 258 I HN 0.320 nan 8.210 nan 0.000 0.424 259 S N -1.116 113.996 115.700 -0.981 0.000 2.741 259 S HA 0.066 4.536 4.470 0.000 0.000 0.247 259 S C 0.974 175.440 174.600 -0.223 0.000 1.050 259 S CA -0.408 57.461 58.200 -0.552 0.000 1.025 259 S CB -0.156 62.717 63.200 -0.547 0.000 0.897 259 S HN 0.516 nan 8.310 nan 0.000 0.508 260 H N 3.094 122.053 119.070 -0.184 0.000 2.362 260 H HA -0.165 4.391 4.556 0.001 0.000 0.294 260 H C 1.902 177.171 175.328 -0.100 0.000 1.113 260 H CA 2.130 58.188 56.048 0.016 0.000 1.253 260 H CB -0.283 29.477 29.762 -0.003 0.000 1.363 260 H HN 0.435 nan 8.280 nan 0.000 0.494 261 A N -0.894 121.630 122.820 -0.493 0.000 2.209 261 A HA -0.046 4.274 4.320 0.000 0.000 0.212 261 A C 0.350 177.556 177.584 -0.629 0.000 1.158 261 A CA 0.863 52.449 52.037 -0.752 0.000 0.742 261 A CB -0.375 17.988 19.000 -1.060 0.000 0.790 261 A HN 0.529 nan 8.150 nan 0.000 0.472 262 Y N -0.827 119.431 120.300 -0.069 0.000 2.666 262 Y HA 0.392 4.943 4.550 0.000 0.000 0.264 262 Y C 0.192 176.150 175.900 0.096 0.000 1.054 262 Y CA -0.870 57.213 58.100 -0.028 0.000 1.121 262 Y CB -0.214 38.226 38.460 -0.033 0.000 1.190 262 Y HN 0.377 nan 8.280 nan 0.000 0.587 263 M N -0.139 119.603 119.600 0.237 0.000 2.400 263 M HA 0.553 5.034 4.480 0.000 0.000 0.241 263 M C -3.425 173.124 176.300 0.415 0.000 1.158 263 M CA -1.520 53.963 55.300 0.306 0.000 0.613 263 M CB 1.625 34.362 32.600 0.228 0.000 1.615 263 M HN -0.237 nan 8.290 nan 0.000 0.371 264 P HA 0.590 nan 4.420 nan 0.000 0.293 264 P C -0.780 176.684 177.300 0.273 0.000 1.304 264 P CA -0.276 62.958 63.100 0.224 0.000 0.767 264 P CB 1.405 33.130 31.700 0.041 0.000 1.247 265 I N -0.741 119.873 120.570 0.073 0.000 2.499 265 I HA 0.309 4.479 4.170 0.000 0.000 0.288 265 I C -0.317 175.850 176.117 0.084 0.000 1.048 265 I CA -0.103 61.185 61.300 -0.020 0.000 1.062 265 I CB 2.035 39.725 38.000 -0.516 0.000 1.238 265 I HN 0.083 nan 8.210 nan 0.000 0.426 266 T N 5.441 120.093 114.554 0.162 0.000 2.786 266 T HA 0.554 4.904 4.350 0.000 0.000 0.283 266 T C -0.457 174.283 174.700 0.066 0.000 0.992 266 T CA -0.509 61.671 62.100 0.132 0.000 0.954 266 T CB 1.576 70.589 68.868 0.241 0.000 0.934 266 T HN 0.149 nan 8.240 nan 0.000 0.440 267 V N 4.405 124.319 119.914 0.001 0.000 2.417 267 V HA 0.448 4.568 4.120 0.000 0.000 0.291 267 V C -0.060 176.106 176.094 0.120 0.000 1.024 267 V CA -0.912 61.456 62.300 0.114 0.000 0.861 267 V CB 1.685 33.634 31.823 0.211 0.000 0.985 267 V HN 0.715 nan 8.190 nan 0.000 0.436 268 K N 3.665 124.118 120.400 0.088 0.000 2.265 268 K HA 0.633 4.953 4.320 0.000 0.000 0.267 268 K C -1.074 175.599 176.600 0.122 0.000 0.994 268 K CA -0.558 55.762 56.287 0.056 0.000 0.860 268 K CB 2.105 34.579 32.500 -0.044 0.000 1.099 268 K HN 0.462 nan 8.250 nan 0.000 0.448 269 V N 4.474 124.536 119.914 0.246 0.000 2.407 269 V HA 0.331 4.451 4.120 0.000 0.000 0.278 269 V C 0.162 176.328 176.094 0.121 0.000 1.037 269 V CA -0.687 61.745 62.300 0.220 0.000 0.900 269 V CB 1.085 33.129 31.823 0.368 0.000 0.983 269 V HN 0.595 nan 8.190 nan 0.000 0.459 270 V N 1.829 121.780 119.914 0.063 0.000 3.158 270 V HA 0.831 4.951 4.120 0.000 0.000 0.311 270 V C 0.141 176.276 176.094 0.067 0.000 1.181 270 V CA -0.682 61.654 62.300 0.060 0.000 1.054 270 V CB 1.921 33.778 31.823 0.057 0.000 1.085 270 V HN 0.856 nan 8.190 nan 0.000 0.446 271 S N -0.458 115.288 115.700 0.077 0.000 2.584 271 S HA 0.208 4.678 4.470 0.000 0.000 0.270 271 S C 0.815 175.488 174.600 0.121 0.000 1.346 271 S CA 0.539 58.787 58.200 0.080 0.000 1.018 271 S CB 0.404 63.646 63.200 0.070 0.000 0.899 271 S HN 0.861 nan 8.310 nan 0.000 0.542 272 E N 1.063 121.331 120.200 0.112 0.000 2.130 272 E HA -0.219 4.131 4.350 0.000 0.000 0.196 272 E C 1.958 178.669 176.600 0.186 0.000 0.998 272 E CA 1.842 58.340 56.400 0.164 0.000 0.806 272 E CB -0.142 29.627 29.700 0.115 0.000 0.738 272 E HN 0.773 nan 8.360 nan 0.000 0.459 273 E N 0.238 120.514 120.200 0.127 0.000 2.072 273 E HA -0.114 4.236 4.350 0.000 0.000 0.190 273 E C 2.137 178.809 176.600 0.121 0.000 0.982 273 E CA 0.728 57.192 56.400 0.106 0.000 0.803 273 E CB -0.069 29.675 29.700 0.074 0.000 0.755 273 E HN 0.204 nan 8.360 nan 0.000 0.453 274 A N 0.972 123.872 122.820 0.132 0.000 1.933 274 A HA -0.211 4.109 4.320 0.000 0.000 0.218 274 A C 2.023 179.737 177.584 0.218 0.000 1.175 274 A CA 1.261 53.383 52.037 0.143 0.000 0.628 274 A CB -0.672 18.395 19.000 0.111 0.000 0.814 274 A HN 0.367 nan 8.150 nan 0.000 0.444 275 Y N 0.727 121.092 120.300 0.107 0.000 2.114 275 Y HA -0.077 4.473 4.550 0.000 0.000 0.284 275 Y C 2.650 178.688 175.900 0.231 0.000 1.143 275 Y CA 1.191 59.384 58.100 0.155 0.000 1.135 275 Y CB -0.813 37.711 38.460 0.107 0.000 0.980 275 Y HN 0.293 nan 8.280 nan 0.000 0.499 276 A N 0.807 123.639 122.820 0.020 0.000 1.908 276 A HA -0.169 4.152 4.320 0.000 0.000 0.218 276 A C 2.483 180.053 177.584 -0.023 0.000 1.181 276 A CA 2.296 54.285 52.037 -0.080 0.000 0.627 276 A CB -1.617 17.387 19.000 0.008 0.000 0.818 276 A HN 0.655 nan 8.150 nan 0.000 0.445 277 A N -1.538 121.318 122.820 0.059 0.000 1.917 277 A HA -0.219 4.101 4.320 0.000 0.000 0.219 277 A C 2.013 179.654 177.584 0.095 0.000 1.182 277 A CA 1.743 53.822 52.037 0.070 0.000 0.633 277 A CB -0.962 18.091 19.000 0.090 0.000 0.819 277 A HN 0.921 nan 8.150 nan 0.000 0.448 278 W N 0.575 121.845 121.300 -0.051 0.000 2.381 278 W HA -0.102 4.558 4.660 0.000 0.000 0.301 278 W C 1.736 178.241 176.519 -0.023 0.000 1.205 278 W CA 1.722 59.056 57.345 -0.018 0.000 1.285 278 W CB -0.287 29.178 29.460 0.009 0.000 1.133 278 W HN 0.254 nan 8.180 nan 0.000 0.521 279 L N 0.494 121.634 121.223 -0.140 0.000 2.012 279 L HA -0.241 4.099 4.340 0.000 0.000 0.210 279 L C 2.521 179.246 176.870 -0.242 0.000 1.073 279 L CA 2.035 56.656 54.840 -0.366 0.000 0.748 279 L CB -1.161 40.678 42.059 -0.367 0.000 0.891 279 L HN -0.011 nan 8.230 nan 0.000 0.431 280 E N 0.446 120.567 120.200 -0.132 0.000 2.110 280 E HA -0.248 4.103 4.350 0.000 0.000 0.193 280 E C 2.148 178.683 176.600 -0.109 0.000 0.988 280 E CA 1.390 57.758 56.400 -0.055 0.000 0.804 280 E CB -0.115 29.588 29.700 0.004 0.000 0.745 280 E HN 0.413 nan 8.360 nan 0.000 0.458 281 Q N -1.141 118.560 119.800 -0.165 0.000 2.234 281 Q HA -0.178 4.162 4.340 0.000 0.000 0.206 281 Q C 1.372 177.109 176.000 -0.438 0.000 0.980 281 Q CA 1.554 57.194 55.803 -0.272 0.000 0.869 281 Q CB -0.180 28.394 28.738 -0.273 0.000 0.912 281 Q HN 0.523 nan 8.270 nan 0.000 0.436 282 H N -1.853 116.949 119.070 -0.448 0.000 2.553 282 H HA 0.097 4.653 4.556 0.000 0.000 0.265 282 H C -0.079 174.953 175.328 -0.493 0.000 0.964 282 H CA 0.029 55.781 56.048 -0.494 0.000 1.156 282 H CB 0.198 29.601 29.762 -0.599 0.000 1.411 282 H HN 0.226 nan 8.280 nan 0.000 0.558 283 H N 1.625 120.472 119.070 -0.371 0.000 2.899 283 H HA 0.004 4.560 4.556 0.000 0.000 0.303 283 H C -0.287 174.784 175.328 -0.427 0.000 1.042 283 H CA -0.614 55.249 56.048 -0.307 0.000 1.479 283 H CB 0.293 29.997 29.762 -0.096 0.000 1.493 283 H HN 0.363 nan 8.280 nan 0.000 0.534 284 H N 5.609 124.637 119.070 -0.070 0.000 2.723 284 H HA 0.110 4.667 4.556 0.000 0.000 0.294 284 H C 0.127 175.315 175.328 -0.233 0.000 1.079 284 H CA -0.175 55.769 56.048 -0.173 0.000 1.411 284 H CB 0.357 30.095 29.762 -0.040 0.000 1.439 284 H HN 0.747 nan 8.280 nan 0.000 0.474 285 H N 0.000 118.958 119.070 -0.187 0.000 2.539 285 H HA 0.000 4.556 4.556 0.000 0.000 0.296 285 H CA 0.000 55.922 56.048 -0.209 0.000 1.023 285 H CB 0.000 29.652 29.762 -0.183 0.000 1.292 285 H HN 0.000 nan 8.280 nan 0.000 0.496