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 3fdu_1_E DATA FIRST_RESID 12 DATA SEQUENCE HLNANLEGGV LTLAINRPEA KNALYGELYL WIAKALDEAD QNKDVRVVVL DATA SEQUENCE RGAEHDFTAG NDMKDFMGFV QXXXXXPAGQ VPPFVLLKSA ARLSKPLIIA DATA SEQUENCE VKGVAIGIGV TILLQADLVF ADNTALFQIP FVSLGLSPEG GASQLLVKQA DATA SEQUENCE GYHKAAELLF TAKKFNAETA LQAGLVNEIV EDAYATAQAT AQHLTALPLA DATA SEQUENCE SLKQTKALMK HDLDQIIECI DHEAEIFMQR VQSPEMLEA 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 12 H HA 0.000 nan 4.556 nan 0.000 0.296 12 H C 0.000 175.394 175.328 0.110 0.000 0.993 12 H CA 0.000 56.137 56.048 0.149 0.000 1.023 12 H CB 0.000 29.933 29.762 0.285 0.000 1.292 13 L N 2.384 123.704 121.223 0.162 0.000 2.446 13 L HA 0.477 4.817 4.340 0.000 0.000 0.268 13 L C -1.377 175.511 176.870 0.031 0.000 0.975 13 L CA -0.619 54.280 54.840 0.099 0.000 0.848 13 L CB 1.095 43.231 42.059 0.129 0.000 1.225 13 L HN 0.056 nan 8.230 nan 0.000 0.410 14 N N 4.117 122.832 118.700 0.025 0.000 2.472 14 N HA 0.723 5.463 4.740 0.000 0.000 0.277 14 N C -0.639 174.869 175.510 -0.005 0.000 1.081 14 N CA -0.099 52.951 53.050 0.000 0.000 0.973 14 N CB 1.882 40.367 38.487 -0.004 0.000 1.105 14 N HN 0.721 nan 8.380 nan 0.000 0.470 15 A N 2.042 124.854 122.820 -0.013 0.000 2.374 15 A HA 0.610 4.930 4.320 0.000 0.000 0.305 15 A C -0.635 176.941 177.584 -0.015 0.000 1.053 15 A CA -0.726 51.304 52.037 -0.011 0.000 0.726 15 A CB 0.721 19.715 19.000 -0.010 0.000 1.229 15 A HN 0.696 nan 8.150 nan 0.000 0.431 16 N N 1.246 119.939 118.700 -0.012 0.000 2.478 16 N HA 0.522 5.262 4.740 0.000 0.000 0.291 16 N C -1.874 173.631 175.510 -0.008 0.000 1.090 16 N CA -0.377 52.665 53.050 -0.012 0.000 0.911 16 N CB 1.525 40.002 38.487 -0.016 0.000 1.546 16 N HN 0.608 nan 8.380 nan 0.000 0.500 17 L N 2.122 123.342 121.223 -0.006 0.000 2.313 17 L HA 0.930 5.270 4.340 0.000 0.000 0.283 17 L C -0.681 176.188 176.870 -0.002 0.000 1.013 17 L CA -0.094 54.745 54.840 -0.002 0.000 0.816 17 L CB 1.019 43.077 42.059 -0.001 0.000 1.236 17 L HN 0.700 nan 8.230 nan 0.000 0.419 18 E N 2.758 122.958 120.200 -0.000 0.000 2.291 18 E HA 0.527 4.877 4.350 0.000 0.000 0.276 18 E C 0.358 176.959 176.600 0.003 0.000 0.896 18 E CA -0.549 55.851 56.400 0.000 0.000 0.774 18 E CB 1.113 30.813 29.700 -0.001 0.000 1.227 18 E HN 1.765 nan 8.360 nan 0.000 0.413 19 G N 0.497 109.298 108.800 0.002 0.000 2.356 19 G HA2 0.146 4.106 3.960 0.000 0.000 0.296 19 G HA3 0.146 4.106 3.960 0.000 0.000 0.296 19 G C 1.559 176.461 174.900 0.003 0.000 1.022 19 G CA 1.773 46.875 45.100 0.003 0.000 0.961 19 G HN 2.406 nan 8.290 nan 0.000 0.510 20 G N -3.165 105.636 108.800 0.003 0.000 2.205 20 G HA2 -0.103 3.857 3.960 0.000 0.000 0.261 20 G HA3 -0.103 3.857 3.960 0.000 0.000 0.261 20 G C 0.472 175.377 174.900 0.008 0.000 0.980 20 G CA 0.595 45.697 45.100 0.004 0.000 0.632 20 G HN 1.713 nan 8.290 nan 0.000 0.533 21 V N 1.733 121.652 119.914 0.010 0.000 2.348 21 V HA 0.604 4.724 4.120 0.000 0.000 0.270 21 V C 0.385 176.485 176.094 0.010 0.000 1.037 21 V CA -0.516 61.792 62.300 0.014 0.000 0.872 21 V CB 1.423 33.256 31.823 0.017 0.000 1.002 21 V HN 0.465 nan 8.190 nan 0.000 0.464 22 L N 5.966 127.196 121.223 0.012 0.000 2.260 22 L HA 0.548 4.888 4.340 0.000 0.000 0.289 22 L C 0.326 177.201 176.870 0.009 0.000 1.057 22 L CA 0.828 55.674 54.840 0.009 0.000 0.811 22 L CB 1.249 43.315 42.059 0.012 0.000 1.184 22 L HN 0.668 nan 8.230 nan 0.000 0.429 23 T N 6.699 121.252 114.554 -0.001 0.000 2.771 23 T HA 0.554 4.904 4.350 0.000 0.000 0.281 23 T C -0.309 174.385 174.700 -0.010 0.000 0.982 23 T CA -0.259 61.834 62.100 -0.012 0.000 0.978 23 T CB 0.757 69.606 68.868 -0.032 0.000 0.930 23 T HN 0.438 nan 8.240 nan 0.000 0.447 24 L N 2.839 124.061 121.223 -0.001 0.000 2.349 24 L HA 0.725 5.065 4.340 0.000 0.000 0.278 24 L C -0.163 176.713 176.870 0.011 0.000 0.996 24 L CA -0.998 53.851 54.840 0.014 0.000 0.825 24 L CB 1.510 43.592 42.059 0.039 0.000 1.243 24 L HN 0.703 nan 8.230 nan 0.000 0.412 25 A N 5.430 128.251 122.820 0.002 0.000 2.323 25 A HA 0.623 4.943 4.320 0.000 0.000 0.305 25 A C -0.338 177.259 177.584 0.020 0.000 1.275 25 A CA -0.484 51.544 52.037 -0.014 0.000 0.804 25 A CB 0.422 19.386 19.000 -0.060 0.000 1.152 25 A HN 0.681 nan 8.150 nan 0.000 0.487 26 I N 2.325 122.918 120.570 0.038 0.000 2.587 26 I HA 0.015 4.185 4.170 0.000 0.000 0.284 26 I C 0.415 176.550 176.117 0.029 0.000 1.134 26 I CA 0.231 61.544 61.300 0.020 0.000 1.410 26 I CB 0.395 38.371 38.000 -0.040 0.000 1.392 26 I HN 0.675 nan 8.210 nan 0.000 0.545 27 N N 7.035 125.768 118.700 0.054 0.000 2.762 27 N HA 0.262 5.002 4.740 0.000 0.000 0.252 27 N C -0.548 175.015 175.510 0.088 0.000 1.269 27 N CA -0.495 52.599 53.050 0.074 0.000 0.799 27 N CB 0.498 39.038 38.487 0.090 0.000 1.173 27 N HN 0.527 nan 8.380 nan 0.000 0.516 28 R N 3.022 123.516 120.500 -0.010 0.000 2.583 28 R HA 0.258 4.598 4.340 0.000 0.000 0.282 28 R C -1.932 174.330 176.300 -0.063 0.000 1.288 28 R CA -1.108 54.917 56.100 -0.125 0.000 1.415 28 R CB 0.699 30.789 30.300 -0.351 0.000 1.331 28 R HN 0.292 nan 8.270 nan 0.000 0.719 29 P HA -0.127 nan 4.420 nan 0.000 0.221 29 P C 1.103 178.408 177.300 0.008 0.000 1.145 29 P CA 1.514 64.629 63.100 0.026 0.000 0.795 29 P CB 0.314 32.052 31.700 0.063 0.000 0.775 30 E N 0.314 120.513 120.200 -0.001 0.000 2.265 30 E HA 0.026 4.376 4.350 0.000 0.000 0.196 30 E C 1.844 178.429 176.600 -0.026 0.000 0.996 30 E CA 1.402 57.799 56.400 -0.005 0.000 0.832 30 E CB -0.952 28.753 29.700 0.008 0.000 0.756 30 E HN 0.423 nan 8.360 nan 0.000 0.491 31 A N -0.959 121.832 122.820 -0.048 0.000 2.609 31 A HA 0.464 4.784 4.320 0.000 0.000 0.286 31 A C 0.700 178.255 177.584 -0.049 0.000 1.138 31 A CA 0.497 52.502 52.037 -0.053 0.000 0.960 31 A CB 0.111 19.065 19.000 -0.076 0.000 1.208 31 A HN 0.178 nan 8.150 nan 0.000 0.541 32 K N 0.603 120.981 120.400 -0.035 0.000 3.125 32 K HA -0.194 4.126 4.320 0.000 0.000 0.268 32 K C -0.247 176.323 176.600 -0.050 0.000 1.078 32 K CA 0.580 56.852 56.287 -0.025 0.000 0.775 32 K CB -1.515 30.972 32.500 -0.023 0.000 1.253 32 K HN 0.610 nan 8.250 nan 0.000 0.486 33 N N -2.658 115.999 118.700 -0.071 0.000 2.681 33 N HA -0.227 4.513 4.740 0.000 0.000 0.250 33 N C 0.016 175.432 175.510 -0.156 0.000 1.133 33 N CA 1.396 54.377 53.050 -0.115 0.000 0.732 33 N CB -1.140 37.286 38.487 -0.101 0.000 1.107 33 N HN 0.659 nan 8.380 nan 0.000 0.559 34 A N 0.108 122.856 122.820 -0.121 0.000 2.540 34 A HA 0.337 4.657 4.320 0.000 0.000 0.239 34 A C 0.686 178.168 177.584 -0.170 0.000 1.061 34 A CA 0.141 52.105 52.037 -0.120 0.000 0.758 34 A CB 0.254 19.214 19.000 -0.067 0.000 0.991 34 A HN 0.321 nan 8.150 nan 0.000 0.502 35 L N 2.507 123.560 121.223 -0.284 0.000 2.325 35 L HA 0.581 4.921 4.340 0.000 0.000 0.279 35 L C -0.278 176.275 176.870 -0.529 0.000 1.054 35 L CA -0.641 53.838 54.840 -0.602 0.000 0.804 35 L CB 0.950 42.392 42.059 -1.028 0.000 1.200 35 L HN 0.853 nan 8.230 nan 0.000 0.436 36 Y N -0.478 119.438 120.300 -0.640 0.000 2.576 36 Y HA 0.666 5.216 4.550 0.000 0.000 0.346 36 Y C 1.074 176.785 175.900 -0.315 0.000 1.018 36 Y CA -0.802 57.078 58.100 -0.366 0.000 1.050 36 Y CB 0.912 39.225 38.460 -0.245 0.000 1.280 36 Y HN 0.616 nan 8.280 nan 0.000 0.474 37 G N 1.313 110.171 108.800 0.098 0.000 2.864 37 G HA2 -0.406 3.554 3.960 0.000 0.000 0.250 37 G HA3 -0.406 3.554 3.960 0.000 0.000 0.250 37 G C 1.166 175.944 174.900 -0.204 0.000 1.154 37 G CA 1.919 47.064 45.100 0.076 0.000 0.755 37 G HN 0.880 nan 8.290 nan 0.000 0.697 38 E N -0.123 119.879 120.200 -0.330 0.000 2.070 38 E HA -0.170 4.180 4.350 0.000 0.000 0.197 38 E C 2.532 178.195 176.600 -1.563 0.000 1.004 38 E CA 1.246 57.191 56.400 -0.758 0.000 0.805 38 E CB -0.276 29.072 29.700 -0.587 0.000 0.744 38 E HN 0.339 nan 8.360 nan 0.000 0.451 39 L N 0.425 120.570 121.223 -1.798 0.000 2.083 39 L HA -0.183 4.157 4.340 0.000 0.000 0.209 39 L C 1.958 178.393 176.870 -0.725 0.000 1.083 39 L CA 1.595 55.562 54.840 -1.454 0.000 0.752 39 L CB -0.645 40.541 42.059 -1.454 0.000 0.899 39 L HN 0.072 nan 8.230 nan 0.000 0.433 40 Y N -0.302 119.656 120.300 -0.570 0.000 2.114 40 Y HA -0.279 4.271 4.550 -0.000 0.000 0.282 40 Y C 2.453 178.211 175.900 -0.236 0.000 1.165 40 Y CA 2.031 59.935 58.100 -0.326 0.000 1.148 40 Y CB -0.746 37.547 38.460 -0.278 0.000 0.972 40 Y HN 0.142 nan 8.280 nan 0.000 0.504 41 L N -2.181 118.970 121.223 -0.120 0.000 2.093 41 L HA -0.226 4.114 4.340 0.000 0.000 0.208 41 L C 2.249 179.152 176.870 0.056 0.000 1.085 41 L CA 0.798 55.607 54.840 -0.051 0.000 0.755 41 L CB -0.677 41.345 42.059 -0.061 0.000 0.904 41 L HN 0.354 nan 8.230 nan 0.000 0.435 42 W N 0.689 121.973 121.300 -0.027 0.000 2.363 42 W HA -0.129 4.531 4.660 -0.000 0.000 0.296 42 W C 2.345 178.849 176.519 -0.024 0.000 1.212 42 W CA 0.594 57.921 57.345 -0.029 0.000 1.260 42 W CB -1.025 28.406 29.460 -0.048 0.000 1.131 42 W HN 0.156 nan 8.180 nan 0.000 0.530 43 I N 0.378 121.043 120.570 0.158 0.000 2.286 43 I HA -0.198 3.972 4.170 0.000 0.000 0.245 43 I C 2.619 178.787 176.117 0.084 0.000 1.104 43 I CA 1.429 62.788 61.300 0.099 0.000 1.397 43 I CB -0.998 37.029 38.000 0.044 0.000 1.072 43 I HN -0.169 nan 8.210 nan 0.000 0.417 44 A N 0.981 123.845 122.820 0.074 0.000 1.930 44 A HA -0.240 4.080 4.320 0.000 0.000 0.217 44 A C 2.426 180.049 177.584 0.066 0.000 1.175 44 A CA 1.802 53.876 52.037 0.061 0.000 0.627 44 A CB -0.501 18.526 19.000 0.046 0.000 0.815 44 A HN 0.377 nan 8.150 nan 0.000 0.443 45 K N -0.152 120.301 120.400 0.088 0.000 2.057 45 K HA -0.062 4.258 4.320 0.000 0.000 0.206 45 K C 2.128 178.770 176.600 0.069 0.000 1.050 45 K CA 1.223 57.560 56.287 0.084 0.000 0.935 45 K CB -0.355 32.212 32.500 0.113 0.000 0.715 45 K HN 0.322 nan 8.250 nan 0.000 0.439 46 A N 1.718 124.585 122.820 0.078 0.000 1.908 46 A HA -0.130 4.190 4.320 0.000 0.000 0.218 46 A C 2.173 179.785 177.584 0.047 0.000 1.181 46 A CA 1.378 53.449 52.037 0.057 0.000 0.627 46 A CB -0.633 18.404 19.000 0.060 0.000 0.818 46 A HN 0.331 nan 8.150 nan 0.000 0.445 47 L N -0.576 120.678 121.223 0.051 0.000 2.017 47 L HA -0.216 4.124 4.340 0.000 0.000 0.208 47 L C 2.237 179.129 176.870 0.037 0.000 1.073 47 L CA 1.604 56.470 54.840 0.044 0.000 0.745 47 L CB -0.795 41.292 42.059 0.047 0.000 0.894 47 L HN 0.287 nan 8.230 nan 0.000 0.432 48 D N 0.082 120.505 120.400 0.038 0.000 2.104 48 D HA -0.196 4.444 4.640 0.000 0.000 0.194 48 D C 2.157 178.474 176.300 0.028 0.000 0.994 48 D CA 1.278 55.297 54.000 0.032 0.000 0.830 48 D CB -0.087 40.734 40.800 0.035 0.000 0.959 48 D HN 0.388 nan 8.370 nan 0.000 0.452 49 E N 0.170 120.387 120.200 0.030 0.000 2.152 49 E HA -0.041 4.309 4.350 0.000 0.000 0.192 49 E C 2.058 178.670 176.600 0.020 0.000 0.983 49 E CA 0.721 57.135 56.400 0.023 0.000 0.818 49 E CB 0.006 29.720 29.700 0.023 0.000 0.758 49 E HN 0.194 nan 8.360 nan 0.000 0.467 50 A N 1.567 124.401 122.820 0.023 0.000 1.933 50 A HA -0.223 4.097 4.320 0.000 0.000 0.218 50 A C 1.894 179.489 177.584 0.019 0.000 1.175 50 A CA 1.610 53.659 52.037 0.020 0.000 0.628 50 A CB -0.317 18.697 19.000 0.024 0.000 0.814 50 A HN 0.106 nan 8.150 nan 0.000 0.444 51 D N -0.518 119.894 120.400 0.020 0.000 2.178 51 D HA -0.116 4.524 4.640 0.000 0.000 0.201 51 D C 1.923 178.232 176.300 0.015 0.000 0.980 51 D CA 1.170 55.181 54.000 0.018 0.000 0.842 51 D CB -0.133 40.678 40.800 0.019 0.000 0.948 51 D HN 0.608 nan 8.370 nan 0.000 0.472 52 Q N -0.521 119.288 119.800 0.015 0.000 2.403 52 Q HA 0.042 4.382 4.340 0.000 0.000 0.203 52 Q C 0.101 176.107 176.000 0.010 0.000 0.932 52 Q CA -0.163 55.647 55.803 0.012 0.000 0.945 52 Q CB 0.372 29.118 28.738 0.013 0.000 1.045 52 Q HN 0.018 nan 8.270 nan 0.000 0.511 53 N N 0.846 119.552 118.700 0.010 0.000 2.439 53 N HA 0.082 4.822 4.740 0.000 0.000 0.249 53 N C 0.610 176.124 175.510 0.007 0.000 1.003 53 N CA 0.185 53.240 53.050 0.008 0.000 0.942 53 N CB 1.198 39.690 38.487 0.008 0.000 1.115 53 N HN 0.064 nan 8.380 nan 0.000 0.505 54 K N 2.470 122.874 120.400 0.005 0.000 2.280 54 K HA -0.100 4.220 4.320 0.000 0.000 0.202 54 K C 0.988 177.590 176.600 0.003 0.000 1.047 54 K CA 1.458 57.748 56.287 0.004 0.000 0.942 54 K CB -0.279 32.223 32.500 0.003 0.000 0.739 54 K HN 0.612 nan 8.250 nan 0.000 0.457 55 D N -0.283 120.118 120.400 0.003 0.000 2.317 55 D HA 0.031 4.671 4.640 0.000 0.000 0.211 55 D C -0.060 176.242 176.300 0.004 0.000 0.966 55 D CA 0.410 54.411 54.000 0.002 0.000 0.876 55 D CB 0.210 41.010 40.800 0.001 0.000 0.927 55 D HN 0.232 nan 8.370 nan 0.000 0.519 56 V N 1.443 121.360 119.914 0.006 0.000 2.432 56 V HA 0.195 4.315 4.120 0.000 0.000 0.271 56 V C 1.295 177.394 176.094 0.009 0.000 1.046 56 V CA -0.061 62.244 62.300 0.008 0.000 0.945 56 V CB 1.822 33.651 31.823 0.011 0.000 0.992 56 V HN -0.075 nan 8.190 nan 0.000 0.471 57 R N 3.013 123.518 120.500 0.009 0.000 2.164 57 R HA 0.361 4.701 4.340 0.000 0.000 0.198 57 R C -0.422 175.887 176.300 0.014 0.000 1.028 57 R CA 0.315 56.421 56.100 0.009 0.000 1.083 57 R CB 0.871 31.173 30.300 0.003 0.000 1.026 57 R HN 0.529 nan 8.270 nan 0.000 0.514 58 V N 1.443 121.369 119.914 0.019 0.000 2.789 58 V HA 0.343 4.463 4.120 0.000 0.000 0.311 58 V C -0.571 175.540 176.094 0.028 0.000 1.073 58 V CA -0.940 61.377 62.300 0.028 0.000 0.921 58 V CB 2.540 34.385 31.823 0.037 0.000 1.009 58 V HN -0.174 nan 8.190 nan 0.000 0.426 59 V N 4.341 124.274 119.914 0.032 0.000 2.427 59 V HA 0.499 4.619 4.120 0.000 0.000 0.286 59 V C -0.222 175.895 176.094 0.039 0.000 1.034 59 V CA -0.543 61.777 62.300 0.033 0.000 0.893 59 V CB 1.753 33.596 31.823 0.035 0.000 0.982 59 V HN 0.603 nan 8.190 nan 0.000 0.452 60 V N 6.205 126.140 119.914 0.034 0.000 2.384 60 V HA 0.453 4.573 4.120 0.000 0.000 0.287 60 V C -0.409 175.700 176.094 0.026 0.000 1.020 60 V CA -0.530 61.790 62.300 0.034 0.000 0.850 60 V CB 1.581 33.420 31.823 0.027 0.000 0.987 60 V HN 0.657 nan 8.190 nan 0.000 0.436 61 L N 7.418 128.665 121.223 0.041 0.000 2.317 61 L HA 0.915 5.255 4.340 0.000 0.000 0.281 61 L C -0.171 176.745 176.870 0.077 0.000 1.024 61 L CA 0.093 54.984 54.840 0.085 0.000 0.810 61 L CB 1.207 43.356 42.059 0.151 0.000 1.240 61 L HN 0.889 nan 8.230 nan 0.000 0.427 62 R N 2.549 123.126 120.500 0.128 0.000 2.752 62 R HA 0.739 5.079 4.340 0.000 0.000 0.277 62 R C -0.617 175.807 176.300 0.207 0.000 1.024 62 R CA -0.684 55.484 56.100 0.113 0.000 0.866 62 R CB 0.197 30.376 30.300 -0.201 0.000 1.278 62 R HN 0.728 nan 8.270 nan 0.000 0.473 63 G N -0.767 108.207 108.800 0.290 0.000 2.599 63 G HA2 0.414 4.374 3.960 0.000 0.000 0.264 63 G HA3 0.414 4.374 3.960 0.000 0.000 0.264 63 G C 0.573 175.485 174.900 0.020 0.000 1.200 63 G CA -0.363 44.852 45.100 0.192 0.000 0.896 63 G HN 0.724 nan 8.290 nan 0.000 0.536 64 A N -0.088 122.755 122.820 0.038 0.000 1.935 64 A HA 0.235 4.555 4.320 0.000 0.000 0.214 64 A C 1.459 179.079 177.584 0.060 0.000 1.178 64 A CA 1.544 53.580 52.037 -0.001 0.000 0.640 64 A CB -0.011 18.998 19.000 0.015 0.000 0.825 64 A HN 0.700 nan 8.150 nan 0.000 0.447 65 E N -2.295 117.959 120.200 0.091 0.000 4.286 65 E HA 0.229 4.579 4.350 0.000 0.000 0.240 65 E C 0.974 177.557 176.600 -0.028 0.000 1.038 65 E CA -0.368 56.014 56.400 -0.029 0.000 1.074 65 E CB 0.028 29.639 29.700 -0.149 0.000 2.386 65 E HN 0.446 nan 8.360 nan 0.000 0.487 66 H N 0.498 119.626 119.070 0.097 0.000 2.547 66 H HA 0.177 4.733 4.556 0.000 0.000 0.272 66 H C -0.378 174.980 175.328 0.051 0.000 0.989 66 H CA 0.740 56.813 56.048 0.043 0.000 1.214 66 H CB 0.356 30.123 29.762 0.009 0.000 1.389 66 H HN 0.136 nan 8.280 nan 0.000 0.577 67 D N -0.700 119.815 120.400 0.191 0.000 2.575 67 D HA 0.044 4.684 4.640 0.000 0.000 0.236 67 D C 0.243 176.678 176.300 0.226 0.000 1.075 67 D CA -0.592 53.499 54.000 0.151 0.000 0.860 67 D CB 2.217 43.072 40.800 0.091 0.000 1.475 67 D HN -0.083 nan 8.370 nan 0.000 0.474 68 F N 1.154 121.119 119.950 0.025 0.000 2.085 68 F HA 0.108 4.635 4.527 0.000 0.000 0.284 68 F C 0.679 176.482 175.800 0.004 0.000 1.127 68 F CA 0.956 58.975 58.000 0.031 0.000 1.164 68 F CB 0.153 39.168 39.000 0.026 0.000 1.035 68 F HN 0.306 nan 8.300 nan 0.000 0.481 69 T N -0.715 113.737 114.554 -0.170 0.000 3.193 69 T HA 0.542 4.892 4.350 0.000 0.000 0.332 69 T C -0.078 174.540 174.700 -0.136 0.000 1.208 69 T CA -0.161 61.776 62.100 -0.272 0.000 1.080 69 T CB 1.189 69.744 68.868 -0.522 0.000 1.180 69 T HN 0.350 nan 8.240 nan 0.000 0.469 70 A N 2.599 125.359 122.820 -0.100 0.000 2.238 70 A HA 0.639 4.959 4.320 0.000 0.000 0.208 70 A C 1.464 179.025 177.584 -0.039 0.000 1.177 70 A CA 1.059 53.062 52.037 -0.057 0.000 0.804 70 A CB -1.247 17.728 19.000 -0.041 0.000 0.823 70 A HN 2.059 nan 8.150 nan 0.000 0.482 71 G N -0.303 108.459 108.800 -0.063 0.000 2.582 71 G HA2 -0.155 3.805 3.960 0.000 0.000 0.222 71 G HA3 -0.155 3.805 3.960 0.000 0.000 0.222 71 G C -0.342 174.557 174.900 -0.001 0.000 1.311 71 G CA -0.257 44.841 45.100 -0.002 0.000 0.915 71 G HN 0.765 nan 8.290 nan 0.000 0.528 72 N N 1.010 119.750 118.700 0.068 0.000 2.468 72 N HA 0.306 5.046 4.740 0.000 0.000 0.265 72 N C 0.106 175.580 175.510 -0.060 0.000 1.199 72 N CA 0.309 53.350 53.050 -0.015 0.000 0.928 72 N CB 0.671 39.047 38.487 -0.184 0.000 1.059 72 N HN 0.620 nan 8.380 nan 0.000 0.467 73 D N 3.526 123.880 120.400 -0.076 0.000 2.487 73 D HA -0.090 4.550 4.640 0.000 0.000 0.243 73 D C 1.024 177.304 176.300 -0.034 0.000 1.154 73 D CA 0.081 54.057 54.000 -0.040 0.000 0.876 73 D CB 0.660 41.443 40.800 -0.027 0.000 1.161 73 D HN 0.589 nan 8.370 nan 0.000 0.478 74 M N 4.342 123.981 119.600 0.065 0.000 2.358 74 M HA -0.169 4.311 4.480 0.000 0.000 0.264 74 M C 2.284 178.655 176.300 0.118 0.000 1.064 74 M CA 1.742 57.149 55.300 0.178 0.000 1.093 74 M CB -0.096 32.616 32.600 0.186 0.000 1.401 74 M HN 0.497 nan 8.290 nan 0.000 0.440 75 K N -0.646 119.773 120.400 0.031 0.000 2.280 75 K HA -0.141 4.179 4.320 0.000 0.000 0.202 75 K C 1.503 178.083 176.600 -0.032 0.000 1.047 75 K CA 2.052 58.338 56.287 -0.002 0.000 0.942 75 K CB -1.206 31.268 32.500 -0.043 0.000 0.739 75 K HN 0.483 nan 8.250 nan 0.000 0.457 76 D N -0.474 119.892 120.400 -0.058 0.000 2.103 76 D HA 0.005 4.645 4.640 0.000 0.000 0.199 76 D C 1.593 177.902 176.300 0.015 0.000 0.978 76 D CA 0.826 54.758 54.000 -0.113 0.000 0.829 76 D CB -0.261 40.480 40.800 -0.098 0.000 0.981 76 D HN 0.393 nan 8.370 nan 0.000 0.464 77 F N 0.306 120.376 119.950 0.201 0.000 2.202 77 F HA -0.094 4.433 4.527 -0.000 0.000 0.301 77 F C 2.389 178.287 175.800 0.162 0.000 1.082 77 F CA 0.762 58.923 58.000 0.267 0.000 1.313 77 F CB -0.603 38.516 39.000 0.198 0.000 1.024 77 F HN -0.029 nan 8.300 nan 0.000 0.495 78 M N -0.406 119.338 119.600 0.240 0.000 2.086 78 M HA -0.102 4.378 4.480 0.000 0.000 0.261 78 M C 2.639 178.973 176.300 0.056 0.000 1.067 78 M CA 1.817 57.193 55.300 0.127 0.000 1.116 78 M CB -1.139 31.505 32.600 0.074 0.000 1.348 78 M HN 0.215 nan 8.290 nan 0.000 0.407 79 G N 0.005 108.774 108.800 -0.051 0.000 2.574 79 G HA2 -0.262 3.698 3.960 0.000 0.000 0.220 79 G HA3 -0.262 3.698 3.960 0.000 0.000 0.220 79 G C 1.244 176.056 174.900 -0.147 0.000 1.173 79 G CA 1.214 46.204 45.100 -0.183 0.000 0.772 79 G HN 0.419 nan 8.290 nan 0.000 0.585 80 F N 0.306 120.322 119.950 0.110 0.000 2.234 80 F HA -0.038 4.489 4.527 0.000 0.000 0.299 80 F C 2.841 178.692 175.800 0.086 0.000 1.087 80 F CA 0.537 58.603 58.000 0.110 0.000 1.340 80 F CB -0.289 38.809 39.000 0.162 0.000 1.031 80 F HN -0.015 nan 8.300 nan 0.000 0.500 81 V N -0.408 119.650 119.914 0.239 0.000 2.343 81 V HA -0.238 3.882 4.120 0.000 0.000 0.247 81 V C 1.590 177.741 176.094 0.094 0.000 1.051 81 V CA 1.895 64.280 62.300 0.142 0.000 1.036 81 V CB -1.496 30.394 31.823 0.111 0.000 0.654 81 V HN 0.451 nan 8.190 nan 0.000 0.451 89 A N 1.778 124.530 122.820 -0.114 0.000 1.917 89 A HA 0.001 4.321 4.320 0.000 0.000 0.219 89 A C 1.929 179.342 177.584 -0.285 0.000 1.182 89 A CA 2.593 54.506 52.037 -0.207 0.000 0.633 89 A CB -1.263 17.567 19.000 -0.284 0.000 0.819 89 A HN 0.796 nan 8.150 nan 0.000 0.448 90 G N -1.812 106.837 108.800 -0.252 0.000 2.501 90 G HA2 -0.127 3.833 3.960 0.000 0.000 0.220 90 G HA3 -0.127 3.833 3.960 0.000 0.000 0.220 90 G C 1.316 176.182 174.900 -0.057 0.000 1.114 90 G CA 0.898 45.868 45.100 -0.215 0.000 0.757 90 G HN 0.506 nan 8.290 nan 0.000 0.559 91 Q N -0.215 119.571 119.800 -0.023 0.000 2.282 91 Q HA 0.199 4.539 4.340 0.000 0.000 0.206 91 Q C 0.661 176.698 176.000 0.063 0.000 0.878 91 Q CA -0.121 55.697 55.803 0.025 0.000 0.944 91 Q CB 0.857 29.605 28.738 0.018 0.000 1.100 91 Q HN 0.304 nan 8.270 nan 0.000 0.509 92 V N 3.143 123.121 119.914 0.107 0.000 2.655 92 V HA -0.024 4.096 4.120 0.000 0.000 0.300 92 V C -1.282 174.836 176.094 0.042 0.000 1.044 92 V CA -0.624 61.756 62.300 0.133 0.000 1.095 92 V CB 0.633 32.545 31.823 0.148 0.000 0.952 92 V HN 0.073 nan 8.190 nan 0.000 0.485 93 P HA -0.124 nan 4.420 nan 0.000 0.216 93 P C -1.300 175.701 177.300 -0.499 0.000 1.157 93 P CA 1.645 64.642 63.100 -0.171 0.000 0.880 93 P CB -0.921 30.740 31.700 -0.065 0.000 0.791 94 P HA -0.147 nan 4.420 nan 0.000 0.218 94 P C 1.250 178.096 177.300 -0.757 0.000 1.148 94 P CA 1.380 63.720 63.100 -1.267 0.000 0.822 94 P CB -0.614 30.220 31.700 -1.443 0.000 0.784 95 F N -0.614 119.116 119.950 -0.367 0.000 2.259 95 F HA -0.090 4.437 4.527 -0.000 0.000 0.298 95 F C 2.498 178.204 175.800 -0.158 0.000 1.088 95 F CA 0.729 58.581 58.000 -0.246 0.000 1.358 95 F CB -1.771 37.087 39.000 -0.237 0.000 1.040 95 F HN -0.281 nan 8.300 nan 0.000 0.505 96 V N 0.264 120.179 119.914 0.003 0.000 2.295 96 V HA -0.273 3.847 4.120 0.000 0.000 0.246 96 V C 2.400 178.488 176.094 -0.011 0.000 1.049 96 V CA 1.697 63.998 62.300 0.002 0.000 1.024 96 V CB -0.717 31.105 31.823 -0.001 0.000 0.648 96 V HN 0.320 nan 8.190 nan 0.000 0.447 97 L N -0.306 120.887 121.223 -0.049 0.000 2.046 97 L HA -0.133 4.207 4.340 0.000 0.000 0.208 97 L C 2.189 179.056 176.870 -0.004 0.000 1.077 97 L CA 1.853 56.687 54.840 -0.010 0.000 0.747 97 L CB -0.574 41.496 42.059 0.018 0.000 0.896 97 L HN 0.198 nan 8.230 nan 0.000 0.432 98 L N -0.528 120.673 121.223 -0.036 0.000 2.046 98 L HA -0.238 4.102 4.340 0.000 0.000 0.208 98 L C 2.614 179.495 176.870 0.019 0.000 1.077 98 L CA 1.668 56.504 54.840 -0.006 0.000 0.747 98 L CB -0.597 41.447 42.059 -0.024 0.000 0.896 98 L HN 0.241 nan 8.230 nan 0.000 0.432 99 K N -0.702 119.711 120.400 0.022 0.000 2.097 99 K HA -0.111 4.209 4.320 0.000 0.000 0.206 99 K C 2.311 178.924 176.600 0.022 0.000 1.049 99 K CA 1.463 57.764 56.287 0.024 0.000 0.933 99 K CB -0.164 32.351 32.500 0.024 0.000 0.717 99 K HN 0.145 nan 8.250 nan 0.000 0.442 100 S N 0.884 116.598 115.700 0.024 0.000 2.368 100 S HA -0.151 4.319 4.470 0.000 0.000 0.225 100 S C 2.117 176.736 174.600 0.031 0.000 1.030 100 S CA 1.293 59.509 58.200 0.028 0.000 0.999 100 S CB -0.197 63.023 63.200 0.033 0.000 0.844 100 S HN 0.444 nan 8.310 nan 0.000 0.459 101 A N 1.522 124.363 122.820 0.035 0.000 1.898 101 A HA 0.150 4.470 4.320 0.000 0.000 0.216 101 A C 2.360 179.963 177.584 0.032 0.000 1.181 101 A CA 1.637 53.698 52.037 0.040 0.000 0.620 101 A CB -1.117 17.915 19.000 0.054 0.000 0.819 101 A HN 0.509 nan 8.150 nan 0.000 0.442 102 A N -0.333 122.503 122.820 0.027 0.000 1.940 102 A HA -0.186 4.134 4.320 0.000 0.000 0.219 102 A C 2.227 179.820 177.584 0.015 0.000 1.176 102 A CA 1.685 53.734 52.037 0.019 0.000 0.631 102 A CB -0.394 18.615 19.000 0.015 0.000 0.814 102 A HN 0.542 nan 8.150 nan 0.000 0.446 103 R N -1.614 118.896 120.500 0.017 0.000 2.280 103 R HA 0.182 4.522 4.340 0.000 0.000 0.195 103 R C 0.014 176.324 176.300 0.017 0.000 0.935 103 R CA -0.369 55.740 56.100 0.015 0.000 1.033 103 R CB -0.245 30.064 30.300 0.015 0.000 0.964 103 R HN 0.434 nan 8.270 nan 0.000 0.489 104 L N 2.049 123.284 121.223 0.021 0.000 2.628 104 L HA -0.092 4.248 4.340 0.000 0.000 0.274 104 L C 1.297 178.178 176.870 0.019 0.000 1.209 104 L CA 0.516 55.370 54.840 0.022 0.000 0.930 104 L CB 0.970 43.045 42.059 0.027 0.000 1.183 104 L HN 0.068 nan 8.230 nan 0.000 0.492 105 S N 2.886 118.597 115.700 0.018 0.000 2.461 105 S HA 0.045 4.515 4.470 0.000 0.000 0.228 105 S C 0.856 175.466 174.600 0.017 0.000 1.005 105 S CA 0.189 58.399 58.200 0.017 0.000 0.942 105 S CB -0.178 63.031 63.200 0.015 0.000 0.776 105 S HN 0.684 nan 8.310 nan 0.000 0.514 106 K N 1.945 122.356 120.400 0.018 0.000 2.090 106 K HA 0.441 4.761 4.320 0.000 0.000 0.250 106 K C -2.884 173.729 176.600 0.022 0.000 1.004 106 K CA -2.453 53.846 56.287 0.019 0.000 0.919 106 K CB 0.195 32.706 32.500 0.019 0.000 1.045 106 K HN 0.055 nan 8.250 nan 0.000 0.471 107 P HA 0.010 nan 4.420 nan 0.000 0.268 107 P C -1.283 176.035 177.300 0.029 0.000 1.205 107 P CA -0.191 62.925 63.100 0.027 0.000 0.771 107 P CB 0.464 32.184 31.700 0.035 0.000 0.858 108 L N 4.685 125.923 121.223 0.025 0.000 2.372 108 L HA 0.497 4.837 4.340 0.000 0.000 0.274 108 L C -1.172 175.707 176.870 0.014 0.000 0.988 108 L CA -0.250 54.606 54.840 0.026 0.000 0.833 108 L CB 0.627 42.703 42.059 0.029 0.000 1.236 108 L HN 0.228 nan 8.230 nan 0.000 0.410 109 I N 5.957 126.543 120.570 0.028 0.000 2.377 109 I HA 0.454 4.624 4.170 0.000 0.000 0.293 109 I C -0.448 175.675 176.117 0.009 0.000 0.987 109 I CA -0.487 60.825 61.300 0.021 0.000 1.185 109 I CB 1.683 39.750 38.000 0.111 0.000 1.341 109 I HN 0.488 nan 8.210 nan 0.000 0.455 110 I N 4.934 125.473 120.570 -0.050 0.000 2.474 110 I HA 0.613 4.783 4.170 0.000 0.000 0.294 110 I C -0.162 175.899 176.117 -0.093 0.000 1.005 110 I CA -0.613 60.622 61.300 -0.108 0.000 1.113 110 I CB 2.083 39.975 38.000 -0.180 0.000 1.289 110 I HN 0.608 nan 8.210 nan 0.000 0.436 111 A N 6.257 129.021 122.820 -0.093 0.000 2.319 111 A HA 0.756 5.076 4.320 0.000 0.000 0.310 111 A C -0.960 176.601 177.584 -0.039 0.000 1.152 111 A CA -0.478 51.604 52.037 0.075 0.000 0.783 111 A CB 1.261 20.439 19.000 0.297 0.000 1.184 111 A HN 0.415 nan 8.150 nan 0.000 0.474 112 V N 3.411 123.303 119.914 -0.036 0.000 2.417 112 V HA 0.449 4.569 4.120 0.000 0.000 0.291 112 V C -0.051 176.033 176.094 -0.016 0.000 1.024 112 V CA -0.434 61.814 62.300 -0.088 0.000 0.861 112 V CB 1.447 33.215 31.823 -0.092 0.000 0.985 112 V HN 0.920 nan 8.190 nan 0.000 0.436 113 K N 2.645 123.057 120.400 0.019 0.000 2.385 113 K HA 0.775 5.095 4.320 0.000 0.000 0.248 113 K C 0.593 177.181 176.600 -0.020 0.000 0.955 113 K CA -0.076 56.176 56.287 -0.058 0.000 0.816 113 K CB 2.239 34.659 32.500 -0.132 0.000 1.250 113 K HN 0.950 nan 8.250 nan 0.000 0.434 114 G N 0.438 109.196 108.800 -0.069 0.000 2.566 114 G HA2 -0.295 3.665 3.960 0.000 0.000 0.280 114 G HA3 -0.295 3.665 3.960 0.000 0.000 0.280 114 G C -0.210 174.614 174.900 -0.127 0.000 1.225 114 G CA -0.101 44.961 45.100 -0.063 0.000 0.966 114 G HN 0.736 nan 8.290 nan 0.000 0.560 115 V N -1.633 118.237 119.914 -0.073 0.000 2.614 115 V HA 0.693 4.813 4.120 0.000 0.000 0.291 115 V C 0.683 176.737 176.094 -0.066 0.000 1.049 115 V CA 0.463 62.697 62.300 -0.111 0.000 1.038 115 V CB 0.936 32.715 31.823 -0.073 0.000 0.980 115 V HN 2.465 nan 8.190 nan 0.000 0.481 116 A N 6.897 129.639 122.820 -0.132 0.000 2.651 116 A HA 0.771 5.091 4.320 0.000 0.000 0.290 116 A C -0.797 176.796 177.584 0.015 0.000 1.185 116 A CA -0.474 51.586 52.037 0.038 0.000 0.746 116 A CB 0.450 19.509 19.000 0.099 0.000 1.213 116 A HN 0.718 nan 8.150 nan 0.000 0.429 117 I N 1.885 122.458 120.570 0.005 0.000 2.509 117 I HA 0.634 4.804 4.170 0.000 0.000 0.293 117 I C 1.224 177.346 176.117 0.008 0.000 1.020 117 I CA 0.627 61.918 61.300 -0.014 0.000 1.088 117 I CB 0.904 38.889 38.000 -0.025 0.000 1.267 117 I HN 0.997 nan 8.210 nan 0.000 0.430 118 G N 6.113 114.878 108.800 -0.058 0.000 2.646 118 G HA2 -0.360 3.600 3.960 0.000 0.000 0.324 118 G HA3 -0.360 3.600 3.960 0.000 0.000 0.324 118 G C 1.121 176.111 174.900 0.150 0.000 1.195 118 G CA 0.761 45.801 45.100 -0.100 0.000 0.976 118 G HN 0.648 nan 8.290 nan 0.000 0.546 119 I N 2.512 123.216 120.570 0.223 0.000 2.530 119 I HA -0.084 4.086 4.170 0.000 0.000 0.257 119 I C 2.747 178.943 176.117 0.132 0.000 1.179 119 I CA 2.244 63.648 61.300 0.173 0.000 1.440 119 I CB -0.699 37.367 38.000 0.109 0.000 1.087 119 I HN 0.586 nan 8.210 nan 0.000 0.440 120 G N -0.109 108.744 108.800 0.089 0.000 2.450 120 G HA2 -0.191 3.769 3.960 0.000 0.000 0.220 120 G HA3 -0.191 3.769 3.960 0.000 0.000 0.220 120 G C 1.521 176.634 174.900 0.355 0.000 1.130 120 G CA 1.049 46.238 45.100 0.148 0.000 0.760 120 G HN 0.371 nan 8.290 nan 0.000 0.557 121 V N 0.975 121.052 119.914 0.271 0.000 2.492 121 V HA -0.065 4.055 4.120 0.000 0.000 0.241 121 V C 3.207 179.443 176.094 0.237 0.000 1.041 121 V CA 2.129 64.601 62.300 0.286 0.000 1.057 121 V CB -0.334 31.646 31.823 0.262 0.000 0.711 121 V HN 0.587 nan 8.190 nan 0.000 0.468 122 T N -1.240 113.454 114.554 0.234 0.000 2.915 122 T HA -0.138 4.212 4.350 0.000 0.000 0.269 122 T C 1.888 176.684 174.700 0.159 0.000 1.071 122 T CA 1.592 63.817 62.100 0.209 0.000 1.132 122 T CB -0.473 68.549 68.868 0.257 0.000 0.878 122 T HN 0.352 nan 8.240 nan 0.000 0.479 123 I N 0.608 121.283 120.570 0.175 0.000 2.493 123 I HA -0.006 4.164 4.170 0.000 0.000 0.254 123 I C 2.081 178.291 176.117 0.155 0.000 1.160 123 I CA 0.877 62.273 61.300 0.161 0.000 1.445 123 I CB -0.114 38.007 38.000 0.202 0.000 1.086 123 I HN 0.262 nan 8.210 nan 0.000 0.433 124 L N -0.025 121.301 121.223 0.171 0.000 2.191 124 L HA -0.216 4.124 4.340 0.000 0.000 0.212 124 L C 2.222 179.125 176.870 0.054 0.000 1.103 124 L CA 1.075 55.976 54.840 0.102 0.000 0.769 124 L CB -0.634 41.486 42.059 0.102 0.000 0.908 124 L HN 0.285 nan 8.230 nan 0.000 0.438 125 L N -0.359 120.904 121.223 0.067 0.000 2.456 125 L HA -0.129 4.211 4.340 0.000 0.000 0.224 125 L C 2.130 179.019 176.870 0.032 0.000 1.148 125 L CA 0.380 55.244 54.840 0.041 0.000 0.825 125 L CB -0.305 41.785 42.059 0.051 0.000 0.937 125 L HN 0.378 nan 8.230 nan 0.000 0.450 126 Q N -0.253 119.573 119.800 0.043 0.000 2.356 126 Q HA 0.292 4.632 4.340 0.000 0.000 0.205 126 Q C 0.780 176.795 176.000 0.026 0.000 0.901 126 Q CA 0.227 56.050 55.803 0.034 0.000 0.938 126 Q CB 0.211 28.975 28.738 0.045 0.000 1.081 126 Q HN 0.323 nan 8.270 nan 0.000 0.517 127 A N 1.618 124.450 122.820 0.020 0.000 2.354 127 A HA 0.208 4.528 4.320 0.000 0.000 0.269 127 A C 0.472 178.040 177.584 -0.026 0.000 1.109 127 A CA -0.420 51.615 52.037 -0.003 0.000 0.800 127 A CB 0.499 19.487 19.000 -0.020 0.000 1.045 127 A HN -0.014 nan 8.150 nan 0.000 0.489 128 D N 0.898 121.282 120.400 -0.027 0.000 2.149 128 D HA 0.024 4.664 4.640 0.000 0.000 0.201 128 D C 0.166 176.416 176.300 -0.082 0.000 0.972 128 D CA 1.459 55.438 54.000 -0.035 0.000 0.835 128 D CB 0.022 40.816 40.800 -0.011 0.000 0.966 128 D HN 0.481 nan 8.370 nan 0.000 0.476 129 L N 0.356 121.498 121.223 -0.135 0.000 2.431 129 L HA 0.455 4.795 4.340 0.000 0.000 0.266 129 L C -0.993 175.615 176.870 -0.436 0.000 0.978 129 L CA -0.819 53.838 54.840 -0.304 0.000 0.822 129 L CB 3.208 45.081 42.059 -0.311 0.000 1.310 129 L HN -0.361 nan 8.230 nan 0.000 0.409 130 V N 2.061 121.617 119.914 -0.598 0.000 2.638 130 V HA 0.563 4.683 4.120 0.000 0.000 0.306 130 V C -1.087 174.645 176.094 -0.604 0.000 1.052 130 V CA -0.483 61.541 62.300 -0.460 0.000 0.885 130 V CB 2.062 33.762 31.823 -0.205 0.000 0.999 130 V HN 0.385 nan 8.190 nan 0.000 0.424 131 F N 2.321 122.275 119.950 0.007 0.000 2.540 131 F HA 0.900 5.427 4.527 -0.000 0.000 0.317 131 F C 0.330 176.148 175.800 0.029 0.000 1.104 131 F CA -0.692 57.320 58.000 0.021 0.000 0.913 131 F CB 2.218 41.231 39.000 0.021 0.000 1.170 131 F HN 0.630 nan 8.300 nan 0.000 0.450 132 A N 1.713 124.675 122.820 0.237 0.000 2.498 132 A HA 0.721 5.041 4.320 0.000 0.000 0.298 132 A C -1.313 176.333 177.584 0.103 0.000 1.075 132 A CA -0.723 51.410 52.037 0.160 0.000 0.714 132 A CB 1.401 20.549 19.000 0.247 0.000 1.299 132 A HN 0.701 nan 8.150 nan 0.000 0.407 133 D N -0.375 120.043 120.400 0.029 0.000 2.529 133 D HA 0.282 4.922 4.640 0.000 0.000 0.273 133 D C 0.081 176.392 176.300 0.018 0.000 1.197 133 D CA -0.553 53.450 54.000 0.005 0.000 1.070 133 D CB 0.345 41.112 40.800 -0.055 0.000 1.134 133 D HN 0.280 nan 8.370 nan 0.000 0.590 134 N N -1.851 116.854 118.700 0.009 0.000 2.461 134 N HA 0.007 4.747 4.740 0.000 0.000 0.188 134 N C 1.106 176.611 175.510 -0.008 0.000 1.134 134 N CA 0.808 53.870 53.050 0.019 0.000 0.878 134 N CB 0.008 38.509 38.487 0.023 0.000 0.972 134 N HN 0.624 nan 8.380 nan 0.000 0.456 135 T N -2.422 112.112 114.554 -0.034 0.000 3.035 135 T HA 0.118 4.468 4.350 0.000 0.000 0.268 135 T C 0.946 175.586 174.700 -0.101 0.000 1.109 135 T CA 0.002 62.070 62.100 -0.053 0.000 1.119 135 T CB -0.257 68.582 68.868 -0.048 0.000 0.900 135 T HN 0.130 nan 8.240 nan 0.000 0.503 136 A N 1.468 124.212 122.820 -0.127 0.000 2.548 136 A HA 0.518 4.838 4.320 0.000 0.000 0.247 136 A C -0.212 177.120 177.584 -0.420 0.000 1.067 136 A CA -0.347 51.495 52.037 -0.325 0.000 0.757 136 A CB -0.287 18.516 19.000 -0.328 0.000 0.996 136 A HN 0.575 nan 8.150 nan 0.000 0.504 137 L N 3.906 124.799 121.223 -0.550 0.000 2.372 137 L HA 0.760 5.100 4.340 0.000 0.000 0.274 137 L C -1.287 175.197 176.870 -0.642 0.000 0.988 137 L CA -0.168 54.403 54.840 -0.448 0.000 0.833 137 L CB 0.874 42.799 42.059 -0.224 0.000 1.236 137 L HN 0.574 nan 8.230 nan 0.000 0.410 138 F N 3.222 122.897 119.950 -0.458 0.000 2.523 138 F HA 0.769 5.296 4.527 0.000 0.000 0.329 138 F C 0.115 175.455 175.800 -0.766 0.000 1.061 138 F CA -0.392 57.188 58.000 -0.700 0.000 0.967 138 F CB 1.747 39.934 39.000 -1.354 0.000 1.218 138 F HN 0.501 nan 8.300 nan 0.000 0.480 139 Q N 1.654 121.300 119.800 -0.257 0.000 2.545 139 Q HA 0.506 4.846 4.340 0.000 0.000 0.273 139 Q C -2.058 173.945 176.000 0.006 0.000 0.975 139 Q CA -0.536 55.228 55.803 -0.064 0.000 0.876 139 Q CB 2.354 31.063 28.738 -0.048 0.000 1.472 139 Q HN 0.756 nan 8.270 nan 0.000 0.389 140 I N 4.680 125.276 120.570 0.043 0.000 2.555 140 I HA 0.306 4.476 4.170 0.000 0.000 0.275 140 I C -1.874 174.036 176.117 -0.346 0.000 1.082 140 I CA -1.746 59.409 61.300 -0.242 0.000 1.167 140 I CB 1.563 39.509 38.000 -0.090 0.000 1.312 140 I HN 0.430 nan 8.210 nan 0.000 0.493 141 P HA 0.033 nan 4.420 nan 0.000 0.249 141 P C 1.285 178.550 177.300 -0.058 0.000 1.229 141 P CA 0.369 63.375 63.100 -0.156 0.000 0.788 141 P CB 0.059 31.715 31.700 -0.073 0.000 1.072 142 F N 0.507 120.527 119.950 0.117 0.000 2.065 142 F HA -0.195 4.332 4.527 -0.000 0.000 0.298 142 F C 2.546 178.353 175.800 0.011 0.000 1.112 142 F CA 0.956 59.009 58.000 0.087 0.000 1.212 142 F CB -2.067 37.027 39.000 0.157 0.000 0.975 142 F HN -0.220 nan 8.300 nan 0.000 0.476 143 V N 0.373 120.419 119.914 0.220 0.000 2.332 143 V HA -0.306 3.814 4.120 0.000 0.000 0.248 143 V C 2.477 178.595 176.094 0.039 0.000 1.055 143 V CA 2.224 64.585 62.300 0.103 0.000 1.038 143 V CB -1.223 30.658 31.823 0.096 0.000 0.651 143 V HN 0.555 nan 8.190 nan 0.000 0.450 144 S N -0.568 115.155 115.700 0.038 0.000 2.474 144 S HA -0.009 4.461 4.470 0.000 0.000 0.235 144 S C 1.609 176.201 174.600 -0.014 0.000 0.997 144 S CA 1.053 59.259 58.200 0.011 0.000 0.949 144 S CB -0.435 62.775 63.200 0.015 0.000 0.766 144 S HN 0.556 nan 8.310 nan 0.000 0.517 145 L N 0.850 122.061 121.223 -0.021 0.000 2.607 145 L HA 0.357 4.697 4.340 0.000 0.000 0.228 145 L C 1.716 178.505 176.870 -0.135 0.000 1.123 145 L CA 0.281 55.067 54.840 -0.090 0.000 0.890 145 L CB -0.379 41.597 42.059 -0.139 0.000 1.103 145 L HN 0.554 nan 8.230 nan 0.000 0.468 146 G N 0.216 108.958 108.800 -0.097 0.000 2.143 146 G HA2 -0.265 3.695 3.960 0.000 0.000 0.248 146 G HA3 -0.265 3.695 3.960 0.000 0.000 0.248 146 G C 0.237 175.029 174.900 -0.180 0.000 0.991 146 G CA 0.506 45.533 45.100 -0.121 0.000 0.689 146 G HN 0.268 nan 8.290 nan 0.000 0.522 147 L N -0.608 120.504 121.223 -0.185 0.000 2.836 147 L HA 0.892 5.232 4.340 0.000 0.000 0.216 147 L C 1.139 177.909 176.870 -0.166 0.000 1.861 147 L CA -0.239 54.401 54.840 -0.334 0.000 2.145 147 L CB 1.056 42.803 42.059 -0.519 0.000 2.671 147 L HN 0.521 nan 8.230 nan 0.000 0.594 148 S N -2.218 113.390 115.700 -0.154 0.000 2.672 148 S HA 0.583 5.053 4.470 0.000 0.000 0.271 148 S C -2.996 171.604 174.600 -0.001 0.000 1.171 148 S CA -1.248 56.950 58.200 -0.003 0.000 0.817 148 S CB 1.247 64.428 63.200 -0.033 0.000 1.150 148 S HN 0.147 nan 8.310 nan 0.000 0.478 149 P HA 0.374 nan 4.420 nan 0.000 0.269 149 P C -0.592 176.602 177.300 -0.176 0.000 1.215 149 P CA -0.024 63.033 63.100 -0.071 0.000 0.780 149 P CB 0.222 31.976 31.700 0.089 0.000 0.898 150 E N -0.386 119.613 120.200 -0.335 0.000 2.445 150 E HA 0.583 4.933 4.350 0.000 0.000 0.273 150 E C 0.186 176.764 176.600 -0.037 0.000 0.961 150 E CA -1.092 55.195 56.400 -0.189 0.000 0.807 150 E CB 0.549 29.944 29.700 -0.508 0.000 1.362 150 E HN 0.509 nan 8.360 nan 0.000 0.453 151 G N -0.600 108.209 108.800 0.016 0.000 2.168 151 G HA2 -0.148 3.812 3.960 0.000 0.000 0.263 151 G HA3 -0.148 3.812 3.960 0.000 0.000 0.263 151 G C 1.037 175.971 174.900 0.058 0.000 0.977 151 G CA 0.600 45.726 45.100 0.043 0.000 0.659 151 G HN 1.819 nan 8.290 nan 0.000 0.533 152 G N -1.049 107.784 108.800 0.056 0.000 2.153 152 G HA2 0.089 4.049 3.960 0.000 0.000 0.252 152 G HA3 0.089 4.049 3.960 0.000 0.000 0.252 152 G C 1.520 176.456 174.900 0.061 0.000 0.994 152 G CA 1.269 46.400 45.100 0.052 0.000 0.698 152 G HN 2.100 nan 8.290 nan 0.000 0.521 153 A N 0.470 123.340 122.820 0.083 0.000 2.019 153 A HA 0.192 4.512 4.320 0.000 0.000 0.219 153 A C 2.654 180.288 177.584 0.083 0.000 1.164 153 A CA 2.473 54.571 52.037 0.102 0.000 0.644 153 A CB -0.654 18.452 19.000 0.177 0.000 0.805 153 A HN 1.736 nan 8.150 nan 0.000 0.449 154 S N -0.819 114.933 115.700 0.086 0.000 2.442 154 S HA -0.187 4.283 4.470 0.000 0.000 0.236 154 S C 1.758 176.397 174.600 0.066 0.000 1.007 154 S CA 1.415 59.665 58.200 0.083 0.000 0.965 154 S CB -0.246 63.014 63.200 0.100 0.000 0.773 154 S HN 0.735 nan 8.310 nan 0.000 0.504 155 Q N 0.113 119.947 119.800 0.055 0.000 2.462 155 Q HA 0.363 4.703 4.340 0.000 0.000 0.224 155 Q C 2.156 178.173 176.000 0.027 0.000 0.911 155 Q CA 0.301 56.129 55.803 0.043 0.000 0.925 155 Q CB -0.093 28.666 28.738 0.035 0.000 1.063 155 Q HN 0.442 nan 8.270 nan 0.000 0.572 156 L N 0.594 121.833 121.223 0.027 0.000 2.156 156 L HA -0.126 4.214 4.340 0.000 0.000 0.208 156 L C 2.209 179.084 176.870 0.009 0.000 1.095 156 L CA 0.480 55.330 54.840 0.017 0.000 0.770 156 L CB -0.195 41.878 42.059 0.022 0.000 0.914 156 L HN 0.205 nan 8.230 nan 0.000 0.439 157 L N -0.718 120.512 121.223 0.012 0.000 2.109 157 L HA -0.096 4.244 4.340 0.000 0.000 0.207 157 L C 2.317 179.160 176.870 -0.045 0.000 1.086 157 L CA 1.393 56.224 54.840 -0.015 0.000 0.760 157 L CB -0.228 41.826 42.059 -0.008 0.000 0.910 157 L HN -0.097 nan 8.230 nan 0.000 0.437 158 V N -0.349 119.542 119.914 -0.037 0.000 2.343 158 V HA -0.313 3.807 4.120 0.000 0.000 0.247 158 V C 2.514 178.602 176.094 -0.010 0.000 1.051 158 V CA 1.996 64.272 62.300 -0.039 0.000 1.036 158 V CB -0.576 31.259 31.823 0.021 0.000 0.654 158 V HN 0.452 nan 8.190 nan 0.000 0.451 159 K N -0.343 120.057 120.400 0.000 0.000 2.057 159 K HA -0.224 4.096 4.320 0.000 0.000 0.206 159 K C 2.254 178.847 176.600 -0.012 0.000 1.050 159 K CA 1.545 57.833 56.287 0.000 0.000 0.935 159 K CB -0.165 32.338 32.500 0.004 0.000 0.715 159 K HN 0.349 nan 8.250 nan 0.000 0.439 160 Q N 0.500 120.288 119.800 -0.020 0.000 2.096 160 Q HA 0.011 4.351 4.340 0.000 0.000 0.197 160 Q C 1.549 177.524 176.000 -0.042 0.000 0.964 160 Q CA 1.674 57.461 55.803 -0.028 0.000 0.838 160 Q CB 0.107 28.828 28.738 -0.028 0.000 0.906 160 Q HN 0.262 nan 8.270 nan 0.000 0.444 161 A N -1.110 121.676 122.820 -0.057 0.000 2.252 161 A HA 0.585 4.905 4.320 0.000 0.000 0.213 161 A C 0.806 178.351 177.584 -0.065 0.000 1.188 161 A CA 0.518 52.509 52.037 -0.077 0.000 0.863 161 A CB -0.124 18.806 19.000 -0.117 0.000 0.893 161 A HN 0.550 nan 8.150 nan 0.000 0.495 162 G N -1.989 106.782 108.800 -0.049 0.000 2.712 162 G HA2 -0.253 3.707 3.960 0.000 0.000 0.686 162 G HA3 -0.253 3.707 3.960 0.000 0.000 0.686 162 G C 0.152 175.023 174.900 -0.048 0.000 1.321 162 G CA 0.062 45.142 45.100 -0.034 0.000 0.813 162 G HN 0.786 nan 8.290 nan 0.000 0.599 163 Y N 0.376 120.592 120.300 -0.140 0.000 2.145 163 Y HA -0.149 4.401 4.550 0.000 0.000 0.286 163 Y C 2.820 178.656 175.900 -0.108 0.000 1.145 163 Y CA 2.871 60.883 58.100 -0.147 0.000 1.148 163 Y CB -0.259 38.085 38.460 -0.193 0.000 0.981 163 Y HN 0.786 nan 8.280 nan 0.000 0.507 164 H N -1.182 117.914 119.070 0.044 0.000 2.321 164 H HA -0.175 4.381 4.556 0.000 0.000 0.300 164 H C 2.125 177.342 175.328 -0.184 0.000 1.087 164 H CA 1.305 57.326 56.048 -0.045 0.000 1.319 164 H CB 0.012 29.777 29.762 0.006 0.000 1.379 164 H HN 0.066 nan 8.280 nan 0.000 0.501 165 K N 1.148 121.525 120.400 -0.038 0.000 2.057 165 K HA -0.044 4.276 4.320 0.000 0.000 0.206 165 K C 2.246 178.710 176.600 -0.227 0.000 1.050 165 K CA 1.161 57.367 56.287 -0.134 0.000 0.935 165 K CB -0.440 31.986 32.500 -0.123 0.000 0.715 165 K HN 0.243 nan 8.250 nan 0.000 0.439 166 A N 0.756 123.426 122.820 -0.250 0.000 1.873 166 A HA -0.168 4.152 4.320 0.000 0.000 0.218 166 A C 2.412 179.771 177.584 -0.375 0.000 1.193 166 A CA 2.523 54.389 52.037 -0.285 0.000 0.629 166 A CB -1.332 17.497 19.000 -0.285 0.000 0.826 166 A HN 0.423 nan 8.150 nan 0.000 0.447 167 A N -0.483 121.981 122.820 -0.593 0.000 1.908 167 A HA -0.237 4.083 4.320 0.000 0.000 0.218 167 A C 2.063 179.282 177.584 -0.607 0.000 1.181 167 A CA 2.032 53.537 52.037 -0.888 0.000 0.627 167 A CB -0.650 17.692 19.000 -1.097 0.000 0.818 167 A HN 0.735 nan 8.150 nan 0.000 0.445 168 E N -0.122 119.864 120.200 -0.357 0.000 2.058 168 E HA -0.193 4.157 4.350 0.000 0.000 0.194 168 E C 1.886 178.401 176.600 -0.142 0.000 0.997 168 E CA 1.426 57.707 56.400 -0.198 0.000 0.801 168 E CB -0.229 29.374 29.700 -0.162 0.000 0.746 168 E HN 0.647 nan 8.360 nan 0.000 0.450 169 L N 0.309 121.413 121.223 -0.197 0.000 2.179 169 L HA -0.089 4.251 4.340 0.000 0.000 0.208 169 L C 2.453 179.319 176.870 -0.007 0.000 1.096 169 L CA 0.446 55.185 54.840 -0.167 0.000 0.779 169 L CB -0.164 41.681 42.059 -0.356 0.000 0.922 169 L HN 0.230 nan 8.230 nan 0.000 0.443 170 L N -1.863 119.369 121.223 0.015 0.000 2.145 170 L HA -0.051 4.289 4.340 0.000 0.000 0.201 170 L C 2.495 179.546 176.870 0.301 0.000 1.075 170 L CA 0.593 55.531 54.840 0.163 0.000 0.773 170 L CB -0.408 41.761 42.059 0.184 0.000 0.936 170 L HN 0.080 nan 8.230 nan 0.000 0.451 171 F N 0.798 120.755 119.950 0.011 0.000 2.134 171 F HA -0.180 4.347 4.527 0.000 0.000 0.299 171 F C 2.947 178.760 175.800 0.021 0.000 1.097 171 F CA 1.668 59.679 58.000 0.019 0.000 1.264 171 F CB -1.510 37.496 39.000 0.010 0.000 1.001 171 F HN 0.203 nan 8.300 nan 0.000 0.479 172 T N -2.420 112.262 114.554 0.215 0.000 3.067 172 T HA 0.329 4.679 4.350 0.000 0.000 0.261 172 T C 1.531 176.292 174.700 0.103 0.000 1.110 172 T CA 0.589 62.765 62.100 0.127 0.000 1.113 172 T CB -0.432 68.490 68.868 0.089 0.000 0.917 172 T HN 0.382 nan 8.240 nan 0.000 0.499 173 A N 1.593 124.480 122.820 0.111 0.000 2.798 173 A HA -0.228 4.092 4.320 0.000 0.000 0.282 173 A C 0.604 178.247 177.584 0.098 0.000 1.464 173 A CA 1.385 53.474 52.037 0.088 0.000 0.844 173 A CB -2.538 16.498 19.000 0.061 0.000 1.006 173 A HN 1.015 nan 8.150 nan 0.000 0.577 174 K N 0.038 120.516 120.400 0.130 0.000 2.202 174 K HA 0.470 4.790 4.320 0.000 0.000 0.264 174 K C -0.084 176.652 176.600 0.227 0.000 1.010 174 K CA -0.443 55.933 56.287 0.147 0.000 0.940 174 K CB 0.812 33.391 32.500 0.131 0.000 0.983 174 K HN 0.327 nan 8.250 nan 0.000 0.475 175 K N 1.733 122.222 120.400 0.148 0.000 2.382 175 K HA 0.116 4.436 4.320 0.000 0.000 0.275 175 K C -0.527 176.219 176.600 0.244 0.000 1.009 175 K CA -0.018 56.336 56.287 0.113 0.000 0.970 175 K CB 0.164 32.685 32.500 0.036 0.000 0.934 175 K HN 0.556 nan 8.250 nan 0.000 0.479 176 F N -0.148 119.874 119.950 0.119 0.000 2.626 176 F HA 0.440 4.967 4.527 0.000 0.000 0.311 176 F C -0.492 175.447 175.800 0.231 0.000 1.088 176 F CA -1.537 56.543 58.000 0.133 0.000 0.949 176 F CB 0.839 39.891 39.000 0.086 0.000 1.322 176 F HN 0.471 nan 8.300 nan 0.000 0.461 177 N N 1.215 120.124 118.700 0.349 0.000 2.491 177 N HA 0.546 5.286 4.740 0.000 0.000 0.279 177 N C 0.699 176.457 175.510 0.414 0.000 1.236 177 N CA -0.243 52.975 53.050 0.281 0.000 0.982 177 N CB 0.586 39.170 38.487 0.161 0.000 1.194 177 N HN 0.906 nan 8.380 nan 0.000 0.582 178 A N -0.517 122.519 122.820 0.360 0.000 1.940 178 A HA -0.223 4.097 4.320 0.000 0.000 0.219 178 A C 1.956 179.662 177.584 0.205 0.000 1.176 178 A CA 2.120 54.387 52.037 0.384 0.000 0.631 178 A CB -1.118 18.037 19.000 0.258 0.000 0.814 178 A HN 0.874 nan 8.150 nan 0.000 0.446 179 E N -0.416 119.876 120.200 0.152 0.000 2.106 179 E HA -0.104 4.246 4.350 0.000 0.000 0.192 179 E C 1.919 178.565 176.600 0.077 0.000 0.984 179 E CA 1.917 58.374 56.400 0.094 0.000 0.806 179 E CB -0.565 29.180 29.700 0.075 0.000 0.750 179 E HN 0.475 nan 8.360 nan 0.000 0.458 180 T N 0.058 114.684 114.554 0.119 0.000 2.777 180 T HA -0.080 4.270 4.350 0.000 0.000 0.266 180 T C 1.791 176.499 174.700 0.012 0.000 1.040 180 T CA 1.379 63.526 62.100 0.077 0.000 1.141 180 T CB -0.469 68.494 68.868 0.158 0.000 0.868 180 T HN 0.363 nan 8.240 nan 0.000 0.444 181 A N 1.172 124.032 122.820 0.067 0.000 1.933 181 A HA -0.016 4.304 4.320 0.000 0.000 0.218 181 A C 2.219 179.734 177.584 -0.115 0.000 1.175 181 A CA 1.237 53.192 52.037 -0.138 0.000 0.628 181 A CB -0.801 17.815 19.000 -0.641 0.000 0.814 181 A HN 0.409 nan 8.150 nan 0.000 0.444 182 L N -0.058 121.142 121.223 -0.039 0.000 1.970 182 L HA -0.234 4.106 4.340 0.000 0.000 0.212 182 L C 2.513 179.365 176.870 -0.031 0.000 1.071 182 L CA 2.494 57.322 54.840 -0.019 0.000 0.751 182 L CB -0.680 41.392 42.059 0.022 0.000 0.889 182 L HN 0.514 nan 8.230 nan 0.000 0.432 183 Q N -0.921 118.862 119.800 -0.029 0.000 2.291 183 Q HA -0.071 4.269 4.340 0.000 0.000 0.205 183 Q C 1.930 177.894 176.000 -0.060 0.000 0.970 183 Q CA 1.094 56.876 55.803 -0.035 0.000 0.876 183 Q CB -0.268 28.453 28.738 -0.029 0.000 0.935 183 Q HN 0.681 nan 8.270 nan 0.000 0.455 184 A N -0.028 122.737 122.820 -0.092 0.000 2.218 184 A HA 0.293 4.613 4.320 0.000 0.000 0.209 184 A C 1.577 179.105 177.584 -0.093 0.000 1.168 184 A CA 0.734 52.700 52.037 -0.118 0.000 0.804 184 A CB -0.190 18.692 19.000 -0.196 0.000 0.834 184 A HN 0.435 nan 8.150 nan 0.000 0.482 185 G N -1.017 107.738 108.800 -0.076 0.000 2.159 185 G HA2 -0.288 3.672 3.960 0.000 0.000 0.256 185 G HA3 -0.288 3.672 3.960 0.000 0.000 0.256 185 G C 0.830 175.685 174.900 -0.074 0.000 0.977 185 G CA 0.571 45.633 45.100 -0.063 0.000 0.652 185 G HN 0.428 nan 8.290 nan 0.000 0.531 186 L N -0.663 120.502 121.223 -0.097 0.000 2.156 186 L HA 0.169 4.509 4.340 0.000 0.000 0.208 186 L C 1.170 177.975 176.870 -0.109 0.000 1.095 186 L CA 0.927 55.704 54.840 -0.105 0.000 0.770 186 L CB -0.042 41.928 42.059 -0.148 0.000 0.914 186 L HN 0.195 nan 8.230 nan 0.000 0.439 187 V N -0.255 119.595 119.914 -0.107 0.000 2.459 187 V HA 0.149 4.269 4.120 0.000 0.000 0.295 187 V C 0.327 176.381 176.094 -0.067 0.000 1.029 187 V CA -0.545 61.711 62.300 -0.073 0.000 0.874 187 V CB 1.729 33.548 31.823 -0.006 0.000 0.985 187 V HN 0.092 nan 8.190 nan 0.000 0.438 188 N N 2.182 120.811 118.700 -0.119 0.000 2.171 188 N HA -0.008 4.732 4.740 0.000 0.000 0.184 188 N C 0.435 175.975 175.510 0.051 0.000 1.021 188 N CA 0.989 53.994 53.050 -0.075 0.000 0.854 188 N CB 0.355 38.724 38.487 -0.197 0.000 0.994 188 N HN 0.801 nan 8.380 nan 0.000 0.426 189 E N -0.414 119.876 120.200 0.148 0.000 2.352 189 E HA 0.314 4.664 4.350 0.000 0.000 0.280 189 E C -1.442 175.280 176.600 0.203 0.000 0.930 189 E CA -0.483 56.036 56.400 0.198 0.000 0.765 189 E CB 1.503 31.364 29.700 0.269 0.000 1.219 189 E HN -0.055 nan 8.360 nan 0.000 0.434 190 I N 4.485 125.132 120.570 0.129 0.000 2.325 190 I HA 0.295 4.465 4.170 0.000 0.000 0.291 190 I C 0.259 176.421 176.117 0.074 0.000 1.019 190 I CA -0.623 60.742 61.300 0.108 0.000 1.302 190 I CB 0.884 38.935 38.000 0.085 0.000 1.401 190 I HN 0.291 nan 8.210 nan 0.000 0.485 191 V N 2.774 122.721 119.914 0.055 0.000 3.155 191 V HA 0.519 4.639 4.120 0.000 0.000 0.313 191 V C 0.588 176.671 176.094 -0.019 0.000 1.162 191 V CA -0.628 61.674 62.300 0.003 0.000 1.048 191 V CB 2.139 33.934 31.823 -0.046 0.000 1.092 191 V HN 0.589 nan 8.190 nan 0.000 0.447 192 E N 0.655 120.832 120.200 -0.038 0.000 2.076 192 E HA 0.017 4.367 4.350 0.000 0.000 0.190 192 E C -0.048 176.514 176.600 -0.065 0.000 0.979 192 E CA 1.682 58.056 56.400 -0.043 0.000 0.807 192 E CB 0.210 29.887 29.700 -0.039 0.000 0.761 192 E HN 0.919 nan 8.360 nan 0.000 0.454 193 D N -0.807 119.547 120.400 -0.077 0.000 2.375 193 D HA 0.301 4.941 4.640 0.000 0.000 0.259 193 D C 0.418 176.661 176.300 -0.095 0.000 1.235 193 D CA -0.037 53.903 54.000 -0.100 0.000 0.924 193 D CB 1.034 41.791 40.800 -0.072 0.000 1.143 193 D HN -0.066 nan 8.370 nan 0.000 0.529 194 A N 3.131 125.880 122.820 -0.118 0.000 1.908 194 A HA -0.220 4.100 4.320 0.000 0.000 0.218 194 A C 1.351 179.011 177.584 0.128 0.000 1.181 194 A CA 1.304 53.334 52.037 -0.010 0.000 0.627 194 A CB -0.743 18.259 19.000 0.004 0.000 0.818 194 A HN 0.630 nan 8.150 nan 0.000 0.445 195 Y N -0.435 119.853 120.300 -0.021 0.000 2.242 195 Y HA 0.005 4.554 4.550 -0.000 0.000 0.291 195 Y C 2.918 178.795 175.900 -0.038 0.000 1.137 195 Y CA 0.174 58.263 58.100 -0.018 0.000 1.181 195 Y CB -1.300 37.150 38.460 -0.016 0.000 0.989 195 Y HN 0.341 nan 8.280 nan 0.000 0.527 196 A N -0.591 122.283 122.820 0.090 0.000 1.929 196 A HA -0.117 4.203 4.320 0.000 0.000 0.216 196 A C 2.344 179.893 177.584 -0.059 0.000 1.176 196 A CA 1.915 53.960 52.037 0.013 0.000 0.628 196 A CB -1.078 17.916 19.000 -0.010 0.000 0.816 196 A HN 0.388 nan 8.150 nan 0.000 0.444 197 T N 0.418 114.890 114.554 -0.137 0.000 2.708 197 T HA -0.046 4.304 4.350 0.000 0.000 0.266 197 T C 2.261 176.753 174.700 -0.346 0.000 1.037 197 T CA 1.619 63.518 62.100 -0.334 0.000 1.146 197 T CB -0.469 68.062 68.868 -0.561 0.000 0.865 197 T HN 0.585 nan 8.240 nan 0.000 0.435 198 A N 1.330 124.060 122.820 -0.150 0.000 1.883 198 A HA -0.218 4.102 4.320 0.000 0.000 0.217 198 A C 2.266 179.887 177.584 0.061 0.000 1.186 198 A CA 2.221 54.315 52.037 0.095 0.000 0.624 198 A CB -0.798 18.327 19.000 0.208 0.000 0.822 198 A HN 0.496 nan 8.150 nan 0.000 0.444 199 Q N -0.198 119.618 119.800 0.027 0.000 2.079 199 Q HA 0.039 4.379 4.340 0.000 0.000 0.200 199 Q C 1.999 178.010 176.000 0.019 0.000 0.974 199 Q CA 2.180 57.998 55.803 0.026 0.000 0.840 199 Q CB -0.621 28.129 28.738 0.019 0.000 0.898 199 Q HN 0.521 nan 8.270 nan 0.000 0.430 200 A N -0.388 122.424 122.820 -0.013 0.000 1.877 200 A HA -0.189 4.131 4.320 0.000 0.000 0.216 200 A C 2.330 179.930 177.584 0.026 0.000 1.186 200 A CA 2.059 54.090 52.037 -0.011 0.000 0.620 200 A CB -1.184 17.782 19.000 -0.057 0.000 0.822 200 A HN 0.519 nan 8.150 nan 0.000 0.443 201 T N 0.299 114.860 114.554 0.012 0.000 2.746 201 T HA -0.004 4.346 4.350 0.000 0.000 0.267 201 T C 2.243 177.035 174.700 0.153 0.000 1.039 201 T CA 1.568 63.730 62.100 0.102 0.000 1.142 201 T CB -0.509 68.469 68.868 0.184 0.000 0.866 201 T HN 0.611 nan 8.240 nan 0.000 0.444 202 A N 1.508 124.400 122.820 0.120 0.000 1.883 202 A HA -0.237 4.083 4.320 0.000 0.000 0.217 202 A C 2.288 179.915 177.584 0.073 0.000 1.186 202 A CA 1.871 53.964 52.037 0.094 0.000 0.624 202 A CB -0.783 18.260 19.000 0.072 0.000 0.822 202 A HN 0.559 nan 8.150 nan 0.000 0.444 203 Q N -1.859 117.981 119.800 0.068 0.000 2.084 203 Q HA -0.235 4.105 4.340 0.000 0.000 0.202 203 Q C 2.062 178.102 176.000 0.067 0.000 0.978 203 Q CA 1.834 57.669 55.803 0.053 0.000 0.844 203 Q CB -0.319 28.448 28.738 0.047 0.000 0.898 203 Q HN 0.970 nan 8.270 nan 0.000 0.426 204 H N 0.346 119.427 119.070 0.019 0.000 2.389 204 H HA -0.050 4.505 4.556 -0.000 0.000 0.299 204 H C 1.740 177.083 175.328 0.025 0.000 1.081 204 H CA 1.309 57.369 56.048 0.019 0.000 1.345 204 H CB -0.024 29.750 29.762 0.021 0.000 1.393 204 H HN 0.122 nan 8.280 nan 0.000 0.520 205 L N 0.125 121.350 121.223 0.003 0.000 2.093 205 L HA -0.121 4.219 4.340 0.000 0.000 0.208 205 L C 2.670 179.494 176.870 -0.077 0.000 1.085 205 L CA 1.576 56.382 54.840 -0.057 0.000 0.755 205 L CB -0.790 41.300 42.059 0.051 0.000 0.904 205 L HN 0.538 nan 8.230 nan 0.000 0.435 206 T N -2.602 111.931 114.554 -0.035 0.000 2.977 206 T HA -0.098 4.252 4.350 0.000 0.000 0.271 206 T C 1.616 176.284 174.700 -0.054 0.000 1.105 206 T CA 0.952 63.035 62.100 -0.030 0.000 1.116 206 T CB -0.178 68.686 68.868 -0.008 0.000 0.878 206 T HN 0.325 nan 8.240 nan 0.000 0.509 207 A N 0.376 123.138 122.820 -0.097 0.000 2.178 207 A HA 0.539 4.859 4.320 0.000 0.000 0.211 207 A C 1.014 178.527 177.584 -0.117 0.000 1.157 207 A CA -0.200 51.777 52.037 -0.099 0.000 0.780 207 A CB -0.210 18.728 19.000 -0.104 0.000 0.828 207 A HN 0.556 nan 8.150 nan 0.000 0.476 208 L N -0.226 120.909 121.223 -0.146 0.000 2.431 208 L HA 0.344 4.684 4.340 0.000 0.000 0.260 208 L C -2.337 174.498 176.870 -0.058 0.000 1.098 208 L CA -2.346 52.427 54.840 -0.111 0.000 0.800 208 L CB 0.242 42.222 42.059 -0.131 0.000 1.210 208 L HN -0.059 nan 8.230 nan 0.000 0.465 209 P HA 0.005 nan 4.420 nan 0.000 0.265 209 P C 0.326 177.617 177.300 -0.016 0.000 1.222 209 P CA -0.198 62.889 63.100 -0.022 0.000 0.767 209 P CB 0.662 32.354 31.700 -0.014 0.000 0.801 210 L N 5.166 126.381 121.223 -0.012 0.000 2.042 210 L HA -0.207 4.133 4.340 0.000 0.000 0.210 210 L C 2.187 179.057 176.870 -0.001 0.000 1.076 210 L CA 2.281 57.118 54.840 -0.006 0.000 0.749 210 L CB -1.357 40.700 42.059 -0.003 0.000 0.893 210 L HN 0.410 nan 8.230 nan 0.000 0.432 211 A N -1.919 120.900 122.820 -0.001 0.000 1.986 211 A HA -0.225 4.095 4.320 0.000 0.000 0.220 211 A C 2.433 180.019 177.584 0.004 0.000 1.171 211 A CA 2.197 54.235 52.037 0.003 0.000 0.640 211 A CB -0.806 18.195 19.000 0.002 0.000 0.811 211 A HN 0.531 nan 8.150 nan 0.000 0.451 212 S N -0.749 114.952 115.700 0.003 0.000 2.406 212 S HA 0.091 4.561 4.470 0.000 0.000 0.224 212 S C 1.772 176.377 174.600 0.009 0.000 1.030 212 S CA 0.781 58.984 58.200 0.005 0.000 0.958 212 S CB -0.301 62.901 63.200 0.003 0.000 0.811 212 S HN 0.512 nan 8.310 nan 0.000 0.489 213 L N 1.335 122.563 121.223 0.007 0.000 2.017 213 L HA -0.132 4.208 4.340 0.000 0.000 0.208 213 L C 2.423 179.301 176.870 0.015 0.000 1.073 213 L CA 1.293 56.141 54.840 0.012 0.000 0.745 213 L CB -0.405 41.660 42.059 0.010 0.000 0.894 213 L HN 0.235 nan 8.230 nan 0.000 0.432 214 K N -0.510 119.897 120.400 0.012 0.000 2.057 214 K HA -0.248 4.072 4.320 0.000 0.000 0.207 214 K C 2.155 178.765 176.600 0.016 0.000 1.049 214 K CA 1.460 57.756 56.287 0.014 0.000 0.931 214 K CB -0.129 32.378 32.500 0.012 0.000 0.714 214 K HN 0.108 nan 8.250 nan 0.000 0.440 215 Q N 0.805 120.614 119.800 0.015 0.000 2.119 215 Q HA -0.099 4.241 4.340 0.000 0.000 0.201 215 Q C 1.761 177.773 176.000 0.020 0.000 0.972 215 Q CA 1.954 57.767 55.803 0.016 0.000 0.847 215 Q CB -0.320 28.426 28.738 0.013 0.000 0.903 215 Q HN 0.174 nan 8.270 nan 0.000 0.433 216 T N 0.393 114.959 114.554 0.020 0.000 2.708 216 T HA -0.160 4.190 4.350 0.000 0.000 0.266 216 T C 1.590 176.307 174.700 0.029 0.000 1.037 216 T CA 1.602 63.716 62.100 0.023 0.000 1.146 216 T CB -0.243 68.638 68.868 0.022 0.000 0.865 216 T HN 0.352 nan 8.240 nan 0.000 0.435 217 K N 0.856 121.271 120.400 0.026 0.000 2.097 217 K HA -0.006 4.314 4.320 0.000 0.000 0.206 217 K C 2.443 179.063 176.600 0.032 0.000 1.049 217 K CA 1.129 57.432 56.287 0.027 0.000 0.933 217 K CB -0.266 32.247 32.500 0.022 0.000 0.717 217 K HN 0.281 nan 8.250 nan 0.000 0.442 218 A N 1.008 123.847 122.820 0.031 0.000 1.930 218 A HA -0.094 4.226 4.320 0.000 0.000 0.217 218 A C 2.054 179.672 177.584 0.057 0.000 1.175 218 A CA 1.108 53.166 52.037 0.036 0.000 0.627 218 A CB -0.484 18.534 19.000 0.029 0.000 0.815 218 A HN 0.293 nan 8.150 nan 0.000 0.443 219 L N -1.210 120.047 121.223 0.057 0.000 2.056 219 L HA -0.177 4.163 4.340 0.000 0.000 0.207 219 L C 2.819 179.766 176.870 0.129 0.000 1.078 219 L CA 1.465 56.351 54.840 0.076 0.000 0.749 219 L CB -0.454 41.628 42.059 0.039 0.000 0.901 219 L HN 0.400 nan 8.230 nan 0.000 0.433 220 M N -0.515 119.142 119.600 0.095 0.000 2.213 220 M HA -0.182 4.298 4.480 0.000 0.000 0.263 220 M C 1.004 177.369 176.300 0.108 0.000 1.062 220 M CA 1.594 56.959 55.300 0.109 0.000 1.105 220 M CB -0.157 32.478 32.600 0.058 0.000 1.385 220 M HN 0.063 nan 8.290 nan 0.000 0.417 221 K N 0.090 120.525 120.400 0.057 0.000 2.811 221 K HA 0.095 4.415 4.320 0.000 0.000 0.217 221 K C 0.708 177.277 176.600 -0.052 0.000 1.115 221 K CA -0.073 56.200 56.287 -0.023 0.000 1.179 221 K CB -0.270 32.221 32.500 -0.015 0.000 0.994 221 K HN 0.499 nan 8.250 nan 0.000 0.464 222 H N 0.098 119.170 119.070 0.004 0.000 2.457 222 H HA -0.130 4.426 4.556 0.000 0.000 0.297 222 H C 0.967 176.296 175.328 0.002 0.000 1.092 222 H CA 1.651 57.701 56.048 0.003 0.000 1.309 222 H CB -0.111 29.652 29.762 0.002 0.000 1.382 222 H HN 0.226 nan 8.280 nan 0.000 0.535 223 D N 0.869 120.888 120.400 -0.635 0.000 2.370 223 D HA -0.044 4.596 4.640 0.000 0.000 0.230 223 D C 1.638 177.833 176.300 -0.176 0.000 1.143 223 D CA -0.292 53.486 54.000 -0.370 0.000 0.834 223 D CB -0.166 40.359 40.800 -0.458 0.000 0.944 223 D HN 0.370 nan 8.370 nan 0.000 0.504 224 L N 1.103 122.256 121.223 -0.117 0.000 2.079 224 L HA -0.174 4.166 4.340 0.000 0.000 0.210 224 L C 0.962 177.807 176.870 -0.041 0.000 1.081 224 L CA 1.938 56.741 54.840 -0.061 0.000 0.752 224 L CB -0.565 41.474 42.059 -0.033 0.000 0.896 224 L HN -0.125 nan 8.230 nan 0.000 0.433 225 D N -1.260 119.119 120.400 -0.035 0.000 2.104 225 D HA -0.270 4.370 4.640 0.000 0.000 0.194 225 D C 2.059 178.342 176.300 -0.028 0.000 0.994 225 D CA 1.474 55.460 54.000 -0.023 0.000 0.830 225 D CB -0.221 40.571 40.800 -0.014 0.000 0.959 225 D HN 0.472 nan 8.370 nan 0.000 0.452 226 Q N 0.304 120.081 119.800 -0.038 0.000 2.124 226 Q HA -0.160 4.180 4.340 0.000 0.000 0.202 226 Q C 2.163 178.143 176.000 -0.032 0.000 0.977 226 Q CA 1.001 56.781 55.803 -0.038 0.000 0.850 226 Q CB -0.060 28.652 28.738 -0.044 0.000 0.901 226 Q HN 0.404 nan 8.270 nan 0.000 0.429 227 I N 0.625 121.173 120.570 -0.037 0.000 2.252 227 I HA -0.278 3.892 4.170 0.000 0.000 0.245 227 I C 2.258 178.370 176.117 -0.009 0.000 1.102 227 I CA 0.592 61.879 61.300 -0.022 0.000 1.385 227 I CB -0.270 37.712 38.000 -0.029 0.000 1.064 227 I HN 0.241 nan 8.210 nan 0.000 0.414 228 I N 0.916 121.479 120.570 -0.012 0.000 2.179 228 I HA -0.256 3.914 4.170 0.000 0.000 0.242 228 I C 2.459 178.570 176.117 -0.009 0.000 1.088 228 I CA 1.715 63.011 61.300 -0.007 0.000 1.357 228 I CB -1.186 36.809 38.000 -0.008 0.000 1.051 228 I HN 0.342 nan 8.210 nan 0.000 0.409 229 E N 0.121 120.313 120.200 -0.013 0.000 2.058 229 E HA -0.293 4.057 4.350 0.000 0.000 0.194 229 E C 2.349 178.954 176.600 0.008 0.000 0.997 229 E CA 1.834 58.226 56.400 -0.013 0.000 0.801 229 E CB -0.350 29.332 29.700 -0.029 0.000 0.746 229 E HN 0.535 nan 8.360 nan 0.000 0.450 230 C N 0.891 120.197 119.300 0.009 0.000 2.413 230 C HA -0.158 4.302 4.460 0.000 0.000 0.276 230 C C 2.618 177.636 174.990 0.046 0.000 1.236 230 C CA 0.653 59.698 59.018 0.044 0.000 1.735 230 C CB -0.994 26.765 27.740 0.031 0.000 2.031 230 C HN 0.361 nan 8.230 nan 0.000 0.474 231 I N 0.849 121.430 120.570 0.019 0.000 2.208 231 I HA -0.183 3.987 4.170 0.000 0.000 0.245 231 I C 2.267 178.335 176.117 -0.080 0.000 1.097 231 I CA 2.018 63.321 61.300 0.006 0.000 1.363 231 I CB -0.587 37.432 38.000 0.031 0.000 1.051 231 I HN 0.372 nan 8.210 nan 0.000 0.413 232 D N -0.452 119.904 120.400 -0.073 0.000 2.117 232 D HA -0.216 4.424 4.640 0.000 0.000 0.198 232 D C 2.026 178.246 176.300 -0.133 0.000 0.982 232 D CA 1.366 55.282 54.000 -0.140 0.000 0.828 232 D CB -0.297 40.458 40.800 -0.075 0.000 0.967 232 D HN 0.391 nan 8.370 nan 0.000 0.464 233 H N 1.238 120.231 119.070 -0.129 0.000 2.321 233 H HA -0.037 4.519 4.556 0.000 0.000 0.300 233 H C 1.789 177.051 175.328 -0.110 0.000 1.087 233 H CA 1.841 57.827 56.048 -0.103 0.000 1.319 233 H CB 0.093 29.819 29.762 -0.060 0.000 1.379 233 H HN 0.130 nan 8.280 nan 0.000 0.501 234 E N -0.184 119.947 120.200 -0.115 0.000 2.118 234 E HA -0.218 4.132 4.350 0.000 0.000 0.195 234 E C 2.356 178.815 176.600 -0.235 0.000 0.992 234 E CA 0.845 57.159 56.400 -0.143 0.000 0.804 234 E CB -0.204 29.479 29.700 -0.029 0.000 0.741 234 E HN 0.628 nan 8.360 nan 0.000 0.458 235 A N 1.485 124.023 122.820 -0.471 0.000 1.908 235 A HA -0.255 4.065 4.320 0.000 0.000 0.218 235 A C 1.958 179.245 177.584 -0.495 0.000 1.181 235 A CA 1.451 52.901 52.037 -0.977 0.000 0.627 235 A CB -0.371 17.693 19.000 -1.560 0.000 0.818 235 A HN 0.175 nan 8.150 nan 0.000 0.445 236 E N -0.430 119.557 120.200 -0.354 0.000 2.031 236 E HA -0.182 4.168 4.350 0.000 0.000 0.193 236 E C 1.966 178.462 176.600 -0.174 0.000 0.994 236 E CA 1.372 57.632 56.400 -0.233 0.000 0.800 236 E CB -0.342 29.235 29.700 -0.205 0.000 0.752 236 E HN 0.690 nan 8.360 nan 0.000 0.447 237 I N 0.614 121.054 120.570 -0.216 0.000 2.208 237 I HA -0.289 3.881 4.170 0.000 0.000 0.245 237 I C 2.342 178.418 176.117 -0.067 0.000 1.097 237 I CA 1.179 62.386 61.300 -0.154 0.000 1.363 237 I CB -0.244 37.643 38.000 -0.188 0.000 1.051 237 I HN 0.059 nan 8.210 nan 0.000 0.413 238 F N 0.606 120.448 119.950 -0.180 0.000 2.102 238 F HA -0.282 4.245 4.527 0.000 0.000 0.298 238 F C 2.477 178.219 175.800 -0.097 0.000 1.105 238 F CA 1.539 59.473 58.000 -0.110 0.000 1.239 238 F CB -0.012 38.974 39.000 -0.022 0.000 0.991 238 F HN -0.052 nan 8.300 nan 0.000 0.474 239 M N 0.032 119.725 119.600 0.155 0.000 2.296 239 M HA -0.166 4.314 4.480 0.000 0.000 0.265 239 M C 2.001 178.270 176.300 -0.052 0.000 1.064 239 M CA 1.335 56.655 55.300 0.034 0.000 1.109 239 M CB -1.361 31.219 32.600 -0.033 0.000 1.396 239 M HN 0.309 nan 8.290 nan 0.000 0.430 240 Q N -0.195 119.562 119.800 -0.072 0.000 2.030 240 Q HA -0.144 4.196 4.340 0.000 0.000 0.204 240 Q C 2.145 178.080 176.000 -0.109 0.000 0.986 240 Q CA 1.218 56.973 55.803 -0.079 0.000 0.843 240 Q CB -0.179 28.511 28.738 -0.080 0.000 0.904 240 Q HN 0.343 nan 8.270 nan 0.000 0.420 241 R N 0.349 120.747 120.500 -0.170 0.000 2.170 241 R HA -0.123 4.217 4.340 0.000 0.000 0.242 241 R C 2.318 178.480 176.300 -0.231 0.000 1.145 241 R CA 1.424 57.386 56.100 -0.229 0.000 0.984 241 R CB -1.258 28.829 30.300 -0.355 0.000 0.869 241 R HN 0.401 nan 8.270 nan 0.000 0.455 242 V N -0.684 119.103 119.914 -0.212 0.000 3.305 242 V HA -0.088 4.032 4.120 0.000 0.000 0.269 242 V C 1.135 177.205 176.094 -0.040 0.000 1.157 242 V CA 1.259 63.484 62.300 -0.125 0.000 1.157 242 V CB -0.438 31.380 31.823 -0.008 0.000 0.772 242 V HN 0.245 nan 8.190 nan 0.000 0.498 243 Q N 1.470 121.241 119.800 -0.050 0.000 2.172 243 Q HA 0.311 4.651 4.340 0.000 0.000 0.217 243 Q C 0.689 176.667 176.000 -0.037 0.000 0.832 243 Q CA 0.367 56.159 55.803 -0.019 0.000 1.010 243 Q CB 0.726 29.460 28.738 -0.007 0.000 1.133 243 Q HN 0.814 nan 8.270 nan 0.000 0.489 244 S N -0.295 115.367 115.700 -0.064 0.000 2.632 244 S HA 0.306 4.776 4.470 0.000 0.000 0.271 244 S C -2.040 172.528 174.600 -0.053 0.000 1.260 244 S CA -1.250 56.912 58.200 -0.063 0.000 1.010 244 S CB 1.347 64.495 63.200 -0.087 0.000 0.965 244 S HN -0.190 nan 8.310 nan 0.000 0.534 245 P HA -0.074 nan 4.420 nan 0.000 0.215 245 P C 0.988 178.262 177.300 -0.044 0.000 1.153 245 P CA 1.232 64.311 63.100 -0.036 0.000 0.853 245 P CB -0.006 31.675 31.700 -0.031 0.000 0.788 246 E N -0.776 119.390 120.200 -0.056 0.000 2.038 246 E HA -0.213 4.137 4.350 0.000 0.000 0.195 246 E C 2.021 178.573 176.600 -0.081 0.000 1.000 246 E CA 1.451 57.812 56.400 -0.065 0.000 0.803 246 E CB -1.003 28.653 29.700 -0.072 0.000 0.750 246 E HN 0.209 nan 8.360 nan 0.000 0.448 247 M N 0.454 119.990 119.600 -0.107 0.000 2.065 247 M HA -0.179 4.301 4.480 0.000 0.000 0.259 247 M C 2.082 178.331 176.300 -0.085 0.000 1.071 247 M CA 1.577 56.796 55.300 -0.136 0.000 1.109 247 M CB -0.409 32.088 32.600 -0.171 0.000 1.313 247 M HN 0.179 nan 8.290 nan 0.000 0.408 248 L N 0.209 121.400 121.223 -0.052 0.000 2.103 248 L HA -0.278 4.062 4.340 0.000 0.000 0.215 248 L C 2.419 179.277 176.870 -0.020 0.000 1.080 248 L CA 2.216 57.042 54.840 -0.022 0.000 0.764 248 L CB -0.517 41.534 42.059 -0.014 0.000 0.890 248 L HN 0.559 nan 8.230 nan 0.000 0.435 249 E N 0.157 120.339 120.200 -0.030 0.000 2.208 249 E HA -0.022 4.328 4.350 0.000 0.000 0.193 249 E C 1.062 177.648 176.600 -0.023 0.000 0.988 249 E CA 0.742 57.128 56.400 -0.023 0.000 0.828 249 E CB -0.045 29.639 29.700 -0.026 0.000 0.763 249 E HN 0.503 nan 8.360 nan 0.000 0.478 250 A N 0.000 122.796 122.820 -0.039 0.000 2.254 250 A HA 0.000 4.320 4.320 0.000 0.000 0.244 250 A CA 0.000 52.015 52.037 -0.037 0.000 0.836 250 A CB 0.000 18.953 19.000 -0.078 0.000 0.831 250 A HN 0.000 nan 8.150 nan 0.000 0.486