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 1ja9_1_A DATA FIRST_RESID 24 DATA SEQUENCE SKPLAGKVAL TTGAGRGIGR GIAIELGRRG ASVVVNYGSS SKAAEEVVAE DATA SEQUENCE LKKLGAQGVA IQADISKPSE VVALFDKAVS HFGGLDFVMS NSGMEVWCDE DATA SEQUENCE LEVTQELFDK VFNLNTRGQF FVAQQGLKHC RRGGRIILTS SIAAVMTGIP DATA SEQUENCE NHALYAGSKA AVEGFCRAFA VDCGAKGVTV NCIAPGGVKT DMFDENSWHY DATA SEQUENCE APGGYKGMPQ EKIDEGLANM NPLKRIGYPA DIGRAVSALC QEESEWINGQ DATA SEQUENCE VIKLTGGGI 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 24 S HA 0.000 nan 4.470 nan 0.000 0.327 24 S C 0.000 174.602 174.600 0.003 0.000 1.055 24 S CA 0.000 58.201 58.200 0.001 0.000 1.107 24 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 25 K N 2.676 123.080 120.400 0.006 0.000 3.022 25 K HA 0.366 4.686 4.320 -0.000 0.000 0.178 25 K C -1.907 174.704 176.600 0.018 0.000 1.089 25 K CA -1.979 54.315 56.287 0.010 0.000 0.916 25 K CB 0.788 33.292 32.500 0.007 0.000 1.159 25 K HN 0.079 nan 8.250 nan 0.000 0.592 26 P HA -0.125 nan 4.420 nan 0.000 0.222 26 P C 0.396 177.731 177.300 0.058 0.000 1.147 26 P CA 0.962 64.081 63.100 0.031 0.000 0.790 26 P CB 0.375 32.086 31.700 0.020 0.000 0.780 27 L N -1.156 120.110 121.223 0.072 0.000 2.685 27 L HA 0.323 4.663 4.340 -0.000 0.000 0.233 27 L C 1.032 177.947 176.870 0.076 0.000 1.173 27 L CA -0.705 54.217 54.840 0.137 0.000 0.961 27 L CB -0.484 41.694 42.059 0.199 0.000 1.217 27 L HN -0.167 nan 8.230 nan 0.000 0.478 28 A N 0.441 123.281 122.820 0.035 0.000 2.567 28 A HA 0.361 4.681 4.320 -0.000 0.000 0.240 28 A C 1.504 179.077 177.584 -0.018 0.000 1.053 28 A CA 0.917 52.955 52.037 0.002 0.000 0.755 28 A CB -0.157 18.843 19.000 0.001 0.000 0.978 28 A HN 0.663 nan 8.150 nan 0.000 0.507 29 G N 1.472 110.242 108.800 -0.050 0.000 2.179 29 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.260 29 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.260 29 G C 0.321 175.146 174.900 -0.125 0.000 0.977 29 G CA 0.697 45.752 45.100 -0.075 0.000 0.641 29 G HN 0.768 nan 8.290 nan 0.000 0.533 30 K N 0.060 120.372 120.400 -0.146 0.000 2.095 30 K HA 0.705 5.025 4.320 -0.000 0.000 0.252 30 K C -0.026 176.380 176.600 -0.324 0.000 0.977 30 K CA -0.604 55.509 56.287 -0.290 0.000 0.900 30 K CB 2.307 34.582 32.500 -0.375 0.000 1.060 30 K HN 0.158 nan 8.250 nan 0.000 0.449 31 V N 1.076 120.744 119.914 -0.410 0.000 2.487 31 V HA 0.537 4.657 4.120 -0.000 0.000 0.298 31 V C -0.370 175.562 176.094 -0.271 0.000 1.028 31 V CA -0.991 61.103 62.300 -0.342 0.000 0.860 31 V CB 1.514 33.175 31.823 -0.271 0.000 0.991 31 V HN 0.871 nan 8.190 nan 0.000 0.427 32 A N 4.945 127.692 122.820 -0.120 0.000 2.355 32 A HA 0.946 5.266 4.320 -0.000 0.000 0.324 32 A C -1.118 176.466 177.584 0.001 0.000 1.117 32 A CA -0.625 51.433 52.037 0.035 0.000 0.785 32 A CB 1.561 20.663 19.000 0.171 0.000 1.254 32 A HN 0.921 nan 8.150 nan 0.000 0.453 33 L N 1.471 122.692 121.223 -0.003 0.000 2.381 33 L HA 0.722 5.062 4.340 -0.000 0.000 0.274 33 L C -0.955 175.899 176.870 -0.026 0.000 0.988 33 L CA -0.041 54.753 54.840 -0.077 0.000 0.824 33 L CB 2.195 44.095 42.059 -0.265 0.000 1.263 33 L HN 0.677 nan 8.230 nan 0.000 0.410 34 T N 1.913 116.457 114.554 -0.016 0.000 2.809 34 T HA 0.359 4.709 4.350 -0.000 0.000 0.284 34 T C -0.204 174.500 174.700 0.007 0.000 0.992 34 T CA -0.454 61.653 62.100 0.010 0.000 0.957 34 T CB 1.317 70.199 68.868 0.024 0.000 0.942 34 T HN 0.705 nan 8.240 nan 0.000 0.439 35 T N 0.036 114.602 114.554 0.019 0.000 2.869 35 T HA 0.508 4.858 4.350 -0.000 0.000 0.295 35 T C 1.224 175.946 174.700 0.038 0.000 0.987 35 T CA 0.101 62.217 62.100 0.027 0.000 1.109 35 T CB 0.781 69.677 68.868 0.047 0.000 0.932 35 T HN 1.140 nan 8.240 nan 0.000 0.518 36 G N 1.605 110.435 108.800 0.050 0.000 2.314 36 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.292 36 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.292 36 G C 0.651 175.590 174.900 0.064 0.000 1.059 36 G CA -0.059 45.081 45.100 0.066 0.000 0.982 36 G HN 1.551 nan 8.290 nan 0.000 0.505 37 A N -0.585 122.277 122.820 0.070 0.000 2.275 37 A HA 0.587 4.907 4.320 -0.000 0.000 0.212 37 A C 2.335 179.952 177.584 0.054 0.000 1.201 37 A CA 1.508 53.579 52.037 0.056 0.000 0.843 37 A CB -0.028 19.001 19.000 0.049 0.000 0.873 37 A HN 1.482 nan 8.150 nan 0.000 0.492 38 G N 0.447 109.289 108.800 0.070 0.000 2.484 38 G HA2 0.146 4.106 3.960 -0.000 0.000 0.218 38 G HA3 0.146 4.106 3.960 -0.000 0.000 0.218 38 G C 0.816 175.726 174.900 0.018 0.000 1.130 38 G CA 0.654 45.772 45.100 0.031 0.000 0.784 38 G HN 0.743 nan 8.290 nan 0.000 0.543 39 R N -3.158 117.361 120.500 0.032 0.000 2.762 39 R HA 0.557 4.897 4.340 -0.000 0.000 0.271 39 R C 0.573 176.892 176.300 0.031 0.000 1.038 39 R CA -0.258 55.858 56.100 0.027 0.000 0.906 39 R CB -0.006 30.311 30.300 0.028 0.000 1.259 39 R HN 0.747 nan 8.270 nan 0.000 0.457 40 G N 0.802 109.619 108.800 0.027 0.000 2.564 40 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.273 40 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.273 40 G C 0.786 175.695 174.900 0.016 0.000 1.242 40 G CA 0.356 45.469 45.100 0.022 0.000 0.951 40 G HN 0.634 nan 8.290 nan 0.000 0.564 41 I N 1.672 122.249 120.570 0.012 0.000 2.226 41 I HA -0.112 4.058 4.170 -0.000 0.000 0.245 41 I C 3.114 179.239 176.117 0.014 0.000 1.100 41 I CA 1.918 63.222 61.300 0.007 0.000 1.374 41 I CB -0.885 37.117 38.000 0.004 0.000 1.057 41 I HN 0.680 nan 8.210 nan 0.000 0.413 42 G N 0.862 109.674 108.800 0.021 0.000 2.446 42 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.217 42 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.217 42 G C 1.782 176.697 174.900 0.025 0.000 1.168 42 G CA 0.930 46.045 45.100 0.025 0.000 0.771 42 G HN 0.322 nan 8.290 nan 0.000 0.551 43 R N 0.338 120.853 120.500 0.026 0.000 2.081 43 R HA -0.007 4.332 4.340 -0.000 0.000 0.235 43 R C 2.735 179.047 176.300 0.019 0.000 1.131 43 R CA 1.660 57.774 56.100 0.023 0.000 0.960 43 R CB -0.777 29.536 30.300 0.022 0.000 0.856 43 R HN 0.300 nan 8.270 nan 0.000 0.436 44 G N 0.981 109.792 108.800 0.018 0.000 2.422 44 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.218 44 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.218 44 G C 1.463 176.369 174.900 0.010 0.000 1.146 44 G CA 0.849 45.959 45.100 0.017 0.000 0.769 44 G HN 0.294 nan 8.290 nan 0.000 0.547 45 I N 1.177 121.752 120.570 0.009 0.000 2.233 45 I HA -0.102 4.068 4.170 -0.000 0.000 0.243 45 I C 3.287 179.410 176.117 0.010 0.000 1.093 45 I CA 0.848 62.151 61.300 0.004 0.000 1.380 45 I CB -0.229 37.772 38.000 0.002 0.000 1.067 45 I HN 0.230 nan 8.210 nan 0.000 0.413 46 A N 1.173 124.003 122.820 0.018 0.000 1.883 46 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 46 A C 2.296 179.891 177.584 0.019 0.000 1.186 46 A CA 1.655 53.706 52.037 0.023 0.000 0.624 46 A CB -0.864 18.153 19.000 0.028 0.000 0.822 46 A HN 0.380 nan 8.150 nan 0.000 0.444 47 I N -0.452 120.127 120.570 0.015 0.000 2.252 47 I HA -0.189 3.981 4.170 -0.000 0.000 0.245 47 I C 2.349 178.470 176.117 0.007 0.000 1.102 47 I CA 1.187 62.493 61.300 0.011 0.000 1.385 47 I CB -0.286 37.719 38.000 0.009 0.000 1.064 47 I HN 0.276 nan 8.210 nan 0.000 0.414 48 E N 0.663 120.866 120.200 0.004 0.000 2.150 48 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 48 E C 2.341 178.941 176.600 -0.001 0.000 0.985 48 E CA 0.997 57.396 56.400 -0.002 0.000 0.814 48 E CB -0.209 29.486 29.700 -0.008 0.000 0.752 48 E HN 0.507 nan 8.360 nan 0.000 0.466 49 L N 0.075 121.301 121.223 0.006 0.000 2.056 49 L HA -0.056 4.284 4.340 -0.000 0.000 0.207 49 L C 2.492 179.378 176.870 0.027 0.000 1.078 49 L CA 1.309 56.161 54.840 0.021 0.000 0.749 49 L CB -0.727 41.358 42.059 0.044 0.000 0.901 49 L HN 0.176 nan 8.230 nan 0.000 0.433 50 G N -0.494 108.316 108.800 0.017 0.000 2.408 50 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 50 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 50 G C 1.731 176.635 174.900 0.006 0.000 1.150 50 G CA 0.370 45.475 45.100 0.009 0.000 0.776 50 G HN 0.218 nan 8.290 nan 0.000 0.542 51 R N 0.421 120.924 120.500 0.006 0.000 2.159 51 R HA -0.011 4.329 4.340 -0.000 0.000 0.237 51 R C 1.988 178.290 176.300 0.004 0.000 1.131 51 R CA 0.891 56.992 56.100 0.003 0.000 0.982 51 R CB -0.100 30.200 30.300 -0.000 0.000 0.868 51 R HN 0.248 nan 8.270 nan 0.000 0.453 52 R N -1.409 119.096 120.500 0.008 0.000 2.388 52 R HA 0.142 4.482 4.340 -0.000 0.000 0.247 52 R C 0.759 177.071 176.300 0.020 0.000 0.931 52 R CA 0.469 56.577 56.100 0.012 0.000 1.082 52 R CB 0.977 31.284 30.300 0.010 0.000 1.135 52 R HN 0.469 nan 8.270 nan 0.000 0.525 53 G N 0.055 108.862 108.800 0.012 0.000 2.253 53 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.209 53 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.209 53 G C 0.261 175.154 174.900 -0.012 0.000 0.997 53 G CA -0.233 44.869 45.100 0.004 0.000 0.640 53 G HN 0.452 nan 8.290 nan 0.000 0.496 54 A N 0.610 123.436 122.820 0.009 0.000 2.425 54 A HA 0.710 5.030 4.320 -0.000 0.000 0.249 54 A C 0.754 178.274 177.584 -0.106 0.000 1.084 54 A CA 0.938 52.960 52.037 -0.025 0.000 0.781 54 A CB 0.497 19.546 19.000 0.080 0.000 1.019 54 A HN 0.993 nan 8.150 nan 0.000 0.490 55 S N 0.139 115.687 115.700 -0.253 0.000 2.565 55 S HA 0.493 4.963 4.470 -0.000 0.000 0.274 55 S C -0.226 174.177 174.600 -0.330 0.000 1.309 55 S CA -0.437 57.505 58.200 -0.431 0.000 1.043 55 S CB 0.989 63.583 63.200 -1.010 0.000 0.939 55 S HN 0.581 nan 8.310 nan 0.000 0.504 56 V N 3.299 123.138 119.914 -0.125 0.000 2.588 56 V HA 0.370 4.490 4.120 -0.000 0.000 0.304 56 V C -0.398 175.794 176.094 0.163 0.000 1.042 56 V CA -0.824 61.485 62.300 0.014 0.000 0.877 56 V CB 1.933 33.774 31.823 0.030 0.000 0.996 56 V HN 0.637 nan 8.190 nan 0.000 0.425 57 V N 5.263 125.256 119.914 0.131 0.000 2.368 57 V HA 0.232 4.352 4.120 -0.000 0.000 0.266 57 V C 0.133 176.245 176.094 0.030 0.000 1.045 57 V CA -0.360 61.998 62.300 0.096 0.000 0.899 57 V CB 1.527 33.356 31.823 0.010 0.000 1.006 57 V HN 0.642 nan 8.190 nan 0.000 0.470 58 V N 6.652 126.592 119.914 0.044 0.000 2.322 58 V HA 0.190 4.310 4.120 -0.000 0.000 0.258 58 V C 0.695 176.842 176.094 0.088 0.000 1.074 58 V CA -0.357 61.980 62.300 0.061 0.000 0.909 58 V CB 0.451 32.317 31.823 0.072 0.000 1.090 58 V HN 0.927 nan 8.190 nan 0.000 0.486 59 N N 4.895 123.620 118.700 0.042 0.000 2.530 59 N HA 0.335 5.075 4.740 -0.000 0.000 0.277 59 N C -1.061 174.517 175.510 0.115 0.000 1.168 59 N CA -0.158 52.896 53.050 0.008 0.000 0.979 59 N CB 1.655 40.108 38.487 -0.055 0.000 1.141 59 N HN 0.617 nan 8.380 nan 0.000 0.459 60 Y N -1.261 119.032 120.300 -0.013 0.000 2.571 60 Y HA 0.563 5.113 4.550 -0.000 0.000 0.341 60 Y C 0.546 176.448 175.900 0.003 0.000 1.076 60 Y CA -1.018 57.081 58.100 -0.002 0.000 1.029 60 Y CB 0.993 39.451 38.460 -0.004 0.000 1.308 60 Y HN 0.382 nan 8.280 nan 0.000 0.461 61 G N 0.494 109.356 108.800 0.103 0.000 2.447 61 G HA2 0.106 4.066 3.960 -0.000 0.000 0.211 61 G HA3 0.106 4.066 3.960 -0.000 0.000 0.211 61 G C 0.821 175.792 174.900 0.118 0.000 1.184 61 G CA 0.763 45.880 45.100 0.028 0.000 0.813 61 G HN 1.107 nan 8.290 nan 0.000 0.540 62 S N -1.495 114.351 115.700 0.244 0.000 2.744 62 S HA 0.207 4.677 4.470 -0.000 0.000 0.265 62 S C 0.690 175.422 174.600 0.219 0.000 1.065 62 S CA 0.183 58.526 58.200 0.239 0.000 1.191 62 S CB 0.425 63.697 63.200 0.120 0.000 1.150 62 S HN -0.005 nan 8.310 nan 0.000 0.646 63 S N 3.537 119.354 115.700 0.195 0.000 4.120 63 S HA 0.254 4.724 4.470 -0.000 0.000 0.196 63 S C 1.418 175.808 174.600 -0.350 0.000 1.447 63 S CA 0.188 58.380 58.200 -0.014 0.000 0.939 63 S CB 0.161 63.364 63.200 0.005 0.000 1.496 63 S HN 0.695 nan 8.310 nan 0.000 0.460 64 S N 2.550 117.971 115.700 -0.465 0.000 2.368 64 S HA -0.190 4.280 4.470 -0.000 0.000 0.225 64 S C 1.771 176.059 174.600 -0.521 0.000 1.030 64 S CA 0.900 58.548 58.200 -0.919 0.000 0.999 64 S CB -0.270 62.723 63.200 -0.346 0.000 0.844 64 S HN 0.590 nan 8.310 nan 0.000 0.459 65 K N 1.467 121.709 120.400 -0.262 0.000 2.097 65 K HA 0.070 4.389 4.320 -0.000 0.000 0.205 65 K C 2.305 178.814 176.600 -0.152 0.000 1.050 65 K CA 1.019 57.207 56.287 -0.165 0.000 0.938 65 K CB -0.571 31.873 32.500 -0.093 0.000 0.718 65 K HN 0.471 nan 8.250 nan 0.000 0.442 66 A N 0.924 123.653 122.820 -0.152 0.000 1.930 66 A HA -0.056 4.264 4.320 -0.000 0.000 0.217 66 A C 2.289 179.803 177.584 -0.116 0.000 1.175 66 A CA 1.648 53.625 52.037 -0.100 0.000 0.627 66 A CB -0.705 18.257 19.000 -0.063 0.000 0.815 66 A HN 0.442 nan 8.150 nan 0.000 0.443 67 A N -0.218 122.475 122.820 -0.213 0.000 1.877 67 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 67 A C 1.918 179.429 177.584 -0.121 0.000 1.186 67 A CA 1.701 53.634 52.037 -0.174 0.000 0.620 67 A CB -0.444 18.354 19.000 -0.336 0.000 0.822 67 A HN 0.448 nan 8.150 nan 0.000 0.443 68 E N -0.275 119.830 120.200 -0.159 0.000 2.153 68 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 68 E C 1.959 178.527 176.600 -0.053 0.000 0.988 68 E CA 1.087 57.434 56.400 -0.088 0.000 0.811 68 E CB -0.333 29.312 29.700 -0.092 0.000 0.746 68 E HN 0.850 nan 8.360 nan 0.000 0.466 69 E N 1.177 121.342 120.200 -0.059 0.000 2.110 69 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 69 E C 2.067 178.655 176.600 -0.020 0.000 0.988 69 E CA 1.048 57.427 56.400 -0.035 0.000 0.804 69 E CB 0.163 29.841 29.700 -0.037 0.000 0.745 69 E HN 0.052 nan 8.360 nan 0.000 0.458 70 V N 0.968 120.870 119.914 -0.020 0.000 2.358 70 V HA -0.203 3.917 4.120 -0.000 0.000 0.246 70 V C 2.649 178.747 176.094 0.008 0.000 1.047 70 V CA 1.309 63.607 62.300 -0.002 0.000 1.035 70 V CB -0.258 31.567 31.823 0.004 0.000 0.658 70 V HN 0.150 nan 8.190 nan 0.000 0.452 71 V N 0.426 120.344 119.914 0.006 0.000 2.407 71 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 71 V C 2.682 178.787 176.094 0.020 0.000 1.055 71 V CA 2.039 64.352 62.300 0.021 0.000 1.049 71 V CB -1.034 30.798 31.823 0.015 0.000 0.662 71 V HN 0.563 nan 8.190 nan 0.000 0.455 72 A N -0.373 122.451 122.820 0.006 0.000 1.898 72 A HA -0.219 4.101 4.320 -0.000 0.000 0.216 72 A C 2.158 179.747 177.584 0.008 0.000 1.181 72 A CA 1.742 53.782 52.037 0.006 0.000 0.620 72 A CB -0.439 18.559 19.000 -0.003 0.000 0.819 72 A HN 0.600 nan 8.150 nan 0.000 0.442 73 E N -0.124 120.079 120.200 0.006 0.000 2.110 73 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 73 E C 1.918 178.525 176.600 0.011 0.000 0.988 73 E CA 1.078 57.481 56.400 0.006 0.000 0.804 73 E CB -0.281 29.421 29.700 0.004 0.000 0.745 73 E HN 0.611 nan 8.360 nan 0.000 0.458 74 L N 0.996 122.229 121.223 0.017 0.000 2.017 74 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 74 L C 2.622 179.506 176.870 0.023 0.000 1.073 74 L CA 1.316 56.169 54.840 0.022 0.000 0.745 74 L CB -0.359 41.720 42.059 0.033 0.000 0.894 74 L HN 0.062 nan 8.230 nan 0.000 0.432 75 K N 0.659 121.075 120.400 0.027 0.000 2.063 75 K HA -0.271 4.049 4.320 -0.000 0.000 0.208 75 K C 2.214 178.824 176.600 0.017 0.000 1.048 75 K CA 1.678 57.981 56.287 0.027 0.000 0.928 75 K CB -0.040 32.476 32.500 0.028 0.000 0.713 75 K HN 0.091 nan 8.250 nan 0.000 0.442 76 K N 0.497 120.904 120.400 0.012 0.000 2.280 76 K HA -0.073 4.247 4.320 -0.000 0.000 0.202 76 K C 1.619 178.223 176.600 0.006 0.000 1.047 76 K CA 0.863 57.155 56.287 0.008 0.000 0.942 76 K CB 0.084 32.587 32.500 0.005 0.000 0.739 76 K HN 0.206 nan 8.250 nan 0.000 0.457 77 L N -0.476 120.751 121.223 0.008 0.000 2.592 77 L HA 0.139 4.479 4.340 -0.000 0.000 0.227 77 L C 0.923 177.797 176.870 0.007 0.000 1.127 77 L CA 0.420 55.263 54.840 0.005 0.000 0.884 77 L CB 0.378 42.440 42.059 0.005 0.000 1.065 77 L HN 0.503 nan 8.230 nan 0.000 0.457 78 G N 0.183 108.989 108.800 0.010 0.000 2.143 78 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.249 78 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.249 78 G C 0.253 175.160 174.900 0.011 0.000 0.981 78 G CA 0.137 45.243 45.100 0.011 0.000 0.665 78 G HN 0.488 nan 8.290 nan 0.000 0.528 79 A N -0.357 122.472 122.820 0.014 0.000 2.306 79 A HA 0.805 5.125 4.320 -0.000 0.000 0.330 79 A C 0.202 177.807 177.584 0.034 0.000 1.146 79 A CA -0.424 51.620 52.037 0.011 0.000 0.827 79 A CB 0.871 19.874 19.000 0.005 0.000 1.178 79 A HN 0.268 nan 8.150 nan 0.000 0.490 80 Q N 0.067 119.888 119.800 0.035 0.000 2.230 80 Q HA 0.639 4.979 4.340 -0.000 0.000 0.248 80 Q C 0.090 176.200 176.000 0.183 0.000 0.915 80 Q CA -0.000 55.879 55.803 0.126 0.000 0.900 80 Q CB 1.646 30.480 28.738 0.161 0.000 1.229 80 Q HN 0.996 nan 8.270 nan 0.000 0.439 81 G N -0.743 108.228 108.800 0.285 0.000 2.677 81 G HA2 0.590 4.550 3.960 -0.000 0.000 0.291 81 G HA3 0.590 4.550 3.960 -0.000 0.000 0.291 81 G C -1.741 173.281 174.900 0.203 0.000 1.435 81 G CA -0.500 44.763 45.100 0.271 0.000 0.826 81 G HN 0.414 nan 8.290 nan 0.000 0.491 82 V N -0.310 119.653 119.914 0.081 0.000 2.817 82 V HA 0.757 4.877 4.120 -0.000 0.000 0.303 82 V C -0.462 175.582 176.094 -0.083 0.000 1.151 82 V CA -0.138 62.071 62.300 -0.150 0.000 0.929 82 V CB 1.607 33.005 31.823 -0.709 0.000 1.030 82 V HN 1.810 nan 8.190 nan 0.000 0.427 83 A N 7.735 130.535 122.820 -0.034 0.000 2.320 83 A HA 0.850 5.170 4.320 -0.000 0.000 0.287 83 A C -0.563 177.082 177.584 0.102 0.000 1.181 83 A CA -0.322 51.776 52.037 0.101 0.000 0.831 83 A CB 0.173 19.249 19.000 0.126 0.000 1.102 83 A HN 0.833 nan 8.150 nan 0.000 0.513 84 I N 2.647 123.248 120.570 0.052 0.000 2.468 84 I HA 0.200 4.370 4.170 -0.000 0.000 0.285 84 I C -0.131 175.754 176.117 -0.387 0.000 1.039 84 I CA -0.637 60.592 61.300 -0.118 0.000 1.074 84 I CB 1.823 39.730 38.000 -0.154 0.000 1.228 84 I HN 0.655 nan 8.210 nan 0.000 0.436 85 Q N 5.065 124.497 119.800 -0.613 0.000 2.352 85 Q HA 0.650 4.990 4.340 -0.000 0.000 0.260 85 Q C -1.029 174.724 176.000 -0.413 0.000 0.976 85 Q CA 0.006 55.257 55.803 -0.920 0.000 0.881 85 Q CB 1.735 30.049 28.738 -0.706 0.000 1.235 85 Q HN 0.829 nan 8.270 nan 0.000 0.419 86 A N 3.725 126.342 122.820 -0.338 0.000 2.547 86 A HA 0.205 4.525 4.320 -0.000 0.000 0.298 86 A C -1.513 176.007 177.584 -0.106 0.000 1.062 86 A CA -0.764 51.178 52.037 -0.160 0.000 0.748 86 A CB 1.108 20.047 19.000 -0.101 0.000 1.288 86 A HN 0.673 nan 8.150 nan 0.000 0.396 87 D N 3.116 123.480 120.400 -0.060 0.000 2.352 87 D HA 0.235 4.875 4.640 -0.000 0.000 0.245 87 D C 1.064 177.364 176.300 0.001 0.000 1.224 87 D CA -0.468 53.518 54.000 -0.024 0.000 0.879 87 D CB 0.369 41.160 40.800 -0.014 0.000 1.057 87 D HN 0.337 nan 8.370 nan 0.000 0.491 88 I N 2.700 123.280 120.570 0.018 0.000 2.700 88 I HA -0.201 3.969 4.170 -0.000 0.000 0.261 88 I C 2.076 178.229 176.117 0.061 0.000 1.219 88 I CA 0.739 62.068 61.300 0.049 0.000 1.463 88 I CB -1.273 36.762 38.000 0.058 0.000 1.092 88 I HN 0.393 nan 8.210 nan 0.000 0.452 89 S N 0.207 115.934 115.700 0.046 0.000 2.607 89 S HA 0.007 4.477 4.470 -0.000 0.000 0.224 89 S C 0.755 175.375 174.600 0.034 0.000 0.969 89 S CA 0.050 58.282 58.200 0.055 0.000 0.927 89 S CB -0.313 62.916 63.200 0.048 0.000 0.772 89 S HN 0.383 nan 8.310 nan 0.000 0.533 90 K N 1.610 122.012 120.400 0.005 0.000 2.449 90 K HA 0.347 4.667 4.320 -0.000 0.000 0.257 90 K C -2.499 174.045 176.600 -0.093 0.000 0.989 90 K CA -2.350 53.912 56.287 -0.041 0.000 0.916 90 K CB 1.829 34.311 32.500 -0.031 0.000 1.136 90 K HN -0.096 nan 8.250 nan 0.000 0.439 91 P HA -0.286 nan 4.420 nan 0.000 0.216 91 P C 1.322 178.465 177.300 -0.262 0.000 1.154 91 P CA 1.467 64.298 63.100 -0.449 0.000 0.865 91 P CB 0.250 31.300 31.700 -1.083 0.000 0.789 92 S N -0.686 114.903 115.700 -0.184 0.000 2.399 92 S HA -0.171 4.299 4.470 -0.000 0.000 0.231 92 S C 1.826 176.401 174.600 -0.042 0.000 1.022 92 S CA 1.093 59.235 58.200 -0.097 0.000 0.983 92 S CB -1.074 62.081 63.200 -0.074 0.000 0.803 92 S HN 0.259 nan 8.310 nan 0.000 0.480 93 E N 0.700 120.878 120.200 -0.038 0.000 2.216 93 E HA 0.008 4.358 4.350 -0.000 0.000 0.192 93 E C 1.992 178.611 176.600 0.032 0.000 0.988 93 E CA 0.836 57.229 56.400 -0.011 0.000 0.834 93 E CB -0.183 29.504 29.700 -0.022 0.000 0.772 93 E HN 0.423 nan 8.360 nan 0.000 0.479 94 V N 0.901 120.843 119.914 0.048 0.000 2.379 94 V HA -0.193 3.927 4.120 -0.000 0.000 0.245 94 V C 2.316 178.536 176.094 0.210 0.000 1.044 94 V CA 1.090 63.480 62.300 0.150 0.000 1.036 94 V CB -0.193 31.718 31.823 0.147 0.000 0.664 94 V HN 0.113 nan 8.190 nan 0.000 0.453 95 V N 0.461 120.436 119.914 0.103 0.000 2.343 95 V HA -0.246 3.874 4.120 -0.000 0.000 0.247 95 V C 2.714 178.899 176.094 0.150 0.000 1.051 95 V CA 2.003 64.373 62.300 0.116 0.000 1.036 95 V CB -1.106 30.752 31.823 0.057 0.000 0.654 95 V HN 0.552 nan 8.190 nan 0.000 0.451 96 A N 0.060 122.934 122.820 0.090 0.000 1.902 96 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 96 A C 2.171 179.791 177.584 0.059 0.000 1.181 96 A CA 2.077 54.149 52.037 0.058 0.000 0.623 96 A CB -0.622 18.388 19.000 0.017 0.000 0.818 96 A HN 0.468 nan 8.150 nan 0.000 0.443 97 L N -1.318 119.950 121.223 0.076 0.000 2.013 97 L HA -0.150 4.190 4.340 -0.000 0.000 0.212 97 L C 2.165 179.027 176.870 -0.014 0.000 1.073 97 L CA 2.167 57.016 54.840 0.016 0.000 0.753 97 L CB -0.874 41.208 42.059 0.038 0.000 0.890 97 L HN 0.324 nan 8.230 nan 0.000 0.432 98 F N 0.278 120.204 119.950 -0.041 0.000 2.146 98 F HA -0.170 4.357 4.527 -0.000 0.000 0.298 98 F C 2.365 178.052 175.800 -0.188 0.000 1.096 98 F CA 1.618 59.558 58.000 -0.099 0.000 1.275 98 F CB -0.767 38.215 39.000 -0.028 0.000 1.008 98 F HN 0.192 nan 8.300 nan 0.000 0.480 99 D N 0.300 120.746 120.400 0.077 0.000 2.123 99 D HA -0.163 4.477 4.640 -0.000 0.000 0.196 99 D C 2.115 178.396 176.300 -0.031 0.000 0.992 99 D CA 1.320 55.327 54.000 0.011 0.000 0.833 99 D CB -0.317 40.517 40.800 0.057 0.000 0.954 99 D HN 0.283 nan 8.370 nan 0.000 0.455 100 K N 0.651 121.031 120.400 -0.035 0.000 2.057 100 K HA -0.001 4.319 4.320 -0.000 0.000 0.206 100 K C 2.200 178.754 176.600 -0.077 0.000 1.050 100 K CA 1.024 57.279 56.287 -0.054 0.000 0.935 100 K CB -0.069 32.390 32.500 -0.069 0.000 0.715 100 K HN 0.008 nan 8.250 nan 0.000 0.439 101 A N 1.116 123.864 122.820 -0.120 0.000 1.883 101 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 101 A C 2.384 179.945 177.584 -0.038 0.000 1.186 101 A CA 1.519 53.488 52.037 -0.114 0.000 0.624 101 A CB -0.737 18.129 19.000 -0.223 0.000 0.822 101 A HN 0.076 nan 8.150 nan 0.000 0.444 102 V N -0.337 119.523 119.914 -0.091 0.000 2.427 102 V HA -0.188 3.932 4.120 -0.000 0.000 0.248 102 V C 2.811 178.897 176.094 -0.012 0.000 1.051 102 V CA 2.222 64.486 62.300 -0.060 0.000 1.048 102 V CB -0.572 31.153 31.823 -0.164 0.000 0.666 102 V HN 0.690 nan 8.190 nan 0.000 0.456 103 S N -0.905 114.782 115.700 -0.022 0.000 2.382 103 S HA -0.272 4.198 4.470 -0.000 0.000 0.228 103 S C 2.023 176.606 174.600 -0.029 0.000 1.027 103 S CA 2.048 60.238 58.200 -0.016 0.000 0.991 103 S CB -0.324 62.867 63.200 -0.014 0.000 0.823 103 S HN 0.827 nan 8.310 nan 0.000 0.469 104 H N -1.020 117.953 119.070 -0.162 0.000 2.372 104 H HA 0.224 4.780 4.556 0.000 0.000 0.301 104 H C 1.108 176.239 175.328 -0.328 0.000 1.065 104 H CA 1.813 57.675 56.048 -0.311 0.000 1.364 104 H CB -0.073 29.393 29.762 -0.493 0.000 1.406 104 H HN 0.524 nan 8.280 nan 0.000 0.521 105 F N -1.387 118.586 119.950 0.039 0.000 2.682 105 F HA 0.245 4.772 4.527 -0.000 0.000 0.308 105 F C 1.700 177.475 175.800 -0.042 0.000 1.093 105 F CA 0.119 58.109 58.000 -0.016 0.000 1.244 105 F CB 1.354 40.371 39.000 0.029 0.000 1.052 105 F HN 0.399 nan 8.300 nan 0.000 0.573 106 G N 0.991 109.861 108.800 0.118 0.000 2.184 106 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.264 106 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.264 106 G C 0.412 175.343 174.900 0.052 0.000 0.975 106 G CA -0.061 45.076 45.100 0.061 0.000 0.642 106 G HN 0.935 nan 8.290 nan 0.000 0.536 107 G N -1.640 107.196 108.800 0.059 0.000 2.313 107 G HA2 0.586 4.546 3.960 -0.000 0.000 0.296 107 G HA3 0.586 4.546 3.960 -0.000 0.000 0.296 107 G C -1.506 173.404 174.900 0.016 0.000 1.356 107 G CA -0.394 44.729 45.100 0.038 0.000 0.833 107 G HN 0.984 nan 8.290 nan 0.000 0.552 108 L N -0.036 121.192 121.223 0.008 0.000 2.434 108 L HA 0.560 4.900 4.340 -0.000 0.000 0.260 108 L C -0.266 176.554 176.870 -0.083 0.000 0.983 108 L CA -0.953 53.867 54.840 -0.033 0.000 0.820 108 L CB 2.572 44.655 42.059 0.040 0.000 1.361 108 L HN 0.672 nan 8.230 nan 0.000 0.410 109 D N 0.846 121.104 120.400 -0.237 0.000 2.766 109 D HA 0.216 4.856 4.640 -0.000 0.000 0.284 109 D C -0.267 175.912 176.300 -0.202 0.000 1.050 109 D CA 0.874 54.639 54.000 -0.392 0.000 0.945 109 D CB 0.886 41.135 40.800 -0.919 0.000 1.272 109 D HN 0.175 nan 8.370 nan 0.000 0.482 110 F N 1.368 121.326 119.950 0.014 0.000 2.482 110 F HA 0.500 5.027 4.527 -0.000 0.000 0.331 110 F C -0.164 175.648 175.800 0.019 0.000 1.115 110 F CA -1.123 56.884 58.000 0.012 0.000 0.955 110 F CB 2.538 41.535 39.000 -0.006 0.000 1.136 110 F HN -0.408 nan 8.300 nan 0.000 0.452 111 V N 4.337 124.391 119.914 0.233 0.000 2.443 111 V HA 0.326 4.446 4.120 -0.000 0.000 0.293 111 V C -0.611 175.545 176.094 0.104 0.000 1.021 111 V CA -0.568 61.828 62.300 0.160 0.000 0.848 111 V CB 1.751 33.704 31.823 0.218 0.000 0.998 111 V HN 0.704 nan 8.190 nan 0.000 0.424 112 M N 4.998 124.643 119.600 0.075 0.000 2.047 112 M HA 0.438 4.918 4.480 -0.000 0.000 0.342 112 M C 0.010 176.331 176.300 0.036 0.000 1.058 112 M CA 0.195 55.518 55.300 0.039 0.000 0.991 112 M CB 1.406 34.023 32.600 0.028 0.000 1.474 112 M HN 0.565 nan 8.290 nan 0.000 0.419 113 S N 3.658 119.372 115.700 0.022 0.000 2.411 113 S HA 0.269 4.739 4.470 -0.000 0.000 0.304 113 S C 0.452 175.058 174.600 0.010 0.000 1.098 113 S CA -0.202 58.011 58.200 0.021 0.000 1.068 113 S CB -0.269 62.928 63.200 -0.006 0.000 1.032 113 S HN 0.947 nan 8.310 nan 0.000 0.511 114 N N 3.298 122.009 118.700 0.019 0.000 2.445 114 N HA 0.153 4.893 4.740 -0.000 0.000 0.204 114 N C -0.103 175.419 175.510 0.020 0.000 1.098 114 N CA -0.086 52.973 53.050 0.015 0.000 0.859 114 N CB 0.410 38.908 38.487 0.019 0.000 1.249 114 N HN 0.437 nan 8.380 nan 0.000 0.462 115 S N -0.265 115.452 115.700 0.029 0.000 2.573 115 S HA 0.454 4.924 4.470 -0.000 0.000 0.297 115 S C 0.277 174.890 174.600 0.022 0.000 1.280 115 S CA 0.488 58.708 58.200 0.033 0.000 1.061 115 S CB 0.527 63.751 63.200 0.039 0.000 0.812 115 S HN 0.575 nan 8.310 nan 0.000 0.500 116 G N 1.409 110.228 108.800 0.031 0.000 2.523 116 G HA2 0.552 4.512 3.960 -0.000 0.000 0.291 116 G HA3 0.552 4.512 3.960 -0.000 0.000 0.291 116 G C -1.358 173.577 174.900 0.059 0.000 1.450 116 G CA -0.928 44.187 45.100 0.025 0.000 0.790 116 G HN 0.742 nan 8.290 nan 0.000 0.496 117 M N -0.525 119.118 119.600 0.072 0.000 2.501 117 M HA 0.756 5.236 4.480 -0.000 0.000 0.293 117 M C -1.069 175.319 176.300 0.146 0.000 1.192 117 M CA -1.012 54.339 55.300 0.086 0.000 0.886 117 M CB 2.705 35.334 32.600 0.048 0.000 1.710 117 M HN 0.347 nan 8.290 nan 0.000 0.457 118 E N 1.192 121.415 120.200 0.039 0.000 2.314 118 E HA 0.666 5.016 4.350 -0.000 0.000 0.262 118 E C -1.465 175.047 176.600 -0.147 0.000 1.093 118 E CA -0.403 55.877 56.400 -0.199 0.000 0.908 118 E CB 2.343 31.945 29.700 -0.164 0.000 1.091 118 E HN 0.633 nan 8.360 nan 0.000 0.425 119 V N 2.465 122.144 119.914 -0.391 0.000 2.851 119 V HA 0.372 4.492 4.120 -0.000 0.000 0.290 119 V C -2.308 173.480 176.094 -0.511 0.000 1.330 119 V CA -0.564 61.587 62.300 -0.248 0.000 0.944 119 V CB 0.921 32.676 31.823 -0.113 0.000 1.090 119 V HN 0.635 nan 8.190 nan 0.000 0.436 120 W N 4.893 126.184 121.300 -0.015 0.000 2.739 120 W HA 0.834 5.494 4.660 -0.000 0.000 0.331 120 W C -0.415 176.122 176.519 0.029 0.000 1.049 120 W CA -0.488 56.838 57.345 -0.033 0.000 1.234 120 W CB 1.893 31.260 29.460 -0.155 0.000 1.404 120 W HN 0.824 nan 8.180 nan 0.000 0.477 121 C N 3.519 122.961 119.300 0.237 0.000 3.199 121 C HA 0.198 4.658 4.460 -0.000 0.000 0.392 121 C C -0.639 174.441 174.990 0.151 0.000 1.050 121 C CA -0.709 58.414 59.018 0.175 0.000 1.222 121 C CB 0.660 28.476 27.740 0.125 0.000 1.595 121 C HN 0.713 nan 8.230 nan 0.000 0.560 122 D N 3.160 123.640 120.400 0.134 0.000 2.487 122 D HA 0.023 4.663 4.640 -0.000 0.000 0.243 122 D C 1.242 177.600 176.300 0.096 0.000 1.154 122 D CA 0.613 54.679 54.000 0.110 0.000 0.876 122 D CB 1.082 41.938 40.800 0.092 0.000 1.161 122 D HN 0.622 nan 8.370 nan 0.000 0.478 123 E N 3.784 124.038 120.200 0.090 0.000 2.171 123 E HA -0.177 4.173 4.350 -0.000 0.000 0.197 123 E C 2.011 178.653 176.600 0.071 0.000 0.997 123 E CA 0.645 57.094 56.400 0.082 0.000 0.810 123 E CB -0.082 29.662 29.700 0.074 0.000 0.738 123 E HN 0.644 nan 8.360 nan 0.000 0.467 124 L N 0.523 121.783 121.223 0.062 0.000 2.201 124 L HA -0.142 4.198 4.340 -0.000 0.000 0.212 124 L C 1.935 178.836 176.870 0.053 0.000 1.105 124 L CA 1.079 55.949 54.840 0.050 0.000 0.775 124 L CB -0.258 41.828 42.059 0.044 0.000 0.913 124 L HN 0.089 nan 8.230 nan 0.000 0.440 125 E N -0.828 119.411 120.200 0.064 0.000 2.474 125 E HA 0.047 4.397 4.350 -0.000 0.000 0.194 125 E C 0.319 176.963 176.600 0.074 0.000 1.041 125 E CA -0.237 56.202 56.400 0.065 0.000 0.874 125 E CB 0.552 30.294 29.700 0.070 0.000 0.914 125 E HN 0.136 nan 8.360 nan 0.000 0.498 126 V N 2.926 122.890 119.914 0.084 0.000 2.529 126 V HA -0.011 4.109 4.120 -0.000 0.000 0.292 126 V C 0.723 176.872 176.094 0.092 0.000 1.028 126 V CA 0.275 62.636 62.300 0.103 0.000 1.074 126 V CB 0.664 32.566 31.823 0.133 0.000 0.958 126 V HN 0.242 nan 8.190 nan 0.000 0.481 127 T N 1.562 116.175 114.554 0.098 0.000 2.936 127 T HA 0.291 4.641 4.350 -0.000 0.000 0.282 127 T C 0.795 175.560 174.700 0.108 0.000 1.003 127 T CA -0.480 61.668 62.100 0.080 0.000 1.005 127 T CB 1.609 70.519 68.868 0.069 0.000 1.097 127 T HN 0.592 nan 8.240 nan 0.000 0.532 128 Q N -0.057 119.783 119.800 0.066 0.000 2.124 128 Q HA -0.197 4.143 4.340 -0.000 0.000 0.202 128 Q C 1.648 177.728 176.000 0.133 0.000 0.977 128 Q CA 1.892 57.735 55.803 0.067 0.000 0.850 128 Q CB -0.148 28.592 28.738 0.004 0.000 0.901 128 Q HN 0.797 nan 8.270 nan 0.000 0.429 129 E N 0.634 120.895 120.200 0.101 0.000 2.051 129 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 129 E C 1.765 178.441 176.600 0.126 0.000 0.991 129 E CA 1.072 57.533 56.400 0.101 0.000 0.799 129 E CB -0.343 29.401 29.700 0.072 0.000 0.748 129 E HN 0.275 nan 8.360 nan 0.000 0.449 130 L N -0.133 121.168 121.223 0.130 0.000 2.056 130 L HA -0.065 4.275 4.340 -0.000 0.000 0.207 130 L C 2.048 179.009 176.870 0.153 0.000 1.078 130 L CA 1.538 56.451 54.840 0.122 0.000 0.749 130 L CB -0.646 41.480 42.059 0.111 0.000 0.901 130 L HN 0.169 nan 8.230 nan 0.000 0.433 131 F N 0.568 120.565 119.950 0.078 0.000 2.065 131 F HA -0.297 4.230 4.527 -0.000 0.000 0.298 131 F C 2.166 178.064 175.800 0.162 0.000 1.112 131 F CA 2.174 60.240 58.000 0.110 0.000 1.212 131 F CB -0.299 38.707 39.000 0.010 0.000 0.975 131 F HN 0.206 nan 8.300 nan 0.000 0.476 132 D N 0.327 120.970 120.400 0.404 0.000 2.123 132 D HA -0.216 4.424 4.640 -0.000 0.000 0.196 132 D C 2.164 178.573 176.300 0.183 0.000 0.992 132 D CA 1.380 55.563 54.000 0.304 0.000 0.833 132 D CB -0.500 40.426 40.800 0.211 0.000 0.954 132 D HN 0.341 nan 8.370 nan 0.000 0.455 133 K N 0.758 121.236 120.400 0.130 0.000 2.032 133 K HA -0.124 4.196 4.320 -0.000 0.000 0.209 133 K C 1.970 178.599 176.600 0.048 0.000 1.048 133 K CA 0.965 57.301 56.287 0.082 0.000 0.927 133 K CB -0.016 32.525 32.500 0.069 0.000 0.712 133 K HN -0.042 nan 8.250 nan 0.000 0.441 134 V N 0.694 120.617 119.914 0.015 0.000 2.307 134 V HA -0.199 3.921 4.120 -0.000 0.000 0.245 134 V C 2.096 178.093 176.094 -0.163 0.000 1.045 134 V CA 1.680 63.926 62.300 -0.089 0.000 1.024 134 V CB -0.541 31.189 31.823 -0.154 0.000 0.651 134 V HN 0.230 nan 8.190 nan 0.000 0.449 135 F N 0.832 120.641 119.950 -0.235 0.000 2.234 135 F HA -0.073 4.454 4.527 -0.000 0.000 0.299 135 F C 2.326 178.122 175.800 -0.006 0.000 1.087 135 F CA 1.144 59.048 58.000 -0.160 0.000 1.340 135 F CB -0.617 38.268 39.000 -0.191 0.000 1.031 135 F HN 0.189 nan 8.300 nan 0.000 0.500 136 N N 0.135 118.939 118.700 0.173 0.000 2.166 136 N HA -0.160 4.580 4.740 -0.000 0.000 0.186 136 N C 1.871 177.446 175.510 0.108 0.000 1.019 136 N CA 1.102 54.243 53.050 0.152 0.000 0.856 136 N CB -0.555 38.004 38.487 0.120 0.000 0.993 136 N HN 0.245 nan 8.380 nan 0.000 0.426 137 L N 0.929 122.181 121.223 0.049 0.000 2.121 137 L HA 0.139 4.479 4.340 -0.000 0.000 0.200 137 L C 1.406 178.274 176.870 -0.004 0.000 1.077 137 L CA 1.526 56.383 54.840 0.029 0.000 0.766 137 L CB -0.807 41.260 42.059 0.012 0.000 0.931 137 L HN -0.038 nan 8.230 nan 0.000 0.452 138 N N -1.034 117.608 118.700 -0.098 0.000 2.309 138 N HA -0.081 4.659 4.740 -0.000 0.000 0.182 138 N C 1.286 176.701 175.510 -0.159 0.000 1.018 138 N CA 1.661 54.600 53.050 -0.185 0.000 0.876 138 N CB -0.075 38.187 38.487 -0.375 0.000 0.972 138 N HN 0.469 nan 8.380 nan 0.000 0.434 139 T N -0.923 113.580 114.554 -0.085 0.000 3.238 139 T HA 0.147 4.497 4.350 -0.000 0.000 0.242 139 T C 1.780 176.692 174.700 0.354 0.000 0.980 139 T CA -0.219 61.939 62.100 0.097 0.000 1.235 139 T CB 0.557 69.435 68.868 0.017 0.000 1.069 139 T HN -0.027 nan 8.240 nan 0.000 0.407 140 R N 0.976 121.675 120.500 0.330 0.000 2.091 140 R HA -0.076 4.264 4.340 -0.000 0.000 0.238 140 R C 2.544 179.095 176.300 0.418 0.000 1.136 140 R CA 1.812 58.152 56.100 0.399 0.000 0.959 140 R CB -0.764 29.756 30.300 0.366 0.000 0.856 140 R HN 0.424 nan 8.270 nan 0.000 0.437 141 G N 0.199 109.165 108.800 0.276 0.000 2.440 141 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.218 141 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.218 141 G C 1.211 176.219 174.900 0.180 0.000 1.154 141 G CA 0.627 45.862 45.100 0.225 0.000 0.767 141 G HN 0.415 nan 8.290 nan 0.000 0.552 142 Q N -0.837 119.049 119.800 0.143 0.000 2.167 142 Q HA -0.054 4.286 4.340 -0.000 0.000 0.202 142 Q C 2.243 178.181 176.000 -0.103 0.000 0.970 142 Q CA 0.939 56.776 55.803 0.056 0.000 0.855 142 Q CB -0.241 28.559 28.738 0.103 0.000 0.911 142 Q HN 0.566 nan 8.270 nan 0.000 0.438 143 F N 0.570 120.396 119.950 -0.207 0.000 2.102 143 F HA -0.213 4.314 4.527 -0.000 0.000 0.298 143 F C 1.654 177.095 175.800 -0.599 0.000 1.105 143 F CA 1.397 58.998 58.000 -0.665 0.000 1.239 143 F CB -0.231 38.259 39.000 -0.850 0.000 0.991 143 F HN -0.085 nan 8.300 nan 0.000 0.474 144 F N -0.448 119.440 119.950 -0.103 0.000 2.234 144 F HA -0.139 4.388 4.527 -0.000 0.000 0.299 144 F C 2.299 177.910 175.800 -0.315 0.000 1.087 144 F CA 1.154 59.062 58.000 -0.154 0.000 1.340 144 F CB -0.868 38.155 39.000 0.038 0.000 1.031 144 F HN -0.207 nan 8.300 nan 0.000 0.500 145 V N -0.113 119.733 119.914 -0.113 0.000 2.343 145 V HA -0.310 3.810 4.120 -0.000 0.000 0.247 145 V C 2.540 178.410 176.094 -0.373 0.000 1.051 145 V CA 1.816 64.040 62.300 -0.125 0.000 1.036 145 V CB -1.202 30.654 31.823 0.056 0.000 0.654 145 V HN 0.359 nan 8.190 nan 0.000 0.451 146 A N -0.789 121.667 122.820 -0.607 0.000 1.898 146 A HA -0.289 4.031 4.320 -0.000 0.000 0.216 146 A C 2.262 179.335 177.584 -0.851 0.000 1.181 146 A CA 1.983 53.454 52.037 -0.943 0.000 0.620 146 A CB -0.538 17.418 19.000 -1.740 0.000 0.819 146 A HN 0.603 nan 8.150 nan 0.000 0.442 147 Q N -0.949 118.375 119.800 -0.793 0.000 2.061 147 Q HA -0.249 4.091 4.340 -0.000 0.000 0.204 147 Q C 2.051 177.852 176.000 -0.332 0.000 0.984 147 Q CA 1.707 57.278 55.803 -0.387 0.000 0.846 147 Q CB -0.178 28.315 28.738 -0.409 0.000 0.902 147 Q HN 0.619 nan 8.270 nan 0.000 0.421 148 Q N -0.592 118.898 119.800 -0.518 0.000 2.167 148 Q HA -0.085 4.255 4.340 -0.000 0.000 0.202 148 Q C 2.002 177.712 176.000 -0.483 0.000 0.970 148 Q CA 1.390 56.752 55.803 -0.735 0.000 0.855 148 Q CB -0.442 27.264 28.738 -1.721 0.000 0.911 148 Q HN 0.556 nan 8.270 nan 0.000 0.438 149 G N 1.130 109.729 108.800 -0.334 0.000 2.402 149 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.216 149 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.216 149 G C 1.479 176.372 174.900 -0.012 0.000 1.162 149 G CA 0.712 45.810 45.100 -0.004 0.000 0.777 149 G HN 0.343 nan 8.290 nan 0.000 0.539 150 L N 0.813 121.996 121.223 -0.067 0.000 2.083 150 L HA 0.076 4.416 4.340 -0.000 0.000 0.209 150 L C 2.533 179.366 176.870 -0.062 0.000 1.083 150 L CA 2.423 57.257 54.840 -0.010 0.000 0.752 150 L CB -0.509 41.581 42.059 0.052 0.000 0.899 150 L HN 0.250 nan 8.230 nan 0.000 0.433 151 K N -2.042 118.269 120.400 -0.148 0.000 2.097 151 K HA -0.158 4.162 4.320 -0.000 0.000 0.205 151 K C 1.680 178.071 176.600 -0.349 0.000 1.050 151 K CA 1.497 57.614 56.287 -0.283 0.000 0.938 151 K CB -0.069 32.175 32.500 -0.427 0.000 0.718 151 K HN 0.553 nan 8.250 nan 0.000 0.442 152 H N -1.358 117.732 119.070 0.033 0.000 2.788 152 H HA 0.147 4.703 4.556 -0.000 0.000 0.262 152 H C 0.392 175.766 175.328 0.076 0.000 0.968 152 H CA -0.210 55.889 56.048 0.084 0.000 1.218 152 H CB -0.030 29.843 29.762 0.185 0.000 1.443 152 H HN 0.102 nan 8.280 nan 0.000 0.478 153 C N 3.734 123.140 119.300 0.177 0.000 2.596 153 C HA 0.063 4.523 4.460 -0.000 0.000 0.414 153 C C 1.337 176.369 174.990 0.071 0.000 1.396 153 C CA -0.037 59.051 59.018 0.117 0.000 1.698 153 C CB -0.408 27.397 27.740 0.108 0.000 2.572 153 C HN 0.348 nan 8.230 nan 0.000 0.604 154 R N 1.622 122.146 120.500 0.039 0.000 2.637 154 R HA 0.303 4.643 4.340 -0.000 0.000 0.269 154 R C 0.522 176.838 176.300 0.027 0.000 1.089 154 R CA -0.604 55.509 56.100 0.022 0.000 1.177 154 R CB 0.474 30.768 30.300 -0.010 0.000 1.091 154 R HN 0.681 nan 8.270 nan 0.000 0.540 155 R N 0.120 120.637 120.500 0.028 0.000 2.585 155 R HA -0.035 4.305 4.340 -0.000 0.000 0.275 155 R C 0.570 176.899 176.300 0.049 0.000 1.018 155 R CA 1.573 57.697 56.100 0.039 0.000 1.072 155 R CB 0.061 30.381 30.300 0.033 0.000 0.953 155 R HN 0.886 nan 8.270 nan 0.000 0.419 156 G N 2.212 111.057 108.800 0.074 0.000 2.157 156 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.248 156 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.248 156 G C 0.368 175.367 174.900 0.164 0.000 0.979 156 G CA -0.058 45.105 45.100 0.106 0.000 0.650 156 G HN 0.986 nan 8.290 nan 0.000 0.529 157 G N -0.778 108.104 108.800 0.137 0.000 2.653 157 G HA2 0.580 4.540 3.960 -0.000 0.000 0.265 157 G HA3 0.580 4.540 3.960 -0.000 0.000 0.265 157 G C -0.028 175.026 174.900 0.256 0.000 1.237 157 G CA -0.389 44.831 45.100 0.199 0.000 0.946 157 G HN 0.448 nan 8.290 nan 0.000 0.522 158 R N -0.745 119.960 120.500 0.342 0.000 2.584 158 R HA 0.391 4.731 4.340 -0.000 0.000 0.276 158 R C -1.344 175.049 176.300 0.154 0.000 1.046 158 R CA -0.598 55.620 56.100 0.196 0.000 0.906 158 R CB 2.012 32.362 30.300 0.085 0.000 1.215 158 R HN 0.439 nan 8.270 nan 0.000 0.449 159 I N 3.994 124.604 120.570 0.067 0.000 2.436 159 I HA 0.504 4.674 4.170 -0.000 0.000 0.289 159 I C -0.251 175.860 176.117 -0.010 0.000 1.010 159 I CA -0.711 60.604 61.300 0.024 0.000 1.098 159 I CB 1.903 39.881 38.000 -0.037 0.000 1.266 159 I HN 0.380 nan 8.210 nan 0.000 0.434 160 I N 6.887 127.448 120.570 -0.015 0.000 2.478 160 I HA 0.400 4.570 4.170 -0.000 0.000 0.287 160 I C -0.438 175.661 176.117 -0.032 0.000 1.042 160 I CA -0.493 60.790 61.300 -0.028 0.000 1.067 160 I CB 1.712 39.693 38.000 -0.033 0.000 1.233 160 I HN 0.318 nan 8.210 nan 0.000 0.431 161 L N 4.666 125.866 121.223 -0.037 0.000 2.416 161 L HA 0.597 4.937 4.340 -0.000 0.000 0.262 161 L C 0.007 176.858 176.870 -0.031 0.000 1.093 161 L CA -0.581 54.239 54.840 -0.034 0.000 0.801 161 L CB 1.408 43.454 42.059 -0.022 0.000 1.191 161 L HN 0.484 nan 8.230 nan 0.000 0.459 162 T N 0.133 114.665 114.554 -0.036 0.000 2.809 162 T HA 0.287 4.637 4.350 -0.000 0.000 0.296 162 T C 0.009 174.658 174.700 -0.084 0.000 1.015 162 T CA -0.284 61.787 62.100 -0.047 0.000 0.954 162 T CB 1.743 70.592 68.868 -0.033 0.000 0.950 162 T HN 0.656 nan 8.240 nan 0.000 0.450 163 S N 2.530 118.176 115.700 -0.089 0.000 3.006 163 S HA 0.861 5.330 4.470 -0.000 0.000 0.225 163 S C -0.018 174.512 174.600 -0.116 0.000 1.097 163 S CA -0.326 57.792 58.200 -0.138 0.000 1.260 163 S CB 0.888 64.020 63.200 -0.113 0.000 1.085 163 S HN 0.754 nan 8.310 nan 0.000 0.568 164 S N -1.283 114.364 115.700 -0.089 0.000 2.614 164 S HA 0.235 4.705 4.470 -0.000 0.000 0.280 164 S C 0.487 175.090 174.600 0.005 0.000 1.111 164 S CA -0.125 58.067 58.200 -0.013 0.000 0.847 164 S CB 0.085 63.330 63.200 0.074 0.000 1.079 164 S HN 0.782 nan 8.310 nan 0.000 0.452 165 I N 1.506 122.093 120.570 0.029 0.000 2.756 165 I HA 0.175 4.345 4.170 -0.000 0.000 0.262 165 I C 1.964 178.136 176.117 0.092 0.000 1.225 165 I CA 1.512 62.837 61.300 0.041 0.000 1.472 165 I CB -0.650 37.373 38.000 0.038 0.000 1.094 165 I HN 0.557 nan 8.210 nan 0.000 0.454 166 A N 1.656 124.575 122.820 0.164 0.000 2.070 166 A HA 0.087 4.407 4.320 -0.000 0.000 0.220 166 A C 2.537 180.199 177.584 0.130 0.000 1.159 166 A CA 1.443 53.645 52.037 0.275 0.000 0.656 166 A CB -0.673 18.660 19.000 0.555 0.000 0.800 166 A HN 0.598 nan 8.150 nan 0.000 0.453 167 A N -0.282 122.547 122.820 0.015 0.000 2.019 167 A HA 0.070 4.390 4.320 -0.000 0.000 0.219 167 A C 1.875 179.449 177.584 -0.018 0.000 1.164 167 A CA 1.901 53.900 52.037 -0.062 0.000 0.644 167 A CB -0.587 18.341 19.000 -0.119 0.000 0.805 167 A HN 1.205 nan 8.150 nan 0.000 0.449 168 V N -4.723 115.200 119.914 0.016 0.000 3.477 168 V HA 0.397 4.517 4.120 -0.000 0.000 0.297 168 V C 0.652 176.774 176.094 0.047 0.000 1.433 168 V CA -0.300 62.013 62.300 0.021 0.000 1.052 168 V CB -0.800 31.029 31.823 0.011 0.000 0.895 168 V HN 0.347 nan 8.190 nan 0.000 0.438 169 M N 2.592 122.240 119.600 0.079 0.000 2.226 169 M HA 0.432 4.912 4.480 -0.000 0.000 0.324 169 M C 0.670 177.020 176.300 0.084 0.000 1.112 169 M CA 0.722 56.080 55.300 0.097 0.000 1.176 169 M CB 1.391 34.083 32.600 0.154 0.000 1.430 169 M HN 0.575 nan 8.290 nan 0.000 0.462 170 T N -2.167 112.431 114.554 0.073 0.000 2.942 170 T HA 0.697 5.047 4.350 -0.000 0.000 0.289 170 T C 0.732 175.468 174.700 0.060 0.000 1.044 170 T CA -0.157 61.980 62.100 0.060 0.000 1.023 170 T CB 1.731 70.627 68.868 0.046 0.000 1.123 170 T HN 0.990 nan 8.240 nan 0.000 0.512 171 G N 0.498 109.329 108.800 0.052 0.000 2.162 171 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.260 171 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.260 171 G C 0.007 174.929 174.900 0.036 0.000 0.976 171 G CA 0.057 45.182 45.100 0.043 0.000 0.655 171 G HN 0.796 nan 8.290 nan 0.000 0.533 172 I N 2.374 122.974 120.570 0.049 0.000 2.321 172 I HA 0.383 4.553 4.170 -0.000 0.000 0.291 172 I C -1.369 174.798 176.117 0.083 0.000 0.998 172 I CA -2.497 58.823 61.300 0.033 0.000 1.227 172 I CB 0.939 38.955 38.000 0.027 0.000 1.368 172 I HN 0.021 nan 8.210 nan 0.000 0.466 173 P HA 0.381 nan 4.420 nan 0.000 0.283 173 P C -0.555 176.872 177.300 0.213 0.000 1.271 173 P CA -0.453 62.721 63.100 0.123 0.000 0.841 173 P CB 0.796 32.551 31.700 0.091 0.000 1.122 174 N N -0.919 117.893 118.700 0.187 0.000 2.721 174 N HA -0.234 4.506 4.740 -0.000 0.000 0.249 174 N C 0.227 175.871 175.510 0.223 0.000 1.072 174 N CA 0.629 53.809 53.050 0.217 0.000 0.710 174 N CB -1.985 36.666 38.487 0.274 0.000 0.993 174 N HN 0.634 nan 8.380 nan 0.000 0.547 175 H N -1.617 117.430 119.070 -0.038 0.000 2.750 175 H HA 0.410 4.966 4.556 -0.000 0.000 0.252 175 H C 1.503 176.743 175.328 -0.146 0.000 1.176 175 H CA 0.381 56.266 56.048 -0.272 0.000 0.987 175 H CB 0.455 29.974 29.762 -0.406 0.000 1.810 175 H HN 0.391 nan 8.280 nan 0.000 0.630 176 A N 0.634 123.450 122.820 -0.007 0.000 1.972 176 A HA -0.107 4.213 4.320 -0.000 0.000 0.219 176 A C 2.160 179.714 177.584 -0.051 0.000 1.169 176 A CA 0.765 52.795 52.037 -0.012 0.000 0.635 176 A CB -0.406 18.626 19.000 0.053 0.000 0.810 176 A HN 0.415 nan 8.150 nan 0.000 0.446 177 L N -2.445 118.735 121.223 -0.071 0.000 2.056 177 L HA -0.170 4.170 4.340 -0.000 0.000 0.207 177 L C 2.590 179.287 176.870 -0.288 0.000 1.078 177 L CA 1.739 56.526 54.840 -0.089 0.000 0.749 177 L CB -0.666 41.341 42.059 -0.087 0.000 0.901 177 L HN 0.555 nan 8.230 nan 0.000 0.433 178 Y N 0.731 120.682 120.300 -0.582 0.000 2.163 178 Y HA -0.216 4.334 4.550 -0.000 0.000 0.288 178 Y C 2.570 178.103 175.900 -0.612 0.000 1.136 178 Y CA 1.310 58.971 58.100 -0.731 0.000 1.147 178 Y CB -0.263 37.489 38.460 -1.179 0.000 0.987 178 Y HN 0.082 nan 8.280 nan 0.000 0.509 179 A N -0.015 122.525 122.820 -0.466 0.000 1.908 179 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 179 A C 2.452 179.877 177.584 -0.265 0.000 1.181 179 A CA 1.926 53.788 52.037 -0.292 0.000 0.627 179 A CB -1.703 17.218 19.000 -0.132 0.000 0.818 179 A HN 0.590 nan 8.150 nan 0.000 0.445 180 G N -0.342 108.346 108.800 -0.187 0.000 2.408 180 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.217 180 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.217 180 G C 1.957 176.723 174.900 -0.223 0.000 1.150 180 G CA 1.672 46.740 45.100 -0.053 0.000 0.776 180 G HN 0.865 nan 8.290 nan 0.000 0.542 181 S N 0.383 115.679 115.700 -0.673 0.000 2.402 181 S HA 0.022 4.492 4.470 -0.000 0.000 0.229 181 S C 2.136 176.330 174.600 -0.675 0.000 1.021 181 S CA 1.124 58.639 58.200 -1.142 0.000 0.974 181 S CB -0.047 62.277 63.200 -1.460 0.000 0.800 181 S HN 0.166 nan 8.310 nan 0.000 0.484 182 K N 1.867 121.892 120.400 -0.625 0.000 2.098 182 K HA 0.328 4.648 4.320 -0.000 0.000 0.203 182 K C 2.537 178.938 176.600 -0.332 0.000 1.051 182 K CA 1.144 57.133 56.287 -0.497 0.000 0.957 182 K CB -1.178 30.964 32.500 -0.597 0.000 0.738 182 K HN 0.456 nan 8.250 nan 0.000 0.447 183 A N 1.797 124.450 122.820 -0.278 0.000 1.940 183 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 183 A C 2.403 179.852 177.584 -0.226 0.000 1.176 183 A CA 2.134 54.056 52.037 -0.192 0.000 0.631 183 A CB -0.633 18.289 19.000 -0.130 0.000 0.814 183 A HN 0.289 nan 8.150 nan 0.000 0.446 184 A N -0.581 122.070 122.820 -0.282 0.000 1.940 184 A HA -0.072 4.247 4.320 -0.000 0.000 0.219 184 A C 2.180 179.336 177.584 -0.714 0.000 1.176 184 A CA 1.901 53.679 52.037 -0.432 0.000 0.631 184 A CB -0.933 17.838 19.000 -0.381 0.000 0.814 184 A HN 0.455 nan 8.150 nan 0.000 0.446 185 V N 0.167 119.777 119.914 -0.505 0.000 2.626 185 V HA -0.241 3.879 4.120 -0.000 0.000 0.252 185 V C 2.296 178.310 176.094 -0.133 0.000 1.067 185 V CA 2.094 64.215 62.300 -0.299 0.000 1.081 185 V CB -0.810 30.939 31.823 -0.123 0.000 0.686 185 V HN 0.651 nan 8.190 nan 0.000 0.468 186 E N 0.410 120.518 120.200 -0.154 0.000 2.106 186 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 186 E C 2.348 178.926 176.600 -0.037 0.000 0.984 186 E CA 1.171 57.526 56.400 -0.074 0.000 0.806 186 E CB -0.406 29.245 29.700 -0.081 0.000 0.750 186 E HN 0.649 nan 8.360 nan 0.000 0.458 187 G N 0.887 109.630 108.800 -0.096 0.000 2.402 187 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.216 187 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.216 187 G C 1.194 176.188 174.900 0.156 0.000 1.162 187 G CA 0.296 45.384 45.100 -0.020 0.000 0.777 187 G HN 0.097 nan 8.290 nan 0.000 0.539 188 F N 0.907 120.927 119.950 0.117 0.000 2.126 188 F HA -0.065 4.462 4.527 -0.000 0.000 0.299 188 F C 2.926 178.865 175.800 0.232 0.000 1.096 188 F CA 0.179 58.322 58.000 0.238 0.000 1.255 188 F CB -1.359 37.769 39.000 0.214 0.000 0.997 188 F HN 0.294 nan 8.300 nan 0.000 0.479 189 C N 1.350 120.823 119.300 0.289 0.000 2.413 189 C HA -0.191 4.269 4.460 -0.000 0.000 0.276 189 C C 2.976 178.053 174.990 0.145 0.000 1.236 189 C CA 1.182 60.300 59.018 0.168 0.000 1.735 189 C CB -1.067 26.716 27.740 0.072 0.000 2.031 189 C HN 0.442 nan 8.230 nan 0.000 0.474 190 R N 0.601 121.166 120.500 0.108 0.000 2.096 190 R HA -0.049 4.291 4.340 -0.000 0.000 0.235 190 R C 2.512 178.853 176.300 0.068 0.000 1.127 190 R CA 1.568 57.705 56.100 0.062 0.000 0.968 190 R CB -0.508 29.812 30.300 0.035 0.000 0.861 190 R HN 0.661 nan 8.270 nan 0.000 0.440 191 A N 0.663 123.549 122.820 0.110 0.000 1.855 191 A HA -0.122 4.198 4.320 -0.000 0.000 0.215 191 A C 1.909 179.474 177.584 -0.031 0.000 1.191 191 A CA 1.060 53.118 52.037 0.035 0.000 0.613 191 A CB -0.644 18.392 19.000 0.061 0.000 0.829 191 A HN 0.206 nan 8.150 nan 0.000 0.442 192 F N 0.331 120.280 119.950 -0.000 0.000 2.216 192 F HA -0.099 4.428 4.527 -0.000 0.000 0.300 192 F C 2.722 178.494 175.800 -0.048 0.000 1.085 192 F CA 0.947 58.914 58.000 -0.054 0.000 1.326 192 F CB -0.198 38.745 39.000 -0.094 0.000 1.027 192 F HN 0.270 nan 8.300 nan 0.000 0.497 193 A N -0.363 122.533 122.820 0.126 0.000 1.933 193 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 193 A C 2.333 179.919 177.584 0.002 0.000 1.175 193 A CA 1.904 53.969 52.037 0.047 0.000 0.628 193 A CB -1.148 17.857 19.000 0.008 0.000 0.814 193 A HN 0.174 nan 8.150 nan 0.000 0.444 194 V N 0.636 120.540 119.914 -0.017 0.000 2.358 194 V HA -0.202 3.918 4.120 -0.000 0.000 0.246 194 V C 1.982 178.046 176.094 -0.050 0.000 1.047 194 V CA 2.157 64.433 62.300 -0.040 0.000 1.035 194 V CB -0.722 31.072 31.823 -0.049 0.000 0.658 194 V HN 0.515 nan 8.190 nan 0.000 0.452 195 D N -0.731 119.619 120.400 -0.082 0.000 2.264 195 D HA -0.112 4.528 4.640 -0.000 0.000 0.208 195 D C 1.858 178.131 176.300 -0.045 0.000 0.966 195 D CA 1.305 55.238 54.000 -0.111 0.000 0.864 195 D CB -0.107 40.529 40.800 -0.273 0.000 0.933 195 D HN 0.465 nan 8.370 nan 0.000 0.499 196 C N 0.227 119.532 119.300 0.008 0.000 2.799 196 C HA 0.238 4.697 4.460 -0.000 0.000 0.267 196 C C 2.563 177.564 174.990 0.018 0.000 1.257 196 C CA -0.230 58.808 59.018 0.033 0.000 1.702 196 C CB -0.502 27.283 27.740 0.075 0.000 1.934 196 C HN 0.361 nan 8.230 nan 0.000 0.594 197 G N 1.554 110.356 108.800 0.003 0.000 2.476 197 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.218 197 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.218 197 G C 1.879 176.787 174.900 0.012 0.000 1.164 197 G CA 1.163 46.265 45.100 0.002 0.000 0.768 197 G HN 0.573 nan 8.290 nan 0.000 0.560 198 A N 0.248 123.071 122.820 0.005 0.000 1.978 198 A HA -0.027 4.293 4.320 -0.000 0.000 0.220 198 A C 2.247 179.840 177.584 0.015 0.000 1.170 198 A CA 1.839 53.881 52.037 0.008 0.000 0.636 198 A CB -0.209 18.791 19.000 -0.001 0.000 0.810 198 A HN 0.257 nan 8.150 nan 0.000 0.448 199 K N -1.268 119.141 120.400 0.016 0.000 2.459 199 K HA 0.105 4.425 4.320 -0.000 0.000 0.193 199 K C 1.056 177.676 176.600 0.034 0.000 1.030 199 K CA 0.714 57.014 56.287 0.022 0.000 1.026 199 K CB -0.323 32.189 32.500 0.020 0.000 0.809 199 K HN 0.787 nan 8.250 nan 0.000 0.504 200 G N 1.462 110.285 108.800 0.039 0.000 2.225 200 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.264 200 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.264 200 G C -0.166 174.771 174.900 0.062 0.000 1.060 200 G CA 0.188 45.319 45.100 0.052 0.000 0.833 200 G HN 0.106 nan 8.290 nan 0.000 0.498 201 V N 1.188 121.136 119.914 0.056 0.000 2.448 201 V HA 0.728 4.847 4.120 -0.000 0.000 0.295 201 V C 0.832 176.958 176.094 0.054 0.000 1.025 201 V CA -0.081 62.261 62.300 0.069 0.000 0.859 201 V CB 1.754 33.618 31.823 0.069 0.000 0.988 201 V HN 0.745 nan 8.190 nan 0.000 0.431 202 T N 2.288 116.874 114.554 0.053 0.000 2.899 202 T HA 0.746 5.096 4.350 -0.000 0.000 0.284 202 T C -0.530 174.185 174.700 0.025 0.000 1.004 202 T CA -0.636 61.477 62.100 0.023 0.000 1.043 202 T CB 1.736 70.609 68.868 0.009 0.000 1.013 202 T HN 0.351 nan 8.240 nan 0.000 0.518 203 V N 3.036 122.957 119.914 0.012 0.000 2.569 203 V HA 0.530 4.650 4.120 -0.000 0.000 0.301 203 V C -0.692 175.402 176.094 0.000 0.000 1.044 203 V CA -0.948 61.361 62.300 0.014 0.000 0.874 203 V CB 1.516 33.371 31.823 0.053 0.000 1.002 203 V HN 0.958 nan 8.190 nan 0.000 0.424 204 N N 1.680 120.372 118.700 -0.012 0.000 2.509 204 N HA 0.643 5.383 4.740 -0.000 0.000 0.280 204 N C -1.466 174.033 175.510 -0.019 0.000 1.306 204 N CA -0.354 52.685 53.050 -0.018 0.000 0.782 204 N CB 2.390 40.860 38.487 -0.028 0.000 1.493 204 N HN 0.676 nan 8.380 nan 0.000 0.498 205 C N 1.495 120.783 119.300 -0.020 0.000 2.482 205 C HA 0.669 5.129 4.460 -0.000 0.000 0.317 205 C C -0.447 174.526 174.990 -0.029 0.000 1.197 205 C CA -0.761 58.243 59.018 -0.024 0.000 1.432 205 C CB -0.869 26.859 27.740 -0.020 0.000 2.062 205 C HN 0.654 nan 8.230 nan 0.000 0.471 206 I N 3.696 124.248 120.570 -0.031 0.000 2.428 206 I HA 0.808 4.978 4.170 -0.000 0.000 0.296 206 I C 0.050 176.148 176.117 -0.032 0.000 0.985 206 I CA -0.309 60.974 61.300 -0.029 0.000 1.260 206 I CB 1.660 39.643 38.000 -0.028 0.000 1.389 206 I HN 0.754 nan 8.210 nan 0.000 0.484 207 A N 6.216 129.021 122.820 -0.026 0.000 2.709 207 A HA 0.720 5.040 4.320 -0.000 0.000 0.332 207 A C -2.746 174.829 177.584 -0.015 0.000 1.241 207 A CA -1.537 50.485 52.037 -0.025 0.000 0.782 207 A CB 0.053 19.038 19.000 -0.025 0.000 1.109 207 A HN 0.573 nan 8.150 nan 0.000 0.472 208 P HA 0.382 nan 4.420 nan 0.000 0.274 208 P C 0.811 178.101 177.300 -0.016 0.000 1.237 208 P CA 0.130 63.222 63.100 -0.014 0.000 0.793 208 P CB 1.227 32.918 31.700 -0.014 0.000 0.977 209 G N 0.381 109.170 108.800 -0.020 0.000 2.543 209 G HA2 0.480 4.440 3.960 -0.000 0.000 0.267 209 G HA3 0.480 4.440 3.960 -0.000 0.000 0.267 209 G C -0.071 174.808 174.900 -0.035 0.000 1.406 209 G CA -0.703 44.379 45.100 -0.029 0.000 1.048 209 G HN 0.587 nan 8.290 nan 0.000 0.548 210 G N -1.612 107.184 108.800 -0.007 0.000 2.340 210 G HA2 0.426 4.386 3.960 -0.000 0.000 0.245 210 G HA3 0.426 4.386 3.960 -0.000 0.000 0.245 210 G C -0.709 174.187 174.900 -0.006 0.000 1.294 210 G CA 0.076 45.256 45.100 0.133 0.000 0.896 210 G HN 0.640 nan 8.290 nan 0.000 0.522 211 V N 2.856 122.715 119.914 -0.092 0.000 2.577 211 V HA 0.241 4.361 4.120 -0.000 0.000 0.303 211 V C 0.078 175.774 176.094 -0.663 0.000 1.042 211 V CA -1.309 60.777 62.300 -0.357 0.000 0.872 211 V CB 1.872 33.596 31.823 -0.165 0.000 0.998 211 V HN 0.797 nan 8.190 nan 0.000 0.423 212 K N 4.158 123.896 120.400 -1.104 0.000 2.366 212 K HA 0.350 4.670 4.320 -0.000 0.000 0.279 212 K C 0.205 176.527 176.600 -0.463 0.000 1.098 212 K CA 0.799 56.411 56.287 -1.124 0.000 1.087 212 K CB -0.261 31.348 32.500 -1.485 0.000 0.901 212 K HN 1.096 nan 8.250 nan 0.000 0.463 213 T N -0.536 113.908 114.554 -0.183 0.000 2.665 213 T HA 0.256 4.606 4.350 -0.000 0.000 0.303 213 T C 0.278 175.030 174.700 0.086 0.000 1.334 213 T CA -0.805 61.283 62.100 -0.019 0.000 1.011 213 T CB 0.684 69.556 68.868 0.008 0.000 1.573 213 T HN 0.265 nan 8.240 nan 0.000 0.492 214 D N 0.063 120.511 120.400 0.079 0.000 2.117 214 D HA -0.080 4.560 4.640 -0.000 0.000 0.197 214 D C 1.886 178.259 176.300 0.121 0.000 0.987 214 D CA 1.391 55.448 54.000 0.095 0.000 0.829 214 D CB -0.203 40.641 40.800 0.073 0.000 0.961 214 D HN 0.585 nan 8.370 nan 0.000 0.460 215 M N -0.375 119.296 119.600 0.118 0.000 2.117 215 M HA -0.188 4.292 4.480 -0.000 0.000 0.262 215 M C 2.106 178.500 176.300 0.156 0.000 1.065 215 M CA 1.278 56.651 55.300 0.122 0.000 1.114 215 M CB -0.125 32.536 32.600 0.102 0.000 1.361 215 M HN -0.018 nan 8.290 nan 0.000 0.408 216 F N 1.158 121.107 119.950 -0.002 0.000 2.146 216 F HA -0.240 4.287 4.527 -0.000 0.000 0.298 216 F C 1.631 177.442 175.800 0.018 0.000 1.096 216 F CA 1.861 59.851 58.000 -0.018 0.000 1.275 216 F CB -0.272 38.682 39.000 -0.077 0.000 1.008 216 F HN 0.200 nan 8.300 nan 0.000 0.480 217 D N 0.088 120.664 120.400 0.295 0.000 2.219 217 D HA -0.159 4.481 4.640 -0.000 0.000 0.205 217 D C 1.987 178.339 176.300 0.086 0.000 0.970 217 D CA 1.209 55.316 54.000 0.179 0.000 0.851 217 D CB -0.201 40.706 40.800 0.178 0.000 0.943 217 D HN 0.428 nan 8.370 nan 0.000 0.488 218 E N 0.194 120.452 120.200 0.098 0.000 2.250 218 E HA 0.029 4.379 4.350 -0.000 0.000 0.192 218 E C 1.151 177.829 176.600 0.131 0.000 0.986 218 E CA 0.773 57.242 56.400 0.115 0.000 0.849 218 E CB 0.172 29.946 29.700 0.124 0.000 0.797 218 E HN 0.111 nan 8.360 nan 0.000 0.482 219 N N -0.690 118.052 118.700 0.069 0.000 2.181 219 N HA -0.001 4.739 4.740 -0.000 0.000 0.207 219 N C 1.164 176.626 175.510 -0.080 0.000 1.182 219 N CA 0.746 53.827 53.050 0.051 0.000 0.893 219 N CB 0.658 39.278 38.487 0.222 0.000 1.032 219 N HN 0.147 nan 8.380 nan 0.000 0.513 220 S N 1.193 116.739 115.700 -0.255 0.000 2.419 220 S HA -0.128 4.342 4.470 -0.000 0.000 0.235 220 S C 1.894 176.379 174.600 -0.193 0.000 1.019 220 S CA 0.399 58.351 58.200 -0.414 0.000 0.982 220 S CB -0.907 61.537 63.200 -1.260 0.000 0.789 220 S HN 0.607 nan 8.310 nan 0.000 0.490 221 W N 2.237 123.358 121.300 -0.298 0.000 2.350 221 W HA -0.150 4.510 4.660 -0.000 0.000 0.289 221 W C 1.600 177.894 176.519 -0.376 0.000 1.215 221 W CA 1.062 58.185 57.345 -0.370 0.000 1.236 221 W CB -1.234 27.939 29.460 -0.477 0.000 1.130 221 W HN 0.402 nan 8.180 nan 0.000 0.541 222 H N -0.274 118.085 119.070 -1.186 0.000 2.489 222 H HA -0.121 4.435 4.556 -0.000 0.000 0.293 222 H C 1.094 175.915 175.328 -0.845 0.000 1.066 222 H CA 1.927 57.090 56.048 -1.475 0.000 1.305 222 H CB -0.428 28.009 29.762 -2.208 0.000 1.386 222 H HN 0.335 nan 8.280 nan 0.000 0.551 223 Y N -0.133 120.024 120.300 -0.239 0.000 2.462 223 Y HA 0.357 4.907 4.550 -0.000 0.000 0.253 223 Y C 1.448 177.304 175.900 -0.072 0.000 1.095 223 Y CA -0.046 57.985 58.100 -0.115 0.000 1.283 223 Y CB 0.589 38.992 38.460 -0.095 0.000 1.138 223 Y HN -0.007 nan 8.280 nan 0.000 0.522 224 A N 1.797 124.647 122.820 0.051 0.000 2.440 224 A HA 0.321 4.641 4.320 -0.000 0.000 0.251 224 A C -2.440 175.167 177.584 0.038 0.000 1.089 224 A CA -1.339 50.719 52.037 0.036 0.000 0.779 224 A CB -0.336 18.662 19.000 -0.004 0.000 1.022 224 A HN 0.003 nan 8.150 nan 0.000 0.492 225 P HA 0.263 nan 4.420 nan 0.000 0.267 225 P C 0.947 178.279 177.300 0.054 0.000 1.209 225 P CA 1.799 64.928 63.100 0.048 0.000 0.763 225 P CB 0.658 32.387 31.700 0.048 0.000 0.816 226 G N 2.585 111.424 108.800 0.064 0.000 2.153 226 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.252 226 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.252 226 G C 0.644 175.628 174.900 0.141 0.000 0.994 226 G CA -0.219 44.938 45.100 0.095 0.000 0.698 226 G HN 0.864 nan 8.290 nan 0.000 0.521 227 G N -0.411 108.445 108.800 0.093 0.000 2.544 227 G HA2 0.657 4.617 3.960 -0.000 0.000 0.242 227 G HA3 0.657 4.617 3.960 -0.000 0.000 0.242 227 G C -0.233 174.766 174.900 0.165 0.000 1.247 227 G CA 0.253 45.386 45.100 0.056 0.000 0.840 227 G HN 1.461 nan 8.290 nan 0.000 0.578 228 Y N -1.479 118.790 120.300 -0.051 0.000 2.597 228 Y HA 0.607 5.157 4.550 -0.000 0.000 0.340 228 Y C -0.102 175.169 175.900 -1.048 0.000 1.097 228 Y CA -1.730 56.137 58.100 -0.389 0.000 1.037 228 Y CB 1.406 39.692 38.460 -0.291 0.000 1.305 228 Y HN 0.543 nan 8.280 nan 0.000 0.463 229 K N 1.088 120.507 120.400 -1.635 0.000 2.416 229 K HA 0.417 4.737 4.320 -0.000 0.000 0.283 229 K C 0.883 177.028 176.600 -0.758 0.000 1.037 229 K CA 1.209 56.371 56.287 -1.875 0.000 0.995 229 K CB -0.148 31.539 32.500 -1.355 0.000 0.938 229 K HN 1.260 nan 8.250 nan 0.000 0.475 230 G N 3.666 112.063 108.800 -0.673 0.000 2.201 230 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.212 230 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.212 230 G C 0.103 174.845 174.900 -0.262 0.000 0.994 230 G CA 0.006 44.924 45.100 -0.303 0.000 0.644 230 G HN 0.641 nan 8.290 nan 0.000 0.508 231 M N 2.277 121.471 119.600 -0.678 0.000 2.269 231 M HA 0.372 4.852 4.480 -0.000 0.000 0.350 231 M C -1.890 174.227 176.300 -0.306 0.000 1.429 231 M CA -0.975 53.880 55.300 -0.741 0.000 1.063 231 M CB 0.271 32.137 32.600 -1.222 0.000 1.841 231 M HN -0.017 nan 8.290 nan 0.000 0.455 232 P HA -0.056 nan 4.420 nan 0.000 0.264 232 P C -0.242 177.019 177.300 -0.065 0.000 1.183 232 P CA 0.181 63.238 63.100 -0.072 0.000 0.763 232 P CB 0.547 32.232 31.700 -0.025 0.000 0.807 233 Q N 2.597 122.380 119.800 -0.028 0.000 2.181 233 Q HA -0.235 4.105 4.340 -0.000 0.000 0.205 233 Q C 1.653 177.679 176.000 0.043 0.000 0.980 233 Q CA 1.769 57.580 55.803 0.012 0.000 0.862 233 Q CB -0.477 28.292 28.738 0.051 0.000 0.905 233 Q HN 0.325 nan 8.270 nan 0.000 0.429 234 E N -0.040 120.181 120.200 0.036 0.000 2.150 234 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 234 E C 1.622 178.246 176.600 0.039 0.000 0.985 234 E CA 0.967 57.395 56.400 0.047 0.000 0.814 234 E CB 0.097 29.819 29.700 0.037 0.000 0.752 234 E HN 0.198 nan 8.360 nan 0.000 0.466 235 K N 0.065 120.474 120.400 0.014 0.000 2.103 235 K HA 0.050 4.370 4.320 -0.000 0.000 0.204 235 K C 2.132 178.736 176.600 0.006 0.000 1.052 235 K CA 0.510 56.802 56.287 0.009 0.000 0.945 235 K CB -0.199 32.295 32.500 -0.009 0.000 0.722 235 K HN 0.135 nan 8.250 nan 0.000 0.443 236 I N 1.005 121.568 120.570 -0.011 0.000 2.142 236 I HA -0.304 3.866 4.170 -0.000 0.000 0.240 236 I C 1.407 177.563 176.117 0.066 0.000 1.078 236 I CA 1.380 62.674 61.300 -0.010 0.000 1.343 236 I CB -0.330 37.635 38.000 -0.058 0.000 1.046 236 I HN 0.153 nan 8.210 nan 0.000 0.405 237 D N 0.865 121.338 120.400 0.122 0.000 2.133 237 D HA -0.203 4.436 4.640 -0.000 0.000 0.195 237 D C 2.111 178.482 176.300 0.117 0.000 0.997 237 D CA 1.358 55.464 54.000 0.177 0.000 0.840 237 D CB -0.253 40.644 40.800 0.161 0.000 0.947 237 D HN 0.443 nan 8.370 nan 0.000 0.452 238 E N -0.107 120.141 120.200 0.080 0.000 2.106 238 E HA -0.038 4.312 4.350 -0.000 0.000 0.192 238 E C 2.213 178.848 176.600 0.058 0.000 0.984 238 E CA 0.923 57.360 56.400 0.063 0.000 0.806 238 E CB -0.178 29.550 29.700 0.048 0.000 0.750 238 E HN 0.291 nan 8.360 nan 0.000 0.458 239 G N 1.186 110.019 108.800 0.055 0.000 2.402 239 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.216 239 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.216 239 G C 1.581 176.518 174.900 0.062 0.000 1.162 239 G CA 0.317 45.447 45.100 0.050 0.000 0.777 239 G HN 0.056 nan 8.290 nan 0.000 0.539 240 L N 0.626 121.897 121.223 0.081 0.000 2.027 240 L HA -0.004 4.336 4.340 -0.000 0.000 0.206 240 L C 3.419 180.341 176.870 0.086 0.000 1.074 240 L CA 0.986 55.885 54.840 0.098 0.000 0.745 240 L CB -0.438 41.715 42.059 0.157 0.000 0.898 240 L HN 0.293 nan 8.230 nan 0.000 0.433 241 A N 0.271 123.143 122.820 0.086 0.000 1.940 241 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 241 A C 1.992 179.609 177.584 0.054 0.000 1.176 241 A CA 1.905 53.983 52.037 0.068 0.000 0.631 241 A CB -0.594 18.447 19.000 0.068 0.000 0.814 241 A HN 0.449 nan 8.150 nan 0.000 0.446 242 N N -0.581 118.150 118.700 0.051 0.000 2.381 242 N HA -0.068 4.672 4.740 -0.000 0.000 0.182 242 N C 1.082 176.616 175.510 0.041 0.000 1.025 242 N CA 0.999 54.075 53.050 0.042 0.000 0.888 242 N CB -0.239 38.272 38.487 0.039 0.000 0.965 242 N HN 0.323 nan 8.380 nan 0.000 0.438 243 M N -0.018 119.610 119.600 0.047 0.000 2.563 243 M HA 0.102 4.582 4.480 -0.000 0.000 0.231 243 M C 0.241 176.566 176.300 0.042 0.000 1.136 243 M CA -0.041 55.285 55.300 0.045 0.000 1.026 243 M CB -0.952 31.679 32.600 0.051 0.000 1.597 243 M HN -0.032 nan 8.290 nan 0.000 0.495 244 N N 0.948 119.672 118.700 0.041 0.000 2.408 244 N HA 0.212 4.952 4.740 -0.000 0.000 0.280 244 N C -2.198 173.330 175.510 0.030 0.000 1.002 244 N CA -1.452 51.620 53.050 0.036 0.000 0.907 244 N CB 2.596 41.106 38.487 0.039 0.000 1.161 244 N HN -0.153 nan 8.380 nan 0.000 0.488 245 P HA -0.057 nan 4.420 nan 0.000 0.216 245 P C 1.108 178.420 177.300 0.020 0.000 1.150 245 P CA 1.124 64.237 63.100 0.021 0.000 0.837 245 P CB 0.343 32.054 31.700 0.019 0.000 0.786 246 L N -1.671 119.565 121.223 0.021 0.000 2.599 246 L HA 0.066 4.406 4.340 -0.000 0.000 0.230 246 L C 0.343 177.227 176.870 0.024 0.000 1.141 246 L CA 0.197 55.049 54.840 0.020 0.000 0.877 246 L CB -0.632 41.438 42.059 0.019 0.000 1.009 246 L HN -0.064 nan 8.230 nan 0.000 0.447 247 K N 1.455 121.871 120.400 0.027 0.000 3.035 247 K HA -0.193 4.127 4.320 -0.000 0.000 0.262 247 K C -0.049 176.573 176.600 0.038 0.000 1.024 247 K CA 0.859 57.164 56.287 0.031 0.000 0.748 247 K CB -1.508 31.007 32.500 0.025 0.000 1.247 247 K HN 0.720 nan 8.250 nan 0.000 0.482 248 R N -2.065 118.461 120.500 0.044 0.000 2.712 248 R HA 0.501 4.841 4.340 -0.000 0.000 0.272 248 R C -0.552 175.784 176.300 0.059 0.000 1.032 248 R CA -1.160 54.975 56.100 0.059 0.000 0.874 248 R CB 0.932 31.267 30.300 0.059 0.000 1.256 248 R HN -0.105 nan 8.270 nan 0.000 0.468 249 I N 1.217 121.827 120.570 0.067 0.000 2.713 249 I HA 0.310 4.480 4.170 -0.000 0.000 0.300 249 I C 1.037 177.150 176.117 -0.007 0.000 1.009 249 I CA 0.110 61.407 61.300 -0.004 0.000 1.305 249 I CB 1.381 39.326 38.000 -0.092 0.000 1.430 249 I HN 0.893 nan 8.210 nan 0.000 0.546 250 G N 3.842 112.580 108.800 -0.104 0.000 2.507 250 G HA2 0.367 4.327 3.960 -0.000 0.000 0.271 250 G HA3 0.367 4.327 3.960 -0.000 0.000 0.271 250 G C -1.364 173.403 174.900 -0.221 0.000 1.189 250 G CA -0.058 45.004 45.100 -0.065 0.000 0.859 250 G HN 0.436 nan 8.290 nan 0.000 0.542 251 Y N 0.416 120.642 120.300 -0.124 0.000 2.602 251 Y HA 0.383 4.933 4.550 -0.000 0.000 0.342 251 Y C -1.438 174.409 175.900 -0.089 0.000 1.029 251 Y CA -1.798 56.225 58.100 -0.128 0.000 1.080 251 Y CB 2.467 40.866 38.460 -0.102 0.000 1.284 251 Y HN 0.349 nan 8.280 nan 0.000 0.485 252 P HA -0.257 nan 4.420 nan 0.000 0.217 252 P C 0.976 178.299 177.300 0.039 0.000 1.151 252 P CA 2.740 65.859 63.100 0.030 0.000 0.849 252 P CB 0.136 31.856 31.700 0.033 0.000 0.787 253 A N -0.353 122.504 122.820 0.062 0.000 1.972 253 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 253 A C 2.009 179.605 177.584 0.021 0.000 1.169 253 A CA 1.868 53.923 52.037 0.029 0.000 0.635 253 A CB -1.233 17.775 19.000 0.013 0.000 0.810 253 A HN 0.129 nan 8.150 nan 0.000 0.446 254 D N 0.136 120.558 120.400 0.037 0.000 2.117 254 D HA -0.125 4.515 4.640 -0.000 0.000 0.197 254 D C 1.883 178.185 176.300 0.003 0.000 0.987 254 D CA 1.137 55.148 54.000 0.019 0.000 0.829 254 D CB -0.200 40.618 40.800 0.030 0.000 0.961 254 D HN 0.353 nan 8.370 nan 0.000 0.460 255 I N 1.137 121.707 120.570 0.000 0.000 2.252 255 I HA -0.105 4.065 4.170 -0.000 0.000 0.245 255 I C 2.663 178.772 176.117 -0.014 0.000 1.102 255 I CA 0.978 62.272 61.300 -0.010 0.000 1.385 255 I CB -1.661 36.331 38.000 -0.013 0.000 1.064 255 I HN -0.044 nan 8.210 nan 0.000 0.414 256 G N 0.821 109.617 108.800 -0.008 0.000 2.422 256 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.218 256 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.218 256 G C 1.934 176.820 174.900 -0.023 0.000 1.146 256 G CA 0.385 45.477 45.100 -0.013 0.000 0.769 256 G HN 0.309 nan 8.290 nan 0.000 0.547 257 R N 0.419 120.908 120.500 -0.017 0.000 2.073 257 R HA 0.055 4.395 4.340 -0.000 0.000 0.234 257 R C 3.052 179.333 176.300 -0.030 0.000 1.134 257 R CA 1.202 57.288 56.100 -0.022 0.000 0.952 257 R CB -0.367 29.924 30.300 -0.015 0.000 0.850 257 R HN 0.341 nan 8.270 nan 0.000 0.433 258 A N 0.572 123.376 122.820 -0.027 0.000 1.902 258 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 258 A C 2.340 179.894 177.584 -0.051 0.000 1.181 258 A CA 1.343 53.361 52.037 -0.033 0.000 0.623 258 A CB -0.556 18.429 19.000 -0.025 0.000 0.818 258 A HN 0.125 nan 8.150 nan 0.000 0.443 259 V N -0.135 119.745 119.914 -0.055 0.000 2.407 259 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 259 V C 2.799 178.820 176.094 -0.123 0.000 1.055 259 V CA 2.277 64.528 62.300 -0.081 0.000 1.049 259 V CB -0.754 31.029 31.823 -0.066 0.000 0.662 259 V HN 0.567 nan 8.190 nan 0.000 0.455 260 S N 0.096 115.736 115.700 -0.099 0.000 2.359 260 S HA -0.224 4.246 4.470 -0.000 0.000 0.224 260 S C 2.226 176.752 174.600 -0.123 0.000 1.035 260 S CA 1.565 59.696 58.200 -0.115 0.000 1.018 260 S CB -0.511 62.650 63.200 -0.064 0.000 0.876 260 S HN 0.674 nan 8.310 nan 0.000 0.448 261 A N 1.224 123.994 122.820 -0.084 0.000 1.902 261 A HA -0.012 4.308 4.320 -0.000 0.000 0.217 261 A C 2.078 179.610 177.584 -0.086 0.000 1.181 261 A CA 1.169 53.165 52.037 -0.067 0.000 0.623 261 A CB -0.702 18.273 19.000 -0.041 0.000 0.818 261 A HN 0.475 nan 8.150 nan 0.000 0.443 262 L N -1.006 120.155 121.223 -0.104 0.000 2.201 262 L HA -0.194 4.146 4.340 -0.000 0.000 0.212 262 L C 2.235 178.993 176.870 -0.187 0.000 1.105 262 L CA 0.738 55.512 54.840 -0.111 0.000 0.775 262 L CB -0.480 41.520 42.059 -0.098 0.000 0.913 262 L HN 0.466 nan 8.230 nan 0.000 0.440 263 C N -0.667 118.445 119.300 -0.315 0.000 2.539 263 C HA 0.006 4.466 4.460 -0.000 0.000 0.268 263 C C 1.504 176.254 174.990 -0.400 0.000 1.395 263 C CA -0.442 58.198 59.018 -0.630 0.000 1.757 263 C CB -0.904 26.161 27.740 -1.126 0.000 1.851 263 C HN 0.433 nan 8.230 nan 0.000 0.545 264 Q N 0.700 120.393 119.800 -0.179 0.000 2.417 264 Q HA 0.028 4.368 4.340 -0.000 0.000 0.241 264 Q C 0.894 176.896 176.000 0.003 0.000 1.008 264 Q CA 0.072 55.844 55.803 -0.052 0.000 0.901 264 Q CB 0.758 29.478 28.738 -0.030 0.000 1.259 264 Q HN 0.460 nan 8.270 nan 0.000 0.489 265 E N 1.054 121.284 120.200 0.049 0.000 2.118 265 E HA -0.242 4.108 4.350 -0.000 0.000 0.195 265 E C 1.288 177.921 176.600 0.054 0.000 0.992 265 E CA 1.184 57.623 56.400 0.066 0.000 0.804 265 E CB 0.201 29.940 29.700 0.064 0.000 0.741 265 E HN 0.486 nan 8.360 nan 0.000 0.458 266 E N -0.110 120.112 120.200 0.036 0.000 2.267 266 E HA -0.155 4.195 4.350 -0.000 0.000 0.197 266 E C 1.783 178.414 176.600 0.052 0.000 0.998 266 E CA 1.291 57.713 56.400 0.037 0.000 0.830 266 E CB -0.075 29.637 29.700 0.021 0.000 0.751 266 E HN 0.202 nan 8.360 nan 0.000 0.491 267 S N -0.341 115.384 115.700 0.042 0.000 2.631 267 S HA 0.029 4.499 4.470 -0.000 0.000 0.217 267 S C 1.641 176.291 174.600 0.084 0.000 0.958 267 S CA 0.280 58.508 58.200 0.047 0.000 0.920 267 S CB 0.178 63.377 63.200 -0.001 0.000 0.776 267 S HN 0.141 nan 8.310 nan 0.000 0.517 268 E N 1.551 121.823 120.200 0.120 0.000 2.130 268 E HA -0.185 4.165 4.350 -0.000 0.000 0.196 268 E C 1.395 178.137 176.600 0.237 0.000 0.998 268 E CA 1.583 58.082 56.400 0.166 0.000 0.806 268 E CB -0.461 29.353 29.700 0.191 0.000 0.738 268 E HN 0.817 nan 8.360 nan 0.000 0.459 269 W N 0.389 121.692 121.300 0.006 0.000 2.937 269 W HA 0.147 4.807 4.660 -0.000 0.000 0.245 269 W C -0.417 176.105 176.519 0.004 0.000 1.306 269 W CA -0.084 57.264 57.345 0.006 0.000 1.470 269 W CB 0.311 29.773 29.460 0.005 0.000 1.132 269 W HN -0.027 nan 8.180 nan 0.000 0.675 270 I N 2.935 123.522 120.570 0.029 0.000 2.291 270 I HA 0.082 4.252 4.170 -0.000 0.000 0.292 270 I C -0.317 175.746 176.117 -0.089 0.000 1.064 270 I CA 0.221 61.495 61.300 -0.043 0.000 1.269 270 I CB 0.236 38.235 38.000 -0.002 0.000 1.418 270 I HN -0.170 nan 8.210 nan 0.000 0.485 271 N N 4.142 122.751 118.700 -0.151 0.000 2.324 271 N HA 0.429 5.169 4.740 -0.000 0.000 0.285 271 N C 0.084 175.527 175.510 -0.113 0.000 1.076 271 N CA 0.289 53.260 53.050 -0.132 0.000 0.864 271 N CB 2.111 40.482 38.487 -0.194 0.000 1.632 271 N HN 0.687 nan 8.380 nan 0.000 0.478 272 G N 1.338 110.102 108.800 -0.060 0.000 2.176 272 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.252 272 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.252 272 G C -0.668 174.213 174.900 -0.033 0.000 1.024 272 G CA 0.061 45.139 45.100 -0.036 0.000 0.755 272 G HN 0.558 nan 8.290 nan 0.000 0.507 273 Q N -0.672 119.107 119.800 -0.035 0.000 2.306 273 Q HA 0.646 4.986 4.340 -0.000 0.000 0.265 273 Q C 0.003 175.990 176.000 -0.022 0.000 1.022 273 Q CA -0.829 54.956 55.803 -0.030 0.000 0.853 273 Q CB 2.386 31.103 28.738 -0.035 0.000 1.327 273 Q HN 0.256 nan 8.270 nan 0.000 0.449 274 V N 3.549 123.451 119.914 -0.021 0.000 2.350 274 V HA 0.394 4.514 4.120 -0.000 0.000 0.276 274 V C 0.043 176.126 176.094 -0.020 0.000 1.028 274 V CA -0.384 61.904 62.300 -0.022 0.000 0.860 274 V CB 0.596 32.404 31.823 -0.024 0.000 0.990 274 V HN 0.562 nan 8.190 nan 0.000 0.453 275 I N 5.314 125.872 120.570 -0.020 0.000 2.355 275 I HA 0.385 4.555 4.170 -0.000 0.000 0.288 275 I C 0.299 176.407 176.117 -0.015 0.000 0.999 275 I CA -0.561 60.729 61.300 -0.016 0.000 1.163 275 I CB 1.315 39.304 38.000 -0.018 0.000 1.316 275 I HN 0.454 nan 8.210 nan 0.000 0.454 276 K N 6.873 127.267 120.400 -0.010 0.000 2.322 276 K HA 0.420 4.740 4.320 -0.000 0.000 0.283 276 K C -0.774 175.822 176.600 -0.007 0.000 1.042 276 K CA -0.129 56.154 56.287 -0.007 0.000 0.958 276 K CB 0.827 33.327 32.500 -0.001 0.000 0.984 276 K HN 0.512 nan 8.250 nan 0.000 0.473 277 L N 4.050 125.268 121.223 -0.009 0.000 2.356 277 L HA 0.201 4.541 4.340 -0.000 0.000 0.264 277 L C 0.701 177.566 176.870 -0.007 0.000 1.029 277 L CA -0.276 54.559 54.840 -0.009 0.000 0.897 277 L CB 0.855 42.906 42.059 -0.014 0.000 1.256 277 L HN 0.845 nan 8.230 nan 0.000 0.444 278 T N -3.785 110.768 114.554 -0.001 0.000 3.087 278 T HA 0.159 4.509 4.350 -0.000 0.000 0.283 278 T C 1.301 176.006 174.700 0.008 0.000 0.956 278 T CA 0.444 62.545 62.100 0.003 0.000 0.894 278 T CB 0.883 69.756 68.868 0.009 0.000 1.160 278 T HN 0.606 nan 8.240 nan 0.000 0.532 279 G N 1.297 110.101 108.800 0.007 0.000 2.186 279 G HA2 0.066 4.026 3.960 -0.000 0.000 0.266 279 G HA3 0.066 4.026 3.960 -0.000 0.000 0.266 279 G C 1.268 176.176 174.900 0.014 0.000 0.982 279 G CA 0.747 45.854 45.100 0.011 0.000 0.670 279 G HN 1.896 nan 8.290 nan 0.000 0.533 280 G N -2.283 106.526 108.800 0.014 0.000 2.175 280 G HA2 0.193 4.153 3.960 -0.000 0.000 0.244 280 G HA3 0.193 4.153 3.960 -0.000 0.000 0.244 280 G C 1.401 176.314 174.900 0.022 0.000 0.982 280 G CA 0.982 46.093 45.100 0.017 0.000 0.641 280 G HN 2.009 nan 8.290 nan 0.000 0.527 281 G N -0.343 108.471 108.800 0.024 0.000 2.945 281 G HA2 0.861 4.821 3.960 -0.000 0.000 0.156 281 G HA3 0.861 4.821 3.960 -0.000 0.000 0.156 281 G C 0.394 175.315 174.900 0.034 0.000 1.375 281 G CA -0.240 44.879 45.100 0.032 0.000 1.039 281 G HN 1.274 nan 8.290 nan 0.000 0.586 282 I N 0.000 120.595 120.570 0.042 0.000 2.984 282 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 282 I CA 0.000 61.327 61.300 0.045 0.000 1.566 282 I CB 0.000 38.042 38.000 0.070 0.000 1.214 282 I HN 0.000 nan 8.210 nan 0.000 0.494