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 3dbe_1_A DATA FIRST_RESID 24 DATA SEQUENCE KEIPDVLVDP RTMKRYMRGR FLGKGGFAKC YEITDMDTKE VFAGKVVPKS DATA SEQUENCE MLLKPHQKEK MSTEIAIHKS LDNPHVVGFH GFFEDDDFVY VVLEICRRRS DATA SEQUENCE LLELHKRRKA VTEPEARYFM RQTIQGVQYL HNNRVIHRDL KLGNLFLNDD DATA SEQUENCE MDVKIGDFGL ATKIEFDGER KKDLXXXPNY IAPEVLCKKG HSFEVDIWSL DATA SEQUENCE GCILYTLLVG KPPFETSCLK ETYIRIKKNE YSVPRHINPV ASALIRRMLH DATA SEQUENCE ADPTLRPSVA ELLTDEFFTS GYAPMRLPTS CLTVPPR 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 K HA 0.000 nan 4.320 nan 0.000 0.191 24 K C 0.000 176.760 176.600 0.267 0.000 0.988 24 K CA 0.000 56.376 56.287 0.149 0.000 0.838 24 K CB 0.000 32.541 32.500 0.068 0.000 1.064 25 E N 3.070 123.381 120.200 0.185 0.000 2.465 25 E HA 0.059 4.410 4.350 0.001 0.000 0.260 25 E C -0.826 175.917 176.600 0.237 0.000 0.980 25 E CA 0.379 56.870 56.400 0.152 0.000 0.927 25 E CB 0.312 30.069 29.700 0.095 0.000 0.934 25 E HN 0.376 nan 8.360 nan 0.000 0.459 26 I N 7.281 127.858 120.570 0.012 0.000 2.365 26 I HA 0.258 4.429 4.170 0.001 0.000 0.291 26 I C -1.876 174.210 176.117 -0.051 0.000 1.004 26 I CA -2.262 58.924 61.300 -0.190 0.000 1.311 26 I CB 1.219 38.886 38.000 -0.556 0.000 1.401 26 I HN 0.513 nan 8.210 nan 0.000 0.491 27 P HA 0.085 nan 4.420 nan 0.000 0.268 27 P C -0.391 176.907 177.300 -0.004 0.000 1.205 27 P CA -0.096 63.039 63.100 0.058 0.000 0.771 27 P CB 0.626 32.394 31.700 0.114 0.000 0.858 28 D N 0.516 120.916 120.400 0.001 0.000 2.178 28 D HA -0.054 4.586 4.640 0.001 0.000 0.201 28 D C 0.310 176.617 176.300 0.011 0.000 0.980 28 D CA 1.344 55.342 54.000 -0.004 0.000 0.842 28 D CB -0.023 40.781 40.800 0.007 0.000 0.948 28 D HN 0.092 nan 8.370 nan 0.000 0.472 29 V N 1.162 121.086 119.914 0.017 0.000 2.540 29 V HA 0.333 4.454 4.120 0.001 0.000 0.302 29 V C -0.433 175.669 176.094 0.014 0.000 1.035 29 V CA -0.750 61.561 62.300 0.018 0.000 0.873 29 V CB 2.133 33.955 31.823 -0.001 0.000 0.992 29 V HN -0.019 nan 8.190 nan 0.000 0.428 30 L N 6.100 127.342 121.223 0.032 0.000 2.294 30 L HA 0.664 5.004 4.340 0.001 0.000 0.283 30 L C -0.417 176.411 176.870 -0.069 0.000 1.015 30 L CA -0.730 54.123 54.840 0.021 0.000 0.831 30 L CB 1.604 43.709 42.059 0.077 0.000 1.217 30 L HN 0.561 nan 8.230 nan 0.000 0.420 31 V N -0.931 118.897 119.914 -0.143 0.000 2.581 31 V HA 0.677 4.798 4.120 0.001 0.000 0.303 31 V C -0.570 175.240 176.094 -0.474 0.000 1.041 31 V CA -0.725 61.374 62.300 -0.336 0.000 0.907 31 V CB 1.886 33.581 31.823 -0.214 0.000 0.994 31 V HN 0.686 nan 8.190 nan 0.000 0.442 32 D N nan nan 120.400 -0.807 0.000 0.000 32 D HA nan nan 4.640 0.001 0.000 0.000 32 D C nan nan 176.300 -0.370 0.000 0.000 32 D CA nan nan 54.000 -0.761 0.000 0.000 32 D CB nan nan 40.800 -1.330 0.000 0.000 32 D HN nan nan 8.370 nan 0.000 0.000 33 P HA nan nan 4.420 nan 0.000 0.000 33 P C nan nan 177.300 -0.129 0.000 0.000 33 P CA nan nan 63.100 -0.110 0.000 0.000 33 P CB nan nan 31.700 -0.063 0.000 0.000 34 R N nan nan 120.500 -0.174 0.000 1.241 34 R HA nan nan 4.340 0.001 0.000 0.092 34 R C nan nan 176.300 -0.171 0.000 1.017 34 R CA nan nan 56.100 -0.154 0.000 1.983 34 R CB nan nan 30.300 -0.153 0.000 0.739 34 R HN nan nan 8.270 nan 0.000 0.695 35 T N -1.504 112.933 114.554 -0.195 0.000 2.918 35 T HA -0.147 4.204 4.350 0.001 0.000 0.271 35 T C 1.089 175.658 174.700 -0.218 0.000 1.104 35 T CA 1.716 63.710 62.100 -0.177 0.000 1.114 35 T CB -0.463 68.305 68.868 -0.167 0.000 0.855 35 T HN 0.582 nan 8.240 nan 0.000 0.518 36 M N -0.111 119.320 119.600 -0.281 0.000 2.612 36 M HA -0.162 4.319 4.480 0.001 0.000 0.194 36 M C -0.332 175.784 176.300 -0.307 0.000 0.530 36 M CA 0.929 56.065 55.300 -0.273 0.000 0.548 36 M CB -1.790 30.704 32.600 -0.178 0.000 2.013 36 M HN 0.549 nan 8.290 nan 0.000 0.711 37 K N 0.476 120.617 120.400 -0.431 0.000 2.098 37 K HA 0.654 4.974 4.320 0.001 0.000 0.261 37 K C 0.705 176.897 176.600 -0.680 0.000 0.987 37 K CA -0.166 55.823 56.287 -0.496 0.000 0.916 37 K CB 0.867 33.047 32.500 -0.534 0.000 1.039 37 K HN 0.379 nan 8.250 nan 0.000 0.455 38 R N 2.335 122.533 120.500 -0.504 0.000 2.312 38 R HA 0.331 4.672 4.340 0.001 0.000 0.311 38 R C -1.140 174.948 176.300 -0.354 0.000 1.004 38 R CA -0.342 55.520 56.100 -0.398 0.000 0.902 38 R CB -0.022 30.163 30.300 -0.192 0.000 1.073 38 R HN 0.690 nan 8.270 nan 0.000 0.457 39 Y N 1.878 122.148 120.300 -0.050 0.000 2.328 39 Y HA 0.367 4.917 4.550 0.001 0.000 0.333 39 Y C 0.633 176.538 175.900 0.008 0.000 0.958 39 Y CA -0.783 57.317 58.100 0.001 0.000 1.167 39 Y CB 2.291 40.770 38.460 0.031 0.000 1.151 39 Y HN 0.631 nan 8.280 nan 0.000 0.470 40 M N 5.496 125.207 119.600 0.185 0.000 2.143 40 M HA 0.226 4.706 4.480 0.001 0.000 0.348 40 M C 0.000 176.364 176.300 0.107 0.000 1.375 40 M CA -0.266 55.099 55.300 0.108 0.000 1.124 40 M CB 0.321 32.970 32.600 0.082 0.000 1.669 40 M HN 0.674 nan 8.290 nan 0.000 0.469 41 R N 3.971 124.512 120.500 0.069 0.000 2.404 41 R HA 0.271 4.611 4.340 0.001 0.000 0.315 41 R C 0.014 176.364 176.300 0.084 0.000 1.032 41 R CA 0.314 56.441 56.100 0.044 0.000 0.992 41 R CB 0.335 30.582 30.300 -0.088 0.000 0.959 41 R HN 0.955 nan 8.270 nan 0.000 0.428 42 G N 3.545 112.435 108.800 0.151 0.000 3.099 42 G HA2 0.192 4.152 3.960 0.001 0.000 0.151 42 G HA3 0.192 4.152 3.960 0.001 0.000 0.151 42 G C -0.846 174.211 174.900 0.261 0.000 1.265 42 G CA -0.852 44.345 45.100 0.161 0.000 0.981 42 G HN 0.719 nan 8.290 nan 0.000 0.601 43 R N -0.675 119.938 120.500 0.189 0.000 2.489 43 R HA 0.184 4.525 4.340 0.001 0.000 0.287 43 R C -0.659 175.742 176.300 0.168 0.000 1.053 43 R CA -0.488 55.721 56.100 0.183 0.000 1.036 43 R CB 0.342 30.699 30.300 0.096 0.000 0.966 43 R HN 0.254 nan 8.270 nan 0.000 0.432 44 F N 4.369 124.279 119.950 -0.066 0.000 2.571 44 F HA 0.015 4.543 4.527 0.001 0.000 0.384 44 F C 0.507 176.147 175.800 -0.268 0.000 1.058 44 F CA -0.099 57.611 58.000 -0.484 0.000 1.200 44 F CB 0.598 39.306 39.000 -0.487 0.000 1.077 44 F HN 0.544 nan 8.300 nan 0.000 0.558 45 L N 5.313 126.036 121.223 -0.833 0.000 2.253 45 L HA 0.431 4.772 4.340 0.001 0.000 0.205 45 L C 1.255 177.612 176.870 -0.856 0.000 1.078 45 L CA 0.562 55.041 54.840 -0.602 0.000 0.805 45 L CB -0.576 41.292 42.059 -0.318 0.000 0.963 45 L HN 0.875 nan 8.230 nan 0.000 0.459 46 G N 0.057 108.021 108.800 -1.393 0.000 2.343 46 G HA2 0.184 4.144 3.960 0.001 0.000 0.289 46 G HA3 0.184 4.144 3.960 0.001 0.000 0.289 46 G C -1.927 172.680 174.900 -0.489 0.000 1.295 46 G CA -0.654 43.830 45.100 -1.027 0.000 0.869 46 G HN 0.035 nan 8.290 nan 0.000 0.522 47 K N -1.281 119.063 120.400 -0.094 0.000 2.435 47 K HA 0.806 5.126 4.320 0.001 0.000 0.251 47 K C -0.463 176.162 176.600 0.041 0.000 0.954 47 K CA -0.717 55.608 56.287 0.064 0.000 0.820 47 K CB 2.671 35.289 32.500 0.195 0.000 1.292 47 K HN 1.603 nan 8.250 nan 0.000 0.436 48 G N 0.566 109.400 108.800 0.057 0.000 2.564 48 G HA2 0.519 4.480 3.960 0.001 0.000 0.282 48 G HA3 0.519 4.480 3.960 0.001 0.000 0.282 48 G C 0.269 175.202 174.900 0.054 0.000 1.469 48 G CA -0.028 45.103 45.100 0.051 0.000 1.185 48 G HN 1.041 nan 8.290 nan 0.000 0.585 49 G N 0.718 109.547 108.800 0.048 0.000 2.609 49 G HA2 0.113 4.073 3.960 0.001 0.000 0.288 49 G HA3 0.113 4.073 3.960 0.001 0.000 0.288 49 G C 1.397 176.327 174.900 0.050 0.000 1.211 49 G CA 1.343 46.470 45.100 0.045 0.000 0.963 49 G HN 1.807 nan 8.290 nan 0.000 0.541 50 F N 1.377 121.356 119.950 0.049 0.000 2.698 50 F HA 0.781 5.309 4.527 0.001 0.000 0.295 50 F C 2.012 177.850 175.800 0.065 0.000 1.124 50 F CA 1.363 59.395 58.000 0.053 0.000 1.426 50 F CB -0.614 nan 39.000 nan 0.000 1.120 50 F HN 1.694 nan 8.300 nan 0.000 0.583 51 A N 1.017 123.875 122.820 0.063 0.000 2.388 51 A HA 0.545 4.865 4.320 0.001 0.000 0.257 51 A C 0.103 177.747 177.584 0.101 0.000 1.095 51 A CA -0.323 51.755 52.037 0.069 0.000 0.791 51 A CB 0.025 19.061 19.000 0.059 0.000 1.029 51 A HN 0.534 nan 8.150 nan 0.000 0.489 52 K N 1.040 121.521 120.400 0.136 0.000 2.345 52 K HA 0.486 4.807 4.320 0.001 0.000 0.255 52 K C -1.551 175.169 176.600 0.200 0.000 0.934 52 K CA -0.452 55.974 56.287 0.230 0.000 0.801 52 K CB 1.867 34.590 32.500 0.372 0.000 1.137 52 K HN 0.713 nan 8.250 nan 0.000 0.424 53 C N 2.957 122.270 119.300 0.023 0.000 2.298 53 C HA 0.503 4.963 4.460 0.001 0.000 0.323 53 C C -0.688 174.208 174.990 -0.157 0.000 1.284 53 C CA -1.108 57.898 59.018 -0.020 0.000 1.577 53 C CB -1.009 26.687 27.740 -0.073 0.000 2.249 53 C HN 0.676 nan 8.230 nan 0.000 0.497 54 Y N 0.584 120.900 120.300 0.027 0.000 2.509 54 Y HA 0.430 4.981 4.550 0.001 0.000 0.341 54 Y C 0.432 176.343 175.900 0.018 0.000 1.038 54 Y CA -0.763 57.369 58.100 0.054 0.000 1.089 54 Y CB 0.922 39.449 38.460 0.111 0.000 1.241 54 Y HN 0.669 nan 8.280 nan 0.000 0.468 55 E N 4.403 124.699 120.200 0.160 0.000 2.257 55 E HA 0.320 4.670 4.350 0.001 0.000 0.278 55 E C -1.094 175.580 176.600 0.124 0.000 1.049 55 E CA -0.269 56.189 56.400 0.097 0.000 0.876 55 E CB 0.253 29.987 29.700 0.057 0.000 1.035 55 E HN 0.612 nan 8.360 nan 0.000 0.419 56 I N 1.582 122.205 120.570 0.089 0.000 2.474 56 I HA 0.474 4.645 4.170 0.001 0.000 0.294 56 I C -0.776 175.402 176.117 0.101 0.000 1.005 56 I CA -0.816 60.535 61.300 0.085 0.000 1.113 56 I CB 2.154 40.165 38.000 0.019 0.000 1.289 56 I HN 0.196 nan 8.210 nan 0.000 0.436 57 T N 3.501 118.139 114.554 0.140 0.000 2.797 57 T HA 0.206 4.556 4.350 0.001 0.000 0.279 57 T C -0.432 174.425 174.700 0.262 0.000 0.991 57 T CA -0.380 61.814 62.100 0.156 0.000 0.979 57 T CB 1.445 70.370 68.868 0.096 0.000 0.943 57 T HN 0.639 nan 8.240 nan 0.000 0.444 58 D N 2.954 123.546 120.400 0.320 0.000 2.401 58 D HA 0.052 4.693 4.640 0.001 0.000 0.254 58 D C 1.030 177.422 176.300 0.153 0.000 1.192 58 D CA -0.036 54.167 54.000 0.339 0.000 0.885 58 D CB 0.763 41.774 40.800 0.351 0.000 1.147 58 D HN 0.502 nan 8.370 nan 0.000 0.478 59 M N 2.598 122.248 119.600 0.083 0.000 2.374 59 M HA -0.125 4.356 4.480 0.001 0.000 0.264 59 M C 1.155 177.462 176.300 0.012 0.000 1.067 59 M CA 0.971 56.291 55.300 0.032 0.000 1.103 59 M CB -0.012 32.584 32.600 -0.006 0.000 1.402 59 M HN 0.341 nan 8.290 nan 0.000 0.444 60 D N -0.104 120.299 120.400 0.005 0.000 2.269 60 D HA -0.072 4.568 4.640 0.001 0.000 0.220 60 D C 1.966 178.279 176.300 0.022 0.000 0.962 60 D CA 1.661 55.662 54.000 0.001 0.000 0.884 60 D CB 0.208 40.995 40.800 -0.021 0.000 1.023 60 D HN 0.258 nan 8.370 nan 0.000 0.484 61 T N -2.671 111.911 114.554 0.047 0.000 3.065 61 T HA 0.155 4.505 4.350 0.001 0.000 0.252 61 T C 0.901 175.632 174.700 0.052 0.000 1.099 61 T CA 0.421 62.554 62.100 0.055 0.000 1.063 61 T CB 0.049 68.966 68.868 0.082 0.000 0.948 61 T HN 0.033 nan 8.240 nan 0.000 0.506 62 K N 0.482 120.919 120.400 0.062 0.000 3.472 62 K HA -0.154 4.166 4.320 0.001 0.000 0.315 62 K C -0.116 176.498 176.600 0.024 0.000 1.320 62 K CA 1.054 57.368 56.287 0.044 0.000 0.962 62 K CB -1.946 30.566 32.500 0.021 0.000 1.251 62 K HN 0.685 nan 8.250 nan 0.000 0.443 63 E N 0.448 120.675 120.200 0.044 0.000 2.373 63 E HA 0.239 4.590 4.350 0.001 0.000 0.267 63 E C -0.299 176.225 176.600 -0.128 0.000 1.032 63 E CA -0.244 56.116 56.400 -0.066 0.000 0.889 63 E CB 0.945 30.638 29.700 -0.012 0.000 0.984 63 E HN 0.014 nan 8.360 nan 0.000 0.425 64 V N 3.907 123.592 119.914 -0.382 0.000 2.459 64 V HA 0.478 4.599 4.120 0.001 0.000 0.295 64 V C -0.525 175.191 176.094 -0.631 0.000 1.029 64 V CA -0.658 61.460 62.300 -0.303 0.000 0.874 64 V CB 0.424 32.145 31.823 -0.170 0.000 0.985 64 V HN 0.490 nan 8.190 nan 0.000 0.438 65 F N 1.157 121.030 119.950 -0.128 0.000 2.640 65 F HA 0.814 5.341 4.527 0.001 0.000 0.324 65 F C 0.255 175.978 175.800 -0.129 0.000 1.077 65 F CA -0.945 56.956 58.000 -0.166 0.000 0.965 65 F CB 2.028 40.871 39.000 -0.261 0.000 1.351 65 F HN 0.538 nan 8.300 nan 0.000 0.487 66 A N 0.909 123.782 122.820 0.089 0.000 2.273 66 A HA 0.653 4.973 4.320 0.001 0.000 0.320 66 A C -0.129 177.455 177.584 0.001 0.000 1.358 66 A CA -0.444 51.607 52.037 0.022 0.000 0.910 66 A CB -0.233 18.757 19.000 -0.018 0.000 1.159 66 A HN 0.898 nan 8.150 nan 0.000 0.526 67 G N 2.317 111.129 108.800 0.020 0.000 2.329 67 G HA2 0.435 4.396 3.960 0.001 0.000 0.309 67 G HA3 0.435 4.396 3.960 0.001 0.000 0.309 67 G C -0.149 174.788 174.900 0.062 0.000 1.110 67 G CA -0.558 44.550 45.100 0.014 0.000 0.923 67 G HN 0.679 nan 8.290 nan 0.000 0.430 68 K N 1.443 121.857 120.400 0.024 0.000 2.412 68 K HA 0.235 4.556 4.320 0.001 0.000 0.281 68 K C -0.401 176.217 176.600 0.029 0.000 1.027 68 K CA -0.087 56.223 56.287 0.038 0.000 0.989 68 K CB 1.649 34.161 32.500 0.020 0.000 0.935 68 K HN 0.216 nan 8.250 nan 0.000 0.475 69 V N 4.135 124.066 119.914 0.028 0.000 2.378 69 V HA 0.244 4.365 4.120 0.001 0.000 0.288 69 V C -0.328 175.718 176.094 -0.081 0.000 1.016 69 V CA -0.923 61.308 62.300 -0.115 0.000 0.840 69 V CB 1.589 33.316 31.823 -0.159 0.000 0.994 69 V HN 0.417 nan 8.190 nan 0.000 0.431 70 V N 6.600 126.449 119.914 -0.108 0.000 2.448 70 V HA 0.496 4.616 4.120 0.001 0.000 0.295 70 V C -2.522 173.612 176.094 0.066 0.000 1.025 70 V CA -2.273 60.023 62.300 -0.006 0.000 0.859 70 V CB 2.026 33.849 31.823 -0.001 0.000 0.988 70 V HN 0.677 nan 8.190 nan 0.000 0.431 71 P HA 0.329 nan 4.420 nan 0.000 0.278 71 P C 0.493 177.806 177.300 0.021 0.000 1.238 71 P CA -0.523 62.690 63.100 0.188 0.000 0.794 71 P CB 0.987 32.806 31.700 0.198 0.000 0.955 72 K N 0.972 121.334 120.400 -0.063 0.000 2.209 72 K HA -0.106 4.214 4.320 0.001 0.000 0.204 72 K C 1.799 178.378 176.600 -0.035 0.000 1.048 72 K CA 1.846 58.103 56.287 -0.050 0.000 0.940 72 K CB -0.399 32.056 32.500 -0.076 0.000 0.729 72 K HN 0.557 nan 8.250 nan 0.000 0.451 73 S N 0.398 116.072 115.700 -0.043 0.000 2.419 73 S HA -0.197 4.273 4.470 0.001 0.000 0.233 73 S C 2.450 177.052 174.600 0.003 0.000 1.016 73 S CA 1.431 59.618 58.200 -0.021 0.000 0.974 73 S CB -0.591 62.596 63.200 -0.021 0.000 0.786 73 S HN 0.309 nan 8.310 nan 0.000 0.492 74 M N 0.823 120.431 119.600 0.013 0.000 2.236 74 M HA 0.451 4.931 4.480 0.001 0.000 0.266 74 M C 1.462 177.768 176.300 0.010 0.000 1.070 74 M CA 1.172 56.484 55.300 0.020 0.000 1.137 74 M CB -1.238 31.380 32.600 0.030 0.000 1.378 74 M HN 0.351 nan 8.290 nan 0.000 0.426 75 L N 1.197 122.421 121.223 0.003 0.000 3.036 75 L HA 0.343 4.684 4.340 0.001 0.000 0.237 75 L C 1.471 178.342 176.870 0.002 0.000 1.319 75 L CA -0.000 54.837 54.840 -0.004 0.000 1.112 75 L CB -1.231 40.822 42.059 -0.010 0.000 1.480 75 L HN 0.477 nan 8.230 nan 0.000 0.506 76 L N -0.336 120.891 121.223 0.007 0.000 2.201 76 L HA -0.099 4.242 4.340 0.001 0.000 0.212 76 L C 1.452 178.334 176.870 0.020 0.000 1.105 76 L CA 0.963 55.808 54.840 0.009 0.000 0.775 76 L CB -0.067 41.997 42.059 0.008 0.000 0.913 76 L HN 0.312 nan 8.230 nan 0.000 0.440 77 K N 0.226 120.645 120.400 0.032 0.000 2.298 77 K HA 0.094 4.414 4.320 0.001 0.000 0.280 77 K C -1.653 174.974 176.600 0.044 0.000 1.032 77 K CA -1.490 54.830 56.287 0.055 0.000 0.958 77 K CB 1.514 34.077 32.500 0.105 0.000 0.978 77 K HN -0.248 nan 8.250 nan 0.000 0.472 78 P HA -0.149 nan 4.420 nan 0.000 0.218 78 P C 0.583 177.916 177.300 0.054 0.000 1.149 78 P CA 1.173 64.299 63.100 0.045 0.000 0.817 78 P CB 0.060 31.789 31.700 0.048 0.000 0.785 79 H N 0.358 119.431 119.070 0.006 0.000 2.293 79 H HA -0.120 4.437 4.556 0.001 0.000 0.300 79 H C 1.863 177.194 175.328 0.006 0.000 1.082 79 H CA 1.947 57.997 56.048 0.004 0.000 1.308 79 H CB -0.764 29.000 29.762 0.003 0.000 1.375 79 H HN 0.073 nan 8.280 nan 0.000 0.495 80 Q N 0.077 119.584 119.800 -0.488 0.000 2.119 80 Q HA -0.081 4.259 4.340 0.001 0.000 0.201 80 Q C 2.667 178.542 176.000 -0.209 0.000 0.972 80 Q CA 1.820 57.361 55.803 -0.438 0.000 0.847 80 Q CB -0.103 28.524 28.738 -0.184 0.000 0.903 80 Q HN 0.694 nan 8.270 nan 0.000 0.433 81 K N 1.546 121.879 120.400 -0.112 0.000 2.211 81 K HA -0.217 4.103 4.320 0.001 0.000 0.204 81 K C 1.612 178.176 176.600 -0.060 0.000 1.047 81 K CA 1.645 57.898 56.287 -0.057 0.000 0.935 81 K CB -0.612 31.878 32.500 -0.017 0.000 0.728 81 K HN 0.414 nan 8.250 nan 0.000 0.452 82 E N 0.301 120.454 120.200 -0.079 0.000 2.028 82 E HA -0.182 4.168 4.350 0.001 0.000 0.190 82 E C 1.745 178.300 176.600 -0.076 0.000 0.984 82 E CA 0.857 57.221 56.400 -0.061 0.000 0.800 82 E CB 0.041 29.717 29.700 -0.039 0.000 0.758 82 E HN 0.372 nan 8.360 nan 0.000 0.448 83 K N 0.452 120.786 120.400 -0.111 0.000 2.173 83 K HA -0.199 4.122 4.320 0.001 0.000 0.207 83 K C 2.058 178.623 176.600 -0.058 0.000 1.046 83 K CA 1.325 57.561 56.287 -0.085 0.000 0.929 83 K CB -0.416 32.014 32.500 -0.115 0.000 0.720 83 K HN 0.346 nan 8.250 nan 0.000 0.453 84 M N 0.822 120.382 119.600 -0.066 0.000 2.236 84 M HA -0.111 4.370 4.480 0.001 0.000 0.266 84 M C 1.794 178.039 176.300 -0.092 0.000 1.070 84 M CA 1.509 56.776 55.300 -0.055 0.000 1.137 84 M CB 0.028 32.599 32.600 -0.048 0.000 1.378 84 M HN 0.115 nan 8.290 nan 0.000 0.426 85 S N -1.508 114.132 115.700 -0.101 0.000 2.562 85 S HA 0.004 4.475 4.470 0.001 0.000 0.221 85 S C 1.400 175.932 174.600 -0.113 0.000 0.975 85 S CA 0.833 58.951 58.200 -0.137 0.000 0.918 85 S CB -0.467 62.677 63.200 -0.093 0.000 0.772 85 S HN 0.409 nan 8.310 nan 0.000 0.531 86 T N 2.305 116.811 114.554 -0.080 0.000 2.809 86 T HA 0.013 4.363 4.350 0.001 0.000 0.260 86 T C 1.679 176.334 174.700 -0.075 0.000 1.039 86 T CA 1.254 63.314 62.100 -0.067 0.000 1.141 86 T CB -0.290 68.552 68.868 -0.042 0.000 0.869 86 T HN 0.609 nan 8.240 nan 0.000 0.437 87 E N 0.794 120.967 120.200 -0.046 0.000 2.051 87 E HA -0.116 4.234 4.350 0.001 0.000 0.192 87 E C 2.170 178.747 176.600 -0.039 0.000 0.991 87 E CA 1.060 57.463 56.400 0.005 0.000 0.799 87 E CB -0.228 29.514 29.700 0.070 0.000 0.748 87 E HN 0.448 nan 8.360 nan 0.000 0.449 88 I N 1.027 121.536 120.570 -0.102 0.000 2.226 88 I HA -0.283 3.887 4.170 0.001 0.000 0.245 88 I C 2.616 178.519 176.117 -0.356 0.000 1.100 88 I CA 0.974 62.148 61.300 -0.209 0.000 1.374 88 I CB -0.376 37.399 38.000 -0.375 0.000 1.057 88 I HN 0.205 nan 8.210 nan 0.000 0.413 89 A N 1.278 123.944 122.820 -0.256 0.000 1.873 89 A HA -0.231 4.090 4.320 0.001 0.000 0.218 89 A C 2.292 179.727 177.584 -0.248 0.000 1.193 89 A CA 1.876 53.781 52.037 -0.220 0.000 0.629 89 A CB -0.922 17.994 19.000 -0.140 0.000 0.826 89 A HN 0.395 nan 8.150 nan 0.000 0.447 90 I N -1.910 118.519 120.570 -0.234 0.000 2.163 90 I HA -0.258 3.912 4.170 0.001 0.000 0.240 90 I C 2.534 178.408 176.117 -0.405 0.000 1.081 90 I CA 1.908 63.040 61.300 -0.281 0.000 1.353 90 I CB -0.684 37.159 38.000 -0.261 0.000 1.054 90 I HN 0.550 nan 8.210 nan 0.000 0.407 91 H N 0.778 119.498 119.070 -0.584 0.000 2.352 91 H HA -0.217 4.339 4.556 0.001 0.000 0.299 91 H C 2.537 177.470 175.328 -0.658 0.000 1.097 91 H CA 2.016 57.692 56.048 -0.620 0.000 1.311 91 H CB 0.192 29.802 29.762 -0.253 0.000 1.377 91 H HN -0.041 nan 8.280 nan 0.000 0.504 92 K N 0.164 120.018 120.400 -0.910 0.000 2.113 92 K HA -0.155 4.166 4.320 0.001 0.000 0.208 92 K C 2.459 178.871 176.600 -0.314 0.000 1.047 92 K CA 1.434 57.143 56.287 -0.962 0.000 0.928 92 K CB -0.752 31.265 32.500 -0.804 0.000 0.716 92 K HN 0.628 nan 8.250 nan 0.000 0.446 93 S N -0.451 115.107 115.700 -0.237 0.000 2.481 93 S HA 0.047 4.517 4.470 0.001 0.000 0.231 93 S C 0.671 175.260 174.600 -0.019 0.000 0.996 93 S CA 0.127 58.262 58.200 -0.108 0.000 0.942 93 S CB -0.299 62.833 63.200 -0.114 0.000 0.768 93 S HN 0.217 nan 8.310 nan 0.000 0.520 94 L N 2.445 123.660 121.223 -0.013 0.000 2.375 94 L HA 0.623 4.964 4.340 0.001 0.000 0.271 94 L C -0.287 176.673 176.870 0.149 0.000 1.107 94 L CA 0.192 55.122 54.840 0.149 0.000 0.806 94 L CB 1.031 43.136 42.059 0.078 0.000 1.146 94 L HN 0.195 nan 8.230 nan 0.000 0.447 95 D N 2.806 123.292 120.400 0.143 0.000 2.318 95 D HA 0.245 4.885 4.640 0.001 0.000 0.233 95 D C -1.582 174.542 176.300 -0.294 0.000 1.348 95 D CA -0.236 53.755 54.000 -0.016 0.000 0.983 95 D CB 0.661 41.478 40.800 0.029 0.000 1.416 95 D HN 0.494 nan 8.370 nan 0.000 0.558 96 N N 3.623 122.125 118.700 -0.330 0.000 2.431 96 N HA 0.201 4.942 4.740 0.001 0.000 0.275 96 N C -2.363 172.999 175.510 -0.247 0.000 1.091 96 N CA -1.242 51.524 53.050 -0.473 0.000 0.922 96 N CB 2.820 40.732 38.487 -0.958 0.000 1.666 96 N HN -0.001 nan 8.380 nan 0.000 0.484 97 P HA -0.075 nan 4.420 nan 0.000 0.231 97 P C 0.056 177.030 177.300 -0.543 0.000 1.154 97 P CA 1.217 64.092 63.100 -0.375 0.000 0.762 97 P CB 0.054 31.473 31.700 -0.469 0.000 0.790 98 H N -2.341 116.708 119.070 -0.034 0.000 2.916 98 H HA 0.308 4.865 4.556 0.001 0.000 0.262 98 H C 0.173 175.539 175.328 0.064 0.000 1.178 98 H CA -0.160 55.896 56.048 0.013 0.000 1.090 98 H CB 1.101 30.860 29.762 -0.004 0.000 1.657 98 H HN -0.044 nan 8.280 nan 0.000 0.601 99 V N 1.559 121.552 119.914 0.132 0.000 2.769 99 V HA 0.183 4.304 4.120 0.001 0.000 0.312 99 V C 0.435 176.647 176.094 0.197 0.000 1.061 99 V CA -0.969 61.452 62.300 0.202 0.000 0.931 99 V CB 3.114 35.073 31.823 0.226 0.000 1.010 99 V HN -0.089 nan 8.190 nan 0.000 0.433 100 V N 3.379 123.454 119.914 0.268 0.000 2.458 100 V HA 0.150 4.270 4.120 0.001 0.000 0.287 100 V C 1.261 177.611 176.094 0.427 0.000 1.009 100 V CA 0.402 62.878 62.300 0.293 0.000 1.091 100 V CB 0.506 32.486 31.823 0.262 0.000 0.960 100 V HN 1.055 nan 8.190 nan 0.000 0.476 101 G N 4.806 113.783 108.800 0.295 0.000 2.254 101 G HA2 0.118 4.079 3.960 0.001 0.000 0.253 101 G HA3 0.118 4.079 3.960 0.001 0.000 0.253 101 G C -0.602 174.433 174.900 0.226 0.000 1.246 101 G CA -0.165 45.087 45.100 0.253 0.000 0.946 101 G HN 0.608 nan 8.290 nan 0.000 0.474 102 F N 2.666 122.602 119.950 -0.024 0.000 2.424 102 F HA 0.399 4.927 4.527 0.001 0.000 0.356 102 F C 0.602 176.217 175.800 -0.310 0.000 1.110 102 F CA -0.633 57.291 58.000 -0.127 0.000 1.161 102 F CB 1.074 40.057 39.000 -0.029 0.000 1.115 102 F HN 0.573 nan 8.300 nan 0.000 0.507 103 H N 4.184 123.053 119.070 -0.334 0.000 2.591 103 H HA 0.464 5.020 4.556 0.001 0.000 0.241 103 H C 0.285 175.453 175.328 -0.266 0.000 1.292 103 H CA 0.088 56.002 56.048 -0.224 0.000 1.022 103 H CB 0.299 29.846 29.762 -0.359 0.000 1.875 103 H HN 0.920 nan 8.280 nan 0.000 0.570 104 G N 0.628 109.390 108.800 -0.065 0.000 2.690 104 G HA2 -0.056 3.905 3.960 0.001 0.000 0.686 104 G HA3 -0.056 3.905 3.960 0.001 0.000 0.686 104 G C -0.827 174.174 174.900 0.168 0.000 1.277 104 G CA -0.494 44.709 45.100 0.172 0.000 0.799 104 G HN 0.445 nan 8.290 nan 0.000 0.613 105 F N 0.423 120.517 119.950 0.240 0.000 2.645 105 F HA 0.930 5.458 4.527 0.001 0.000 0.310 105 F C -0.530 175.519 175.800 0.415 0.000 1.102 105 F CA -0.963 57.181 58.000 0.241 0.000 0.952 105 F CB 1.608 40.748 39.000 0.234 0.000 1.326 105 F HN 1.486 nan 8.300 nan 0.000 0.456 106 F N -0.284 119.519 119.950 -0.244 0.000 3.169 106 F HA 0.776 5.304 4.527 0.001 0.000 0.325 106 F C -1.995 173.866 175.800 0.102 0.000 1.175 106 F CA -1.012 56.776 58.000 -0.353 0.000 0.887 106 F CB 1.281 40.160 39.000 -0.203 0.000 1.457 106 F HN 0.781 nan 8.300 nan 0.000 0.496 107 E N 0.083 120.431 120.200 0.245 0.000 2.363 107 E HA 0.453 4.803 4.350 0.001 0.000 0.281 107 E C -2.257 174.547 176.600 0.340 0.000 0.953 107 E CA -0.932 55.645 56.400 0.295 0.000 0.778 107 E CB 2.667 32.495 29.700 0.213 0.000 1.220 107 E HN 0.647 nan 8.360 nan 0.000 0.431 108 D N 1.134 121.781 120.400 0.412 0.000 2.564 108 D HA 0.166 4.807 4.640 0.001 0.000 0.273 108 D C 0.337 176.726 176.300 0.149 0.000 1.192 108 D CA -0.428 53.733 54.000 0.269 0.000 1.080 108 D CB 0.423 41.401 40.800 0.296 0.000 1.160 108 D HN 0.333 nan 8.370 nan 0.000 0.607 109 D N -0.905 119.539 120.400 0.073 0.000 2.117 109 D HA -0.131 4.510 4.640 0.001 0.000 0.197 109 D C 0.967 177.207 176.300 -0.099 0.000 0.987 109 D CA 1.196 55.193 54.000 -0.004 0.000 0.829 109 D CB 0.105 40.896 40.800 -0.015 0.000 0.961 109 D HN 0.401 nan 8.370 nan 0.000 0.460 110 D N -0.920 119.350 120.400 -0.218 0.000 2.201 110 D HA 0.020 4.660 4.640 0.001 0.000 0.209 110 D C 0.363 176.209 176.300 -0.757 0.000 0.961 110 D CA 0.521 54.161 54.000 -0.602 0.000 0.861 110 D CB 0.317 40.527 40.800 -0.983 0.000 0.997 110 D HN 0.148 nan 8.370 nan 0.000 0.486 111 F N 0.064 119.971 119.950 -0.073 0.000 2.561 111 F HA 0.433 4.960 4.527 0.001 0.000 0.321 111 F C -0.035 175.554 175.800 -0.352 0.000 1.065 111 F CA -1.245 56.563 58.000 -0.320 0.000 0.934 111 F CB 1.817 40.412 39.000 -0.675 0.000 1.215 111 F HN -0.444 nan 8.300 nan 0.000 0.471 112 V N 2.670 122.482 119.914 -0.169 0.000 2.357 112 V HA 0.380 4.500 4.120 0.001 0.000 0.284 112 V C -0.907 175.054 176.094 -0.221 0.000 1.018 112 V CA -1.016 61.239 62.300 -0.075 0.000 0.841 112 V CB 0.543 32.400 31.823 0.057 0.000 0.991 112 V HN 0.583 nan 8.190 nan 0.000 0.437 113 Y N 3.077 123.280 120.300 -0.163 0.000 2.419 113 Y HA 0.764 5.315 4.550 0.001 0.000 0.328 113 Y C 0.081 175.888 175.900 -0.155 0.000 1.162 113 Y CA -1.132 56.804 58.100 -0.273 0.000 1.174 113 Y CB 1.910 39.970 38.460 -0.666 0.000 1.228 113 Y HN 0.341 nan 8.280 nan 0.000 0.473 114 V N 2.639 122.571 119.914 0.030 0.000 2.623 114 V HA 0.353 4.474 4.120 0.001 0.000 0.304 114 V C -0.913 175.101 176.094 -0.134 0.000 1.054 114 V CA -0.974 61.313 62.300 -0.021 0.000 0.882 114 V CB 1.695 33.496 31.823 -0.037 0.000 1.002 114 V HN 0.528 nan 8.190 nan 0.000 0.424 115 V N 6.590 126.360 119.914 -0.240 0.000 2.350 115 V HA 0.572 4.693 4.120 0.001 0.000 0.276 115 V C -0.140 175.741 176.094 -0.355 0.000 1.028 115 V CA -0.187 61.934 62.300 -0.298 0.000 0.860 115 V CB 1.050 32.647 31.823 -0.376 0.000 0.990 115 V HN 0.664 nan 8.190 nan 0.000 0.453 116 L N 2.570 123.696 121.223 -0.163 0.000 2.257 116 L HA 0.589 4.930 4.340 0.001 0.000 0.257 116 L C 0.202 177.174 176.870 0.170 0.000 1.033 116 L CA -0.742 54.063 54.840 -0.058 0.000 0.835 116 L CB 1.887 43.863 42.059 -0.139 0.000 1.398 116 L HN 0.540 nan 8.230 nan 0.000 0.429 117 E N 1.204 121.514 120.200 0.183 0.000 2.290 117 E HA 0.156 4.507 4.350 0.001 0.000 0.277 117 E C -0.789 175.817 176.600 0.011 0.000 1.035 117 E CA -0.581 55.911 56.400 0.153 0.000 0.873 117 E CB 1.162 30.971 29.700 0.181 0.000 1.029 117 E HN 0.354 nan 8.360 nan 0.000 0.419 118 I N 4.718 125.260 120.570 -0.048 0.000 2.618 118 I HA -0.050 4.121 4.170 0.001 0.000 0.284 118 I C -0.879 175.226 176.117 -0.020 0.000 1.146 118 I CA 0.162 61.429 61.300 -0.056 0.000 1.425 118 I CB 0.266 38.203 38.000 -0.104 0.000 1.383 118 I HN 0.529 nan 8.210 nan 0.000 0.562 119 C N 8.219 127.532 119.300 0.023 0.000 2.409 119 C HA 0.371 4.831 4.460 0.001 0.000 0.297 119 C C 1.370 176.415 174.990 0.091 0.000 1.083 119 C CA -0.681 58.392 59.018 0.090 0.000 1.515 119 C CB -0.183 27.678 27.740 0.201 0.000 1.869 119 C HN 0.782 nan 8.230 nan 0.000 0.413 120 R N 1.091 121.622 120.500 0.052 0.000 2.339 120 R HA 0.035 4.376 4.340 0.001 0.000 0.199 120 R C 0.658 176.982 176.300 0.039 0.000 1.018 120 R CA 0.482 56.602 56.100 0.032 0.000 1.036 120 R CB 0.098 30.405 30.300 0.012 0.000 0.899 120 R HN 0.485 nan 8.270 nan 0.000 0.473 121 R N 1.145 121.681 120.500 0.061 0.000 2.865 121 R HA 0.242 4.582 4.340 0.001 0.000 0.370 121 R C 0.340 176.663 176.300 0.038 0.000 1.168 121 R CA -0.341 55.788 56.100 0.049 0.000 1.058 121 R CB -0.068 30.270 30.300 0.063 0.000 1.419 121 R HN 0.153 nan 8.270 nan 0.000 0.580 122 R N -0.052 120.472 120.500 0.039 0.000 3.701 122 R HA -0.243 4.097 4.340 0.001 0.000 0.524 122 R C 0.535 176.812 176.300 -0.039 0.000 0.241 122 R CA 1.946 58.050 56.100 0.007 0.000 1.632 122 R CB -1.487 28.792 30.300 -0.035 0.000 0.952 122 R HN 0.505 nan 8.270 nan 0.000 0.587 123 S N -1.176 114.433 115.700 -0.153 0.000 2.798 123 S HA 0.478 4.949 4.470 0.001 0.000 0.312 123 S C 0.695 175.178 174.600 -0.195 0.000 1.122 123 S CA -0.709 57.327 58.200 -0.273 0.000 0.949 123 S CB 1.539 64.449 63.200 -0.483 0.000 1.235 123 S HN 0.448 nan 8.310 nan 0.000 0.552 124 L N 0.479 121.565 121.223 -0.228 0.000 2.465 124 L HA 0.238 4.579 4.340 0.001 0.000 0.224 124 L C 1.865 178.644 176.870 -0.152 0.000 1.145 124 L CA 0.872 55.570 54.840 -0.237 0.000 0.834 124 L CB -0.978 40.912 42.059 -0.281 0.000 0.944 124 L HN 0.814 nan 8.230 nan 0.000 0.451 125 L N -0.582 120.563 121.223 -0.131 0.000 1.988 125 L HA -0.137 4.203 4.340 0.001 0.000 0.207 125 L C 2.262 179.128 176.870 -0.007 0.000 1.071 125 L CA 1.688 56.498 54.840 -0.049 0.000 0.744 125 L CB -0.749 41.264 42.059 -0.076 0.000 0.893 125 L HN 0.160 nan 8.230 nan 0.000 0.433 126 E N -0.048 120.119 120.200 -0.054 0.000 2.171 126 E HA -0.267 4.083 4.350 0.001 0.000 0.197 126 E C 2.159 178.735 176.600 -0.040 0.000 0.997 126 E CA 1.792 58.166 56.400 -0.043 0.000 0.810 126 E CB -0.570 29.097 29.700 -0.054 0.000 0.738 126 E HN 0.585 nan 8.360 nan 0.000 0.467 127 L N 0.228 121.419 121.223 -0.053 0.000 2.005 127 L HA -0.211 4.129 4.340 0.001 0.000 0.207 127 L C 2.616 179.465 176.870 -0.034 0.000 1.072 127 L CA 1.791 56.598 54.840 -0.056 0.000 0.744 127 L CB -0.306 41.685 42.059 -0.113 0.000 0.895 127 L HN 0.340 nan 8.230 nan 0.000 0.433 128 H N 0.399 119.409 119.070 -0.099 0.000 2.319 128 H HA -0.221 4.336 4.556 0.001 0.000 0.299 128 H C 2.025 177.325 175.328 -0.046 0.000 1.092 128 H CA 2.047 58.053 56.048 -0.071 0.000 1.302 128 H CB 0.088 29.808 29.762 -0.069 0.000 1.373 128 H HN 0.360 nan 8.280 nan 0.000 0.497 129 K N 0.022 120.310 120.400 -0.187 0.000 2.097 129 K HA -0.152 4.168 4.320 0.001 0.000 0.206 129 K C 2.493 178.979 176.600 -0.189 0.000 1.049 129 K CA 1.272 57.426 56.287 -0.223 0.000 0.933 129 K CB 0.011 32.481 32.500 -0.050 0.000 0.717 129 K HN 0.109 nan 8.250 nan 0.000 0.442 130 R N 0.646 121.071 120.500 -0.124 0.000 2.240 130 R HA 0.039 4.380 4.340 0.001 0.000 0.203 130 R C 1.652 177.897 176.300 -0.092 0.000 1.011 130 R CA 1.032 57.080 56.100 -0.087 0.000 1.007 130 R CB 0.231 30.499 30.300 -0.053 0.000 0.911 130 R HN -0.051 nan 8.270 nan 0.000 0.468 131 R N -0.153 120.275 120.500 -0.120 0.000 2.316 131 R HA 0.201 4.542 4.340 0.001 0.000 0.201 131 R C 0.280 176.510 176.300 -0.117 0.000 0.888 131 R CA -0.062 55.986 56.100 -0.088 0.000 1.041 131 R CB 0.224 30.498 30.300 -0.042 0.000 1.115 131 R HN 0.024 nan 8.270 nan 0.000 0.559 132 K N 0.100 120.363 120.400 -0.229 0.000 1.779 132 K HA -0.239 4.081 4.320 0.001 0.000 0.128 132 K C 0.248 176.793 176.600 -0.092 0.000 1.288 132 K CA 1.748 57.895 56.287 -0.234 0.000 0.398 132 K CB -1.743 30.675 32.500 -0.137 0.000 0.609 132 K HN 0.285 nan 8.250 nan 0.000 0.874 133 A N 2.152 124.948 122.820 -0.039 0.000 2.492 133 A HA 0.385 4.705 4.320 0.001 0.000 0.254 133 A C 0.737 178.327 177.584 0.009 0.000 1.091 133 A CA 0.235 52.270 52.037 -0.003 0.000 0.768 133 A CB -0.202 18.783 19.000 -0.025 0.000 1.028 133 A HN 0.567 nan 8.150 nan 0.000 0.498 134 V N 1.526 121.466 119.914 0.044 0.000 3.170 134 V HA 0.743 4.863 4.120 0.001 0.000 0.309 134 V C 0.682 176.813 176.094 0.061 0.000 1.071 134 V CA -0.166 62.177 62.300 0.071 0.000 1.063 134 V CB 0.791 32.698 31.823 0.140 0.000 1.123 134 V HN 1.105 nan 8.190 nan 0.000 0.464 135 T N -1.441 113.153 114.554 0.066 0.000 2.860 135 T HA 0.213 4.564 4.350 0.001 0.000 0.299 135 T C 0.894 175.636 174.700 0.070 0.000 1.045 135 T CA 0.654 62.785 62.100 0.052 0.000 1.071 135 T CB 0.959 69.851 68.868 0.041 0.000 0.985 135 T HN 0.970 nan 8.240 nan 0.000 0.537 136 E N 1.372 121.609 120.200 0.061 0.000 2.049 136 E HA -0.122 4.228 4.350 0.001 0.000 0.198 136 E C -0.769 175.851 176.600 0.034 0.000 1.007 136 E CA 1.357 57.805 56.400 0.080 0.000 0.809 136 E CB -1.028 28.714 29.700 0.069 0.000 0.749 136 E HN 0.597 nan 8.360 nan 0.000 0.450 137 P HA -0.116 nan 4.420 nan 0.000 0.222 137 P C 0.427 177.688 177.300 -0.065 0.000 1.147 137 P CA 1.217 64.290 63.100 -0.044 0.000 0.790 137 P CB 0.039 31.782 31.700 0.072 0.000 0.780 138 E N -0.202 119.993 120.200 -0.008 0.000 2.028 138 E HA -0.096 4.255 4.350 0.001 0.000 0.190 138 E C 2.184 178.842 176.600 0.098 0.000 0.984 138 E CA 1.092 57.475 56.400 -0.028 0.000 0.800 138 E CB -0.626 29.140 29.700 0.111 0.000 0.758 138 E HN 0.092 nan 8.360 nan 0.000 0.448 139 A N 1.547 124.499 122.820 0.220 0.000 1.940 139 A HA -0.239 4.082 4.320 0.001 0.000 0.219 139 A C 2.044 179.780 177.584 0.254 0.000 1.176 139 A CA 1.392 53.608 52.037 0.298 0.000 0.631 139 A CB -0.485 18.653 19.000 0.230 0.000 0.814 139 A HN 0.085 nan 8.150 nan 0.000 0.446 140 R N -2.134 118.434 120.500 0.114 0.000 2.096 140 R HA -0.210 4.131 4.340 0.001 0.000 0.240 140 R C 2.188 178.560 176.300 0.120 0.000 1.139 140 R CA 2.019 58.103 56.100 -0.027 0.000 0.952 140 R CB -0.581 29.539 30.300 -0.300 0.000 0.854 140 R HN 0.769 nan 8.270 nan 0.000 0.436 141 Y N 0.334 120.556 120.300 -0.130 0.000 2.200 141 Y HA -0.220 4.330 4.550 0.001 0.000 0.290 141 Y C 1.806 177.615 175.900 -0.152 0.000 1.137 141 Y CA 1.535 59.501 58.100 -0.223 0.000 1.163 141 Y CB -0.285 37.910 38.460 -0.442 0.000 0.988 141 Y HN -0.103 nan 8.280 nan 0.000 0.518 142 F N -0.629 119.399 119.950 0.129 0.000 2.163 142 F HA -0.206 4.321 4.527 0.001 0.000 0.297 142 F C 2.272 178.065 175.800 -0.011 0.000 1.094 142 F CA 1.004 59.014 58.000 0.017 0.000 1.290 142 F CB -0.782 38.289 39.000 0.119 0.000 1.017 142 F HN 0.107 nan 8.300 nan 0.000 0.483 143 M N -0.019 119.745 119.600 0.273 0.000 2.059 143 M HA -0.169 4.312 4.480 0.001 0.000 0.259 143 M C 2.334 178.750 176.300 0.193 0.000 1.072 143 M CA 1.397 56.857 55.300 0.266 0.000 1.117 143 M CB -1.364 31.483 32.600 0.412 0.000 1.320 143 M HN 0.089 nan 8.290 nan 0.000 0.408 144 R N 0.286 120.934 120.500 0.247 0.000 2.143 144 R HA -0.244 4.097 4.340 0.001 0.000 0.239 144 R C 2.186 178.346 176.300 -0.233 0.000 1.126 144 R CA 2.402 58.463 56.100 -0.066 0.000 0.927 144 R CB -0.373 29.885 30.300 -0.069 0.000 0.860 144 R HN 0.494 nan 8.270 nan 0.000 0.433 145 Q N -1.016 118.604 119.800 -0.299 0.000 2.096 145 Q HA -0.153 4.187 4.340 0.001 0.000 0.204 145 Q C 2.115 177.874 176.000 -0.403 0.000 0.982 145 Q CA 2.262 57.784 55.803 -0.469 0.000 0.850 145 Q CB -0.040 28.462 28.738 -0.394 0.000 0.901 145 Q HN 0.506 nan 8.270 nan 0.000 0.422 146 T N 1.130 115.582 114.554 -0.170 0.000 2.777 146 T HA -0.065 4.285 4.350 0.001 0.000 0.266 146 T C 1.883 176.512 174.700 -0.119 0.000 1.040 146 T CA 0.858 62.899 62.100 -0.097 0.000 1.141 146 T CB -0.127 68.724 68.868 -0.027 0.000 0.868 146 T HN 0.197 nan 8.240 nan 0.000 0.444 147 I N 1.105 121.599 120.570 -0.127 0.000 2.394 147 I HA -0.184 3.986 4.170 0.001 0.000 0.251 147 I C 2.758 178.769 176.117 -0.177 0.000 1.136 147 I CA 1.139 62.353 61.300 -0.143 0.000 1.425 147 I CB -0.427 37.484 38.000 -0.148 0.000 1.079 147 I HN 0.292 nan 8.210 nan 0.000 0.425 148 Q N 0.614 120.272 119.800 -0.236 0.000 2.020 148 Q HA -0.164 4.176 4.340 0.001 0.000 0.202 148 Q C 2.439 178.397 176.000 -0.070 0.000 0.982 148 Q CA 1.764 57.442 55.803 -0.208 0.000 0.838 148 Q CB -0.544 27.977 28.738 -0.362 0.000 0.899 148 Q HN 0.634 nan 8.270 nan 0.000 0.423 149 G N 0.101 108.860 108.800 -0.069 0.000 2.432 149 G HA2 -0.192 3.768 3.960 0.001 0.000 0.219 149 G HA3 -0.192 3.768 3.960 0.001 0.000 0.219 149 G C 1.466 176.452 174.900 0.143 0.000 1.135 149 G CA 0.680 45.858 45.100 0.131 0.000 0.767 149 G HN 0.199 nan 8.290 nan 0.000 0.550 150 V N 0.130 120.052 119.914 0.015 0.000 2.548 150 V HA -0.183 3.937 4.120 0.001 0.000 0.249 150 V C 2.694 178.710 176.094 -0.129 0.000 1.055 150 V CA 2.118 64.392 62.300 -0.042 0.000 1.065 150 V CB -0.123 31.611 31.823 -0.147 0.000 0.681 150 V HN 0.500 nan 8.190 nan 0.000 0.462 151 Q N -0.624 119.116 119.800 -0.100 0.000 1.993 151 Q HA -0.270 4.070 4.340 0.001 0.000 0.202 151 Q C 2.276 178.301 176.000 0.043 0.000 0.984 151 Q CA 2.365 58.117 55.803 -0.084 0.000 0.837 151 Q CB -0.400 28.299 28.738 -0.066 0.000 0.902 151 Q HN 0.704 nan 8.270 nan 0.000 0.423 152 Y N 1.078 121.381 120.300 0.004 0.000 2.096 152 Y HA -0.335 4.216 4.550 0.001 0.000 0.278 152 Y C 1.793 177.740 175.900 0.079 0.000 1.192 152 Y CA 2.109 60.235 58.100 0.043 0.000 1.143 152 Y CB -0.463 38.038 38.460 0.068 0.000 0.963 152 Y HN 0.167 nan 8.280 nan 0.000 0.505 153 L N -0.760 120.537 121.223 0.122 0.000 2.013 153 L HA -0.332 4.009 4.340 0.001 0.000 0.212 153 L C 2.566 179.519 176.870 0.138 0.000 1.073 153 L CA 2.015 56.933 54.840 0.131 0.000 0.753 153 L CB -0.814 41.462 42.059 0.361 0.000 0.890 153 L HN 0.443 nan 8.230 nan 0.000 0.432 154 H N -0.944 118.072 119.070 -0.091 0.000 2.395 154 H HA -0.066 4.490 4.556 0.001 0.000 0.299 154 H C 1.979 177.102 175.328 -0.342 0.000 1.070 154 H CA 0.810 56.676 56.048 -0.303 0.000 1.356 154 H CB 0.182 29.684 29.762 -0.433 0.000 1.401 154 H HN 0.383 nan 8.280 nan 0.000 0.524 155 N N 1.236 119.872 118.700 -0.107 0.000 2.166 155 N HA -0.119 4.621 4.740 0.001 0.000 0.186 155 N C 0.861 176.284 175.510 -0.145 0.000 1.019 155 N CA 0.974 53.948 53.050 -0.126 0.000 0.856 155 N CB -0.352 38.086 38.487 -0.082 0.000 0.993 155 N HN 0.322 nan 8.380 nan 0.000 0.426 156 N N 0.119 118.685 118.700 -0.225 0.000 2.362 156 N HA 0.064 4.805 4.740 0.001 0.000 0.211 156 N C -0.444 175.017 175.510 -0.082 0.000 1.170 156 N CA -0.032 52.894 53.050 -0.207 0.000 0.828 156 N CB 0.289 38.540 38.487 -0.394 0.000 1.034 156 N HN -0.108 nan 8.380 nan 0.000 0.475 157 R N -1.411 119.092 120.500 0.005 0.000 3.525 157 R HA -0.107 4.233 4.340 0.001 0.000 0.276 157 R C -0.447 175.976 176.300 0.206 0.000 1.116 157 R CA 0.596 56.819 56.100 0.205 0.000 0.745 157 R CB -3.058 27.316 30.300 0.123 0.000 1.185 157 R HN 0.108 nan 8.270 nan 0.000 0.454 158 V N 0.597 120.630 119.914 0.198 0.000 2.581 158 V HA 0.670 4.790 4.120 0.001 0.000 0.303 158 V C 0.718 176.968 176.094 0.259 0.000 1.041 158 V CA -0.860 61.533 62.300 0.156 0.000 0.907 158 V CB 2.220 34.097 31.823 0.090 0.000 0.994 158 V HN 0.387 nan 8.190 nan 0.000 0.442 159 I N 3.140 123.799 120.570 0.149 0.000 2.404 159 I HA 0.404 4.575 4.170 0.001 0.000 0.293 159 I C 1.109 177.372 176.117 0.243 0.000 0.992 159 I CA -0.646 60.763 61.300 0.181 0.000 1.149 159 I CB 1.564 39.581 38.000 0.028 0.000 1.315 159 I HN 0.712 nan 8.210 nan 0.000 0.446 160 H N 6.464 125.678 119.070 0.239 0.000 2.317 160 H HA 0.050 4.606 4.556 0.001 0.000 0.304 160 H C 1.090 176.496 175.328 0.130 0.000 1.067 160 H CA 1.834 58.005 56.048 0.205 0.000 1.352 160 H CB 0.486 30.342 29.762 0.156 0.000 1.398 160 H HN 0.660 nan 8.280 nan 0.000 0.510 161 R N -0.914 119.752 120.500 0.277 0.000 3.769 161 R HA -0.185 4.156 4.340 0.001 0.000 0.443 161 R C -0.338 176.054 176.300 0.153 0.000 0.647 161 R CA 1.472 57.656 56.100 0.140 0.000 1.563 161 R CB -1.458 28.862 30.300 0.033 0.000 2.174 161 R HN 0.324 nan 8.270 nan 0.000 0.403 162 D N 0.863 121.421 120.400 0.265 0.000 2.886 162 D HA 0.281 4.921 4.640 0.001 0.000 0.355 162 D C -0.755 175.755 176.300 0.349 0.000 1.274 162 D CA -0.172 53.966 54.000 0.230 0.000 0.836 162 D CB 0.248 41.109 40.800 0.102 0.000 1.109 162 D HN 0.110 nan 8.370 nan 0.000 0.488 163 L N 2.652 124.038 121.223 0.271 0.000 2.325 163 L HA 0.282 4.623 4.340 0.001 0.000 0.284 163 L C 0.708 177.657 176.870 0.131 0.000 1.089 163 L CA 0.063 54.922 54.840 0.031 0.000 0.836 163 L CB 0.229 42.266 42.059 -0.037 0.000 1.184 163 L HN 0.150 nan 8.230 nan 0.000 0.444 164 K N 2.426 122.864 120.400 0.063 0.000 2.409 164 K HA 0.475 4.796 4.320 0.001 0.000 0.252 164 K C 0.449 177.048 176.600 -0.000 0.000 1.036 164 K CA -0.986 55.366 56.287 0.108 0.000 0.871 164 K CB 1.442 33.931 32.500 -0.018 0.000 1.374 164 K HN 0.195 nan 8.250 nan 0.000 0.459 165 L N 0.680 121.903 121.223 -0.001 0.000 2.131 165 L HA -0.094 4.247 4.340 0.001 0.000 0.210 165 L C 2.220 178.980 176.870 -0.184 0.000 1.092 165 L CA 1.931 56.712 54.840 -0.098 0.000 0.759 165 L CB -0.567 41.431 42.059 -0.101 0.000 0.903 165 L HN 1.069 nan 8.230 nan 0.000 0.435 166 G N -0.812 107.880 108.800 -0.179 0.000 2.559 166 G HA2 -0.182 3.778 3.960 0.001 0.000 0.216 166 G HA3 -0.182 3.778 3.960 0.001 0.000 0.216 166 G C 1.247 175.886 174.900 -0.435 0.000 1.126 166 G CA 0.356 45.291 45.100 -0.276 0.000 0.778 166 G HN 0.341 nan 8.290 nan 0.000 0.543 167 N N -0.110 118.425 118.700 -0.275 0.000 2.282 167 N HA 0.119 4.859 4.740 0.001 0.000 0.185 167 N C 0.550 176.000 175.510 -0.100 0.000 1.099 167 N CA -0.001 52.966 53.050 -0.139 0.000 0.878 167 N CB 0.369 38.856 38.487 0.001 0.000 0.993 167 N HN 0.218 nan 8.380 nan 0.000 0.481 168 L N 1.682 122.784 121.223 -0.202 0.000 2.356 168 L HA 0.328 4.668 4.340 0.001 0.000 0.282 168 L C -0.446 176.356 176.870 -0.114 0.000 1.132 168 L CA -0.355 54.437 54.840 -0.080 0.000 0.923 168 L CB -0.622 41.380 42.059 -0.094 0.000 1.278 168 L HN -0.156 nan 8.230 nan 0.000 0.436 169 F N 2.900 122.858 119.950 0.014 0.000 2.389 169 F HA 0.397 4.925 4.527 0.001 0.000 0.337 169 F C 0.424 176.253 175.800 0.049 0.000 1.112 169 F CA -0.214 57.803 58.000 0.028 0.000 1.192 169 F CB 0.921 39.950 39.000 0.048 0.000 1.185 169 F HN 0.219 nan 8.300 nan 0.000 0.552 170 L N 3.222 124.566 121.223 0.202 0.000 2.365 170 L HA 0.437 4.777 4.340 0.001 0.000 0.273 170 L C -0.497 176.467 176.870 0.156 0.000 1.000 170 L CA -1.006 53.936 54.840 0.169 0.000 0.819 170 L CB 1.776 43.908 42.059 0.123 0.000 1.284 170 L HN 0.678 nan 8.230 nan 0.000 0.418 171 N N -0.486 118.299 118.700 0.142 0.000 2.741 171 N HA 0.206 4.946 4.740 0.001 0.000 0.310 171 N C 0.063 175.625 175.510 0.086 0.000 1.295 171 N CA -0.812 52.298 53.050 0.099 0.000 0.893 171 N CB 0.428 38.962 38.487 0.078 0.000 1.247 171 N HN 0.375 nan 8.380 nan 0.000 0.596 172 D N -0.952 119.482 120.400 0.056 0.000 2.384 172 D HA -0.077 4.563 4.640 0.001 0.000 0.222 172 D C -0.242 176.091 176.300 0.055 0.000 0.976 172 D CA 0.903 54.931 54.000 0.046 0.000 0.915 172 D CB -0.032 40.782 40.800 0.023 0.000 0.896 172 D HN 0.500 nan 8.370 nan 0.000 0.523 173 D N -0.168 120.276 120.400 0.074 0.000 2.369 173 D HA 0.029 4.669 4.640 0.001 0.000 0.211 173 D C 0.950 177.332 176.300 0.137 0.000 1.077 173 D CA -0.061 53.990 54.000 0.085 0.000 0.842 173 D CB 0.533 41.379 40.800 0.077 0.000 0.947 173 D HN -0.052 nan 8.370 nan 0.000 0.509 174 M N 0.950 120.650 119.600 0.167 0.000 2.818 174 M HA -0.160 4.321 4.480 0.001 0.000 0.204 174 M C -1.046 175.481 176.300 0.377 0.000 0.552 174 M CA 0.627 56.090 55.300 0.271 0.000 0.687 174 M CB -2.006 30.738 32.600 0.239 0.000 2.512 174 M HN -0.052 nan 8.290 nan 0.000 0.563 175 D N 0.863 121.420 120.400 0.262 0.000 2.277 175 D HA 0.433 5.073 4.640 0.001 0.000 0.249 175 D C 0.276 176.718 176.300 0.238 0.000 1.134 175 D CA -0.169 53.971 54.000 0.232 0.000 0.863 175 D CB 1.477 42.367 40.800 0.151 0.000 1.143 175 D HN 0.037 nan 8.370 nan 0.000 0.458 176 V N 3.885 123.944 119.914 0.240 0.000 2.572 176 V HA 0.064 4.184 4.120 0.001 0.000 0.291 176 V C 0.696 176.931 176.094 0.235 0.000 1.039 176 V CA 0.231 62.661 62.300 0.217 0.000 1.055 176 V CB 0.335 32.257 31.823 0.165 0.000 0.969 176 V HN 0.347 nan 8.190 nan 0.000 0.482 177 K N 5.626 126.164 120.400 0.230 0.000 2.723 177 K HA 0.448 4.768 4.320 0.001 0.000 0.229 177 K C -0.771 175.986 176.600 0.261 0.000 1.022 177 K CA -0.525 55.899 56.287 0.228 0.000 1.045 177 K CB 1.642 34.254 32.500 0.187 0.000 1.227 177 K HN 0.536 nan 8.250 nan 0.000 0.516 178 I N 1.936 122.630 120.570 0.207 0.000 2.906 178 I HA -0.078 4.093 4.170 0.001 0.000 0.301 178 I C 1.013 177.234 176.117 0.173 0.000 1.221 178 I CA 0.613 62.005 61.300 0.153 0.000 1.435 178 I CB 0.121 38.154 38.000 0.056 0.000 1.345 178 I HN 0.638 nan 8.210 nan 0.000 0.558 179 G N 3.340 112.276 108.800 0.226 0.000 3.105 179 G HA2 0.446 4.407 3.960 0.001 0.000 0.277 179 G HA3 0.446 4.407 3.960 0.001 0.000 0.277 179 G C -0.987 173.927 174.900 0.023 0.000 1.375 179 G CA -0.458 44.725 45.100 0.139 0.000 0.962 179 G HN 0.637 nan 8.290 nan 0.000 0.541 180 D N -1.832 118.626 120.400 0.096 0.000 4.543 180 D HA -0.172 4.469 4.640 0.001 0.000 0.236 180 D C -0.298 175.847 176.300 -0.258 0.000 1.047 180 D CA 0.491 54.538 54.000 0.080 0.000 1.254 180 D CB -0.793 40.117 40.800 0.184 0.000 0.762 180 D HN 0.270 nan 8.370 nan 0.000 0.381 181 F N 1.028 121.009 119.950 0.051 0.000 2.683 181 F HA 0.350 4.877 4.527 0.001 0.000 0.306 181 F C 2.277 178.018 175.800 -0.098 0.000 1.102 181 F CA -0.015 57.900 58.000 -0.142 0.000 1.244 181 F CB 0.677 39.643 39.000 -0.057 0.000 1.029 181 F HN 0.435 nan 8.300 nan 0.000 0.545 182 G N 0.463 109.310 108.800 0.078 0.000 2.549 182 G HA2 -0.194 3.766 3.960 0.001 0.000 0.222 182 G HA3 -0.194 3.766 3.960 0.001 0.000 0.222 182 G C 1.158 176.069 174.900 0.017 0.000 1.100 182 G CA 0.876 46.007 45.100 0.052 0.000 0.739 182 G HN 0.423 nan 8.290 nan 0.000 0.577 183 L N -0.080 121.133 121.223 -0.017 0.000 3.267 183 L HA 0.463 4.803 4.340 0.001 0.000 0.289 183 L C 0.820 177.678 176.870 -0.019 0.000 1.260 183 L CA -0.593 54.239 54.840 -0.013 0.000 1.034 183 L CB 0.640 42.693 42.059 -0.010 0.000 1.413 183 L HN 0.159 nan 8.230 nan 0.000 0.594 184 A N -0.089 122.726 122.820 -0.007 0.000 2.304 184 A HA 0.709 5.030 4.320 0.001 0.000 0.301 184 A C -0.096 177.507 177.584 0.031 0.000 1.132 184 A CA -0.018 52.039 52.037 0.033 0.000 0.819 184 A CB 1.238 20.330 19.000 0.153 0.000 1.094 184 A HN 0.062 nan 8.150 nan 0.000 0.492 185 T N 0.401 114.970 114.554 0.024 0.000 2.901 185 T HA 0.532 4.883 4.350 0.001 0.000 0.293 185 T C -0.928 173.750 174.700 -0.038 0.000 1.084 185 T CA -0.665 61.426 62.100 -0.016 0.000 1.008 185 T CB 1.102 69.953 68.868 -0.027 0.000 1.170 185 T HN 0.666 nan 8.240 nan 0.000 0.509 186 K N 3.430 123.792 120.400 -0.065 0.000 2.323 186 K HA 0.529 4.849 4.320 0.001 0.000 0.259 186 K C 0.120 176.650 176.600 -0.116 0.000 0.947 186 K CA -0.891 55.353 56.287 -0.072 0.000 0.819 186 K CB 0.672 33.134 32.500 -0.063 0.000 1.109 186 K HN 0.672 nan 8.250 nan 0.000 0.429 187 I N 1.361 121.833 120.570 -0.162 0.000 2.634 187 I HA 0.101 4.271 4.170 0.001 0.000 0.284 187 I C 0.537 176.566 176.117 -0.147 0.000 1.124 187 I CA 0.045 61.202 61.300 -0.239 0.000 1.417 187 I CB 0.936 38.711 38.000 -0.375 0.000 1.396 187 I HN 0.630 nan 8.210 nan 0.000 0.571 188 E N 4.953 125.052 120.200 -0.168 0.000 2.244 188 E HA 0.148 4.498 4.350 0.001 0.000 0.196 188 E C 0.090 176.728 176.600 0.063 0.000 0.939 188 E CA 0.642 57.023 56.400 -0.031 0.000 0.884 188 E CB 0.069 29.790 29.700 0.035 0.000 0.850 188 E HN 0.744 nan 8.360 nan 0.000 0.481 189 F N -0.415 119.512 119.950 -0.038 0.000 2.712 189 F HA 0.527 5.054 4.527 0.001 0.000 0.367 189 F C 1.185 176.975 175.800 -0.017 0.000 1.132 189 F CA -1.137 56.848 58.000 -0.025 0.000 1.066 189 F CB 0.295 39.279 39.000 -0.026 0.000 1.416 189 F HN -0.355 nan 8.300 nan 0.000 0.515 190 D N 0.473 121.063 120.400 0.317 0.000 2.182 190 D HA -0.042 4.599 4.640 0.001 0.000 0.193 190 D C 1.645 177.973 176.300 0.047 0.000 0.999 190 D CA 2.453 56.551 54.000 0.165 0.000 0.850 190 D CB -0.650 40.265 40.800 0.192 0.000 0.994 190 D HN 0.783 nan 8.370 nan 0.000 0.450 191 G N 0.007 108.862 108.800 0.090 0.000 4.098 191 G HA2 0.127 4.088 3.960 0.001 0.000 0.300 191 G HA3 0.127 4.088 3.960 0.001 0.000 0.300 191 G C -0.164 174.635 174.900 -0.168 0.000 1.187 191 G CA -0.375 44.720 45.100 -0.008 0.000 0.964 191 G HN 0.272 nan 8.290 nan 0.000 0.559 192 E N 1.137 120.952 120.200 -0.643 0.000 2.502 192 E HA 0.066 4.417 4.350 0.001 0.000 0.261 192 E C -0.163 176.175 176.600 -0.438 0.000 0.974 192 E CA 0.191 56.038 56.400 -0.922 0.000 0.936 192 E CB 0.479 29.361 29.700 -1.363 0.000 0.926 192 E HN 0.002 nan 8.360 nan 0.000 0.459 193 R N 3.957 124.289 120.500 -0.280 0.000 2.393 193 R HA 0.295 4.635 4.340 0.001 0.000 0.315 193 R C -0.775 175.360 176.300 -0.274 0.000 0.952 193 R CA -0.773 55.183 56.100 -0.240 0.000 0.842 193 R CB 1.558 31.780 30.300 -0.131 0.000 1.163 193 R HN 0.427 nan 8.270 nan 0.000 0.450 194 K N 1.363 121.509 120.400 -0.423 0.000 2.130 194 K HA 0.412 4.733 4.320 0.001 0.000 0.268 194 K C 0.823 177.108 176.600 -0.524 0.000 0.983 194 K CA 0.070 56.062 56.287 -0.491 0.000 0.893 194 K CB 1.375 33.512 32.500 -0.604 0.000 1.066 194 K HN 0.594 nan 8.250 nan 0.000 0.450 195 K N 1.596 121.838 120.400 -0.264 0.000 2.511 195 K HA 0.126 4.447 4.320 0.001 0.000 0.206 195 K C 0.117 176.713 176.600 -0.007 0.000 1.333 195 K CA 0.448 56.668 56.287 -0.111 0.000 0.957 195 K CB -0.054 32.404 32.500 -0.070 0.000 1.172 195 K HN 0.663 nan 8.250 nan 0.000 0.547 196 D N -0.692 119.705 120.400 -0.005 0.000 2.398 196 D HA 0.668 5.308 4.640 0.001 0.000 0.247 196 D C -0.096 176.268 176.300 0.106 0.000 1.227 196 D CA -0.092 53.932 54.000 0.039 0.000 0.980 196 D CB 1.251 42.062 40.800 0.019 0.000 1.106 196 D HN 0.229 nan 8.370 nan 0.000 0.493 202 N N -0.400 118.243 118.700 -0.095 0.000 2.255 202 N HA 0.009 4.749 4.740 0.001 0.000 0.192 202 N C -0.214 175.145 175.510 -0.253 0.000 1.049 202 N CA 0.782 53.666 53.050 -0.276 0.000 0.886 202 N CB 0.014 38.194 38.487 -0.511 0.000 1.064 202 N HN 0.465 nan 8.380 nan 0.000 0.457 203 Y N 2.607 122.950 120.300 0.071 0.000 2.767 203 Y HA 0.335 4.885 4.550 0.001 0.000 0.354 203 Y C 0.081 176.175 175.900 0.325 0.000 1.292 203 Y CA -0.587 57.621 58.100 0.179 0.000 1.749 203 Y CB -0.699 37.835 38.460 0.122 0.000 1.841 203 Y HN 0.117 nan 8.280 nan 0.000 0.454 204 I N -0.228 120.469 120.570 0.212 0.000 2.588 204 I HA 0.526 4.696 4.170 0.001 0.000 0.283 204 I C 0.694 176.662 176.117 -0.250 0.000 1.119 204 I CA -0.737 60.576 61.300 0.021 0.000 1.419 204 I CB 0.761 38.732 38.000 -0.049 0.000 1.394 204 I HN 0.351 nan 8.210 nan 0.000 0.562 205 A N 7.540 129.971 122.820 -0.648 0.000 2.425 205 A HA 0.371 4.692 4.320 0.001 0.000 0.242 205 A C -1.082 176.026 177.584 -0.792 0.000 1.077 205 A CA -1.173 50.060 52.037 -1.340 0.000 0.781 205 A CB -0.384 18.066 19.000 -0.916 0.000 1.020 205 A HN 0.770 nan 8.150 nan 0.000 0.494 206 P HA -0.255 nan 4.420 nan 0.000 0.216 206 P C 1.101 178.242 177.300 -0.265 0.000 1.154 206 P CA 1.870 64.709 63.100 -0.434 0.000 0.865 206 P CB -0.032 31.445 31.700 -0.371 0.000 0.789 207 E N 0.129 120.179 120.200 -0.250 0.000 2.338 207 E HA -0.066 4.285 4.350 0.001 0.000 0.197 207 E C 1.820 178.371 176.600 -0.082 0.000 1.007 207 E CA 0.825 57.148 56.400 -0.127 0.000 0.849 207 E CB -1.171 28.479 29.700 -0.083 0.000 0.774 207 E HN 0.111 nan 8.360 nan 0.000 0.506 208 V N 1.389 121.219 119.914 -0.142 0.000 2.488 208 V HA -0.157 3.964 4.120 0.001 0.000 0.246 208 V C 2.506 178.561 176.094 -0.066 0.000 1.046 208 V CA 1.013 63.250 62.300 -0.105 0.000 1.053 208 V CB -0.398 31.294 31.823 -0.219 0.000 0.679 208 V HN 0.194 nan 8.190 nan 0.000 0.458 209 L N -0.719 120.452 121.223 -0.087 0.000 2.023 209 L HA -0.142 4.198 4.340 0.001 0.000 0.205 209 L C 2.174 179.018 176.870 -0.042 0.000 1.073 209 L CA 1.318 56.132 54.840 -0.044 0.000 0.745 209 L CB -0.461 41.580 42.059 -0.030 0.000 0.900 209 L HN 0.338 nan 8.230 nan 0.000 0.435 210 C N 0.190 119.457 119.300 -0.054 0.000 2.526 210 C HA 0.012 4.472 4.460 0.001 0.000 0.286 210 C C 1.431 176.404 174.990 -0.029 0.000 1.416 210 C CA -0.420 58.573 59.018 -0.042 0.000 1.671 210 C CB -1.850 25.861 27.740 -0.047 0.000 1.650 210 C HN 0.442 nan 8.230 nan 0.000 0.590 211 K N 0.001 120.389 120.400 -0.020 0.000 2.905 211 K HA -0.269 4.051 4.320 0.001 0.000 0.256 211 K C 0.913 177.508 176.600 -0.008 0.000 1.008 211 K CA 0.742 57.026 56.287 -0.004 0.000 0.752 211 K CB -0.968 31.526 32.500 -0.010 0.000 1.216 211 K HN 0.608 nan 8.250 nan 0.000 0.479 212 K N -0.131 120.260 120.400 -0.014 0.000 2.439 212 K HA 0.053 4.374 4.320 0.001 0.000 0.197 212 K C 0.661 177.247 176.600 -0.024 0.000 1.041 212 K CA 0.629 56.905 56.287 -0.019 0.000 0.970 212 K CB 0.217 32.703 32.500 -0.023 0.000 0.773 212 K HN 0.479 nan 8.250 nan 0.000 0.479 213 G N 2.637 111.427 108.800 -0.018 0.000 3.355 213 G HA2 -0.140 3.820 3.960 0.001 0.000 0.686 213 G HA3 -0.140 3.820 3.960 0.001 0.000 0.686 213 G C -0.840 174.028 174.900 -0.054 0.000 1.097 213 G CA -0.721 44.337 45.100 -0.070 0.000 0.881 213 G HN 0.413 nan 8.290 nan 0.000 0.550 214 H N 0.034 119.052 119.070 -0.086 0.000 2.595 214 H HA 0.922 5.478 4.556 0.001 0.000 0.346 214 H C 0.118 175.367 175.328 -0.132 0.000 1.181 214 H CA -0.339 55.652 56.048 -0.095 0.000 1.242 214 H CB 2.133 31.842 29.762 -0.088 0.000 1.652 214 H HN 0.924 nan 8.280 nan 0.000 0.548 215 S N -0.643 115.057 115.700 -0.000 0.000 3.629 215 S HA 0.239 4.710 4.470 0.001 0.000 0.319 215 S C 0.417 174.967 174.600 -0.084 0.000 1.149 215 S CA -0.632 57.468 58.200 -0.165 0.000 1.099 215 S CB 0.084 63.170 63.200 -0.189 0.000 1.433 215 S HN 0.386 nan 8.310 nan 0.000 0.736 216 F N 2.803 122.723 119.950 -0.051 0.000 2.250 216 F HA 0.008 4.536 4.527 0.001 0.000 0.301 216 F C 2.396 178.254 175.800 0.096 0.000 1.077 216 F CA 1.530 59.466 58.000 -0.107 0.000 1.348 216 F CB -0.221 38.672 39.000 -0.178 0.000 1.040 216 F HN 0.605 nan 8.300 nan 0.000 0.509 217 E N 0.912 121.278 120.200 0.276 0.000 2.511 217 E HA -0.060 4.290 4.350 0.001 0.000 0.196 217 E C 1.929 178.667 176.600 0.230 0.000 1.066 217 E CA 1.114 57.665 56.400 0.252 0.000 0.871 217 E CB -1.225 28.588 29.700 0.188 0.000 0.863 217 E HN 0.392 nan 8.360 nan 0.000 0.520 218 V N -0.875 119.155 119.914 0.193 0.000 2.548 218 V HA -0.161 3.960 4.120 0.001 0.000 0.249 218 V C 1.574 177.826 176.094 0.263 0.000 1.055 218 V CA 1.771 64.165 62.300 0.157 0.000 1.065 218 V CB -0.442 31.404 31.823 0.038 0.000 0.681 218 V HN -0.110 nan 8.190 nan 0.000 0.462 219 D N 0.738 121.316 120.400 0.297 0.000 2.178 219 D HA -0.030 4.611 4.640 0.001 0.000 0.202 219 D C 2.128 178.566 176.300 0.230 0.000 0.974 219 D CA 1.227 55.408 54.000 0.302 0.000 0.841 219 D CB -0.096 40.969 40.800 0.442 0.000 0.953 219 D HN 0.424 nan 8.370 nan 0.000 0.478 220 I N 0.210 120.927 120.570 0.245 0.000 2.252 220 I HA -0.204 3.966 4.170 0.001 0.000 0.245 220 I C 2.394 178.610 176.117 0.165 0.000 1.102 220 I CA 0.693 62.093 61.300 0.166 0.000 1.385 220 I CB -1.266 36.838 38.000 0.173 0.000 1.064 220 I HN 0.295 nan 8.210 nan 0.000 0.414 221 W N 2.514 123.838 121.300 0.040 0.000 2.335 221 W HA -0.226 4.435 4.660 0.001 0.000 0.311 221 W C 2.483 178.980 176.519 -0.036 0.000 1.213 221 W CA 1.883 59.233 57.345 0.007 0.000 1.274 221 W CB -0.416 29.061 29.460 0.027 0.000 1.148 221 W HN 0.096 nan 8.180 nan 0.000 0.498 222 S N 1.615 117.434 115.700 0.199 0.000 2.359 222 S HA -0.225 4.245 4.470 0.001 0.000 0.224 222 S C 1.987 176.471 174.600 -0.195 0.000 1.035 222 S CA 1.885 60.106 58.200 0.036 0.000 1.018 222 S CB -0.799 62.517 63.200 0.193 0.000 0.876 222 S HN 0.281 nan 8.310 nan 0.000 0.448 223 L N 0.929 122.094 121.223 -0.098 0.000 2.017 223 L HA -0.082 4.259 4.340 0.001 0.000 0.208 223 L C 2.852 179.596 176.870 -0.211 0.000 1.073 223 L CA 1.266 56.031 54.840 -0.124 0.000 0.745 223 L CB -1.302 40.729 42.059 -0.046 0.000 0.894 223 L HN 0.434 nan 8.230 nan 0.000 0.432 224 G N -0.649 108.010 108.800 -0.234 0.000 2.469 224 G HA2 -0.295 3.666 3.960 0.001 0.000 0.219 224 G HA3 -0.295 3.666 3.960 0.001 0.000 0.219 224 G C 1.631 176.252 174.900 -0.466 0.000 1.150 224 G CA 1.149 46.055 45.100 -0.323 0.000 0.763 224 G HN 0.408 nan 8.290 nan 0.000 0.561 225 C N 0.270 119.172 119.300 -0.662 0.000 2.436 225 C HA 0.025 4.485 4.460 0.001 0.000 0.277 225 C C 2.874 177.463 174.990 -0.669 0.000 1.241 225 C CA 0.688 59.206 59.018 -0.834 0.000 1.721 225 C CB -1.066 25.900 27.740 -1.290 0.000 2.043 225 C HN 0.500 nan 8.230 nan 0.000 0.472 226 I N 0.608 120.802 120.570 -0.626 0.000 2.151 226 I HA -0.250 3.921 4.170 0.001 0.000 0.243 226 I C 2.484 178.461 176.117 -0.233 0.000 1.080 226 I CA 1.402 62.472 61.300 -0.383 0.000 1.339 226 I CB -0.638 37.220 38.000 -0.236 0.000 1.039 226 I HN 0.310 nan 8.210 nan 0.000 0.409 227 L N 0.300 121.396 121.223 -0.211 0.000 1.989 227 L HA -0.290 4.050 4.340 0.001 0.000 0.211 227 L C 2.474 179.240 176.870 -0.175 0.000 1.071 227 L CA 1.947 56.681 54.840 -0.177 0.000 0.749 227 L CB -1.009 40.910 42.059 -0.234 0.000 0.890 227 L HN 0.226 nan 8.230 nan 0.000 0.431 228 Y N 0.424 120.526 120.300 -0.330 0.000 2.014 228 Y HA -0.372 4.178 4.550 0.001 0.000 0.270 228 Y C 2.560 178.322 175.900 -0.230 0.000 1.145 228 Y CA 2.966 60.883 58.100 -0.305 0.000 1.106 228 Y CB -0.864 37.353 38.460 -0.405 0.000 0.968 228 Y HN 0.280 nan 8.280 nan 0.000 0.484 229 T N 1.485 116.047 114.554 0.013 0.000 2.685 229 T HA -0.283 4.068 4.350 0.001 0.000 0.268 229 T C 1.942 176.595 174.700 -0.078 0.000 1.034 229 T CA 1.944 64.009 62.100 -0.059 0.000 1.149 229 T CB -0.660 68.090 68.868 -0.198 0.000 0.860 229 T HN 0.324 nan 8.240 nan 0.000 0.449 230 L N -0.085 121.088 121.223 -0.084 0.000 1.988 230 L HA 0.008 4.349 4.340 0.001 0.000 0.207 230 L C 2.576 179.440 176.870 -0.011 0.000 1.071 230 L CA 1.210 56.047 54.840 -0.005 0.000 0.744 230 L CB -0.500 41.564 42.059 0.009 0.000 0.893 230 L HN 0.216 nan 8.230 nan 0.000 0.433 231 L N -0.957 120.213 121.223 -0.089 0.000 2.131 231 L HA -0.171 4.170 4.340 0.001 0.000 0.210 231 L C 2.119 178.899 176.870 -0.151 0.000 1.092 231 L CA 0.739 55.513 54.840 -0.110 0.000 0.759 231 L CB -0.157 41.799 42.059 -0.172 0.000 0.903 231 L HN 0.130 nan 8.230 nan 0.000 0.435 232 V N -1.766 118.006 119.914 -0.237 0.000 3.085 232 V HA 0.278 4.399 4.120 0.001 0.000 0.245 232 V C 1.585 177.619 176.094 -0.100 0.000 1.114 232 V CA 0.951 63.090 62.300 -0.268 0.000 1.108 232 V CB 0.411 31.850 31.823 -0.640 0.000 0.798 232 V HN 0.554 nan 8.190 nan 0.000 0.471 233 G N 1.351 110.151 108.800 0.001 0.000 2.179 233 G HA2 -0.188 3.772 3.960 0.001 0.000 0.220 233 G HA3 -0.188 3.772 3.960 0.001 0.000 0.220 233 G C 0.185 175.220 174.900 0.225 0.000 0.990 233 G CA 0.368 45.535 45.100 0.112 0.000 0.646 233 G HN 0.882 nan 8.290 nan 0.000 0.517 234 K N -1.214 119.290 120.400 0.172 0.000 2.527 234 K HA 0.774 5.095 4.320 0.001 0.000 0.260 234 K C -3.351 173.356 176.600 0.177 0.000 0.937 234 K CA -1.624 54.775 56.287 0.187 0.000 0.826 234 K CB 1.504 34.080 32.500 0.127 0.000 1.359 234 K HN 0.092 nan 8.250 nan 0.000 0.434 235 P HA 0.106 nan 4.420 nan 0.000 0.266 235 P C -1.781 175.508 177.300 -0.018 0.000 1.193 235 P CA -1.133 62.023 63.100 0.094 0.000 0.770 235 P CB 0.183 31.956 31.700 0.122 0.000 0.836 236 P HA -0.030 nan 4.420 nan 0.000 0.222 236 P C 0.073 176.831 177.300 -0.904 0.000 1.153 236 P CA 1.431 63.885 63.100 -1.076 0.000 0.798 236 P CB 0.096 30.613 31.700 -1.972 0.000 0.796 237 F N -0.301 119.579 119.950 -0.118 0.000 2.881 237 F HA 0.331 4.858 4.527 0.001 0.000 0.343 237 F C 0.601 176.393 175.800 -0.013 0.000 1.233 237 F CA -0.988 56.991 58.000 -0.035 0.000 1.262 237 F CB -0.164 38.832 39.000 -0.007 0.000 0.980 237 F HN -0.212 nan 8.300 nan 0.000 0.506 238 E N 1.832 122.083 120.200 0.085 0.000 2.070 238 E HA 0.335 4.686 4.350 0.001 0.000 0.282 238 E C -0.327 176.311 176.600 0.064 0.000 1.104 238 E CA 0.246 56.688 56.400 0.070 0.000 0.876 238 E CB 0.339 30.077 29.700 0.062 0.000 1.055 238 E HN 0.217 nan 8.360 nan 0.000 0.401 239 T N 1.923 116.512 114.554 0.058 0.000 2.907 239 T HA 0.268 4.618 4.350 0.001 0.000 0.290 239 T C 0.926 175.650 174.700 0.040 0.000 1.066 239 T CA -0.734 61.397 62.100 0.052 0.000 1.012 239 T CB 1.601 70.505 68.868 0.060 0.000 1.184 239 T HN 0.233 nan 8.240 nan 0.000 0.522 240 S N -0.112 115.611 115.700 0.038 0.000 2.371 240 S HA -0.011 4.459 4.470 0.001 0.000 0.224 240 S C 1.175 175.797 174.600 0.035 0.000 1.029 240 S CA 0.240 58.459 58.200 0.033 0.000 0.978 240 S CB -0.074 63.144 63.200 0.030 0.000 0.833 240 S HN 0.816 nan 8.310 nan 0.000 0.466 241 C N 2.540 121.866 119.300 0.043 0.000 2.435 241 C HA 0.426 4.886 4.460 0.001 0.000 0.375 241 C C 1.810 176.841 174.990 0.068 0.000 1.281 241 C CA -0.960 58.089 59.018 0.052 0.000 1.963 241 C CB -0.289 27.483 27.740 0.053 0.000 2.490 241 C HN 0.530 nan 8.230 nan 0.000 0.557 242 L N 5.140 126.415 121.223 0.087 0.000 1.994 242 L HA -0.064 4.276 4.340 0.001 0.000 0.208 242 L C 2.571 179.600 176.870 0.265 0.000 1.071 242 L CA 1.975 56.900 54.840 0.142 0.000 0.745 242 L CB -0.692 41.469 42.059 0.170 0.000 0.892 242 L HN 0.853 nan 8.230 nan 0.000 0.431 243 K N -0.691 119.845 120.400 0.227 0.000 2.097 243 K HA -0.264 4.056 4.320 0.001 0.000 0.206 243 K C 2.090 178.822 176.600 0.220 0.000 1.049 243 K CA 1.571 58.003 56.287 0.243 0.000 0.933 243 K CB -0.057 32.498 32.500 0.091 0.000 0.717 243 K HN 0.384 nan 8.250 nan 0.000 0.442 244 E N 0.352 120.634 120.200 0.136 0.000 2.118 244 E HA -0.147 4.203 4.350 0.001 0.000 0.195 244 E C 1.529 178.185 176.600 0.093 0.000 0.992 244 E CA 2.182 58.642 56.400 0.099 0.000 0.804 244 E CB -0.376 29.369 29.700 0.074 0.000 0.741 244 E HN 0.245 nan 8.360 nan 0.000 0.458 245 T N -0.194 114.396 114.554 0.059 0.000 2.684 245 T HA -0.198 4.153 4.350 0.001 0.000 0.267 245 T C 1.467 176.109 174.700 -0.098 0.000 1.036 245 T CA 1.818 63.894 62.100 -0.040 0.000 1.148 245 T CB -0.680 68.081 68.868 -0.179 0.000 0.863 245 T HN 0.298 nan 8.240 nan 0.000 0.436 246 Y N 0.984 121.278 120.300 -0.009 0.000 2.333 246 Y HA 0.015 4.566 4.550 0.001 0.000 0.290 246 Y C 2.177 178.048 175.900 -0.047 0.000 1.144 246 Y CA 0.429 58.503 58.100 -0.043 0.000 1.228 246 Y CB -0.767 37.671 38.460 -0.037 0.000 0.985 246 Y HN 0.238 nan 8.280 nan 0.000 0.542 247 I N -0.605 120.042 120.570 0.129 0.000 2.233 247 I HA -0.245 3.925 4.170 0.001 0.000 0.243 247 I C 2.406 178.548 176.117 0.042 0.000 1.093 247 I CA 0.974 62.317 61.300 0.071 0.000 1.380 247 I CB -0.418 37.624 38.000 0.070 0.000 1.067 247 I HN 0.058 nan 8.210 nan 0.000 0.413 248 R N 0.968 121.502 120.500 0.055 0.000 2.113 248 R HA -0.186 4.155 4.340 0.001 0.000 0.244 248 R C 2.282 178.575 176.300 -0.012 0.000 1.142 248 R CA 1.769 57.930 56.100 0.102 0.000 0.953 248 R CB -0.847 29.588 30.300 0.224 0.000 0.860 248 R HN 0.412 nan 8.270 nan 0.000 0.438 249 I N 0.926 121.350 120.570 -0.244 0.000 2.133 249 I HA -0.264 3.906 4.170 0.001 0.000 0.238 249 I C 2.529 178.531 176.117 -0.191 0.000 1.074 249 I CA 1.327 62.355 61.300 -0.453 0.000 1.342 249 I CB -0.342 37.389 38.000 -0.448 0.000 1.053 249 I HN 0.082 nan 8.210 nan 0.000 0.404 250 K N 0.869 121.198 120.400 -0.118 0.000 2.059 250 K HA -0.216 4.104 4.320 0.001 0.000 0.212 250 K C 2.073 178.652 176.600 -0.035 0.000 1.050 250 K CA 1.372 57.614 56.287 -0.075 0.000 0.927 250 K CB -0.203 32.276 32.500 -0.036 0.000 0.714 250 K HN 0.231 nan 8.250 nan 0.000 0.447 251 K N 0.195 120.594 120.400 -0.002 0.000 2.211 251 K HA -0.080 4.241 4.320 0.001 0.000 0.203 251 K C 0.635 177.266 176.600 0.052 0.000 1.050 251 K CA 0.288 56.590 56.287 0.024 0.000 0.945 251 K CB -0.441 32.082 32.500 0.038 0.000 0.732 251 K HN 0.309 nan 8.250 nan 0.000 0.451 252 N N 1.446 120.206 118.700 0.101 0.000 2.862 252 N HA -0.135 4.605 4.740 0.001 0.000 0.246 252 N C -1.314 174.359 175.510 0.273 0.000 1.101 252 N CA 0.180 53.372 53.050 0.236 0.000 0.679 252 N CB -0.630 37.955 38.487 0.162 0.000 0.986 252 N HN 0.314 nan 8.380 nan 0.000 0.557 253 E N 1.414 121.827 120.200 0.355 0.000 1.986 253 E HA 0.184 4.534 4.350 0.001 0.000 0.264 253 E C -0.688 176.154 176.600 0.403 0.000 1.023 253 E CA -0.203 56.360 56.400 0.272 0.000 0.834 253 E CB 0.245 30.064 29.700 0.197 0.000 1.111 253 E HN 0.421 nan 8.360 nan 0.000 0.417 254 Y N -0.927 119.428 120.300 0.091 0.000 2.638 254 Y HA 0.614 5.164 4.550 0.001 0.000 0.335 254 Y C -1.019 174.823 175.900 -0.098 0.000 1.155 254 Y CA -1.208 56.781 58.100 -0.184 0.000 1.046 254 Y CB 1.173 39.264 38.460 -0.616 0.000 1.303 254 Y HN 0.116 nan 8.280 nan 0.000 0.460 255 S N 0.507 116.231 115.700 0.039 0.000 2.546 255 S HA 0.670 5.141 4.470 0.001 0.000 0.272 255 S C -1.804 172.950 174.600 0.257 0.000 1.140 255 S CA -0.866 57.358 58.200 0.041 0.000 0.920 255 S CB 1.316 64.497 63.200 -0.032 0.000 1.083 255 S HN 0.836 nan 8.310 nan 0.000 0.476 256 V N 3.100 123.162 119.914 0.247 0.000 2.385 256 V HA 0.383 4.503 4.120 0.001 0.000 0.269 256 V C -2.148 173.962 176.094 0.026 0.000 1.043 256 V CA -1.436 60.976 62.300 0.186 0.000 0.906 256 V CB 0.260 32.172 31.823 0.148 0.000 0.995 256 V HN 0.791 nan 8.190 nan 0.000 0.467 257 P HA 0.097 nan 4.420 nan 0.000 0.265 257 P C 1.046 178.265 177.300 -0.135 0.000 1.193 257 P CA -0.301 62.748 63.100 -0.086 0.000 0.765 257 P CB 0.398 32.064 31.700 -0.057 0.000 0.823 258 R N 2.472 122.839 120.500 -0.222 0.000 2.226 258 R HA -0.234 4.106 4.340 0.001 0.000 0.246 258 R C 0.790 176.999 176.300 -0.153 0.000 1.161 258 R CA 1.710 57.690 56.100 -0.201 0.000 0.997 258 R CB -1.131 29.027 30.300 -0.237 0.000 0.870 258 R HN 0.633 nan 8.270 nan 0.000 0.465 259 H N 0.080 119.130 119.070 -0.033 0.000 2.559 259 H HA 0.150 4.707 4.556 0.001 0.000 0.273 259 H C 0.317 175.619 175.328 -0.043 0.000 1.000 259 H CA -0.355 55.672 56.048 -0.036 0.000 1.195 259 H CB 0.205 29.943 29.762 -0.040 0.000 1.368 259 H HN 0.063 nan 8.280 nan 0.000 0.592 260 I N 1.639 122.228 120.570 0.031 0.000 2.440 260 I HA -0.039 4.131 4.170 0.001 0.000 0.294 260 I C 0.693 176.809 176.117 -0.003 0.000 0.995 260 I CA -0.680 60.613 61.300 -0.012 0.000 1.306 260 I CB 0.628 38.583 38.000 -0.075 0.000 1.407 260 I HN 0.288 nan 8.210 nan 0.000 0.501 261 N N 8.121 126.826 118.700 0.007 0.000 2.294 261 N HA -0.049 4.691 4.740 0.001 0.000 0.263 261 N C -1.774 173.742 175.510 0.011 0.000 1.281 261 N CA -0.680 52.383 53.050 0.022 0.000 0.846 261 N CB 1.162 39.680 38.487 0.051 0.000 1.061 261 N HN 0.291 nan 8.380 nan 0.000 0.478 262 P HA -0.163 nan 4.420 nan 0.000 0.215 262 P C 1.470 178.780 177.300 0.016 0.000 1.157 262 P CA 0.880 63.987 63.100 0.012 0.000 0.874 262 P CB 0.255 31.965 31.700 0.016 0.000 0.790 263 V N -0.300 119.636 119.914 0.036 0.000 2.469 263 V HA -0.259 3.862 4.120 0.001 0.000 0.251 263 V C 2.391 178.507 176.094 0.038 0.000 1.064 263 V CA 2.221 64.555 62.300 0.056 0.000 1.066 263 V CB -1.643 30.233 31.823 0.088 0.000 0.667 263 V HN 0.124 nan 8.190 nan 0.000 0.461 264 A N 0.471 123.297 122.820 0.010 0.000 1.874 264 A HA -0.137 4.184 4.320 0.001 0.000 0.214 264 A C 2.557 180.018 177.584 -0.204 0.000 1.189 264 A CA 1.742 53.672 52.037 -0.179 0.000 0.615 264 A CB -0.736 18.172 19.000 -0.153 0.000 0.830 264 A HN 0.644 nan 8.150 nan 0.000 0.443 265 S N 0.700 116.341 115.700 -0.100 0.000 2.370 265 S HA -0.084 4.386 4.470 0.001 0.000 0.226 265 S C 2.126 176.710 174.600 -0.025 0.000 1.033 265 S CA 1.619 59.785 58.200 -0.056 0.000 1.011 265 S CB -0.864 62.328 63.200 -0.014 0.000 0.852 265 S HN 0.957 nan 8.310 nan 0.000 0.457 266 A N 2.596 125.407 122.820 -0.014 0.000 1.849 266 A HA -0.067 4.254 4.320 0.001 0.000 0.217 266 A C 2.324 179.906 177.584 -0.003 0.000 1.202 266 A CA 1.951 53.995 52.037 0.011 0.000 0.629 266 A CB -1.323 17.689 19.000 0.020 0.000 0.834 266 A HN 0.667 nan 8.150 nan 0.000 0.447 267 L N -0.058 121.139 121.223 -0.043 0.000 2.043 267 L HA -0.195 4.146 4.340 0.001 0.000 0.212 267 L C 2.275 179.089 176.870 -0.093 0.000 1.075 267 L CA 2.030 56.832 54.840 -0.064 0.000 0.752 267 L CB -0.427 41.555 42.059 -0.128 0.000 0.891 267 L HN 0.481 nan 8.230 nan 0.000 0.432 268 I N -0.838 119.646 120.570 -0.143 0.000 2.208 268 I HA -0.324 3.847 4.170 0.001 0.000 0.245 268 I C 2.679 178.749 176.117 -0.079 0.000 1.097 268 I CA 1.424 62.637 61.300 -0.145 0.000 1.363 268 I CB -0.323 37.600 38.000 -0.129 0.000 1.051 268 I HN 0.288 nan 8.210 nan 0.000 0.413 269 R N 0.228 120.745 120.500 0.028 0.000 2.075 269 R HA -0.100 4.240 4.340 0.001 0.000 0.232 269 R C 2.463 178.869 176.300 0.175 0.000 1.126 269 R CA 1.079 57.271 56.100 0.153 0.000 0.963 269 R CB -0.248 30.168 30.300 0.193 0.000 0.858 269 R HN 0.366 nan 8.270 nan 0.000 0.435 270 R N 0.294 120.862 120.500 0.113 0.000 2.081 270 R HA -0.054 4.287 4.340 0.001 0.000 0.235 270 R C 2.198 178.571 176.300 0.123 0.000 1.131 270 R CA 1.460 57.626 56.100 0.110 0.000 0.960 270 R CB -0.221 30.107 30.300 0.046 0.000 0.856 270 R HN 0.217 nan 8.270 nan 0.000 0.436 271 M N 0.340 119.973 119.600 0.054 0.000 2.549 271 M HA -0.079 4.401 4.480 0.001 0.000 0.260 271 M C 1.290 177.618 176.300 0.047 0.000 1.076 271 M CA 1.158 56.479 55.300 0.036 0.000 1.090 271 M CB 0.209 32.778 32.600 -0.052 0.000 1.418 271 M HN 0.127 nan 8.290 nan 0.000 0.486 272 L N -1.975 119.276 121.223 0.047 0.000 2.906 272 L HA 0.186 4.526 4.340 0.001 0.000 0.255 272 L C 0.323 177.446 176.870 0.423 0.000 1.166 272 L CA -0.484 54.376 54.840 0.033 0.000 0.977 272 L CB -0.161 41.621 42.059 -0.462 0.000 1.313 272 L HN 0.117 nan 8.230 nan 0.000 0.549 273 H N 0.354 119.590 119.070 0.276 0.000 3.092 273 H HA -0.030 4.526 4.556 0.001 0.000 0.332 273 H C 1.254 176.748 175.328 0.276 0.000 1.029 273 H CA 0.711 56.913 56.048 0.255 0.000 1.376 273 H CB 1.176 31.039 29.762 0.168 0.000 1.329 273 H HN 0.247 nan 8.280 nan 0.000 0.598 274 A N 3.639 126.384 122.820 -0.126 0.000 1.851 274 A HA -0.167 4.154 4.320 0.001 0.000 0.216 274 A C 0.978 178.581 177.584 0.031 0.000 1.195 274 A CA 1.600 53.612 52.037 -0.043 0.000 0.622 274 A CB -0.491 18.432 19.000 -0.127 0.000 0.831 274 A HN 0.851 nan 8.150 nan 0.000 0.444 275 D N -0.472 120.000 120.400 0.119 0.000 2.382 275 D HA 0.238 4.878 4.640 0.001 0.000 0.259 275 D C -1.719 174.711 176.300 0.217 0.000 1.224 275 D CA -1.904 52.212 54.000 0.193 0.000 0.894 275 D CB 0.931 41.889 40.800 0.262 0.000 1.127 275 D HN 0.003 nan 8.370 nan 0.000 0.487 276 P HA -0.147 nan 4.420 nan 0.000 0.216 276 P C 0.985 178.356 177.300 0.120 0.000 1.150 276 P CA 1.504 64.672 63.100 0.113 0.000 0.843 276 P CB -0.101 31.637 31.700 0.063 0.000 0.787 277 T N -4.188 110.427 114.554 0.101 0.000 3.284 277 T HA 0.086 4.437 4.350 0.001 0.000 0.252 277 T C 1.122 175.857 174.700 0.059 0.000 1.144 277 T CA 0.535 62.682 62.100 0.077 0.000 1.021 277 T CB -0.932 67.973 68.868 0.061 0.000 0.984 277 T HN 0.062 nan 8.240 nan 0.000 0.545 278 L N -1.181 120.080 121.223 0.064 0.000 3.039 278 L HA 0.396 4.736 4.340 0.001 0.000 0.269 278 L C 0.866 177.723 176.870 -0.023 0.000 1.169 278 L CA -0.682 54.134 54.840 -0.039 0.000 0.986 278 L CB 0.438 42.364 42.059 -0.222 0.000 1.377 278 L HN 0.006 nan 8.230 nan 0.000 0.575 279 R N 1.587 122.141 120.500 0.090 0.000 2.537 279 R HA 0.154 4.495 4.340 0.001 0.000 0.280 279 R C -2.200 174.149 176.300 0.082 0.000 1.058 279 R CA -1.472 54.700 56.100 0.120 0.000 1.057 279 R CB -0.057 30.355 30.300 0.187 0.000 0.973 279 R HN -0.150 nan 8.270 nan 0.000 0.438 280 P HA -0.018 nan 4.420 nan 0.000 0.269 280 P C -0.583 176.752 177.300 0.057 0.000 1.209 280 P CA -0.190 62.940 63.100 0.051 0.000 0.776 280 P CB 0.852 32.581 31.700 0.049 0.000 0.876 281 S N 0.813 116.537 115.700 0.040 0.000 2.592 281 S HA 0.095 4.565 4.470 0.001 0.000 0.271 281 S C 1.405 176.000 174.600 -0.009 0.000 1.326 281 S CA -0.659 57.560 58.200 0.032 0.000 1.024 281 S CB 0.180 63.391 63.200 0.019 0.000 0.921 281 S HN 0.211 nan 8.310 nan 0.000 0.527 282 V N 2.041 121.926 119.914 -0.049 0.000 2.313 282 V HA -0.289 3.832 4.120 0.001 0.000 0.253 282 V C 2.948 178.978 176.094 -0.107 0.000 1.070 282 V CA 2.447 64.671 62.300 -0.127 0.000 1.057 282 V CB -2.075 29.596 31.823 -0.254 0.000 0.653 282 V HN 1.034 nan 8.190 nan 0.000 0.450 283 A N -0.418 122.354 122.820 -0.081 0.000 1.930 283 A HA -0.210 4.110 4.320 0.001 0.000 0.217 283 A C 2.161 179.708 177.584 -0.060 0.000 1.175 283 A CA 1.737 53.730 52.037 -0.073 0.000 0.627 283 A CB -0.461 18.507 19.000 -0.053 0.000 0.815 283 A HN 0.638 nan 8.150 nan 0.000 0.443 284 E N -0.302 119.878 120.200 -0.033 0.000 2.427 284 E HA 0.036 4.387 4.350 0.001 0.000 0.196 284 E C 1.680 178.284 176.600 0.006 0.000 1.028 284 E CA 0.081 56.476 56.400 -0.008 0.000 0.864 284 E CB -0.108 29.599 29.700 0.010 0.000 0.813 284 E HN 0.614 nan 8.360 nan 0.000 0.514 285 L N 0.286 121.498 121.223 -0.019 0.000 2.005 285 L HA -0.171 4.170 4.340 0.001 0.000 0.207 285 L C 2.071 178.890 176.870 -0.085 0.000 1.072 285 L CA 0.648 55.500 54.840 0.020 0.000 0.744 285 L CB -0.354 41.699 42.059 -0.010 0.000 0.895 285 L HN 0.246 nan 8.230 nan 0.000 0.433 286 L N 0.003 121.036 121.223 -0.317 0.000 2.079 286 L HA -0.170 4.171 4.340 0.001 0.000 0.210 286 L C 2.736 179.470 176.870 -0.226 0.000 1.081 286 L CA 2.371 56.883 54.840 -0.548 0.000 0.752 286 L CB -2.021 39.798 42.059 -0.399 0.000 0.896 286 L HN 0.468 nan 8.230 nan 0.000 0.433 287 T N -3.461 111.048 114.554 -0.075 0.000 3.085 287 T HA -0.065 4.286 4.350 0.001 0.000 0.263 287 T C 0.741 175.494 174.700 0.088 0.000 1.127 287 T CA -0.217 61.885 62.100 0.004 0.000 1.103 287 T CB -0.382 68.484 68.868 -0.004 0.000 0.921 287 T HN 0.198 nan 8.240 nan 0.000 0.510 288 D N 1.508 122.009 120.400 0.168 0.000 2.423 288 D HA 0.027 4.667 4.640 0.001 0.000 0.238 288 D C 1.273 177.721 176.300 0.247 0.000 1.142 288 D CA 0.003 54.136 54.000 0.221 0.000 0.884 288 D CB 0.735 41.708 40.800 0.289 0.000 1.199 288 D HN 0.300 nan 8.370 nan 0.000 0.438 289 E N 2.478 122.777 120.200 0.165 0.000 2.114 289 E HA -0.291 4.059 4.350 0.001 0.000 0.199 289 E C 1.614 178.292 176.600 0.130 0.000 1.008 289 E CA 1.216 57.690 56.400 0.124 0.000 0.810 289 E CB -0.244 29.511 29.700 0.092 0.000 0.739 289 E HN 0.659 nan 8.360 nan 0.000 0.456 290 F N 0.439 120.385 119.950 -0.007 0.000 2.045 290 F HA -0.301 4.227 4.527 0.001 0.000 0.297 290 F C 1.726 177.418 175.800 -0.181 0.000 1.114 290 F CA 2.087 59.999 58.000 -0.148 0.000 1.207 290 F CB -0.748 38.071 39.000 -0.301 0.000 0.964 290 F HN 0.066 nan 8.300 nan 0.000 0.486 291 F N 0.204 120.032 119.950 -0.202 0.000 2.234 291 F HA -0.106 4.421 4.527 0.001 0.000 0.299 291 F C 2.590 178.261 175.800 -0.216 0.000 1.087 291 F CA 1.615 59.432 58.000 -0.306 0.000 1.340 291 F CB -1.193 37.743 39.000 -0.107 0.000 1.031 291 F HN 0.146 nan 8.300 nan 0.000 0.500 292 T N -3.767 110.826 114.554 0.064 0.000 3.122 292 T HA 0.099 4.449 4.350 0.001 0.000 0.250 292 T C 1.645 176.343 174.700 -0.005 0.000 1.067 292 T CA 0.498 62.615 62.100 0.029 0.000 0.966 292 T CB -0.254 68.644 68.868 0.051 0.000 1.002 292 T HN 0.250 nan 8.240 nan 0.000 0.542 293 S N 0.532 116.207 115.700 -0.041 0.000 2.517 293 S HA 0.496 4.967 4.470 0.001 0.000 0.228 293 S C 1.352 175.929 174.600 -0.039 0.000 1.060 293 S CA 0.184 58.367 58.200 -0.028 0.000 0.937 293 S CB -0.643 62.550 63.200 -0.012 0.000 0.840 293 S HN 0.623 nan 8.310 nan 0.000 0.546 294 G N 0.046 108.792 108.800 -0.091 0.000 2.568 294 G HA2 0.477 4.438 3.960 0.001 0.000 0.293 294 G HA3 0.477 4.438 3.960 0.001 0.000 0.293 294 G C -1.162 173.730 174.900 -0.013 0.000 1.347 294 G CA -0.936 44.133 45.100 -0.051 0.000 1.039 294 G HN 0.348 nan 8.290 nan 0.000 0.523 295 Y N 0.548 120.786 120.300 -0.102 0.000 2.526 295 Y HA 0.402 4.952 4.550 0.001 0.000 0.330 295 Y C 0.268 176.107 175.900 -0.101 0.000 1.156 295 Y CA -0.560 57.489 58.100 -0.084 0.000 1.419 295 Y CB 0.580 38.998 38.460 -0.068 0.000 1.250 295 Y HN 0.506 nan 8.280 nan 0.000 0.540 296 A N 9.377 131.848 122.820 -0.580 0.000 2.545 296 A HA 0.469 4.790 4.320 0.001 0.000 0.300 296 A C -2.674 174.504 177.584 -0.677 0.000 1.252 296 A CA -1.551 50.180 52.037 -0.511 0.000 0.753 296 A CB -0.102 18.758 19.000 -0.233 0.000 1.144 296 A HN 0.612 nan 8.150 nan 0.000 0.457 297 P HA 0.202 nan 4.420 nan 0.000 0.269 297 P C 0.449 177.647 177.300 -0.170 0.000 1.215 297 P CA -0.125 62.652 63.100 -0.538 0.000 0.780 297 P CB 0.783 32.230 31.700 -0.423 0.000 0.898 298 M N 0.215 119.768 119.600 -0.078 0.000 2.516 298 M HA 0.102 4.583 4.480 0.001 0.000 0.259 298 M C 0.701 177.093 176.300 0.153 0.000 1.146 298 M CA 0.978 56.314 55.300 0.060 0.000 1.122 298 M CB 0.219 32.832 32.600 0.023 0.000 1.341 298 M HN 0.252 nan 8.290 nan 0.000 0.478 299 R N -0.037 120.444 120.500 -0.031 0.000 2.673 299 R HA 0.664 5.004 4.340 0.001 0.000 0.281 299 R C -1.649 174.416 176.300 -0.391 0.000 0.991 299 R CA -0.269 55.769 56.100 -0.104 0.000 0.896 299 R CB 1.942 32.233 30.300 -0.015 0.000 1.201 299 R HN 0.045 nan 8.270 nan 0.000 0.457 300 L N 3.930 124.821 121.223 -0.554 0.000 2.334 300 L HA 0.649 4.990 4.340 0.001 0.000 0.276 300 L C -1.940 174.819 176.870 -0.184 0.000 1.014 300 L CA -2.068 52.489 54.840 -0.471 0.000 0.815 300 L CB 2.076 43.694 42.059 -0.735 0.000 1.268 300 L HN 0.458 nan 8.230 nan 0.000 0.428 301 P HA 0.099 nan 4.420 nan 0.000 0.274 301 P C 0.524 177.819 177.300 -0.009 0.000 1.237 301 P CA -0.352 62.721 63.100 -0.045 0.000 0.793 301 P CB 0.695 32.373 31.700 -0.036 0.000 0.977 302 T N -2.377 112.184 114.554 0.012 0.000 2.929 302 T HA -0.165 4.186 4.350 0.001 0.000 0.271 302 T C 1.829 176.546 174.700 0.028 0.000 1.085 302 T CA 1.383 63.502 62.100 0.032 0.000 1.125 302 T CB -1.105 67.780 68.868 0.028 0.000 0.874 302 T HN 0.530 nan 8.240 nan 0.000 0.494 303 S N 1.333 117.041 115.700 0.014 0.000 2.392 303 S HA -0.240 4.230 4.470 0.001 0.000 0.232 303 S C 2.148 176.761 174.600 0.020 0.000 1.041 303 S CA 1.273 59.479 58.200 0.010 0.000 1.026 303 S CB -1.621 61.579 63.200 0.000 0.000 0.845 303 S HN 0.692 nan 8.310 nan 0.000 0.465 304 C N 1.336 120.656 119.300 0.034 0.000 2.401 304 C HA 0.048 4.508 4.460 0.001 0.000 0.286 304 C C 2.523 177.554 174.990 0.067 0.000 1.332 304 C CA 0.661 59.716 59.018 0.063 0.000 1.795 304 C CB -1.874 25.930 27.740 0.107 0.000 1.922 304 C HN 0.631 nan 8.230 nan 0.000 0.520 305 L N 0.860 122.115 121.223 0.054 0.000 2.265 305 L HA -0.126 4.215 4.340 0.001 0.000 0.215 305 L C 2.527 179.402 176.870 0.008 0.000 1.117 305 L CA 2.023 56.882 54.840 0.030 0.000 0.782 305 L CB -0.482 41.593 42.059 0.026 0.000 0.914 305 L HN 0.659 nan 8.230 nan 0.000 0.441 306 T N -5.043 109.516 114.554 0.008 0.000 3.105 306 T HA 0.240 4.590 4.350 0.001 0.000 0.257 306 T C 0.292 174.989 174.700 -0.005 0.000 0.949 306 T CA 0.359 62.457 62.100 -0.004 0.000 0.959 306 T CB 0.182 69.047 68.868 -0.005 0.000 1.205 306 T HN -0.026 nan 8.240 nan 0.000 0.496 307 V N -0.199 119.716 119.914 0.002 0.000 2.876 307 V HA 0.797 4.918 4.120 0.001 0.000 0.312 307 V C -3.164 172.934 176.094 0.007 0.000 1.085 307 V CA -3.042 59.258 62.300 -0.000 0.000 0.945 307 V CB 1.944 33.764 31.823 -0.005 0.000 1.017 307 V HN 0.039 nan 8.190 nan 0.000 0.428 308 P HA 0.280 nan 4.420 nan 0.000 0.268 308 P C -2.628 174.673 177.300 0.002 0.000 1.205 308 P CA -0.745 62.360 63.100 0.009 0.000 0.771 308 P CB -0.243 31.458 31.700 0.002 0.000 0.858 309 P HA 0.200 nan 4.420 nan 0.000 0.279 309 P C -1.333 175.960 177.300 -0.010 0.000 1.239 309 P CA -0.386 62.709 63.100 -0.008 0.000 0.789 309 P CB 1.446 33.136 31.700 -0.017 0.000 0.933 310 R N 0.000 120.490 120.500 -0.016 0.000 2.786 310 R HA 0.000 4.340 4.340 0.001 0.000 0.208 310 R CA 0.000 56.086 56.100 -0.024 0.000 0.921 310 R CB 0.000 30.286 30.300 -0.023 0.000 0.687 310 R HN 0.000 nan 8.270 nan 0.000 0.535