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 2bzi_1_B DATA FIRST_RESID 33 DATA SEQUENCE PLESQYQVGP LLGSGGFGSV YSGIRVSDNL PVAIKHVEKD RISDWGELPN DATA SEQUENCE GTRVPMEVVL LKKVSSGFSG VIRLLDWFER PDSFVLILER PEPVQDLFDF DATA SEQUENCE ITERGALQEE LARSFFWQVL EAVRHCHNCG VLHRDIKDEN ILIDLNRGEL DATA SEQUENCE KLIDFGSGAL LKDTVYTDFD GTRVYSPPEW IRYHRYHGRS AAVWSLGILL DATA SEQUENCE YDMVCGDIPF EHDEEIIGGQ VFFRQRVSXE CQHLIRWCLA LRPSDRPTFE DATA SEQUENCE EIQNHPWMQD VLLPQETAEI HLH 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 33 P HA 0.000 nan 4.420 nan 0.000 0.216 33 P C 0.000 177.198 177.300 -0.169 0.000 1.155 33 P CA 0.000 63.076 63.100 -0.040 0.000 0.800 33 P CB 0.000 31.672 31.700 -0.047 0.000 0.726 34 L N 1.443 122.391 121.223 -0.459 0.000 1.955 34 L HA -0.179 4.164 4.340 0.005 0.000 0.213 34 L C 1.816 178.533 176.870 -0.254 0.000 1.072 34 L CA 1.983 56.342 54.840 -0.802 0.000 0.755 34 L CB 0.167 41.701 42.059 -0.875 0.000 0.888 34 L HN 0.603 nan 8.230 nan 0.000 0.432 35 E N -0.955 119.145 120.200 -0.168 0.000 2.479 35 E HA -0.064 4.289 4.350 0.005 0.000 0.193 35 E C 1.726 178.296 176.600 -0.050 0.000 1.049 35 E CA 0.875 57.234 56.400 -0.068 0.000 0.870 35 E CB -0.042 29.616 29.700 -0.070 0.000 0.944 35 E HN 0.604 nan 8.360 nan 0.000 0.492 36 S N 0.206 115.864 115.700 -0.069 0.000 2.446 36 S HA -0.085 4.388 4.470 0.005 0.000 0.225 36 S C 1.986 176.530 174.600 -0.092 0.000 1.016 36 S CA 0.554 58.716 58.200 -0.063 0.000 0.943 36 S CB -0.074 63.092 63.200 -0.057 0.000 0.786 36 S HN 0.225 nan 8.310 nan 0.000 0.508 37 Q N -0.554 119.169 119.800 -0.129 0.000 2.402 37 Q HA 0.254 4.597 4.340 0.005 0.000 0.206 37 Q C -0.963 174.686 176.000 -0.584 0.000 0.919 37 Q CA 0.288 55.907 55.803 -0.308 0.000 0.923 37 Q CB 0.330 28.903 28.738 -0.275 0.000 1.048 37 Q HN 0.700 nan 8.270 nan 0.000 0.515 38 Y N -0.025 120.259 120.300 -0.026 0.000 2.396 38 Y HA 0.274 4.827 4.550 0.005 0.000 0.332 38 Y C -0.806 175.084 175.900 -0.017 0.000 1.034 38 Y CA -0.942 57.154 58.100 -0.007 0.000 1.057 38 Y CB 1.759 40.218 38.460 -0.001 0.000 1.220 38 Y HN -0.130 nan 8.280 nan 0.000 0.440 39 Q N 3.833 123.717 119.800 0.140 0.000 2.322 39 Q HA 0.475 4.818 4.340 0.005 0.000 0.256 39 Q C -0.693 175.366 176.000 0.098 0.000 0.960 39 Q CA -0.794 55.059 55.803 0.084 0.000 0.934 39 Q CB 1.054 29.825 28.738 0.056 0.000 1.200 39 Q HN 0.671 nan 8.270 nan 0.000 0.435 40 V N 1.819 121.769 119.914 0.060 0.000 2.649 40 V HA 0.829 4.952 4.120 0.005 0.000 0.292 40 V C 0.334 176.469 176.094 0.069 0.000 1.055 40 V CA 0.109 62.438 62.300 0.049 0.000 1.023 40 V CB 1.067 32.858 31.823 -0.053 0.000 0.992 40 V HN 0.769 nan 8.190 nan 0.000 0.480 41 G N 3.718 112.590 108.800 0.120 0.000 3.122 41 G HA2 0.728 4.691 3.960 0.005 0.000 0.180 41 G HA3 0.728 4.691 3.960 0.005 0.000 0.180 41 G C -2.921 172.097 174.900 0.197 0.000 1.279 41 G CA -1.448 43.728 45.100 0.128 0.000 0.987 41 G HN 0.695 nan 8.290 nan 0.000 0.589 42 P HA 0.235 nan 4.420 nan 0.000 0.269 42 P C -0.318 177.078 177.300 0.160 0.000 1.215 42 P CA -0.495 62.698 63.100 0.155 0.000 0.780 42 P CB 0.643 32.395 31.700 0.086 0.000 0.898 43 L N 2.862 124.107 121.223 0.036 0.000 2.462 43 L HA 0.016 4.359 4.340 0.005 0.000 0.272 43 L C 0.782 177.578 176.870 -0.123 0.000 1.166 43 L CA 0.662 55.332 54.840 -0.283 0.000 0.880 43 L CB -0.348 41.506 42.059 -0.342 0.000 1.142 43 L HN 0.350 nan 8.230 nan 0.000 0.473 44 L N 4.762 125.916 121.223 -0.115 0.000 2.307 44 L HA 0.395 4.738 4.340 0.005 0.000 0.211 44 L C 1.073 177.939 176.870 -0.007 0.000 1.099 44 L CA 0.524 55.348 54.840 -0.027 0.000 0.816 44 L CB -0.468 41.591 42.059 0.000 0.000 0.952 44 L HN 0.878 nan 8.230 nan 0.000 0.455 45 G N -0.999 107.790 108.800 -0.018 0.000 2.320 45 G HA2 0.375 4.338 3.960 0.005 0.000 0.297 45 G HA3 0.375 4.338 3.960 0.005 0.000 0.297 45 G C -1.563 173.401 174.900 0.108 0.000 1.344 45 G CA 0.058 45.197 45.100 0.064 0.000 0.851 45 G HN 0.050 nan 8.290 nan 0.000 0.567 46 S N -1.662 114.080 115.700 0.069 0.000 2.588 46 S HA 1.013 5.486 4.470 0.005 0.000 0.269 46 S C 0.061 174.349 174.600 -0.520 0.000 1.157 46 S CA 0.490 58.560 58.200 -0.217 0.000 0.824 46 S CB 1.700 64.787 63.200 -0.188 0.000 1.126 46 S HN 2.727 nan 8.310 nan 0.000 0.464 47 G N 0.122 108.313 108.800 -1.015 0.000 2.441 47 G HA2 0.489 4.452 3.960 0.005 0.000 0.225 47 G HA3 0.489 4.452 3.960 0.005 0.000 0.225 47 G C 0.640 175.095 174.900 -0.741 0.000 1.200 47 G CA 0.194 44.835 45.100 -0.767 0.000 0.947 47 G HN 1.503 nan 8.290 nan 0.000 0.484 48 G N 0.079 108.591 108.800 -0.480 0.000 2.432 48 G HA2 0.066 4.028 3.960 0.005 0.000 0.219 48 G HA3 0.066 4.028 3.960 0.005 0.000 0.219 48 G C 1.648 176.411 174.900 -0.228 0.000 1.135 48 G CA 1.894 46.836 45.100 -0.263 0.000 0.767 48 G HN 0.912 nan 8.290 nan 0.000 0.550 49 F N 0.348 120.254 119.950 -0.073 0.000 2.546 49 F HA 0.383 4.913 4.527 0.006 0.000 0.298 49 F C 1.315 177.094 175.800 -0.034 0.000 1.120 49 F CA -0.094 57.866 58.000 -0.068 0.000 1.456 49 F CB -0.398 38.562 39.000 -0.067 0.000 1.088 49 F HN 0.442 nan 8.300 nan 0.000 0.572 50 G N 0.039 108.656 108.800 -0.305 0.000 2.384 50 G HA2 0.066 4.029 3.960 0.005 0.000 0.200 50 G HA3 0.066 4.029 3.960 0.005 0.000 0.200 50 G C -1.031 173.791 174.900 -0.130 0.000 1.205 50 G CA -0.446 44.596 45.100 -0.097 0.000 1.116 50 G HN 0.390 nan 8.290 nan 0.000 0.547 51 S N -0.713 115.052 115.700 0.108 0.000 2.502 51 S HA 0.692 5.165 4.470 0.005 0.000 0.304 51 S C -0.366 174.374 174.600 0.234 0.000 1.097 51 S CA -0.474 57.786 58.200 0.100 0.000 1.045 51 S CB 1.957 65.186 63.200 0.048 0.000 1.019 51 S HN 1.164 nan 8.310 nan 0.000 0.481 52 V N 3.944 123.943 119.914 0.141 0.000 2.448 52 V HA 0.485 4.608 4.120 0.005 0.000 0.295 52 V C -1.372 174.699 176.094 -0.039 0.000 1.025 52 V CA -0.601 61.790 62.300 0.153 0.000 0.859 52 V CB 0.823 32.720 31.823 0.124 0.000 0.988 52 V HN 0.860 nan 8.190 nan 0.000 0.431 53 Y N 1.680 122.063 120.300 0.138 0.000 2.429 53 Y HA 0.499 5.052 4.550 0.004 0.000 0.342 53 Y C 0.812 176.758 175.900 0.077 0.000 1.004 53 Y CA -0.410 57.752 58.100 0.103 0.000 1.075 53 Y CB 2.092 40.621 38.460 0.116 0.000 1.214 53 Y HN 0.587 nan 8.280 nan 0.000 0.455 54 S N 1.017 116.843 115.700 0.210 0.000 2.579 54 S HA 0.671 5.144 4.470 0.005 0.000 0.275 54 S C 0.108 174.805 174.600 0.163 0.000 1.345 54 S CA 0.241 58.530 58.200 0.148 0.000 1.031 54 S CB 0.147 63.414 63.200 0.112 0.000 0.892 54 S HN 0.967 nan 8.310 nan 0.000 0.529 55 G N 1.615 110.492 108.800 0.128 0.000 2.608 55 G HA2 0.596 4.559 3.960 0.005 0.000 0.291 55 G HA3 0.596 4.559 3.960 0.005 0.000 0.291 55 G C -1.596 173.387 174.900 0.138 0.000 1.425 55 G CA -0.570 44.609 45.100 0.132 0.000 0.787 55 G HN 1.010 nan 8.290 nan 0.000 0.484 56 I N -2.509 118.160 120.570 0.166 0.000 2.686 56 I HA 0.763 4.936 4.170 0.005 0.000 0.295 56 I C -0.284 175.964 176.117 0.218 0.000 1.114 56 I CA -1.259 60.137 61.300 0.159 0.000 1.038 56 I CB 2.402 40.460 38.000 0.097 0.000 1.238 56 I HN 0.521 nan 8.210 nan 0.000 0.420 57 R N 3.525 124.147 120.500 0.202 0.000 2.316 57 R HA 0.360 4.703 4.340 0.005 0.000 0.314 57 R C 1.076 177.353 176.300 -0.037 0.000 1.069 57 R CA -0.011 56.122 56.100 0.055 0.000 0.959 57 R CB 1.263 31.611 30.300 0.079 0.000 0.987 57 R HN 0.831 nan 8.270 nan 0.000 0.446 58 V N 1.291 121.134 119.914 -0.119 0.000 2.548 58 V HA -0.147 3.976 4.120 0.005 0.000 0.249 58 V C 1.809 177.865 176.094 -0.064 0.000 1.055 58 V CA 1.746 64.003 62.300 -0.071 0.000 1.065 58 V CB -0.336 31.440 31.823 -0.079 0.000 0.681 58 V HN 0.827 nan 8.190 nan 0.000 0.462 59 S N 1.707 117.351 115.700 -0.093 0.000 2.447 59 S HA -0.167 4.306 4.470 0.005 0.000 0.233 59 S C 1.275 175.856 174.600 -0.031 0.000 1.006 59 S CA 1.236 59.398 58.200 -0.063 0.000 0.957 59 S CB -0.463 62.691 63.200 -0.077 0.000 0.773 59 S HN 0.929 nan 8.310 nan 0.000 0.507 60 D N -0.881 119.508 120.400 -0.019 0.000 2.640 60 D HA 0.051 4.694 4.640 0.005 0.000 0.282 60 D C -0.323 175.986 176.300 0.016 0.000 1.558 60 D CA -0.293 53.708 54.000 0.002 0.000 0.820 60 D CB -1.392 39.414 40.800 0.010 0.000 1.243 60 D HN 0.162 nan 8.370 nan 0.000 0.456 61 N N 0.654 119.364 118.700 0.018 0.000 2.693 61 N HA -0.213 4.530 4.740 0.005 0.000 0.249 61 N C -0.045 175.496 175.510 0.052 0.000 1.119 61 N CA 0.428 53.499 53.050 0.034 0.000 0.717 61 N CB -1.624 36.880 38.487 0.028 0.000 1.071 61 N HN 0.441 nan 8.380 nan 0.000 0.555 62 L N 1.486 122.747 121.223 0.063 0.000 2.513 62 L HA 0.228 4.571 4.340 0.005 0.000 0.272 62 L C -1.862 175.068 176.870 0.100 0.000 1.187 62 L CA -0.749 54.139 54.840 0.079 0.000 0.895 62 L CB 0.223 42.337 42.059 0.092 0.000 1.147 62 L HN -0.092 nan 8.230 nan 0.000 0.483 63 P HA 0.194 nan 4.420 nan 0.000 0.271 63 P C -1.215 176.143 177.300 0.096 0.000 1.220 63 P CA -0.065 63.087 63.100 0.087 0.000 0.768 63 P CB 0.938 32.678 31.700 0.066 0.000 0.848 64 V N -0.105 119.871 119.914 0.103 0.000 3.130 64 V HA 0.953 5.076 4.120 0.005 0.000 0.310 64 V C -0.921 175.211 176.094 0.064 0.000 1.158 64 V CA -1.602 60.746 62.300 0.081 0.000 1.029 64 V CB 1.869 33.741 31.823 0.081 0.000 1.057 64 V HN 0.531 nan 8.190 nan 0.000 0.436 65 A N 2.405 125.249 122.820 0.042 0.000 2.330 65 A HA 0.922 5.244 4.320 0.005 0.000 0.327 65 A C -0.710 176.895 177.584 0.035 0.000 1.155 65 A CA -0.702 51.367 52.037 0.053 0.000 0.803 65 A CB 0.894 19.917 19.000 0.038 0.000 1.208 65 A HN 0.925 nan 8.150 nan 0.000 0.477 66 I N 2.030 122.654 120.570 0.090 0.000 2.382 66 I HA 0.332 4.505 4.170 0.005 0.000 0.285 66 I C -0.008 176.215 176.117 0.177 0.000 1.007 66 I CA -0.271 61.067 61.300 0.063 0.000 1.142 66 I CB 1.705 39.737 38.000 0.054 0.000 1.289 66 I HN 0.649 nan 8.210 nan 0.000 0.453 67 K N 6.192 126.641 120.400 0.081 0.000 2.265 67 K HA 0.418 4.741 4.320 0.005 0.000 0.267 67 K C -0.895 175.748 176.600 0.073 0.000 0.994 67 K CA -0.551 55.830 56.287 0.157 0.000 0.860 67 K CB 0.775 33.349 32.500 0.122 0.000 1.099 67 K HN 0.577 nan 8.250 nan 0.000 0.448 68 H N 2.489 121.684 119.070 0.209 0.000 2.467 68 H HA 0.313 4.871 4.556 0.004 0.000 0.326 68 H C -1.031 174.383 175.328 0.143 0.000 1.094 68 H CA -0.705 55.449 56.048 0.178 0.000 1.253 68 H CB 2.033 31.905 29.762 0.184 0.000 1.439 68 H HN 0.253 nan 8.280 nan 0.000 0.479 69 V N 4.021 124.069 119.914 0.224 0.000 2.686 69 V HA 0.165 4.288 4.120 0.005 0.000 0.306 69 V C -0.444 175.744 176.094 0.156 0.000 1.065 69 V CA -0.728 61.660 62.300 0.147 0.000 0.894 69 V CB 2.164 34.033 31.823 0.077 0.000 1.004 69 V HN 0.793 nan 8.190 nan 0.000 0.424 70 E N 4.355 124.624 120.200 0.115 0.000 2.373 70 E HA 0.202 4.555 4.350 0.005 0.000 0.267 70 E C 0.337 177.025 176.600 0.146 0.000 1.032 70 E CA -0.299 56.173 56.400 0.121 0.000 0.889 70 E CB 1.369 31.119 29.700 0.083 0.000 0.984 70 E HN 0.599 nan 8.360 nan 0.000 0.425 71 K N 1.888 122.411 120.400 0.205 0.000 2.057 71 K HA -0.173 4.150 4.320 0.005 0.000 0.207 71 K C 1.174 177.948 176.600 0.289 0.000 1.049 71 K CA 1.432 57.916 56.287 0.328 0.000 0.931 71 K CB 0.000 32.737 32.500 0.395 0.000 0.714 71 K HN 0.406 nan 8.250 nan 0.000 0.440 72 D N 0.605 121.118 120.400 0.189 0.000 2.149 72 D HA -0.168 4.475 4.640 0.005 0.000 0.194 72 D C 1.518 177.888 176.300 0.117 0.000 1.001 72 D CA 1.321 55.407 54.000 0.144 0.000 0.849 72 D CB -0.096 40.759 40.800 0.091 0.000 0.939 72 D HN 0.162 nan 8.370 nan 0.000 0.449 73 R N -0.263 120.286 120.500 0.081 0.000 2.313 73 R HA 0.221 4.564 4.340 0.005 0.000 0.199 73 R C 0.258 176.555 176.300 -0.005 0.000 0.958 73 R CA -0.047 56.072 56.100 0.030 0.000 1.047 73 R CB 0.229 30.532 30.300 0.005 0.000 0.955 73 R HN 0.204 nan 8.270 nan 0.000 0.481 74 I N 1.619 122.191 120.570 0.003 0.000 2.337 74 I HA -0.031 4.142 4.170 0.005 0.000 0.291 74 I C 1.346 177.413 176.117 -0.084 0.000 1.046 74 I CA -0.122 61.075 61.300 -0.172 0.000 1.324 74 I CB 1.663 39.356 38.000 -0.512 0.000 1.409 74 I HN 0.147 nan 8.210 nan 0.000 0.494 75 S N 3.549 119.176 115.700 -0.122 0.000 2.336 75 S HA 0.014 4.486 4.470 0.005 0.000 0.216 75 S C 0.433 175.021 174.600 -0.019 0.000 1.032 75 S CA 0.346 58.530 58.200 -0.027 0.000 0.973 75 S CB -0.073 63.096 63.200 -0.052 0.000 0.888 75 S HN 0.554 nan 8.310 nan 0.000 0.455 76 D N 0.787 121.082 120.400 -0.174 0.000 2.233 76 D HA 0.548 5.191 4.640 0.005 0.000 0.240 76 D C -1.544 174.571 176.300 -0.308 0.000 1.074 76 D CA -0.224 53.701 54.000 -0.125 0.000 0.838 76 D CB 0.754 41.486 40.800 -0.114 0.000 1.124 76 D HN 0.394 nan 8.370 nan 0.000 0.475 77 W N 1.382 122.632 121.300 -0.083 0.000 2.689 77 W HA 0.683 5.346 4.660 0.004 0.000 0.340 77 W C 0.607 177.062 176.519 -0.106 0.000 1.060 77 W CA -0.678 56.600 57.345 -0.111 0.000 1.218 77 W CB 2.000 31.414 29.460 -0.077 0.000 1.410 77 W HN 0.386 nan 8.180 nan 0.000 0.528 78 G N 0.418 109.271 108.800 0.088 0.000 3.222 78 G HA2 0.764 4.726 3.960 0.005 0.000 0.263 78 G HA3 0.764 4.726 3.960 0.005 0.000 0.263 78 G C -1.445 173.465 174.900 0.017 0.000 1.312 78 G CA -0.822 44.289 45.100 0.020 0.000 0.934 78 G HN 0.480 nan 8.290 nan 0.000 0.577 79 E N -2.623 117.566 120.200 -0.018 0.000 2.372 79 E HA 0.589 4.942 4.350 0.005 0.000 0.279 79 E C -0.886 175.698 176.600 -0.027 0.000 0.946 79 E CA -0.990 55.402 56.400 -0.013 0.000 0.769 79 E CB 1.049 30.759 29.700 0.016 0.000 1.230 79 E HN 0.950 nan 8.360 nan 0.000 0.442 80 L N 1.940 123.156 121.223 -0.012 0.000 2.439 80 L HA 0.438 4.781 4.340 0.005 0.000 0.261 80 L C -1.241 175.641 176.870 0.019 0.000 1.153 80 L CA -1.164 53.679 54.840 0.005 0.000 0.808 80 L CB -0.940 41.152 42.059 0.055 0.000 1.126 80 L HN 0.682 nan 8.230 nan 0.000 0.460 81 P HA -0.258 nan 4.420 nan 0.000 0.219 81 P C 0.902 178.215 177.300 0.023 0.000 1.161 81 P CA 2.113 65.221 63.100 0.014 0.000 0.909 81 P CB -0.182 31.526 31.700 0.013 0.000 0.793 82 N N -0.647 118.075 118.700 0.037 0.000 2.551 82 N HA -0.006 4.737 4.740 0.005 0.000 0.199 82 N C 1.136 176.673 175.510 0.046 0.000 1.277 82 N CA 1.018 54.093 53.050 0.041 0.000 0.870 82 N CB -1.394 37.124 38.487 0.051 0.000 1.028 82 N HN 0.294 nan 8.380 nan 0.000 0.452 83 G N -0.421 108.403 108.800 0.040 0.000 2.179 83 G HA2 -0.282 3.681 3.960 0.005 0.000 0.257 83 G HA3 -0.282 3.681 3.960 0.005 0.000 0.257 83 G C -0.153 174.780 174.900 0.056 0.000 1.010 83 G CA 0.612 45.734 45.100 0.037 0.000 0.736 83 G HN 0.495 nan 8.290 nan 0.000 0.513 84 T N 0.159 114.763 114.554 0.084 0.000 2.794 84 T HA 0.407 4.760 4.350 0.005 0.000 0.296 84 T C 0.726 175.490 174.700 0.106 0.000 0.949 84 T CA -0.342 61.834 62.100 0.127 0.000 1.101 84 T CB 1.517 70.514 68.868 0.216 0.000 0.905 84 T HN 0.516 nan 8.240 nan 0.000 0.516 85 R N 3.083 123.657 120.500 0.123 0.000 2.343 85 R HA 0.341 4.684 4.340 0.005 0.000 0.326 85 R C -0.278 176.154 176.300 0.218 0.000 1.055 85 R CA -0.236 55.946 56.100 0.137 0.000 0.961 85 R CB -0.304 30.035 30.300 0.065 0.000 0.978 85 R HN 0.591 nan 8.270 nan 0.000 0.443 86 V N 2.191 122.148 119.914 0.072 0.000 3.074 86 V HA 0.677 4.800 4.120 0.005 0.000 0.314 86 V C -2.629 173.237 176.094 -0.380 0.000 1.117 86 V CA -3.189 58.924 62.300 -0.312 0.000 1.014 86 V CB 1.819 33.267 31.823 -0.625 0.000 1.057 86 V HN 0.622 nan 8.190 nan 0.000 0.438 87 P HA 0.176 nan 4.420 nan 0.000 0.268 87 P C 0.530 177.507 177.300 -0.538 0.000 1.208 87 P CA -0.158 62.403 63.100 -0.899 0.000 0.777 87 P CB 0.418 31.537 31.700 -0.968 0.000 0.875 88 M N 2.556 121.910 119.600 -0.411 0.000 2.159 88 M HA -0.184 4.299 4.480 0.005 0.000 0.263 88 M C 1.823 177.966 176.300 -0.262 0.000 1.063 88 M CA 1.803 56.947 55.300 -0.260 0.000 1.110 88 M CB -1.129 31.364 32.600 -0.180 0.000 1.374 88 M HN 0.491 nan 8.290 nan 0.000 0.411 89 E N -0.874 119.155 120.200 -0.284 0.000 2.130 89 E HA -0.189 4.164 4.350 0.005 0.000 0.196 89 E C 1.673 178.110 176.600 -0.272 0.000 0.998 89 E CA 1.818 58.087 56.400 -0.218 0.000 0.806 89 E CB -0.123 29.471 29.700 -0.177 0.000 0.738 89 E HN 0.415 nan 8.360 nan 0.000 0.459 90 V N 0.387 120.070 119.914 -0.384 0.000 2.295 90 V HA -0.257 3.865 4.120 0.005 0.000 0.246 90 V C 2.436 178.326 176.094 -0.340 0.000 1.049 90 V CA 1.543 63.578 62.300 -0.442 0.000 1.024 90 V CB -0.365 31.002 31.823 -0.760 0.000 0.648 90 V HN 0.231 nan 8.190 nan 0.000 0.447 91 V N -0.020 119.715 119.914 -0.299 0.000 2.287 91 V HA -0.279 3.844 4.120 0.005 0.000 0.248 91 V C 2.303 178.278 176.094 -0.197 0.000 1.053 91 V CA 2.194 64.368 62.300 -0.210 0.000 1.027 91 V CB -0.579 31.146 31.823 -0.162 0.000 0.646 91 V HN 0.452 nan 8.190 nan 0.000 0.447 92 L N -0.976 120.118 121.223 -0.214 0.000 2.056 92 L HA -0.159 4.184 4.340 0.005 0.000 0.207 92 L C 2.421 179.053 176.870 -0.396 0.000 1.078 92 L CA 1.375 56.068 54.840 -0.245 0.000 0.749 92 L CB -0.593 41.358 42.059 -0.179 0.000 0.901 92 L HN 0.291 nan 8.230 nan 0.000 0.433 93 L N -0.212 120.769 121.223 -0.403 0.000 2.046 93 L HA -0.205 4.138 4.340 0.005 0.000 0.208 93 L C 2.688 179.405 176.870 -0.255 0.000 1.077 93 L CA 1.367 55.963 54.840 -0.407 0.000 0.747 93 L CB -0.412 41.479 42.059 -0.281 0.000 0.896 93 L HN 0.199 nan 8.230 nan 0.000 0.432 94 K N 0.164 120.449 120.400 -0.191 0.000 2.063 94 K HA -0.206 4.117 4.320 0.005 0.000 0.208 94 K C 2.137 178.666 176.600 -0.118 0.000 1.048 94 K CA 1.441 57.657 56.287 -0.118 0.000 0.928 94 K CB -0.079 32.370 32.500 -0.085 0.000 0.713 94 K HN 0.239 nan 8.250 nan 0.000 0.442 95 K N 0.494 120.805 120.400 -0.149 0.000 2.097 95 K HA -0.111 4.211 4.320 0.005 0.000 0.206 95 K C 1.959 178.471 176.600 -0.146 0.000 1.049 95 K CA 1.544 57.750 56.287 -0.135 0.000 0.933 95 K CB 0.015 32.433 32.500 -0.136 0.000 0.717 95 K HN 0.137 nan 8.250 nan 0.000 0.442 96 V N -2.998 116.804 119.914 -0.187 0.000 3.608 96 V HA 0.104 4.227 4.120 0.005 0.000 0.269 96 V C 1.307 177.442 176.094 0.068 0.000 1.245 96 V CA 0.739 62.978 62.300 -0.101 0.000 1.138 96 V CB 0.728 32.442 31.823 -0.183 0.000 0.841 96 V HN -0.006 nan 8.190 nan 0.000 0.451 97 S N 0.504 116.179 115.700 -0.041 0.000 2.593 97 S HA 0.232 4.705 4.470 0.005 0.000 0.217 97 S C 1.037 175.614 174.600 -0.039 0.000 0.966 97 S CA 0.167 58.345 58.200 -0.036 0.000 0.914 97 S CB -0.156 63.005 63.200 -0.065 0.000 0.776 97 S HN 0.597 nan 8.310 nan 0.000 0.523 98 S N 1.721 117.412 115.700 -0.015 0.000 2.523 98 S HA 0.574 5.047 4.470 0.005 0.000 0.275 98 S C 0.677 175.256 174.600 -0.035 0.000 1.281 98 S CA 0.111 58.287 58.200 -0.040 0.000 1.050 98 S CB 0.759 63.943 63.200 -0.026 0.000 0.937 98 S HN 0.708 nan 8.310 nan 0.000 0.492 99 G N 2.506 111.214 108.800 -0.153 0.000 2.795 99 G HA2 -0.180 3.783 3.960 0.005 0.000 0.664 99 G HA3 -0.180 3.783 3.960 0.005 0.000 0.664 99 G C -0.783 173.935 174.900 -0.304 0.000 1.381 99 G CA -0.921 44.048 45.100 -0.220 0.000 0.853 99 G HN 0.496 nan 8.290 nan 0.000 0.545 100 F N 1.503 121.421 119.950 -0.053 0.000 2.399 100 F HA 0.656 5.186 4.527 0.005 0.000 0.342 100 F C 1.247 176.939 175.800 -0.181 0.000 1.106 100 F CA 0.618 58.566 58.000 -0.087 0.000 1.196 100 F CB 1.790 40.757 39.000 -0.056 0.000 1.163 100 F HN 1.134 nan 8.300 nan 0.000 0.547 101 S N 0.258 115.937 115.700 -0.036 0.000 2.703 101 S HA 0.548 5.021 4.470 0.005 0.000 0.273 101 S C 0.042 174.562 174.600 -0.133 0.000 1.178 101 S CA -0.454 57.599 58.200 -0.245 0.000 0.838 101 S CB 1.004 63.720 63.200 -0.806 0.000 1.178 101 S HN 0.832 nan 8.310 nan 0.000 0.494 102 G N 0.013 108.722 108.800 -0.151 0.000 3.379 102 G HA2 0.469 4.431 3.960 0.005 0.000 0.253 102 G HA3 0.469 4.431 3.960 0.005 0.000 0.253 102 G C -0.323 174.548 174.900 -0.047 0.000 1.262 102 G CA -0.007 45.039 45.100 -0.089 0.000 0.959 102 G HN 0.752 nan 8.290 nan 0.000 0.524 103 V N 1.756 121.656 119.914 -0.023 0.000 2.495 103 V HA 0.294 4.417 4.120 0.005 0.000 0.298 103 V C 0.099 176.226 176.094 0.054 0.000 1.031 103 V CA -1.286 61.061 62.300 0.078 0.000 0.871 103 V CB 2.006 33.933 31.823 0.172 0.000 0.988 103 V HN 0.075 nan 8.190 nan 0.000 0.432 104 I N 4.529 125.145 120.570 0.077 0.000 2.662 104 I HA 0.107 4.280 4.170 0.005 0.000 0.285 104 I C 0.902 177.044 176.117 0.041 0.000 1.161 104 I CA 0.589 61.920 61.300 0.052 0.000 1.415 104 I CB -0.065 37.964 38.000 0.049 0.000 1.385 104 I HN 0.605 nan 8.210 nan 0.000 0.552 105 R N 4.968 125.480 120.500 0.020 0.000 2.410 105 R HA 0.368 4.711 4.340 0.005 0.000 0.288 105 R C -0.397 175.903 176.300 -0.001 0.000 1.051 105 R CA -0.970 55.128 56.100 -0.004 0.000 1.021 105 R CB 0.993 31.288 30.300 -0.009 0.000 1.032 105 R HN 0.345 nan 8.270 nan 0.000 0.481 106 L N 4.050 125.262 121.223 -0.019 0.000 2.313 106 L HA 0.115 4.458 4.340 0.005 0.000 0.282 106 L C 0.293 177.174 176.870 0.020 0.000 1.092 106 L CA 0.535 55.375 54.840 0.000 0.000 0.831 106 L CB 0.564 42.612 42.059 -0.018 0.000 1.159 106 L HN 0.713 nan 8.230 nan 0.000 0.442 107 L N 2.958 124.202 121.223 0.035 0.000 2.298 107 L HA 0.343 4.686 4.340 0.005 0.000 0.209 107 L C 0.064 176.958 176.870 0.039 0.000 1.084 107 L CA 0.255 55.122 54.840 0.046 0.000 0.816 107 L CB -0.014 42.092 42.059 0.079 0.000 0.967 107 L HN 0.661 nan 8.230 nan 0.000 0.460 108 D N -1.819 118.599 120.400 0.030 0.000 2.755 108 D HA 0.278 4.921 4.640 0.005 0.000 0.277 108 D C -2.041 174.232 176.300 -0.044 0.000 1.261 108 D CA -0.393 53.551 54.000 -0.093 0.000 0.759 108 D CB 1.549 42.271 40.800 -0.130 0.000 1.279 108 D HN -0.002 nan 8.370 nan 0.000 0.420 109 W N 0.994 122.050 121.300 -0.408 0.000 3.137 109 W HA 0.716 5.379 4.660 0.005 0.000 0.324 109 W C -2.032 174.160 176.519 -0.545 0.000 1.253 109 W CA -1.026 56.144 57.345 -0.292 0.000 1.183 109 W CB 0.261 29.668 29.460 -0.088 0.000 1.424 109 W HN 0.283 nan 8.180 nan 0.000 0.566 110 F N 1.272 121.408 119.950 0.311 0.000 2.578 110 F HA 0.351 4.881 4.527 0.004 0.000 0.311 110 F C -0.049 175.939 175.800 0.314 0.000 1.094 110 F CA -1.057 57.016 58.000 0.122 0.000 0.923 110 F CB 2.489 41.498 39.000 0.016 0.000 1.230 110 F HN 0.368 nan 8.300 nan 0.000 0.450 111 E N 2.922 123.323 120.200 0.335 0.000 2.175 111 E HA 0.556 4.909 4.350 0.005 0.000 0.278 111 E C -0.811 175.746 176.600 -0.070 0.000 0.969 111 E CA -0.542 55.818 56.400 -0.067 0.000 0.796 111 E CB 1.104 30.779 29.700 -0.041 0.000 1.104 111 E HN 0.627 nan 8.360 nan 0.000 0.395 112 R N 3.527 123.923 120.500 -0.173 0.000 2.902 112 R HA 0.296 4.639 4.340 0.005 0.000 0.258 112 R C -1.830 174.414 176.300 -0.094 0.000 1.071 112 R CA -1.963 54.093 56.100 -0.074 0.000 1.024 112 R CB 0.831 31.121 30.300 -0.017 0.000 1.184 112 R HN 0.384 nan 8.270 nan 0.000 0.492 113 P HA -0.173 nan 4.420 nan 0.000 0.216 113 P C -0.090 177.204 177.300 -0.011 0.000 1.153 113 P CA 1.541 64.628 63.100 -0.021 0.000 0.858 113 P CB 0.269 31.966 31.700 -0.005 0.000 0.789 114 D N -2.105 118.297 120.400 0.003 0.000 2.513 114 D HA 0.135 4.778 4.640 0.005 0.000 0.222 114 D C 0.235 176.572 176.300 0.062 0.000 1.210 114 D CA 0.343 54.367 54.000 0.040 0.000 0.825 114 D CB 0.655 41.482 40.800 0.045 0.000 1.037 114 D HN 0.220 nan 8.370 nan 0.000 0.506 115 S N -0.841 114.869 115.700 0.018 0.000 2.607 115 S HA 0.653 5.126 4.470 0.005 0.000 0.273 115 S C -1.049 173.509 174.600 -0.071 0.000 1.148 115 S CA -0.819 57.424 58.200 0.071 0.000 0.833 115 S CB 1.651 64.937 63.200 0.143 0.000 1.130 115 S HN -0.112 nan 8.310 nan 0.000 0.470 116 F N 0.586 120.610 119.950 0.124 0.000 2.480 116 F HA 0.689 5.218 4.527 0.004 0.000 0.329 116 F C -0.291 175.563 175.800 0.090 0.000 1.091 116 F CA -0.682 57.399 58.000 0.135 0.000 0.972 116 F CB 2.219 41.252 39.000 0.055 0.000 1.150 116 F HN 0.465 nan 8.300 nan 0.000 0.467 117 V N 4.748 124.839 119.914 0.295 0.000 2.448 117 V HA 0.446 4.569 4.120 0.005 0.000 0.295 117 V C -0.783 175.447 176.094 0.226 0.000 1.025 117 V CA -0.718 61.629 62.300 0.078 0.000 0.859 117 V CB 1.573 33.349 31.823 -0.078 0.000 0.988 117 V HN 0.393 nan 8.190 nan 0.000 0.431 118 L N 5.751 127.036 121.223 0.103 0.000 2.322 118 L HA 0.576 4.919 4.340 0.005 0.000 0.281 118 L C -0.312 176.578 176.870 0.033 0.000 1.014 118 L CA -0.309 54.599 54.840 0.114 0.000 0.815 118 L CB 1.738 43.833 42.059 0.061 0.000 1.247 118 L HN 0.390 nan 8.230 nan 0.000 0.421 119 I N 5.099 125.682 120.570 0.021 0.000 2.339 119 I HA 0.445 4.618 4.170 0.005 0.000 0.290 119 I C -0.228 175.880 176.117 -0.016 0.000 0.994 119 I CA -0.342 60.911 61.300 -0.078 0.000 1.191 119 I CB 1.075 38.955 38.000 -0.200 0.000 1.343 119 I HN 0.412 nan 8.210 nan 0.000 0.458 120 L N 5.042 126.259 121.223 -0.010 0.000 2.354 120 L HA 0.451 4.794 4.340 0.005 0.000 0.264 120 L C 0.468 177.354 176.870 0.028 0.000 1.008 120 L CA -0.840 54.009 54.840 0.015 0.000 0.819 120 L CB 1.971 44.039 42.059 0.016 0.000 1.339 120 L HN 0.473 nan 8.230 nan 0.000 0.420 121 E N 1.433 121.654 120.200 0.036 0.000 2.437 121 E HA 0.122 4.475 4.350 0.005 0.000 0.263 121 E C -0.428 176.194 176.600 0.038 0.000 1.030 121 E CA 0.141 56.568 56.400 0.045 0.000 0.934 121 E CB 0.755 30.482 29.700 0.045 0.000 0.943 121 E HN 0.278 nan 8.360 nan 0.000 0.444 122 R N 3.301 123.828 120.500 0.044 0.000 2.468 122 R HA 0.280 4.622 4.340 0.005 0.000 0.302 122 R C -2.676 173.646 176.300 0.037 0.000 1.041 122 R CA -1.935 54.188 56.100 0.038 0.000 0.899 122 R CB 0.941 31.270 30.300 0.047 0.000 1.167 122 R HN 0.247 nan 8.270 nan 0.000 0.483 123 P HA 0.104 nan 4.420 nan 0.000 0.269 123 P C -1.231 176.088 177.300 0.030 0.000 1.209 123 P CA -0.082 63.032 63.100 0.024 0.000 0.776 123 P CB 0.946 32.651 31.700 0.009 0.000 0.876 124 E N 2.156 122.376 120.200 0.034 0.000 2.287 124 E HA 0.389 4.742 4.350 0.005 0.000 0.274 124 E C -2.735 173.888 176.600 0.038 0.000 0.896 124 E CA -2.171 54.252 56.400 0.038 0.000 0.788 124 E CB 0.707 30.431 29.700 0.039 0.000 1.244 124 E HN 0.219 nan 8.360 nan 0.000 0.408 125 P HA 0.407 nan 4.420 nan 0.000 0.277 125 P C -1.069 176.262 177.300 0.052 0.000 1.240 125 P CA -0.639 62.491 63.100 0.051 0.000 0.798 125 P CB 1.368 33.104 31.700 0.060 0.000 0.979 126 V N 1.484 121.428 119.914 0.050 0.000 2.925 126 V HA 0.490 4.613 4.120 0.005 0.000 0.311 126 V C -1.270 174.858 176.094 0.057 0.000 1.104 126 V CA -0.475 61.848 62.300 0.039 0.000 0.954 126 V CB 2.070 33.905 31.823 0.020 0.000 1.022 126 V HN 0.740 nan 8.190 nan 0.000 0.427 127 Q N 2.858 122.694 119.800 0.060 0.000 2.289 127 Q HA 0.415 4.758 4.340 0.005 0.000 0.270 127 Q C -1.377 174.664 176.000 0.068 0.000 1.038 127 Q CA -0.721 55.141 55.803 0.099 0.000 0.812 127 Q CB 2.126 30.980 28.738 0.193 0.000 1.300 127 Q HN 1.020 nan 8.270 nan 0.000 0.427 128 D N 1.614 122.061 120.400 0.078 0.000 2.357 128 D HA -0.004 4.639 4.640 0.005 0.000 0.242 128 D C 0.795 177.170 176.300 0.125 0.000 1.153 128 D CA -0.529 53.508 54.000 0.061 0.000 0.918 128 D CB 0.842 41.679 40.800 0.062 0.000 1.181 128 D HN 0.455 nan 8.370 nan 0.000 0.435 129 L N 1.542 122.814 121.223 0.082 0.000 2.141 129 L HA 0.038 4.380 4.340 0.005 0.000 0.209 129 L C 1.637 178.659 176.870 0.252 0.000 1.094 129 L CA 1.362 56.282 54.840 0.134 0.000 0.763 129 L CB -0.990 41.098 42.059 0.048 0.000 0.908 129 L HN 0.679 nan 8.230 nan 0.000 0.437 130 F N 0.527 120.539 119.950 0.104 0.000 2.075 130 F HA -0.234 4.296 4.527 0.006 0.000 0.297 130 F C 2.247 178.121 175.800 0.122 0.000 1.113 130 F CA 2.091 60.157 58.000 0.109 0.000 1.218 130 F CB -0.512 38.530 39.000 0.070 0.000 0.984 130 F HN 0.262 nan 8.300 nan 0.000 0.472 131 D N -0.509 119.992 120.400 0.168 0.000 2.104 131 D HA -0.287 4.356 4.640 0.005 0.000 0.194 131 D C 2.181 178.501 176.300 0.034 0.000 0.994 131 D CA 1.777 55.814 54.000 0.062 0.000 0.830 131 D CB -0.486 40.410 40.800 0.159 0.000 0.959 131 D HN 0.338 nan 8.370 nan 0.000 0.452 132 F N 0.457 120.405 119.950 -0.004 0.000 2.095 132 F HA -0.102 4.428 4.527 0.005 0.000 0.298 132 F C 2.037 177.829 175.800 -0.013 0.000 1.104 132 F CA 1.344 59.358 58.000 0.022 0.000 1.232 132 F CB -0.148 38.906 39.000 0.090 0.000 0.987 132 F HN 0.001 nan 8.300 nan 0.000 0.475 133 I N -0.620 120.057 120.570 0.179 0.000 2.315 133 I HA -0.281 3.892 4.170 0.005 0.000 0.248 133 I C 2.198 178.232 176.117 -0.139 0.000 1.117 133 I CA 1.577 62.900 61.300 0.038 0.000 1.404 133 I CB -0.741 37.311 38.000 0.086 0.000 1.071 133 I HN 0.121 nan 8.210 nan 0.000 0.419 134 T N -0.210 114.182 114.554 -0.270 0.000 2.720 134 T HA -0.247 4.106 4.350 0.005 0.000 0.268 134 T C 1.802 176.388 174.700 -0.191 0.000 1.037 134 T CA 1.624 63.542 62.100 -0.302 0.000 1.144 134 T CB -0.194 68.392 68.868 -0.471 0.000 0.864 134 T HN 0.404 nan 8.240 nan 0.000 0.444 135 E N 0.485 120.572 120.200 -0.189 0.000 2.046 135 E HA -0.004 4.349 4.350 0.005 0.000 0.190 135 E C 2.227 178.711 176.600 -0.194 0.000 0.982 135 E CA 0.741 57.038 56.400 -0.171 0.000 0.800 135 E CB 0.171 29.764 29.700 -0.179 0.000 0.756 135 E HN 0.320 nan 8.360 nan 0.000 0.449 136 R N -0.695 119.644 120.500 -0.269 0.000 2.335 136 R HA 0.238 4.581 4.340 0.005 0.000 0.210 136 R C 0.681 176.887 176.300 -0.158 0.000 0.892 136 R CA 0.290 56.232 56.100 -0.262 0.000 1.048 136 R CB 1.247 31.260 30.300 -0.477 0.000 1.067 136 R HN 0.226 nan 8.270 nan 0.000 0.524 137 G N 1.299 110.024 108.800 -0.125 0.000 2.693 137 G HA2 -0.261 3.702 3.960 0.005 0.000 0.226 137 G HA3 -0.261 3.702 3.960 0.005 0.000 0.226 137 G C -0.323 174.550 174.900 -0.044 0.000 1.354 137 G CA -0.551 44.504 45.100 -0.075 0.000 0.873 137 G HN 0.393 nan 8.290 nan 0.000 0.562 138 A N -0.402 122.395 122.820 -0.039 0.000 2.567 138 A HA 0.472 4.795 4.320 0.005 0.000 0.240 138 A C 1.024 178.599 177.584 -0.016 0.000 1.053 138 A CA 0.610 52.627 52.037 -0.034 0.000 0.755 138 A CB -0.258 18.706 19.000 -0.060 0.000 0.978 138 A HN 1.284 nan 8.150 nan 0.000 0.507 139 L N 2.844 124.069 121.223 0.003 0.000 2.371 139 L HA 0.147 4.490 4.340 0.005 0.000 0.272 139 L C 0.845 177.698 176.870 -0.027 0.000 1.124 139 L CA -0.359 54.479 54.840 -0.002 0.000 0.816 139 L CB 0.427 42.480 42.059 -0.010 0.000 1.129 139 L HN 0.772 nan 8.230 nan 0.000 0.448 140 Q N 1.881 121.661 119.800 -0.033 0.000 2.333 140 Q HA -0.078 4.265 4.340 0.005 0.000 0.299 140 Q C 0.786 176.773 176.000 -0.022 0.000 1.067 140 Q CA 0.205 55.999 55.803 -0.014 0.000 0.943 140 Q CB 0.792 29.549 28.738 0.032 0.000 1.233 140 Q HN 0.558 nan 8.270 nan 0.000 0.401 141 E N 1.907 122.142 120.200 0.058 0.000 2.118 141 E HA -0.272 4.081 4.350 0.005 0.000 0.195 141 E C 1.614 178.256 176.600 0.069 0.000 0.992 141 E CA 1.126 57.645 56.400 0.199 0.000 0.804 141 E CB 0.096 29.999 29.700 0.339 0.000 0.741 141 E HN 0.651 nan 8.360 nan 0.000 0.458 142 E N 0.713 120.889 120.200 -0.039 0.000 2.058 142 E HA -0.235 4.118 4.350 0.005 0.000 0.194 142 E C 2.135 178.582 176.600 -0.255 0.000 0.997 142 E CA 0.877 57.204 56.400 -0.121 0.000 0.801 142 E CB 0.016 29.716 29.700 0.002 0.000 0.746 142 E HN 0.110 nan 8.360 nan 0.000 0.450 143 L N 0.765 121.707 121.223 -0.468 0.000 2.027 143 L HA -0.028 4.315 4.340 0.005 0.000 0.206 143 L C 2.272 178.810 176.870 -0.552 0.000 1.074 143 L CA 2.179 56.549 54.840 -0.783 0.000 0.745 143 L CB -0.881 40.552 42.059 -1.043 0.000 0.898 143 L HN 0.166 nan 8.230 nan 0.000 0.433 144 A N -0.253 122.434 122.820 -0.221 0.000 1.908 144 A HA -0.266 4.057 4.320 0.005 0.000 0.218 144 A C 2.547 180.299 177.584 0.280 0.000 1.181 144 A CA 1.874 53.956 52.037 0.075 0.000 0.627 144 A CB -0.687 18.436 19.000 0.205 0.000 0.818 144 A HN 0.531 nan 8.150 nan 0.000 0.445 145 R N -0.450 120.110 120.500 0.100 0.000 2.073 145 R HA -0.139 4.204 4.340 0.005 0.000 0.234 145 R C 2.501 178.850 176.300 0.082 0.000 1.134 145 R CA 1.948 57.958 56.100 -0.151 0.000 0.952 145 R CB -0.445 29.462 30.300 -0.655 0.000 0.850 145 R HN 0.490 nan 8.270 nan 0.000 0.433 146 S N -0.307 115.395 115.700 0.004 0.000 2.356 146 S HA -0.128 4.345 4.470 0.005 0.000 0.223 146 S C 1.849 176.656 174.600 0.346 0.000 1.032 146 S CA 1.266 59.531 58.200 0.108 0.000 1.005 146 S CB -0.374 62.838 63.200 0.020 0.000 0.867 146 S HN 0.469 nan 8.310 nan 0.000 0.449 147 F N -0.131 119.867 119.950 0.081 0.000 2.075 147 F HA -0.059 4.471 4.527 0.005 0.000 0.297 147 F C 2.207 178.116 175.800 0.181 0.000 1.113 147 F CA 1.068 59.118 58.000 0.083 0.000 1.218 147 F CB -0.416 38.607 39.000 0.037 0.000 0.984 147 F HN 0.280 nan 8.300 nan 0.000 0.472 148 F N 0.500 120.643 119.950 0.322 0.000 2.134 148 F HA -0.276 4.254 4.527 0.004 0.000 0.299 148 F C 2.333 178.257 175.800 0.206 0.000 1.097 148 F CA 1.360 59.511 58.000 0.252 0.000 1.264 148 F CB -0.788 38.422 39.000 0.350 0.000 1.001 148 F HN 0.124 nan 8.300 nan 0.000 0.479 149 W N 1.440 122.794 121.300 0.091 0.000 2.335 149 W HA -0.254 4.409 4.660 0.005 0.000 0.311 149 W C 2.071 178.527 176.519 -0.106 0.000 1.213 149 W CA 2.191 59.510 57.345 -0.043 0.000 1.274 149 W CB -0.701 28.758 29.460 -0.002 0.000 1.148 149 W HN 0.186 nan 8.180 nan 0.000 0.498 150 Q N -0.134 119.752 119.800 0.144 0.000 2.170 150 Q HA -0.182 4.161 4.340 0.005 0.000 0.203 150 Q C 2.127 178.025 176.000 -0.170 0.000 0.976 150 Q CA 1.778 57.579 55.803 -0.003 0.000 0.858 150 Q CB -0.424 28.340 28.738 0.045 0.000 0.907 150 Q HN 0.172 nan 8.270 nan 0.000 0.433 151 V N 1.012 120.807 119.914 -0.199 0.000 2.358 151 V HA -0.240 3.883 4.120 0.005 0.000 0.246 151 V C 2.185 178.023 176.094 -0.426 0.000 1.047 151 V CA 1.364 63.498 62.300 -0.277 0.000 1.035 151 V CB -0.456 31.233 31.823 -0.223 0.000 0.658 151 V HN 0.318 nan 8.190 nan 0.000 0.452 152 L N -0.343 120.529 121.223 -0.584 0.000 2.012 152 L HA -0.177 4.166 4.340 0.005 0.000 0.210 152 L C 2.775 179.259 176.870 -0.644 0.000 1.073 152 L CA 1.528 55.949 54.840 -0.699 0.000 0.748 152 L CB -0.646 40.951 42.059 -0.769 0.000 0.891 152 L HN 0.322 nan 8.230 nan 0.000 0.431 153 E N 0.037 119.895 120.200 -0.570 0.000 2.110 153 E HA -0.209 4.144 4.350 0.005 0.000 0.193 153 E C 2.271 178.709 176.600 -0.269 0.000 0.988 153 E CA 1.396 57.551 56.400 -0.408 0.000 0.804 153 E CB -0.206 29.307 29.700 -0.311 0.000 0.745 153 E HN 0.507 nan 8.360 nan 0.000 0.458 154 A N 0.936 123.608 122.820 -0.247 0.000 1.898 154 A HA -0.100 4.223 4.320 0.005 0.000 0.216 154 A C 2.590 180.095 177.584 -0.132 0.000 1.181 154 A CA 1.180 53.135 52.037 -0.137 0.000 0.620 154 A CB -0.517 18.404 19.000 -0.133 0.000 0.819 154 A HN 0.128 nan 8.150 nan 0.000 0.442 155 V N -0.060 119.657 119.914 -0.328 0.000 2.427 155 V HA -0.225 3.898 4.120 0.005 0.000 0.248 155 V C 2.596 178.318 176.094 -0.621 0.000 1.051 155 V CA 2.053 64.076 62.300 -0.462 0.000 1.048 155 V CB -0.800 30.623 31.823 -0.666 0.000 0.666 155 V HN 0.507 nan 8.190 nan 0.000 0.456 156 R N -0.627 119.493 120.500 -0.633 0.000 2.081 156 R HA -0.204 4.139 4.340 0.005 0.000 0.235 156 R C 2.340 178.555 176.300 -0.142 0.000 1.131 156 R CA 1.914 57.745 56.100 -0.449 0.000 0.960 156 R CB -0.542 29.538 30.300 -0.366 0.000 0.856 156 R HN 0.675 nan 8.270 nan 0.000 0.436 157 H N 0.224 119.197 119.070 -0.162 0.000 2.290 157 H HA -0.162 4.396 4.556 0.005 0.000 0.298 157 H C 1.994 177.326 175.328 0.007 0.000 1.087 157 H CA 2.171 58.183 56.048 -0.061 0.000 1.291 157 H CB -0.400 29.329 29.762 -0.055 0.000 1.369 157 H HN 0.165 nan 8.280 nan 0.000 0.492 158 C N 0.479 119.777 119.300 -0.004 0.000 2.413 158 C HA -0.177 4.286 4.460 0.005 0.000 0.277 158 C C 2.623 177.682 174.990 0.115 0.000 1.228 158 C CA 1.386 60.446 59.018 0.069 0.000 1.731 158 C CB -1.244 26.684 27.740 0.313 0.000 2.042 158 C HN 0.721 nan 8.230 nan 0.000 0.468 159 H N 0.136 119.190 119.070 -0.027 0.000 2.353 159 H HA -0.125 4.434 4.556 0.005 0.000 0.300 159 H C 2.062 177.381 175.328 -0.015 0.000 1.090 159 H CA 1.140 57.202 56.048 0.023 0.000 1.327 159 H CB -0.248 29.571 29.762 0.095 0.000 1.383 159 H HN 0.546 nan 8.280 nan 0.000 0.508 160 N N 0.734 119.475 118.700 0.068 0.000 2.149 160 N HA -0.132 4.611 4.740 0.005 0.000 0.188 160 N C 1.631 177.101 175.510 -0.065 0.000 1.019 160 N CA 0.978 54.023 53.050 -0.008 0.000 0.857 160 N CB -0.290 38.174 38.487 -0.038 0.000 0.997 160 N HN 0.302 nan 8.380 nan 0.000 0.426 161 C N -0.025 119.188 119.300 -0.145 0.000 2.576 161 C HA 0.249 4.712 4.460 0.005 0.000 0.267 161 C C 1.555 176.494 174.990 -0.086 0.000 1.364 161 C CA 0.122 59.045 59.018 -0.158 0.000 1.723 161 C CB -1.037 26.533 27.740 -0.283 0.000 1.778 161 C HN 0.613 nan 8.230 nan 0.000 0.572 162 G N 0.673 109.448 108.800 -0.041 0.000 2.147 162 G HA2 -0.195 3.768 3.960 0.005 0.000 0.244 162 G HA3 -0.195 3.768 3.960 0.005 0.000 0.244 162 G C -0.125 174.763 174.900 -0.020 0.000 1.005 162 G CA 0.357 45.442 45.100 -0.025 0.000 0.713 162 G HN 0.428 nan 8.290 nan 0.000 0.515 163 V N 0.458 120.371 119.914 -0.002 0.000 2.448 163 V HA 0.709 4.832 4.120 0.005 0.000 0.295 163 V C 0.022 176.175 176.094 0.098 0.000 1.025 163 V CA -0.957 61.371 62.300 0.048 0.000 0.859 163 V CB 1.808 33.656 31.823 0.043 0.000 0.988 163 V HN 0.394 nan 8.190 nan 0.000 0.431 164 L N 4.173 125.438 121.223 0.070 0.000 2.287 164 L HA 0.477 4.820 4.340 0.005 0.000 0.287 164 L C 1.182 178.138 176.870 0.143 0.000 1.022 164 L CA 0.162 55.036 54.840 0.057 0.000 0.814 164 L CB 0.999 43.024 42.059 -0.056 0.000 1.217 164 L HN 0.738 nan 8.230 nan 0.000 0.420 165 H N 4.988 124.103 119.070 0.076 0.000 2.333 165 H HA 0.007 4.566 4.556 0.005 0.000 0.302 165 H C 0.596 175.835 175.328 -0.149 0.000 1.075 165 H CA 1.800 57.773 56.048 -0.124 0.000 1.348 165 H CB 0.521 30.095 29.762 -0.315 0.000 1.393 165 H HN 0.745 nan 8.280 nan 0.000 0.509 166 R N -0.348 120.223 120.500 0.118 0.000 3.994 166 R HA -0.192 4.151 4.340 0.005 0.000 0.403 166 R C -0.522 175.837 176.300 0.098 0.000 1.126 166 R CA 1.175 57.314 56.100 0.065 0.000 1.143 166 R CB -1.700 28.578 30.300 -0.037 0.000 1.695 166 R HN 0.358 nan 8.270 nan 0.000 0.555 167 D N 0.245 120.776 120.400 0.217 0.000 3.078 167 D HA 0.264 4.907 4.640 0.005 0.000 0.363 167 D C -0.412 175.891 176.300 0.004 0.000 1.391 167 D CA -0.296 53.748 54.000 0.074 0.000 0.754 167 D CB 0.304 41.055 40.800 -0.082 0.000 1.238 167 D HN 0.160 nan 8.370 nan 0.000 0.500 168 I N 2.203 122.712 120.570 -0.102 0.000 2.517 168 I HA 0.151 4.324 4.170 0.005 0.000 0.285 168 I C 0.491 176.409 176.117 -0.333 0.000 1.106 168 I CA 0.582 61.699 61.300 -0.305 0.000 1.402 168 I CB 0.205 38.081 38.000 -0.207 0.000 1.399 168 I HN 0.097 nan 8.210 nan 0.000 0.535 169 K N 3.195 123.347 120.400 -0.413 0.000 2.658 169 K HA 0.253 4.576 4.320 0.005 0.000 0.293 169 K C -0.236 176.231 176.600 -0.221 0.000 1.026 169 K CA -0.833 55.079 56.287 -0.625 0.000 0.871 169 K CB 0.707 32.433 32.500 -1.289 0.000 1.524 169 K HN 0.324 nan 8.250 nan 0.000 0.400 170 D N 0.444 120.838 120.400 -0.011 0.000 2.133 170 D HA -0.261 4.382 4.640 0.005 0.000 0.195 170 D C 1.165 177.504 176.300 0.065 0.000 0.997 170 D CA 1.550 55.618 54.000 0.113 0.000 0.840 170 D CB -0.156 40.815 40.800 0.285 0.000 0.947 170 D HN 0.715 nan 8.370 nan 0.000 0.452 171 E N -0.323 119.881 120.200 0.007 0.000 2.347 171 E HA -0.056 4.297 4.350 0.005 0.000 0.196 171 E C 0.577 177.114 176.600 -0.105 0.000 1.008 171 E CA 0.191 56.574 56.400 -0.029 0.000 0.852 171 E CB 0.043 29.650 29.700 -0.155 0.000 0.783 171 E HN 0.148 nan 8.360 nan 0.000 0.505 172 N N 0.228 118.839 118.700 -0.147 0.000 2.313 172 N HA 0.146 4.889 4.740 0.005 0.000 0.207 172 N C -0.709 174.701 175.510 -0.166 0.000 1.141 172 N CA 0.330 53.281 53.050 -0.166 0.000 0.830 172 N CB 0.542 38.925 38.487 -0.173 0.000 1.008 172 N HN 0.124 nan 8.380 nan 0.000 0.481 173 I N 1.187 121.678 120.570 -0.133 0.000 2.447 173 I HA 0.275 4.448 4.170 0.005 0.000 0.287 173 I C -0.504 175.533 176.117 -0.132 0.000 1.023 173 I CA -0.552 60.660 61.300 -0.148 0.000 1.083 173 I CB 1.936 39.843 38.000 -0.155 0.000 1.245 173 I HN -0.302 nan 8.210 nan 0.000 0.434 174 L N 6.826 127.967 121.223 -0.136 0.000 2.325 174 L HA 0.552 4.895 4.340 0.005 0.000 0.279 174 L C -0.408 176.350 176.870 -0.186 0.000 1.054 174 L CA -0.661 54.108 54.840 -0.119 0.000 0.804 174 L CB 1.474 43.485 42.059 -0.079 0.000 1.200 174 L HN 0.453 nan 8.230 nan 0.000 0.436 175 I N 2.072 122.529 120.570 -0.188 0.000 2.312 175 I HA 0.136 4.309 4.170 0.005 0.000 0.290 175 I C -0.089 175.965 176.117 -0.105 0.000 1.008 175 I CA -0.432 60.719 61.300 -0.249 0.000 1.226 175 I CB 1.340 39.127 38.000 -0.354 0.000 1.371 175 I HN 0.502 nan 8.210 nan 0.000 0.468 176 D N 7.097 127.445 120.400 -0.086 0.000 2.344 176 D HA 0.107 4.749 4.640 0.005 0.000 0.253 176 D C 0.861 177.175 176.300 0.023 0.000 1.255 176 D CA 0.152 54.143 54.000 -0.016 0.000 0.894 176 D CB 1.049 41.841 40.800 -0.012 0.000 1.067 176 D HN 0.487 nan 8.370 nan 0.000 0.492 177 L N 3.483 124.746 121.223 0.068 0.000 2.291 177 L HA -0.087 4.256 4.340 0.005 0.000 0.214 177 L C 1.718 178.711 176.870 0.205 0.000 1.120 177 L CA 0.414 55.333 54.840 0.132 0.000 0.799 177 L CB -0.151 42.002 42.059 0.157 0.000 0.925 177 L HN 0.296 nan 8.230 nan 0.000 0.446 178 N N 0.070 118.881 118.700 0.186 0.000 2.387 178 N HA -0.006 4.736 4.740 0.005 0.000 0.176 178 N C 1.737 177.421 175.510 0.291 0.000 1.022 178 N CA 0.811 54.037 53.050 0.293 0.000 0.883 178 N CB 0.117 38.672 38.487 0.114 0.000 1.019 178 N HN 0.231 nan 8.380 nan 0.000 0.435 179 R N -0.237 120.342 120.500 0.132 0.000 2.280 179 R HA 0.202 4.545 4.340 0.005 0.000 0.195 179 R C 0.697 177.026 176.300 0.047 0.000 0.935 179 R CA 0.505 56.651 56.100 0.077 0.000 1.033 179 R CB 0.263 30.582 30.300 0.033 0.000 0.964 179 R HN 0.132 nan 8.270 nan 0.000 0.489 180 G N 2.047 110.875 108.800 0.047 0.000 2.225 180 G HA2 -0.312 3.651 3.960 0.005 0.000 0.267 180 G HA3 -0.312 3.651 3.960 0.005 0.000 0.267 180 G C -0.382 174.527 174.900 0.015 0.000 1.024 180 G CA 0.275 45.403 45.100 0.046 0.000 0.784 180 G HN 0.387 nan 8.290 nan 0.000 0.507 181 E N -0.857 119.323 120.200 -0.032 0.000 2.191 181 E HA 0.592 4.945 4.350 0.005 0.000 0.278 181 E C -0.159 176.352 176.600 -0.149 0.000 0.972 181 E CA -0.960 55.401 56.400 -0.066 0.000 0.804 181 E CB 1.254 30.929 29.700 -0.043 0.000 1.110 181 E HN 0.100 nan 8.360 nan 0.000 0.394 182 L N 3.494 124.603 121.223 -0.190 0.000 2.325 182 L HA 0.345 4.688 4.340 0.005 0.000 0.279 182 L C -0.332 176.444 176.870 -0.155 0.000 1.054 182 L CA -0.210 54.479 54.840 -0.252 0.000 0.804 182 L CB 0.739 42.594 42.059 -0.339 0.000 1.200 182 L HN 0.287 nan 8.230 nan 0.000 0.436 183 K N 4.264 124.579 120.400 -0.140 0.000 2.443 183 K HA 0.500 4.822 4.320 0.005 0.000 0.252 183 K C -1.053 175.497 176.600 -0.083 0.000 0.933 183 K CA -0.563 55.674 56.287 -0.083 0.000 0.792 183 K CB 2.156 34.627 32.500 -0.049 0.000 1.185 183 K HN 0.434 nan 8.250 nan 0.000 0.425 184 L N 4.487 125.680 121.223 -0.050 0.000 2.380 184 L HA 0.434 4.776 4.340 0.005 0.000 0.273 184 L C 0.752 177.640 176.870 0.030 0.000 1.138 184 L CA -0.519 54.279 54.840 -0.071 0.000 0.832 184 L CB 0.155 42.165 42.059 -0.082 0.000 1.124 184 L HN 0.563 nan 8.230 nan 0.000 0.454 185 I N -1.239 119.314 120.570 -0.029 0.000 3.067 185 I HA 0.613 4.786 4.170 0.005 0.000 0.312 185 I C -0.755 175.360 176.117 -0.002 0.000 1.073 185 I CA -0.861 60.449 61.300 0.017 0.000 1.016 185 I CB 1.932 39.891 38.000 -0.069 0.000 1.227 185 I HN 0.497 nan 8.210 nan 0.000 0.456 186 D N 2.008 122.399 120.400 -0.014 0.000 4.161 186 D HA -0.210 4.433 4.640 0.005 0.000 0.246 186 D C -0.753 175.324 176.300 -0.371 0.000 1.064 186 D CA 0.671 54.600 54.000 -0.117 0.000 1.187 186 D CB -0.826 39.870 40.800 -0.173 0.000 0.871 186 D HN 0.595 nan 8.370 nan 0.000 0.413 187 F N 0.489 120.275 119.950 -0.274 0.000 2.663 187 F HA 0.325 4.854 4.527 0.004 0.000 0.299 187 F C 2.278 177.889 175.800 -0.315 0.000 1.143 187 F CA 0.209 57.974 58.000 -0.392 0.000 1.387 187 F CB 0.590 39.444 39.000 -0.244 0.000 1.019 187 F HN 0.400 nan 8.300 nan 0.000 0.523 188 G N -0.824 107.881 108.800 -0.160 0.000 2.534 188 G HA2 -0.148 3.815 3.960 0.005 0.000 0.217 188 G HA3 -0.148 3.815 3.960 0.005 0.000 0.217 188 G C 1.460 176.246 174.900 -0.191 0.000 1.128 188 G CA 0.636 45.647 45.100 -0.149 0.000 0.784 188 G HN 0.316 nan 8.290 nan 0.000 0.542 189 S N -0.163 115.385 115.700 -0.253 0.000 2.554 189 S HA 0.357 4.829 4.470 0.005 0.000 0.226 189 S C 1.322 175.782 174.600 -0.233 0.000 0.980 189 S CA -0.118 57.922 58.200 -0.267 0.000 0.939 189 S CB 0.763 63.760 63.200 -0.338 0.000 0.832 189 S HN 0.512 nan 8.310 nan 0.000 0.486 190 G N 1.227 109.903 108.800 -0.208 0.000 2.621 190 G HA2 0.685 4.648 3.960 0.005 0.000 0.271 190 G HA3 0.685 4.648 3.960 0.005 0.000 0.271 190 G C -0.397 174.472 174.900 -0.052 0.000 1.236 190 G CA 0.057 45.086 45.100 -0.119 0.000 0.958 190 G HN 0.494 nan 8.290 nan 0.000 0.512 191 A N -1.195 121.625 122.820 -0.000 0.000 2.602 191 A HA 0.643 4.966 4.320 0.005 0.000 0.290 191 A C -0.503 177.121 177.584 0.066 0.000 1.114 191 A CA -0.789 51.274 52.037 0.043 0.000 0.683 191 A CB 0.642 19.713 19.000 0.119 0.000 1.281 191 A HN 0.712 nan 8.150 nan 0.000 0.416 192 L N 1.063 122.327 121.223 0.068 0.000 2.490 192 L HA 0.113 4.456 4.340 0.005 0.000 0.274 192 L C 0.128 177.065 176.870 0.112 0.000 1.201 192 L CA -0.313 54.559 54.840 0.053 0.000 0.869 192 L CB 0.267 42.340 42.059 0.023 0.000 1.123 192 L HN 0.697 nan 8.230 nan 0.000 0.484 193 L N 5.769 127.030 121.223 0.064 0.000 2.453 193 L HA 0.206 4.549 4.340 0.005 0.000 0.272 193 L C 0.063 176.970 176.870 0.061 0.000 1.182 193 L CA 0.523 55.407 54.840 0.074 0.000 0.858 193 L CB 0.177 42.210 42.059 -0.044 0.000 1.120 193 L HN 0.673 nan 8.230 nan 0.000 0.474 194 K N 2.057 122.503 120.400 0.076 0.000 2.522 194 K HA 0.449 4.772 4.320 0.005 0.000 0.275 194 K C -0.836 175.750 176.600 -0.022 0.000 1.006 194 K CA -0.847 55.417 56.287 -0.040 0.000 0.890 194 K CB 1.319 33.713 32.500 -0.177 0.000 1.475 194 K HN 0.374 nan 8.250 nan 0.000 0.441 195 D N 0.934 121.318 120.400 -0.027 0.000 2.360 195 D HA 0.009 4.652 4.640 0.005 0.000 0.210 195 D C 0.217 176.555 176.300 0.063 0.000 1.047 195 D CA 0.593 54.615 54.000 0.038 0.000 0.854 195 D CB 0.622 41.438 40.800 0.027 0.000 0.936 195 D HN 0.721 nan 8.370 nan 0.000 0.514 196 T N -1.731 112.776 114.554 -0.080 0.000 2.849 196 T HA 0.377 4.729 4.350 0.005 0.000 0.276 196 T C 0.505 174.958 174.700 -0.412 0.000 0.971 196 T CA -0.777 61.247 62.100 -0.126 0.000 0.949 196 T CB 1.984 70.756 68.868 -0.160 0.000 1.093 196 T HN -0.199 nan 8.240 nan 0.000 0.545 197 V N 0.816 120.439 119.914 -0.484 0.000 2.775 197 V HA 0.307 4.430 4.120 0.005 0.000 0.299 197 V C -1.175 174.528 176.094 -0.651 0.000 1.062 197 V CA -0.619 61.225 62.300 -0.760 0.000 1.063 197 V CB -0.116 31.419 31.823 -0.480 0.000 0.994 197 V HN 0.756 nan 8.190 nan 0.000 0.483 198 Y N 3.666 123.580 120.300 -0.643 0.000 2.320 198 Y HA 0.391 4.943 4.550 0.004 0.000 0.334 198 Y C 1.304 176.937 175.900 -0.445 0.000 1.055 198 Y CA 0.098 57.820 58.100 -0.630 0.000 1.143 198 Y CB 1.803 39.565 38.460 -1.162 0.000 1.193 198 Y HN 0.742 nan 8.280 nan 0.000 0.477 199 T N -2.682 111.881 114.554 0.014 0.000 3.084 199 T HA 0.133 4.486 4.350 0.005 0.000 0.270 199 T C -0.435 174.498 174.700 0.387 0.000 1.008 199 T CA -0.453 61.781 62.100 0.223 0.000 0.900 199 T CB -0.243 68.706 68.868 0.134 0.000 1.084 199 T HN 0.625 nan 8.240 nan 0.000 0.538 200 D N 0.470 121.043 120.400 0.288 0.000 2.433 200 D HA 0.563 5.206 4.640 0.005 0.000 0.236 200 D C -1.289 175.075 176.300 0.106 0.000 1.026 200 D CA -0.917 53.226 54.000 0.238 0.000 0.884 200 D CB 2.325 43.214 40.800 0.147 0.000 1.384 200 D HN 0.146 nan 8.370 nan 0.000 0.477 201 F N 0.776 120.516 119.950 -0.350 0.000 2.683 201 F HA 0.243 4.773 4.527 0.004 0.000 0.333 201 F C -1.820 173.749 175.800 -0.386 0.000 1.160 201 F CA -0.705 56.925 58.000 -0.616 0.000 1.099 201 F CB 1.999 40.062 39.000 -1.562 0.000 1.344 201 F HN 0.297 nan 8.300 nan 0.000 0.534 202 D N 3.734 123.591 120.400 -0.905 0.000 2.804 202 D HA 0.355 4.998 4.640 0.005 0.000 0.308 202 D C 0.457 176.220 176.300 -0.895 0.000 1.371 202 D CA 0.324 53.903 54.000 -0.702 0.000 0.823 202 D CB 0.328 40.925 40.800 -0.337 0.000 1.126 202 D HN 0.710 nan 8.370 nan 0.000 0.467 203 G N -1.028 106.712 108.800 -1.767 0.000 2.574 203 G HA2 0.352 4.315 3.960 0.005 0.000 0.248 203 G HA3 0.352 4.315 3.960 0.005 0.000 0.248 203 G C -0.096 174.511 174.900 -0.489 0.000 1.422 203 G CA -0.427 44.066 45.100 -1.012 0.000 1.051 203 G HN 0.172 nan 8.290 nan 0.000 0.560 204 T N 0.197 114.706 114.554 -0.075 0.000 2.761 204 T HA 0.204 4.557 4.350 0.005 0.000 0.296 204 T C 1.475 176.377 174.700 0.336 0.000 0.934 204 T CA -0.244 61.918 62.100 0.103 0.000 1.091 204 T CB 1.745 70.657 68.868 0.073 0.000 0.896 204 T HN 0.516 nan 8.240 nan 0.000 0.515 205 R N 2.672 123.351 120.500 0.298 0.000 2.073 205 R HA -0.105 4.238 4.340 0.005 0.000 0.234 205 R C 2.239 178.716 176.300 0.295 0.000 1.134 205 R CA 1.738 58.045 56.100 0.344 0.000 0.952 205 R CB -0.492 29.970 30.300 0.270 0.000 0.850 205 R HN 0.642 nan 8.270 nan 0.000 0.433 206 V N -1.983 118.094 119.914 0.271 0.000 3.078 206 V HA -0.132 3.991 4.120 0.005 0.000 0.265 206 V C 1.082 177.318 176.094 0.236 0.000 1.122 206 V CA 1.277 63.712 62.300 0.225 0.000 1.141 206 V CB -0.801 31.108 31.823 0.144 0.000 0.735 206 V HN 0.260 nan 8.190 nan 0.000 0.498 207 Y N 1.643 122.077 120.300 0.223 0.000 2.457 207 Y HA 0.380 4.933 4.550 0.004 0.000 0.263 207 Y C 1.589 177.665 175.900 0.293 0.000 1.164 207 Y CA 0.147 58.400 58.100 0.256 0.000 1.274 207 Y CB 0.132 38.697 38.460 0.175 0.000 1.097 207 Y HN 0.436 nan 8.280 nan 0.000 0.523 208 S N 1.538 117.402 115.700 0.272 0.000 2.585 208 S HA 0.505 4.978 4.470 0.005 0.000 0.277 208 S C -2.785 171.629 174.600 -0.311 0.000 1.241 208 S CA -1.646 56.459 58.200 -0.158 0.000 1.041 208 S CB 1.892 64.882 63.200 -0.350 0.000 0.987 208 S HN -0.079 nan 8.310 nan 0.000 0.512 209 P HA 0.330 nan 4.420 nan 0.000 0.278 209 P C -2.142 174.671 177.300 -0.812 0.000 1.258 209 P CA -1.918 60.389 63.100 -1.321 0.000 0.811 209 P CB 0.467 31.654 31.700 -0.856 0.000 1.063 210 P HA -0.161 nan 4.420 nan 0.000 0.220 210 P C 1.312 178.420 177.300 -0.319 0.000 1.148 210 P CA 1.541 64.314 63.100 -0.546 0.000 0.803 210 P CB -0.083 31.302 31.700 -0.526 0.000 0.782 211 E N -0.360 119.721 120.200 -0.198 0.000 2.150 211 E HA -0.193 4.159 4.350 0.005 0.000 0.193 211 E C 2.127 178.800 176.600 0.121 0.000 0.985 211 E CA 0.833 57.269 56.400 0.060 0.000 0.814 211 E CB -1.490 28.333 29.700 0.205 0.000 0.752 211 E HN 0.438 nan 8.360 nan 0.000 0.466 212 W N 1.868 123.105 121.300 -0.105 0.000 2.378 212 W HA -0.153 4.508 4.660 0.003 0.000 0.313 212 W C 1.778 178.301 176.519 0.008 0.000 1.197 212 W CA 0.716 58.033 57.345 -0.047 0.000 1.304 212 W CB -0.067 29.189 29.460 -0.340 0.000 1.148 212 W HN -0.078 nan 8.180 nan 0.000 0.494 213 I N 2.288 122.717 120.570 -0.234 0.000 2.118 213 I HA -0.335 3.838 4.170 0.005 0.000 0.241 213 I C 2.595 178.495 176.117 -0.362 0.000 1.070 213 I CA 2.314 63.441 61.300 -0.288 0.000 1.327 213 I CB -1.575 36.308 38.000 -0.196 0.000 1.034 213 I HN 0.215 nan 8.210 nan 0.000 0.405 214 R N -0.714 119.520 120.500 -0.443 0.000 2.265 214 R HA -0.009 4.334 4.340 0.005 0.000 0.194 214 R C 1.382 177.259 176.300 -0.705 0.000 0.931 214 R CA 0.704 56.430 56.100 -0.624 0.000 1.032 214 R CB -0.304 29.522 30.300 -0.790 0.000 0.980 214 R HN 0.339 nan 8.270 nan 0.000 0.497 215 Y N -0.737 119.462 120.300 -0.169 0.000 2.432 215 Y HA 0.255 4.808 4.550 0.004 0.000 0.252 215 Y C -0.218 175.623 175.900 -0.099 0.000 1.097 215 Y CA -0.682 57.341 58.100 -0.128 0.000 1.250 215 Y CB 0.469 38.907 38.460 -0.037 0.000 1.245 215 Y HN 0.034 nan 8.280 nan 0.000 0.522 216 H N 0.936 119.832 119.070 -0.290 0.000 2.770 216 H HA -0.150 4.408 4.556 0.003 0.000 0.309 216 H C -0.609 174.840 175.328 0.201 0.000 1.206 216 H CA 0.072 55.845 56.048 -0.459 0.000 1.147 216 H CB -1.494 27.991 29.762 -0.462 0.000 1.422 216 H HN 0.410 nan 8.280 nan 0.000 0.420 217 R N 0.250 121.025 120.500 0.459 0.000 2.548 217 R HA 0.533 4.876 4.340 0.005 0.000 0.280 217 R C -0.955 175.615 176.300 0.450 0.000 1.061 217 R CA -0.939 55.374 56.100 0.355 0.000 0.915 217 R CB 2.416 32.831 30.300 0.192 0.000 1.210 217 R HN 0.193 nan 8.270 nan 0.000 0.442 218 Y N -1.588 118.837 120.300 0.208 0.000 2.638 218 Y HA 0.552 5.104 4.550 0.004 0.000 0.335 218 Y C -1.225 174.733 175.900 0.097 0.000 1.155 218 Y CA -1.353 56.847 58.100 0.167 0.000 1.046 218 Y CB 1.066 39.584 38.460 0.096 0.000 1.303 218 Y HN 0.481 nan 8.280 nan 0.000 0.460 219 H N 0.139 119.370 119.070 0.269 0.000 2.533 219 H HA 0.518 5.078 4.556 0.006 0.000 0.343 219 H C 0.904 176.448 175.328 0.361 0.000 1.160 219 H CA 0.078 56.272 56.048 0.243 0.000 1.218 219 H CB 2.150 31.990 29.762 0.129 0.000 1.566 219 H HN 1.017 nan 8.280 nan 0.000 0.522 220 G N 1.111 110.198 108.800 0.478 0.000 2.433 220 G HA2 -0.226 3.737 3.960 0.005 0.000 0.216 220 G HA3 -0.226 3.737 3.960 0.005 0.000 0.216 220 G C 1.416 176.473 174.900 0.262 0.000 1.186 220 G CA 0.463 45.758 45.100 0.325 0.000 0.779 220 G HN 0.517 nan 8.290 nan 0.000 0.543 221 R N 0.695 121.336 120.500 0.236 0.000 2.075 221 R HA -0.035 4.308 4.340 0.005 0.000 0.232 221 R C 3.129 179.481 176.300 0.086 0.000 1.126 221 R CA 1.614 57.829 56.100 0.192 0.000 0.963 221 R CB -0.380 29.958 30.300 0.063 0.000 0.858 221 R HN 0.518 nan 8.270 nan 0.000 0.435 222 S N 0.828 116.590 115.700 0.105 0.000 2.383 222 S HA -0.050 4.422 4.470 0.005 0.000 0.227 222 S C 2.248 176.951 174.600 0.171 0.000 1.026 222 S CA 0.851 59.110 58.200 0.098 0.000 0.981 222 S CB -0.160 63.104 63.200 0.106 0.000 0.818 222 S HN 0.354 nan 8.310 nan 0.000 0.472 223 A N 2.254 125.193 122.820 0.198 0.000 1.898 223 A HA 0.317 4.640 4.320 0.005 0.000 0.216 223 A C 2.539 180.227 177.584 0.172 0.000 1.181 223 A CA 1.650 53.762 52.037 0.126 0.000 0.620 223 A CB -1.475 17.520 19.000 -0.008 0.000 0.819 223 A HN 0.806 nan 8.150 nan 0.000 0.442 224 A N -0.458 122.488 122.820 0.209 0.000 1.883 224 A HA -0.060 4.262 4.320 0.005 0.000 0.217 224 A C 2.236 179.981 177.584 0.269 0.000 1.186 224 A CA 1.925 54.122 52.037 0.266 0.000 0.624 224 A CB -1.035 18.219 19.000 0.425 0.000 0.822 224 A HN 0.410 nan 8.150 nan 0.000 0.444 225 V N -0.940 119.102 119.914 0.214 0.000 2.343 225 V HA -0.271 3.852 4.120 0.005 0.000 0.247 225 V C 2.259 178.470 176.094 0.195 0.000 1.051 225 V CA 1.833 64.228 62.300 0.158 0.000 1.036 225 V CB -0.961 30.851 31.823 -0.019 0.000 0.654 225 V HN 0.855 nan 8.190 nan 0.000 0.451 226 W N 1.711 123.048 121.300 0.062 0.000 2.317 226 W HA -0.302 4.361 4.660 0.006 0.000 0.318 226 W C 2.810 179.388 176.519 0.098 0.000 1.227 226 W CA 2.914 60.299 57.345 0.066 0.000 1.269 226 W CB -0.677 28.805 29.460 0.037 0.000 1.155 226 W HN 0.512 nan 8.180 nan 0.000 0.484 227 S N 0.714 116.615 115.700 0.335 0.000 2.399 227 S HA -0.237 4.235 4.470 0.005 0.000 0.231 227 S C 2.105 176.847 174.600 0.237 0.000 1.022 227 S CA 1.589 59.980 58.200 0.318 0.000 0.983 227 S CB -1.064 62.337 63.200 0.336 0.000 0.803 227 S HN 0.362 nan 8.310 nan 0.000 0.480 228 L N 1.418 122.774 121.223 0.221 0.000 2.093 228 L HA 0.055 4.398 4.340 0.005 0.000 0.208 228 L C 3.030 180.039 176.870 0.231 0.000 1.085 228 L CA 1.135 56.169 54.840 0.324 0.000 0.755 228 L CB -1.161 41.106 42.059 0.347 0.000 0.904 228 L HN 0.529 nan 8.230 nan 0.000 0.435 229 G N 0.332 109.137 108.800 0.007 0.000 2.418 229 G HA2 -0.209 3.754 3.960 0.005 0.000 0.217 229 G HA3 -0.209 3.754 3.960 0.005 0.000 0.217 229 G C 1.527 176.262 174.900 -0.276 0.000 1.158 229 G CA 0.447 45.433 45.100 -0.190 0.000 0.771 229 G HN 0.149 nan 8.290 nan 0.000 0.545 230 I N 0.552 120.915 120.570 -0.345 0.000 2.163 230 I HA -0.111 4.062 4.170 0.005 0.000 0.243 230 I C 2.661 178.665 176.117 -0.189 0.000 1.085 230 I CA 0.877 61.932 61.300 -0.408 0.000 1.347 230 I CB -1.101 36.574 38.000 -0.541 0.000 1.044 230 I HN 0.171 nan 8.210 nan 0.000 0.408 231 L N 0.611 121.871 121.223 0.062 0.000 2.046 231 L HA -0.186 4.156 4.340 0.005 0.000 0.208 231 L C 2.326 179.236 176.870 0.066 0.000 1.077 231 L CA 1.561 56.532 54.840 0.218 0.000 0.747 231 L CB -0.673 41.598 42.059 0.353 0.000 0.896 231 L HN 0.131 nan 8.230 nan 0.000 0.432 232 L N -1.469 119.673 121.223 -0.135 0.000 2.027 232 L HA -0.212 4.130 4.340 0.005 0.000 0.206 232 L C 2.364 179.087 176.870 -0.244 0.000 1.074 232 L CA 1.882 56.473 54.840 -0.415 0.000 0.745 232 L CB -1.119 40.374 42.059 -0.942 0.000 0.898 232 L HN 0.450 nan 8.230 nan 0.000 0.433 233 Y N 0.536 120.651 120.300 -0.308 0.000 2.097 233 Y HA -0.320 4.233 4.550 0.005 0.000 0.282 233 Y C 2.467 178.247 175.900 -0.201 0.000 1.152 233 Y CA 2.221 60.155 58.100 -0.277 0.000 1.136 233 Y CB -0.573 37.641 38.460 -0.410 0.000 0.975 233 Y HN 0.482 nan 8.280 nan 0.000 0.498 234 D N -0.392 120.056 120.400 0.080 0.000 2.116 234 D HA -0.270 4.373 4.640 0.005 0.000 0.193 234 D C 2.160 178.471 176.300 0.019 0.000 0.998 234 D CA 2.271 56.314 54.000 0.072 0.000 0.836 234 D CB -0.271 40.605 40.800 0.127 0.000 0.951 234 D HN 0.458 nan 8.370 nan 0.000 0.449 235 M N -0.405 119.208 119.600 0.022 0.000 2.086 235 M HA -0.134 4.349 4.480 0.005 0.000 0.261 235 M C 2.280 178.562 176.300 -0.030 0.000 1.067 235 M CA 1.559 56.885 55.300 0.044 0.000 1.116 235 M CB -0.172 32.477 32.600 0.083 0.000 1.348 235 M HN 0.167 nan 8.290 nan 0.000 0.407 236 V N -4.384 115.455 119.914 -0.125 0.000 3.406 236 V HA -0.028 4.095 4.120 0.005 0.000 0.263 236 V C 1.517 177.489 176.094 -0.204 0.000 1.172 236 V CA 0.688 62.896 62.300 -0.153 0.000 1.140 236 V CB -0.624 31.080 31.823 -0.199 0.000 0.784 236 V HN 0.521 nan 8.190 nan 0.000 0.467 237 C N 0.731 119.855 119.300 -0.293 0.000 3.019 237 C HA 0.677 5.140 4.460 0.005 0.000 0.295 237 C C 2.120 177.026 174.990 -0.141 0.000 1.256 237 C CA 0.416 59.251 59.018 -0.304 0.000 1.706 237 C CB -0.255 27.083 27.740 -0.670 0.000 2.153 237 C HN 0.940 nan 8.230 nan 0.000 0.618 238 G N 1.174 109.924 108.800 -0.084 0.000 2.157 238 G HA2 -0.153 3.810 3.960 0.005 0.000 0.248 238 G HA3 -0.153 3.810 3.960 0.005 0.000 0.248 238 G C -0.464 174.436 174.900 0.001 0.000 0.979 238 G CA 0.678 45.761 45.100 -0.030 0.000 0.650 238 G HN 0.513 nan 8.290 nan 0.000 0.529 239 D N -0.825 119.592 120.400 0.027 0.000 2.683 239 D HA 0.426 5.069 4.640 0.005 0.000 0.246 239 D C 0.502 176.872 176.300 0.116 0.000 1.238 239 D CA -0.176 53.867 54.000 0.072 0.000 0.759 239 D CB 1.017 41.852 40.800 0.059 0.000 1.349 239 D HN 0.719 nan 8.370 nan 0.000 0.426 240 I N -0.357 120.235 120.570 0.037 0.000 2.779 240 I HA 0.409 4.582 4.170 0.005 0.000 0.285 240 I C -1.461 174.455 176.117 -0.335 0.000 1.134 240 I CA -1.233 59.985 61.300 -0.137 0.000 1.398 240 I CB 0.846 38.709 38.000 -0.228 0.000 1.404 240 I HN 0.182 nan 8.210 nan 0.000 0.587 241 P HA 0.053 nan 4.420 nan 0.000 0.224 241 P C -0.176 176.524 177.300 -1.001 0.000 1.157 241 P CA 1.083 63.289 63.100 -1.489 0.000 0.799 241 P CB 0.028 30.208 31.700 -2.533 0.000 0.809 242 F N -1.687 118.092 119.950 -0.285 0.000 2.556 242 F HA 0.584 5.114 4.527 0.005 0.000 0.314 242 F C 1.570 177.284 175.800 -0.143 0.000 1.106 242 F CA -0.791 57.112 58.000 -0.162 0.000 0.911 242 F CB 1.448 40.398 39.000 -0.082 0.000 1.190 242 F HN -0.276 nan 8.300 nan 0.000 0.448 243 E N 1.014 121.220 120.200 0.009 0.000 2.152 243 E HA 0.122 4.475 4.350 0.005 0.000 0.195 243 E C 0.112 176.553 176.600 -0.264 0.000 0.934 243 E CA 0.604 56.873 56.400 -0.219 0.000 0.869 243 E CB -0.110 29.302 29.700 -0.479 0.000 0.842 243 E HN 0.610 nan 8.360 nan 0.000 0.472 244 H N 0.553 119.674 119.070 0.086 0.000 2.502 244 H HA 0.299 4.858 4.556 0.004 0.000 0.338 244 H C 0.028 175.367 175.328 0.019 0.000 1.155 244 H CA -0.400 55.677 56.048 0.049 0.000 1.237 244 H CB 1.825 31.603 29.762 0.026 0.000 1.534 244 H HN 0.186 nan 8.280 nan 0.000 0.523 245 D N 1.750 122.228 120.400 0.130 0.000 2.149 245 D HA -0.176 4.467 4.640 0.005 0.000 0.194 245 D C 1.513 177.790 176.300 -0.038 0.000 1.001 245 D CA 1.486 55.499 54.000 0.022 0.000 0.849 245 D CB 0.071 40.874 40.800 0.004 0.000 0.939 245 D HN 0.592 nan 8.370 nan 0.000 0.449 246 E N 0.705 120.904 120.200 -0.002 0.000 2.077 246 E HA -0.150 4.203 4.350 0.005 0.000 0.193 246 E C 2.041 178.599 176.600 -0.070 0.000 0.989 246 E CA 0.984 57.360 56.400 -0.040 0.000 0.800 246 E CB -0.190 29.499 29.700 -0.018 0.000 0.746 246 E HN 0.483 nan 8.360 nan 0.000 0.452 247 E N 0.171 120.347 120.200 -0.039 0.000 2.072 247 E HA -0.098 4.255 4.350 0.005 0.000 0.190 247 E C 2.149 178.447 176.600 -0.503 0.000 0.982 247 E CA 0.705 57.041 56.400 -0.107 0.000 0.803 247 E CB -0.141 29.622 29.700 0.106 0.000 0.755 247 E HN 0.252 nan 8.360 nan 0.000 0.453 248 I N 1.721 122.012 120.570 -0.465 0.000 2.163 248 I HA -0.272 3.901 4.170 0.005 0.000 0.243 248 I C 2.688 178.535 176.117 -0.450 0.000 1.085 248 I CA 1.300 62.239 61.300 -0.603 0.000 1.347 248 I CB -0.416 37.459 38.000 -0.209 0.000 1.044 248 I HN 0.199 nan 8.210 nan 0.000 0.408 249 I N -1.713 118.678 120.570 -0.298 0.000 2.761 249 I HA 0.065 4.238 4.170 0.005 0.000 0.261 249 I C 2.300 178.315 176.117 -0.170 0.000 1.198 249 I CA 1.298 62.457 61.300 -0.235 0.000 1.482 249 I CB -0.843 37.032 38.000 -0.209 0.000 1.100 249 I HN 0.062 nan 8.210 nan 0.000 0.445 250 G N 1.133 109.830 108.800 -0.173 0.000 2.408 250 G HA2 0.073 4.036 3.960 0.005 0.000 0.215 250 G HA3 0.073 4.036 3.960 0.005 0.000 0.215 250 G C 1.514 176.366 174.900 -0.081 0.000 1.156 250 G CA 0.594 45.634 45.100 -0.100 0.000 0.793 250 G HN 0.753 nan 8.290 nan 0.000 0.535 251 G N -0.439 108.229 108.800 -0.219 0.000 2.258 251 G HA2 -0.303 3.660 3.960 0.005 0.000 0.274 251 G HA3 -0.303 3.660 3.960 0.005 0.000 0.274 251 G C 0.297 175.284 174.900 0.145 0.000 1.021 251 G CA 0.526 45.565 45.100 -0.102 0.000 0.798 251 G HN 0.579 nan 8.290 nan 0.000 0.507 252 Q N -0.458 119.430 119.800 0.146 0.000 2.293 252 Q HA 0.413 4.756 4.340 0.005 0.000 0.263 252 Q C 0.055 176.212 176.000 0.262 0.000 1.002 252 Q CA -0.248 55.666 55.803 0.185 0.000 0.910 252 Q CB 1.698 30.518 28.738 0.135 0.000 1.185 252 Q HN 0.188 nan 8.270 nan 0.000 0.401 253 V N 5.290 125.304 119.914 0.167 0.000 2.318 253 V HA 0.248 4.371 4.120 0.005 0.000 0.271 253 V C -0.479 175.626 176.094 0.018 0.000 1.030 253 V CA -0.521 61.768 62.300 -0.018 0.000 0.844 253 V CB 0.041 31.810 31.823 -0.090 0.000 1.015 253 V HN 0.553 nan 8.190 nan 0.000 0.460 254 F N 5.993 125.844 119.950 -0.164 0.000 2.420 254 F HA 0.694 5.224 4.527 0.005 0.000 0.342 254 F C -0.646 175.062 175.800 -0.154 0.000 1.113 254 F CA -0.960 57.010 58.000 -0.050 0.000 1.059 254 F CB 0.974 39.972 39.000 -0.003 0.000 1.128 254 F HN 0.352 nan 8.300 nan 0.000 0.475 255 F N 6.278 125.760 119.950 -0.781 0.000 2.405 255 F HA 0.383 4.913 4.527 0.005 0.000 0.355 255 F C 1.154 176.414 175.800 -0.900 0.000 1.121 255 F CA -0.472 57.167 58.000 -0.602 0.000 1.112 255 F CB 1.438 40.192 39.000 -0.411 0.000 1.126 255 F HN 0.540 nan 8.300 nan 0.000 0.481 256 R N 0.736 121.085 120.500 -0.252 0.000 2.173 256 R HA 0.179 4.522 4.340 0.005 0.000 0.208 256 R C -0.057 176.228 176.300 -0.025 0.000 1.035 256 R CA 0.339 56.445 56.100 0.009 0.000 1.004 256 R CB 0.052 30.464 30.300 0.186 0.000 0.917 256 R HN 0.453 nan 8.270 nan 0.000 0.462 257 Q N 1.013 120.772 119.800 -0.069 0.000 2.359 257 Q HA 0.288 4.631 4.340 0.005 0.000 0.275 257 Q C -0.721 175.228 176.000 -0.084 0.000 1.082 257 Q CA -1.117 54.646 55.803 -0.066 0.000 0.849 257 Q CB 1.671 30.358 28.738 -0.085 0.000 1.377 257 Q HN -0.023 nan 8.270 nan 0.000 0.452 258 R N 1.309 121.760 120.500 -0.082 0.000 2.404 258 R HA 0.245 4.588 4.340 0.005 0.000 0.315 258 R C -1.271 174.947 176.300 -0.137 0.000 1.032 258 R CA 0.192 56.230 56.100 -0.105 0.000 0.992 258 R CB -0.392 29.863 30.300 -0.074 0.000 0.959 258 R HN 0.362 nan 8.270 nan 0.000 0.428 259 V N 3.775 123.558 119.914 -0.219 0.000 2.789 259 V HA 0.214 4.337 4.120 0.005 0.000 0.311 259 V C 0.349 176.259 176.094 -0.307 0.000 1.073 259 V CA -0.797 61.331 62.300 -0.286 0.000 0.921 259 V CB 2.155 33.721 31.823 -0.428 0.000 1.009 259 V HN 0.975 nan 8.190 nan 0.000 0.426 263 C N 2.258 121.378 119.300 -0.300 0.000 2.432 263 C HA -0.076 4.387 4.460 0.005 0.000 0.277 263 C C 2.629 177.314 174.990 -0.509 0.000 1.249 263 C CA 1.685 60.185 59.018 -0.864 0.000 1.725 263 C CB -0.697 26.366 27.740 -1.128 0.000 2.028 263 C HN 0.382 nan 8.230 nan 0.000 0.477 264 Q N -0.771 118.760 119.800 -0.448 0.000 2.112 264 Q HA -0.276 4.067 4.340 0.005 0.000 0.206 264 Q C 2.234 178.177 176.000 -0.095 0.000 0.987 264 Q CA 2.165 57.711 55.803 -0.428 0.000 0.858 264 Q CB -0.608 27.721 28.738 -0.681 0.000 0.905 264 Q HN 0.819 nan 8.270 nan 0.000 0.420 265 H N 0.599 119.611 119.070 -0.096 0.000 2.321 265 H HA -0.132 4.427 4.556 0.005 0.000 0.300 265 H C 2.120 177.513 175.328 0.108 0.000 1.087 265 H CA 1.419 57.493 56.048 0.044 0.000 1.319 265 H CB 0.020 29.856 29.762 0.124 0.000 1.379 265 H HN 0.216 nan 8.280 nan 0.000 0.501 266 L N 1.157 122.408 121.223 0.046 0.000 2.046 266 L HA -0.106 4.236 4.340 0.005 0.000 0.208 266 L C 2.490 179.328 176.870 -0.054 0.000 1.077 266 L CA 1.276 56.049 54.840 -0.112 0.000 0.747 266 L CB -0.846 40.893 42.059 -0.533 0.000 0.896 266 L HN 0.283 nan 8.230 nan 0.000 0.432 267 I N -0.746 119.749 120.570 -0.125 0.000 2.179 267 I HA -0.287 3.886 4.170 0.005 0.000 0.242 267 I C 2.581 178.689 176.117 -0.015 0.000 1.088 267 I CA 1.197 62.444 61.300 -0.088 0.000 1.357 267 I CB -0.355 37.649 38.000 0.006 0.000 1.051 267 I HN 0.229 nan 8.210 nan 0.000 0.409 268 R N -0.459 120.067 120.500 0.043 0.000 2.152 268 R HA -0.218 4.125 4.340 0.005 0.000 0.232 268 R C 2.072 178.433 176.300 0.102 0.000 1.117 268 R CA 1.335 57.469 56.100 0.058 0.000 0.981 268 R CB -0.365 29.966 30.300 0.051 0.000 0.870 268 R HN 0.466 nan 8.270 nan 0.000 0.451 269 W N 0.909 122.119 121.300 -0.152 0.000 2.407 269 W HA -0.130 4.533 4.660 0.005 0.000 0.305 269 W C 1.972 178.482 176.519 -0.014 0.000 1.196 269 W CA 0.018 57.304 57.345 -0.098 0.000 1.311 269 W CB -0.885 28.505 29.460 -0.116 0.000 1.135 269 W HN -0.023 nan 8.180 nan 0.000 0.514 270 C N 0.281 119.630 119.300 0.082 0.000 2.411 270 C HA -0.120 4.343 4.460 0.005 0.000 0.279 270 C C 2.302 177.285 174.990 -0.013 0.000 1.288 270 C CA 0.676 59.677 59.018 -0.029 0.000 1.764 270 C CB -1.500 26.212 27.740 -0.047 0.000 1.974 270 C HN 0.105 nan 8.230 nan 0.000 0.498 271 L N 0.873 122.054 121.223 -0.069 0.000 2.783 271 L HA 0.274 4.616 4.340 0.005 0.000 0.236 271 L C 1.065 178.076 176.870 0.235 0.000 1.225 271 L CA -0.454 54.277 54.840 -0.181 0.000 1.026 271 L CB -0.685 41.130 42.059 -0.407 0.000 1.314 271 L HN 0.150 nan 8.230 nan 0.000 0.489 272 A N 0.160 123.150 122.820 0.283 0.000 2.520 272 A HA 0.161 4.484 4.320 0.005 0.000 0.245 272 A C 1.317 179.106 177.584 0.343 0.000 1.072 272 A CA -0.116 52.095 52.037 0.289 0.000 0.761 272 A CB 0.381 19.547 19.000 0.276 0.000 1.004 272 A HN 0.417 nan 8.150 nan 0.000 0.499 273 L N 1.886 123.263 121.223 0.256 0.000 2.046 273 L HA -0.102 4.241 4.340 0.005 0.000 0.208 273 L C 1.578 178.519 176.870 0.118 0.000 1.077 273 L CA 1.139 56.082 54.840 0.171 0.000 0.747 273 L CB -0.279 41.839 42.059 0.098 0.000 0.896 273 L HN 0.664 nan 8.230 nan 0.000 0.432 274 R N 0.183 120.759 120.500 0.128 0.000 2.316 274 R HA 0.075 4.418 4.340 0.005 0.000 0.314 274 R C -1.501 174.875 176.300 0.127 0.000 1.069 274 R CA -1.524 54.643 56.100 0.110 0.000 0.959 274 R CB 0.845 31.203 30.300 0.096 0.000 0.987 274 R HN -0.077 nan 8.270 nan 0.000 0.446 275 P HA -0.191 nan 4.420 nan 0.000 0.216 275 P C 1.146 178.497 177.300 0.086 0.000 1.150 275 P CA 1.316 64.484 63.100 0.113 0.000 0.837 275 P CB 0.198 31.965 31.700 0.111 0.000 0.786 276 S N -1.461 114.278 115.700 0.066 0.000 2.469 276 S HA -0.131 4.342 4.470 0.005 0.000 0.238 276 S C 1.387 176.045 174.600 0.096 0.000 0.998 276 S CA 1.193 59.425 58.200 0.054 0.000 0.957 276 S CB -1.055 62.166 63.200 0.034 0.000 0.764 276 S HN 0.062 nan 8.310 nan 0.000 0.514 277 D N 1.274 121.754 120.400 0.133 0.000 2.340 277 D HA 0.174 4.817 4.640 0.005 0.000 0.220 277 D C 0.611 177.081 176.300 0.283 0.000 1.039 277 D CA 0.188 54.313 54.000 0.208 0.000 0.866 277 D CB 0.065 40.983 40.800 0.197 0.000 0.913 277 D HN 0.499 nan 8.370 nan 0.000 0.523 278 R N 1.314 121.898 120.500 0.140 0.000 2.531 278 R HA 0.309 4.652 4.340 0.005 0.000 0.273 278 R C -2.192 173.944 176.300 -0.273 0.000 1.070 278 R CA -1.376 54.707 56.100 -0.028 0.000 1.112 278 R CB 0.391 30.695 30.300 0.007 0.000 1.049 278 R HN -0.014 nan 8.270 nan 0.000 0.508 279 P HA 0.015 nan 4.420 nan 0.000 0.274 279 P C -0.363 176.663 177.300 -0.457 0.000 1.237 279 P CA -0.352 62.218 63.100 -0.883 0.000 0.793 279 P CB 0.638 31.373 31.700 -1.610 0.000 0.977 280 T N -1.738 112.624 114.554 -0.320 0.000 2.788 280 T HA 0.220 4.573 4.350 0.005 0.000 0.287 280 T C 1.214 175.758 174.700 -0.259 0.000 1.007 280 T CA -0.216 61.704 62.100 -0.301 0.000 1.005 280 T CB -0.195 68.590 68.868 -0.140 0.000 1.012 280 T HN 0.221 nan 8.240 nan 0.000 0.530 281 F N -0.131 119.763 119.950 -0.094 0.000 2.171 281 F HA -0.029 4.501 4.527 0.004 0.000 0.300 281 F C 2.820 178.558 175.800 -0.103 0.000 1.090 281 F CA 1.369 59.291 58.000 -0.130 0.000 1.293 281 F CB -0.261 38.642 39.000 -0.161 0.000 1.013 281 F HN 0.770 nan 8.300 nan 0.000 0.486 282 E N 0.871 121.135 120.200 0.108 0.000 2.077 282 E HA -0.233 4.120 4.350 0.005 0.000 0.193 282 E C 1.928 178.588 176.600 0.101 0.000 0.989 282 E CA 1.472 57.924 56.400 0.087 0.000 0.800 282 E CB -0.087 29.661 29.700 0.080 0.000 0.746 282 E HN 0.487 nan 8.360 nan 0.000 0.452 283 E N 0.270 120.505 120.200 0.058 0.000 2.110 283 E HA -0.179 4.174 4.350 0.005 0.000 0.193 283 E C 2.202 178.882 176.600 0.132 0.000 0.988 283 E CA 1.166 57.621 56.400 0.092 0.000 0.804 283 E CB -0.071 29.600 29.700 -0.048 0.000 0.745 283 E HN 0.383 nan 8.360 nan 0.000 0.458 284 I N 1.103 121.694 120.570 0.035 0.000 2.127 284 I HA -0.327 3.846 4.170 0.005 0.000 0.241 284 I C 2.421 178.718 176.117 0.300 0.000 1.075 284 I CA 1.394 62.791 61.300 0.163 0.000 1.334 284 I CB -0.261 37.816 38.000 0.129 0.000 1.040 284 I HN 0.102 nan 8.210 nan 0.000 0.405 285 Q N 0.231 120.148 119.800 0.195 0.000 2.364 285 Q HA -0.103 4.239 4.340 0.005 0.000 0.207 285 Q C 1.277 177.521 176.000 0.405 0.000 0.970 285 Q CA 0.738 56.696 55.803 0.258 0.000 0.888 285 Q CB -0.041 28.655 28.738 -0.070 0.000 0.951 285 Q HN 0.488 nan 8.270 nan 0.000 0.469 286 N N -0.308 118.583 118.700 0.318 0.000 2.280 286 N HA -0.052 4.691 4.740 0.005 0.000 0.192 286 N C -0.029 175.671 175.510 0.317 0.000 1.109 286 N CA 0.182 53.403 53.050 0.285 0.000 0.855 286 N CB 0.149 38.767 38.487 0.218 0.000 0.974 286 N HN 0.270 nan 8.380 nan 0.000 0.482 287 H N 1.978 121.244 119.070 0.327 0.000 2.897 287 H HA 0.023 4.582 4.556 0.005 0.000 0.347 287 H C -1.422 174.080 175.328 0.290 0.000 1.068 287 H CA -0.778 55.492 56.048 0.370 0.000 1.426 287 H CB 1.525 31.576 29.762 0.482 0.000 1.410 287 H HN -0.072 nan 8.280 nan 0.000 0.597 288 P HA -0.184 nan 4.420 nan 0.000 0.216 288 P C 1.360 178.835 177.300 0.293 0.000 1.153 288 P CA 1.391 64.545 63.100 0.089 0.000 0.858 288 P CB -0.223 31.440 31.700 -0.062 0.000 0.789 289 W N -0.590 120.984 121.300 0.456 0.000 2.364 289 W HA -0.086 4.577 4.660 0.005 0.000 0.281 289 W C 1.653 178.316 176.519 0.240 0.000 1.219 289 W CA 1.400 58.933 57.345 0.313 0.000 1.220 289 W CB -0.532 29.094 29.460 0.277 0.000 1.127 289 W HN -0.148 nan 8.180 nan 0.000 0.556 290 M N 0.800 120.576 119.600 0.294 0.000 2.495 290 M HA 0.053 4.536 4.480 0.005 0.000 0.237 290 M C 0.207 176.479 176.300 -0.046 0.000 1.131 290 M CA 0.597 55.989 55.300 0.154 0.000 1.032 290 M CB -0.626 32.285 32.600 0.518 0.000 1.513 290 M HN -0.193 nan 8.290 nan 0.000 0.488 291 Q N 0.893 120.649 119.800 -0.074 0.000 2.306 291 Q HA 0.122 4.465 4.340 0.005 0.000 0.241 291 Q C 0.140 175.999 176.000 -0.234 0.000 0.948 291 Q CA 0.216 55.938 55.803 -0.136 0.000 0.886 291 Q CB 0.451 29.155 28.738 -0.057 0.000 1.227 291 Q HN 0.263 nan 8.270 nan 0.000 0.457 292 D N -0.600 119.652 120.400 -0.246 0.000 2.746 292 D HA -0.159 4.484 4.640 0.005 0.000 0.236 292 D C -0.269 175.852 176.300 -0.298 0.000 1.129 292 D CA 0.389 54.246 54.000 -0.237 0.000 0.691 292 D CB -1.263 39.436 40.800 -0.168 0.000 1.077 292 D HN 0.310 nan 8.370 nan 0.000 0.432 293 V N 0.443 120.097 119.914 -0.433 0.000 2.843 293 V HA 0.088 4.211 4.120 0.005 0.000 0.305 293 V C 0.915 176.822 176.094 -0.313 0.000 1.065 293 V CA -0.237 61.795 62.300 -0.446 0.000 1.116 293 V CB 0.898 32.262 31.823 -0.764 0.000 0.968 293 V HN 0.167 nan 8.190 nan 0.000 0.487 294 L N 6.400 127.496 121.223 -0.211 0.000 2.439 294 L HA 0.301 4.644 4.340 0.005 0.000 0.269 294 L C 0.225 177.028 176.870 -0.112 0.000 1.179 294 L CA -0.284 54.478 54.840 -0.130 0.000 0.828 294 L CB 0.652 42.671 42.059 -0.067 0.000 1.106 294 L HN 0.526 nan 8.230 nan 0.000 0.467 295 L N 3.486 124.661 121.223 -0.080 0.000 2.467 295 L HA 0.048 4.391 4.340 0.005 0.000 0.270 295 L C -1.310 175.555 176.870 -0.008 0.000 1.205 295 L CA -1.321 53.492 54.840 -0.044 0.000 0.828 295 L CB 0.095 42.130 42.059 -0.039 0.000 1.101 295 L HN 0.431 nan 8.230 nan 0.000 0.479 296 P HA -0.232 nan 4.420 nan 0.000 0.215 296 P C 1.283 178.593 177.300 0.016 0.000 1.157 296 P CA 0.991 64.111 63.100 0.032 0.000 0.874 296 P CB 0.192 31.906 31.700 0.023 0.000 0.790 297 Q N 0.354 120.156 119.800 0.003 0.000 2.084 297 Q HA -0.214 4.129 4.340 0.005 0.000 0.202 297 Q C 2.080 178.064 176.000 -0.026 0.000 0.978 297 Q CA 2.083 57.886 55.803 0.001 0.000 0.844 297 Q CB -0.869 27.876 28.738 0.012 0.000 0.898 297 Q HN 0.436 nan 8.270 nan 0.000 0.426 298 E N -1.741 118.445 120.200 -0.023 0.000 2.208 298 E HA -0.125 4.228 4.350 0.005 0.000 0.193 298 E C 1.566 178.150 176.600 -0.026 0.000 0.988 298 E CA 1.437 57.816 56.400 -0.034 0.000 0.828 298 E CB -0.316 29.364 29.700 -0.033 0.000 0.763 298 E HN 0.217 nan 8.360 nan 0.000 0.478 299 T N 1.419 115.978 114.554 0.008 0.000 2.684 299 T HA -0.144 4.209 4.350 0.005 0.000 0.267 299 T C 2.065 176.790 174.700 0.041 0.000 1.036 299 T CA 1.746 63.892 62.100 0.077 0.000 1.148 299 T CB -0.308 68.611 68.868 0.084 0.000 0.863 299 T HN 0.425 nan 8.240 nan 0.000 0.436 300 A N 1.509 124.282 122.820 -0.079 0.000 1.898 300 A HA -0.114 4.209 4.320 0.005 0.000 0.216 300 A C 2.220 179.446 177.584 -0.596 0.000 1.181 300 A CA 1.583 53.444 52.037 -0.294 0.000 0.620 300 A CB -0.555 18.235 19.000 -0.350 0.000 0.819 300 A HN 0.569 nan 8.150 nan 0.000 0.442 301 E N -0.354 119.573 120.200 -0.455 0.000 2.058 301 E HA -0.176 4.177 4.350 0.005 0.000 0.194 301 E C 1.878 178.386 176.600 -0.153 0.000 0.997 301 E CA 1.455 57.702 56.400 -0.256 0.000 0.801 301 E CB -0.285 29.377 29.700 -0.063 0.000 0.746 301 E HN 0.713 nan 8.360 nan 0.000 0.450 302 I N 0.076 120.545 120.570 -0.168 0.000 2.333 302 I HA -0.198 3.975 4.170 0.005 0.000 0.246 302 I C 2.087 177.992 176.117 -0.353 0.000 1.106 302 I CA 1.001 62.133 61.300 -0.281 0.000 1.411 302 I CB -0.077 37.681 38.000 -0.403 0.000 1.082 302 I HN 0.174 nan 8.210 nan 0.000 0.420 303 H N -0.756 118.279 119.070 -0.057 0.000 2.885 303 H HA 0.305 4.864 4.556 0.005 0.000 0.260 303 H C 1.823 177.188 175.328 0.061 0.000 0.985 303 H CA 0.561 56.605 56.048 -0.006 0.000 1.210 303 H CB 1.103 30.848 29.762 -0.029 0.000 1.466 303 H HN 0.274 nan 8.280 nan 0.000 0.493 304 L N -0.664 120.634 121.223 0.125 0.000 2.653 304 L HA 0.171 4.514 4.340 0.005 0.000 0.230 304 L C 0.794 177.789 176.870 0.208 0.000 1.055 304 L CA 0.068 55.017 54.840 0.182 0.000 0.880 304 L CB 0.121 42.280 42.059 0.166 0.000 1.195 304 L HN 0.138 nan 8.230 nan 0.000 0.492 305 H N 0.000 119.124 119.070 0.090 0.000 2.539 305 H HA 0.000 4.559 4.556 0.005 0.000 0.296 305 H CA 0.000 56.083 56.048 0.058 0.000 1.023 305 H CB 0.000 29.784 29.762 0.037 0.000 1.292 305 H HN 0.000 nan 8.280 nan 0.000 0.496