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 3kcq_1_B DATA FIRST_RESID 3 DATA SEQUENCE KELRVGVLIS GRGSNLEALA KAFSTXXXSV VISCVISNNA EARGLLIAQS DATA SEQUENCE YGIPTFVVKR KPLDIEHIST VLREHDVDLV CLAGFMSILP EKFVTDWHHK DATA SEQUENCE IINIHPSLLP SFKGLNAQEQ AYKAGVKIAG CTLHYVYQEL DAGPIIMQAA DATA SEQUENCE VPVLREDTAE SLASRILAAE HVCYPKGVKL IAQDKIKLCD DGTVQCTGED DATA SEQUENCE ELFLFQE 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.595 176.600 -0.009 0.000 0.988 3 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 3 K CB 0.000 32.504 32.500 0.007 0.000 1.064 4 E N -0.260 119.929 120.200 -0.017 0.000 2.022 4 E HA 0.201 4.551 4.350 -0.000 0.000 0.193 4 E C 0.377 176.960 176.600 -0.029 0.000 0.969 4 E CA 0.330 56.719 56.400 -0.018 0.000 0.834 4 E CB 0.128 29.819 29.700 -0.015 0.000 0.798 4 E HN 0.347 nan 8.360 nan 0.000 0.467 5 L N 2.765 123.956 121.223 -0.052 0.000 2.433 5 L HA 0.124 4.464 4.340 -0.000 0.000 0.275 5 L C -0.773 176.045 176.870 -0.087 0.000 1.128 5 L CA 0.156 54.955 54.840 -0.068 0.000 0.875 5 L CB 0.442 42.443 42.059 -0.098 0.000 1.171 5 L HN 0.100 nan 8.230 nan 0.000 0.463 6 R N 4.998 125.468 120.500 -0.049 0.000 2.294 6 R HA 0.524 4.863 4.340 -0.000 0.000 0.319 6 R C -1.113 175.155 176.300 -0.053 0.000 0.984 6 R CA -0.709 55.366 56.100 -0.041 0.000 0.861 6 R CB 1.358 31.663 30.300 0.007 0.000 1.104 6 R HN 0.401 nan 8.270 nan 0.000 0.451 7 V N 1.551 121.409 119.914 -0.093 0.000 2.555 7 V HA 0.584 4.704 4.120 -0.000 0.000 0.302 7 V C 0.453 176.482 176.094 -0.108 0.000 1.038 7 V CA -0.819 61.414 62.300 -0.112 0.000 0.887 7 V CB 2.143 33.864 31.823 -0.170 0.000 0.991 7 V HN 0.916 nan 8.190 nan 0.000 0.434 8 G N 2.988 111.710 108.800 -0.130 0.000 2.416 8 G HA2 0.618 4.578 3.960 -0.000 0.000 0.324 8 G HA3 0.618 4.578 3.960 -0.000 0.000 0.324 8 G C -1.215 173.579 174.900 -0.176 0.000 1.194 8 G CA -0.426 44.580 45.100 -0.157 0.000 0.922 8 G HN 0.536 nan 8.290 nan 0.000 0.467 9 V N 2.962 122.780 119.914 -0.159 0.000 2.448 9 V HA 0.402 4.522 4.120 -0.000 0.000 0.295 9 V C -0.619 175.387 176.094 -0.146 0.000 1.025 9 V CA -0.774 61.434 62.300 -0.154 0.000 0.859 9 V CB 1.486 33.223 31.823 -0.143 0.000 0.988 9 V HN 0.535 nan 8.190 nan 0.000 0.431 10 L N 6.680 127.798 121.223 -0.175 0.000 2.272 10 L HA 0.656 4.996 4.340 -0.000 0.000 0.289 10 L C -0.153 176.737 176.870 0.035 0.000 1.032 10 L CA 0.155 54.862 54.840 -0.221 0.000 0.810 10 L CB 1.245 42.904 42.059 -0.667 0.000 1.205 10 L HN 0.661 nan 8.230 nan 0.000 0.422 11 I N -1.399 119.276 120.570 0.174 0.000 3.002 11 I HA 0.722 4.891 4.170 -0.000 0.000 0.310 11 I C 0.018 176.282 176.117 0.245 0.000 1.087 11 I CA -0.477 60.946 61.300 0.204 0.000 1.017 11 I CB 2.417 40.471 38.000 0.090 0.000 1.226 11 I HN 0.340 nan 8.210 nan 0.000 0.443 12 S N 0.909 116.682 115.700 0.122 0.000 2.651 12 S HA 0.451 4.921 4.470 -0.000 0.000 0.259 12 S C 0.442 175.052 174.600 0.017 0.000 1.073 12 S CA 0.137 58.356 58.200 0.031 0.000 1.090 12 S CB 1.099 64.254 63.200 -0.075 0.000 1.042 12 S HN 0.998 nan 8.310 nan 0.000 0.581 13 G N 1.606 110.424 108.800 0.030 0.000 3.356 13 G HA2 0.310 4.270 3.960 -0.000 0.000 0.178 13 G HA3 0.310 4.270 3.960 -0.000 0.000 0.178 13 G C 0.205 175.119 174.900 0.024 0.000 1.130 13 G CA -0.493 44.618 45.100 0.019 0.000 0.800 13 G HN 0.175 nan 8.290 nan 0.000 0.669 14 R N 0.179 120.694 120.500 0.025 0.000 2.240 14 R HA 0.241 4.581 4.340 -0.000 0.000 0.203 14 R C 1.334 177.651 176.300 0.029 0.000 1.011 14 R CA 0.630 56.745 56.100 0.025 0.000 1.007 14 R CB 0.106 30.421 30.300 0.025 0.000 0.911 14 R HN 1.006 nan 8.270 nan 0.000 0.468 15 G N 1.676 110.497 108.800 0.034 0.000 2.256 15 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.272 15 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.272 15 G C 0.655 175.568 174.900 0.021 0.000 1.076 15 G CA 0.563 45.678 45.100 0.025 0.000 0.882 15 G HN 0.377 nan 8.290 nan 0.000 0.497 16 S N -0.388 115.348 115.700 0.060 0.000 2.368 16 S HA -0.106 4.364 4.470 -0.000 0.000 0.224 16 S C 2.268 176.925 174.600 0.095 0.000 1.029 16 S CA 1.694 59.955 58.200 0.102 0.000 0.988 16 S CB -0.199 63.121 63.200 0.199 0.000 0.838 16 S HN 0.554 nan 8.310 nan 0.000 0.462 17 N N 1.420 120.201 118.700 0.135 0.000 2.120 17 N HA -0.065 4.675 4.740 -0.000 0.000 0.188 17 N C 1.746 177.208 175.510 -0.079 0.000 1.024 17 N CA 1.273 54.388 53.050 0.109 0.000 0.852 17 N CB -0.756 37.845 38.487 0.190 0.000 1.003 17 N HN 0.407 nan 8.380 nan 0.000 0.424 18 L N 2.057 123.225 121.223 -0.091 0.000 2.043 18 L HA -0.163 4.177 4.340 -0.000 0.000 0.212 18 L C 2.175 178.925 176.870 -0.201 0.000 1.075 18 L CA 1.811 56.560 54.840 -0.151 0.000 0.752 18 L CB -0.731 41.269 42.059 -0.099 0.000 0.891 18 L HN 0.195 nan 8.230 nan 0.000 0.432 19 E N -0.754 119.343 120.200 -0.171 0.000 2.051 19 E HA -0.228 4.122 4.350 -0.000 0.000 0.192 19 E C 2.125 178.551 176.600 -0.290 0.000 0.991 19 E CA 1.184 57.459 56.400 -0.209 0.000 0.799 19 E CB -0.230 29.398 29.700 -0.120 0.000 0.748 19 E HN 0.633 nan 8.360 nan 0.000 0.449 20 A N 0.755 123.375 122.820 -0.333 0.000 1.933 20 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 20 A C 2.162 179.571 177.584 -0.291 0.000 1.175 20 A CA 1.181 53.005 52.037 -0.355 0.000 0.628 20 A CB -0.605 18.153 19.000 -0.402 0.000 0.814 20 A HN 0.290 nan 8.150 nan 0.000 0.444 21 L N -0.918 120.152 121.223 -0.255 0.000 2.005 21 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 21 L C 3.144 179.892 176.870 -0.204 0.000 1.072 21 L CA 1.045 55.768 54.840 -0.194 0.000 0.744 21 L CB -0.619 41.357 42.059 -0.138 0.000 0.895 21 L HN 0.417 nan 8.230 nan 0.000 0.433 22 A N 0.631 123.251 122.820 -0.332 0.000 1.873 22 A HA -0.311 4.009 4.320 -0.000 0.000 0.218 22 A C 2.637 179.931 177.584 -0.485 0.000 1.193 22 A CA 2.917 54.624 52.037 -0.550 0.000 0.629 22 A CB -0.942 17.349 19.000 -1.182 0.000 0.826 22 A HN 0.349 nan 8.150 nan 0.000 0.447 23 K N -0.676 119.476 120.400 -0.413 0.000 2.063 23 K HA 0.125 4.445 4.320 -0.000 0.000 0.208 23 K C 2.391 178.875 176.600 -0.194 0.000 1.048 23 K CA 2.104 58.298 56.287 -0.153 0.000 0.928 23 K CB -1.468 30.973 32.500 -0.099 0.000 0.713 23 K HN 1.031 nan 8.250 nan 0.000 0.442 24 A N -0.327 122.269 122.820 -0.373 0.000 1.972 24 A HA 0.205 4.525 4.320 -0.000 0.000 0.219 24 A C 1.593 178.829 177.584 -0.580 0.000 1.169 24 A CA 1.321 53.017 52.037 -0.569 0.000 0.635 24 A CB -0.265 18.190 19.000 -0.907 0.000 0.810 24 A HN 0.517 nan 8.150 nan 0.000 0.446 25 F N -0.404 119.501 119.950 -0.076 0.000 2.684 25 F HA 0.267 4.794 4.527 -0.000 0.000 0.298 25 F C 1.895 177.678 175.800 -0.028 0.000 1.120 25 F CA -0.202 57.766 58.000 -0.055 0.000 1.332 25 F CB -0.167 38.788 39.000 -0.075 0.000 0.986 25 F HN 0.031 nan 8.300 nan 0.000 0.524 26 S N -0.791 114.967 115.700 0.096 0.000 2.357 26 S HA -0.091 4.379 4.470 -0.000 0.000 0.221 26 S C 1.152 175.808 174.600 0.093 0.000 1.031 26 S CA 0.773 59.044 58.200 0.117 0.000 0.982 26 S CB -0.314 62.973 63.200 0.146 0.000 0.853 26 S HN 0.403 nan 8.310 nan 0.000 0.458 32 V N 3.023 122.851 119.914 -0.144 0.000 2.472 32 V HA 0.739 4.859 4.120 -0.000 0.000 0.290 32 V C -0.519 175.442 176.094 -0.222 0.000 1.037 32 V CA -0.501 61.599 62.300 -0.335 0.000 0.908 32 V CB 1.572 32.830 31.823 -0.942 0.000 0.985 32 V HN 0.420 nan 8.190 nan 0.000 0.454 33 V N 5.975 125.787 119.914 -0.170 0.000 2.409 33 V HA 0.443 4.563 4.120 -0.000 0.000 0.291 33 V C -0.034 175.999 176.094 -0.100 0.000 1.020 33 V CA -0.493 61.757 62.300 -0.084 0.000 0.848 33 V CB 1.857 33.661 31.823 -0.033 0.000 0.990 33 V HN 0.673 nan 8.190 nan 0.000 0.430 34 I N 3.987 124.513 120.570 -0.073 0.000 2.329 34 I HA 0.114 4.284 4.170 -0.000 0.000 0.295 34 I C 1.276 177.373 176.117 -0.033 0.000 1.109 34 I CA 0.313 61.570 61.300 -0.072 0.000 1.297 34 I CB 0.994 38.951 38.000 -0.071 0.000 1.433 34 I HN 0.674 nan 8.210 nan 0.000 0.509 35 S N 4.299 119.983 115.700 -0.027 0.000 2.446 35 S HA 0.015 4.485 4.470 -0.000 0.000 0.225 35 S C 0.454 175.043 174.600 -0.018 0.000 1.016 35 S CA -0.066 58.148 58.200 0.024 0.000 0.943 35 S CB -0.097 63.144 63.200 0.067 0.000 0.786 35 S HN 0.862 nan 8.310 nan 0.000 0.508 36 C N -1.219 118.028 119.300 -0.087 0.000 3.307 36 C HA 0.841 5.301 4.460 -0.000 0.000 0.333 36 C C -1.054 173.885 174.990 -0.084 0.000 1.291 36 C CA -1.076 57.865 59.018 -0.128 0.000 1.273 36 C CB 0.850 28.368 27.740 -0.370 0.000 1.580 36 C HN 0.034 nan 8.230 nan 0.000 0.481 37 V N 1.676 121.578 119.914 -0.021 0.000 2.656 37 V HA 0.693 4.813 4.120 -0.000 0.000 0.307 37 V C -0.498 175.622 176.094 0.044 0.000 1.051 37 V CA -0.343 61.944 62.300 -0.021 0.000 0.893 37 V CB 1.833 33.645 31.823 -0.020 0.000 0.999 37 V HN 0.848 nan 8.190 nan 0.000 0.426 38 I N 2.964 123.531 120.570 -0.005 0.000 2.499 38 I HA 0.532 4.702 4.170 -0.000 0.000 0.288 38 I C -0.396 175.758 176.117 0.062 0.000 1.048 38 I CA -0.232 61.079 61.300 0.018 0.000 1.062 38 I CB 2.232 40.166 38.000 -0.109 0.000 1.238 38 I HN 0.602 nan 8.210 nan 0.000 0.426 39 S N 3.457 119.230 115.700 0.122 0.000 2.536 39 S HA 0.378 4.848 4.470 -0.000 0.000 0.298 39 S C 0.256 174.967 174.600 0.186 0.000 1.083 39 S CA -0.722 57.581 58.200 0.170 0.000 0.995 39 S CB 1.121 64.382 63.200 0.103 0.000 1.058 39 S HN 0.733 nan 8.310 nan 0.000 0.488 40 N N 2.852 121.669 118.700 0.194 0.000 2.268 40 N HA 0.110 4.850 4.740 -0.000 0.000 0.204 40 N C -0.518 175.005 175.510 0.021 0.000 1.124 40 N CA -0.162 52.944 53.050 0.093 0.000 0.838 40 N CB -0.268 38.222 38.487 0.004 0.000 0.994 40 N HN 0.410 nan 8.380 nan 0.000 0.489 41 N N 0.247 118.966 118.700 0.031 0.000 2.461 41 N HA 0.400 5.140 4.740 -0.000 0.000 0.284 41 N C -0.019 175.507 175.510 0.027 0.000 1.049 41 N CA -0.424 52.633 53.050 0.012 0.000 0.889 41 N CB 1.868 40.352 38.487 -0.006 0.000 1.365 41 N HN 0.078 nan 8.380 nan 0.000 0.499 42 A N 2.725 125.560 122.820 0.024 0.000 2.225 42 A HA -0.066 4.254 4.320 -0.000 0.000 0.215 42 A C 1.407 178.999 177.584 0.014 0.000 1.164 42 A CA 1.124 53.175 52.037 0.022 0.000 0.710 42 A CB -0.155 18.857 19.000 0.020 0.000 0.780 42 A HN 0.736 nan 8.150 nan 0.000 0.473 43 E N -0.584 119.622 120.200 0.010 0.000 2.481 43 E HA 0.398 4.748 4.350 -0.000 0.000 0.198 43 E C 0.568 177.173 176.600 0.008 0.000 1.027 43 E CA 0.386 56.790 56.400 0.006 0.000 0.900 43 E CB 0.129 29.829 29.700 0.001 0.000 0.993 43 E HN 0.454 nan 8.360 nan 0.000 0.482 44 A N 0.968 123.796 122.820 0.013 0.000 2.444 44 A HA 0.123 4.443 4.320 -0.000 0.000 0.273 44 A C 0.878 178.472 177.584 0.016 0.000 1.136 44 A CA -0.114 51.933 52.037 0.017 0.000 0.799 44 A CB 0.240 19.258 19.000 0.030 0.000 1.081 44 A HN 0.254 nan 8.150 nan 0.000 0.509 45 R N 2.590 123.098 120.500 0.014 0.000 2.120 45 R HA -0.140 4.199 4.340 -0.000 0.000 0.234 45 R C 2.266 178.577 176.300 0.018 0.000 1.123 45 R CA 1.381 57.489 56.100 0.014 0.000 0.975 45 R CB -0.195 30.113 30.300 0.013 0.000 0.866 45 R HN 0.874 nan 8.270 nan 0.000 0.446 46 G N 1.167 109.979 108.800 0.021 0.000 2.499 46 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.221 46 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.221 46 G C 1.366 176.276 174.900 0.018 0.000 1.109 46 G CA 0.559 45.671 45.100 0.020 0.000 0.749 46 G HN 0.191 nan 8.290 nan 0.000 0.568 47 L N -0.424 120.809 121.223 0.016 0.000 2.046 47 L HA -0.024 4.316 4.340 -0.000 0.000 0.208 47 L C 2.834 179.710 176.870 0.008 0.000 1.077 47 L CA 0.697 55.542 54.840 0.008 0.000 0.747 47 L CB -0.291 41.770 42.059 0.005 0.000 0.896 47 L HN 0.210 nan 8.230 nan 0.000 0.432 48 L N -0.897 120.334 121.223 0.012 0.000 2.217 48 L HA -0.175 4.165 4.340 -0.000 0.000 0.211 48 L C 2.463 179.355 176.870 0.036 0.000 1.107 48 L CA 0.511 55.360 54.840 0.014 0.000 0.783 48 L CB -0.331 41.733 42.059 0.008 0.000 0.919 48 L HN 0.231 nan 8.230 nan 0.000 0.442 49 I N 0.401 121.003 120.570 0.054 0.000 2.202 49 I HA -0.241 3.929 4.170 -0.000 0.000 0.242 49 I C 2.857 179.078 176.117 0.173 0.000 1.091 49 I CA 1.589 62.957 61.300 0.113 0.000 1.368 49 I CB -1.313 36.741 38.000 0.090 0.000 1.058 49 I HN 0.183 nan 8.210 nan 0.000 0.410 50 A N 0.342 123.216 122.820 0.089 0.000 1.902 50 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 50 A C 2.251 179.892 177.584 0.094 0.000 1.181 50 A CA 1.551 53.635 52.037 0.079 0.000 0.623 50 A CB -0.738 18.271 19.000 0.015 0.000 0.818 50 A HN 0.493 nan 8.150 nan 0.000 0.443 51 Q N 0.048 119.876 119.800 0.046 0.000 2.226 51 Q HA -0.128 4.212 4.340 -0.000 0.000 0.204 51 Q C 2.269 178.282 176.000 0.022 0.000 0.975 51 Q CA 1.698 57.512 55.803 0.018 0.000 0.866 51 Q CB -0.208 28.524 28.738 -0.010 0.000 0.915 51 Q HN 0.860 nan 8.270 nan 0.000 0.440 52 S N -1.114 114.604 115.700 0.030 0.000 2.522 52 S HA -0.068 4.402 4.470 -0.000 0.000 0.227 52 S C 1.103 175.623 174.600 -0.133 0.000 0.986 52 S CA 0.341 58.508 58.200 -0.056 0.000 0.929 52 S CB -0.078 63.068 63.200 -0.090 0.000 0.769 52 S HN 0.368 nan 8.310 nan 0.000 0.529 53 Y N 1.685 121.974 120.300 -0.020 0.000 2.468 53 Y HA 0.419 4.969 4.550 -0.000 0.000 0.268 53 Y C 1.811 177.705 175.900 -0.009 0.000 1.177 53 Y CA -0.175 57.916 58.100 -0.014 0.000 1.265 53 Y CB 0.133 38.585 38.460 -0.014 0.000 1.103 53 Y HN 0.410 nan 8.280 nan 0.000 0.522 54 G N 0.900 109.756 108.800 0.093 0.000 2.148 54 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.254 54 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.254 54 G C 0.060 174.995 174.900 0.058 0.000 0.981 54 G CA 0.026 45.160 45.100 0.057 0.000 0.670 54 G HN 0.316 nan 8.290 nan 0.000 0.528 55 I N 1.896 122.505 120.570 0.064 0.000 2.371 55 I HA 0.282 4.452 4.170 -0.000 0.000 0.290 55 I C -1.783 174.333 176.117 -0.001 0.000 1.028 55 I CA -2.282 59.040 61.300 0.036 0.000 1.345 55 I CB 1.216 39.231 38.000 0.026 0.000 1.407 55 I HN -0.134 nan 8.210 nan 0.000 0.501 56 P HA 0.081 nan 4.420 nan 0.000 0.268 56 P C -0.464 176.738 177.300 -0.163 0.000 1.204 56 P CA -0.117 62.931 63.100 -0.086 0.000 0.768 56 P CB 0.538 32.262 31.700 0.040 0.000 0.842 57 T N -0.193 114.139 114.554 -0.370 0.000 2.908 57 T HA 0.796 5.146 4.350 -0.000 0.000 0.290 57 T C -1.004 173.305 174.700 -0.651 0.000 1.034 57 T CA -0.664 61.261 62.100 -0.292 0.000 1.010 57 T CB 0.808 69.598 68.868 -0.129 0.000 1.068 57 T HN 0.084 nan 8.240 nan 0.000 0.481 58 F N 0.326 120.253 119.950 -0.038 0.000 2.588 58 F HA 0.584 5.111 4.527 -0.000 0.000 0.314 58 F C -0.626 175.181 175.800 0.011 0.000 1.134 58 F CA -1.097 56.896 58.000 -0.012 0.000 0.961 58 F CB 2.410 41.359 39.000 -0.085 0.000 1.239 58 F HN 0.487 nan 8.300 nan 0.000 0.448 59 V N 3.578 123.621 119.914 0.215 0.000 2.547 59 V HA 0.743 4.863 4.120 -0.000 0.000 0.299 59 V C -0.644 175.584 176.094 0.223 0.000 1.040 59 V CA -0.843 61.557 62.300 0.165 0.000 0.913 59 V CB 1.970 33.855 31.823 0.104 0.000 0.992 59 V HN 0.572 nan 8.190 nan 0.000 0.449 60 V N 3.878 123.903 119.914 0.184 0.000 2.841 60 V HA 0.447 4.567 4.120 -0.000 0.000 0.310 60 V C -0.121 176.050 176.094 0.129 0.000 1.090 60 V CA -0.988 61.438 62.300 0.210 0.000 0.930 60 V CB 2.350 34.287 31.823 0.191 0.000 1.014 60 V HN 1.018 nan 8.190 nan 0.000 0.425 61 K N 4.931 125.393 120.400 0.103 0.000 2.202 61 K HA 0.400 4.720 4.320 -0.000 0.000 0.264 61 K C 0.518 177.146 176.600 0.046 0.000 1.010 61 K CA -0.254 56.068 56.287 0.058 0.000 0.940 61 K CB 1.299 33.822 32.500 0.039 0.000 0.983 61 K HN 0.623 nan 8.250 nan 0.000 0.475 62 R N 1.485 121.998 120.500 0.021 0.000 2.142 62 R HA 0.014 4.354 4.340 -0.000 0.000 0.204 62 R C -0.192 176.105 176.300 -0.005 0.000 1.059 62 R CA 0.686 56.784 56.100 -0.002 0.000 1.055 62 R CB 0.250 30.535 30.300 -0.026 0.000 0.976 62 R HN 0.785 nan 8.270 nan 0.000 0.483 63 K N 2.659 123.058 120.400 -0.000 0.000 2.404 63 K HA 0.415 4.735 4.320 -0.000 0.000 0.257 63 K C -2.410 174.194 176.600 0.008 0.000 1.026 63 K CA -1.600 54.687 56.287 0.001 0.000 0.951 63 K CB 1.547 34.045 32.500 -0.003 0.000 1.203 63 K HN -0.039 nan 8.250 nan 0.000 0.446 64 P HA 0.151 nan 4.420 nan 0.000 0.286 64 P C -0.608 176.704 177.300 0.020 0.000 1.261 64 P CA -0.928 62.180 63.100 0.014 0.000 0.821 64 P CB 0.873 32.584 31.700 0.017 0.000 1.013 65 L N 2.311 123.546 121.223 0.020 0.000 2.678 65 L HA -0.066 4.274 4.340 -0.000 0.000 0.285 65 L C 0.589 177.479 176.870 0.034 0.000 1.233 65 L CA 0.837 55.695 54.840 0.029 0.000 0.920 65 L CB -0.743 41.335 42.059 0.031 0.000 1.176 65 L HN 0.373 nan 8.230 nan 0.000 0.495 66 D N 5.128 125.559 120.400 0.051 0.000 2.688 66 D HA -0.039 4.600 4.640 -0.000 0.000 0.228 66 D C 1.363 177.698 176.300 0.058 0.000 1.116 66 D CA 0.241 54.282 54.000 0.068 0.000 1.023 66 D CB -0.151 40.710 40.800 0.102 0.000 1.100 66 D HN 0.683 nan 8.370 nan 0.000 0.487 67 I N 0.916 121.497 120.570 0.018 0.000 2.614 67 I HA -0.144 4.026 4.170 -0.000 0.000 0.258 67 I C 2.069 178.208 176.117 0.037 0.000 1.189 67 I CA 0.675 61.946 61.300 -0.048 0.000 1.462 67 I CB 0.326 38.283 38.000 -0.073 0.000 1.092 67 I HN 0.161 nan 8.210 nan 0.000 0.442 68 E N 0.162 120.415 120.200 0.090 0.000 2.107 68 E HA -0.263 4.087 4.350 -0.000 0.000 0.191 68 E C 1.937 178.624 176.600 0.144 0.000 0.982 68 E CA 1.158 57.631 56.400 0.122 0.000 0.809 68 E CB -0.261 29.501 29.700 0.104 0.000 0.756 68 E HN 0.633 nan 8.360 nan 0.000 0.459 69 H N 0.095 119.178 119.070 0.023 0.000 2.353 69 H HA -0.055 4.501 4.556 -0.000 0.000 0.300 69 H C 2.367 177.683 175.328 -0.021 0.000 1.090 69 H CA 1.346 57.399 56.048 0.008 0.000 1.327 69 H CB 0.111 29.883 29.762 0.017 0.000 1.383 69 H HN 0.112 nan 8.280 nan 0.000 0.508 70 I N 0.116 120.635 120.570 -0.085 0.000 2.118 70 I HA -0.305 3.865 4.170 -0.000 0.000 0.241 70 I C 2.726 178.807 176.117 -0.059 0.000 1.070 70 I CA 1.295 62.483 61.300 -0.186 0.000 1.327 70 I CB -0.380 37.468 38.000 -0.254 0.000 1.034 70 I HN 0.210 nan 8.210 nan 0.000 0.405 71 S N -0.015 115.755 115.700 0.116 0.000 2.382 71 S HA -0.167 4.303 4.470 -0.000 0.000 0.228 71 S C 2.004 176.709 174.600 0.175 0.000 1.027 71 S CA 1.922 60.301 58.200 0.299 0.000 0.991 71 S CB -0.259 63.168 63.200 0.379 0.000 0.823 71 S HN 0.488 nan 8.310 nan 0.000 0.469 72 T N 1.768 116.373 114.554 0.085 0.000 2.708 72 T HA -0.062 4.288 4.350 -0.000 0.000 0.266 72 T C 1.925 176.619 174.700 -0.010 0.000 1.037 72 T CA 1.372 63.505 62.100 0.055 0.000 1.146 72 T CB -0.449 68.467 68.868 0.080 0.000 0.865 72 T HN 0.227 nan 8.240 nan 0.000 0.435 73 V N 1.719 121.542 119.914 -0.152 0.000 2.343 73 V HA -0.130 3.990 4.120 -0.000 0.000 0.247 73 V C 2.507 178.581 176.094 -0.033 0.000 1.051 73 V CA 1.474 63.612 62.300 -0.270 0.000 1.036 73 V CB -0.836 30.522 31.823 -0.775 0.000 0.654 73 V HN 0.423 nan 8.190 nan 0.000 0.451 74 L N -0.359 120.848 121.223 -0.027 0.000 2.046 74 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 74 L C 2.758 179.747 176.870 0.198 0.000 1.077 74 L CA 1.932 56.816 54.840 0.073 0.000 0.747 74 L CB -0.658 41.437 42.059 0.060 0.000 0.896 74 L HN 0.255 nan 8.230 nan 0.000 0.432 75 R N 0.670 121.289 120.500 0.198 0.000 2.073 75 R HA -0.188 4.152 4.340 -0.000 0.000 0.234 75 R C 2.064 178.404 176.300 0.066 0.000 1.134 75 R CA 1.733 57.918 56.100 0.141 0.000 0.952 75 R CB -0.105 30.253 30.300 0.096 0.000 0.850 75 R HN 0.394 nan 8.270 nan 0.000 0.433 76 E N -1.048 119.165 120.200 0.021 0.000 2.338 76 E HA -0.153 4.196 4.350 -0.000 0.000 0.197 76 E C 0.702 177.167 176.600 -0.225 0.000 1.007 76 E CA 0.875 57.216 56.400 -0.099 0.000 0.849 76 E CB 0.100 29.708 29.700 -0.153 0.000 0.774 76 E HN 0.564 nan 8.360 nan 0.000 0.506 77 H N 0.205 119.269 119.070 -0.010 0.000 2.505 77 H HA 0.096 4.652 4.556 -0.000 0.000 0.289 77 H C -0.538 174.803 175.328 0.020 0.000 1.052 77 H CA -0.149 55.903 56.048 0.006 0.000 1.156 77 H CB 0.242 29.999 29.762 -0.007 0.000 1.507 77 H HN 0.024 nan 8.280 nan 0.000 0.548 78 D N 0.367 120.823 120.400 0.093 0.000 2.701 78 D HA -0.162 4.477 4.640 -0.000 0.000 0.235 78 D C -0.457 175.907 176.300 0.106 0.000 1.155 78 D CA 0.370 54.419 54.000 0.082 0.000 0.649 78 D CB -1.250 39.576 40.800 0.045 0.000 1.050 78 D HN 0.188 nan 8.370 nan 0.000 0.425 79 V N 1.229 121.233 119.914 0.150 0.000 2.521 79 V HA -0.034 4.086 4.120 -0.000 0.000 0.286 79 V C 1.607 177.832 176.094 0.218 0.000 1.034 79 V CA 0.338 62.719 62.300 0.135 0.000 1.045 79 V CB 1.321 33.188 31.823 0.072 0.000 0.974 79 V HN 0.109 nan 8.190 nan 0.000 0.480 80 D N 3.129 123.612 120.400 0.137 0.000 2.301 80 D HA 0.121 4.761 4.640 -0.000 0.000 0.206 80 D C 0.181 176.590 176.300 0.182 0.000 0.979 80 D CA 0.672 54.763 54.000 0.151 0.000 0.874 80 D CB 0.881 41.722 40.800 0.068 0.000 0.968 80 D HN 0.333 nan 8.370 nan 0.000 0.510 81 L N 0.996 122.274 121.223 0.091 0.000 2.470 81 L HA 0.299 4.639 4.340 -0.000 0.000 0.268 81 L C -1.358 175.471 176.870 -0.068 0.000 0.964 81 L CA -0.693 54.173 54.840 0.044 0.000 0.839 81 L CB 2.425 44.491 42.059 0.011 0.000 1.276 81 L HN -0.363 nan 8.230 nan 0.000 0.403 82 V N 4.082 123.920 119.914 -0.127 0.000 2.394 82 V HA 0.400 4.520 4.120 -0.000 0.000 0.282 82 V C -0.441 175.582 176.094 -0.117 0.000 1.031 82 V CA -0.384 61.776 62.300 -0.234 0.000 0.881 82 V CB 1.256 32.812 31.823 -0.444 0.000 0.982 82 V HN 0.858 nan 8.190 nan 0.000 0.451 83 C N 6.669 125.903 119.300 -0.109 0.000 2.281 83 C HA 0.556 5.016 4.460 -0.000 0.000 0.323 83 C C 0.130 175.111 174.990 -0.014 0.000 1.270 83 C CA -0.936 58.073 59.018 -0.014 0.000 1.559 83 C CB 0.157 27.847 27.740 -0.083 0.000 2.239 83 C HN 0.718 nan 8.230 nan 0.000 0.488 84 L N 3.504 124.769 121.223 0.070 0.000 2.276 84 L HA 0.588 4.928 4.340 -0.000 0.000 0.286 84 L C 0.537 177.530 176.870 0.205 0.000 1.061 84 L CA 0.037 54.927 54.840 0.083 0.000 0.807 84 L CB 0.803 42.922 42.059 0.101 0.000 1.177 84 L HN 0.796 nan 8.230 nan 0.000 0.429 85 A N 2.526 125.446 122.820 0.167 0.000 3.216 85 A HA 0.581 4.901 4.320 -0.000 0.000 0.321 85 A C 0.714 178.393 177.584 0.158 0.000 1.042 85 A CA 0.125 52.273 52.037 0.185 0.000 0.838 85 A CB 0.440 19.473 19.000 0.055 0.000 1.136 85 A HN 0.998 nan 8.150 nan 0.000 0.483 86 G N -0.033 108.869 108.800 0.171 0.000 2.147 86 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.244 86 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.244 86 G C -0.030 174.961 174.900 0.153 0.000 1.005 86 G CA 0.222 45.401 45.100 0.132 0.000 0.713 86 G HN 1.284 nan 8.290 nan 0.000 0.515 87 F N 1.540 121.511 119.950 0.035 0.000 2.504 87 F HA 0.610 5.136 4.527 -0.000 0.000 0.369 87 F C 0.704 176.519 175.800 0.026 0.000 1.082 87 F CA -0.607 57.404 58.000 0.018 0.000 1.216 87 F CB 0.457 39.460 39.000 0.006 0.000 1.108 87 F HN 0.042 nan 8.300 nan 0.000 0.554 88 M N 6.404 125.722 119.600 -0.469 0.000 2.480 88 M HA 0.288 4.768 4.480 -0.000 0.000 0.320 88 M C -0.855 175.171 176.300 -0.456 0.000 1.141 88 M CA 0.005 55.113 55.300 -0.321 0.000 1.102 88 M CB -0.054 32.433 32.600 -0.188 0.000 1.249 88 M HN 0.571 nan 8.290 nan 0.000 0.446 89 S N 1.728 117.201 115.700 -0.379 0.000 2.556 89 S HA 0.547 5.017 4.470 -0.000 0.000 0.280 89 S C -0.638 173.952 174.600 -0.017 0.000 1.141 89 S CA -0.697 57.360 58.200 -0.239 0.000 0.883 89 S CB 1.906 64.882 63.200 -0.372 0.000 1.103 89 S HN 0.557 nan 8.310 nan 0.000 0.453 90 I N 3.508 124.094 120.570 0.027 0.000 2.294 90 I HA 0.202 4.372 4.170 -0.000 0.000 0.295 90 I C -0.109 176.075 176.117 0.112 0.000 1.098 90 I CA -0.336 61.015 61.300 0.084 0.000 1.277 90 I CB 0.165 38.205 38.000 0.067 0.000 1.434 90 I HN 0.451 nan 8.210 nan 0.000 0.498 91 L N 8.856 130.178 121.223 0.165 0.000 2.525 91 L HA 0.095 4.435 4.340 -0.000 0.000 0.278 91 L C -1.688 175.279 176.870 0.162 0.000 1.218 91 L CA -1.386 53.553 54.840 0.165 0.000 0.878 91 L CB -0.447 41.762 42.059 0.249 0.000 1.127 91 L HN 0.372 nan 8.230 nan 0.000 0.492 92 P HA 0.101 nan 4.420 nan 0.000 0.272 92 P C 0.606 178.015 177.300 0.182 0.000 1.223 92 P CA -0.037 63.150 63.100 0.144 0.000 0.784 92 P CB 0.650 32.423 31.700 0.121 0.000 0.923 93 E N 2.656 122.934 120.200 0.129 0.000 2.114 93 E HA -0.288 4.061 4.350 -0.000 0.000 0.199 93 E C 1.925 178.594 176.600 0.116 0.000 1.008 93 E CA 2.338 58.802 56.400 0.108 0.000 0.810 93 E CB -0.927 28.812 29.700 0.064 0.000 0.739 93 E HN 0.647 nan 8.360 nan 0.000 0.456 94 K N -1.566 118.912 120.400 0.130 0.000 2.057 94 K HA -0.037 4.283 4.320 -0.000 0.000 0.206 94 K C 2.070 178.784 176.600 0.190 0.000 1.050 94 K CA 1.321 57.681 56.287 0.122 0.000 0.935 94 K CB -0.334 32.234 32.500 0.114 0.000 0.715 94 K HN 0.383 nan 8.250 nan 0.000 0.439 95 F N 1.162 121.188 119.950 0.125 0.000 2.134 95 F HA -0.201 4.326 4.527 -0.000 0.000 0.299 95 F C 1.787 177.741 175.800 0.256 0.000 1.097 95 F CA 1.251 59.378 58.000 0.212 0.000 1.264 95 F CB -0.247 38.853 39.000 0.167 0.000 1.001 95 F HN -0.196 nan 8.300 nan 0.000 0.479 96 V N -0.356 119.722 119.914 0.273 0.000 2.295 96 V HA -0.329 3.791 4.120 -0.000 0.000 0.246 96 V C 2.355 178.504 176.094 0.090 0.000 1.049 96 V CA 2.378 64.787 62.300 0.181 0.000 1.024 96 V CB -1.227 30.720 31.823 0.206 0.000 0.648 96 V HN 0.405 nan 8.190 nan 0.000 0.447 97 T N -0.230 114.348 114.554 0.040 0.000 2.607 97 T HA -0.246 4.104 4.350 -0.000 0.000 0.267 97 T C 1.711 176.369 174.700 -0.070 0.000 1.049 97 T CA 1.994 64.065 62.100 -0.048 0.000 1.162 97 T CB -0.473 68.360 68.868 -0.059 0.000 0.863 97 T HN 0.467 nan 8.240 nan 0.000 0.424 98 D N -0.280 120.066 120.400 -0.089 0.000 2.149 98 D HA -0.072 4.568 4.640 -0.000 0.000 0.198 98 D C 0.816 176.900 176.300 -0.360 0.000 0.990 98 D CA 0.916 54.778 54.000 -0.231 0.000 0.839 98 D CB -0.173 40.476 40.800 -0.253 0.000 0.948 98 D HN 0.581 nan 8.370 nan 0.000 0.460 99 W N 0.395 121.537 121.300 -0.263 0.000 3.086 99 W HA 0.131 4.791 4.660 -0.000 0.000 0.436 99 W C 0.283 176.751 176.519 -0.085 0.000 0.939 99 W CA -0.786 56.418 57.345 -0.235 0.000 2.108 99 W CB -0.621 28.567 29.460 -0.454 0.000 1.093 99 W HN -0.063 nan 8.180 nan 0.000 0.783 100 H N -0.019 119.029 119.070 -0.037 0.000 2.964 100 H HA -0.037 4.519 4.556 -0.000 0.000 0.328 100 H C 1.013 176.328 175.328 -0.022 0.000 1.030 100 H CA 1.568 57.556 56.048 -0.101 0.000 1.445 100 H CB 0.205 29.782 29.762 -0.309 0.000 1.449 100 H HN 0.401 nan 8.280 nan 0.000 0.581 101 H N 1.841 120.649 119.070 -0.437 0.000 3.415 101 H HA -0.190 4.366 4.556 -0.000 0.000 0.213 101 H C 0.548 175.938 175.328 0.103 0.000 1.091 101 H CA 1.128 56.993 56.048 -0.305 0.000 1.182 101 H CB -0.435 29.109 29.762 -0.363 0.000 1.160 101 H HN 0.691 nan 8.280 nan 0.000 0.319 102 K N 0.248 120.825 120.400 0.296 0.000 2.477 102 K HA 0.276 4.596 4.320 -0.000 0.000 0.208 102 K C -0.485 176.262 176.600 0.244 0.000 1.117 102 K CA 0.130 56.604 56.287 0.312 0.000 1.039 102 K CB 1.323 34.049 32.500 0.378 0.000 0.937 102 K HN 0.075 nan 8.250 nan 0.000 0.570 103 I N 2.309 123.015 120.570 0.228 0.000 2.433 103 I HA 0.401 4.571 4.170 -0.000 0.000 0.292 103 I C -0.084 176.082 176.117 0.082 0.000 1.001 103 I CA -1.024 60.337 61.300 0.102 0.000 1.119 103 I CB 1.433 39.494 38.000 0.101 0.000 1.289 103 I HN -0.022 nan 8.210 nan 0.000 0.438 104 I N 1.836 122.383 120.570 -0.038 0.000 3.108 104 I HA 0.782 4.951 4.170 -0.000 0.000 0.312 104 I C -1.150 174.864 176.117 -0.172 0.000 1.095 104 I CA -0.770 60.416 61.300 -0.190 0.000 1.000 104 I CB 2.421 40.253 38.000 -0.281 0.000 1.229 104 I HN 0.612 nan 8.210 nan 0.000 0.454 105 N N 1.828 120.294 118.700 -0.390 0.000 2.331 105 N HA 0.568 5.308 4.740 -0.000 0.000 0.280 105 N C -1.953 173.300 175.510 -0.428 0.000 1.155 105 N CA -0.540 52.322 53.050 -0.313 0.000 0.822 105 N CB 2.457 40.741 38.487 -0.339 0.000 1.619 105 N HN 0.796 nan 8.380 nan 0.000 0.476 106 I N 1.907 122.305 120.570 -0.286 0.000 2.354 106 I HA 0.418 4.588 4.170 -0.000 0.000 0.292 106 I C -1.077 175.063 176.117 0.037 0.000 0.989 106 I CA -0.280 60.857 61.300 -0.273 0.000 1.188 106 I CB 0.749 38.489 38.000 -0.434 0.000 1.342 106 I HN 0.722 nan 8.210 nan 0.000 0.457 107 H N 7.954 127.034 119.070 0.016 0.000 2.589 107 H HA 0.584 5.140 4.556 -0.000 0.000 0.351 107 H C -2.489 172.865 175.328 0.043 0.000 1.074 107 H CA -2.155 53.939 56.048 0.076 0.000 1.203 107 H CB 2.300 32.150 29.762 0.148 0.000 1.558 107 H HN 0.323 nan 8.280 nan 0.000 0.522 108 P HA 0.120 nan 4.420 nan 0.000 0.214 108 P C -1.167 176.061 177.300 -0.120 0.000 1.807 108 P CA -0.002 62.974 63.100 -0.207 0.000 0.921 108 P CB -0.248 31.331 31.700 -0.202 0.000 1.835 109 S N -0.127 115.606 115.700 0.054 0.000 2.615 109 S HA 0.402 4.872 4.470 -0.000 0.000 0.269 109 S C -0.852 173.853 174.600 0.175 0.000 1.161 109 S CA -0.926 57.384 58.200 0.182 0.000 0.817 109 S CB 0.724 64.127 63.200 0.340 0.000 1.131 109 S HN -0.011 nan 8.310 nan 0.000 0.467 110 L N 2.309 123.615 121.223 0.138 0.000 2.404 110 L HA 0.326 4.666 4.340 -0.000 0.000 0.277 110 L C -0.155 176.729 176.870 0.024 0.000 1.184 110 L CA -0.446 54.432 54.840 0.064 0.000 1.013 110 L CB -0.359 41.727 42.059 0.045 0.000 1.318 110 L HN 0.539 nan 8.230 nan 0.000 0.435 111 L N 5.166 126.395 121.223 0.010 0.000 2.499 111 L HA 0.042 4.382 4.340 -0.000 0.000 0.281 111 L C -0.751 176.067 176.870 -0.088 0.000 1.234 111 L CA -0.915 53.882 54.840 -0.072 0.000 0.839 111 L CB 0.398 42.366 42.059 -0.152 0.000 1.104 111 L HN 0.406 nan 8.230 nan 0.000 0.500 112 P HA 0.000 nan 4.420 nan 0.000 0.249 112 P C 0.183 177.382 177.300 -0.168 0.000 1.229 112 P CA 0.029 63.045 63.100 -0.139 0.000 0.788 112 P CB 0.156 31.785 31.700 -0.118 0.000 1.072 113 S N 0.227 115.792 115.700 -0.226 0.000 2.576 113 S HA 0.229 4.699 4.470 -0.000 0.000 0.276 113 S C 0.031 174.461 174.600 -0.283 0.000 1.339 113 S CA -0.413 57.507 58.200 -0.468 0.000 1.039 113 S CB -0.630 62.092 63.200 -0.796 0.000 0.902 113 S HN 0.054 nan 8.310 nan 0.000 0.516 114 F N -1.170 118.806 119.950 0.043 0.000 2.797 114 F HA -0.141 4.386 4.527 -0.000 0.000 0.273 114 F C 0.490 176.378 175.800 0.147 0.000 1.020 114 F CA 0.192 58.241 58.000 0.082 0.000 0.961 114 F CB -2.299 36.753 39.000 0.087 0.000 1.020 114 F HN 0.660 nan 8.300 nan 0.000 0.840 115 K N 0.594 121.096 120.400 0.171 0.000 2.202 115 K HA 0.580 4.900 4.320 -0.000 0.000 0.264 115 K C 1.062 177.765 176.600 0.171 0.000 1.010 115 K CA 0.269 56.594 56.287 0.064 0.000 0.940 115 K CB 0.840 33.315 32.500 -0.043 0.000 0.983 115 K HN 0.710 nan 8.250 nan 0.000 0.475 116 G N 0.734 109.654 108.800 0.200 0.000 2.548 116 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.208 116 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.208 116 G C -0.715 174.318 174.900 0.221 0.000 1.308 116 G CA -0.962 44.252 45.100 0.190 0.000 0.924 116 G HN 0.446 nan 8.290 nan 0.000 0.540 117 L N 0.929 122.227 121.223 0.126 0.000 2.461 117 L HA 0.317 4.657 4.340 -0.000 0.000 0.272 117 L C 1.017 177.918 176.870 0.051 0.000 1.197 117 L CA 0.203 55.089 54.840 0.077 0.000 0.836 117 L CB 0.234 42.321 42.059 0.047 0.000 1.105 117 L HN 0.740 nan 8.230 nan 0.000 0.477 118 N N 1.062 119.768 118.700 0.010 0.000 2.758 118 N HA -0.214 4.526 4.740 -0.000 0.000 0.248 118 N C 0.870 176.360 175.510 -0.034 0.000 1.076 118 N CA 0.848 53.886 53.050 -0.020 0.000 0.696 118 N CB -0.866 37.612 38.487 -0.014 0.000 0.979 118 N HN 0.851 nan 8.380 nan 0.000 0.550 119 A N -0.017 122.779 122.820 -0.040 0.000 1.948 119 A HA -0.263 4.057 4.320 -0.000 0.000 0.220 119 A C 2.116 179.636 177.584 -0.106 0.000 1.177 119 A CA 2.052 54.076 52.037 -0.023 0.000 0.636 119 A CB -0.197 18.750 19.000 -0.087 0.000 0.815 119 A HN 0.536 nan 8.150 nan 0.000 0.449 120 Q N -0.641 119.096 119.800 -0.105 0.000 2.079 120 Q HA -0.124 4.216 4.340 -0.000 0.000 0.200 120 Q C 2.016 177.956 176.000 -0.100 0.000 0.974 120 Q CA 1.562 57.305 55.803 -0.101 0.000 0.840 120 Q CB -0.265 28.419 28.738 -0.089 0.000 0.898 120 Q HN 0.885 nan 8.270 nan 0.000 0.430 121 E N 0.939 121.086 120.200 -0.089 0.000 2.085 121 E HA -0.277 4.073 4.350 -0.000 0.000 0.194 121 E C 1.919 178.465 176.600 -0.091 0.000 0.994 121 E CA 1.238 57.608 56.400 -0.051 0.000 0.801 121 E CB 0.043 29.718 29.700 -0.041 0.000 0.743 121 E HN 0.418 nan 8.360 nan 0.000 0.453 122 Q N -0.056 119.619 119.800 -0.209 0.000 2.084 122 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 122 Q C 2.257 177.814 176.000 -0.737 0.000 0.978 122 Q CA 1.448 57.026 55.803 -0.375 0.000 0.844 122 Q CB -0.171 28.348 28.738 -0.365 0.000 0.898 122 Q HN 0.413 nan 8.270 nan 0.000 0.426 123 A N 0.205 122.486 122.820 -0.898 0.000 1.873 123 A HA -0.220 4.100 4.320 -0.000 0.000 0.215 123 A C 1.901 179.319 177.584 -0.276 0.000 1.186 123 A CA 1.300 52.848 52.037 -0.816 0.000 0.616 123 A CB -0.919 17.851 19.000 -0.383 0.000 0.823 123 A HN 0.478 nan 8.150 nan 0.000 0.442 124 Y N 0.973 121.124 120.300 -0.248 0.000 2.081 124 Y HA -0.250 4.300 4.550 -0.000 0.000 0.280 124 Y C 2.726 178.557 175.900 -0.115 0.000 1.163 124 Y CA 3.270 61.288 58.100 -0.137 0.000 1.135 124 Y CB -0.578 37.816 38.460 -0.109 0.000 0.970 124 Y HN 0.318 nan 8.280 nan 0.000 0.498 125 K N 0.090 120.412 120.400 -0.130 0.000 2.365 125 K HA 0.305 4.625 4.320 -0.000 0.000 0.199 125 K C 2.052 178.563 176.600 -0.149 0.000 1.045 125 K CA 1.082 57.269 56.287 -0.166 0.000 0.962 125 K CB -1.277 31.195 32.500 -0.047 0.000 0.759 125 K HN 0.591 nan 8.250 nan 0.000 0.469 126 A N -0.419 122.317 122.820 -0.141 0.000 2.167 126 A HA 0.427 4.747 4.320 -0.000 0.000 0.214 126 A C 2.110 179.678 177.584 -0.027 0.000 1.151 126 A CA 1.130 53.153 52.037 -0.023 0.000 0.735 126 A CB -0.562 18.514 19.000 0.128 0.000 0.802 126 A HN 1.536 nan 8.150 nan 0.000 0.467 127 G N -0.393 108.341 108.800 -0.109 0.000 2.160 127 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.251 127 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.251 127 G C 0.416 175.301 174.900 -0.024 0.000 1.008 127 G CA 0.545 45.584 45.100 -0.102 0.000 0.724 127 G HN 1.699 nan 8.290 nan 0.000 0.514 128 V N -2.927 117.004 119.914 0.029 0.000 2.999 128 V HA 0.628 4.748 4.120 -0.000 0.000 0.307 128 V C 1.303 177.424 176.094 0.045 0.000 1.084 128 V CA 0.581 62.926 62.300 0.075 0.000 1.155 128 V CB 1.057 32.978 31.823 0.164 0.000 0.975 128 V HN 0.067 nan 8.190 nan 0.000 0.490 129 K N 1.957 122.386 120.400 0.048 0.000 2.354 129 K HA 0.503 4.823 4.320 -0.000 0.000 0.194 129 K C -0.111 176.521 176.600 0.055 0.000 1.038 129 K CA 0.332 56.643 56.287 0.040 0.000 1.052 129 K CB 0.146 32.663 32.500 0.029 0.000 0.861 129 K HN 0.660 nan 8.250 nan 0.000 0.535 130 I N 0.079 120.692 120.570 0.071 0.000 2.582 130 I HA 0.548 4.718 4.170 -0.000 0.000 0.292 130 I C -0.421 175.752 176.117 0.095 0.000 1.066 130 I CA -1.086 60.262 61.300 0.080 0.000 1.053 130 I CB 1.555 39.605 38.000 0.083 0.000 1.241 130 I HN -0.100 nan 8.210 nan 0.000 0.421 131 A N 3.424 126.295 122.820 0.085 0.000 2.507 131 A HA 1.076 5.396 4.320 -0.000 0.000 0.284 131 A C -0.232 177.390 177.584 0.063 0.000 1.281 131 A CA -0.141 51.951 52.037 0.091 0.000 0.744 131 A CB 1.973 21.018 19.000 0.076 0.000 1.332 131 A HN 1.072 nan 8.150 nan 0.000 0.454 132 G N -2.435 106.397 108.800 0.053 0.000 2.323 132 G HA2 0.563 4.523 3.960 -0.000 0.000 0.291 132 G HA3 0.563 4.523 3.960 -0.000 0.000 0.291 132 G C -0.624 174.288 174.900 0.019 0.000 1.278 132 G CA 0.238 45.352 45.100 0.023 0.000 0.860 132 G HN 2.266 nan 8.290 nan 0.000 0.504 133 C N -1.830 117.471 119.300 0.002 0.000 2.913 133 C HA 0.996 5.456 4.460 -0.000 0.000 0.322 133 C C -0.085 174.914 174.990 0.015 0.000 1.292 133 C CA -0.720 58.304 59.018 0.010 0.000 1.649 133 C CB 1.239 28.967 27.740 -0.020 0.000 2.139 133 C HN 1.029 nan 8.230 nan 0.000 0.475 134 T N 2.135 116.719 114.554 0.049 0.000 2.937 134 T HA 0.512 4.862 4.350 -0.000 0.000 0.297 134 T C -1.008 173.722 174.700 0.049 0.000 0.991 134 T CA -0.144 61.985 62.100 0.049 0.000 0.990 134 T CB 1.249 70.160 68.868 0.072 0.000 0.991 134 T HN 0.791 nan 8.240 nan 0.000 0.440 135 L N 5.457 126.648 121.223 -0.052 0.000 2.276 135 L HA 0.649 4.988 4.340 -0.000 0.000 0.286 135 L C -0.317 176.505 176.870 -0.080 0.000 1.061 135 L CA 0.166 54.903 54.840 -0.171 0.000 0.807 135 L CB -0.143 41.758 42.059 -0.264 0.000 1.177 135 L HN 0.894 nan 8.230 nan 0.000 0.429 136 H N 1.676 120.621 119.070 -0.209 0.000 2.980 136 H HA 0.508 5.064 4.556 -0.000 0.000 0.367 136 H C -1.498 173.708 175.328 -0.204 0.000 1.206 136 H CA -0.995 54.945 56.048 -0.180 0.000 1.126 136 H CB 0.447 30.143 29.762 -0.109 0.000 1.838 136 H HN 0.426 nan 8.280 nan 0.000 0.552 137 Y N 0.855 121.118 120.300 -0.061 0.000 2.411 137 Y HA 0.292 4.842 4.550 -0.000 0.000 0.333 137 Y C 0.237 176.155 175.900 0.028 0.000 1.186 137 Y CA -0.355 57.706 58.100 -0.065 0.000 1.381 137 Y CB 1.014 39.431 38.460 -0.073 0.000 1.273 137 Y HN 0.417 nan 8.280 nan 0.000 0.546 138 V N 5.392 125.461 119.914 0.258 0.000 2.389 138 V HA 0.086 4.206 4.120 -0.000 0.000 0.264 138 V C -0.331 176.083 176.094 0.533 0.000 1.049 138 V CA -0.501 61.985 62.300 0.310 0.000 0.932 138 V CB -0.657 31.289 31.823 0.205 0.000 1.011 138 V HN 0.570 nan 8.190 nan 0.000 0.475 139 Y N 2.349 122.789 120.300 0.233 0.000 2.719 139 Y HA 0.335 4.884 4.550 -0.000 0.000 0.335 139 Y C 1.465 177.459 175.900 0.156 0.000 1.198 139 Y CA -1.466 56.754 58.100 0.199 0.000 1.274 139 Y CB 0.840 39.408 38.460 0.180 0.000 1.500 139 Y HN 0.470 nan 8.280 nan 0.000 0.616 140 Q N -0.263 119.690 119.800 0.255 0.000 2.187 140 Q HA -0.028 4.312 4.340 -0.000 0.000 0.199 140 Q C -0.350 175.737 176.000 0.145 0.000 0.957 140 Q CA 0.704 56.601 55.803 0.157 0.000 0.857 140 Q CB 0.204 28.989 28.738 0.079 0.000 0.929 140 Q HN 0.516 nan 8.270 nan 0.000 0.453 141 E N 1.242 121.533 120.200 0.152 0.000 2.290 141 E HA 0.056 4.406 4.350 -0.000 0.000 0.277 141 E C -0.893 175.768 176.600 0.102 0.000 1.035 141 E CA -0.408 56.055 56.400 0.104 0.000 0.873 141 E CB 0.735 30.484 29.700 0.082 0.000 1.029 141 E HN 0.046 nan 8.360 nan 0.000 0.419 142 L N 5.058 126.329 121.223 0.081 0.000 2.578 142 L HA -0.107 4.233 4.340 -0.000 0.000 0.279 142 L C -0.123 176.746 176.870 -0.001 0.000 1.227 142 L CA 0.773 55.657 54.840 0.073 0.000 0.900 142 L CB 0.014 42.113 42.059 0.066 0.000 1.144 142 L HN 0.608 nan 8.230 nan 0.000 0.496 143 D N 2.332 122.719 120.400 -0.022 0.000 2.983 143 D HA -0.255 4.385 4.640 -0.000 0.000 0.225 143 D C 0.639 176.719 176.300 -0.366 0.000 1.174 143 D CA 1.271 55.094 54.000 -0.295 0.000 0.831 143 D CB -1.206 39.355 40.800 -0.399 0.000 1.104 143 D HN 0.770 nan 8.370 nan 0.000 0.421 144 A N -0.577 122.137 122.820 -0.178 0.000 2.508 144 A HA 0.551 4.871 4.320 -0.000 0.000 0.250 144 A C 1.406 178.930 177.584 -0.100 0.000 1.208 144 A CA 0.566 52.522 52.037 -0.135 0.000 0.960 144 A CB 0.475 19.449 19.000 -0.043 0.000 1.099 144 A HN 0.308 nan 8.150 nan 0.000 0.542 145 G N 0.811 109.568 108.800 -0.073 0.000 2.699 145 G HA2 0.412 4.372 3.960 -0.000 0.000 0.246 145 G HA3 0.412 4.372 3.960 -0.000 0.000 0.246 145 G C -2.712 172.042 174.900 -0.244 0.000 1.219 145 G CA -0.753 44.192 45.100 -0.258 0.000 0.866 145 G HN 0.140 nan 8.290 nan 0.000 0.572 146 P HA 0.113 nan 4.420 nan 0.000 0.268 146 P C 0.005 177.323 177.300 0.031 0.000 1.205 146 P CA 0.093 63.119 63.100 -0.123 0.000 0.771 146 P CB 0.623 32.256 31.700 -0.113 0.000 0.858 147 I N 3.604 124.183 120.570 0.016 0.000 2.441 147 I HA 0.095 4.265 4.170 -0.000 0.000 0.287 147 I C 1.599 177.736 176.117 0.034 0.000 1.049 147 I CA 0.146 61.463 61.300 0.028 0.000 1.381 147 I CB 0.626 38.623 38.000 -0.005 0.000 1.409 147 I HN 0.382 nan 8.210 nan 0.000 0.523 148 I N 5.026 125.592 120.570 -0.006 0.000 2.685 148 I HA 0.143 4.313 4.170 -0.000 0.000 0.251 148 I C 0.612 176.707 176.117 -0.037 0.000 1.102 148 I CA 0.802 62.078 61.300 -0.039 0.000 1.442 148 I CB 0.288 38.192 38.000 -0.160 0.000 1.194 148 I HN 0.458 nan 8.210 nan 0.000 0.448 149 M N 0.153 119.721 119.600 -0.053 0.000 2.501 149 M HA 0.406 4.886 4.480 -0.000 0.000 0.293 149 M C -1.553 174.724 176.300 -0.039 0.000 1.192 149 M CA -0.394 54.877 55.300 -0.048 0.000 0.886 149 M CB 3.090 35.648 32.600 -0.069 0.000 1.710 149 M HN 0.003 nan 8.290 nan 0.000 0.457 150 Q N 0.964 120.745 119.800 -0.032 0.000 2.359 150 Q HA 0.798 5.138 4.340 -0.000 0.000 0.274 150 Q C -1.463 174.487 176.000 -0.085 0.000 1.074 150 Q CA -0.784 54.993 55.803 -0.044 0.000 0.810 150 Q CB 3.065 31.784 28.738 -0.032 0.000 1.342 150 Q HN 0.770 nan 8.270 nan 0.000 0.427 151 A N 1.066 123.833 122.820 -0.089 0.000 2.356 151 A HA 0.890 5.210 4.320 -0.000 0.000 0.310 151 A C -1.213 176.306 177.584 -0.109 0.000 1.075 151 A CA -0.416 51.548 52.037 -0.121 0.000 0.746 151 A CB 1.392 20.352 19.000 -0.067 0.000 1.221 151 A HN 0.690 nan 8.150 nan 0.000 0.443 152 A N 1.324 124.049 122.820 -0.159 0.000 2.320 152 A HA 0.841 5.161 4.320 -0.000 0.000 0.334 152 A C -0.771 176.834 177.584 0.035 0.000 1.147 152 A CA -0.581 51.428 52.037 -0.047 0.000 0.820 152 A CB 1.333 20.320 19.000 -0.021 0.000 1.218 152 A HN 1.382 nan 8.150 nan 0.000 0.482 153 V N 2.627 122.575 119.914 0.058 0.000 2.932 153 V HA 0.517 4.637 4.120 -0.000 0.000 0.307 153 V C -2.460 173.674 176.094 0.068 0.000 1.147 153 V CA -1.323 61.013 62.300 0.059 0.000 0.951 153 V CB 2.678 34.519 31.823 0.030 0.000 1.031 153 V HN 0.892 nan 8.190 nan 0.000 0.426 154 P HA 0.363 nan 4.420 nan 0.000 0.276 154 P C -1.144 176.187 177.300 0.052 0.000 1.252 154 P CA -0.278 62.858 63.100 0.059 0.000 0.802 154 P CB 1.495 33.227 31.700 0.052 0.000 1.035 155 V N 2.696 122.642 119.914 0.053 0.000 2.357 155 V HA 0.272 4.392 4.120 -0.000 0.000 0.284 155 V C 0.565 176.690 176.094 0.051 0.000 1.018 155 V CA -0.527 61.808 62.300 0.059 0.000 0.841 155 V CB 0.857 32.718 31.823 0.064 0.000 0.991 155 V HN 0.376 nan 8.190 nan 0.000 0.437 156 L N 3.916 125.171 121.223 0.052 0.000 2.399 156 L HA 0.550 4.890 4.340 -0.000 0.000 0.265 156 L C 2.034 178.932 176.870 0.047 0.000 1.089 156 L CA -0.115 54.750 54.840 0.042 0.000 0.802 156 L CB 0.798 42.878 42.059 0.035 0.000 1.180 156 L HN 0.779 nan 8.230 nan 0.000 0.454 157 R N 1.516 122.036 120.500 0.034 0.000 2.096 157 R HA -0.157 4.183 4.340 -0.000 0.000 0.240 157 R C 1.869 178.196 176.300 0.045 0.000 1.139 157 R CA 2.077 58.196 56.100 0.031 0.000 0.952 157 R CB -1.981 28.331 30.300 0.020 0.000 0.854 157 R HN 0.842 nan 8.270 nan 0.000 0.436 158 E N 1.756 121.980 120.200 0.040 0.000 2.511 158 E HA 0.054 4.403 4.350 -0.000 0.000 0.196 158 E C 0.333 176.964 176.600 0.052 0.000 1.066 158 E CA 0.276 56.700 56.400 0.040 0.000 0.871 158 E CB -0.336 29.379 29.700 0.024 0.000 0.863 158 E HN 0.696 nan 8.360 nan 0.000 0.520 159 D N 1.140 121.587 120.400 0.077 0.000 2.372 159 D HA 0.205 4.844 4.640 -0.000 0.000 0.243 159 D C 0.695 177.047 176.300 0.086 0.000 1.121 159 D CA 0.740 54.783 54.000 0.072 0.000 0.898 159 D CB 1.510 42.371 40.800 0.102 0.000 1.202 159 D HN 0.458 nan 8.370 nan 0.000 0.428 160 T N -2.070 112.426 114.554 -0.097 0.000 2.948 160 T HA 0.574 4.924 4.350 -0.000 0.000 0.285 160 T C 1.302 175.590 174.700 -0.685 0.000 1.019 160 T CA -0.354 61.516 62.100 -0.384 0.000 1.013 160 T CB 1.566 70.282 68.868 -0.252 0.000 1.117 160 T HN 0.200 nan 8.240 nan 0.000 0.533 161 A N 1.015 123.135 122.820 -1.167 0.000 1.927 161 A HA -0.161 4.159 4.320 -0.000 0.000 0.220 161 A C 2.219 179.601 177.584 -0.335 0.000 1.185 161 A CA 1.928 53.513 52.037 -0.755 0.000 0.639 161 A CB -0.879 17.787 19.000 -0.557 0.000 0.820 161 A HN 0.940 nan 8.150 nan 0.000 0.451 162 E N -0.467 119.575 120.200 -0.263 0.000 2.230 162 E HA -0.071 4.279 4.350 -0.000 0.000 0.192 162 E C 2.048 178.577 176.600 -0.119 0.000 0.987 162 E CA 1.054 57.361 56.400 -0.154 0.000 0.841 162 E CB -0.870 28.759 29.700 -0.118 0.000 0.783 162 E HN 0.482 nan 8.360 nan 0.000 0.481 163 S N 0.982 116.606 115.700 -0.126 0.000 2.368 163 S HA -0.130 4.340 4.470 -0.000 0.000 0.225 163 S C 1.933 176.495 174.600 -0.064 0.000 1.030 163 S CA 0.999 59.152 58.200 -0.079 0.000 0.999 163 S CB -0.214 62.946 63.200 -0.066 0.000 0.844 163 S HN 0.251 nan 8.310 nan 0.000 0.459 164 L N 1.923 123.101 121.223 -0.075 0.000 2.056 164 L HA 0.165 4.505 4.340 -0.000 0.000 0.207 164 L C 2.456 179.295 176.870 -0.053 0.000 1.078 164 L CA 2.147 56.962 54.840 -0.041 0.000 0.749 164 L CB -1.301 40.748 42.059 -0.015 0.000 0.901 164 L HN 0.293 nan 8.230 nan 0.000 0.433 165 A N -1.176 121.597 122.820 -0.078 0.000 1.948 165 A HA -0.232 4.088 4.320 -0.000 0.000 0.220 165 A C 2.396 179.935 177.584 -0.075 0.000 1.177 165 A CA 2.168 54.159 52.037 -0.077 0.000 0.636 165 A CB -1.051 17.897 19.000 -0.086 0.000 0.815 165 A HN 0.566 nan 8.150 nan 0.000 0.449 166 S N -1.170 114.489 115.700 -0.069 0.000 2.368 166 S HA -0.148 4.322 4.470 -0.000 0.000 0.225 166 S C 2.089 176.646 174.600 -0.072 0.000 1.030 166 S CA 1.389 59.548 58.200 -0.067 0.000 0.999 166 S CB -0.277 62.893 63.200 -0.049 0.000 0.844 166 S HN 0.666 nan 8.310 nan 0.000 0.459 167 R N 0.694 121.162 120.500 -0.052 0.000 2.073 167 R HA 0.073 4.413 4.340 -0.000 0.000 0.229 167 R C 2.159 178.428 176.300 -0.052 0.000 1.120 167 R CA 0.971 57.047 56.100 -0.040 0.000 0.967 167 R CB -0.288 30.003 30.300 -0.016 0.000 0.862 167 R HN 0.366 nan 8.270 nan 0.000 0.436 168 I N 0.920 121.458 120.570 -0.054 0.000 2.099 168 I HA -0.342 3.828 4.170 -0.000 0.000 0.239 168 I C 2.491 178.547 176.117 -0.102 0.000 1.066 168 I CA 1.236 62.501 61.300 -0.059 0.000 1.324 168 I CB -0.409 37.560 38.000 -0.052 0.000 1.037 168 I HN 0.272 nan 8.210 nan 0.000 0.401 169 L N 1.010 122.152 121.223 -0.135 0.000 2.051 169 L HA -0.298 4.042 4.340 -0.000 0.000 0.214 169 L C 2.716 179.326 176.870 -0.433 0.000 1.076 169 L CA 1.998 56.696 54.840 -0.236 0.000 0.758 169 L CB -0.355 41.581 42.059 -0.205 0.000 0.890 169 L HN 0.272 nan 8.230 nan 0.000 0.433 170 A N -0.491 122.148 122.820 -0.301 0.000 1.940 170 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 170 A C 2.418 179.922 177.584 -0.133 0.000 1.176 170 A CA 1.788 53.680 52.037 -0.241 0.000 0.631 170 A CB -0.989 17.958 19.000 -0.088 0.000 0.814 170 A HN 0.616 nan 8.150 nan 0.000 0.446 171 A N -0.282 122.482 122.820 -0.092 0.000 1.930 171 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 171 A C 1.886 179.455 177.584 -0.025 0.000 1.175 171 A CA 1.511 53.525 52.037 -0.039 0.000 0.627 171 A CB -0.488 18.493 19.000 -0.031 0.000 0.815 171 A HN 0.639 nan 8.150 nan 0.000 0.443 172 E N -0.781 119.385 120.200 -0.056 0.000 2.110 172 E HA -0.220 4.129 4.350 -0.000 0.000 0.193 172 E C 1.697 178.380 176.600 0.139 0.000 0.988 172 E CA 1.305 57.713 56.400 0.014 0.000 0.804 172 E CB -0.365 29.338 29.700 0.004 0.000 0.745 172 E HN 0.850 nan 8.360 nan 0.000 0.458 173 H N -0.562 118.534 119.070 0.043 0.000 2.456 173 H HA -0.074 4.482 4.556 -0.000 0.000 0.296 173 H C 2.025 177.359 175.328 0.009 0.000 1.079 173 H CA 0.665 56.728 56.048 0.026 0.000 1.322 173 H CB 0.390 30.153 29.762 0.002 0.000 1.388 173 H HN 0.003 nan 8.280 nan 0.000 0.538 174 V N -0.637 119.356 119.914 0.132 0.000 2.500 174 V HA -0.201 3.919 4.120 -0.000 0.000 0.243 174 V C 2.551 178.678 176.094 0.056 0.000 1.039 174 V CA 1.058 63.396 62.300 0.063 0.000 1.053 174 V CB -0.101 31.746 31.823 0.040 0.000 0.695 174 V HN 0.578 nan 8.190 nan 0.000 0.463 175 C N -0.732 118.603 119.300 0.059 0.000 2.432 175 C HA -0.183 4.277 4.460 -0.000 0.000 0.277 175 C C 2.666 177.706 174.990 0.083 0.000 1.249 175 C CA 1.034 60.072 59.018 0.034 0.000 1.725 175 C CB -0.812 26.923 27.740 -0.008 0.000 2.028 175 C HN 0.640 nan 8.230 nan 0.000 0.477 176 Y N 2.001 122.311 120.300 0.016 0.000 2.163 176 Y HA 0.064 4.614 4.550 -0.000 0.000 0.288 176 Y C -0.365 175.566 175.900 0.051 0.000 1.136 176 Y CA 1.405 59.518 58.100 0.022 0.000 1.147 176 Y CB -1.709 36.772 38.460 0.034 0.000 0.987 176 Y HN 0.334 nan 8.280 nan 0.000 0.509 177 P HA -0.152 nan 4.420 nan 0.000 0.215 177 P C 1.535 178.944 177.300 0.182 0.000 1.157 177 P CA 2.082 65.271 63.100 0.148 0.000 0.859 177 P CB -0.087 31.505 31.700 -0.179 0.000 0.786 178 K N -0.147 120.304 120.400 0.085 0.000 2.089 178 K HA -0.171 4.149 4.320 -0.000 0.000 0.210 178 K C 2.186 178.834 176.600 0.081 0.000 1.048 178 K CA 2.092 58.417 56.287 0.063 0.000 0.926 178 K CB -1.114 31.397 32.500 0.018 0.000 0.714 178 K HN 0.087 nan 8.250 nan 0.000 0.448 179 G N 0.139 108.990 108.800 0.085 0.000 2.418 179 G HA2 -0.201 3.758 3.960 -0.000 0.000 0.217 179 G HA3 -0.201 3.758 3.960 -0.000 0.000 0.217 179 G C 1.467 176.412 174.900 0.076 0.000 1.158 179 G CA 0.946 46.075 45.100 0.048 0.000 0.771 179 G HN 0.224 nan 8.290 nan 0.000 0.545 180 V N 0.541 120.554 119.914 0.166 0.000 2.358 180 V HA -0.115 4.005 4.120 -0.000 0.000 0.246 180 V C 2.688 178.829 176.094 0.078 0.000 1.047 180 V CA 2.108 64.477 62.300 0.114 0.000 1.035 180 V CB -0.476 31.427 31.823 0.135 0.000 0.658 180 V HN 0.301 nan 8.190 nan 0.000 0.452 181 K N -0.151 120.370 120.400 0.202 0.000 2.059 181 K HA -0.221 4.099 4.320 -0.000 0.000 0.212 181 K C 2.035 178.675 176.600 0.066 0.000 1.050 181 K CA 1.800 58.185 56.287 0.163 0.000 0.927 181 K CB -0.340 32.270 32.500 0.184 0.000 0.714 181 K HN 0.364 nan 8.250 nan 0.000 0.447 182 L N 0.233 121.486 121.223 0.049 0.000 2.109 182 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 182 L C 2.248 179.126 176.870 0.013 0.000 1.086 182 L CA 0.907 55.760 54.840 0.021 0.000 0.760 182 L CB -0.313 41.750 42.059 0.006 0.000 0.910 182 L HN 0.215 nan 8.230 nan 0.000 0.437 183 I N 0.069 120.645 120.570 0.010 0.000 2.179 183 I HA -0.277 3.893 4.170 -0.000 0.000 0.242 183 I C 2.789 178.905 176.117 -0.001 0.000 1.088 183 I CA 1.187 62.492 61.300 0.009 0.000 1.357 183 I CB -0.447 37.555 38.000 0.004 0.000 1.051 183 I HN 0.190 nan 8.210 nan 0.000 0.409 184 A N 0.093 122.901 122.820 -0.020 0.000 1.978 184 A HA -0.232 4.088 4.320 -0.000 0.000 0.220 184 A C 2.063 179.640 177.584 -0.013 0.000 1.170 184 A CA 1.482 53.498 52.037 -0.036 0.000 0.636 184 A CB -0.504 18.450 19.000 -0.077 0.000 0.810 184 A HN 0.542 nan 8.150 nan 0.000 0.448 185 Q N -1.257 118.544 119.800 0.001 0.000 2.280 185 Q HA 0.113 4.453 4.340 -0.000 0.000 0.202 185 Q C -0.131 175.872 176.000 0.005 0.000 0.903 185 Q CA 0.279 56.085 55.803 0.006 0.000 0.948 185 Q CB 0.279 29.025 28.738 0.012 0.000 1.058 185 Q HN 0.587 nan 8.270 nan 0.000 0.493 186 D N 0.653 121.056 120.400 0.005 0.000 2.772 186 D HA -0.200 4.440 4.640 -0.000 0.000 0.233 186 D C 0.136 176.439 176.300 0.005 0.000 1.143 186 D CA 1.006 55.010 54.000 0.006 0.000 0.700 186 D CB -0.648 40.154 40.800 0.003 0.000 1.076 186 D HN 0.308 nan 8.370 nan 0.000 0.430 187 K N -0.439 119.965 120.400 0.007 0.000 2.352 187 K HA 0.149 4.469 4.320 -0.000 0.000 0.194 187 K C 0.737 177.341 176.600 0.007 0.000 1.038 187 K CA -0.135 56.155 56.287 0.004 0.000 1.023 187 K CB 0.867 33.368 32.500 0.001 0.000 0.840 187 K HN 0.255 nan 8.250 nan 0.000 0.519 188 I N 2.720 123.300 120.570 0.016 0.000 2.342 188 I HA 0.156 4.326 4.170 -0.000 0.000 0.291 188 I C 0.154 176.284 176.117 0.022 0.000 1.010 188 I CA -0.028 61.290 61.300 0.030 0.000 1.308 188 I CB 0.814 38.849 38.000 0.058 0.000 1.400 188 I HN -0.039 nan 8.210 nan 0.000 0.488 189 K N 6.751 127.155 120.400 0.008 0.000 2.443 189 K HA 0.715 5.035 4.320 -0.000 0.000 0.252 189 K C -0.961 175.614 176.600 -0.042 0.000 0.933 189 K CA -0.643 55.628 56.287 -0.027 0.000 0.792 189 K CB 1.425 33.914 32.500 -0.019 0.000 1.185 189 K HN 0.437 nan 8.250 nan 0.000 0.425 190 L N 0.611 121.765 121.223 -0.115 0.000 2.436 190 L HA 0.606 4.946 4.340 -0.000 0.000 0.265 190 L C 0.268 177.105 176.870 -0.054 0.000 1.168 190 L CA -0.410 54.360 54.840 -0.116 0.000 0.815 190 L CB 1.281 43.194 42.059 -0.245 0.000 1.109 190 L HN 0.783 nan 8.230 nan 0.000 0.462 191 C N -0.540 118.749 119.300 -0.018 0.000 2.719 191 C HA 0.505 4.965 4.460 -0.000 0.000 0.327 191 C C 1.667 176.668 174.990 0.018 0.000 1.238 191 C CA -0.260 58.759 59.018 0.002 0.000 1.727 191 C CB 1.188 28.933 27.740 0.009 0.000 2.256 191 C HN 1.007 nan 8.230 nan 0.000 0.489 192 D N 0.712 121.125 120.400 0.021 0.000 2.182 192 D HA -0.195 4.445 4.640 -0.000 0.000 0.201 192 D C 1.204 177.525 176.300 0.034 0.000 0.986 192 D CA 1.770 55.788 54.000 0.029 0.000 0.847 192 D CB -0.436 40.377 40.800 0.022 0.000 0.942 192 D HN 0.876 nan 8.370 nan 0.000 0.467 193 D N -1.909 118.508 120.400 0.029 0.000 2.363 193 D HA 0.247 4.887 4.640 -0.000 0.000 0.226 193 D C 1.716 178.039 176.300 0.039 0.000 1.020 193 D CA 1.100 55.118 54.000 0.030 0.000 0.892 193 D CB -0.382 40.432 40.800 0.023 0.000 0.900 193 D HN 0.843 nan 8.370 nan 0.000 0.531 194 G N -0.001 108.828 108.800 0.049 0.000 2.179 194 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.260 194 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.260 194 G C 0.495 175.419 174.900 0.039 0.000 0.977 194 G CA 0.712 45.851 45.100 0.065 0.000 0.641 194 G HN 0.838 nan 8.290 nan 0.000 0.533 195 T N -1.964 112.606 114.554 0.027 0.000 2.902 195 T HA 0.714 5.064 4.350 -0.000 0.000 0.280 195 T C 0.062 174.775 174.700 0.021 0.000 0.992 195 T CA -0.265 61.849 62.100 0.022 0.000 1.015 195 T CB 2.597 71.479 68.868 0.023 0.000 1.044 195 T HN 0.778 nan 8.240 nan 0.000 0.520 196 V N 2.673 122.607 119.914 0.033 0.000 2.435 196 V HA 0.523 4.643 4.120 -0.000 0.000 0.290 196 V C -0.474 175.641 176.094 0.035 0.000 1.030 196 V CA -0.732 61.594 62.300 0.044 0.000 0.881 196 V CB 1.434 33.314 31.823 0.095 0.000 0.983 196 V HN 0.881 nan 8.190 nan 0.000 0.445 197 Q N 1.824 121.639 119.800 0.026 0.000 2.423 197 Q HA 0.474 4.814 4.340 -0.000 0.000 0.278 197 Q C -0.893 175.115 176.000 0.012 0.000 1.097 197 Q CA -0.449 55.367 55.803 0.020 0.000 0.809 197 Q CB 2.388 31.137 28.738 0.019 0.000 1.391 197 Q HN 0.801 nan 8.270 nan 0.000 0.428 198 C N 1.630 120.933 119.300 0.005 0.000 2.303 198 C HA 0.500 4.960 4.460 -0.000 0.000 0.326 198 C C 1.649 176.637 174.990 -0.003 0.000 1.285 198 C CA 0.142 59.157 59.018 -0.005 0.000 1.675 198 C CB -0.212 27.513 27.740 -0.025 0.000 2.289 198 C HN 0.952 nan 8.230 nan 0.000 0.512 199 T N 2.491 117.044 114.554 -0.002 0.000 3.100 199 T HA 0.243 4.593 4.350 -0.000 0.000 0.253 199 T C 0.935 175.634 174.700 -0.002 0.000 1.118 199 T CA 0.577 62.677 62.100 0.000 0.000 1.058 199 T CB -0.043 68.826 68.868 0.001 0.000 0.953 199 T HN 0.888 nan 8.240 nan 0.000 0.515 200 G N 0.172 108.968 108.800 -0.007 0.000 2.532 200 G HA2 0.498 4.458 3.960 -0.000 0.000 0.291 200 G HA3 0.498 4.458 3.960 -0.000 0.000 0.291 200 G C 1.021 175.913 174.900 -0.013 0.000 1.349 200 G CA 0.048 45.144 45.100 -0.008 0.000 1.038 200 G HN 0.261 nan 8.290 nan 0.000 0.518 201 E N -0.700 119.492 120.200 -0.014 0.000 2.152 201 E HA 0.018 4.368 4.350 -0.000 0.000 0.192 201 E C 0.855 177.432 176.600 -0.038 0.000 0.983 201 E CA 1.244 57.634 56.400 -0.016 0.000 0.818 201 E CB -0.795 28.899 29.700 -0.009 0.000 0.758 201 E HN 0.667 nan 8.360 nan 0.000 0.467 202 D N 1.327 121.697 120.400 -0.050 0.000 2.488 202 D HA 0.143 4.783 4.640 -0.000 0.000 0.238 202 D C 0.153 176.365 176.300 -0.147 0.000 1.138 202 D CA 0.306 54.254 54.000 -0.087 0.000 0.873 202 D CB 0.691 41.450 40.800 -0.068 0.000 1.183 202 D HN 0.305 nan 8.370 nan 0.000 0.458 203 E N 1.484 121.523 120.200 -0.268 0.000 2.250 203 E HA 0.225 4.575 4.350 -0.000 0.000 0.269 203 E C 0.445 176.760 176.600 -0.475 0.000 1.018 203 E CA -0.533 55.574 56.400 -0.488 0.000 0.873 203 E CB 1.364 30.465 29.700 -0.998 0.000 1.134 203 E HN 0.396 nan 8.360 nan 0.000 0.403 204 L N 1.453 122.438 121.223 -0.397 0.000 2.653 204 L HA 0.181 4.521 4.340 -0.000 0.000 0.232 204 L C -0.003 176.791 176.870 -0.125 0.000 1.169 204 L CA -0.083 54.642 54.840 -0.191 0.000 0.951 204 L CB -0.523 41.502 42.059 -0.055 0.000 1.181 204 L HN 0.320 nan 8.230 nan 0.000 0.460 205 F N -0.887 119.028 119.950 -0.059 0.000 2.561 205 F HA 0.809 5.336 4.527 -0.000 0.000 0.321 205 F C -0.811 174.885 175.800 -0.173 0.000 1.065 205 F CA -1.581 56.328 58.000 -0.152 0.000 0.934 205 F CB 0.956 39.858 39.000 -0.163 0.000 1.215 205 F HN -0.314 nan 8.300 nan 0.000 0.471 206 L N 2.306 123.476 121.223 -0.088 0.000 2.401 206 L HA 0.549 4.889 4.340 -0.000 0.000 0.266 206 L C -1.563 175.109 176.870 -0.329 0.000 0.991 206 L CA -0.605 54.186 54.840 -0.082 0.000 0.818 206 L CB 2.455 44.486 42.059 -0.047 0.000 1.321 206 L HN 0.587 nan 8.230 nan 0.000 0.413 207 F N 1.572 121.599 119.950 0.127 0.000 2.375 207 F HA 0.427 4.954 4.527 -0.000 0.000 0.361 207 F C 0.045 175.879 175.800 0.055 0.000 1.117 207 F CA -0.651 57.397 58.000 0.079 0.000 1.037 207 F CB 1.567 40.608 39.000 0.069 0.000 1.192 207 F HN 0.305 nan 8.300 nan 0.000 0.452 208 Q N 3.413 123.311 119.800 0.162 0.000 2.307 208 Q HA 0.457 4.797 4.340 -0.000 0.000 0.262 208 Q C -0.599 175.461 176.000 0.100 0.000 0.961 208 Q CA -0.483 55.383 55.803 0.105 0.000 0.882 208 Q CB 2.601 31.372 28.738 0.055 0.000 1.264 208 Q HN 0.667 nan 8.270 nan 0.000 0.446 209 E N 0.000 120.249 120.200 0.082 0.000 2.725 209 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 209 E CA 0.000 56.437 56.400 0.061 0.000 0.976 209 E CB 0.000 29.734 29.700 0.056 0.000 0.812 209 E HN 0.000 nan 8.360 nan 0.000 0.440