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 3e0f_1_A DATA FIRST_RESID 8 DATA SEQUENCE EPPAQGWDIH CHTVFSDGTE TPRTLVEQAR KLGLHGVAIA DHDTTAGWDE DATA SEQUENCE ATEASEEIGL PLLLGTEITA VDEDVSVHXL AFQYDPSNEH ISSXFANTRA DATA SEQUENCE ARLRRTKRXV ERLSQDFPIT WDDVLAQVKE GERTTIGRPH IADALVAAGV DATA SEQUENCE YETRSDAFAD AVSAKSKYYI PTPSPSTHEV IAAVKGAGGV VVAAHAGDPQ DATA SEQUENCE RNRRLLSDEQ LDAXIADGLD GLEVWHRGNP PEQRERLLTI AARHDLLVTG DATA SEQUENCE GSDWHGKGKP NGLGENLTDD DTVREILCRG VDLIGR 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 8 E HA 0.000 nan 4.350 nan 0.000 0.291 8 E C 0.000 176.109 176.600 -0.819 0.000 1.382 8 E CA 0.000 56.239 56.400 -0.268 0.000 0.976 8 E CB 0.000 29.713 29.700 0.023 0.000 0.812 9 P HA 0.161 nan 4.420 nan 0.000 0.264 9 P C -2.551 174.299 177.300 -0.751 0.000 1.193 9 P CA -0.688 61.437 63.100 -1.625 0.000 0.763 9 P CB -0.439 30.680 31.700 -0.968 0.000 0.810 10 P HA 0.024 nan 4.420 nan 0.000 0.264 10 P C 0.583 177.750 177.300 -0.222 0.000 1.193 10 P CA 0.195 63.129 63.100 -0.277 0.000 0.763 10 P CB 0.486 32.092 31.700 -0.158 0.000 0.810 11 A N 3.462 126.181 122.820 -0.168 0.000 2.016 11 A HA -0.057 4.267 4.320 0.005 0.000 0.217 11 A C 0.849 178.348 177.584 -0.142 0.000 1.162 11 A CA 1.079 53.035 52.037 -0.136 0.000 0.662 11 A CB -0.318 18.620 19.000 -0.102 0.000 0.812 11 A HN 0.669 nan 8.150 nan 0.000 0.450 12 Q N -2.523 117.177 119.800 -0.167 0.000 2.456 12 Q HA 0.621 4.964 4.340 0.005 0.000 0.283 12 Q C -0.130 175.670 176.000 -0.333 0.000 1.084 12 Q CA -0.386 55.238 55.803 -0.298 0.000 0.801 12 Q CB 1.630 30.162 28.738 -0.344 0.000 1.434 12 Q HN 0.730 nan 8.270 nan 0.000 0.419 13 G N 0.069 108.563 108.800 -0.510 0.000 2.439 13 G HA2 0.183 4.146 3.960 0.005 0.000 0.186 13 G HA3 0.183 4.146 3.960 0.005 0.000 0.186 13 G C -2.253 172.690 174.900 0.073 0.000 1.260 13 G CA -0.807 44.238 45.100 -0.091 0.000 1.020 13 G HN 0.460 nan 8.290 nan 0.000 0.470 14 W N 0.937 122.182 121.300 -0.093 0.000 2.666 14 W HA 0.654 5.317 4.660 0.005 0.000 0.334 14 W C -0.978 175.515 176.519 -0.045 0.000 1.051 14 W CA -0.536 56.774 57.345 -0.059 0.000 1.224 14 W CB 1.852 31.279 29.460 -0.055 0.000 1.405 14 W HN 0.422 nan 8.180 nan 0.000 0.513 15 D N 3.661 124.151 120.400 0.150 0.000 2.443 15 D HA 0.181 4.824 4.640 0.005 0.000 0.221 15 D C 0.523 176.926 176.300 0.172 0.000 1.097 15 D CA -0.287 53.787 54.000 0.124 0.000 0.865 15 D CB 0.466 41.279 40.800 0.021 0.000 1.034 15 D HN 0.471 nan 8.370 nan 0.000 0.511 16 I N 0.970 121.665 120.570 0.209 0.000 3.855 16 I HA 0.305 4.478 4.170 0.005 0.000 0.327 16 I C -0.190 176.145 176.117 0.364 0.000 1.359 16 I CA -0.284 61.130 61.300 0.191 0.000 1.142 16 I CB -0.081 37.863 38.000 -0.093 0.000 1.041 16 I HN 0.280 nan 8.210 nan 0.000 0.403 17 H N 1.063 120.264 119.070 0.218 0.000 2.651 17 H HA 0.515 5.074 4.556 0.005 0.000 0.252 17 H C -1.427 173.985 175.328 0.140 0.000 1.365 17 H CA -0.633 55.537 56.048 0.203 0.000 1.539 17 H CB 0.776 30.715 29.762 0.295 0.000 1.621 17 H HN 0.414 nan 8.280 nan 0.000 0.526 18 C N 3.549 122.974 119.300 0.208 0.000 2.547 18 C HA 0.394 4.857 4.460 0.005 0.000 0.313 18 C C -0.332 174.637 174.990 -0.034 0.000 1.191 18 C CA -0.844 58.306 59.018 0.220 0.000 1.474 18 C CB 1.045 28.963 27.740 0.296 0.000 2.081 18 C HN 0.760 nan 8.230 nan 0.000 0.476 19 H N 0.977 120.098 119.070 0.086 0.000 2.499 19 H HA 0.677 5.237 4.556 0.005 0.000 0.340 19 H C 0.165 175.488 175.328 -0.009 0.000 1.148 19 H CA 0.091 56.093 56.048 -0.076 0.000 1.215 19 H CB 2.389 31.861 29.762 -0.484 0.000 1.529 19 H HN 0.809 nan 8.280 nan 0.000 0.510 20 T N -2.771 111.893 114.554 0.183 0.000 2.773 20 T HA 0.210 4.563 4.350 0.005 0.000 0.278 20 T C 1.495 176.275 174.700 0.134 0.000 1.011 20 T CA -0.261 61.939 62.100 0.167 0.000 1.014 20 T CB 0.540 69.584 68.868 0.293 0.000 1.293 20 T HN 0.279 nan 8.240 nan 0.000 0.554 21 V N -1.575 118.370 119.914 0.052 0.000 2.828 21 V HA 0.035 4.158 4.120 0.005 0.000 0.260 21 V C 1.967 178.008 176.094 -0.088 0.000 1.101 21 V CA 1.257 63.525 62.300 -0.053 0.000 1.123 21 V CB -1.722 29.985 31.823 -0.193 0.000 0.704 21 V HN 0.722 nan 8.190 nan 0.000 0.493 22 F N 1.928 121.938 119.950 0.100 0.000 2.699 22 F HA 0.087 4.618 4.527 0.006 0.000 0.298 22 F C 1.907 177.778 175.800 0.119 0.000 1.154 22 F CA 0.962 59.017 58.000 0.092 0.000 1.457 22 F CB -0.280 38.772 39.000 0.086 0.000 1.106 22 F HN 0.536 nan 8.300 nan 0.000 0.585 23 S N -1.094 114.793 115.700 0.310 0.000 3.881 23 S HA 0.149 4.622 4.470 0.005 0.000 0.189 23 S C 0.493 175.313 174.600 0.366 0.000 1.135 23 S CA 0.116 58.523 58.200 0.344 0.000 1.435 23 S CB 0.066 63.510 63.200 0.407 0.000 1.506 23 S HN 0.103 nan 8.310 nan 0.000 0.814 24 D N 1.424 122.004 120.400 0.300 0.000 2.501 24 D HA 0.348 4.991 4.640 0.005 0.000 0.224 24 D C 0.726 177.095 176.300 0.114 0.000 1.202 24 D CA -0.038 54.035 54.000 0.121 0.000 0.829 24 D CB -0.184 40.663 40.800 0.077 0.000 1.023 24 D HN 0.604 nan 8.370 nan 0.000 0.499 25 G N -0.096 108.748 108.800 0.073 0.000 2.562 25 G HA2 0.378 4.341 3.960 0.005 0.000 0.275 25 G HA3 0.378 4.341 3.960 0.005 0.000 0.275 25 G C 0.907 175.752 174.900 -0.092 0.000 1.196 25 G CA 0.010 45.069 45.100 -0.069 0.000 0.908 25 G HN 0.134 nan 8.290 nan 0.000 0.524 26 T N -2.648 111.788 114.554 -0.197 0.000 3.040 26 T HA 0.272 4.625 4.350 0.005 0.000 0.250 26 T C 0.260 174.902 174.700 -0.097 0.000 1.058 26 T CA 0.085 62.106 62.100 -0.132 0.000 0.988 26 T CB 0.297 69.084 68.868 -0.135 0.000 0.993 26 T HN 0.325 nan 8.240 nan 0.000 0.519 27 E N 2.466 122.603 120.200 -0.105 0.000 2.263 27 E HA 0.432 4.785 4.350 0.005 0.000 0.264 27 E C -0.062 176.591 176.600 0.088 0.000 0.923 27 E CA -0.551 55.865 56.400 0.027 0.000 0.802 27 E CB 1.647 31.442 29.700 0.159 0.000 1.228 27 E HN 0.426 nan 8.360 nan 0.000 0.417 28 T N -1.843 112.778 114.554 0.111 0.000 2.860 28 T HA 0.170 4.524 4.350 0.005 0.000 0.299 28 T C -1.869 172.961 174.700 0.218 0.000 1.045 28 T CA -1.337 60.848 62.100 0.142 0.000 1.071 28 T CB 0.707 69.643 68.868 0.113 0.000 0.985 28 T HN 0.029 nan 8.240 nan 0.000 0.537 29 P HA -0.050 nan 4.420 nan 0.000 0.218 29 P C 1.619 179.010 177.300 0.151 0.000 1.148 29 P CA 0.852 64.087 63.100 0.226 0.000 0.822 29 P CB 0.057 31.898 31.700 0.235 0.000 0.784 30 R N -0.897 119.684 120.500 0.134 0.000 2.092 30 R HA -0.067 4.276 4.340 0.005 0.000 0.231 30 R C 1.910 178.258 176.300 0.079 0.000 1.119 30 R CA 1.717 57.869 56.100 0.087 0.000 0.970 30 R CB -0.785 29.561 30.300 0.076 0.000 0.864 30 R HN 0.073 nan 8.270 nan 0.000 0.440 31 T N 1.718 116.341 114.554 0.114 0.000 2.746 31 T HA -0.159 4.194 4.350 0.005 0.000 0.267 31 T C 1.625 176.393 174.700 0.114 0.000 1.039 31 T CA 1.304 63.479 62.100 0.125 0.000 1.142 31 T CB -0.243 68.731 68.868 0.178 0.000 0.866 31 T HN 0.157 nan 8.240 nan 0.000 0.444 32 L N 1.427 122.749 121.223 0.165 0.000 1.989 32 L HA -0.083 4.260 4.340 0.005 0.000 0.211 32 L C 2.416 179.240 176.870 -0.077 0.000 1.071 32 L CA 1.720 56.577 54.840 0.029 0.000 0.749 32 L CB -0.881 41.285 42.059 0.179 0.000 0.890 32 L HN 0.088 nan 8.230 nan 0.000 0.431 33 V N -0.052 119.849 119.914 -0.021 0.000 2.307 33 V HA -0.266 3.857 4.120 0.005 0.000 0.245 33 V C 2.639 178.688 176.094 -0.074 0.000 1.045 33 V CA 1.960 64.224 62.300 -0.059 0.000 1.024 33 V CB -0.775 31.027 31.823 -0.034 0.000 0.651 33 V HN 0.612 nan 8.190 nan 0.000 0.449 34 E N 0.043 120.219 120.200 -0.041 0.000 2.038 34 E HA -0.297 4.056 4.350 0.005 0.000 0.195 34 E C 2.272 178.832 176.600 -0.067 0.000 1.000 34 E CA 1.975 58.351 56.400 -0.040 0.000 0.803 34 E CB -0.081 29.614 29.700 -0.008 0.000 0.750 34 E HN 0.692 nan 8.360 nan 0.000 0.448 35 Q N -0.314 119.435 119.800 -0.085 0.000 2.083 35 Q HA -0.086 4.257 4.340 0.005 0.000 0.198 35 Q C 2.219 178.115 176.000 -0.173 0.000 0.969 35 Q CA 1.093 56.823 55.803 -0.122 0.000 0.838 35 Q CB -0.132 28.513 28.738 -0.155 0.000 0.900 35 Q HN 0.313 nan 8.270 nan 0.000 0.436 36 A N 1.452 124.143 122.820 -0.215 0.000 1.940 36 A HA -0.245 4.078 4.320 0.005 0.000 0.219 36 A C 2.048 179.529 177.584 -0.173 0.000 1.176 36 A CA 1.619 53.523 52.037 -0.222 0.000 0.631 36 A CB -0.512 18.349 19.000 -0.232 0.000 0.814 36 A HN 0.220 nan 8.150 nan 0.000 0.446 37 R N -0.211 120.202 120.500 -0.144 0.000 2.066 37 R HA -0.110 4.233 4.340 0.005 0.000 0.232 37 R C 2.043 178.286 176.300 -0.095 0.000 1.131 37 R CA 1.784 57.812 56.100 -0.120 0.000 0.955 37 R CB -0.228 30.011 30.300 -0.101 0.000 0.851 37 R HN 0.502 nan 8.270 nan 0.000 0.432 38 K N 0.147 120.496 120.400 -0.086 0.000 2.280 38 K HA -0.081 4.242 4.320 0.005 0.000 0.202 38 K C 1.639 178.197 176.600 -0.070 0.000 1.047 38 K CA 0.884 57.131 56.287 -0.067 0.000 0.942 38 K CB 0.047 32.514 32.500 -0.056 0.000 0.739 38 K HN 0.252 nan 8.250 nan 0.000 0.457 39 L N -0.303 120.864 121.223 -0.093 0.000 2.591 39 L HA 0.101 4.445 4.340 0.005 0.000 0.228 39 L C 0.966 177.785 176.870 -0.085 0.000 1.133 39 L CA 0.228 55.012 54.840 -0.093 0.000 0.880 39 L CB 0.063 42.048 42.059 -0.124 0.000 1.033 39 L HN 0.429 nan 8.230 nan 0.000 0.450 40 G N 0.259 109.014 108.800 -0.076 0.000 2.141 40 G HA2 -0.257 3.706 3.960 0.005 0.000 0.242 40 G HA3 -0.257 3.706 3.960 0.005 0.000 0.242 40 G C 0.259 175.131 174.900 -0.046 0.000 0.982 40 G CA -0.253 44.818 45.100 -0.049 0.000 0.662 40 G HN 0.223 nan 8.290 nan 0.000 0.527 41 L N -0.235 120.926 121.223 -0.105 0.000 2.439 41 L HA 0.320 4.663 4.340 0.005 0.000 0.269 41 L C 1.765 178.563 176.870 -0.119 0.000 1.179 41 L CA -0.592 54.157 54.840 -0.152 0.000 0.828 41 L CB 0.360 42.297 42.059 -0.204 0.000 1.106 41 L HN 0.222 nan 8.230 nan 0.000 0.467 42 H N 0.854 119.708 119.070 -0.359 0.000 2.529 42 H HA 0.124 4.683 4.556 0.005 0.000 0.277 42 H C 0.868 175.565 175.328 -1.052 0.000 0.999 42 H CA 0.140 55.901 56.048 -0.479 0.000 1.256 42 H CB 0.593 30.221 29.762 -0.224 0.000 1.402 42 H HN 0.791 nan 8.280 nan 0.000 0.566 43 G N -0.287 107.797 108.800 -1.193 0.000 2.322 43 G HA2 0.345 4.308 3.960 0.005 0.000 0.295 43 G HA3 0.345 4.308 3.960 0.005 0.000 0.295 43 G C -2.084 172.356 174.900 -0.768 0.000 1.369 43 G CA -0.336 43.842 45.100 -1.537 0.000 0.821 43 G HN 0.081 nan 8.290 nan 0.000 0.536 44 V N -0.926 118.748 119.914 -0.400 0.000 3.147 44 V HA 0.900 5.023 4.120 0.005 0.000 0.306 44 V C -0.736 175.414 176.094 0.092 0.000 1.209 44 V CA 0.070 62.327 62.300 -0.073 0.000 1.023 44 V CB 2.045 33.790 31.823 -0.130 0.000 1.059 44 V HN 2.259 nan 8.190 nan 0.000 0.435 45 A N 4.605 127.503 122.820 0.130 0.000 2.365 45 A HA 0.827 5.150 4.320 0.005 0.000 0.318 45 A C -0.811 176.850 177.584 0.129 0.000 1.091 45 A CA -0.591 51.532 52.037 0.144 0.000 0.763 45 A CB 1.326 20.453 19.000 0.211 0.000 1.248 45 A HN 1.053 nan 8.150 nan 0.000 0.442 46 I N 1.681 122.304 120.570 0.088 0.000 2.428 46 I HA 0.530 4.704 4.170 0.005 0.000 0.289 46 I C 0.496 176.683 176.117 0.116 0.000 1.019 46 I CA 0.012 61.372 61.300 0.100 0.000 1.351 46 I CB 1.472 39.531 38.000 0.098 0.000 1.412 46 I HN 0.681 nan 8.210 nan 0.000 0.513 47 A N 6.262 129.085 122.820 0.006 0.000 3.234 47 A HA 0.305 4.628 4.320 0.005 0.000 0.247 47 A C -0.680 176.732 177.584 -0.287 0.000 0.938 47 A CA -0.616 51.352 52.037 -0.114 0.000 1.039 47 A CB -0.232 18.682 19.000 -0.143 0.000 1.197 47 A HN 0.672 nan 8.150 nan 0.000 0.498 48 D N 1.191 121.548 120.400 -0.073 0.000 2.341 48 D HA 0.116 4.759 4.640 0.005 0.000 0.245 48 D C -0.133 176.137 176.300 -0.050 0.000 1.106 48 D CA 0.300 54.307 54.000 0.011 0.000 0.905 48 D CB 0.508 41.396 40.800 0.146 0.000 1.202 48 D HN 0.438 nan 8.370 nan 0.000 0.426 49 H N 2.167 121.332 119.070 0.158 0.000 3.091 49 H HA -0.054 4.505 4.556 0.006 0.000 0.289 49 H C 0.235 175.467 175.328 -0.161 0.000 0.995 49 H CA 0.500 56.554 56.048 0.009 0.000 1.461 49 H CB 0.152 29.940 29.762 0.043 0.000 1.510 49 H HN 0.450 nan 8.280 nan 0.000 0.546 50 D N 1.770 121.996 120.400 -0.290 0.000 2.708 50 D HA -0.184 4.459 4.640 0.005 0.000 0.236 50 D C 0.051 175.860 176.300 -0.817 0.000 1.146 50 D CA 1.246 54.822 54.000 -0.707 0.000 0.662 50 D CB -0.870 39.767 40.800 -0.272 0.000 1.059 50 D HN 0.579 nan 8.370 nan 0.000 0.428 51 T N -1.789 112.326 114.554 -0.732 0.000 2.830 51 T HA 0.406 4.759 4.350 0.005 0.000 0.322 51 T C 0.348 174.843 174.700 -0.341 0.000 1.501 51 T CA 0.149 62.023 62.100 -0.378 0.000 1.036 51 T CB 1.766 70.554 68.868 -0.133 0.000 1.379 51 T HN -0.015 nan 8.240 nan 0.000 0.493 52 T N 0.209 114.513 114.554 -0.417 0.000 3.182 52 T HA 0.489 4.842 4.350 0.005 0.000 0.277 52 T C 1.831 176.171 174.700 -0.598 0.000 1.013 52 T CA 0.534 62.055 62.100 -0.965 0.000 0.900 52 T CB 0.120 68.087 68.868 -1.501 0.000 1.098 52 T HN 0.660 nan 8.240 nan 0.000 0.543 53 A N 1.582 124.179 122.820 -0.372 0.000 1.972 53 A HA 0.283 4.606 4.320 0.005 0.000 0.219 53 A C 2.351 179.419 177.584 -0.861 0.000 1.169 53 A CA 1.375 53.148 52.037 -0.441 0.000 0.635 53 A CB -1.190 17.671 19.000 -0.233 0.000 0.810 53 A HN 0.640 nan 8.150 nan 0.000 0.446 54 G N -2.879 105.411 108.800 -0.850 0.000 2.985 54 G HA2 0.063 4.026 3.960 0.005 0.000 0.209 54 G HA3 0.063 4.026 3.960 0.005 0.000 0.209 54 G C 0.946 175.806 174.900 -0.067 0.000 1.165 54 G CA 0.236 44.879 45.100 -0.761 0.000 0.776 54 G HN 0.512 nan 8.290 nan 0.000 0.541 55 W N 1.429 122.577 121.300 -0.254 0.000 2.358 55 W HA 0.038 4.701 4.660 0.006 0.000 0.303 55 W C 1.783 178.242 176.519 -0.100 0.000 1.208 55 W CA 0.813 58.078 57.345 -0.133 0.000 1.274 55 W CB -0.329 29.059 29.460 -0.120 0.000 1.138 55 W HN 0.170 nan 8.180 nan 0.000 0.515 56 D N -0.423 120.046 120.400 0.115 0.000 2.097 56 D HA -0.142 4.501 4.640 0.005 0.000 0.197 56 D C 1.901 178.230 176.300 0.048 0.000 0.984 56 D CA 1.397 55.435 54.000 0.065 0.000 0.826 56 D CB -0.527 40.297 40.800 0.040 0.000 0.973 56 D HN 0.274 nan 8.370 nan 0.000 0.460 57 E N 0.646 120.872 120.200 0.043 0.000 2.085 57 E HA -0.160 4.193 4.350 0.005 0.000 0.194 57 E C 2.064 178.708 176.600 0.074 0.000 0.994 57 E CA 0.994 57.444 56.400 0.084 0.000 0.801 57 E CB -0.040 29.759 29.700 0.164 0.000 0.743 57 E HN 0.184 nan 8.360 nan 0.000 0.453 58 A N 0.911 123.770 122.820 0.064 0.000 1.877 58 A HA -0.176 4.147 4.320 0.005 0.000 0.216 58 A C 2.404 179.991 177.584 0.004 0.000 1.186 58 A CA 1.925 53.986 52.037 0.040 0.000 0.620 58 A CB -0.860 18.152 19.000 0.021 0.000 0.822 58 A HN 0.176 nan 8.150 nan 0.000 0.443 59 T N 0.089 114.640 114.554 -0.004 0.000 2.708 59 T HA -0.147 4.206 4.350 0.005 0.000 0.266 59 T C 1.766 176.466 174.700 -0.001 0.000 1.037 59 T CA 1.753 63.843 62.100 -0.016 0.000 1.146 59 T CB -0.318 68.544 68.868 -0.010 0.000 0.865 59 T HN 0.668 nan 8.240 nan 0.000 0.435 60 E N 1.217 121.427 120.200 0.017 0.000 2.070 60 E HA -0.133 4.220 4.350 0.005 0.000 0.197 60 E C 2.526 179.134 176.600 0.013 0.000 1.004 60 E CA 1.228 57.639 56.400 0.019 0.000 0.805 60 E CB -0.290 29.429 29.700 0.032 0.000 0.744 60 E HN 0.484 nan 8.360 nan 0.000 0.451 61 A N 0.791 123.623 122.820 0.019 0.000 1.902 61 A HA -0.215 4.108 4.320 0.005 0.000 0.217 61 A C 2.258 179.836 177.584 -0.009 0.000 1.181 61 A CA 1.765 53.809 52.037 0.013 0.000 0.623 61 A CB -0.714 18.303 19.000 0.028 0.000 0.818 61 A HN 0.248 nan 8.150 nan 0.000 0.443 62 S N -0.288 115.401 115.700 -0.019 0.000 2.370 62 S HA -0.224 4.249 4.470 0.005 0.000 0.226 62 S C 1.846 176.425 174.600 -0.035 0.000 1.033 62 S CA 1.826 60.002 58.200 -0.040 0.000 1.011 62 S CB -0.382 62.790 63.200 -0.046 0.000 0.852 62 S HN 0.671 nan 8.310 nan 0.000 0.457 63 E N 0.232 120.419 120.200 -0.022 0.000 2.107 63 E HA -0.083 4.271 4.350 0.005 0.000 0.191 63 E C 2.261 178.852 176.600 -0.016 0.000 0.982 63 E CA 1.176 57.566 56.400 -0.017 0.000 0.809 63 E CB -0.215 29.480 29.700 -0.009 0.000 0.756 63 E HN 0.614 nan 8.360 nan 0.000 0.459 64 E N 0.673 120.866 120.200 -0.011 0.000 2.072 64 E HA -0.100 4.253 4.350 0.005 0.000 0.190 64 E C 1.826 178.417 176.600 -0.016 0.000 0.982 64 E CA 0.717 57.112 56.400 -0.009 0.000 0.803 64 E CB -0.213 29.486 29.700 -0.001 0.000 0.755 64 E HN 0.348 nan 8.360 nan 0.000 0.453 65 I N -0.341 120.215 120.570 -0.023 0.000 3.030 65 I HA 0.256 4.430 4.170 0.005 0.000 0.270 65 I C 1.635 177.725 176.117 -0.046 0.000 1.211 65 I CA 0.686 61.966 61.300 -0.033 0.000 1.479 65 I CB 0.198 38.177 38.000 -0.036 0.000 1.105 65 I HN 0.486 nan 8.210 nan 0.000 0.447 66 G N 2.480 111.251 108.800 -0.048 0.000 2.353 66 G HA2 -0.241 3.723 3.960 0.005 0.000 0.294 66 G HA3 -0.241 3.723 3.960 0.005 0.000 0.294 66 G C -0.573 174.275 174.900 -0.087 0.000 1.077 66 G CA -0.140 44.925 45.100 -0.058 0.000 1.098 66 G HN 0.201 nan 8.290 nan 0.000 0.511 67 L N 0.995 122.155 121.223 -0.105 0.000 2.381 67 L HA 0.751 5.095 4.340 0.005 0.000 0.274 67 L C -2.191 174.569 176.870 -0.183 0.000 0.988 67 L CA -2.308 52.432 54.840 -0.167 0.000 0.824 67 L CB 1.840 43.791 42.059 -0.180 0.000 1.263 67 L HN -0.033 nan 8.230 nan 0.000 0.410 68 P HA 0.192 nan 4.420 nan 0.000 0.266 68 P C -1.494 175.658 177.300 -0.247 0.000 1.195 68 P CA -0.011 62.973 63.100 -0.193 0.000 0.768 68 P CB 0.613 32.192 31.700 -0.202 0.000 0.838 69 L N 3.601 124.828 121.223 0.006 0.000 2.431 69 L HA 0.548 4.891 4.340 0.005 0.000 0.266 69 L C -1.641 175.314 176.870 0.141 0.000 0.978 69 L CA -0.777 54.086 54.840 0.039 0.000 0.822 69 L CB 1.861 43.893 42.059 -0.045 0.000 1.310 69 L HN 0.081 nan 8.230 nan 0.000 0.409 70 L N 4.774 126.094 121.223 0.161 0.000 2.307 70 L HA 0.558 4.901 4.340 0.005 0.000 0.284 70 L C -0.909 175.899 176.870 -0.104 0.000 1.023 70 L CA -0.082 54.772 54.840 0.024 0.000 0.810 70 L CB 1.556 43.602 42.059 -0.020 0.000 1.231 70 L HN 0.556 nan 8.230 nan 0.000 0.423 71 L N 4.407 125.440 121.223 -0.317 0.000 2.257 71 L HA 0.728 5.071 4.340 0.005 0.000 0.290 71 L C 0.435 177.007 176.870 -0.497 0.000 1.044 71 L CA -0.200 54.133 54.840 -0.846 0.000 0.810 71 L CB 1.003 42.098 42.059 -1.606 0.000 1.193 71 L HN 0.760 nan 8.230 nan 0.000 0.425 72 G N 1.576 110.321 108.800 -0.092 0.000 2.727 72 G HA2 0.766 4.729 3.960 0.005 0.000 0.289 72 G HA3 0.766 4.729 3.960 0.005 0.000 0.289 72 G C -1.375 173.762 174.900 0.395 0.000 1.418 72 G CA -0.314 44.939 45.100 0.255 0.000 0.818 72 G HN 0.325 nan 8.290 nan 0.000 0.486 73 T N -0.050 114.590 114.554 0.144 0.000 3.097 73 T HA 0.385 4.738 4.350 0.005 0.000 0.332 73 T C -1.248 173.370 174.700 -0.137 0.000 1.269 73 T CA -0.606 61.535 62.100 0.067 0.000 1.076 73 T CB 2.199 71.175 68.868 0.180 0.000 1.209 73 T HN 0.606 nan 8.240 nan 0.000 0.474 74 E N 3.086 123.184 120.200 -0.170 0.000 2.146 74 E HA 0.544 4.897 4.350 0.005 0.000 0.282 74 E C -0.926 175.614 176.600 -0.100 0.000 0.989 74 E CA -0.565 55.744 56.400 -0.151 0.000 0.799 74 E CB 0.593 30.238 29.700 -0.092 0.000 1.088 74 E HN 0.489 nan 8.360 nan 0.000 0.397 75 I N 3.990 124.506 120.570 -0.089 0.000 2.378 75 I HA 0.201 4.374 4.170 0.005 0.000 0.291 75 I C 0.063 176.136 176.117 -0.074 0.000 0.992 75 I CA -0.921 60.340 61.300 -0.065 0.000 1.154 75 I CB 1.875 39.876 38.000 0.002 0.000 1.315 75 I HN 0.482 nan 8.210 nan 0.000 0.448 76 T N 3.495 117.990 114.554 -0.097 0.000 2.851 76 T HA 0.680 5.034 4.350 0.005 0.000 0.298 76 T C -0.020 174.667 174.700 -0.022 0.000 0.977 76 T CA -0.643 61.386 62.100 -0.119 0.000 1.126 76 T CB 1.311 70.100 68.868 -0.131 0.000 0.916 76 T HN 0.731 nan 8.240 nan 0.000 0.529 77 A N 2.408 125.241 122.820 0.021 0.000 2.569 77 A HA 0.887 5.210 4.320 0.005 0.000 0.290 77 A C -0.433 177.165 177.584 0.024 0.000 1.136 77 A CA -0.923 51.118 52.037 0.007 0.000 0.710 77 A CB 1.571 20.557 19.000 -0.024 0.000 1.303 77 A HN 1.409 nan 8.150 nan 0.000 0.413 78 V N -1.427 118.485 119.914 -0.004 0.000 2.914 78 V HA 0.862 4.985 4.120 0.005 0.000 0.314 78 V C -1.346 174.724 176.094 -0.041 0.000 1.084 78 V CA -0.660 61.639 62.300 -0.001 0.000 0.963 78 V CB 2.082 33.914 31.823 0.015 0.000 1.025 78 V HN 0.838 nan 8.190 nan 0.000 0.432 79 D N 1.534 121.915 120.400 -0.032 0.000 2.479 79 D HA 0.366 5.009 4.640 0.005 0.000 0.246 79 D C 0.195 176.495 176.300 0.000 0.000 1.336 79 D CA 0.134 54.107 54.000 -0.044 0.000 0.967 79 D CB 1.853 42.601 40.800 -0.088 0.000 1.275 79 D HN 0.939 nan 8.370 nan 0.000 0.577 80 E N 1.274 121.488 120.200 0.023 0.000 3.213 80 E HA -0.276 4.077 4.350 0.005 0.000 0.374 80 E C 0.517 177.129 176.600 0.020 0.000 1.500 80 E CA 2.010 58.426 56.400 0.026 0.000 1.497 80 E CB -0.670 29.046 29.700 0.027 0.000 1.692 80 E HN 0.706 nan 8.360 nan 0.000 0.494 81 D N 1.333 121.743 120.400 0.016 0.000 2.340 81 D HA 0.021 4.664 4.640 0.005 0.000 0.220 81 D C 0.244 176.553 176.300 0.015 0.000 1.039 81 D CA 0.345 54.355 54.000 0.017 0.000 0.866 81 D CB 0.213 41.021 40.800 0.014 0.000 0.913 81 D HN 0.060 nan 8.370 nan 0.000 0.523 82 V N 1.543 121.463 119.914 0.010 0.000 2.432 82 V HA 0.131 4.254 4.120 0.005 0.000 0.275 82 V C 0.570 176.673 176.094 0.016 0.000 1.043 82 V CA -0.856 61.448 62.300 0.006 0.000 0.925 82 V CB 1.220 33.040 31.823 -0.004 0.000 0.985 82 V HN 0.136 nan 8.190 nan 0.000 0.466 83 S N 4.982 120.700 115.700 0.029 0.000 2.505 83 S HA 0.466 4.939 4.470 0.005 0.000 0.276 83 S C -0.537 174.105 174.600 0.069 0.000 1.274 83 S CA -0.381 57.860 58.200 0.068 0.000 1.053 83 S CB 0.431 63.684 63.200 0.088 0.000 0.919 83 S HN 0.537 nan 8.310 nan 0.000 0.490 84 V N 6.622 126.605 119.914 0.114 0.000 2.588 84 V HA 0.482 4.605 4.120 0.005 0.000 0.304 84 V C -0.118 176.114 176.094 0.231 0.000 1.042 84 V CA -0.822 61.525 62.300 0.079 0.000 0.877 84 V CB 1.475 33.294 31.823 -0.007 0.000 0.996 84 V HN 0.995 nan 8.190 nan 0.000 0.425 88 A N 2.935 125.436 122.820 -0.531 0.000 2.291 88 A HA 0.920 5.243 4.320 0.005 0.000 0.311 88 A C -1.304 176.145 177.584 -0.226 0.000 1.224 88 A CA -0.195 51.695 52.037 -0.245 0.000 0.821 88 A CB 0.445 19.388 19.000 -0.096 0.000 1.172 88 A HN 0.413 nan 8.150 nan 0.000 0.494 89 F N 0.967 121.083 119.950 0.278 0.000 2.508 89 F HA 0.494 5.025 4.527 0.005 0.000 0.325 89 F C 0.747 176.675 175.800 0.214 0.000 1.090 89 F CA -0.349 57.768 58.000 0.196 0.000 0.945 89 F CB 1.696 40.726 39.000 0.049 0.000 1.156 89 F HN 0.618 nan 8.300 nan 0.000 0.463 90 Q N 1.046 120.980 119.800 0.222 0.000 2.460 90 Q HA -0.251 4.092 4.340 0.005 0.000 0.311 90 Q C -1.259 174.859 176.000 0.198 0.000 1.396 90 Q CA 0.570 56.421 55.803 0.079 0.000 0.838 90 Q CB -2.118 26.657 28.738 0.061 0.000 1.140 90 Q HN 0.815 nan 8.270 nan 0.000 0.415 91 Y N -2.331 118.118 120.300 0.250 0.000 2.568 91 Y HA 0.689 5.242 4.550 0.005 0.000 0.327 91 Y C 0.294 176.350 175.900 0.260 0.000 1.163 91 Y CA -1.890 56.339 58.100 0.216 0.000 1.219 91 Y CB 0.816 39.386 38.460 0.184 0.000 1.308 91 Y HN -0.041 nan 8.280 nan 0.000 0.503 92 D N 2.919 123.509 120.400 0.316 0.000 2.338 92 D HA 0.166 4.809 4.640 0.005 0.000 0.255 92 D C -1.759 174.658 176.300 0.196 0.000 1.237 92 D CA -2.614 51.503 54.000 0.195 0.000 0.883 92 D CB 1.187 42.076 40.800 0.147 0.000 1.087 92 D HN 0.420 nan 8.370 nan 0.000 0.485 93 P HA -0.075 nan 4.420 nan 0.000 0.233 93 P C 0.770 178.055 177.300 -0.025 0.000 1.167 93 P CA 0.491 63.542 63.100 -0.081 0.000 0.770 93 P CB 0.113 31.629 31.700 -0.308 0.000 0.837 94 S N -2.053 113.655 115.700 0.014 0.000 2.575 94 S HA 0.002 4.475 4.470 0.005 0.000 0.215 94 S C 0.964 175.569 174.600 0.009 0.000 0.966 94 S CA -0.568 57.634 58.200 0.004 0.000 0.911 94 S CB -1.124 62.084 63.200 0.014 0.000 0.780 94 S HN 0.038 nan 8.310 nan 0.000 0.514 95 N N 2.502 121.220 118.700 0.030 0.000 2.411 95 N HA -0.076 4.667 4.740 0.005 0.000 0.265 95 N C 0.903 176.396 175.510 -0.028 0.000 1.266 95 N CA 0.375 53.436 53.050 0.019 0.000 0.889 95 N CB 0.682 39.196 38.487 0.045 0.000 1.069 95 N HN 0.619 nan 8.380 nan 0.000 0.476 96 E N 3.019 123.214 120.200 -0.008 0.000 2.077 96 E HA -0.288 4.065 4.350 0.005 0.000 0.193 96 E C 1.274 177.856 176.600 -0.030 0.000 0.989 96 E CA 1.186 57.576 56.400 -0.017 0.000 0.800 96 E CB -0.094 29.609 29.700 0.006 0.000 0.746 96 E HN 0.779 nan 8.360 nan 0.000 0.452 97 H N 0.486 119.493 119.070 -0.105 0.000 2.326 97 H HA -0.035 4.525 4.556 0.005 0.000 0.301 97 H C 2.061 177.265 175.328 -0.208 0.000 1.081 97 H CA 1.913 57.887 56.048 -0.124 0.000 1.334 97 H CB -0.263 29.439 29.762 -0.101 0.000 1.385 97 H HN 0.204 nan 8.280 nan 0.000 0.504 98 I N -0.382 119.949 120.570 -0.399 0.000 2.315 98 I HA -0.244 3.929 4.170 0.005 0.000 0.248 98 I C 1.938 177.543 176.117 -0.852 0.000 1.117 98 I CA 1.275 62.143 61.300 -0.720 0.000 1.404 98 I CB -0.102 37.495 38.000 -0.673 0.000 1.071 98 I HN 0.293 nan 8.210 nan 0.000 0.419 99 S N 0.102 115.519 115.700 -0.472 0.000 2.368 99 S HA -0.078 4.395 4.470 0.005 0.000 0.224 99 S C 1.241 175.727 174.600 -0.191 0.000 1.029 99 S CA 0.484 58.511 58.200 -0.289 0.000 0.988 99 S CB -0.179 62.944 63.200 -0.128 0.000 0.838 99 S HN 0.369 nan 8.310 nan 0.000 0.462 103 A N 0.980 123.879 122.820 0.131 0.000 1.908 103 A HA -0.175 4.148 4.320 0.005 0.000 0.218 103 A C 1.932 179.542 177.584 0.043 0.000 1.181 103 A CA 2.456 54.532 52.037 0.065 0.000 0.627 103 A CB -0.682 18.334 19.000 0.027 0.000 0.818 103 A HN 0.404 nan 8.150 nan 0.000 0.445 104 N N -0.359 118.357 118.700 0.027 0.000 2.142 104 N HA -0.084 4.659 4.740 0.005 0.000 0.186 104 N C 1.749 177.273 175.510 0.023 0.000 1.023 104 N CA 1.902 54.961 53.050 0.015 0.000 0.852 104 N CB -0.963 37.523 38.487 -0.001 0.000 0.998 104 N HN 0.472 nan 8.380 nan 0.000 0.424 105 T N 1.209 115.788 114.554 0.041 0.000 2.746 105 T HA -0.055 4.298 4.350 0.005 0.000 0.267 105 T C 1.970 176.686 174.700 0.028 0.000 1.039 105 T CA 1.029 63.150 62.100 0.035 0.000 1.142 105 T CB -0.029 68.871 68.868 0.054 0.000 0.866 105 T HN 0.257 nan 8.240 nan 0.000 0.444 106 R N 0.755 121.280 120.500 0.040 0.000 2.092 106 R HA 0.096 4.439 4.340 0.005 0.000 0.231 106 R C 2.790 179.109 176.300 0.031 0.000 1.119 106 R CA 1.116 57.237 56.100 0.035 0.000 0.970 106 R CB -0.368 29.959 30.300 0.045 0.000 0.864 106 R HN 0.351 nan 8.270 nan 0.000 0.440 107 A N 1.169 124.004 122.820 0.025 0.000 1.898 107 A HA -0.070 4.253 4.320 0.005 0.000 0.216 107 A C 2.339 179.925 177.584 0.003 0.000 1.181 107 A CA 1.573 53.618 52.037 0.014 0.000 0.620 107 A CB -0.544 18.462 19.000 0.009 0.000 0.819 107 A HN 0.376 nan 8.150 nan 0.000 0.442 108 A N 0.076 122.897 122.820 0.001 0.000 1.898 108 A HA -0.130 4.193 4.320 0.005 0.000 0.216 108 A C 2.207 179.783 177.584 -0.013 0.000 1.181 108 A CA 1.867 53.898 52.037 -0.010 0.000 0.620 108 A CB -0.434 18.561 19.000 -0.008 0.000 0.819 108 A HN 0.584 nan 8.150 nan 0.000 0.442 109 R N -0.803 119.696 120.500 -0.001 0.000 2.115 109 R HA -0.037 4.306 4.340 0.005 0.000 0.230 109 R C 1.862 178.178 176.300 0.028 0.000 1.111 109 R CA 1.393 57.496 56.100 0.006 0.000 0.976 109 R CB -0.498 29.806 30.300 0.008 0.000 0.870 109 R HN 0.353 nan 8.270 nan 0.000 0.445 110 L N 1.120 122.364 121.223 0.035 0.000 2.017 110 L HA -0.083 4.260 4.340 0.005 0.000 0.208 110 L C 2.118 178.970 176.870 -0.030 0.000 1.073 110 L CA 1.813 56.682 54.840 0.048 0.000 0.745 110 L CB -0.394 41.696 42.059 0.051 0.000 0.894 110 L HN 0.156 nan 8.230 nan 0.000 0.432 111 R N -1.204 119.266 120.500 -0.050 0.000 2.096 111 R HA -0.120 4.223 4.340 0.005 0.000 0.235 111 R C 2.412 178.658 176.300 -0.091 0.000 1.127 111 R CA 0.980 57.026 56.100 -0.090 0.000 0.968 111 R CB -0.411 29.849 30.300 -0.066 0.000 0.861 111 R HN 0.280 nan 8.270 nan 0.000 0.440 112 R N 0.505 120.969 120.500 -0.060 0.000 2.075 112 R HA -0.070 4.273 4.340 0.005 0.000 0.232 112 R C 1.729 178.004 176.300 -0.041 0.000 1.126 112 R CA 1.762 57.824 56.100 -0.063 0.000 0.963 112 R CB -0.332 29.928 30.300 -0.067 0.000 0.858 112 R HN 0.182 nan 8.270 nan 0.000 0.435 113 T N 1.028 115.586 114.554 0.007 0.000 2.857 113 T HA -0.048 4.305 4.350 0.005 0.000 0.266 113 T C 1.757 176.495 174.700 0.065 0.000 1.048 113 T CA 1.261 63.421 62.100 0.100 0.000 1.139 113 T CB 0.021 69.027 68.868 0.230 0.000 0.874 113 T HN 0.322 nan 8.240 nan 0.000 0.455 114 K N 0.711 120.997 120.400 -0.191 0.000 2.097 114 K HA 0.035 4.358 4.320 0.005 0.000 0.206 114 K C 1.447 177.925 176.600 -0.203 0.000 1.049 114 K CA 0.725 56.725 56.287 -0.478 0.000 0.933 114 K CB 0.015 32.074 32.500 -0.735 0.000 0.717 114 K HN 0.268 nan 8.250 nan 0.000 0.442 118 E N 0.719 120.972 120.200 0.088 0.000 2.118 118 E HA -0.226 4.127 4.350 0.005 0.000 0.195 118 E C 2.167 178.835 176.600 0.113 0.000 0.992 118 E CA 2.387 58.829 56.400 0.071 0.000 0.804 118 E CB -0.174 29.532 29.700 0.011 0.000 0.741 118 E HN 0.650 nan 8.360 nan 0.000 0.458 119 R N -0.652 119.941 120.500 0.155 0.000 2.057 119 R HA 0.077 4.420 4.340 0.005 0.000 0.229 119 R C 2.833 179.356 176.300 0.371 0.000 1.136 119 R CA 1.567 57.821 56.100 0.257 0.000 0.952 119 R CB -0.525 29.969 30.300 0.324 0.000 0.848 119 R HN 0.321 nan 8.270 nan 0.000 0.430 120 L N 1.015 122.405 121.223 0.278 0.000 2.127 120 L HA -0.216 4.127 4.340 0.005 0.000 0.211 120 L C 2.615 179.607 176.870 0.204 0.000 1.089 120 L CA 1.570 56.463 54.840 0.089 0.000 0.757 120 L CB -0.577 41.437 42.059 -0.076 0.000 0.899 120 L HN 0.316 nan 8.230 nan 0.000 0.434 121 S N -0.959 114.839 115.700 0.163 0.000 2.442 121 S HA -0.200 4.273 4.470 0.005 0.000 0.236 121 S C 1.859 176.522 174.600 0.106 0.000 1.007 121 S CA 0.731 59.010 58.200 0.132 0.000 0.965 121 S CB -0.265 63.002 63.200 0.111 0.000 0.773 121 S HN 0.440 nan 8.310 nan 0.000 0.504 122 Q N 1.086 120.959 119.800 0.122 0.000 2.224 122 Q HA 0.015 4.358 4.340 0.005 0.000 0.203 122 Q C 0.772 176.790 176.000 0.030 0.000 0.970 122 Q CA 1.244 57.096 55.803 0.083 0.000 0.865 122 Q CB -0.335 28.466 28.738 0.105 0.000 0.922 122 Q HN 0.673 nan 8.270 nan 0.000 0.445 123 D N -1.688 118.713 120.400 0.002 0.000 2.479 123 D HA 0.163 4.806 4.640 0.005 0.000 0.221 123 D C -0.370 175.617 176.300 -0.522 0.000 1.104 123 D CA 0.158 54.005 54.000 -0.255 0.000 0.849 123 D CB 0.577 41.185 40.800 -0.321 0.000 1.072 123 D HN 0.028 nan 8.370 nan 0.000 0.502 124 F N 1.055 120.985 119.950 -0.034 0.000 2.563 124 F HA 0.361 4.891 4.527 0.005 0.000 0.316 124 F C -1.949 173.827 175.800 -0.040 0.000 1.076 124 F CA -2.479 55.483 58.000 -0.064 0.000 0.921 124 F CB 1.701 40.634 39.000 -0.113 0.000 1.209 124 F HN -0.341 nan 8.300 nan 0.000 0.462 125 P HA 0.170 nan 4.420 nan 0.000 0.241 125 P C -0.639 176.703 177.300 0.070 0.000 1.760 125 P CA 0.718 63.864 63.100 0.076 0.000 1.081 125 P CB 0.375 32.100 31.700 0.042 0.000 1.975 126 I N 1.858 122.478 120.570 0.084 0.000 2.656 126 I HA 0.444 4.617 4.170 0.005 0.000 0.292 126 I C -0.600 175.567 176.117 0.083 0.000 1.144 126 I CA -0.485 60.854 61.300 0.065 0.000 1.038 126 I CB 2.813 40.849 38.000 0.060 0.000 1.244 126 I HN 0.088 nan 8.210 nan 0.000 0.420 127 T N 2.443 117.043 114.554 0.077 0.000 2.864 127 T HA 0.246 4.599 4.350 0.005 0.000 0.289 127 T C 0.674 175.476 174.700 0.171 0.000 1.082 127 T CA -0.594 61.580 62.100 0.123 0.000 1.009 127 T CB 1.544 70.468 68.868 0.093 0.000 1.234 127 T HN 0.859 nan 8.240 nan 0.000 0.526 128 W N 0.716 122.021 121.300 0.007 0.000 2.338 128 W HA -0.157 4.504 4.660 0.001 0.000 0.304 128 W C 0.954 177.472 176.519 -0.003 0.000 1.212 128 W CA 1.708 59.054 57.345 0.003 0.000 1.264 128 W CB -0.157 29.304 29.460 0.002 0.000 1.142 128 W HN 0.739 nan 8.180 nan 0.000 0.512 129 D N 0.543 120.923 120.400 -0.032 0.000 2.178 129 D HA -0.183 4.461 4.640 0.005 0.000 0.201 129 D C 1.544 177.735 176.300 -0.182 0.000 0.980 129 D CA 1.562 55.476 54.000 -0.143 0.000 0.842 129 D CB -0.604 40.176 40.800 -0.033 0.000 0.948 129 D HN 0.168 nan 8.370 nan 0.000 0.472 130 D N -0.172 120.158 120.400 -0.118 0.000 2.144 130 D HA -0.090 4.553 4.640 0.005 0.000 0.199 130 D C 2.259 178.455 176.300 -0.173 0.000 0.984 130 D CA 0.391 54.326 54.000 -0.108 0.000 0.834 130 D CB -0.111 40.659 40.800 -0.051 0.000 0.955 130 D HN 0.123 nan 8.370 nan 0.000 0.465 131 V N 1.162 120.914 119.914 -0.270 0.000 2.358 131 V HA -0.179 3.944 4.120 0.005 0.000 0.246 131 V C 2.638 178.458 176.094 -0.455 0.000 1.047 131 V CA 1.018 63.105 62.300 -0.356 0.000 1.035 131 V CB -0.469 31.072 31.823 -0.472 0.000 0.658 131 V HN 0.177 nan 8.190 nan 0.000 0.452 132 L N 0.398 121.244 121.223 -0.629 0.000 2.141 132 L HA -0.104 4.239 4.340 0.005 0.000 0.209 132 L C 2.659 179.364 176.870 -0.275 0.000 1.094 132 L CA 1.285 55.828 54.840 -0.495 0.000 0.763 132 L CB -0.786 40.975 42.059 -0.497 0.000 0.908 132 L HN 0.361 nan 8.230 nan 0.000 0.437 133 A N -0.718 121.973 122.820 -0.215 0.000 2.125 133 A HA -0.178 4.146 4.320 0.005 0.000 0.219 133 A C 2.133 179.651 177.584 -0.110 0.000 1.156 133 A CA 1.209 53.165 52.037 -0.136 0.000 0.671 133 A CB -0.188 18.748 19.000 -0.106 0.000 0.794 133 A HN 0.400 nan 8.150 nan 0.000 0.459 134 Q N -0.750 118.980 119.800 -0.116 0.000 2.408 134 Q HA 0.154 4.497 4.340 0.005 0.000 0.205 134 Q C 0.085 176.087 176.000 0.003 0.000 0.919 134 Q CA 0.278 56.058 55.803 -0.038 0.000 0.932 134 Q CB -0.006 28.734 28.738 0.003 0.000 1.058 134 Q HN 0.371 nan 8.270 nan 0.000 0.517 135 V N 3.011 122.839 119.914 -0.143 0.000 2.389 135 V HA 0.079 4.202 4.120 0.005 0.000 0.264 135 V C 1.009 177.013 176.094 -0.151 0.000 1.049 135 V CA 0.067 62.228 62.300 -0.232 0.000 0.932 135 V CB 0.962 32.576 31.823 -0.349 0.000 1.011 135 V HN 0.000 nan 8.190 nan 0.000 0.475 136 K N 2.627 122.955 120.400 -0.120 0.000 2.379 136 K HA 0.179 4.502 4.320 0.005 0.000 0.194 136 K C 0.912 177.402 176.600 -0.183 0.000 1.031 136 K CA 0.374 56.583 56.287 -0.129 0.000 1.037 136 K CB 0.507 32.943 32.500 -0.108 0.000 0.824 136 K HN 0.557 nan 8.250 nan 0.000 0.516 137 E N 0.163 120.231 120.200 -0.221 0.000 2.734 137 E HA 0.176 4.529 4.350 0.005 0.000 0.211 137 E C 0.716 177.255 176.600 -0.102 0.000 0.991 137 E CA 0.095 56.343 56.400 -0.254 0.000 1.065 137 E CB 0.723 30.047 29.700 -0.627 0.000 1.047 137 E HN 0.263 nan 8.360 nan 0.000 0.470 138 G N 3.318 112.064 108.800 -0.090 0.000 2.561 138 G HA2 -0.431 3.532 3.960 0.005 0.000 0.289 138 G HA3 -0.431 3.532 3.960 0.005 0.000 0.289 138 G C 0.872 175.761 174.900 -0.019 0.000 1.169 138 G CA 0.529 45.600 45.100 -0.049 0.000 0.980 138 G HN 0.397 nan 8.290 nan 0.000 0.550 139 E N 0.731 120.942 120.200 0.018 0.000 2.418 139 E HA 0.095 4.448 4.350 0.005 0.000 0.197 139 E C 2.145 178.785 176.600 0.066 0.000 1.026 139 E CA 0.856 57.279 56.400 0.038 0.000 0.862 139 E CB -0.042 29.684 29.700 0.043 0.000 0.799 139 E HN 0.552 nan 8.360 nan 0.000 0.518 140 R N 0.748 121.309 120.500 0.102 0.000 2.310 140 R HA 0.120 4.463 4.340 0.005 0.000 0.202 140 R C 0.010 176.461 176.300 0.252 0.000 0.933 140 R CA 0.254 56.476 56.100 0.203 0.000 1.054 140 R CB 0.414 30.925 30.300 0.351 0.000 0.985 140 R HN 0.021 nan 8.270 nan 0.000 0.489 141 T N 1.280 115.894 114.554 0.100 0.000 2.817 141 T HA 0.106 4.459 4.350 0.005 0.000 0.293 141 T C 0.129 174.860 174.700 0.052 0.000 0.964 141 T CA 0.006 62.144 62.100 0.064 0.000 1.085 141 T CB 1.738 70.558 68.868 -0.080 0.000 0.921 141 T HN -0.054 nan 8.240 nan 0.000 0.502 142 T N 5.202 119.823 114.554 0.111 0.000 2.743 142 T HA 0.269 4.622 4.350 0.005 0.000 0.290 142 T C 0.695 175.453 174.700 0.096 0.000 0.908 142 T CA -0.197 61.963 62.100 0.100 0.000 1.092 142 T CB -0.407 68.542 68.868 0.134 0.000 0.882 142 T HN 0.384 nan 8.240 nan 0.000 0.531 143 I N 2.773 123.351 120.570 0.014 0.000 2.519 143 I HA 0.620 4.793 4.170 0.005 0.000 0.287 143 I C 1.086 177.296 176.117 0.154 0.000 1.047 143 I CA -0.132 61.138 61.300 -0.052 0.000 1.381 143 I CB 1.121 39.093 38.000 -0.046 0.000 1.417 143 I HN 0.725 nan 8.210 nan 0.000 0.540 144 G N 3.784 112.793 108.800 0.349 0.000 2.554 144 G HA2 0.257 4.220 3.960 0.005 0.000 0.306 144 G HA3 0.257 4.220 3.960 0.005 0.000 0.306 144 G C 0.072 175.120 174.900 0.246 0.000 1.320 144 G CA -0.698 44.547 45.100 0.242 0.000 0.800 144 G HN 0.551 nan 8.290 nan 0.000 0.481 145 R N -0.045 120.553 120.500 0.162 0.000 2.140 145 R HA -0.118 4.225 4.340 0.005 0.000 0.250 145 R C -0.503 175.916 176.300 0.200 0.000 1.150 145 R CA 2.737 58.960 56.100 0.205 0.000 0.966 145 R CB -0.787 29.654 30.300 0.236 0.000 0.869 145 R HN 0.341 nan 8.270 nan 0.000 0.445 146 P HA -0.098 nan 4.420 nan 0.000 0.220 146 P C 0.190 177.329 177.300 -0.268 0.000 1.148 146 P CA 1.391 64.465 63.100 -0.044 0.000 0.803 146 P CB 0.042 31.672 31.700 -0.117 0.000 0.782 147 H N -1.574 117.493 119.070 -0.005 0.000 2.470 147 H HA 0.059 4.618 4.556 0.005 0.000 0.289 147 H C 1.898 177.176 175.328 -0.082 0.000 1.033 147 H CA 0.706 56.717 56.048 -0.060 0.000 1.331 147 H CB -0.710 29.011 29.762 -0.068 0.000 1.414 147 H HN 0.104 nan 8.280 nan 0.000 0.545 148 I N 0.504 121.105 120.570 0.051 0.000 2.202 148 I HA -0.237 3.936 4.170 0.005 0.000 0.242 148 I C 2.678 178.735 176.117 -0.100 0.000 1.091 148 I CA 0.957 62.257 61.300 -0.000 0.000 1.368 148 I CB -0.403 37.621 38.000 0.041 0.000 1.058 148 I HN 0.310 nan 8.210 nan 0.000 0.410 149 A N 0.891 123.596 122.820 -0.192 0.000 1.892 149 A HA -0.273 4.050 4.320 0.005 0.000 0.218 149 A C 1.961 179.394 177.584 -0.252 0.000 1.188 149 A CA 2.346 54.170 52.037 -0.355 0.000 0.631 149 A CB -0.748 17.781 19.000 -0.785 0.000 0.822 149 A HN 0.374 nan 8.150 nan 0.000 0.447 150 D N 0.033 120.304 120.400 -0.214 0.000 2.123 150 D HA -0.086 4.557 4.640 0.005 0.000 0.196 150 D C 2.206 178.447 176.300 -0.098 0.000 0.992 150 D CA 1.587 55.499 54.000 -0.146 0.000 0.833 150 D CB -0.528 40.200 40.800 -0.121 0.000 0.954 150 D HN 0.450 nan 8.370 nan 0.000 0.455 151 A N 0.436 123.205 122.820 -0.086 0.000 1.940 151 A HA -0.132 4.191 4.320 0.005 0.000 0.219 151 A C 2.361 179.907 177.584 -0.063 0.000 1.176 151 A CA 1.000 52.995 52.037 -0.070 0.000 0.631 151 A CB -0.715 18.246 19.000 -0.066 0.000 0.814 151 A HN 0.224 nan 8.150 nan 0.000 0.446 152 L N -0.823 120.358 121.223 -0.071 0.000 2.109 152 L HA -0.099 4.244 4.340 0.005 0.000 0.207 152 L C 2.453 179.310 176.870 -0.023 0.000 1.086 152 L CA 0.624 55.432 54.840 -0.054 0.000 0.760 152 L CB -0.407 41.638 42.059 -0.024 0.000 0.910 152 L HN 0.220 nan 8.230 nan 0.000 0.437 153 V N 0.171 120.071 119.914 -0.022 0.000 2.343 153 V HA -0.288 3.835 4.120 0.005 0.000 0.247 153 V C 2.736 178.808 176.094 -0.038 0.000 1.051 153 V CA 1.874 64.160 62.300 -0.023 0.000 1.036 153 V CB -0.882 30.908 31.823 -0.056 0.000 0.654 153 V HN 0.480 nan 8.190 nan 0.000 0.451 154 A N -0.135 122.657 122.820 -0.047 0.000 1.969 154 A HA 0.016 4.339 4.320 0.005 0.000 0.218 154 A C 2.226 179.788 177.584 -0.037 0.000 1.169 154 A CA 1.653 53.665 52.037 -0.043 0.000 0.635 154 A CB -0.539 18.433 19.000 -0.047 0.000 0.810 154 A HN 0.584 nan 8.150 nan 0.000 0.445 155 A N -1.620 121.177 122.820 -0.038 0.000 2.238 155 A HA 0.404 4.727 4.320 0.005 0.000 0.208 155 A C 1.766 179.327 177.584 -0.039 0.000 1.177 155 A CA 1.151 53.169 52.037 -0.032 0.000 0.804 155 A CB -1.010 17.976 19.000 -0.023 0.000 0.823 155 A HN 1.848 nan 8.150 nan 0.000 0.482 156 G N -1.617 107.155 108.800 -0.047 0.000 2.153 156 G HA2 -0.275 3.688 3.960 0.005 0.000 0.252 156 G HA3 -0.275 3.688 3.960 0.005 0.000 0.252 156 G C 0.852 175.694 174.900 -0.096 0.000 0.994 156 G CA 0.526 45.594 45.100 -0.054 0.000 0.698 156 G HN 0.635 nan 8.290 nan 0.000 0.521 157 V N -1.470 118.351 119.914 -0.154 0.000 2.488 157 V HA 0.171 4.294 4.120 0.005 0.000 0.246 157 V C 1.136 176.884 176.094 -0.576 0.000 1.046 157 V CA 1.696 63.782 62.300 -0.356 0.000 1.053 157 V CB -0.392 31.152 31.823 -0.465 0.000 0.679 157 V HN 0.445 nan 8.190 nan 0.000 0.458 158 Y N -1.479 118.773 120.300 -0.080 0.000 2.570 158 Y HA 0.614 5.167 4.550 0.005 0.000 0.345 158 Y C 1.168 177.020 175.900 -0.080 0.000 1.014 158 Y CA -0.383 57.666 58.100 -0.086 0.000 1.063 158 Y CB 1.158 39.537 38.460 -0.134 0.000 1.272 158 Y HN -0.098 nan 8.280 nan 0.000 0.477 159 E N 0.318 120.580 120.200 0.104 0.000 2.028 159 E HA 0.036 4.389 4.350 0.005 0.000 0.190 159 E C 0.858 177.459 176.600 0.002 0.000 0.984 159 E CA 1.794 58.213 56.400 0.032 0.000 0.800 159 E CB -0.476 29.238 29.700 0.022 0.000 0.758 159 E HN 0.618 nan 8.360 nan 0.000 0.448 160 T N -4.527 110.018 114.554 -0.015 0.000 2.926 160 T HA 0.507 4.860 4.350 0.005 0.000 0.289 160 T C 0.831 175.426 174.700 -0.175 0.000 1.054 160 T CA -0.133 61.918 62.100 -0.081 0.000 1.015 160 T CB 2.119 70.941 68.868 -0.076 0.000 1.167 160 T HN 0.153 nan 8.240 nan 0.000 0.526 161 R N 0.174 120.528 120.500 -0.244 0.000 2.115 161 R HA -0.057 4.286 4.340 0.005 0.000 0.230 161 R C 2.202 178.171 176.300 -0.553 0.000 1.111 161 R CA 1.568 57.393 56.100 -0.459 0.000 0.976 161 R CB -0.613 29.446 30.300 -0.402 0.000 0.870 161 R HN 0.744 nan 8.270 nan 0.000 0.445 162 S N 1.148 116.697 115.700 -0.252 0.000 2.356 162 S HA -0.134 4.339 4.470 0.005 0.000 0.223 162 S C 1.225 175.726 174.600 -0.165 0.000 1.032 162 S CA 1.504 59.643 58.200 -0.101 0.000 1.005 162 S CB -0.302 62.868 63.200 -0.049 0.000 0.867 162 S HN 0.394 nan 8.310 nan 0.000 0.449 163 D N 2.049 122.319 120.400 -0.218 0.000 2.123 163 D HA -0.022 4.621 4.640 0.005 0.000 0.196 163 D C 2.165 178.074 176.300 -0.653 0.000 0.992 163 D CA 1.312 55.159 54.000 -0.255 0.000 0.833 163 D CB -0.581 40.170 40.800 -0.083 0.000 0.954 163 D HN 0.415 nan 8.370 nan 0.000 0.455 164 A N 0.524 122.768 122.820 -0.959 0.000 1.902 164 A HA -0.156 4.167 4.320 0.005 0.000 0.217 164 A C 1.919 179.100 177.584 -0.673 0.000 1.181 164 A CA 0.945 52.168 52.037 -1.357 0.000 0.623 164 A CB -0.917 17.515 19.000 -0.947 0.000 0.818 164 A HN 0.117 nan 8.150 nan 0.000 0.443 165 F N 0.121 119.848 119.950 -0.372 0.000 2.333 165 F HA 0.005 4.535 4.527 0.005 0.000 0.300 165 F C 2.546 178.227 175.800 -0.198 0.000 1.083 165 F CA 0.248 58.109 58.000 -0.232 0.000 1.395 165 F CB -0.703 38.185 39.000 -0.185 0.000 1.056 165 F HN 0.262 nan 8.300 nan 0.000 0.529 166 A N -1.592 121.198 122.820 -0.050 0.000 2.208 166 A HA 0.033 4.356 4.320 0.005 0.000 0.209 166 A C 1.245 178.805 177.584 -0.040 0.000 1.161 166 A CA 1.355 53.364 52.037 -0.046 0.000 0.782 166 A CB -0.331 18.639 19.000 -0.050 0.000 0.816 166 A HN 0.332 nan 8.150 nan 0.000 0.477 167 D N -2.688 117.662 120.400 -0.084 0.000 2.954 167 D HA 0.435 5.078 4.640 0.005 0.000 0.137 167 D C 1.854 178.197 176.300 0.072 0.000 1.293 167 D CA 0.701 54.713 54.000 0.020 0.000 1.560 167 D CB -0.351 40.503 40.800 0.090 0.000 1.654 167 D HN -0.001 nan 8.370 nan 0.000 0.193 168 A N 0.231 123.094 122.820 0.073 0.000 1.908 168 A HA -0.077 4.246 4.320 0.005 0.000 0.218 168 A C 2.153 179.792 177.584 0.091 0.000 1.181 168 A CA 2.139 54.225 52.037 0.083 0.000 0.627 168 A CB -0.707 18.117 19.000 -0.294 0.000 0.818 168 A HN 0.244 nan 8.150 nan 0.000 0.445 169 V N -0.025 119.888 119.914 -0.002 0.000 3.608 169 V HA 0.040 4.163 4.120 0.005 0.000 0.269 169 V C 1.306 177.531 176.094 0.218 0.000 1.245 169 V CA 0.716 63.086 62.300 0.117 0.000 1.138 169 V CB -0.510 31.329 31.823 0.028 0.000 0.841 169 V HN 0.531 nan 8.190 nan 0.000 0.451 170 S N 0.751 116.521 115.700 0.117 0.000 2.558 170 S HA 0.148 4.621 4.470 0.005 0.000 0.287 170 S C 1.650 176.166 174.600 -0.140 0.000 1.321 170 S CA 0.343 58.549 58.200 0.010 0.000 1.048 170 S CB 1.155 64.356 63.200 0.002 0.000 0.844 170 S HN 0.532 nan 8.310 nan 0.000 0.512 171 A N 4.525 127.066 122.820 -0.465 0.000 2.024 171 A HA -0.133 4.190 4.320 0.005 0.000 0.220 171 A C 1.925 179.219 177.584 -0.483 0.000 1.164 171 A CA 1.879 53.280 52.037 -1.059 0.000 0.643 171 A CB -0.591 17.895 19.000 -0.857 0.000 0.806 171 A HN 0.992 nan 8.150 nan 0.000 0.451 172 K N 0.507 120.785 120.400 -0.204 0.000 2.296 172 K HA 0.026 4.349 4.320 0.005 0.000 0.200 172 K C 1.095 177.705 176.600 0.016 0.000 1.048 172 K CA 0.821 57.066 56.287 -0.070 0.000 0.966 172 K CB -0.400 32.076 32.500 -0.041 0.000 0.754 172 K HN 0.404 nan 8.250 nan 0.000 0.466 173 S N 1.356 117.101 115.700 0.075 0.000 2.600 173 S HA 0.040 4.513 4.470 0.005 0.000 0.265 173 S C 0.938 175.606 174.600 0.113 0.000 1.325 173 S CA -0.501 57.787 58.200 0.148 0.000 1.002 173 S CB 1.230 64.614 63.200 0.307 0.000 0.921 173 S HN 0.474 nan 8.310 nan 0.000 0.554 174 K N 0.030 120.408 120.400 -0.038 0.000 2.504 174 K HA -0.019 4.304 4.320 0.005 0.000 0.195 174 K C 0.567 177.032 176.600 -0.225 0.000 1.036 174 K CA 0.975 57.157 56.287 -0.176 0.000 0.984 174 K CB -0.453 31.857 32.500 -0.317 0.000 0.788 174 K HN 0.740 nan 8.250 nan 0.000 0.488 175 Y N -0.511 119.883 120.300 0.156 0.000 2.503 175 Y HA 0.102 4.654 4.550 0.003 0.000 0.278 175 Y C 0.527 176.514 175.900 0.144 0.000 1.111 175 Y CA -0.843 57.344 58.100 0.145 0.000 1.270 175 Y CB -0.251 38.309 38.460 0.167 0.000 1.063 175 Y HN 0.003 nan 8.280 nan 0.000 0.548 176 Y N 2.488 122.900 120.300 0.187 0.000 2.632 176 Y HA 0.215 4.768 4.550 0.005 0.000 0.329 176 Y C -0.226 175.720 175.900 0.077 0.000 1.174 176 Y CA -0.527 57.645 58.100 0.120 0.000 1.469 176 Y CB -0.041 38.471 38.460 0.088 0.000 1.242 176 Y HN -0.068 nan 8.280 nan 0.000 0.540 177 I N 9.023 129.280 120.570 -0.521 0.000 2.474 177 I HA 0.361 4.535 4.170 0.005 0.000 0.294 177 I C -2.286 173.325 176.117 -0.842 0.000 1.005 177 I CA -2.344 58.695 61.300 -0.436 0.000 1.113 177 I CB 2.077 39.951 38.000 -0.209 0.000 1.289 177 I HN 0.504 nan 8.210 nan 0.000 0.436 178 P HA 0.208 nan 4.420 nan 0.000 0.282 178 P C -0.794 176.414 177.300 -0.153 0.000 1.249 178 P CA -0.347 62.586 63.100 -0.278 0.000 0.806 178 P CB 0.903 32.621 31.700 0.029 0.000 0.984 179 T N 3.913 118.414 114.554 -0.088 0.000 2.817 179 T HA 0.357 4.710 4.350 0.005 0.000 0.293 179 T C -1.939 172.752 174.700 -0.015 0.000 0.964 179 T CA -1.066 61.005 62.100 -0.048 0.000 1.085 179 T CB -0.160 68.689 68.868 -0.032 0.000 0.921 179 T HN 0.392 nan 8.240 nan 0.000 0.502 180 P HA 0.365 nan 4.420 nan 0.000 0.275 180 P C -0.979 176.323 177.300 0.003 0.000 1.227 180 P CA -0.479 62.621 63.100 -0.001 0.000 0.781 180 P CB 0.676 32.374 31.700 -0.004 0.000 0.906 181 S N 2.490 118.196 115.700 0.010 0.000 2.569 181 S HA 0.623 5.096 4.470 0.005 0.000 0.280 181 S C -2.689 171.916 174.600 0.009 0.000 1.111 181 S CA -1.304 56.902 58.200 0.009 0.000 0.887 181 S CB 1.638 64.846 63.200 0.014 0.000 1.095 181 S HN 0.424 nan 8.310 nan 0.000 0.476 182 P HA 0.216 nan 4.420 nan 0.000 0.274 182 P C -0.121 177.178 177.300 -0.003 0.000 1.237 182 P CA -0.342 62.761 63.100 0.005 0.000 0.793 182 P CB 0.395 32.095 31.700 -0.001 0.000 0.977 183 S N -0.248 115.453 115.700 0.002 0.000 2.584 183 S HA 0.049 4.522 4.470 0.005 0.000 0.270 183 S C 1.522 176.066 174.600 -0.093 0.000 1.346 183 S CA 0.391 58.571 58.200 -0.032 0.000 1.018 183 S CB -0.468 62.751 63.200 0.031 0.000 0.899 183 S HN 0.631 nan 8.310 nan 0.000 0.542 184 T N -0.868 113.551 114.554 -0.224 0.000 2.833 184 T HA -0.173 4.181 4.350 0.005 0.000 0.269 184 T C 1.494 176.048 174.700 -0.243 0.000 1.054 184 T CA 1.478 63.425 62.100 -0.255 0.000 1.135 184 T CB -0.895 67.766 68.868 -0.345 0.000 0.869 184 T HN 0.791 nan 8.240 nan 0.000 0.466 185 H N 1.580 120.648 119.070 -0.003 0.000 2.357 185 H HA 0.075 4.635 4.556 0.005 0.000 0.301 185 H C 2.319 177.649 175.328 0.004 0.000 1.082 185 H CA 1.619 57.664 56.048 -0.004 0.000 1.342 185 H CB -0.309 29.450 29.762 -0.006 0.000 1.389 185 H HN 0.563 nan 8.280 nan 0.000 0.511 186 E N 0.546 120.809 120.200 0.105 0.000 2.031 186 E HA -0.105 4.248 4.350 0.005 0.000 0.193 186 E C 2.527 179.159 176.600 0.054 0.000 0.994 186 E CA 1.208 57.660 56.400 0.086 0.000 0.800 186 E CB -0.002 29.740 29.700 0.070 0.000 0.752 186 E HN 0.068 nan 8.360 nan 0.000 0.447 187 V N 1.248 121.163 119.914 0.002 0.000 2.287 187 V HA -0.284 3.839 4.120 0.005 0.000 0.248 187 V C 2.231 178.308 176.094 -0.029 0.000 1.053 187 V CA 1.746 64.029 62.300 -0.028 0.000 1.027 187 V CB -0.458 31.342 31.823 -0.039 0.000 0.646 187 V HN 0.264 nan 8.190 nan 0.000 0.447 188 I N 0.447 121.007 120.570 -0.017 0.000 2.179 188 I HA -0.243 3.930 4.170 0.005 0.000 0.242 188 I C 2.676 178.797 176.117 0.008 0.000 1.088 188 I CA 1.558 62.853 61.300 -0.009 0.000 1.357 188 I CB -0.650 37.352 38.000 0.004 0.000 1.051 188 I HN 0.275 nan 8.210 nan 0.000 0.409 189 A N 0.716 123.554 122.820 0.030 0.000 1.908 189 A HA -0.200 4.123 4.320 0.005 0.000 0.218 189 A C 2.534 180.139 177.584 0.036 0.000 1.181 189 A CA 2.022 54.076 52.037 0.028 0.000 0.627 189 A CB -0.898 18.122 19.000 0.032 0.000 0.818 189 A HN 0.446 nan 8.150 nan 0.000 0.445 190 A N -0.712 122.151 122.820 0.072 0.000 1.898 190 A HA 0.030 4.353 4.320 0.005 0.000 0.216 190 A C 2.233 179.791 177.584 -0.042 0.000 1.181 190 A CA 1.782 53.880 52.037 0.102 0.000 0.620 190 A CB -0.847 18.142 19.000 -0.018 0.000 0.819 190 A HN 0.394 nan 8.150 nan 0.000 0.442 191 V N 0.330 120.188 119.914 -0.094 0.000 2.379 191 V HA -0.184 3.939 4.120 0.005 0.000 0.245 191 V C 2.481 178.557 176.094 -0.029 0.000 1.044 191 V CA 1.992 64.207 62.300 -0.142 0.000 1.036 191 V CB -0.562 31.180 31.823 -0.136 0.000 0.664 191 V HN 0.384 nan 8.190 nan 0.000 0.453 192 K N 0.919 121.318 120.400 -0.002 0.000 2.057 192 K HA -0.053 4.270 4.320 0.005 0.000 0.206 192 K C 2.280 178.897 176.600 0.028 0.000 1.050 192 K CA 1.466 57.767 56.287 0.023 0.000 0.935 192 K CB -1.265 31.246 32.500 0.018 0.000 0.715 192 K HN 0.500 nan 8.250 nan 0.000 0.439 193 G N 1.260 110.070 108.800 0.017 0.000 2.469 193 G HA2 -0.257 3.706 3.960 0.005 0.000 0.220 193 G HA3 -0.257 3.706 3.960 0.005 0.000 0.220 193 G C 1.463 176.386 174.900 0.037 0.000 1.136 193 G CA 1.145 46.255 45.100 0.017 0.000 0.759 193 G HN 0.405 nan 8.290 nan 0.000 0.562 194 A N -0.419 122.429 122.820 0.047 0.000 2.259 194 A HA 0.484 4.807 4.320 0.005 0.000 0.208 194 A C 1.937 179.615 177.584 0.157 0.000 1.201 194 A CA 1.174 53.271 52.037 0.099 0.000 0.824 194 A CB -0.481 18.573 19.000 0.090 0.000 0.838 194 A HN 1.633 nan 8.150 nan 0.000 0.485 195 G N -2.008 106.860 108.800 0.115 0.000 2.141 195 G HA2 -0.040 3.924 3.960 0.005 0.000 0.242 195 G HA3 -0.040 3.924 3.960 0.005 0.000 0.242 195 G C 0.671 175.659 174.900 0.147 0.000 0.982 195 G CA 0.328 45.497 45.100 0.114 0.000 0.662 195 G HN 1.330 nan 8.290 nan 0.000 0.527 196 G N -1.478 107.429 108.800 0.179 0.000 2.557 196 G HA2 0.705 4.668 3.960 0.005 0.000 0.302 196 G HA3 0.705 4.668 3.960 0.005 0.000 0.302 196 G C -0.383 174.608 174.900 0.152 0.000 1.311 196 G CA -0.074 45.163 45.100 0.228 0.000 1.030 196 G HN 0.955 nan 8.290 nan 0.000 0.509 197 V N -0.177 119.850 119.914 0.188 0.000 2.417 197 V HA 0.514 4.637 4.120 0.005 0.000 0.291 197 V C -0.357 175.829 176.094 0.154 0.000 1.024 197 V CA -0.761 61.636 62.300 0.161 0.000 0.861 197 V CB 1.293 33.227 31.823 0.185 0.000 0.985 197 V HN 0.496 nan 8.190 nan 0.000 0.436 198 V N 6.586 126.551 119.914 0.085 0.000 2.448 198 V HA 0.699 4.822 4.120 0.005 0.000 0.295 198 V C -0.695 175.422 176.094 0.038 0.000 1.025 198 V CA -0.180 62.137 62.300 0.028 0.000 0.859 198 V CB 2.027 33.842 31.823 -0.014 0.000 0.988 198 V HN 0.650 nan 8.190 nan 0.000 0.431 199 V N 6.399 126.330 119.914 0.027 0.000 2.540 199 V HA 0.684 4.808 4.120 0.005 0.000 0.302 199 V C 0.481 176.556 176.094 -0.032 0.000 1.035 199 V CA -0.463 61.857 62.300 0.035 0.000 0.873 199 V CB 1.772 33.677 31.823 0.137 0.000 0.992 199 V HN 1.098 nan 8.190 nan 0.000 0.428 200 A N 3.849 126.641 122.820 -0.048 0.000 2.444 200 A HA 0.685 5.008 4.320 0.005 0.000 0.273 200 A C 0.615 178.124 177.584 -0.125 0.000 1.136 200 A CA 0.244 52.228 52.037 -0.089 0.000 0.799 200 A CB 0.004 18.954 19.000 -0.082 0.000 1.081 200 A HN 1.344 nan 8.150 nan 0.000 0.509 201 A N 3.423 126.116 122.820 -0.211 0.000 2.363 201 A HA 0.549 4.872 4.320 0.005 0.000 0.270 201 A C 0.656 177.858 177.584 -0.636 0.000 1.121 201 A CA -0.045 51.801 52.037 -0.317 0.000 0.800 201 A CB -0.505 18.309 19.000 -0.310 0.000 1.052 201 A HN 2.200 nan 8.150 nan 0.000 0.493 202 H N -0.731 118.249 119.070 -0.150 0.000 2.355 202 H HA -0.195 4.364 4.556 0.005 0.000 0.324 202 H C 0.743 175.966 175.328 -0.175 0.000 1.015 202 H CA 0.816 56.683 56.048 -0.301 0.000 1.101 202 H CB -1.880 27.477 29.762 -0.674 0.000 1.555 202 H HN 0.872 nan 8.280 nan 0.000 0.386 203 A N 0.826 123.598 122.820 -0.079 0.000 2.168 203 A HA 0.181 4.504 4.320 0.005 0.000 0.215 203 A C 2.496 180.068 177.584 -0.019 0.000 1.152 203 A CA 0.778 52.782 52.037 -0.056 0.000 0.716 203 A CB -0.377 18.581 19.000 -0.072 0.000 0.794 203 A HN 0.848 nan 8.150 nan 0.000 0.465 204 G N -1.015 107.781 108.800 -0.007 0.000 3.141 204 G HA2 0.142 4.105 3.960 0.005 0.000 0.218 204 G HA3 0.142 4.105 3.960 0.005 0.000 0.218 204 G C -0.038 174.868 174.900 0.009 0.000 1.170 204 G CA 0.251 45.351 45.100 0.001 0.000 0.769 204 G HN 0.346 nan 8.290 nan 0.000 0.546 205 D N 1.124 121.531 120.400 0.012 0.000 2.380 205 D HA 0.257 4.900 4.640 0.005 0.000 0.230 205 D C -1.546 174.730 176.300 -0.040 0.000 1.154 205 D CA -2.270 51.718 54.000 -0.020 0.000 0.859 205 D CB 2.037 42.783 40.800 -0.090 0.000 1.045 205 D HN 0.060 nan 8.370 nan 0.000 0.495 206 P HA 0.021 nan 4.420 nan 0.000 0.257 206 P C -0.085 177.179 177.300 -0.059 0.000 1.325 206 P CA -0.039 63.037 63.100 -0.040 0.000 0.850 206 P CB 0.330 32.016 31.700 -0.024 0.000 1.324 207 Q N -0.570 119.180 119.800 -0.082 0.000 2.299 207 Q HA 0.528 4.871 4.340 0.005 0.000 0.246 207 Q C 1.594 177.513 176.000 -0.134 0.000 0.935 207 Q CA 0.573 56.311 55.803 -0.108 0.000 0.887 207 Q CB 0.648 29.313 28.738 -0.122 0.000 1.223 207 Q HN 0.479 nan 8.270 nan 0.000 0.439 208 R N 0.361 120.777 120.500 -0.140 0.000 1.231 208 R HA -0.179 4.164 4.340 0.005 0.000 0.033 208 R C 0.421 176.660 176.300 -0.103 0.000 0.957 208 R CA 1.533 57.547 56.100 -0.143 0.000 1.983 208 R CB -2.385 27.827 30.300 -0.148 0.000 0.184 208 R HN 0.701 nan 8.270 nan 0.000 0.729 209 N N 1.500 120.154 118.700 -0.078 0.000 2.518 209 N HA 0.532 5.275 4.740 0.005 0.000 0.283 209 N C 1.480 176.964 175.510 -0.044 0.000 1.119 209 N CA 0.584 53.603 53.050 -0.050 0.000 0.983 209 N CB 1.522 39.987 38.487 -0.036 0.000 1.139 209 N HN 0.862 nan 8.380 nan 0.000 0.465 210 R N 1.940 122.420 120.500 -0.034 0.000 2.189 210 R HA -0.074 4.269 4.340 0.005 0.000 0.223 210 R C 0.958 177.246 176.300 -0.019 0.000 1.092 210 R CA 1.448 57.532 56.100 -0.026 0.000 0.989 210 R CB -0.694 29.594 30.300 -0.019 0.000 0.876 210 R HN 0.831 nan 8.270 nan 0.000 0.457 211 R N -1.682 118.807 120.500 -0.017 0.000 2.680 211 R HA 0.579 4.922 4.340 0.005 0.000 0.269 211 R C -1.287 175.005 176.300 -0.013 0.000 1.026 211 R CA -0.864 55.228 56.100 -0.013 0.000 0.889 211 R CB 0.868 31.163 30.300 -0.007 0.000 1.241 211 R HN 0.068 nan 8.270 nan 0.000 0.463 212 L N 2.057 123.273 121.223 -0.012 0.000 2.456 212 L HA 0.368 4.711 4.340 0.005 0.000 0.257 212 L C 0.452 177.315 176.870 -0.011 0.000 1.162 212 L CA -1.129 53.703 54.840 -0.013 0.000 0.808 212 L CB 0.428 42.480 42.059 -0.011 0.000 1.136 212 L HN 0.453 nan 8.230 nan 0.000 0.466 213 L N 1.091 122.304 121.223 -0.016 0.000 2.514 213 L HA 0.009 4.352 4.340 0.005 0.000 0.280 213 L C 0.805 177.668 176.870 -0.011 0.000 1.223 213 L CA 0.103 54.934 54.840 -0.016 0.000 0.864 213 L CB 0.536 42.579 42.059 -0.027 0.000 1.118 213 L HN 0.805 nan 8.230 nan 0.000 0.494 214 S N 0.456 116.153 115.700 -0.005 0.000 2.669 214 S HA 0.178 4.652 4.470 0.005 0.000 0.270 214 S C 0.557 175.156 174.600 -0.001 0.000 1.225 214 S CA -0.824 57.376 58.200 -0.001 0.000 0.991 214 S CB 1.370 64.572 63.200 0.004 0.000 0.987 214 S HN 0.592 nan 8.310 nan 0.000 0.552 215 D N 0.707 121.110 120.400 0.005 0.000 2.149 215 D HA -0.085 4.558 4.640 0.005 0.000 0.198 215 D C 1.793 178.096 176.300 0.005 0.000 0.990 215 D CA 1.576 55.582 54.000 0.011 0.000 0.839 215 D CB -0.249 40.566 40.800 0.026 0.000 0.948 215 D HN 0.748 nan 8.370 nan 0.000 0.460 216 E N 0.210 120.415 120.200 0.008 0.000 2.072 216 E HA -0.163 4.190 4.350 0.005 0.000 0.191 216 E C 2.160 178.765 176.600 0.009 0.000 0.985 216 E CA 0.674 57.079 56.400 0.008 0.000 0.801 216 E CB -0.019 29.688 29.700 0.012 0.000 0.750 216 E HN 0.388 nan 8.360 nan 0.000 0.452 217 Q N 0.366 120.174 119.800 0.012 0.000 2.096 217 Q HA -0.163 4.181 4.340 0.005 0.000 0.204 217 Q C 2.340 178.343 176.000 0.005 0.000 0.982 217 Q CA 1.067 56.883 55.803 0.022 0.000 0.850 217 Q CB -0.082 28.662 28.738 0.009 0.000 0.901 217 Q HN 0.296 nan 8.270 nan 0.000 0.422 218 L N 0.599 121.809 121.223 -0.021 0.000 2.093 218 L HA -0.203 4.140 4.340 0.005 0.000 0.208 218 L C 1.835 178.653 176.870 -0.087 0.000 1.085 218 L CA 0.818 55.629 54.840 -0.048 0.000 0.755 218 L CB -0.299 41.732 42.059 -0.048 0.000 0.904 218 L HN 0.210 nan 8.230 nan 0.000 0.435 219 D N 0.470 120.815 120.400 -0.093 0.000 2.123 219 D HA -0.085 4.559 4.640 0.005 0.000 0.196 219 D C 1.272 177.519 176.300 -0.088 0.000 0.992 219 D CA 1.131 55.041 54.000 -0.151 0.000 0.833 219 D CB -0.154 40.596 40.800 -0.084 0.000 0.954 219 D HN 0.314 nan 8.370 nan 0.000 0.455 223 A N 0.656 123.449 122.820 -0.044 0.000 2.019 223 A HA -0.171 4.153 4.320 0.005 0.000 0.219 223 A C 1.576 179.158 177.584 -0.003 0.000 1.164 223 A CA 2.155 54.179 52.037 -0.021 0.000 0.644 223 A CB -0.427 18.558 19.000 -0.026 0.000 0.805 223 A HN 0.445 nan 8.150 nan 0.000 0.449 224 D N -1.284 119.128 120.400 0.019 0.000 2.269 224 D HA 0.158 4.801 4.640 0.005 0.000 0.208 224 D C 1.383 177.696 176.300 0.022 0.000 0.963 224 D CA 1.440 55.462 54.000 0.038 0.000 0.864 224 D CB 0.045 40.908 40.800 0.105 0.000 0.936 224 D HN 0.635 nan 8.370 nan 0.000 0.505 225 G N 0.191 108.998 108.800 0.012 0.000 2.173 225 G HA2 -0.190 3.773 3.960 0.005 0.000 0.142 225 G HA3 -0.190 3.773 3.960 0.005 0.000 0.142 225 G C -0.044 174.861 174.900 0.008 0.000 1.019 225 G CA -0.277 44.829 45.100 0.010 0.000 0.699 225 G HN 0.233 nan 8.290 nan 0.000 0.495 226 L N 1.580 122.802 121.223 -0.001 0.000 2.559 226 L HA 0.337 4.680 4.340 0.005 0.000 0.274 226 L C 1.117 177.989 176.870 0.003 0.000 1.205 226 L CA 0.894 55.731 54.840 -0.006 0.000 0.907 226 L CB 0.483 42.528 42.059 -0.024 0.000 1.153 226 L HN 0.215 nan 8.230 nan 0.000 0.490 227 D N 3.204 123.615 120.400 0.017 0.000 2.216 227 D HA 0.173 4.816 4.640 0.005 0.000 0.208 227 D C 0.590 176.904 176.300 0.024 0.000 0.960 227 D CA 1.097 55.113 54.000 0.027 0.000 0.861 227 D CB 0.661 41.489 40.800 0.046 0.000 0.985 227 D HN 0.681 nan 8.370 nan 0.000 0.493 228 G N -0.303 108.511 108.800 0.022 0.000 2.663 228 G HA2 0.591 4.554 3.960 0.005 0.000 0.299 228 G HA3 0.591 4.554 3.960 0.005 0.000 0.299 228 G C -1.875 173.023 174.900 -0.003 0.000 1.372 228 G CA -0.655 44.453 45.100 0.013 0.000 0.781 228 G HN 0.011 nan 8.290 nan 0.000 0.491 229 L N 0.185 121.394 121.223 -0.022 0.000 2.408 229 L HA 0.494 4.837 4.340 0.005 0.000 0.268 229 L C -0.214 176.621 176.870 -0.058 0.000 0.986 229 L CA -0.727 54.084 54.840 -0.049 0.000 0.820 229 L CB 2.642 44.658 42.059 -0.072 0.000 1.303 229 L HN 0.667 nan 8.230 nan 0.000 0.411 230 E N 1.740 121.918 120.200 -0.037 0.000 2.070 230 E HA 0.189 4.542 4.350 0.005 0.000 0.282 230 E C -0.082 176.470 176.600 -0.081 0.000 1.104 230 E CA -0.265 56.135 56.400 -0.000 0.000 0.876 230 E CB 1.173 30.934 29.700 0.101 0.000 1.055 230 E HN 0.485 nan 8.360 nan 0.000 0.401 231 V N 4.502 124.260 119.914 -0.260 0.000 2.581 231 V HA -0.032 4.091 4.120 0.005 0.000 0.240 231 V C 0.223 176.143 176.094 -0.290 0.000 1.054 231 V CA 0.334 62.356 62.300 -0.463 0.000 1.076 231 V CB -0.108 31.106 31.823 -1.014 0.000 0.748 231 V HN 0.638 nan 8.190 nan 0.000 0.474 232 W N 2.111 123.493 121.300 0.138 0.000 2.365 232 W HA 0.534 5.197 4.660 0.005 0.000 0.371 232 W C 0.242 176.884 176.519 0.205 0.000 1.006 232 W CA -0.076 57.349 57.345 0.133 0.000 1.528 232 W CB -0.113 29.401 29.460 0.089 0.000 1.497 232 W HN 0.173 nan 8.180 nan 0.000 0.367 233 H N 2.979 122.204 119.070 0.257 0.000 3.038 233 H HA 0.162 4.721 4.556 0.005 0.000 0.362 233 H C 1.208 176.625 175.328 0.149 0.000 1.167 233 H CA -0.811 55.357 56.048 0.199 0.000 1.197 233 H CB 1.602 31.488 29.762 0.207 0.000 1.840 233 H HN 0.557 nan 8.280 nan 0.000 0.540 234 R N 1.887 122.345 120.500 -0.070 0.000 2.193 234 R HA -0.037 4.306 4.340 0.005 0.000 0.229 234 R C 1.159 177.556 176.300 0.162 0.000 1.110 234 R CA 1.585 57.707 56.100 0.037 0.000 0.988 234 R CB -0.357 29.910 30.300 -0.055 0.000 0.871 234 R HN 0.490 nan 8.270 nan 0.000 0.458 235 G N 0.953 109.996 108.800 0.405 0.000 2.650 235 G HA2 -0.103 3.861 3.960 0.005 0.000 0.214 235 G HA3 -0.103 3.861 3.960 0.005 0.000 0.214 235 G C 0.047 175.038 174.900 0.152 0.000 1.136 235 G CA -0.244 44.998 45.100 0.236 0.000 0.789 235 G HN 0.233 nan 8.290 nan 0.000 0.536 236 N N 1.965 120.780 118.700 0.192 0.000 2.437 236 N HA 0.301 5.044 4.740 0.005 0.000 0.243 236 N C -2.534 173.034 175.510 0.098 0.000 1.041 236 N CA -1.435 51.681 53.050 0.110 0.000 0.940 236 N CB 1.807 40.353 38.487 0.098 0.000 1.133 236 N HN 0.114 nan 8.380 nan 0.000 0.506 237 P HA 0.176 nan 4.420 nan 0.000 0.272 237 P C -1.760 175.579 177.300 0.065 0.000 1.240 237 P CA -1.076 62.061 63.100 0.062 0.000 0.791 237 P CB 0.402 32.127 31.700 0.041 0.000 0.978 238 P HA -0.234 nan 4.420 nan 0.000 0.216 238 P C 1.540 178.874 177.300 0.055 0.000 1.157 238 P CA 1.847 64.992 63.100 0.075 0.000 0.880 238 P CB -0.227 31.512 31.700 0.065 0.000 0.791 239 E N -0.360 119.864 120.200 0.039 0.000 2.150 239 E HA -0.202 4.151 4.350 0.005 0.000 0.193 239 E C 1.695 178.307 176.600 0.019 0.000 0.985 239 E CA 1.185 57.602 56.400 0.028 0.000 0.814 239 E CB -0.946 28.768 29.700 0.022 0.000 0.752 239 E HN 0.283 nan 8.360 nan 0.000 0.466 240 Q N 0.810 120.620 119.800 0.018 0.000 2.123 240 Q HA 0.036 4.380 4.340 0.005 0.000 0.199 240 Q C 2.287 178.277 176.000 -0.015 0.000 0.966 240 Q CA 0.840 56.645 55.803 0.003 0.000 0.845 240 Q CB -0.208 28.534 28.738 0.006 0.000 0.907 240 Q HN 0.391 nan 8.270 nan 0.000 0.439 241 R N 0.912 121.408 120.500 -0.006 0.000 2.096 241 R HA -0.158 4.185 4.340 0.005 0.000 0.235 241 R C 2.196 178.463 176.300 -0.056 0.000 1.127 241 R CA 1.583 57.649 56.100 -0.057 0.000 0.968 241 R CB -0.143 30.164 30.300 0.011 0.000 0.861 241 R HN 0.492 nan 8.270 nan 0.000 0.440 242 E N 0.706 120.907 120.200 0.001 0.000 2.107 242 E HA -0.206 4.147 4.350 0.005 0.000 0.191 242 E C 2.046 178.642 176.600 -0.006 0.000 0.982 242 E CA 0.752 57.158 56.400 0.010 0.000 0.809 242 E CB -0.265 29.454 29.700 0.032 0.000 0.756 242 E HN 0.253 nan 8.360 nan 0.000 0.459 243 R N 1.521 122.016 120.500 -0.008 0.000 2.070 243 R HA -0.117 4.226 4.340 0.005 0.000 0.233 243 R C 2.315 178.604 176.300 -0.018 0.000 1.137 243 R CA 1.397 57.493 56.100 -0.007 0.000 0.945 243 R CB -0.324 29.974 30.300 -0.004 0.000 0.845 243 R HN 0.221 nan 8.270 nan 0.000 0.430 244 L N 0.604 121.801 121.223 -0.043 0.000 2.093 244 L HA -0.124 4.219 4.340 0.005 0.000 0.208 244 L C 2.492 179.315 176.870 -0.078 0.000 1.085 244 L CA 0.890 55.692 54.840 -0.064 0.000 0.755 244 L CB -0.340 41.659 42.059 -0.100 0.000 0.904 244 L HN 0.266 nan 8.230 nan 0.000 0.435 245 L N -0.733 120.430 121.223 -0.100 0.000 2.083 245 L HA -0.208 4.135 4.340 0.005 0.000 0.209 245 L C 2.605 179.459 176.870 -0.027 0.000 1.083 245 L CA 1.477 56.269 54.840 -0.080 0.000 0.752 245 L CB -0.789 41.235 42.059 -0.058 0.000 0.899 245 L HN 0.268 nan 8.230 nan 0.000 0.433 246 T N -0.043 114.503 114.554 -0.014 0.000 2.777 246 T HA -0.125 4.228 4.350 0.005 0.000 0.266 246 T C 1.895 176.597 174.700 0.005 0.000 1.040 246 T CA 1.291 63.389 62.100 -0.003 0.000 1.141 246 T CB -0.176 68.692 68.868 0.001 0.000 0.868 246 T HN 0.199 nan 8.240 nan 0.000 0.444 247 I N 1.342 121.928 120.570 0.026 0.000 2.252 247 I HA -0.149 4.024 4.170 0.005 0.000 0.245 247 I C 2.930 179.115 176.117 0.114 0.000 1.102 247 I CA 1.011 62.368 61.300 0.095 0.000 1.385 247 I CB -0.480 37.575 38.000 0.092 0.000 1.064 247 I HN 0.189 nan 8.210 nan 0.000 0.414 248 A N 0.848 123.694 122.820 0.044 0.000 1.877 248 A HA -0.176 4.147 4.320 0.005 0.000 0.216 248 A C 2.556 180.157 177.584 0.029 0.000 1.186 248 A CA 1.929 53.986 52.037 0.034 0.000 0.620 248 A CB -0.871 18.120 19.000 -0.015 0.000 0.822 248 A HN 0.425 nan 8.150 nan 0.000 0.443 249 A N -0.697 122.126 122.820 0.006 0.000 1.902 249 A HA -0.131 4.192 4.320 0.005 0.000 0.217 249 A C 2.359 179.921 177.584 -0.038 0.000 1.181 249 A CA 2.137 54.170 52.037 -0.006 0.000 0.623 249 A CB -0.679 18.317 19.000 -0.006 0.000 0.818 249 A HN 0.456 nan 8.150 nan 0.000 0.443 250 R N -1.068 119.384 120.500 -0.079 0.000 2.081 250 R HA -0.101 4.243 4.340 0.005 0.000 0.235 250 R C 1.769 177.869 176.300 -0.334 0.000 1.131 250 R CA 1.969 57.934 56.100 -0.225 0.000 0.960 250 R CB -1.075 29.038 30.300 -0.311 0.000 0.856 250 R HN 0.848 nan 8.270 nan 0.000 0.436 251 H N -1.478 117.590 119.070 -0.003 0.000 2.652 251 H HA 0.229 4.788 4.556 0.005 0.000 0.274 251 H C 0.121 175.448 175.328 -0.002 0.000 1.021 251 H CA 0.504 56.551 56.048 -0.002 0.000 1.187 251 H CB 0.079 29.840 29.762 -0.003 0.000 1.505 251 H HN 0.451 nan 8.280 nan 0.000 0.530 252 D N 0.744 121.183 120.400 0.066 0.000 2.739 252 D HA -0.140 4.503 4.640 0.005 0.000 0.240 252 D C -0.696 175.632 176.300 0.047 0.000 1.114 252 D CA 0.115 54.139 54.000 0.041 0.000 0.695 252 D CB -1.173 39.646 40.800 0.032 0.000 1.078 252 D HN 0.268 nan 8.370 nan 0.000 0.434 253 L N 0.052 121.305 121.223 0.050 0.000 2.375 253 L HA 0.536 4.880 4.340 0.005 0.000 0.268 253 L C 0.977 177.858 176.870 0.018 0.000 1.058 253 L CA -1.255 53.607 54.840 0.036 0.000 0.803 253 L CB 0.942 43.023 42.059 0.036 0.000 1.212 253 L HN 0.020 nan 8.230 nan 0.000 0.451 254 L N 1.498 122.729 121.223 0.012 0.000 2.439 254 L HA 0.268 4.611 4.340 0.005 0.000 0.269 254 L C -0.428 176.439 176.870 -0.006 0.000 1.179 254 L CA -0.428 54.414 54.840 0.005 0.000 0.828 254 L CB 1.012 43.073 42.059 0.002 0.000 1.106 254 L HN 0.244 nan 8.230 nan 0.000 0.467 255 V N 1.339 121.251 119.914 -0.003 0.000 2.378 255 V HA 0.422 4.545 4.120 0.005 0.000 0.288 255 V C 0.262 176.366 176.094 0.017 0.000 1.016 255 V CA -0.462 61.815 62.300 -0.037 0.000 0.840 255 V CB 1.558 33.358 31.823 -0.039 0.000 0.994 255 V HN 0.951 nan 8.190 nan 0.000 0.431 256 T N 1.778 116.331 114.554 -0.001 0.000 2.940 256 T HA 0.941 5.294 4.350 0.005 0.000 0.288 256 T C -0.061 174.742 174.700 0.172 0.000 1.045 256 T CA -0.385 61.773 62.100 0.096 0.000 1.018 256 T CB 2.269 71.190 68.868 0.088 0.000 1.151 256 T HN 0.959 nan 8.240 nan 0.000 0.529 257 G N -1.615 107.367 108.800 0.304 0.000 2.690 257 G HA2 0.779 4.742 3.960 0.005 0.000 0.291 257 G HA3 0.779 4.742 3.960 0.005 0.000 0.291 257 G C -0.666 174.429 174.900 0.326 0.000 1.403 257 G CA -0.570 44.765 45.100 0.392 0.000 0.864 257 G HN 1.312 nan 8.290 nan 0.000 0.480 258 G N -1.353 107.644 108.800 0.329 0.000 2.519 258 G HA2 0.559 4.522 3.960 0.005 0.000 0.292 258 G HA3 0.559 4.522 3.960 0.005 0.000 0.292 258 G C 0.575 175.583 174.900 0.180 0.000 1.507 258 G CA 0.834 46.115 45.100 0.301 0.000 0.806 258 G HN 1.475 nan 8.290 nan 0.000 0.523 259 S N -0.288 115.485 115.700 0.123 0.000 2.446 259 S HA 0.098 4.571 4.470 0.005 0.000 0.225 259 S C 0.986 175.584 174.600 -0.004 0.000 1.016 259 S CA 1.364 59.593 58.200 0.049 0.000 0.943 259 S CB 0.029 63.288 63.200 0.098 0.000 0.786 259 S HN 1.073 nan 8.310 nan 0.000 0.508 260 D N -0.317 120.071 120.400 -0.020 0.000 2.870 260 D HA -0.155 4.488 4.640 0.005 0.000 0.228 260 D C -0.672 175.848 176.300 0.366 0.000 1.147 260 D CA 0.632 54.608 54.000 -0.041 0.000 0.757 260 D CB -1.791 38.971 40.800 -0.063 0.000 1.091 260 D HN 0.701 nan 8.370 nan 0.000 0.429 261 W N 0.355 121.734 121.300 0.132 0.000 2.264 261 W HA 0.218 4.882 4.660 0.007 0.000 0.331 261 W C 0.817 177.445 176.519 0.181 0.000 1.364 261 W CA 0.553 57.995 57.345 0.161 0.000 1.253 261 W CB 0.199 29.710 29.460 0.085 0.000 1.215 261 W HN 0.105 nan 8.180 nan 0.000 0.561 262 H N 4.694 123.580 119.070 -0.307 0.000 2.510 262 H HA 0.306 4.865 4.556 0.005 0.000 0.266 262 H C 1.238 176.066 175.328 -0.834 0.000 1.146 262 H CA 0.215 56.009 56.048 -0.423 0.000 0.993 262 H CB 0.289 29.933 29.762 -0.198 0.000 1.727 262 H HN 0.731 nan 8.280 nan 0.000 0.590 263 G N 1.267 109.033 108.800 -1.723 0.000 2.591 263 G HA2 -0.440 3.523 3.960 0.005 0.000 0.298 263 G HA3 -0.440 3.523 3.960 0.005 0.000 0.298 263 G C 1.199 175.872 174.900 -0.378 0.000 1.195 263 G CA 0.532 44.945 45.100 -1.146 0.000 0.989 263 G HN 0.421 nan 8.290 nan 0.000 0.551 264 K N 1.553 121.829 120.400 -0.206 0.000 2.439 264 K HA 0.101 4.424 4.320 0.005 0.000 0.197 264 K C 2.521 179.061 176.600 -0.101 0.000 1.041 264 K CA 0.885 57.114 56.287 -0.096 0.000 0.970 264 K CB -0.287 32.175 32.500 -0.064 0.000 0.773 264 K HN 0.568 nan 8.250 nan 0.000 0.479 265 G N 1.165 109.888 108.800 -0.128 0.000 2.744 265 G HA2 -0.093 3.870 3.960 0.005 0.000 0.211 265 G HA3 -0.093 3.870 3.960 0.005 0.000 0.211 265 G C 0.355 175.187 174.900 -0.114 0.000 1.143 265 G CA 0.358 45.389 45.100 -0.115 0.000 0.788 265 G HN 0.051 nan 8.290 nan 0.000 0.534 266 K N -0.935 119.411 120.400 -0.090 0.000 2.536 266 K HA 0.255 4.578 4.320 0.005 0.000 0.269 266 K C -2.148 174.443 176.600 -0.015 0.000 0.965 266 K CA -1.492 54.754 56.287 -0.068 0.000 0.860 266 K CB 2.727 35.176 32.500 -0.084 0.000 1.423 266 K HN -0.271 nan 8.250 nan 0.000 0.438 267 P HA -0.073 nan 4.420 nan 0.000 0.229 267 P C -0.380 176.958 177.300 0.063 0.000 1.160 267 P CA 0.556 63.671 63.100 0.025 0.000 0.777 267 P CB 0.074 31.779 31.700 0.010 0.000 0.814 268 N N 1.025 119.771 118.700 0.077 0.000 2.412 268 N HA 0.230 4.973 4.740 0.005 0.000 0.258 268 N C 0.781 176.435 175.510 0.239 0.000 1.236 268 N CA 0.658 53.779 53.050 0.118 0.000 0.882 268 N CB -0.079 38.482 38.487 0.122 0.000 1.066 268 N HN 0.054 nan 8.380 nan 0.000 0.465 269 G N 1.096 110.001 108.800 0.175 0.000 2.332 269 G HA2 0.399 4.362 3.960 0.005 0.000 0.310 269 G HA3 0.399 4.362 3.960 0.005 0.000 0.310 269 G C -0.239 174.711 174.900 0.083 0.000 1.123 269 G CA -0.635 44.569 45.100 0.173 0.000 0.873 269 G HN 0.536 nan 8.290 nan 0.000 0.460 270 L N 2.445 123.605 121.223 -0.106 0.000 2.601 270 L HA 0.362 4.705 4.340 0.005 0.000 0.277 270 L C 1.501 178.250 176.870 -0.201 0.000 1.219 270 L CA 1.969 56.559 54.840 -0.417 0.000 0.915 270 L CB 0.356 41.866 42.059 -0.914 0.000 1.160 270 L HN 1.342 nan 8.230 nan 0.000 0.494 271 G N 2.499 111.219 108.800 -0.134 0.000 2.159 271 G HA2 -0.328 3.635 3.960 0.005 0.000 0.256 271 G HA3 -0.328 3.635 3.960 0.005 0.000 0.256 271 G C 0.803 175.673 174.900 -0.051 0.000 0.977 271 G CA 0.635 45.680 45.100 -0.091 0.000 0.652 271 G HN 0.878 nan 8.290 nan 0.000 0.531 272 E N -0.304 119.881 120.200 -0.025 0.000 2.338 272 E HA 0.017 4.370 4.350 0.005 0.000 0.197 272 E C 0.772 177.371 176.600 -0.001 0.000 1.007 272 E CA 1.041 57.434 56.400 -0.012 0.000 0.849 272 E CB -0.034 29.668 29.700 0.003 0.000 0.774 272 E HN 0.621 nan 8.360 nan 0.000 0.506 273 N N -0.336 118.379 118.700 0.025 0.000 2.308 273 N HA 0.470 5.213 4.740 0.005 0.000 0.283 273 N C -1.765 173.805 175.510 0.099 0.000 1.105 273 N CA -0.571 52.523 53.050 0.072 0.000 0.840 273 N CB 2.197 40.774 38.487 0.150 0.000 1.633 273 N HN -0.058 nan 8.380 nan 0.000 0.476 274 L N 0.421 121.703 121.223 0.098 0.000 2.350 274 L HA 0.639 4.983 4.340 0.005 0.000 0.260 274 L C -0.450 176.530 176.870 0.183 0.000 1.015 274 L CA -0.837 54.066 54.840 0.105 0.000 0.821 274 L CB 2.346 44.411 42.059 0.011 0.000 1.370 274 L HN 0.407 nan 8.230 nan 0.000 0.416 275 T N -0.269 114.391 114.554 0.177 0.000 2.837 275 T HA 0.322 4.675 4.350 0.005 0.000 0.285 275 T C -0.649 174.107 174.700 0.093 0.000 0.984 275 T CA -0.629 61.560 62.100 0.149 0.000 1.049 275 T CB 1.152 70.056 68.868 0.061 0.000 0.947 275 T HN 0.682 nan 8.240 nan 0.000 0.472 276 D N 1.425 121.868 120.400 0.072 0.000 2.362 276 D HA 0.114 4.757 4.640 0.005 0.000 0.242 276 D C 0.555 176.853 176.300 -0.003 0.000 1.132 276 D CA -0.474 53.555 54.000 0.047 0.000 0.907 276 D CB 0.640 41.469 40.800 0.048 0.000 1.195 276 D HN 0.217 nan 8.370 nan 0.000 0.429 277 D N 0.868 121.309 120.400 0.068 0.000 2.172 277 D HA -0.174 4.469 4.640 0.005 0.000 0.196 277 D C 1.082 177.332 176.300 -0.084 0.000 0.999 277 D CA 1.194 55.215 54.000 0.036 0.000 0.856 277 D CB -0.112 40.803 40.800 0.192 0.000 0.934 277 D HN 0.488 nan 8.370 nan 0.000 0.453 278 D N -0.702 119.675 120.400 -0.038 0.000 2.183 278 D HA -0.046 4.598 4.640 0.005 0.000 0.203 278 D C 1.935 178.185 176.300 -0.083 0.000 0.969 278 D CA 0.864 54.835 54.000 -0.048 0.000 0.842 278 D CB -0.270 40.523 40.800 -0.012 0.000 0.957 278 D HN 0.168 nan 8.370 nan 0.000 0.484 279 T N 0.252 114.752 114.554 -0.089 0.000 2.857 279 T HA -0.053 4.301 4.350 0.005 0.000 0.266 279 T C 2.243 176.815 174.700 -0.212 0.000 1.048 279 T CA 0.480 62.517 62.100 -0.106 0.000 1.139 279 T CB -0.132 68.701 68.868 -0.059 0.000 0.874 279 T HN -0.036 nan 8.240 nan 0.000 0.455 280 V N 1.580 121.282 119.914 -0.354 0.000 2.343 280 V HA -0.179 3.944 4.120 0.005 0.000 0.247 280 V C 2.645 178.465 176.094 -0.458 0.000 1.051 280 V CA 1.545 63.486 62.300 -0.599 0.000 1.036 280 V CB -0.584 30.485 31.823 -1.258 0.000 0.654 280 V HN 0.378 nan 8.190 nan 0.000 0.451 281 R N -0.161 120.148 120.500 -0.319 0.000 2.113 281 R HA -0.278 4.065 4.340 0.005 0.000 0.244 281 R C 2.391 178.604 176.300 -0.146 0.000 1.142 281 R CA 2.148 58.134 56.100 -0.190 0.000 0.953 281 R CB -0.361 29.872 30.300 -0.110 0.000 0.860 281 R HN 0.490 nan 8.270 nan 0.000 0.438 282 E N 0.849 120.972 120.200 -0.128 0.000 2.106 282 E HA -0.121 4.232 4.350 0.005 0.000 0.192 282 E C 1.788 178.335 176.600 -0.088 0.000 0.984 282 E CA 1.137 57.486 56.400 -0.085 0.000 0.806 282 E CB -0.156 29.506 29.700 -0.062 0.000 0.750 282 E HN 0.311 nan 8.360 nan 0.000 0.458 283 I N 0.010 120.498 120.570 -0.137 0.000 2.226 283 I HA -0.279 3.894 4.170 0.005 0.000 0.245 283 I C 2.235 178.295 176.117 -0.095 0.000 1.100 283 I CA 0.895 62.123 61.300 -0.119 0.000 1.374 283 I CB -0.232 37.632 38.000 -0.226 0.000 1.057 283 I HN 0.145 nan 8.210 nan 0.000 0.413 284 L N -0.430 120.708 121.223 -0.142 0.000 2.093 284 L HA -0.238 4.105 4.340 0.005 0.000 0.208 284 L C 2.591 179.430 176.870 -0.051 0.000 1.085 284 L CA 1.129 55.908 54.840 -0.102 0.000 0.755 284 L CB -0.499 41.485 42.059 -0.125 0.000 0.904 284 L HN 0.396 nan 8.230 nan 0.000 0.435 285 C N -0.701 118.568 119.300 -0.051 0.000 2.475 285 C HA -0.050 4.413 4.460 0.005 0.000 0.279 285 C C 2.865 177.850 174.990 -0.009 0.000 1.322 285 C CA 0.284 59.286 59.018 -0.027 0.000 1.734 285 C CB -0.828 26.894 27.740 -0.030 0.000 2.005 285 C HN 0.416 nan 8.230 nan 0.000 0.495 286 R N 0.512 121.009 120.500 -0.006 0.000 2.115 286 R HA 0.055 4.398 4.340 0.005 0.000 0.226 286 R C 1.437 177.758 176.300 0.034 0.000 1.100 286 R CA 1.001 57.110 56.100 0.015 0.000 0.980 286 R CB -0.437 29.876 30.300 0.021 0.000 0.875 286 R HN 0.557 nan 8.270 nan 0.000 0.445 287 G N 0.348 109.170 108.800 0.037 0.000 2.588 287 G HA2 0.309 4.272 3.960 0.005 0.000 0.281 287 G HA3 0.309 4.272 3.960 0.005 0.000 0.281 287 G C -0.174 174.757 174.900 0.053 0.000 1.236 287 G CA -0.651 44.489 45.100 0.067 0.000 0.969 287 G HN -0.076 nan 8.290 nan 0.000 0.504 288 V N 0.432 120.389 119.914 0.072 0.000 2.811 288 V HA 0.058 4.181 4.120 0.005 0.000 0.302 288 V C 0.380 176.491 176.094 0.030 0.000 1.063 288 V CA -0.341 61.994 62.300 0.058 0.000 1.088 288 V CB 1.462 33.335 31.823 0.084 0.000 0.982 288 V HN 0.718 nan 8.190 nan 0.000 0.485 289 D N 3.606 124.020 120.400 0.023 0.000 2.359 289 D HA 0.140 4.783 4.640 0.005 0.000 0.250 289 D C 0.486 176.793 176.300 0.012 0.000 1.264 289 D CA 0.200 54.207 54.000 0.011 0.000 0.911 289 D CB 0.487 41.293 40.800 0.011 0.000 1.056 289 D HN 0.487 nan 8.370 nan 0.000 0.499 290 L N 4.038 125.260 121.223 -0.002 0.000 2.628 290 L HA 0.248 4.591 4.340 0.005 0.000 0.229 290 L C 0.611 177.480 176.870 -0.002 0.000 1.137 290 L CA -0.314 54.526 54.840 0.000 0.000 0.909 290 L CB -0.010 42.030 42.059 -0.031 0.000 1.137 290 L HN 0.379 nan 8.230 nan 0.000 0.470 291 I N 1.127 121.696 120.570 -0.002 0.000 2.578 291 I HA 0.054 4.227 4.170 0.005 0.000 0.286 291 I C 1.343 177.464 176.117 0.007 0.000 1.126 291 I CA 0.695 61.995 61.300 -0.001 0.000 1.380 291 I CB 0.002 38.001 38.000 -0.000 0.000 1.408 291 I HN 0.332 nan 8.210 nan 0.000 0.532 292 G N 3.156 111.962 108.800 0.009 0.000 2.141 292 G HA2 -0.079 3.884 3.960 0.005 0.000 0.231 292 G HA3 -0.079 3.884 3.960 0.005 0.000 0.231 292 G C 0.075 174.989 174.900 0.025 0.000 0.984 292 G CA 0.076 45.185 45.100 0.016 0.000 0.660 292 G HN 1.064 nan 8.290 nan 0.000 0.525 293 R N 0.000 120.519 120.500 0.031 0.000 2.786 293 R HA 0.000 4.343 4.340 0.005 0.000 0.208 293 R CA 0.000 56.131 56.100 0.052 0.000 0.921 293 R CB 0.000 30.330 30.300 0.050 0.000 0.687 293 R HN 0.000 nan 8.270 nan 0.000 0.535