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 2a87_1_B DATA FIRST_RESID 15 DATA SEQUENCE RDVIVIGSGP AGYTAALYAA RAQLAPLVFE GTSFGGALMT TTDVENYPGF DATA SEQUENCE RNGITGPELM DEMREQALRF GADLRMEDVE SVSLHGPLKS VVTADGQTHR DATA SEQUENCE ARAVILAMGA AARYLQVPGE QELLGRGVSS CATCDGFFFR DQDIAVIGGG DATA SEQUENCE DSAMEEATFL TRFARSVTLV HRRDEFRASK IMLDRARNND KIRFLTNHTV DATA SEQUENCE VAVDGDTTVT GLRVRDTNTG AETTLPVTGV FVAIGHEPRS GLVREAIDVD DATA SEQUENCE PDGYVLVQGR TTSTSLPGVF AAGDLVDRTY RQAVTAAGSG CAAAIDAERW DATA SEQUENCE LAEH 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 15 R HA 0.000 nan 4.340 nan 0.000 0.208 15 R C 0.000 176.354 176.300 0.090 0.000 0.893 15 R CA 0.000 56.147 56.100 0.079 0.000 0.921 15 R CB 0.000 30.345 30.300 0.075 0.000 0.687 16 D N 0.204 120.657 120.400 0.088 0.000 2.120 16 D HA 0.036 4.677 4.640 0.001 0.000 0.202 16 D C 0.559 176.935 176.300 0.126 0.000 0.972 16 D CA 1.224 55.289 54.000 0.108 0.000 0.837 16 D CB 0.369 41.227 40.800 0.097 0.000 0.989 16 D HN 0.142 nan 8.370 nan 0.000 0.469 17 V N 0.697 120.670 119.914 0.099 0.000 2.733 17 V HA 0.401 4.522 4.120 0.001 0.000 0.306 17 V C -1.459 174.680 176.094 0.073 0.000 1.084 17 V CA -0.804 61.554 62.300 0.097 0.000 0.905 17 V CB 1.870 33.740 31.823 0.079 0.000 1.010 17 V HN -0.095 nan 8.190 nan 0.000 0.424 18 I N 6.390 127.015 120.570 0.091 0.000 2.412 18 I HA 0.544 4.715 4.170 0.001 0.000 0.296 18 I C -0.552 175.616 176.117 0.086 0.000 0.987 18 I CA -0.879 60.469 61.300 0.081 0.000 1.180 18 I CB 2.108 40.206 38.000 0.164 0.000 1.340 18 I HN 0.366 nan 8.210 nan 0.000 0.455 19 V N 6.773 126.719 119.914 0.053 0.000 2.417 19 V HA 0.375 4.496 4.120 0.001 0.000 0.291 19 V C -0.053 176.104 176.094 0.105 0.000 1.024 19 V CA -0.645 61.692 62.300 0.062 0.000 0.861 19 V CB 1.668 33.511 31.823 0.034 0.000 0.985 19 V HN 0.363 nan 8.190 nan 0.000 0.436 20 I N 4.420 125.054 120.570 0.107 0.000 2.306 20 I HA 0.759 4.929 4.170 0.001 0.000 0.288 20 I C 0.677 176.824 176.117 0.049 0.000 1.036 20 I CA 0.024 61.395 61.300 0.119 0.000 1.221 20 I CB 0.230 38.284 38.000 0.090 0.000 1.385 20 I HN 0.876 nan 8.210 nan 0.000 0.472 21 G N 4.237 113.058 108.800 0.036 0.000 2.764 21 G HA2 0.051 4.012 3.960 0.001 0.000 0.678 21 G HA3 0.051 4.012 3.960 0.001 0.000 0.678 21 G C -0.277 174.528 174.900 -0.157 0.000 1.341 21 G CA -0.364 44.712 45.100 -0.040 0.000 0.836 21 G HN 0.770 nan 8.290 nan 0.000 0.632 22 S N 0.866 116.422 115.700 -0.240 0.000 2.546 22 S HA 0.966 5.436 4.470 0.001 0.000 0.265 22 S C 1.228 175.440 174.600 -0.647 0.000 1.190 22 S CA 0.519 58.339 58.200 -0.634 0.000 1.014 22 S CB 1.166 64.152 63.200 -0.356 0.000 1.087 22 S HN 2.907 nan 8.310 nan 0.000 0.525 23 G N -0.017 108.286 108.800 -0.829 0.000 2.746 23 G HA2 -0.054 3.907 3.960 0.001 0.000 0.685 23 G HA3 -0.054 3.907 3.960 0.001 0.000 0.685 23 G C -2.369 172.378 174.900 -0.254 0.000 1.350 23 G CA -0.391 44.500 45.100 -0.348 0.000 0.837 23 G HN 0.522 nan 8.290 nan 0.000 0.564 24 P HA -0.090 nan 4.420 nan 0.000 0.216 24 P C 2.272 179.606 177.300 0.056 0.000 1.153 24 P CA 3.167 66.302 63.100 0.057 0.000 0.858 24 P CB -0.052 31.678 31.700 0.049 0.000 0.789 25 A N -0.196 122.629 122.820 0.008 0.000 1.858 25 A HA -0.078 4.242 4.320 0.001 0.000 0.216 25 A C 2.537 180.122 177.584 0.003 0.000 1.190 25 A CA 2.182 54.228 52.037 0.015 0.000 0.617 25 A CB -1.918 17.084 19.000 0.004 0.000 0.827 25 A HN 0.262 nan 8.150 nan 0.000 0.443 26 G N -1.463 107.290 108.800 -0.079 0.000 2.514 26 G HA2 -0.271 3.690 3.960 0.001 0.000 0.217 26 G HA3 -0.271 3.690 3.960 0.001 0.000 0.217 26 G C 1.555 176.465 174.900 0.016 0.000 1.198 26 G CA 1.249 46.290 45.100 -0.097 0.000 0.780 26 G HN 0.633 nan 8.290 nan 0.000 0.565 27 Y N 0.675 120.999 120.300 0.041 0.000 2.224 27 Y HA -0.122 4.429 4.550 0.002 0.000 0.289 27 Y C 3.429 179.374 175.900 0.074 0.000 1.146 27 Y CA 1.057 59.183 58.100 0.044 0.000 1.182 27 Y CB -0.170 38.307 38.460 0.028 0.000 0.983 27 Y HN 0.155 nan 8.280 nan 0.000 0.524 28 T N -0.116 114.587 114.554 0.248 0.000 2.777 28 T HA -0.173 4.178 4.350 0.001 0.000 0.266 28 T C 2.187 177.041 174.700 0.258 0.000 1.040 28 T CA 1.039 63.288 62.100 0.249 0.000 1.141 28 T CB -0.515 68.485 68.868 0.220 0.000 0.868 28 T HN 0.449 nan 8.240 nan 0.000 0.444 29 A N 1.638 124.553 122.820 0.158 0.000 1.917 29 A HA 0.015 4.335 4.320 0.001 0.000 0.219 29 A C 2.627 180.294 177.584 0.138 0.000 1.182 29 A CA 2.059 54.165 52.037 0.116 0.000 0.633 29 A CB -1.143 17.891 19.000 0.056 0.000 0.819 29 A HN 0.520 nan 8.150 nan 0.000 0.448 30 A N -0.364 122.541 122.820 0.141 0.000 1.898 30 A HA -0.011 4.310 4.320 0.001 0.000 0.216 30 A C 2.146 179.800 177.584 0.115 0.000 1.181 30 A CA 1.518 53.629 52.037 0.123 0.000 0.620 30 A CB -0.549 18.541 19.000 0.151 0.000 0.819 30 A HN 0.645 nan 8.150 nan 0.000 0.442 31 L N -1.453 119.848 121.223 0.131 0.000 2.046 31 L HA -0.183 4.157 4.340 0.001 0.000 0.208 31 L C 2.231 179.058 176.870 -0.071 0.000 1.077 31 L CA 2.318 57.188 54.840 0.049 0.000 0.747 31 L CB -1.273 40.816 42.059 0.049 0.000 0.896 31 L HN 0.484 nan 8.230 nan 0.000 0.432 32 Y N 0.522 120.808 120.300 -0.025 0.000 2.153 32 Y HA -0.118 4.433 4.550 0.002 0.000 0.289 32 Y C 2.822 178.692 175.900 -0.049 0.000 1.127 32 Y CA 1.992 60.056 58.100 -0.060 0.000 1.131 32 Y CB -0.650 37.782 38.460 -0.046 0.000 0.995 32 Y HN 0.316 nan 8.280 nan 0.000 0.505 33 A N 0.164 123.063 122.820 0.132 0.000 1.892 33 A HA -0.250 4.070 4.320 0.001 0.000 0.218 33 A C 2.422 180.035 177.584 0.048 0.000 1.188 33 A CA 2.198 54.279 52.037 0.073 0.000 0.631 33 A CB -1.431 17.606 19.000 0.061 0.000 0.822 33 A HN 0.453 nan 8.150 nan 0.000 0.447 34 A N -0.329 122.520 122.820 0.048 0.000 1.865 34 A HA -0.222 4.099 4.320 0.001 0.000 0.217 34 A C 2.240 179.851 177.584 0.045 0.000 1.191 34 A CA 1.717 53.791 52.037 0.061 0.000 0.623 34 A CB -0.587 18.475 19.000 0.104 0.000 0.826 34 A HN 0.546 nan 8.150 nan 0.000 0.444 35 R N -0.665 119.802 120.500 -0.054 0.000 2.127 35 R HA -0.104 4.237 4.340 0.001 0.000 0.238 35 R C 1.978 178.237 176.300 -0.069 0.000 1.134 35 R CA 1.074 57.079 56.100 -0.158 0.000 0.975 35 R CB -0.432 29.577 30.300 -0.484 0.000 0.865 35 R HN 0.506 nan 8.270 nan 0.000 0.447 36 A N 0.692 123.497 122.820 -0.025 0.000 2.259 36 A HA -0.038 4.283 4.320 0.001 0.000 0.208 36 A C 0.363 177.962 177.584 0.025 0.000 1.201 36 A CA 0.020 52.063 52.037 0.010 0.000 0.824 36 A CB 0.128 19.148 19.000 0.035 0.000 0.838 36 A HN 0.248 nan 8.150 nan 0.000 0.485 37 Q N -2.630 117.188 119.800 0.031 0.000 2.475 37 Q HA -0.182 4.159 4.340 0.001 0.000 0.280 37 Q C 0.268 176.292 176.000 0.041 0.000 1.234 37 Q CA 0.562 56.389 55.803 0.039 0.000 0.873 37 Q CB -2.033 26.726 28.738 0.035 0.000 1.256 37 Q HN 0.474 nan 8.270 nan 0.000 0.475 38 L N -1.158 120.091 121.223 0.044 0.000 2.592 38 L HA 0.420 4.761 4.340 0.001 0.000 0.227 38 L C 1.023 177.921 176.870 0.047 0.000 1.127 38 L CA 0.919 55.788 54.840 0.050 0.000 0.884 38 L CB -0.403 41.688 42.059 0.053 0.000 1.065 38 L HN 0.416 nan 8.230 nan 0.000 0.457 39 A N 0.096 122.941 122.820 0.041 0.000 2.466 39 A HA -0.148 4.173 4.320 0.001 0.000 0.295 39 A C -1.919 175.678 177.584 0.022 0.000 1.465 39 A CA -0.028 52.028 52.037 0.032 0.000 0.744 39 A CB -1.954 17.065 19.000 0.032 0.000 1.098 39 A HN 0.261 nan 8.150 nan 0.000 0.402 40 P HA 0.392 nan 4.420 nan 0.000 0.271 40 P C -0.287 176.987 177.300 -0.042 0.000 1.220 40 P CA -0.195 62.908 63.100 0.007 0.000 0.768 40 P CB 1.085 32.799 31.700 0.024 0.000 0.848 41 L N 5.766 126.937 121.223 -0.085 0.000 2.265 41 L HA 0.328 4.669 4.340 0.001 0.000 0.288 41 L C -0.849 175.836 176.870 -0.308 0.000 1.058 41 L CA -0.357 54.344 54.840 -0.231 0.000 0.809 41 L CB 0.969 42.855 42.059 -0.289 0.000 1.179 41 L HN 0.082 nan 8.230 nan 0.000 0.429 42 V N 6.396 126.107 119.914 -0.339 0.000 2.409 42 V HA 0.383 4.504 4.120 0.001 0.000 0.291 42 V C -0.384 175.486 176.094 -0.374 0.000 1.020 42 V CA -0.361 61.794 62.300 -0.242 0.000 0.848 42 V CB 1.186 32.982 31.823 -0.045 0.000 0.990 42 V HN 0.532 nan 8.190 nan 0.000 0.430 43 F N 3.167 123.113 119.950 -0.007 0.000 2.375 43 F HA 0.342 4.869 4.527 0.001 0.000 0.362 43 F C 1.492 177.289 175.800 -0.005 0.000 1.129 43 F CA -0.185 57.806 58.000 -0.014 0.000 1.154 43 F CB 0.862 39.849 39.000 -0.023 0.000 1.205 43 F HN 0.593 nan 8.300 nan 0.000 0.513 44 E N 2.418 122.709 120.200 0.151 0.000 2.285 44 E HA 0.162 4.513 4.350 0.001 0.000 0.194 44 E C 1.053 177.700 176.600 0.079 0.000 0.997 44 E CA 0.431 56.890 56.400 0.099 0.000 0.845 44 E CB 0.090 29.871 29.700 0.135 0.000 0.782 44 E HN 0.855 nan 8.360 nan 0.000 0.491 45 G N 0.786 109.651 108.800 0.107 0.000 2.712 45 G HA2 -0.238 3.722 3.960 0.001 0.000 0.686 45 G HA3 -0.238 3.722 3.960 0.001 0.000 0.686 45 G C 0.601 175.539 174.900 0.063 0.000 1.181 45 G CA -0.169 44.971 45.100 0.068 0.000 0.762 45 G HN 0.097 nan 8.290 nan 0.000 0.641 46 T N -2.175 112.407 114.554 0.046 0.000 2.929 46 T HA 0.246 4.597 4.350 0.001 0.000 0.271 46 T C 1.459 176.179 174.700 0.033 0.000 1.085 46 T CA 1.902 64.025 62.100 0.039 0.000 1.125 46 T CB 0.109 68.993 68.868 0.026 0.000 0.874 46 T HN 1.929 nan 8.240 nan 0.000 0.494 47 S N 0.594 116.312 115.700 0.031 0.000 2.622 47 S HA 0.595 5.066 4.470 0.001 0.000 0.283 47 S C 0.087 174.707 174.600 0.032 0.000 1.197 47 S CA -1.134 57.083 58.200 0.027 0.000 1.146 47 S CB -0.922 62.290 63.200 0.020 0.000 1.007 47 S HN 0.459 nan 8.310 nan 0.000 0.478 48 F N 1.923 121.899 119.950 0.043 0.000 2.378 48 F HA 0.538 5.065 4.527 0.001 0.000 0.290 48 F C 1.881 177.708 175.800 0.044 0.000 1.282 48 F CA -0.031 58.005 58.000 0.059 0.000 1.278 48 F CB -1.041 38.017 39.000 0.095 0.000 1.364 48 F HN 1.335 nan 8.300 nan 0.000 0.514 49 G N -1.519 107.318 108.800 0.062 0.000 2.659 49 G HA2 0.404 4.364 3.960 0.001 0.000 0.212 49 G HA3 0.404 4.364 3.960 0.001 0.000 0.212 49 G C 1.816 176.733 174.900 0.028 0.000 1.226 49 G CA 1.347 46.498 45.100 0.086 0.000 0.739 49 G HN 3.330 nan 8.290 nan 0.000 0.528 50 G N -0.924 107.875 108.800 -0.002 0.000 2.447 50 G HA2 0.393 4.354 3.960 0.001 0.000 0.220 50 G HA3 0.393 4.354 3.960 0.001 0.000 0.220 50 G C 0.961 175.879 174.900 0.030 0.000 1.261 50 G CA 1.485 46.583 45.100 -0.005 0.000 1.000 50 G HN 1.972 nan 8.290 nan 0.000 0.515 51 A N -0.691 122.154 122.820 0.042 0.000 2.067 51 A HA 0.338 4.659 4.320 0.001 0.000 0.219 51 A C 2.430 180.049 177.584 0.059 0.000 1.158 51 A CA 1.947 54.027 52.037 0.071 0.000 0.661 51 A CB -0.323 18.729 19.000 0.087 0.000 0.801 51 A HN 0.949 nan 8.150 nan 0.000 0.452 52 L N -0.760 120.484 121.223 0.034 0.000 2.478 52 L HA -0.030 4.311 4.340 0.001 0.000 0.223 52 L C 1.951 178.827 176.870 0.010 0.000 1.140 52 L CA 0.089 54.940 54.840 0.017 0.000 0.842 52 L CB -0.293 41.757 42.059 -0.014 0.000 0.953 52 L HN 0.309 nan 8.230 nan 0.000 0.452 53 M N -1.037 118.574 119.600 0.018 0.000 2.549 53 M HA -0.122 4.359 4.480 0.001 0.000 0.260 53 M C 2.135 178.435 176.300 -0.000 0.000 1.076 53 M CA 1.287 56.593 55.300 0.009 0.000 1.090 53 M CB -1.178 31.433 32.600 0.018 0.000 1.418 53 M HN 0.124 nan 8.290 nan 0.000 0.486 54 T N -0.418 114.140 114.554 0.007 0.000 3.023 54 T HA 0.046 4.397 4.350 0.001 0.000 0.249 54 T C 0.435 175.132 174.700 -0.006 0.000 1.050 54 T CA 0.313 62.411 62.100 -0.003 0.000 1.088 54 T CB 0.116 68.986 68.868 0.003 0.000 0.946 54 T HN 0.249 nan 8.240 nan 0.000 0.480 55 T N 2.635 117.193 114.554 0.007 0.000 2.793 55 T HA 0.104 4.454 4.350 0.001 0.000 0.289 55 T C 1.236 175.916 174.700 -0.033 0.000 0.956 55 T CA 0.101 62.205 62.100 0.005 0.000 1.177 55 T CB 1.049 69.934 68.868 0.030 0.000 0.897 55 T HN 0.212 nan 8.240 nan 0.000 0.533 56 T N 2.207 116.722 114.554 -0.066 0.000 2.708 56 T HA -0.082 4.269 4.350 0.001 0.000 0.266 56 T C 0.791 175.425 174.700 -0.110 0.000 1.037 56 T CA 1.195 63.234 62.100 -0.101 0.000 1.146 56 T CB -0.031 68.746 68.868 -0.153 0.000 0.865 56 T HN 0.682 nan 8.240 nan 0.000 0.435 57 D N 0.734 121.055 120.400 -0.132 0.000 2.602 57 D HA 0.296 4.937 4.640 0.001 0.000 0.245 57 D C -1.248 175.071 176.300 0.031 0.000 1.325 57 D CA -0.479 53.463 54.000 -0.097 0.000 0.952 57 D CB 1.237 41.917 40.800 -0.199 0.000 1.317 57 D HN -0.103 nan 8.370 nan 0.000 0.577 58 V N 4.900 124.834 119.914 0.032 0.000 2.385 58 V HA 0.274 4.395 4.120 0.001 0.000 0.269 58 V C 1.072 177.224 176.094 0.096 0.000 1.043 58 V CA -0.170 62.173 62.300 0.072 0.000 0.906 58 V CB 1.452 33.266 31.823 -0.013 0.000 0.995 58 V HN 0.555 nan 8.190 nan 0.000 0.467 59 E N 3.194 123.471 120.200 0.128 0.000 2.514 59 E HA 0.064 4.415 4.350 0.001 0.000 0.215 59 E C 0.471 177.094 176.600 0.039 0.000 0.946 59 E CA 0.110 56.554 56.400 0.072 0.000 1.038 59 E CB 0.496 30.203 29.700 0.013 0.000 1.069 59 E HN 0.851 nan 8.360 nan 0.000 0.503 60 N N -0.090 118.647 118.700 0.061 0.000 2.338 60 N HA -0.047 4.694 4.740 0.001 0.000 0.251 60 N C -0.576 174.995 175.510 0.100 0.000 1.199 60 N CA -0.385 52.693 53.050 0.048 0.000 0.879 60 N CB -0.490 38.005 38.487 0.013 0.000 1.159 60 N HN -0.018 nan 8.380 nan 0.000 0.514 61 Y N 2.801 123.129 120.300 0.047 0.000 2.477 61 Y HA 0.428 4.979 4.550 0.001 0.000 0.349 61 Y C -2.317 173.685 175.900 0.170 0.000 0.977 61 Y CA -2.314 55.829 58.100 0.073 0.000 1.214 61 Y CB 0.805 39.265 38.460 -0.001 0.000 1.124 61 Y HN 0.006 nan 8.280 nan 0.000 0.521 62 P HA 0.223 nan 4.420 nan 0.000 0.264 62 P C 0.572 177.836 177.300 -0.059 0.000 1.193 62 P CA 1.298 64.307 63.100 -0.152 0.000 0.763 62 P CB 0.912 32.488 31.700 -0.207 0.000 0.810 63 G N 1.682 110.493 108.800 0.018 0.000 2.316 63 G HA2 -0.195 3.766 3.960 0.001 0.000 0.203 63 G HA3 -0.195 3.766 3.960 0.001 0.000 0.203 63 G C -0.176 174.554 174.900 -0.284 0.000 0.999 63 G CA -0.587 44.447 45.100 -0.110 0.000 0.649 63 G HN 0.391 nan 8.290 nan 0.000 0.489 64 F N 2.239 122.230 119.950 0.069 0.000 2.319 64 F HA 0.552 5.079 4.527 0.001 0.000 0.356 64 F C 1.452 177.278 175.800 0.044 0.000 1.100 64 F CA -0.511 57.534 58.000 0.075 0.000 1.220 64 F CB 1.090 40.164 39.000 0.124 0.000 1.506 64 F HN 0.113 nan 8.300 nan 0.000 0.512 65 R N 1.041 121.592 120.500 0.085 0.000 2.154 65 R HA -0.190 4.151 4.340 0.001 0.000 0.248 65 R C 0.883 177.228 176.300 0.076 0.000 1.155 65 R CA 1.761 57.896 56.100 0.057 0.000 0.979 65 R CB 0.063 30.371 30.300 0.013 0.000 0.869 65 R HN 0.393 nan 8.270 nan 0.000 0.452 66 N N -0.270 118.491 118.700 0.102 0.000 2.230 66 N HA 0.117 4.858 4.740 0.001 0.000 0.202 66 N C -0.040 175.534 175.510 0.106 0.000 1.119 66 N CA 0.891 53.995 53.050 0.089 0.000 0.851 66 N CB 1.165 39.697 38.487 0.075 0.000 0.990 66 N HN 0.408 nan 8.380 nan 0.000 0.497 67 G N 1.438 110.330 108.800 0.153 0.000 2.825 67 G HA2 -0.241 3.720 3.960 0.001 0.000 0.684 67 G HA3 -0.241 3.720 3.960 0.001 0.000 0.684 67 G C -0.742 174.221 174.900 0.105 0.000 1.528 67 G CA -0.385 44.793 45.100 0.130 0.000 0.963 67 G HN 0.294 nan 8.290 nan 0.000 0.577 68 I N 0.334 120.911 120.570 0.011 0.000 2.769 68 I HA 0.695 4.866 4.170 0.001 0.000 0.298 68 I C 0.941 177.005 176.117 -0.088 0.000 1.128 68 I CA -0.255 61.008 61.300 -0.062 0.000 1.031 68 I CB 2.238 40.092 38.000 -0.244 0.000 1.235 68 I HN 1.242 nan 8.210 nan 0.000 0.423 69 T N 2.961 117.471 114.554 -0.074 0.000 2.926 69 T HA 0.204 4.555 4.350 0.001 0.000 0.307 69 T C 1.271 175.913 174.700 -0.096 0.000 1.059 69 T CA 0.271 62.326 62.100 -0.074 0.000 1.122 69 T CB 1.305 70.138 68.868 -0.058 0.000 0.972 69 T HN 0.841 nan 8.240 nan 0.000 0.545 70 G N 3.483 112.237 108.800 -0.076 0.000 2.553 70 G HA2 -0.133 3.828 3.960 0.001 0.000 0.218 70 G HA3 -0.133 3.828 3.960 0.001 0.000 0.218 70 G C -0.882 173.971 174.900 -0.079 0.000 1.195 70 G CA 0.857 45.911 45.100 -0.077 0.000 0.779 70 G HN 0.684 nan 8.290 nan 0.000 0.577 71 P HA -0.046 nan 4.420 nan 0.000 0.215 71 P C 1.661 178.925 177.300 -0.059 0.000 1.153 71 P CA 1.417 64.493 63.100 -0.041 0.000 0.853 71 P CB -0.029 31.653 31.700 -0.031 0.000 0.788 72 E N -0.843 119.314 120.200 -0.072 0.000 2.038 72 E HA -0.206 4.144 4.350 0.001 0.000 0.195 72 E C 1.902 178.433 176.600 -0.113 0.000 1.000 72 E CA 0.965 57.320 56.400 -0.075 0.000 0.803 72 E CB -0.774 28.887 29.700 -0.065 0.000 0.750 72 E HN 0.082 nan 8.360 nan 0.000 0.448 73 L N 0.824 121.934 121.223 -0.187 0.000 2.012 73 L HA -0.220 4.121 4.340 0.001 0.000 0.210 73 L C 2.158 178.913 176.870 -0.193 0.000 1.073 73 L CA 1.768 56.433 54.840 -0.292 0.000 0.748 73 L CB -0.435 41.360 42.059 -0.440 0.000 0.891 73 L HN 0.156 nan 8.230 nan 0.000 0.431 74 M N -0.911 118.616 119.600 -0.120 0.000 2.108 74 M HA -0.232 4.248 4.480 0.001 0.000 0.261 74 M C 2.115 178.349 176.300 -0.109 0.000 1.066 74 M CA 1.732 57.012 55.300 -0.033 0.000 1.107 74 M CB -1.544 31.084 32.600 0.047 0.000 1.356 74 M HN 0.307 nan 8.290 nan 0.000 0.406 75 D N 0.225 120.565 120.400 -0.101 0.000 2.144 75 D HA -0.140 4.501 4.640 0.001 0.000 0.199 75 D C 1.988 178.206 176.300 -0.136 0.000 0.984 75 D CA 0.975 54.903 54.000 -0.119 0.000 0.834 75 D CB 0.167 40.923 40.800 -0.074 0.000 0.955 75 D HN 0.258 nan 8.370 nan 0.000 0.465 76 E N -0.281 119.860 120.200 -0.099 0.000 2.047 76 E HA -0.124 4.226 4.350 0.001 0.000 0.191 76 E C 2.297 178.853 176.600 -0.074 0.000 0.987 76 E CA 0.488 56.855 56.400 -0.054 0.000 0.799 76 E CB -0.372 29.331 29.700 0.005 0.000 0.752 76 E HN 0.406 nan 8.360 nan 0.000 0.449 77 M N 0.297 119.837 119.600 -0.101 0.000 2.082 77 M HA -0.216 4.265 4.480 0.001 0.000 0.258 77 M C 2.497 178.618 176.300 -0.298 0.000 1.069 77 M CA 1.587 56.825 55.300 -0.103 0.000 1.102 77 M CB -0.194 32.398 32.600 -0.014 0.000 1.336 77 M HN -0.031 nan 8.290 nan 0.000 0.404 78 R N -0.165 119.990 120.500 -0.576 0.000 2.073 78 R HA -0.205 4.135 4.340 0.001 0.000 0.234 78 R C 2.034 178.145 176.300 -0.314 0.000 1.134 78 R CA 1.877 57.538 56.100 -0.732 0.000 0.952 78 R CB -0.139 29.752 30.300 -0.681 0.000 0.850 78 R HN 0.206 nan 8.270 nan 0.000 0.433 79 E N 0.264 120.343 120.200 -0.202 0.000 2.208 79 E HA -0.166 4.185 4.350 0.001 0.000 0.193 79 E C 1.852 178.406 176.600 -0.078 0.000 0.988 79 E CA 1.108 57.436 56.400 -0.120 0.000 0.828 79 E CB 0.091 29.736 29.700 -0.091 0.000 0.763 79 E HN 0.306 nan 8.360 nan 0.000 0.478 80 Q N -0.550 119.224 119.800 -0.044 0.000 2.020 80 Q HA -0.177 4.163 4.340 0.001 0.000 0.202 80 Q C 2.087 178.148 176.000 0.102 0.000 0.982 80 Q CA 1.714 57.548 55.803 0.053 0.000 0.838 80 Q CB -0.259 28.531 28.738 0.087 0.000 0.899 80 Q HN 0.378 nan 8.270 nan 0.000 0.423 81 A N 0.385 123.226 122.820 0.035 0.000 1.883 81 A HA -0.216 4.104 4.320 0.001 0.000 0.217 81 A C 2.021 179.631 177.584 0.044 0.000 1.186 81 A CA 1.394 53.469 52.037 0.063 0.000 0.624 81 A CB -0.829 18.185 19.000 0.023 0.000 0.822 81 A HN 0.399 nan 8.150 nan 0.000 0.444 82 L N -0.929 120.279 121.223 -0.027 0.000 2.042 82 L HA -0.193 4.148 4.340 0.001 0.000 0.210 82 L C 2.736 179.565 176.870 -0.068 0.000 1.076 82 L CA 1.986 56.798 54.840 -0.046 0.000 0.749 82 L CB -0.359 41.657 42.059 -0.072 0.000 0.893 82 L HN 0.473 nan 8.230 nan 0.000 0.432 83 R N -0.556 119.872 120.500 -0.120 0.000 2.120 83 R HA -0.155 4.185 4.340 0.001 0.000 0.234 83 R C 1.527 177.578 176.300 -0.415 0.000 1.123 83 R CA 1.435 57.359 56.100 -0.294 0.000 0.975 83 R CB -0.121 29.925 30.300 -0.423 0.000 0.866 83 R HN 0.264 nan 8.270 nan 0.000 0.446 84 F N -0.462 119.462 119.950 -0.044 0.000 2.660 84 F HA 0.310 4.838 4.527 0.002 0.000 0.302 84 F C 1.151 176.932 175.800 -0.031 0.000 1.103 84 F CA 0.508 58.483 58.000 -0.042 0.000 1.340 84 F CB 1.278 40.243 39.000 -0.057 0.000 1.048 84 F HN 0.279 nan 8.300 nan 0.000 0.551 85 G N 0.493 109.330 108.800 0.060 0.000 2.131 85 G HA2 -0.068 3.893 3.960 0.001 0.000 0.201 85 G HA3 -0.068 3.893 3.960 0.001 0.000 0.201 85 G C 0.157 175.075 174.900 0.030 0.000 1.000 85 G CA -0.326 44.794 45.100 0.033 0.000 0.680 85 G HN 0.579 nan 8.290 nan 0.000 0.514 86 A N 0.060 122.900 122.820 0.034 0.000 2.425 86 A HA 0.533 4.854 4.320 0.001 0.000 0.249 86 A C 0.300 177.874 177.584 -0.017 0.000 1.084 86 A CA 0.426 52.472 52.037 0.016 0.000 0.781 86 A CB 0.559 19.579 19.000 0.033 0.000 1.019 86 A HN 0.425 nan 8.150 nan 0.000 0.490 87 D N 2.458 122.831 120.400 -0.044 0.000 2.428 87 D HA 0.437 5.078 4.640 0.001 0.000 0.221 87 D C -0.931 175.302 176.300 -0.112 0.000 1.123 87 D CA -0.068 53.886 54.000 -0.077 0.000 0.869 87 D CB 0.219 40.961 40.800 -0.097 0.000 1.032 87 D HN 0.282 nan 8.370 nan 0.000 0.506 88 L N 4.315 125.494 121.223 -0.074 0.000 2.307 88 L HA 0.487 4.828 4.340 0.001 0.000 0.282 88 L C 0.640 177.468 176.870 -0.069 0.000 1.051 88 L CA -0.429 54.375 54.840 -0.060 0.000 0.804 88 L CB 1.207 43.270 42.059 0.005 0.000 1.197 88 L HN 0.098 nan 8.230 nan 0.000 0.431 89 R N 4.111 124.560 120.500 -0.084 0.000 2.483 89 R HA 0.409 4.749 4.340 0.001 0.000 0.303 89 R C -0.985 175.366 176.300 0.085 0.000 0.987 89 R CA -0.532 55.555 56.100 -0.020 0.000 0.881 89 R CB 1.769 32.017 30.300 -0.087 0.000 1.177 89 R HN 0.637 nan 8.270 nan 0.000 0.451 90 M N 3.738 123.387 119.600 0.083 0.000 3.422 90 M HA 0.114 4.595 4.480 0.001 0.000 0.248 90 M C -0.207 176.154 176.300 0.102 0.000 1.433 90 M CA 0.569 55.924 55.300 0.093 0.000 1.592 90 M CB 0.068 32.707 32.600 0.066 0.000 1.078 90 M HN 0.406 nan 8.290 nan 0.000 0.578 91 E N -0.932 119.358 120.200 0.150 0.000 2.449 91 E HA 0.507 4.858 4.350 0.001 0.000 0.278 91 E C -1.622 175.026 176.600 0.079 0.000 0.992 91 E CA -1.225 55.241 56.400 0.110 0.000 0.807 91 E CB 1.524 31.294 29.700 0.117 0.000 1.350 91 E HN 0.069 nan 8.360 nan 0.000 0.462 92 D N 0.715 121.112 120.400 -0.005 0.000 2.181 92 D HA 0.292 4.932 4.640 0.001 0.000 0.248 92 D C -0.983 175.219 176.300 -0.163 0.000 1.020 92 D CA -0.558 53.411 54.000 -0.052 0.000 0.891 92 D CB 2.431 43.212 40.800 -0.032 0.000 1.187 92 D HN 0.184 nan 8.370 nan 0.000 0.443 93 V N 1.993 121.796 119.914 -0.185 0.000 2.407 93 V HA 0.128 4.249 4.120 0.001 0.000 0.278 93 V C 1.109 177.126 176.094 -0.128 0.000 1.037 93 V CA -0.070 62.085 62.300 -0.241 0.000 0.900 93 V CB 1.195 32.863 31.823 -0.259 0.000 0.983 93 V HN 0.647 nan 8.190 nan 0.000 0.459 94 E N 4.725 124.858 120.200 -0.112 0.000 2.251 94 E HA 0.159 4.509 4.350 0.001 0.000 0.194 94 E C 0.517 177.084 176.600 -0.055 0.000 0.964 94 E CA 0.472 56.831 56.400 -0.068 0.000 0.868 94 E CB 0.387 30.054 29.700 -0.053 0.000 0.828 94 E HN 0.697 nan 8.360 nan 0.000 0.481 95 S N -0.266 115.397 115.700 -0.061 0.000 2.595 95 S HA 0.673 5.144 4.470 0.001 0.000 0.281 95 S C -0.801 173.775 174.600 -0.041 0.000 1.117 95 S CA -0.840 57.336 58.200 -0.041 0.000 0.873 95 S CB 2.459 65.642 63.200 -0.028 0.000 1.108 95 S HN 0.034 nan 8.310 nan 0.000 0.477 96 V N 1.773 121.672 119.914 -0.025 0.000 2.624 96 V HA 0.475 4.595 4.120 0.001 0.000 0.294 96 V C -0.876 175.212 176.094 -0.010 0.000 1.077 96 V CA -0.577 61.711 62.300 -0.020 0.000 0.905 96 V CB 1.897 33.703 31.823 -0.028 0.000 1.025 96 V HN 0.996 nan 8.190 nan 0.000 0.440 97 S N 5.860 121.562 115.700 0.003 0.000 2.422 97 S HA 0.592 5.063 4.470 0.001 0.000 0.308 97 S C 0.580 175.175 174.600 -0.008 0.000 1.097 97 S CA -0.520 57.692 58.200 0.020 0.000 1.099 97 S CB 1.368 64.593 63.200 0.041 0.000 0.976 97 S HN 0.618 nan 8.310 nan 0.000 0.471 98 L N 1.772 122.947 121.223 -0.080 0.000 2.638 98 L HA 0.218 4.559 4.340 0.001 0.000 0.232 98 L C 0.400 177.148 176.870 -0.203 0.000 1.099 98 L CA 0.086 54.824 54.840 -0.171 0.000 0.883 98 L CB 0.026 41.924 42.059 -0.269 0.000 1.136 98 L HN 0.619 nan 8.230 nan 0.000 0.492 99 H N 1.389 120.450 119.070 -0.014 0.000 2.722 99 H HA 0.451 5.008 4.556 0.000 0.000 0.328 99 H C 0.635 175.969 175.328 0.011 0.000 1.067 99 H CA 0.859 56.903 56.048 -0.008 0.000 1.447 99 H CB 1.078 30.835 29.762 -0.007 0.000 1.469 99 H HN 0.213 nan 8.280 nan 0.000 0.544 100 G N 3.482 112.359 108.800 0.128 0.000 2.655 100 G HA2 -0.168 3.792 3.960 0.001 0.000 0.680 100 G HA3 -0.168 3.792 3.960 0.001 0.000 0.680 100 G C -2.898 172.065 174.900 0.105 0.000 1.302 100 G CA -1.017 44.146 45.100 0.105 0.000 0.872 100 G HN 0.506 nan 8.290 nan 0.000 0.540 101 P HA 0.525 nan 4.420 nan 0.000 0.276 101 P C 0.360 177.714 177.300 0.089 0.000 1.261 101 P CA -0.222 62.948 63.100 0.117 0.000 0.800 101 P CB 0.996 32.740 31.700 0.073 0.000 1.066 102 L N -1.327 119.952 121.223 0.093 0.000 3.634 102 L HA -0.182 4.159 4.340 0.001 0.000 0.647 102 L C -0.161 176.754 176.870 0.074 0.000 1.199 102 L CA 0.619 55.506 54.840 0.078 0.000 1.027 102 L CB -1.389 40.705 42.059 0.058 0.000 1.511 102 L HN 0.394 nan 8.230 nan 0.000 0.855 103 K N 1.321 121.769 120.400 0.080 0.000 2.149 103 K HA 0.649 4.970 4.320 0.001 0.000 0.245 103 K C 0.391 177.032 176.600 0.068 0.000 1.024 103 K CA 0.086 56.409 56.287 0.060 0.000 0.899 103 K CB 1.258 33.787 32.500 0.048 0.000 1.038 103 K HN 0.512 nan 8.250 nan 0.000 0.496 104 S N -0.205 115.529 115.700 0.056 0.000 2.546 104 S HA 0.577 5.047 4.470 0.001 0.000 0.274 104 S C -1.521 173.112 174.600 0.055 0.000 1.121 104 S CA -0.746 57.491 58.200 0.062 0.000 0.887 104 S CB 1.294 64.520 63.200 0.043 0.000 1.094 104 S HN 0.230 nan 8.310 nan 0.000 0.474 105 V N 3.288 123.245 119.914 0.072 0.000 2.808 105 V HA 0.619 4.740 4.120 0.001 0.000 0.308 105 V C -0.997 175.090 176.094 -0.012 0.000 1.099 105 V CA -0.633 61.684 62.300 0.027 0.000 0.920 105 V CB 2.077 33.942 31.823 0.070 0.000 1.014 105 V HN 0.754 nan 8.190 nan 0.000 0.425 106 V N 2.981 122.848 119.914 -0.078 0.000 2.487 106 V HA 0.581 4.701 4.120 0.001 0.000 0.298 106 V C 0.437 176.433 176.094 -0.162 0.000 1.028 106 V CA -0.444 61.808 62.300 -0.081 0.000 0.860 106 V CB 2.140 33.935 31.823 -0.048 0.000 0.991 106 V HN 1.052 nan 8.190 nan 0.000 0.427 107 T N 1.824 116.285 114.554 -0.155 0.000 2.847 107 T HA 0.528 4.879 4.350 0.001 0.000 0.279 107 T C 1.386 176.030 174.700 -0.092 0.000 0.984 107 T CA 0.146 62.129 62.100 -0.195 0.000 0.988 107 T CB 1.595 70.385 68.868 -0.131 0.000 1.040 107 T HN 0.848 nan 8.240 nan 0.000 0.528 108 A N 0.256 123.030 122.820 -0.076 0.000 2.076 108 A HA -0.043 4.278 4.320 0.001 0.000 0.220 108 A C 1.873 179.447 177.584 -0.017 0.000 1.160 108 A CA 1.360 53.373 52.037 -0.040 0.000 0.653 108 A CB -0.768 18.215 19.000 -0.027 0.000 0.801 108 A HN 0.899 nan 8.150 nan 0.000 0.455 109 D N -1.576 118.821 120.400 -0.005 0.000 2.340 109 D HA 0.221 4.862 4.640 0.001 0.000 0.220 109 D C 1.377 177.681 176.300 0.007 0.000 1.039 109 D CA 1.074 55.080 54.000 0.011 0.000 0.866 109 D CB 0.292 41.111 40.800 0.031 0.000 0.913 109 D HN 0.590 nan 8.370 nan 0.000 0.523 110 G N 1.709 110.507 108.800 -0.003 0.000 2.176 110 G HA2 -0.272 3.689 3.960 0.001 0.000 0.232 110 G HA3 -0.272 3.689 3.960 0.001 0.000 0.232 110 G C 0.299 175.195 174.900 -0.007 0.000 0.986 110 G CA 0.048 45.143 45.100 -0.008 0.000 0.643 110 G HN 0.401 nan 8.290 nan 0.000 0.522 111 Q N 0.873 120.677 119.800 0.008 0.000 2.259 111 Q HA 0.616 4.956 4.340 0.001 0.000 0.249 111 Q C -0.139 175.850 176.000 -0.019 0.000 0.914 111 Q CA -0.062 55.736 55.803 -0.008 0.000 0.904 111 Q CB 0.745 29.498 28.738 0.026 0.000 1.213 111 Q HN 0.171 nan 8.270 nan 0.000 0.428 112 T N 4.020 118.519 114.554 -0.093 0.000 2.845 112 T HA 0.333 4.684 4.350 0.001 0.000 0.288 112 T C -1.007 173.580 174.700 -0.188 0.000 0.980 112 T CA -0.403 61.654 62.100 -0.071 0.000 1.071 112 T CB 0.390 69.229 68.868 -0.050 0.000 0.941 112 T HN 0.441 nan 8.240 nan 0.000 0.487 113 H N 2.791 121.910 119.070 0.082 0.000 2.689 113 H HA 0.441 4.997 4.556 0.001 0.000 0.346 113 H C -0.120 175.288 175.328 0.132 0.000 1.037 113 H CA -0.630 55.508 56.048 0.150 0.000 1.234 113 H CB 1.673 31.626 29.762 0.318 0.000 1.572 113 H HN 0.384 nan 8.280 nan 0.000 0.524 114 R N 1.283 121.903 120.500 0.201 0.000 2.778 114 R HA 0.841 5.181 4.340 0.001 0.000 0.277 114 R C -0.942 175.443 176.300 0.141 0.000 0.977 114 R CA -0.959 55.225 56.100 0.140 0.000 0.950 114 R CB 2.648 33.000 30.300 0.087 0.000 1.165 114 R HN 0.673 nan 8.270 nan 0.000 0.474 115 A N 1.044 123.938 122.820 0.124 0.000 2.610 115 A HA 0.396 4.717 4.320 0.001 0.000 0.291 115 A C -0.037 177.623 177.584 0.126 0.000 1.086 115 A CA -0.703 51.407 52.037 0.122 0.000 0.677 115 A CB 1.571 20.648 19.000 0.128 0.000 1.278 115 A HN 0.789 nan 8.150 nan 0.000 0.414 116 R N -0.209 120.378 120.500 0.146 0.000 2.062 116 R HA 0.254 4.595 4.340 0.001 0.000 0.229 116 R C 0.872 177.337 176.300 0.275 0.000 1.128 116 R CA 1.727 57.947 56.100 0.199 0.000 0.960 116 R CB -0.008 30.408 30.300 0.194 0.000 0.855 116 R HN 0.852 nan 8.270 nan 0.000 0.432 117 A N 0.065 123.034 122.820 0.248 0.000 2.384 117 A HA 0.663 4.984 4.320 0.001 0.000 0.312 117 A C -1.109 176.567 177.584 0.153 0.000 1.113 117 A CA -0.588 51.582 52.037 0.222 0.000 0.779 117 A CB 1.918 21.121 19.000 0.339 0.000 1.307 117 A HN -0.029 nan 8.150 nan 0.000 0.436 118 V N 1.319 121.311 119.914 0.131 0.000 2.841 118 V HA 0.437 4.557 4.120 0.001 0.000 0.310 118 V C -0.805 175.379 176.094 0.150 0.000 1.090 118 V CA -0.198 62.167 62.300 0.109 0.000 0.930 118 V CB 1.881 33.735 31.823 0.051 0.000 1.014 118 V HN 0.740 nan 8.190 nan 0.000 0.425 119 I N 5.146 125.790 120.570 0.124 0.000 2.390 119 I HA 0.292 4.463 4.170 0.001 0.000 0.283 119 I C -0.967 175.194 176.117 0.074 0.000 1.016 119 I CA -0.676 60.696 61.300 0.120 0.000 1.151 119 I CB 1.478 39.527 38.000 0.082 0.000 1.293 119 I HN 0.288 nan 8.210 nan 0.000 0.458 120 L N 6.127 127.384 121.223 0.057 0.000 2.369 120 L HA 0.306 4.646 4.340 0.001 0.000 0.279 120 L C 0.828 177.713 176.870 0.025 0.000 1.108 120 L CA 0.228 55.085 54.840 0.028 0.000 0.852 120 L CB 0.492 42.553 42.059 0.004 0.000 1.169 120 L HN 0.701 nan 8.230 nan 0.000 0.452 121 A N 5.043 127.872 122.820 0.014 0.000 2.843 121 A HA 0.266 4.587 4.320 0.001 0.000 0.248 121 A C 0.992 178.564 177.584 -0.020 0.000 0.904 121 A CA -0.339 51.697 52.037 -0.002 0.000 1.091 121 A CB 0.135 19.128 19.000 -0.013 0.000 1.208 121 A HN 0.612 nan 8.150 nan 0.000 0.476 122 M N -1.237 118.356 119.600 -0.011 0.000 2.561 122 M HA 0.318 4.798 4.480 0.001 0.000 0.238 122 M C 0.985 177.275 176.300 -0.016 0.000 1.131 122 M CA 0.976 56.266 55.300 -0.017 0.000 1.046 122 M CB -1.732 30.860 32.600 -0.014 0.000 1.532 122 M HN 1.077 nan 8.290 nan 0.000 0.497 123 G N 1.482 110.277 108.800 -0.007 0.000 2.569 123 G HA2 -0.041 3.920 3.960 0.001 0.000 0.259 123 G HA3 -0.041 3.920 3.960 0.001 0.000 0.259 123 G C -0.510 174.395 174.900 0.008 0.000 1.263 123 G CA 0.306 45.410 45.100 0.006 0.000 0.928 123 G HN 1.338 nan 8.290 nan 0.000 0.572 124 A N -1.509 121.327 122.820 0.026 0.000 2.485 124 A HA 0.900 5.221 4.320 0.001 0.000 0.285 124 A C 0.006 177.639 177.584 0.081 0.000 1.045 124 A CA 0.792 52.849 52.037 0.034 0.000 0.792 124 A CB 0.865 19.911 19.000 0.078 0.000 1.307 124 A HN 2.568 nan 8.150 nan 0.000 0.406 125 A N 1.845 124.698 122.820 0.056 0.000 2.409 125 A HA 0.685 5.006 4.320 0.001 0.000 0.262 125 A C 0.806 178.405 177.584 0.026 0.000 1.113 125 A CA 0.341 52.415 52.037 0.062 0.000 0.790 125 A CB 0.140 19.164 19.000 0.040 0.000 1.046 125 A HN 2.332 nan 8.150 nan 0.000 0.496 126 A N 3.513 126.307 122.820 -0.044 0.000 2.462 126 A HA 0.412 4.733 4.320 0.001 0.000 0.243 126 A C 0.648 177.817 177.584 -0.690 0.000 1.076 126 A CA -0.332 51.446 52.037 -0.432 0.000 0.773 126 A CB 0.112 18.809 19.000 -0.504 0.000 1.010 126 A HN 0.800 nan 8.150 nan 0.000 0.493 127 R N 1.504 121.643 120.500 -0.603 0.000 2.316 127 R HA 0.263 4.603 4.340 0.001 0.000 0.314 127 R C -1.225 174.791 176.300 -0.473 0.000 1.069 127 R CA 0.497 56.356 56.100 -0.401 0.000 0.959 127 R CB 0.247 30.410 30.300 -0.229 0.000 0.987 127 R HN 0.753 nan 8.270 nan 0.000 0.446 128 Y N 1.162 121.439 120.300 -0.040 0.000 2.534 128 Y HA 0.163 4.714 4.550 0.002 0.000 0.329 128 Y C 1.645 177.538 175.900 -0.012 0.000 1.154 128 Y CA -0.859 57.226 58.100 -0.025 0.000 1.192 128 Y CB 1.274 39.723 38.460 -0.019 0.000 1.275 128 Y HN 0.347 nan 8.280 nan 0.000 0.491 129 L N 0.210 121.546 121.223 0.189 0.000 2.240 129 L HA -0.085 4.255 4.340 0.001 0.000 0.211 129 L C 1.113 178.030 176.870 0.079 0.000 1.106 129 L CA 0.714 55.615 54.840 0.101 0.000 0.793 129 L CB -0.157 41.951 42.059 0.082 0.000 0.927 129 L HN 0.696 nan 8.230 nan 0.000 0.446 130 Q N 1.263 121.113 119.800 0.083 0.000 2.468 130 Q HA -0.169 4.172 4.340 0.001 0.000 0.289 130 Q C -0.805 175.208 176.000 0.021 0.000 1.299 130 Q CA 0.653 56.479 55.803 0.039 0.000 0.838 130 Q CB -1.208 27.555 28.738 0.042 0.000 1.195 130 Q HN 0.378 nan 8.270 nan 0.000 0.456 131 V N -2.289 117.636 119.914 0.019 0.000 2.435 131 V HA 0.399 4.520 4.120 0.001 0.000 0.290 131 V C -1.322 174.772 176.094 -0.000 0.000 1.030 131 V CA -1.442 60.866 62.300 0.013 0.000 0.881 131 V CB 1.385 33.220 31.823 0.021 0.000 0.983 131 V HN -0.096 nan 8.190 nan 0.000 0.445 132 P HA -0.261 nan 4.420 nan 0.000 0.224 132 P C 1.658 178.948 177.300 -0.016 0.000 1.153 132 P CA 2.769 65.864 63.100 -0.009 0.000 0.947 132 P CB -0.101 31.596 31.700 -0.004 0.000 0.790 133 G N -0.976 107.818 108.800 -0.011 0.000 2.471 133 G HA2 -0.253 3.708 3.960 0.001 0.000 0.219 133 G HA3 -0.253 3.708 3.960 0.001 0.000 0.219 133 G C 1.541 176.426 174.900 -0.025 0.000 1.125 133 G CA 0.695 45.786 45.100 -0.014 0.000 0.775 133 G HN 0.362 nan 8.290 nan 0.000 0.548 134 E N 0.883 121.066 120.200 -0.028 0.000 2.017 134 E HA -0.236 4.115 4.350 0.001 0.000 0.193 134 E C 2.605 179.150 176.600 -0.093 0.000 0.997 134 E CA 1.486 57.860 56.400 -0.043 0.000 0.804 134 E CB -0.268 29.418 29.700 -0.025 0.000 0.757 134 E HN 0.610 nan 8.360 nan 0.000 0.448 135 Q N 0.066 119.792 119.800 -0.124 0.000 2.226 135 Q HA -0.196 4.145 4.340 0.001 0.000 0.204 135 Q C 1.561 177.487 176.000 -0.124 0.000 0.975 135 Q CA 1.183 56.878 55.803 -0.181 0.000 0.866 135 Q CB -0.245 28.388 28.738 -0.174 0.000 0.915 135 Q HN 0.304 nan 8.270 nan 0.000 0.440 136 E N 1.556 121.707 120.200 -0.080 0.000 2.072 136 E HA -0.049 4.302 4.350 0.001 0.000 0.191 136 E C 1.935 178.503 176.600 -0.053 0.000 0.985 136 E CA 0.745 57.110 56.400 -0.058 0.000 0.801 136 E CB -0.284 29.392 29.700 -0.040 0.000 0.750 136 E HN 0.392 nan 8.360 nan 0.000 0.452 137 L N 1.240 122.434 121.223 -0.049 0.000 2.688 137 L HA 0.156 4.497 4.340 0.001 0.000 0.234 137 L C 0.484 177.329 176.870 -0.042 0.000 1.192 137 L CA -0.360 54.458 54.840 -0.036 0.000 0.984 137 L CB -0.097 41.952 42.059 -0.017 0.000 1.232 137 L HN -0.066 nan 8.230 nan 0.000 0.465 138 L N 1.085 122.267 121.223 -0.069 0.000 2.565 138 L HA 0.107 4.448 4.340 0.001 0.000 0.275 138 L C 1.233 178.079 176.870 -0.040 0.000 1.137 138 L CA 0.600 55.396 54.840 -0.073 0.000 0.915 138 L CB 0.112 42.090 42.059 -0.135 0.000 1.232 138 L HN 0.437 nan 8.230 nan 0.000 0.473 139 G N 3.480 112.271 108.800 -0.014 0.000 2.141 139 G HA2 -0.267 3.694 3.960 0.001 0.000 0.242 139 G HA3 -0.267 3.694 3.960 0.001 0.000 0.242 139 G C 0.569 175.448 174.900 -0.034 0.000 0.982 139 G CA -0.150 44.946 45.100 -0.005 0.000 0.662 139 G HN 0.647 nan 8.290 nan 0.000 0.527 140 R N -0.682 119.806 120.500 -0.021 0.000 2.698 140 R HA 0.498 4.839 4.340 0.001 0.000 0.422 140 R C 1.326 177.642 176.300 0.027 0.000 1.073 140 R CA 0.432 56.513 56.100 -0.032 0.000 1.054 140 R CB 0.797 31.071 30.300 -0.043 0.000 1.373 140 R HN 1.006 nan 8.270 nan 0.000 0.593 141 G N 0.293 109.162 108.800 0.115 0.000 3.876 141 G HA2 -0.196 3.765 3.960 0.001 0.000 0.203 141 G HA3 -0.196 3.765 3.960 0.001 0.000 0.203 141 G C -0.183 174.773 174.900 0.094 0.000 1.162 141 G CA -0.219 45.007 45.100 0.210 0.000 0.903 141 G HN 0.061 nan 8.290 nan 0.000 0.390 142 V N 2.026 121.939 119.914 -0.003 0.000 2.348 142 V HA 0.765 4.886 4.120 0.001 0.000 0.270 142 V C 0.088 176.111 176.094 -0.118 0.000 1.037 142 V CA -0.431 61.815 62.300 -0.090 0.000 0.872 142 V CB 0.742 32.542 31.823 -0.039 0.000 1.002 142 V HN 0.381 nan 8.190 nan 0.000 0.464 143 S N 3.058 118.553 115.700 -0.343 0.000 2.664 143 S HA 0.605 5.076 4.470 0.001 0.000 0.304 143 S C 0.847 175.383 174.600 -0.106 0.000 1.099 143 S CA -0.097 57.941 58.200 -0.268 0.000 1.003 143 S CB 1.881 64.749 63.200 -0.554 0.000 1.092 143 S HN 1.052 nan 8.310 nan 0.000 0.525 144 S N -1.468 114.290 115.700 0.095 0.000 2.730 144 S HA 0.290 4.761 4.470 0.001 0.000 0.244 144 S C -0.112 174.630 174.600 0.237 0.000 1.022 144 S CA -0.491 57.796 58.200 0.146 0.000 1.014 144 S CB -0.160 63.087 63.200 0.077 0.000 0.963 144 S HN 0.698 nan 8.310 nan 0.000 0.540 145 C N 1.312 120.810 119.300 0.330 0.000 2.789 145 C HA 0.787 5.248 4.460 0.001 0.000 0.367 145 C C 1.297 176.524 174.990 0.396 0.000 1.062 145 C CA 0.111 59.307 59.018 0.297 0.000 1.297 145 C CB 0.211 28.077 27.740 0.210 0.000 1.794 145 C HN 0.562 nan 8.230 nan 0.000 0.474 146 A N 3.391 126.332 122.820 0.201 0.000 1.968 146 A HA 0.034 4.354 4.320 0.001 0.000 0.217 146 A C 1.922 179.494 177.584 -0.019 0.000 1.169 146 A CA 2.215 54.244 52.037 -0.013 0.000 0.638 146 A CB -0.605 18.219 19.000 -0.293 0.000 0.812 146 A HN 0.931 nan 8.150 nan 0.000 0.446 147 T N -0.797 113.650 114.554 -0.178 0.000 2.929 147 T HA -0.141 4.210 4.350 0.001 0.000 0.271 147 T C 1.750 176.457 174.700 0.012 0.000 1.085 147 T CA 1.385 63.378 62.100 -0.178 0.000 1.125 147 T CB -0.637 68.101 68.868 -0.217 0.000 0.874 147 T HN 0.607 nan 8.240 nan 0.000 0.494 148 C N 1.564 120.911 119.300 0.078 0.000 2.668 148 C HA 0.092 4.553 4.460 0.001 0.000 0.283 148 C C 2.130 177.165 174.990 0.076 0.000 1.317 148 C CA 0.101 59.181 59.018 0.103 0.000 1.696 148 C CB -0.606 27.234 27.740 0.168 0.000 2.138 148 C HN 0.489 nan 8.230 nan 0.000 0.520 149 D N 0.610 121.170 120.400 0.266 0.000 2.369 149 D HA 0.133 4.774 4.640 0.001 0.000 0.211 149 D C 1.964 178.520 176.300 0.425 0.000 1.077 149 D CA 0.678 54.929 54.000 0.418 0.000 0.842 149 D CB -0.560 40.638 40.800 0.663 0.000 0.947 149 D HN 0.522 nan 8.370 nan 0.000 0.509 150 G N 0.726 109.648 108.800 0.204 0.000 2.446 150 G HA2 -0.323 3.638 3.960 0.001 0.000 0.217 150 G HA3 -0.323 3.638 3.960 0.001 0.000 0.217 150 G C 1.436 175.999 174.900 -0.561 0.000 1.168 150 G CA 0.277 45.334 45.100 -0.072 0.000 0.771 150 G HN 0.255 nan 8.290 nan 0.000 0.551 151 F N 0.984 120.316 119.950 -1.029 0.000 2.085 151 F HA -0.197 4.330 4.527 0.001 0.000 0.299 151 F C 2.290 177.885 175.800 -0.343 0.000 1.096 151 F CA 1.818 59.329 58.000 -0.816 0.000 1.227 151 F CB -0.270 38.310 39.000 -0.700 0.000 0.983 151 F HN 0.188 nan 8.300 nan 0.000 0.482 152 F N -1.879 118.172 119.950 0.168 0.000 2.583 152 F HA -0.135 4.393 4.527 0.001 0.000 0.297 152 F C 1.132 176.726 175.800 -0.345 0.000 1.131 152 F CA 0.147 58.098 58.000 -0.082 0.000 1.467 152 F CB -0.519 38.324 39.000 -0.262 0.000 1.097 152 F HN -0.088 nan 8.300 nan 0.000 0.586 153 F N -0.379 119.687 119.950 0.194 0.000 2.668 153 F HA 0.256 4.784 4.527 0.001 0.000 0.301 153 F C 0.963 176.846 175.800 0.139 0.000 1.106 153 F CA -0.908 57.203 58.000 0.185 0.000 1.289 153 F CB -0.140 39.015 39.000 0.259 0.000 1.006 153 F HN -0.384 nan 8.300 nan 0.000 0.535 154 R N 1.957 122.574 120.500 0.195 0.000 2.560 154 R HA -0.154 4.187 4.340 0.001 0.000 0.296 154 R C 0.311 176.686 176.300 0.126 0.000 0.873 154 R CA 0.832 57.015 56.100 0.139 0.000 1.140 154 R CB -0.660 29.657 30.300 0.029 0.000 0.875 154 R HN 0.349 nan 8.270 nan 0.000 0.419 155 D N 1.374 121.839 120.400 0.108 0.000 3.059 155 D HA -0.232 4.409 4.640 0.001 0.000 0.220 155 D C -0.634 175.725 176.300 0.098 0.000 1.169 155 D CA 1.233 55.278 54.000 0.075 0.000 0.902 155 D CB -0.997 39.830 40.800 0.045 0.000 1.116 155 D HN 0.705 nan 8.370 nan 0.000 0.417 156 Q N 0.019 119.912 119.800 0.155 0.000 2.221 156 Q HA 0.320 4.661 4.340 0.001 0.000 0.242 156 Q C -0.252 175.830 176.000 0.137 0.000 0.940 156 Q CA -0.653 55.253 55.803 0.172 0.000 0.896 156 Q CB 0.999 29.913 28.738 0.292 0.000 1.226 156 Q HN -0.002 nan 8.270 nan 0.000 0.463 157 D N 2.616 123.083 120.400 0.111 0.000 2.339 157 D HA 0.252 4.893 4.640 0.001 0.000 0.241 157 D C -0.184 176.164 176.300 0.081 0.000 1.183 157 D CA 0.159 54.205 54.000 0.076 0.000 0.859 157 D CB 0.334 41.167 40.800 0.056 0.000 1.067 157 D HN 0.400 nan 8.370 nan 0.000 0.484 158 I N -1.840 118.763 120.570 0.056 0.000 3.108 158 I HA 0.876 5.047 4.170 0.001 0.000 0.312 158 I C -0.962 175.164 176.117 0.015 0.000 1.095 158 I CA -1.274 60.044 61.300 0.031 0.000 1.000 158 I CB 2.240 40.240 38.000 0.000 0.000 1.229 158 I HN 0.222 nan 8.210 nan 0.000 0.454 159 A N 2.355 125.189 122.820 0.024 0.000 2.384 159 A HA 0.863 5.184 4.320 0.001 0.000 0.312 159 A C -1.153 176.466 177.584 0.059 0.000 1.113 159 A CA -0.657 51.394 52.037 0.024 0.000 0.779 159 A CB 1.932 20.948 19.000 0.026 0.000 1.307 159 A HN 0.558 nan 8.150 nan 0.000 0.436 160 V N 1.595 121.533 119.914 0.039 0.000 2.577 160 V HA 0.402 4.523 4.120 0.001 0.000 0.303 160 V C -0.839 175.296 176.094 0.069 0.000 1.042 160 V CA -0.112 62.227 62.300 0.064 0.000 0.872 160 V CB 1.606 33.429 31.823 0.000 0.000 0.998 160 V HN 0.719 nan 8.190 nan 0.000 0.423 161 I N 4.232 124.857 120.570 0.093 0.000 2.328 161 I HA 0.829 4.999 4.170 0.001 0.000 0.287 161 I C 0.587 176.775 176.117 0.119 0.000 1.012 161 I CA 0.150 61.518 61.300 0.114 0.000 1.195 161 I CB 1.513 39.575 38.000 0.103 0.000 1.350 161 I HN 0.859 nan 8.210 nan 0.000 0.464 162 G N 3.293 112.194 108.800 0.168 0.000 2.352 162 G HA2 0.342 4.302 3.960 0.001 0.000 0.305 162 G HA3 0.342 4.302 3.960 0.001 0.000 0.305 162 G C -0.391 174.493 174.900 -0.026 0.000 1.537 162 G CA -0.319 44.856 45.100 0.126 0.000 0.959 162 G HN 0.709 nan 8.290 nan 0.000 0.668 163 G N -0.690 107.891 108.800 -0.365 0.000 4.144 163 G HA2 0.674 4.635 3.960 0.001 0.000 0.297 163 G HA3 0.674 4.635 3.960 0.001 0.000 0.297 163 G C 0.492 175.351 174.900 -0.069 0.000 1.090 163 G CA 0.943 45.768 45.100 -0.458 0.000 0.870 163 G HN 1.253 nan 8.290 nan 0.000 0.532 164 G N -0.695 108.086 108.800 -0.033 0.000 2.932 164 G HA2 0.441 4.402 3.960 0.001 0.000 0.283 164 G HA3 0.441 4.402 3.960 0.001 0.000 0.283 164 G C 0.088 174.987 174.900 -0.003 0.000 1.336 164 G CA -0.349 44.756 45.100 0.007 0.000 1.056 164 G HN -0.084 nan 8.290 nan 0.000 0.522 165 D N -0.391 120.011 120.400 0.003 0.000 2.178 165 D HA -0.139 4.501 4.640 0.001 0.000 0.201 165 D C 2.739 179.032 176.300 -0.011 0.000 0.980 165 D CA 1.695 55.690 54.000 -0.007 0.000 0.842 165 D CB 0.018 40.815 40.800 -0.006 0.000 0.948 165 D HN 0.320 nan 8.370 nan 0.000 0.472 166 S N 0.790 116.489 115.700 -0.001 0.000 2.344 166 S HA -0.163 4.307 4.470 0.001 0.000 0.217 166 S C 2.253 176.849 174.600 -0.006 0.000 1.033 166 S CA 1.901 60.103 58.200 0.003 0.000 1.017 166 S CB -0.498 62.721 63.200 0.032 0.000 0.941 166 S HN 0.180 nan 8.310 nan 0.000 0.430 167 A N 2.284 125.101 122.820 -0.004 0.000 1.940 167 A HA -0.146 4.174 4.320 0.001 0.000 0.221 167 A C 2.450 180.007 177.584 -0.045 0.000 1.190 167 A CA 2.300 54.329 52.037 -0.015 0.000 0.647 167 A CB -0.853 18.143 19.000 -0.007 0.000 0.821 167 A HN 0.605 nan 8.150 nan 0.000 0.457 168 M N -1.136 118.434 119.600 -0.049 0.000 2.077 168 M HA -0.115 4.365 4.480 0.001 0.000 0.261 168 M C 2.086 178.363 176.300 -0.039 0.000 1.070 168 M CA 1.945 57.208 55.300 -0.061 0.000 1.125 168 M CB -1.562 31.007 32.600 -0.051 0.000 1.339 168 M HN 0.687 nan 8.290 nan 0.000 0.409 169 E N 0.219 120.406 120.200 -0.022 0.000 2.058 169 E HA -0.258 4.092 4.350 0.001 0.000 0.194 169 E C 1.943 178.549 176.600 0.010 0.000 0.997 169 E CA 1.740 58.139 56.400 -0.002 0.000 0.801 169 E CB 0.079 29.769 29.700 -0.016 0.000 0.746 169 E HN 0.457 nan 8.360 nan 0.000 0.450 170 E N 0.048 120.233 120.200 -0.026 0.000 2.023 170 E HA -0.210 4.141 4.350 0.001 0.000 0.196 170 E C 1.869 178.441 176.600 -0.046 0.000 1.003 170 E CA 1.651 58.020 56.400 -0.053 0.000 0.809 170 E CB -0.307 29.361 29.700 -0.053 0.000 0.755 170 E HN 0.348 nan 8.360 nan 0.000 0.449 171 A N -0.393 122.384 122.820 -0.071 0.000 1.908 171 A HA -0.220 4.101 4.320 0.001 0.000 0.218 171 A C 2.479 180.026 177.584 -0.062 0.000 1.181 171 A CA 2.290 54.267 52.037 -0.100 0.000 0.627 171 A CB -1.293 17.624 19.000 -0.138 0.000 0.818 171 A HN 0.429 nan 8.150 nan 0.000 0.445 172 T N -1.883 112.653 114.554 -0.029 0.000 2.746 172 T HA -0.157 4.194 4.350 0.001 0.000 0.267 172 T C 1.609 176.331 174.700 0.036 0.000 1.039 172 T CA 1.692 63.785 62.100 -0.012 0.000 1.142 172 T CB -0.416 68.451 68.868 -0.003 0.000 0.866 172 T HN 0.434 nan 8.240 nan 0.000 0.444 173 F N 1.140 121.053 119.950 -0.060 0.000 2.134 173 F HA 0.038 4.566 4.527 0.001 0.000 0.299 173 F C 1.847 177.661 175.800 0.022 0.000 1.097 173 F CA 1.287 59.276 58.000 -0.018 0.000 1.264 173 F CB -0.249 38.748 39.000 -0.005 0.000 1.001 173 F HN 0.145 nan 8.300 nan 0.000 0.479 174 L N 0.038 121.347 121.223 0.144 0.000 2.201 174 L HA -0.203 4.138 4.340 0.001 0.000 0.212 174 L C 2.523 179.420 176.870 0.044 0.000 1.105 174 L CA 1.585 56.492 54.840 0.111 0.000 0.775 174 L CB -1.202 40.790 42.059 -0.112 0.000 0.913 174 L HN 0.305 nan 8.230 nan 0.000 0.440 175 T N -2.738 111.779 114.554 -0.062 0.000 2.869 175 T HA -0.251 4.100 4.350 0.001 0.000 0.270 175 T C 1.879 176.461 174.700 -0.196 0.000 1.082 175 T CA 1.029 63.069 62.100 -0.101 0.000 1.123 175 T CB -0.425 68.381 68.868 -0.104 0.000 0.856 175 T HN 0.330 nan 8.240 nan 0.000 0.499 176 R N -0.117 120.165 120.500 -0.364 0.000 2.159 176 R HA 0.028 4.368 4.340 0.001 0.000 0.237 176 R C 1.540 177.340 176.300 -0.833 0.000 1.131 176 R CA 1.695 57.374 56.100 -0.702 0.000 0.982 176 R CB -0.308 29.281 30.300 -1.184 0.000 0.868 176 R HN 0.537 nan 8.270 nan 0.000 0.453 177 F N -0.975 118.879 119.950 -0.159 0.000 2.549 177 F HA 0.345 4.873 4.527 0.001 0.000 0.275 177 F C 1.102 176.877 175.800 -0.041 0.000 0.990 177 F CA -0.431 57.506 58.000 -0.105 0.000 1.274 177 F CB -0.324 38.639 39.000 -0.063 0.000 1.064 177 F HN -0.149 nan 8.300 nan 0.000 0.715 178 A N 1.598 124.530 122.820 0.187 0.000 2.351 178 A HA 0.398 4.719 4.320 0.001 0.000 0.257 178 A C 1.410 179.018 177.584 0.040 0.000 1.087 178 A CA -0.310 51.800 52.037 0.122 0.000 0.798 178 A CB 0.358 19.418 19.000 0.101 0.000 1.033 178 A HN 0.495 nan 8.150 nan 0.000 0.488 179 R N 0.246 120.769 120.500 0.039 0.000 2.206 179 R HA 0.128 4.468 4.340 0.001 0.000 0.198 179 R C 0.488 176.790 176.300 0.003 0.000 0.986 179 R CA 1.035 57.141 56.100 0.009 0.000 1.029 179 R CB -0.026 30.283 30.300 0.015 0.000 0.966 179 R HN 0.599 nan 8.270 nan 0.000 0.487 180 S N 0.801 116.509 115.700 0.014 0.000 2.605 180 S HA 0.478 4.948 4.470 0.001 0.000 0.308 180 S C -0.835 173.761 174.600 -0.008 0.000 1.113 180 S CA -0.703 57.496 58.200 -0.001 0.000 1.049 180 S CB 2.177 65.382 63.200 0.007 0.000 1.001 180 S HN 0.032 nan 8.310 nan 0.000 0.480 181 V N 4.762 124.652 119.914 -0.040 0.000 2.357 181 V HA 0.465 4.586 4.120 0.001 0.000 0.284 181 V C -0.104 175.933 176.094 -0.094 0.000 1.018 181 V CA -0.518 61.744 62.300 -0.063 0.000 0.841 181 V CB 1.490 33.258 31.823 -0.092 0.000 0.991 181 V HN 0.982 nan 8.190 nan 0.000 0.437 182 T N 6.583 121.095 114.554 -0.069 0.000 2.853 182 T HA 0.354 4.705 4.350 0.001 0.000 0.317 182 T C -0.363 174.290 174.700 -0.079 0.000 1.059 182 T CA -0.291 61.764 62.100 -0.076 0.000 0.954 182 T CB 0.803 69.653 68.868 -0.030 0.000 0.994 182 T HN 0.315 nan 8.240 nan 0.000 0.479 183 L N 6.841 127.960 121.223 -0.173 0.000 2.325 183 L HA 0.437 4.778 4.340 0.001 0.000 0.284 183 L C 0.026 176.925 176.870 0.048 0.000 1.089 183 L CA -0.467 54.290 54.840 -0.137 0.000 0.836 183 L CB -0.142 41.682 42.059 -0.391 0.000 1.184 183 L HN 0.494 nan 8.230 nan 0.000 0.444 184 V N 2.928 122.913 119.914 0.118 0.000 2.532 184 V HA 0.693 4.814 4.120 0.001 0.000 0.295 184 V C -0.794 175.486 176.094 0.310 0.000 1.041 184 V CA -0.468 61.947 62.300 0.192 0.000 0.926 184 V CB 1.511 33.405 31.823 0.118 0.000 0.992 184 V HN 0.908 nan 8.190 nan 0.000 0.457 185 H N 2.681 121.868 119.070 0.195 0.000 3.029 185 H HA 0.455 5.011 4.556 0.001 0.000 0.358 185 H C 0.541 175.902 175.328 0.055 0.000 1.129 185 H CA -0.557 55.579 56.048 0.147 0.000 1.230 185 H CB 2.015 31.915 29.762 0.230 0.000 1.827 185 H HN 0.708 nan 8.280 nan 0.000 0.530 186 R N 2.500 122.653 120.500 -0.578 0.000 2.152 186 R HA 0.051 4.392 4.340 0.001 0.000 0.232 186 R C -0.125 175.903 176.300 -0.452 0.000 1.117 186 R CA 1.048 56.897 56.100 -0.419 0.000 0.981 186 R CB 0.204 30.315 30.300 -0.315 0.000 0.870 186 R HN 0.576 nan 8.270 nan 0.000 0.451 187 R N -0.602 119.470 120.500 -0.712 0.000 2.939 187 R HA 0.063 4.404 4.340 0.001 0.000 0.254 187 R C 0.512 176.617 176.300 -0.324 0.000 1.123 187 R CA -0.518 55.345 56.100 -0.395 0.000 1.020 187 R CB 0.660 30.781 30.300 -0.299 0.000 1.206 187 R HN -0.019 nan 8.270 nan 0.000 0.491 188 D N 0.988 121.254 120.400 -0.223 0.000 2.084 188 D HA -0.148 4.492 4.640 0.001 0.000 0.196 188 D C 0.192 176.330 176.300 -0.270 0.000 0.985 188 D CA 1.324 55.213 54.000 -0.186 0.000 0.826 188 D CB 0.237 40.975 40.800 -0.104 0.000 0.978 188 D HN 0.545 nan 8.370 nan 0.000 0.456 189 E N -0.969 119.109 120.200 -0.203 0.000 2.301 189 E HA 0.200 4.551 4.350 0.001 0.000 0.275 189 E C -1.074 175.421 176.600 -0.175 0.000 1.030 189 E CA -0.520 55.804 56.400 -0.127 0.000 0.852 189 E CB 0.531 30.211 29.700 -0.032 0.000 1.060 189 E HN 0.001 nan 8.360 nan 0.000 0.401 190 F N 3.118 123.118 119.950 0.083 0.000 2.415 190 F HA 0.333 4.861 4.527 0.001 0.000 0.348 190 F C 1.490 177.303 175.800 0.021 0.000 1.119 190 F CA -0.835 57.192 58.000 0.045 0.000 1.069 190 F CB 1.352 40.352 39.000 -0.000 0.000 1.124 190 F HN 0.476 nan 8.300 nan 0.000 0.472 191 R N 1.849 122.456 120.500 0.178 0.000 2.377 191 R HA 0.050 4.391 4.340 0.001 0.000 0.207 191 R C 0.458 176.814 176.300 0.093 0.000 1.075 191 R CA 0.189 56.357 56.100 0.113 0.000 1.035 191 R CB -0.345 30.010 30.300 0.092 0.000 0.857 191 R HN 0.651 nan 8.270 nan 0.000 0.475 192 A N 0.092 122.981 122.820 0.114 0.000 2.257 192 A HA 0.278 4.599 4.320 0.001 0.000 0.289 192 A C 0.131 177.743 177.584 0.047 0.000 1.095 192 A CA -0.331 51.741 52.037 0.058 0.000 0.836 192 A CB 0.785 19.798 19.000 0.022 0.000 1.111 192 A HN 0.174 nan 8.150 nan 0.000 0.497 193 S N -0.628 115.084 115.700 0.019 0.000 2.579 193 S HA 0.138 4.609 4.470 0.001 0.000 0.275 193 S C 0.698 175.300 174.600 0.004 0.000 1.345 193 S CA -0.359 57.848 58.200 0.012 0.000 1.031 193 S CB 0.272 63.473 63.200 0.002 0.000 0.892 193 S HN 0.483 nan 8.310 nan 0.000 0.529 194 K N 3.361 123.764 120.400 0.005 0.000 2.505 194 K HA 0.191 4.512 4.320 0.001 0.000 0.192 194 K C 0.814 177.408 176.600 -0.009 0.000 1.025 194 K CA 0.110 56.396 56.287 -0.002 0.000 1.086 194 K CB -0.108 32.394 32.500 0.004 0.000 0.840 194 K HN 0.538 nan 8.250 nan 0.000 0.514 195 I N 0.037 120.602 120.570 -0.008 0.000 3.300 195 I HA -0.011 4.159 4.170 0.001 0.000 0.279 195 I C 1.779 177.890 176.117 -0.011 0.000 1.172 195 I CA 0.456 61.751 61.300 -0.009 0.000 1.431 195 I CB -0.117 37.880 38.000 -0.006 0.000 1.240 195 I HN 0.030 nan 8.210 nan 0.000 0.453 196 M N 0.359 119.952 119.600 -0.013 0.000 2.080 196 M HA -0.198 4.283 4.480 0.001 0.000 0.260 196 M C 2.431 178.717 176.300 -0.023 0.000 1.068 196 M CA 1.713 57.003 55.300 -0.016 0.000 1.109 196 M CB -1.188 31.400 32.600 -0.019 0.000 1.342 196 M HN 0.160 nan 8.290 nan 0.000 0.405 197 L N 0.049 121.247 121.223 -0.042 0.000 1.990 197 L HA -0.295 4.046 4.340 0.001 0.000 0.213 197 L C 2.160 179.012 176.870 -0.031 0.000 1.072 197 L CA 1.547 56.344 54.840 -0.071 0.000 0.755 197 L CB -0.637 41.351 42.059 -0.119 0.000 0.889 197 L HN 0.261 nan 8.230 nan 0.000 0.432 198 D N -0.458 119.924 120.400 -0.029 0.000 2.133 198 D HA -0.224 4.417 4.640 0.001 0.000 0.192 198 D C 2.309 178.610 176.300 0.002 0.000 1.001 198 D CA 1.315 55.304 54.000 -0.017 0.000 0.844 198 D CB -0.068 40.724 40.800 -0.014 0.000 0.944 198 D HN 0.074 nan 8.370 nan 0.000 0.447 199 R N 0.246 120.748 120.500 0.003 0.000 2.115 199 R HA 0.111 4.451 4.340 0.001 0.000 0.230 199 R C 2.097 178.407 176.300 0.017 0.000 1.111 199 R CA 1.104 57.208 56.100 0.006 0.000 0.976 199 R CB -0.519 29.781 30.300 -0.001 0.000 0.870 199 R HN 0.142 nan 8.270 nan 0.000 0.445 200 A N 0.394 123.235 122.820 0.034 0.000 1.930 200 A HA -0.124 4.196 4.320 0.001 0.000 0.217 200 A C 1.997 179.675 177.584 0.157 0.000 1.175 200 A CA 1.233 53.304 52.037 0.057 0.000 0.627 200 A CB -0.287 18.760 19.000 0.078 0.000 0.815 200 A HN 0.187 nan 8.150 nan 0.000 0.443 201 R N -0.245 120.373 120.500 0.196 0.000 2.115 201 R HA -0.043 4.298 4.340 0.001 0.000 0.230 201 R C 1.436 177.798 176.300 0.103 0.000 1.111 201 R CA 1.222 57.444 56.100 0.202 0.000 0.976 201 R CB -0.236 30.087 30.300 0.038 0.000 0.870 201 R HN 0.509 nan 8.270 nan 0.000 0.445 202 N N 0.884 119.615 118.700 0.052 0.000 2.459 202 N HA -0.105 4.636 4.740 0.001 0.000 0.181 202 N C 0.262 175.781 175.510 0.016 0.000 1.046 202 N CA 0.377 53.442 53.050 0.026 0.000 0.904 202 N CB -0.175 38.318 38.487 0.010 0.000 0.964 202 N HN 0.151 nan 8.380 nan 0.000 0.444 203 N N 2.245 120.954 118.700 0.014 0.000 2.442 203 N HA -0.028 4.712 4.740 0.001 0.000 0.265 203 N C 0.317 175.821 175.510 -0.009 0.000 1.138 203 N CA 0.118 53.161 53.050 -0.011 0.000 0.956 203 N CB 0.774 39.242 38.487 -0.032 0.000 1.067 203 N HN 0.030 nan 8.380 nan 0.000 0.474 204 D N 3.330 123.721 120.400 -0.015 0.000 2.182 204 D HA -0.160 4.481 4.640 0.001 0.000 0.201 204 D C 0.661 176.951 176.300 -0.017 0.000 0.986 204 D CA 1.432 55.425 54.000 -0.010 0.000 0.847 204 D CB 0.416 41.206 40.800 -0.017 0.000 0.942 204 D HN 0.601 nan 8.370 nan 0.000 0.467 205 K N -0.068 120.312 120.400 -0.034 0.000 2.444 205 K HA 0.111 4.432 4.320 0.001 0.000 0.193 205 K C 0.571 177.134 176.600 -0.061 0.000 1.024 205 K CA 0.075 56.337 56.287 -0.042 0.000 1.077 205 K CB 0.906 33.375 32.500 -0.051 0.000 0.833 205 K HN 0.060 nan 8.250 nan 0.000 0.517 206 I N 2.828 123.354 120.570 -0.074 0.000 2.312 206 I HA 0.131 4.301 4.170 0.001 0.000 0.291 206 I C -0.241 175.797 176.117 -0.132 0.000 1.031 206 I CA -0.140 61.068 61.300 -0.153 0.000 1.293 206 I CB 0.895 38.777 38.000 -0.196 0.000 1.403 206 I HN 0.044 nan 8.210 nan 0.000 0.484 207 R N 6.055 126.460 120.500 -0.159 0.000 2.494 207 R HA 0.546 4.887 4.340 0.001 0.000 0.305 207 R C -1.133 175.091 176.300 -0.126 0.000 0.959 207 R CA -0.676 55.391 56.100 -0.054 0.000 0.864 207 R CB 1.803 32.101 30.300 -0.003 0.000 1.159 207 R HN 0.235 nan 8.270 nan 0.000 0.446 208 F N 2.067 122.048 119.950 0.051 0.000 2.379 208 F HA 0.327 4.854 4.527 0.001 0.000 0.332 208 F C 0.354 176.227 175.800 0.121 0.000 1.096 208 F CA -0.720 57.343 58.000 0.106 0.000 1.105 208 F CB 1.126 40.210 39.000 0.140 0.000 1.189 208 F HN 0.120 nan 8.300 nan 0.000 0.515 209 L N 3.879 125.310 121.223 0.347 0.000 2.490 209 L HA 0.273 4.614 4.340 0.001 0.000 0.256 209 L C -0.332 176.724 176.870 0.311 0.000 1.089 209 L CA -0.234 54.751 54.840 0.241 0.000 0.916 209 L CB 0.459 42.576 42.059 0.097 0.000 1.188 209 L HN 0.764 nan 8.230 nan 0.000 0.476 210 T N -0.625 114.112 114.554 0.305 0.000 2.899 210 T HA 0.359 4.710 4.350 0.001 0.000 0.284 210 T C 0.776 175.553 174.700 0.129 0.000 1.004 210 T CA -0.476 61.740 62.100 0.195 0.000 1.043 210 T CB 1.187 70.126 68.868 0.117 0.000 1.013 210 T HN 0.542 nan 8.240 nan 0.000 0.518 211 N N 1.320 120.003 118.700 -0.027 0.000 2.740 211 N HA -0.174 4.567 4.740 0.001 0.000 0.248 211 N C -0.938 174.466 175.510 -0.177 0.000 1.062 211 N CA 0.656 53.638 53.050 -0.115 0.000 0.704 211 N CB -1.204 37.212 38.487 -0.117 0.000 0.968 211 N HN 0.732 nan 8.380 nan 0.000 0.547 212 H N -0.174 118.867 119.070 -0.048 0.000 2.840 212 H HA 0.240 4.796 4.556 0.001 0.000 0.340 212 H C -0.409 174.906 175.328 -0.023 0.000 1.004 212 H CA -0.124 55.914 56.048 -0.017 0.000 1.288 212 H CB 1.913 31.688 29.762 0.021 0.000 1.607 212 H HN -0.082 nan 8.280 nan 0.000 0.522 213 T N 2.781 117.378 114.554 0.071 0.000 2.907 213 T HA 0.313 4.663 4.350 0.001 0.000 0.284 213 T C 0.269 175.019 174.700 0.083 0.000 1.004 213 T CA -0.503 61.626 62.100 0.048 0.000 1.063 213 T CB 1.010 69.878 68.868 0.001 0.000 0.992 213 T HN 0.171 nan 8.240 nan 0.000 0.483 214 V N 3.870 123.824 119.914 0.067 0.000 2.785 214 V HA 0.351 4.472 4.120 0.001 0.000 0.300 214 V C 0.917 177.038 176.094 0.045 0.000 1.062 214 V CA -0.074 62.262 62.300 0.060 0.000 1.029 214 V CB 1.630 33.487 31.823 0.057 0.000 1.024 214 V HN 0.727 nan 8.190 nan 0.000 0.477 215 V N 1.990 121.927 119.914 0.039 0.000 3.359 215 V HA 0.739 4.860 4.120 0.001 0.000 0.270 215 V C 0.306 176.414 176.094 0.023 0.000 1.583 215 V CA 0.968 63.285 62.300 0.029 0.000 1.019 215 V CB 0.646 32.487 31.823 0.029 0.000 0.831 215 V HN 1.075 nan 8.190 nan 0.000 0.426 216 A N -0.731 122.103 122.820 0.023 0.000 2.586 216 A HA 0.748 5.069 4.320 0.001 0.000 0.290 216 A C -1.832 175.762 177.584 0.017 0.000 1.086 216 A CA -0.229 51.818 52.037 0.017 0.000 0.665 216 A CB 1.934 20.942 19.000 0.013 0.000 1.279 216 A HN 0.362 nan 8.150 nan 0.000 0.423 217 V N 2.278 122.199 119.914 0.011 0.000 2.409 217 V HA 0.373 4.494 4.120 0.001 0.000 0.290 217 V C -1.202 174.897 176.094 0.009 0.000 1.017 217 V CA -0.749 61.558 62.300 0.011 0.000 0.841 217 V CB 1.402 33.229 31.823 0.007 0.000 1.003 217 V HN 0.833 nan 8.190 nan 0.000 0.426 218 D N 3.320 123.728 120.400 0.013 0.000 2.304 218 D HA 0.668 5.309 4.640 0.001 0.000 0.247 218 D C 0.562 176.869 176.300 0.013 0.000 1.089 218 D CA 0.909 54.916 54.000 0.012 0.000 0.910 218 D CB 1.843 42.652 40.800 0.014 0.000 1.199 218 D HN 1.015 nan 8.370 nan 0.000 0.426 219 G N 1.078 109.884 108.800 0.009 0.000 2.453 219 G HA2 -0.046 3.914 3.960 0.001 0.000 0.665 219 G HA3 -0.046 3.914 3.960 0.001 0.000 0.665 219 G C 0.001 174.903 174.900 0.002 0.000 1.411 219 G CA -0.516 44.590 45.100 0.009 0.000 0.889 219 G HN 0.377 nan 8.290 nan 0.000 0.651 220 D N -0.437 119.963 120.400 0.000 0.000 2.468 220 D HA 0.073 4.714 4.640 0.001 0.000 0.243 220 D C 2.347 178.642 176.300 -0.009 0.000 0.994 220 D CA 1.848 55.845 54.000 -0.005 0.000 0.932 220 D CB 0.404 41.201 40.800 -0.005 0.000 1.078 220 D HN 0.377 nan 8.370 nan 0.000 0.473 221 T N -1.258 113.292 114.554 -0.008 0.000 3.037 221 T HA 0.157 4.507 4.350 0.001 0.000 0.251 221 T C 0.681 175.374 174.700 -0.012 0.000 1.079 221 T CA 0.264 62.355 62.100 -0.014 0.000 1.067 221 T CB 0.787 69.646 68.868 -0.015 0.000 0.948 221 T HN 0.024 nan 8.240 nan 0.000 0.496 222 T N 0.971 115.525 114.554 0.001 0.000 2.932 222 T HA 0.423 4.774 4.350 0.001 0.000 0.318 222 T C -1.183 173.535 174.700 0.031 0.000 1.265 222 T CA -0.557 61.553 62.100 0.015 0.000 1.036 222 T CB 1.583 70.460 68.868 0.015 0.000 1.209 222 T HN -0.161 nan 8.240 nan 0.000 0.484 223 V N 4.501 124.448 119.914 0.055 0.000 2.493 223 V HA 0.204 4.325 4.120 0.001 0.000 0.292 223 V C 1.850 177.979 176.094 0.058 0.000 1.016 223 V CA 1.243 63.577 62.300 0.056 0.000 1.097 223 V CB 0.759 32.626 31.823 0.073 0.000 0.947 223 V HN 1.127 nan 8.190 nan 0.000 0.479 224 T N 1.329 115.907 114.554 0.040 0.000 3.000 224 T HA 0.418 4.769 4.350 0.001 0.000 0.248 224 T C 0.650 175.371 174.700 0.034 0.000 1.034 224 T CA 0.511 62.633 62.100 0.037 0.000 1.060 224 T CB 0.630 69.513 68.868 0.026 0.000 0.983 224 T HN 0.955 nan 8.240 nan 0.000 0.482 225 G N 0.684 109.502 108.800 0.030 0.000 2.660 225 G HA2 0.576 4.537 3.960 0.001 0.000 0.290 225 G HA3 0.576 4.537 3.960 0.001 0.000 0.290 225 G C -2.423 172.490 174.900 0.022 0.000 1.432 225 G CA -0.805 44.310 45.100 0.025 0.000 0.807 225 G HN 0.322 nan 8.290 nan 0.000 0.485 226 L N 0.988 122.222 121.223 0.019 0.000 2.377 226 L HA 0.574 4.915 4.340 0.001 0.000 0.270 226 L C 0.157 177.037 176.870 0.016 0.000 0.991 226 L CA -1.033 53.818 54.840 0.019 0.000 0.851 226 L CB 1.276 43.346 42.059 0.020 0.000 1.218 226 L HN 0.432 nan 8.230 nan 0.000 0.420 227 R N 4.104 124.616 120.500 0.020 0.000 2.402 227 R HA 0.262 4.602 4.340 0.001 0.000 0.331 227 R C -0.361 175.959 176.300 0.033 0.000 1.040 227 R CA -0.004 56.110 56.100 0.023 0.000 0.980 227 R CB 0.102 30.416 30.300 0.023 0.000 0.967 227 R HN 0.559 nan 8.270 nan 0.000 0.440 228 V N 0.329 120.262 119.914 0.033 0.000 3.036 228 V HA 0.794 4.915 4.120 0.001 0.000 0.308 228 V C 0.945 177.107 176.094 0.113 0.000 1.070 228 V CA -0.752 61.587 62.300 0.065 0.000 1.056 228 V CB 1.174 32.996 31.823 -0.002 0.000 1.084 228 V HN 0.779 nan 8.190 nan 0.000 0.471 229 R N 0.627 121.239 120.500 0.187 0.000 3.412 229 R HA 0.528 4.869 4.340 0.001 0.000 0.216 229 R C 0.108 176.478 176.300 0.117 0.000 1.677 229 R CA -0.034 56.142 56.100 0.127 0.000 0.931 229 R CB -1.031 29.307 30.300 0.063 0.000 2.019 229 R HN 0.972 nan 8.270 nan 0.000 0.537 230 D N 0.248 120.642 120.400 -0.010 0.000 2.923 230 D HA -0.076 4.565 4.640 0.001 0.000 0.220 230 D C -0.253 175.813 176.300 -0.389 0.000 1.099 230 D CA 1.497 55.425 54.000 -0.119 0.000 0.807 230 D CB 0.390 41.127 40.800 -0.106 0.000 1.155 230 D HN 0.485 nan 8.370 nan 0.000 0.524 231 T N 5.112 119.434 114.554 -0.387 0.000 3.471 231 T HA 0.124 4.475 4.350 0.001 0.000 0.355 231 T C 0.974 175.504 174.700 -0.283 0.000 1.775 231 T CA 0.041 61.778 62.100 -0.605 0.000 1.305 231 T CB -0.720 68.043 68.868 -0.174 0.000 1.171 231 T HN 0.573 nan 8.240 nan 0.000 0.776 232 N N 1.589 120.127 118.700 -0.271 0.000 3.401 232 N HA -0.261 4.480 4.740 0.001 0.000 0.217 232 N C 1.101 176.548 175.510 -0.106 0.000 0.158 232 N CA 2.955 55.913 53.050 -0.152 0.000 3.479 232 N CB -1.259 37.161 38.487 -0.111 0.000 1.108 232 N HN 0.548 nan 8.380 nan 0.000 0.294 233 T N 0.959 115.463 114.554 -0.083 0.000 3.046 233 T HA 0.315 4.666 4.350 0.001 0.000 0.242 233 T C 1.072 175.743 174.700 -0.047 0.000 1.018 233 T CA 0.739 62.806 62.100 -0.054 0.000 1.131 233 T CB -0.069 68.778 68.868 -0.036 0.000 0.904 233 T HN 0.608 nan 8.240 nan 0.000 0.459 234 G N 1.172 109.944 108.800 -0.047 0.000 2.481 234 G HA2 0.553 4.513 3.960 0.001 0.000 0.251 234 G HA3 0.553 4.513 3.960 0.001 0.000 0.251 234 G C -0.431 174.455 174.900 -0.023 0.000 1.492 234 G CA 0.206 45.293 45.100 -0.021 0.000 1.060 234 G HN 0.693 nan 8.290 nan 0.000 0.553 235 A N -1.549 121.277 122.820 0.009 0.000 2.581 235 A HA 0.607 4.928 4.320 0.001 0.000 0.294 235 A C -0.429 177.187 177.584 0.054 0.000 1.035 235 A CA 0.435 52.486 52.037 0.023 0.000 0.684 235 A CB 0.435 19.439 19.000 0.007 0.000 1.282 235 A HN 2.245 nan 8.150 nan 0.000 0.417 236 E N -0.294 119.949 120.200 0.070 0.000 7.832 236 E HA 0.181 4.532 4.350 0.001 0.000 0.464 236 E C -0.492 176.150 176.600 0.070 0.000 0.594 236 E CA 0.529 56.967 56.400 0.063 0.000 1.043 236 E CB -1.638 28.084 29.700 0.038 0.000 0.978 236 E HN 2.585 nan 8.360 nan 0.000 0.263 237 T N -0.435 114.148 114.554 0.049 0.000 2.752 237 T HA 0.461 4.812 4.350 0.001 0.000 0.309 237 T C -0.996 173.710 174.700 0.011 0.000 1.863 237 T CA -0.509 61.607 62.100 0.027 0.000 1.000 237 T CB 1.287 70.163 68.868 0.014 0.000 1.902 237 T HN 1.003 nan 8.240 nan 0.000 0.519 238 T N 1.691 116.245 114.554 -0.000 0.000 3.066 238 T HA 0.489 4.840 4.350 0.001 0.000 0.318 238 T C -0.302 174.394 174.700 -0.006 0.000 0.979 238 T CA -0.753 61.347 62.100 0.001 0.000 1.025 238 T CB 0.778 69.651 68.868 0.009 0.000 1.002 238 T HN 0.694 nan 8.240 nan 0.000 0.453 239 L N 5.474 126.690 121.223 -0.012 0.000 2.369 239 L HA 0.262 4.603 4.340 0.001 0.000 0.279 239 L C -1.646 175.228 176.870 0.007 0.000 1.108 239 L CA -1.833 53.002 54.840 -0.009 0.000 0.852 239 L CB 0.874 42.924 42.059 -0.014 0.000 1.169 239 L HN 0.359 nan 8.230 nan 0.000 0.452 240 P HA 0.082 nan 4.420 nan 0.000 0.244 240 P C -0.609 176.709 177.300 0.029 0.000 1.769 240 P CA -0.032 63.080 63.100 0.020 0.000 1.102 240 P CB 0.007 31.718 31.700 0.019 0.000 1.937 241 V N 1.145 121.079 119.914 0.033 0.000 2.732 241 V HA 0.527 4.647 4.120 0.001 0.000 0.310 241 V C 1.373 177.506 176.094 0.065 0.000 1.053 241 V CA -0.499 61.829 62.300 0.046 0.000 0.957 241 V CB 1.354 33.198 31.823 0.035 0.000 1.018 241 V HN 0.362 nan 8.190 nan 0.000 0.452 242 T N -1.780 112.834 114.554 0.100 0.000 3.228 242 T HA 0.595 4.946 4.350 0.001 0.000 0.278 242 T C 0.377 175.220 174.700 0.237 0.000 1.014 242 T CA 0.248 62.434 62.100 0.143 0.000 0.904 242 T CB -0.224 68.732 68.868 0.147 0.000 1.110 242 T HN 1.562 nan 8.240 nan 0.000 0.541 243 G N 0.274 109.160 108.800 0.142 0.000 2.405 243 G HA2 0.474 4.435 3.960 0.001 0.000 0.312 243 G HA3 0.474 4.435 3.960 0.001 0.000 0.312 243 G C -1.766 173.048 174.900 -0.143 0.000 1.579 243 G CA -0.567 44.551 45.100 0.031 0.000 0.933 243 G HN 0.249 nan 8.290 nan 0.000 0.628 244 V N 2.697 122.504 119.914 -0.179 0.000 2.376 244 V HA 0.473 4.594 4.120 0.001 0.000 0.287 244 V C -0.777 175.205 176.094 -0.188 0.000 1.015 244 V CA -0.655 61.584 62.300 -0.102 0.000 0.834 244 V CB 1.024 32.829 31.823 -0.031 0.000 1.001 244 V HN 0.600 nan 8.190 nan 0.000 0.428 245 F N 3.914 123.793 119.950 -0.119 0.000 2.390 245 F HA 0.390 4.918 4.527 0.001 0.000 0.361 245 F C 0.385 176.175 175.800 -0.018 0.000 1.124 245 F CA -0.191 57.769 58.000 -0.068 0.000 1.149 245 F CB 1.622 40.567 39.000 -0.092 0.000 1.160 245 F HN 0.292 nan 8.300 nan 0.000 0.501 246 V N 4.493 124.481 119.914 0.124 0.000 2.530 246 V HA 0.616 4.737 4.120 0.001 0.000 0.282 246 V C 0.234 176.361 176.094 0.055 0.000 1.048 246 V CA -0.028 62.321 62.300 0.082 0.000 0.997 246 V CB 1.049 32.911 31.823 0.066 0.000 0.987 246 V HN 0.852 nan 8.190 nan 0.000 0.477 247 A N 6.619 129.459 122.820 0.033 0.000 2.674 247 A HA 0.439 4.760 4.320 0.001 0.000 0.286 247 A C 0.864 178.435 177.584 -0.020 0.000 0.980 247 A CA -0.277 51.766 52.037 0.010 0.000 1.028 247 A CB -0.015 19.007 19.000 0.037 0.000 1.199 247 A HN 0.792 nan 8.150 nan 0.000 0.499 248 I N 0.052 120.583 120.570 -0.066 0.000 3.291 248 I HA 0.190 4.361 4.170 0.001 0.000 0.279 248 I C 1.392 177.460 176.117 -0.082 0.000 1.294 248 I CA 1.262 62.532 61.300 -0.051 0.000 1.428 248 I CB -0.115 37.852 38.000 -0.056 0.000 1.070 248 I HN 0.599 nan 8.210 nan 0.000 0.478 249 G N 0.224 108.932 108.800 -0.153 0.000 2.422 249 G HA2 -0.101 3.860 3.960 0.001 0.000 0.607 249 G HA3 -0.101 3.860 3.960 0.001 0.000 0.607 249 G C -1.047 173.640 174.900 -0.355 0.000 1.270 249 G CA -0.871 44.172 45.100 -0.096 0.000 0.992 249 G HN 0.306 nan 8.290 nan 0.000 0.499 250 H N -0.052 119.029 119.070 0.020 0.000 2.865 250 H HA 0.674 5.231 4.556 0.001 0.000 0.372 250 H C -0.617 174.689 175.328 -0.037 0.000 1.173 250 H CA -0.632 55.414 56.048 -0.002 0.000 1.147 250 H CB 2.008 31.813 29.762 0.072 0.000 1.805 250 H HN 0.480 nan 8.280 nan 0.000 0.553 251 E N 3.125 123.334 120.200 0.016 0.000 2.207 251 E HA 0.214 4.565 4.350 0.001 0.000 0.250 251 E C -2.668 173.845 176.600 -0.144 0.000 0.890 251 E CA -2.011 54.334 56.400 -0.092 0.000 0.749 251 E CB 1.821 31.480 29.700 -0.069 0.000 1.193 251 E HN 0.359 nan 8.360 nan 0.000 0.423 252 P HA 0.083 nan 4.420 nan 0.000 0.280 252 P C -0.464 176.720 177.300 -0.194 0.000 1.244 252 P CA -0.481 62.430 63.100 -0.316 0.000 0.784 252 P CB 0.650 31.920 31.700 -0.718 0.000 0.913 253 R N 1.447 121.882 120.500 -0.107 0.000 3.266 253 R HA 0.188 4.528 4.340 0.001 0.000 0.224 253 R C 0.481 176.740 176.300 -0.067 0.000 1.525 253 R CA -0.192 55.864 56.100 -0.072 0.000 1.364 253 R CB -0.855 29.420 30.300 -0.041 0.000 1.276 253 R HN 0.472 nan 8.270 nan 0.000 0.660 254 S N -0.429 115.221 115.700 -0.084 0.000 2.554 254 S HA 0.063 4.534 4.470 0.001 0.000 0.226 254 S C 1.649 176.217 174.600 -0.053 0.000 0.980 254 S CA -0.008 58.152 58.200 -0.067 0.000 0.939 254 S CB 0.694 63.845 63.200 -0.081 0.000 0.832 254 S HN 0.530 nan 8.310 nan 0.000 0.486 255 G N 2.571 111.340 108.800 -0.051 0.000 2.450 255 G HA2 -0.090 3.871 3.960 0.001 0.000 0.220 255 G HA3 -0.090 3.871 3.960 0.001 0.000 0.220 255 G C 1.247 176.128 174.900 -0.033 0.000 1.130 255 G CA 0.841 45.917 45.100 -0.040 0.000 0.760 255 G HN 0.534 nan 8.290 nan 0.000 0.557 256 L N -0.287 120.915 121.223 -0.034 0.000 2.201 256 L HA 0.040 4.381 4.340 0.001 0.000 0.212 256 L C 2.276 179.127 176.870 -0.032 0.000 1.105 256 L CA 0.336 55.157 54.840 -0.032 0.000 0.775 256 L CB 0.058 42.096 42.059 -0.034 0.000 0.913 256 L HN 0.124 nan 8.230 nan 0.000 0.440 257 V N -1.040 118.853 119.914 -0.036 0.000 3.477 257 V HA 0.051 4.172 4.120 0.001 0.000 0.297 257 V C 1.894 177.966 176.094 -0.037 0.000 1.433 257 V CA 0.088 62.362 62.300 -0.043 0.000 1.052 257 V CB 0.260 32.052 31.823 -0.051 0.000 0.895 257 V HN 0.341 nan 8.190 nan 0.000 0.438 258 R N 0.386 120.868 120.500 -0.030 0.000 2.325 258 R HA 0.038 4.379 4.340 0.001 0.000 0.214 258 R C 1.094 177.387 176.300 -0.011 0.000 0.961 258 R CA 0.684 56.769 56.100 -0.025 0.000 1.086 258 R CB 0.289 30.570 30.300 -0.031 0.000 1.037 258 R HN 0.361 nan 8.270 nan 0.000 0.493 259 E N -0.806 119.392 120.200 -0.002 0.000 2.465 259 E HA 0.123 4.474 4.350 0.001 0.000 0.209 259 E C 0.952 177.578 176.600 0.043 0.000 0.951 259 E CA 0.636 57.046 56.400 0.016 0.000 0.997 259 E CB 1.189 30.901 29.700 0.020 0.000 1.025 259 E HN 0.392 nan 8.360 nan 0.000 0.500 260 A N 0.465 123.304 122.820 0.032 0.000 2.035 260 A HA 0.306 4.627 4.320 0.001 0.000 0.208 260 A C 1.130 178.704 177.584 -0.016 0.000 1.206 260 A CA 0.240 52.310 52.037 0.054 0.000 0.773 260 A CB 0.543 19.505 19.000 -0.063 0.000 0.878 260 A HN 0.039 nan 8.150 nan 0.000 0.469 261 I N 0.494 121.038 120.570 -0.044 0.000 2.740 261 I HA 0.264 4.434 4.170 0.001 0.000 0.303 261 I C -1.317 174.779 176.117 -0.034 0.000 1.044 261 I CA -1.009 60.254 61.300 -0.062 0.000 1.064 261 I CB 2.043 39.986 38.000 -0.095 0.000 1.249 261 I HN 0.017 nan 8.210 nan 0.000 0.433 262 D N 4.398 124.779 120.400 -0.032 0.000 2.390 262 D HA 0.331 4.971 4.640 0.001 0.000 0.249 262 D C -0.397 175.897 176.300 -0.009 0.000 1.144 262 D CA 0.235 54.225 54.000 -0.016 0.000 0.880 262 D CB 1.364 42.155 40.800 -0.015 0.000 1.182 262 D HN 0.247 nan 8.370 nan 0.000 0.451 263 V N -0.825 119.090 119.914 0.002 0.000 3.040 263 V HA 0.565 4.686 4.120 0.001 0.000 0.312 263 V C -0.290 175.824 176.094 0.032 0.000 1.115 263 V CA -1.182 61.129 62.300 0.019 0.000 0.998 263 V CB 2.131 33.958 31.823 0.005 0.000 1.042 263 V HN 0.423 nan 8.190 nan 0.000 0.433 264 D N 2.218 122.658 120.400 0.066 0.000 2.398 264 D HA 0.385 5.026 4.640 0.001 0.000 0.247 264 D C -1.882 174.456 176.300 0.063 0.000 1.227 264 D CA -1.687 52.353 54.000 0.067 0.000 0.980 264 D CB 0.279 41.130 40.800 0.086 0.000 1.106 264 D HN 0.335 nan 8.370 nan 0.000 0.493 265 P HA -0.100 nan 4.420 nan 0.000 0.216 265 P C 0.514 177.841 177.300 0.046 0.000 1.150 265 P CA 1.146 64.271 63.100 0.041 0.000 0.837 265 P CB 0.088 31.810 31.700 0.036 0.000 0.786 266 D N -1.941 118.515 120.400 0.093 0.000 2.363 266 D HA 0.049 4.689 4.640 0.001 0.000 0.220 266 D C 1.527 177.804 176.300 -0.038 0.000 0.994 266 D CA 1.321 55.372 54.000 0.085 0.000 0.890 266 D CB -0.133 40.804 40.800 0.229 0.000 0.906 266 D HN 0.231 nan 8.370 nan 0.000 0.530 267 G N 0.104 108.891 108.800 -0.020 0.000 2.184 267 G HA2 -0.242 3.719 3.960 0.001 0.000 0.206 267 G HA3 -0.242 3.719 3.960 0.001 0.000 0.206 267 G C -0.127 174.690 174.900 -0.139 0.000 0.995 267 G CA -0.549 44.486 45.100 -0.108 0.000 0.651 267 G HN 0.251 nan 8.290 nan 0.000 0.511 268 Y N 0.522 120.811 120.300 -0.018 0.000 2.359 268 Y HA 0.456 5.006 4.550 0.001 0.000 0.330 268 Y C 1.256 177.140 175.900 -0.027 0.000 1.143 268 Y CA -0.544 57.542 58.100 -0.024 0.000 1.318 268 Y CB 1.290 39.731 38.460 -0.031 0.000 1.234 268 Y HN 0.030 nan 8.280 nan 0.000 0.522 269 V N 5.824 125.806 119.914 0.113 0.000 2.529 269 V HA -0.045 4.076 4.120 0.001 0.000 0.292 269 V C 0.242 176.364 176.094 0.046 0.000 1.028 269 V CA -0.246 62.082 62.300 0.047 0.000 1.074 269 V CB -0.142 31.691 31.823 0.017 0.000 0.958 269 V HN 0.529 nan 8.190 nan 0.000 0.481 270 L N 6.386 127.620 121.223 0.019 0.000 2.371 270 L HA 0.563 4.904 4.340 0.001 0.000 0.272 270 L C -0.059 176.803 176.870 -0.012 0.000 1.124 270 L CA -0.313 54.530 54.840 0.004 0.000 0.816 270 L CB 1.321 43.379 42.059 -0.001 0.000 1.129 270 L HN 0.594 nan 8.230 nan 0.000 0.448 271 V N 0.272 120.179 119.914 -0.010 0.000 2.769 271 V HA 0.441 4.562 4.120 0.001 0.000 0.312 271 V C -0.414 175.673 176.094 -0.011 0.000 1.061 271 V CA -1.018 61.273 62.300 -0.014 0.000 0.931 271 V CB 1.590 33.416 31.823 0.005 0.000 1.010 271 V HN 0.776 nan 8.190 nan 0.000 0.433 272 Q N 1.962 121.753 119.800 -0.014 0.000 2.286 272 Q HA 0.482 4.823 4.340 0.001 0.000 0.267 272 Q C 1.059 177.063 176.000 0.008 0.000 1.028 272 Q CA 1.380 57.179 55.803 -0.007 0.000 0.901 272 Q CB 0.485 29.216 28.738 -0.013 0.000 1.183 272 Q HN 1.657 nan 8.270 nan 0.000 0.392 273 G N 3.562 112.366 108.800 0.006 0.000 2.611 273 G HA2 -0.388 3.573 3.960 0.001 0.000 0.301 273 G HA3 -0.388 3.573 3.960 0.001 0.000 0.301 273 G C 0.137 175.045 174.900 0.013 0.000 1.233 273 G CA 0.299 45.406 45.100 0.011 0.000 0.993 273 G HN 0.739 nan 8.290 nan 0.000 0.553 274 R N 1.614 122.124 120.500 0.017 0.000 2.721 274 R HA 0.365 4.706 4.340 0.001 0.000 0.296 274 R C 1.016 177.330 176.300 0.023 0.000 1.174 274 R CA 0.727 56.838 56.100 0.019 0.000 1.129 274 R CB -0.106 30.205 30.300 0.017 0.000 1.316 274 R HN 0.800 nan 8.270 nan 0.000 0.571 275 T N -4.352 110.220 114.554 0.031 0.000 2.762 275 T HA 0.168 4.519 4.350 0.001 0.000 0.272 275 T C 1.221 175.954 174.700 0.055 0.000 0.982 275 T CA -0.435 61.692 62.100 0.045 0.000 1.013 275 T CB 1.702 70.609 68.868 0.065 0.000 1.309 275 T HN 0.041 nan 8.240 nan 0.000 0.572 276 T N -1.479 113.132 114.554 0.095 0.000 3.086 276 T HA 0.236 4.586 4.350 0.001 0.000 0.250 276 T C 0.800 175.608 174.700 0.180 0.000 1.074 276 T CA 0.053 62.230 62.100 0.129 0.000 0.988 276 T CB -0.678 68.273 68.868 0.139 0.000 0.988 276 T HN 0.793 nan 8.240 nan 0.000 0.530 277 S N 2.783 118.569 115.700 0.144 0.000 2.505 277 S HA 0.410 4.880 4.470 0.001 0.000 0.276 277 S C 0.801 175.303 174.600 -0.163 0.000 1.274 277 S CA -0.484 57.661 58.200 -0.091 0.000 1.053 277 S CB 0.759 63.891 63.200 -0.114 0.000 0.919 277 S HN 0.620 nan 8.310 nan 0.000 0.490 278 T N 0.101 114.490 114.554 -0.275 0.000 3.092 278 T HA 0.183 4.534 4.350 0.001 0.000 0.374 278 T C 1.331 175.917 174.700 -0.189 0.000 1.190 278 T CA 0.074 62.057 62.100 -0.194 0.000 1.021 278 T CB -0.426 68.316 68.868 -0.209 0.000 1.556 278 T HN 0.923 nan 8.240 nan 0.000 0.540 279 S N -0.831 114.779 115.700 -0.149 0.000 2.634 279 S HA 0.331 4.802 4.470 0.001 0.000 0.221 279 S C 0.201 174.722 174.600 -0.132 0.000 0.952 279 S CA -0.674 57.459 58.200 -0.112 0.000 0.930 279 S CB -0.743 62.419 63.200 -0.064 0.000 0.780 279 S HN 0.526 nan 8.310 nan 0.000 0.498 280 L N 1.898 122.990 121.223 -0.218 0.000 2.381 280 L HA 0.523 4.863 4.340 0.001 0.000 0.274 280 L C -2.848 173.809 176.870 -0.356 0.000 0.988 280 L CA -2.679 52.020 54.840 -0.235 0.000 0.824 280 L CB 2.255 44.144 42.059 -0.284 0.000 1.263 280 L HN -0.081 nan 8.230 nan 0.000 0.410 281 P HA 0.080 nan 4.420 nan 0.000 0.264 281 P C 0.764 177.647 177.300 -0.695 0.000 1.193 281 P CA 0.649 63.554 63.100 -0.324 0.000 0.763 281 P CB 0.755 32.514 31.700 0.099 0.000 0.810 282 G N 1.401 109.174 108.800 -1.711 0.000 2.179 282 G HA2 -0.195 3.766 3.960 0.001 0.000 0.260 282 G HA3 -0.195 3.766 3.960 0.001 0.000 0.260 282 G C -0.065 174.226 174.900 -1.015 0.000 0.977 282 G CA -0.012 43.943 45.100 -1.908 0.000 0.641 282 G HN 0.529 nan 8.290 nan 0.000 0.533 283 V N 0.630 119.884 119.914 -1.100 0.000 2.417 283 V HA 0.821 4.942 4.120 0.001 0.000 0.291 283 V C -0.276 175.252 176.094 -0.942 0.000 1.024 283 V CA -0.778 61.104 62.300 -0.697 0.000 0.861 283 V CB 1.267 32.834 31.823 -0.428 0.000 0.985 283 V HN 0.227 nan 8.190 nan 0.000 0.436 284 F N 1.963 121.810 119.950 -0.172 0.000 2.577 284 F HA 0.857 5.385 4.527 0.002 0.000 0.318 284 F C 0.248 176.001 175.800 -0.079 0.000 1.065 284 F CA -0.798 57.125 58.000 -0.127 0.000 0.929 284 F CB 2.226 41.157 39.000 -0.115 0.000 1.237 284 F HN 0.562 nan 8.300 nan 0.000 0.468 285 A N 1.503 124.391 122.820 0.114 0.000 2.335 285 A HA 0.932 5.253 4.320 0.001 0.000 0.304 285 A C -1.141 176.479 177.584 0.059 0.000 1.118 285 A CA -0.381 51.690 52.037 0.056 0.000 0.757 285 A CB 0.926 19.936 19.000 0.016 0.000 1.188 285 A HN 1.052 nan 8.150 nan 0.000 0.460 286 A N 1.453 124.300 122.820 0.045 0.000 2.437 286 A HA 1.015 5.336 4.320 0.001 0.000 0.292 286 A C 0.664 178.266 177.584 0.030 0.000 1.173 286 A CA 0.049 52.107 52.037 0.035 0.000 0.785 286 A CB 0.722 19.737 19.000 0.026 0.000 1.351 286 A HN 2.862 nan 8.150 nan 0.000 0.431 287 G N -0.041 108.778 108.800 0.031 0.000 2.645 287 G HA2 -0.160 3.800 3.960 0.001 0.000 0.239 287 G HA3 -0.160 3.800 3.960 0.001 0.000 0.239 287 G C -0.027 174.897 174.900 0.040 0.000 1.331 287 G CA 0.442 45.562 45.100 0.032 0.000 0.890 287 G HN 0.784 nan 8.290 nan 0.000 0.572 288 D N -0.143 120.281 120.400 0.039 0.000 2.348 288 D HA 0.001 4.642 4.640 0.001 0.000 0.216 288 D C 2.473 178.844 176.300 0.118 0.000 0.970 288 D CA 0.830 54.864 54.000 0.056 0.000 0.889 288 D CB -0.028 40.792 40.800 0.033 0.000 0.912 288 D HN 0.368 nan 8.370 nan 0.000 0.524 289 L N 0.217 121.488 121.223 0.080 0.000 2.187 289 L HA -0.166 4.174 4.340 0.001 0.000 0.213 289 L C 1.752 178.719 176.870 0.163 0.000 1.100 289 L CA 1.446 56.334 54.840 0.081 0.000 0.765 289 L CB 0.029 42.105 42.059 0.030 0.000 0.904 289 L HN -0.100 nan 8.230 nan 0.000 0.437 290 V N -2.184 117.807 119.914 0.127 0.000 2.806 290 V HA 0.127 4.248 4.120 0.001 0.000 0.239 290 V C 0.393 176.503 176.094 0.027 0.000 1.113 290 V CA 0.305 62.664 62.300 0.099 0.000 1.137 290 V CB -0.237 31.613 31.823 0.044 0.000 0.865 290 V HN 0.250 nan 8.190 nan 0.000 0.482 291 D N 1.815 122.213 120.400 -0.005 0.000 2.358 291 D HA 0.081 4.722 4.640 0.001 0.000 0.258 291 D C 1.082 177.249 176.300 -0.222 0.000 1.223 291 D CA -0.074 53.861 54.000 -0.107 0.000 0.886 291 D CB 0.620 41.396 40.800 -0.040 0.000 1.120 291 D HN 0.457 nan 8.370 nan 0.000 0.482 292 R N 1.433 121.679 120.500 -0.423 0.000 2.577 292 R HA 0.123 4.463 4.340 0.001 0.000 0.344 292 R C 0.692 176.743 176.300 -0.414 0.000 1.037 292 R CA -0.086 55.678 56.100 -0.559 0.000 1.102 292 R CB -0.039 29.609 30.300 -1.088 0.000 1.313 292 R HN 0.365 nan 8.270 nan 0.000 0.561 293 T N -2.486 111.809 114.554 -0.431 0.000 3.075 293 T HA 0.198 4.549 4.350 0.001 0.000 0.251 293 T C -0.287 174.132 174.700 -0.467 0.000 0.979 293 T CA -0.144 61.658 62.100 -0.496 0.000 1.033 293 T CB -0.069 68.415 68.868 -0.640 0.000 1.104 293 T HN 0.226 nan 8.240 nan 0.000 0.473 294 Y N 1.345 121.583 120.300 -0.104 0.000 2.338 294 Y HA 0.695 5.246 4.550 0.002 0.000 0.328 294 Y C 0.078 175.930 175.900 -0.081 0.000 0.965 294 Y CA -1.364 56.685 58.100 -0.085 0.000 1.208 294 Y CB 1.139 39.564 38.460 -0.057 0.000 1.132 294 Y HN -0.123 nan 8.280 nan 0.000 0.469 295 R N 3.042 123.564 120.500 0.036 0.000 3.785 295 R HA 0.280 4.620 4.340 0.001 0.000 0.255 295 R C -0.466 175.862 176.300 0.046 0.000 1.485 295 R CA -0.463 55.638 56.100 0.001 0.000 1.555 295 R CB 0.283 30.523 30.300 -0.100 0.000 1.362 295 R HN 0.597 nan 8.270 nan 0.000 0.702 296 Q N -0.104 119.745 119.800 0.081 0.000 2.241 296 Q HA 0.393 4.733 4.340 0.001 0.000 0.262 296 Q C 0.731 176.791 176.000 0.100 0.000 1.014 296 Q CA -0.401 55.453 55.803 0.084 0.000 0.885 296 Q CB 1.684 30.464 28.738 0.070 0.000 1.311 296 Q HN 0.360 nan 8.270 nan 0.000 0.461 297 A N 0.869 123.770 122.820 0.135 0.000 1.930 297 A HA -0.064 4.257 4.320 0.001 0.000 0.215 297 A C 1.818 179.555 177.584 0.256 0.000 1.176 297 A CA 1.401 53.532 52.037 0.158 0.000 0.632 297 A CB -0.510 18.562 19.000 0.120 0.000 0.819 297 A HN 0.475 nan 8.150 nan 0.000 0.445 298 V N -0.602 119.485 119.914 0.287 0.000 2.332 298 V HA -0.236 3.885 4.120 0.001 0.000 0.248 298 V C 2.594 178.747 176.094 0.098 0.000 1.055 298 V CA 2.499 64.907 62.300 0.180 0.000 1.038 298 V CB -1.606 30.214 31.823 -0.005 0.000 0.651 298 V HN 0.528 nan 8.190 nan 0.000 0.450 299 T N 0.188 114.785 114.554 0.072 0.000 2.708 299 T HA -0.126 4.225 4.350 0.001 0.000 0.266 299 T C 2.080 176.824 174.700 0.074 0.000 1.037 299 T CA 1.843 63.976 62.100 0.056 0.000 1.146 299 T CB -0.382 68.539 68.868 0.089 0.000 0.865 299 T HN 0.596 nan 8.240 nan 0.000 0.435 300 A N 1.172 124.043 122.820 0.086 0.000 1.898 300 A HA 0.177 4.498 4.320 0.001 0.000 0.216 300 A C 2.612 180.241 177.584 0.075 0.000 1.181 300 A CA 1.894 53.972 52.037 0.070 0.000 0.620 300 A CB -1.112 17.922 19.000 0.058 0.000 0.819 300 A HN 0.517 nan 8.150 nan 0.000 0.442 301 A N -0.399 122.491 122.820 0.117 0.000 1.908 301 A HA 0.089 4.409 4.320 0.001 0.000 0.218 301 A C 2.406 180.043 177.584 0.089 0.000 1.181 301 A CA 2.033 54.154 52.037 0.141 0.000 0.627 301 A CB -1.410 17.738 19.000 0.246 0.000 0.818 301 A HN 0.720 nan 8.150 nan 0.000 0.445 302 G N 0.052 108.889 108.800 0.062 0.000 2.433 302 G HA2 -0.223 3.738 3.960 0.001 0.000 0.216 302 G HA3 -0.223 3.738 3.960 0.001 0.000 0.216 302 G C 1.999 176.886 174.900 -0.022 0.000 1.186 302 G CA 1.917 47.022 45.100 0.008 0.000 0.779 302 G HN 0.838 nan 8.290 nan 0.000 0.543 303 S N 0.890 116.592 115.700 0.005 0.000 2.382 303 S HA 0.028 4.499 4.470 0.001 0.000 0.228 303 S C 2.486 177.076 174.600 -0.016 0.000 1.027 303 S CA 1.470 59.669 58.200 -0.002 0.000 0.991 303 S CB -0.991 62.224 63.200 0.024 0.000 0.823 303 S HN 0.514 nan 8.310 nan 0.000 0.469 304 G N 1.252 110.054 108.800 0.003 0.000 2.553 304 G HA2 -0.357 3.604 3.960 0.001 0.000 0.218 304 G HA3 -0.357 3.604 3.960 0.001 0.000 0.218 304 G C 1.868 176.740 174.900 -0.046 0.000 1.195 304 G CA 1.186 46.289 45.100 0.006 0.000 0.779 304 G HN 0.706 nan 8.290 nan 0.000 0.577 305 C N 1.138 120.375 119.300 -0.105 0.000 2.413 305 C HA 0.199 4.660 4.460 0.001 0.000 0.276 305 C C 3.401 178.174 174.990 -0.361 0.000 1.248 305 C CA 1.718 60.513 59.018 -0.372 0.000 1.742 305 C CB -1.176 26.216 27.740 -0.580 0.000 2.017 305 C HN 0.580 nan 8.230 nan 0.000 0.481 306 A N 0.532 123.222 122.820 -0.218 0.000 1.972 306 A HA 0.150 4.471 4.320 0.001 0.000 0.219 306 A C 2.535 180.029 177.584 -0.150 0.000 1.169 306 A CA 2.216 54.155 52.037 -0.163 0.000 0.635 306 A CB -1.120 17.826 19.000 -0.090 0.000 0.810 306 A HN 0.964 nan 8.150 nan 0.000 0.446 307 A N -0.024 122.722 122.820 -0.125 0.000 1.877 307 A HA 0.155 4.476 4.320 0.001 0.000 0.216 307 A C 2.527 179.945 177.584 -0.277 0.000 1.186 307 A CA 2.107 54.052 52.037 -0.155 0.000 0.620 307 A CB -1.079 17.892 19.000 -0.047 0.000 0.822 307 A HN 1.048 nan 8.150 nan 0.000 0.443 308 A N 0.072 122.785 122.820 -0.179 0.000 1.883 308 A HA -0.122 4.198 4.320 0.001 0.000 0.217 308 A C 2.153 179.634 177.584 -0.171 0.000 1.186 308 A CA 1.644 53.600 52.037 -0.135 0.000 0.624 308 A CB -0.657 18.340 19.000 -0.005 0.000 0.822 308 A HN 0.508 nan 8.150 nan 0.000 0.444 309 I N -0.249 120.211 120.570 -0.184 0.000 2.179 309 I HA -0.237 3.934 4.170 0.001 0.000 0.242 309 I C 1.959 177.986 176.117 -0.150 0.000 1.088 309 I CA 1.552 62.770 61.300 -0.137 0.000 1.357 309 I CB -0.691 37.222 38.000 -0.145 0.000 1.051 309 I HN 0.259 nan 8.210 nan 0.000 0.409 310 D N 1.300 121.568 120.400 -0.220 0.000 2.116 310 D HA -0.198 4.442 4.640 0.001 0.000 0.193 310 D C 2.217 178.260 176.300 -0.428 0.000 0.998 310 D CA 1.790 55.643 54.000 -0.245 0.000 0.836 310 D CB -0.193 40.458 40.800 -0.247 0.000 0.951 310 D HN 0.378 nan 8.370 nan 0.000 0.449 311 A N 0.891 123.229 122.820 -0.803 0.000 1.898 311 A HA -0.188 4.133 4.320 0.001 0.000 0.216 311 A C 2.107 179.659 177.584 -0.053 0.000 1.181 311 A CA 2.030 53.666 52.037 -0.669 0.000 0.620 311 A CB -0.523 18.097 19.000 -0.633 0.000 0.819 311 A HN 0.278 nan 8.150 nan 0.000 0.442 312 E N 0.424 120.588 120.200 -0.060 0.000 2.058 312 E HA -0.225 4.126 4.350 0.001 0.000 0.194 312 E C 1.888 178.530 176.600 0.071 0.000 0.997 312 E CA 1.863 58.281 56.400 0.029 0.000 0.801 312 E CB -0.400 29.309 29.700 0.014 0.000 0.746 312 E HN 0.492 nan 8.360 nan 0.000 0.450 313 R N -0.917 119.622 120.500 0.065 0.000 2.092 313 R HA -0.021 4.320 4.340 0.001 0.000 0.231 313 R C 1.924 178.320 176.300 0.160 0.000 1.119 313 R CA 1.595 57.749 56.100 0.092 0.000 0.970 313 R CB -0.763 29.584 30.300 0.078 0.000 0.864 313 R HN 0.418 nan 8.270 nan 0.000 0.440 314 W N 0.535 121.866 121.300 0.052 0.000 2.388 314 W HA -0.050 4.611 4.660 0.001 0.000 0.294 314 W C 1.259 177.844 176.519 0.110 0.000 1.212 314 W CA 1.162 58.583 57.345 0.127 0.000 1.271 314 W CB -0.069 29.565 29.460 0.290 0.000 1.126 314 W HN -0.019 nan 8.180 nan 0.000 0.535 315 L N 0.241 121.603 121.223 0.231 0.000 2.056 315 L HA -0.164 4.176 4.340 0.001 0.000 0.207 315 L C 2.692 179.571 176.870 0.014 0.000 1.078 315 L CA 1.403 56.284 54.840 0.068 0.000 0.749 315 L CB -1.341 40.825 42.059 0.178 0.000 0.901 315 L HN 0.061 nan 8.230 nan 0.000 0.433 316 A N 0.483 123.330 122.820 0.045 0.000 1.930 316 A HA -0.237 4.083 4.320 0.001 0.000 0.217 316 A C 2.228 179.817 177.584 0.010 0.000 1.175 316 A CA 1.690 53.748 52.037 0.036 0.000 0.627 316 A CB -0.554 18.462 19.000 0.027 0.000 0.815 316 A HN 0.602 nan 8.150 nan 0.000 0.443 317 E N -1.732 118.449 120.200 -0.032 0.000 2.153 317 E HA -0.082 4.268 4.350 0.001 0.000 0.194 317 E C 0.585 177.148 176.600 -0.061 0.000 0.988 317 E CA 1.282 57.646 56.400 -0.060 0.000 0.811 317 E CB -0.174 29.479 29.700 -0.077 0.000 0.746 317 E HN 0.646 nan 8.360 nan 0.000 0.466 318 H N 0.000 118.872 119.070 -0.330 0.000 2.539 318 H HA 0.000 4.557 4.556 0.001 0.000 0.296 318 H CA 0.000 55.869 56.048 -0.298 0.000 1.023 318 H CB 0.000 29.665 29.762 -0.162 0.000 1.292 318 H HN 0.000 nan 8.280 nan 0.000 0.496