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 1yi4_1_A DATA FIRST_RESID 33 DATA SEQUENCE PLESQYQVGP LLGSGGFGSV YSGIRVSDNL PVAIKHVEKD RISDWGEXXX DATA SEQUENCE XTRVPMEVVL LKKVSSGFSG VIRLLDWFER PDSFVLILER PEPVQDLFDF DATA SEQUENCE ITERGALQEE LARSFFWQVL EAVRHCHNXG VLHRDIKDEN ILIDLNRGEL DATA SEQUENCE KLIDFGSGAL LKDTVYTDFD GTRVYSPPEW IRYHRYHGRS AAVWSLGILL DATA SEQUENCE YDMVCGDIPF EHDEEIIRGQ 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 0.000 177.110 177.300 -0.317 0.000 1.155 33 P CA 0.000 62.993 63.100 -0.178 0.000 0.800 33 P CB 0.000 31.643 31.700 -0.095 0.000 0.726 34 L N -0.532 120.248 121.223 -0.739 0.000 2.137 34 L HA -0.148 4.194 4.340 0.004 0.000 0.213 34 L C 0.800 177.519 176.870 -0.251 0.000 1.085 34 L CA 1.642 56.015 54.840 -0.779 0.000 0.760 34 L CB -1.441 39.811 42.059 -1.346 0.000 0.893 34 L HN 0.128 nan 8.230 nan 0.000 0.434 35 E N 0.023 120.094 120.200 -0.216 0.000 3.057 35 E HA 0.150 4.503 4.350 0.004 0.000 0.314 35 E C 0.993 177.541 176.600 -0.087 0.000 1.433 35 E CA 0.641 56.976 56.400 -0.108 0.000 1.546 35 E CB -0.211 29.430 29.700 -0.098 0.000 1.224 35 E HN 0.555 nan 8.360 nan 0.000 0.483 36 S N 0.309 115.960 115.700 -0.082 0.000 1.962 36 S HA -0.079 4.393 4.470 0.004 0.000 0.193 36 S C 0.839 175.367 174.600 -0.120 0.000 0.756 36 S CA -0.126 58.024 58.200 -0.084 0.000 1.439 36 S CB -0.291 62.858 63.200 -0.085 0.000 0.887 36 S HN 0.292 nan 8.310 nan 0.000 0.347 37 Q N -0.188 119.497 119.800 -0.191 0.000 2.424 37 Q HA 0.266 4.609 4.340 0.004 0.000 0.204 37 Q C -0.794 174.814 176.000 -0.653 0.000 0.933 37 Q CA 0.611 56.170 55.803 -0.407 0.000 0.929 37 Q CB 0.402 28.843 28.738 -0.495 0.000 1.037 37 Q HN 0.600 nan 8.270 nan 0.000 0.511 38 Y N 0.586 120.876 120.300 -0.018 0.000 2.524 38 Y HA 0.244 4.797 4.550 0.004 0.000 0.347 38 Y C -0.656 175.237 175.900 -0.011 0.000 1.005 38 Y CA -1.407 56.694 58.100 0.001 0.000 1.025 38 Y CB 1.554 40.024 38.460 0.017 0.000 1.275 38 Y HN -0.116 nan 8.280 nan 0.000 0.460 39 Q N 1.552 121.446 119.800 0.157 0.000 2.357 39 Q HA 0.629 4.972 4.340 0.004 0.000 0.266 39 Q C -0.821 175.234 176.000 0.092 0.000 1.021 39 Q CA -1.126 54.727 55.803 0.085 0.000 0.784 39 Q CB 1.707 30.476 28.738 0.051 0.000 1.243 39 Q HN 0.595 nan 8.270 nan 0.000 0.465 40 V N 0.967 120.917 119.914 0.060 0.000 2.999 40 V HA 0.654 4.776 4.120 0.004 0.000 0.307 40 V C 0.372 176.508 176.094 0.071 0.000 1.084 40 V CA 0.778 63.108 62.300 0.050 0.000 1.155 40 V CB 0.619 32.413 31.823 -0.048 0.000 0.975 40 V HN 0.886 nan 8.190 nan 0.000 0.490 41 G N 3.053 111.925 108.800 0.121 0.000 3.252 41 G HA2 0.726 4.688 3.960 0.004 0.000 0.181 41 G HA3 0.726 4.688 3.960 0.004 0.000 0.181 41 G C -2.688 172.321 174.900 0.181 0.000 1.187 41 G CA -0.681 44.493 45.100 0.123 0.000 0.886 41 G HN 0.821 nan 8.290 nan 0.000 0.615 42 P HA 0.217 nan 4.420 nan 0.000 0.274 42 P C -0.534 176.842 177.300 0.126 0.000 1.246 42 P CA -0.404 62.776 63.100 0.134 0.000 0.795 42 P CB 1.477 33.223 31.700 0.077 0.000 1.006 43 L N 2.975 124.210 121.223 0.021 0.000 2.407 43 L HA 0.069 4.412 4.340 0.004 0.000 0.282 43 L C 1.480 178.280 176.870 -0.117 0.000 1.110 43 L CA -0.347 54.360 54.840 -0.221 0.000 0.863 43 L CB -0.202 41.682 42.059 -0.290 0.000 1.207 43 L HN 0.353 nan 8.230 nan 0.000 0.454 44 L N 5.215 126.386 121.223 -0.086 0.000 1.976 44 L HA 0.077 4.419 4.340 0.004 0.000 0.209 44 L C 1.181 178.047 176.870 -0.008 0.000 1.071 44 L CA 1.225 56.057 54.840 -0.012 0.000 0.746 44 L CB -0.535 41.540 42.059 0.027 0.000 0.890 44 L HN 0.761 nan 8.230 nan 0.000 0.432 45 G N -2.102 106.688 108.800 -0.017 0.000 2.606 45 G HA2 0.505 4.468 3.960 0.004 0.000 0.300 45 G HA3 0.505 4.468 3.960 0.004 0.000 0.300 45 G C -1.756 173.117 174.900 -0.045 0.000 1.360 45 G CA 0.158 45.279 45.100 0.034 0.000 0.783 45 G HN 0.029 nan 8.290 nan 0.000 0.484 46 S N -2.050 113.613 115.700 -0.062 0.000 2.578 46 S HA 0.882 5.354 4.470 0.004 0.000 0.272 46 S C -0.089 174.260 174.600 -0.419 0.000 1.145 46 S CA 0.935 58.907 58.200 -0.381 0.000 0.835 46 S CB 1.215 64.250 63.200 -0.275 0.000 1.104 46 S HN 2.704 nan 8.310 nan 0.000 0.458 47 G N 0.940 109.308 108.800 -0.720 0.000 2.441 47 G HA2 0.349 4.312 3.960 0.004 0.000 0.222 47 G HA3 0.349 4.312 3.960 0.004 0.000 0.222 47 G C 0.283 174.975 174.900 -0.347 0.000 1.254 47 G CA 0.106 44.994 45.100 -0.354 0.000 0.959 47 G HN 1.606 nan 8.290 nan 0.000 0.474 48 G N 0.191 108.997 108.800 0.010 0.000 3.263 48 G HA2 0.491 4.454 3.960 0.004 0.000 0.246 48 G HA3 0.491 4.454 3.960 0.004 0.000 0.246 48 G C 0.402 175.435 174.900 0.222 0.000 0.982 48 G CA 1.346 46.486 45.100 0.068 0.000 1.897 48 G HN 1.534 nan 8.290 nan 0.000 0.624 49 F N -3.401 116.512 119.950 -0.062 0.000 3.110 49 F HA 0.392 4.922 4.527 0.004 0.000 0.415 49 F C 0.693 176.473 175.800 -0.034 0.000 1.036 49 F CA -0.146 57.816 58.000 -0.065 0.000 0.860 49 F CB -0.153 38.803 39.000 -0.073 0.000 1.568 49 F HN 0.601 nan 8.300 nan 0.000 0.517 50 G N 1.044 109.499 108.800 -0.575 0.000 2.265 50 G HA2 0.344 4.306 3.960 0.004 0.000 0.246 50 G HA3 0.344 4.306 3.960 0.004 0.000 0.246 50 G C -1.299 173.303 174.900 -0.497 0.000 1.299 50 G CA -0.288 44.596 45.100 -0.359 0.000 1.117 50 G HN 0.556 nan 8.290 nan 0.000 0.485 51 S N -0.706 114.881 115.700 -0.190 0.000 2.594 51 S HA 0.685 5.157 4.470 0.004 0.000 0.296 51 S C -0.484 174.107 174.600 -0.016 0.000 1.124 51 S CA -0.512 57.580 58.200 -0.180 0.000 1.011 51 S CB 1.953 65.094 63.200 -0.098 0.000 1.016 51 S HN 1.172 nan 8.310 nan 0.000 0.485 52 V N 3.830 123.684 119.914 -0.101 0.000 2.417 52 V HA 0.509 4.632 4.120 0.004 0.000 0.291 52 V C -1.412 174.626 176.094 -0.093 0.000 1.024 52 V CA -0.621 61.709 62.300 0.050 0.000 0.861 52 V CB 0.863 32.771 31.823 0.142 0.000 0.985 52 V HN 0.845 nan 8.190 nan 0.000 0.436 53 Y N 1.632 122.004 120.300 0.119 0.000 2.429 53 Y HA 0.518 5.070 4.550 0.004 0.000 0.342 53 Y C 0.714 176.657 175.900 0.072 0.000 1.004 53 Y CA -0.512 57.644 58.100 0.093 0.000 1.075 53 Y CB 2.056 40.582 38.460 0.109 0.000 1.214 53 Y HN 0.597 nan 8.280 nan 0.000 0.455 54 S N 1.294 117.118 115.700 0.206 0.000 2.564 54 S HA 0.713 5.186 4.470 0.004 0.000 0.278 54 S C 0.112 174.801 174.600 0.148 0.000 1.333 54 S CA 0.216 58.499 58.200 0.139 0.000 1.048 54 S CB 0.082 63.346 63.200 0.105 0.000 0.900 54 S HN 0.990 nan 8.310 nan 0.000 0.505 55 G N 2.486 111.357 108.800 0.117 0.000 2.682 55 G HA2 0.665 4.627 3.960 0.004 0.000 0.290 55 G HA3 0.665 4.627 3.960 0.004 0.000 0.290 55 G C -1.728 173.251 174.900 0.132 0.000 1.425 55 G CA -0.702 44.472 45.100 0.123 0.000 0.807 55 G HN 0.734 nan 8.290 nan 0.000 0.482 56 I N 0.056 120.726 120.570 0.168 0.000 2.619 56 I HA 0.437 4.610 4.170 0.004 0.000 0.292 56 I C -0.127 176.132 176.117 0.237 0.000 1.100 56 I CA -0.846 60.553 61.300 0.166 0.000 1.043 56 I CB 2.675 40.735 38.000 0.100 0.000 1.239 56 I HN 0.377 nan 8.210 nan 0.000 0.420 57 R N 6.050 126.682 120.500 0.221 0.000 2.296 57 R HA 0.327 4.669 4.340 0.004 0.000 0.327 57 R C -0.876 175.394 176.300 -0.049 0.000 1.137 57 R CA -0.503 55.647 56.100 0.083 0.000 1.020 57 R CB 0.483 30.880 30.300 0.162 0.000 1.110 57 R HN 0.539 nan 8.270 nan 0.000 0.499 58 V N 2.559 122.412 119.914 -0.102 0.000 2.416 58 V HA 0.066 4.189 4.120 0.004 0.000 0.267 58 V C 0.907 176.941 176.094 -0.100 0.000 1.007 58 V CA 0.538 62.791 62.300 -0.077 0.000 1.102 58 V CB 0.381 32.159 31.823 -0.075 0.000 1.035 58 V HN 0.913 nan 8.190 nan 0.000 0.473 59 S N 2.766 118.430 115.700 -0.059 0.000 2.081 59 S HA -0.004 4.468 4.470 0.004 0.000 0.143 59 S C 0.378 174.964 174.600 -0.023 0.000 0.663 59 S CA 0.627 58.796 58.200 -0.051 0.000 1.716 59 S CB -0.231 62.923 63.200 -0.076 0.000 1.038 59 S HN 1.058 nan 8.310 nan 0.000 0.444 60 D N 0.264 120.658 120.400 -0.010 0.000 2.738 60 D HA 0.253 4.896 4.640 0.004 0.000 0.345 60 D C 0.116 176.426 176.300 0.017 0.000 1.465 60 D CA 0.020 54.023 54.000 0.006 0.000 0.935 60 D CB -1.190 39.618 40.800 0.012 0.000 1.543 60 D HN 0.210 nan 8.370 nan 0.000 0.399 61 N N 0.466 119.176 118.700 0.016 0.000 2.678 61 N HA -0.199 4.544 4.740 0.004 0.000 0.249 61 N C -0.395 175.144 175.510 0.049 0.000 1.119 61 N CA 0.410 53.479 53.050 0.031 0.000 0.718 61 N CB -0.742 37.759 38.487 0.024 0.000 1.060 61 N HN 0.398 nan 8.380 nan 0.000 0.552 62 L N 2.230 123.489 121.223 0.061 0.000 2.513 62 L HA 0.181 4.523 4.340 0.004 0.000 0.272 62 L C -1.682 175.245 176.870 0.095 0.000 1.187 62 L CA -0.708 54.177 54.840 0.074 0.000 0.895 62 L CB 0.285 42.396 42.059 0.087 0.000 1.147 62 L HN -0.028 nan 8.230 nan 0.000 0.483 63 P HA 0.149 nan 4.420 nan 0.000 0.276 63 P C -0.935 176.412 177.300 0.079 0.000 1.253 63 P CA -0.053 63.092 63.100 0.075 0.000 0.766 63 P CB 0.982 32.715 31.700 0.055 0.000 0.845 64 V N 0.781 120.749 119.914 0.089 0.000 3.155 64 V HA 0.984 5.107 4.120 0.004 0.000 0.313 64 V C -0.872 175.250 176.094 0.046 0.000 1.162 64 V CA -1.561 60.775 62.300 0.061 0.000 1.048 64 V CB 1.711 33.562 31.823 0.046 0.000 1.092 64 V HN 0.586 nan 8.190 nan 0.000 0.447 65 A N 1.638 124.471 122.820 0.022 0.000 2.356 65 A HA 0.884 5.207 4.320 0.004 0.000 0.310 65 A C -0.784 176.811 177.584 0.019 0.000 1.075 65 A CA -0.643 51.421 52.037 0.046 0.000 0.746 65 A CB 0.942 19.972 19.000 0.051 0.000 1.221 65 A HN 0.881 nan 8.150 nan 0.000 0.443 66 I N 2.281 122.892 120.570 0.069 0.000 2.355 66 I HA 0.344 4.516 4.170 0.004 0.000 0.288 66 I C 0.068 176.251 176.117 0.110 0.000 0.999 66 I CA -0.374 60.943 61.300 0.029 0.000 1.163 66 I CB 1.626 39.648 38.000 0.038 0.000 1.316 66 I HN 0.661 nan 8.210 nan 0.000 0.454 67 K N 6.254 126.659 120.400 0.007 0.000 2.206 67 K HA 0.441 4.763 4.320 0.004 0.000 0.264 67 K C -0.944 175.613 176.600 -0.072 0.000 0.967 67 K CA -0.567 55.760 56.287 0.066 0.000 0.844 67 K CB 1.012 33.569 32.500 0.095 0.000 1.099 67 K HN 0.573 nan 8.250 nan 0.000 0.441 68 H N 2.354 121.516 119.070 0.153 0.000 2.469 68 H HA 0.384 4.942 4.556 0.004 0.000 0.342 68 H C -0.939 174.442 175.328 0.088 0.000 1.115 68 H CA -0.827 55.303 56.048 0.136 0.000 1.204 68 H CB 1.930 31.782 29.762 0.149 0.000 1.492 68 H HN 0.201 nan 8.280 nan 0.000 0.499 69 V N 3.443 123.474 119.914 0.195 0.000 2.577 69 V HA 0.099 4.222 4.120 0.004 0.000 0.303 69 V C -0.033 176.151 176.094 0.150 0.000 1.042 69 V CA -0.899 61.475 62.300 0.123 0.000 0.872 69 V CB 2.183 34.048 31.823 0.070 0.000 0.998 69 V HN 0.745 nan 8.190 nan 0.000 0.423 70 E N 3.192 123.453 120.200 0.102 0.000 2.316 70 E HA 0.219 4.572 4.350 0.004 0.000 0.275 70 E C 0.470 177.147 176.600 0.129 0.000 1.029 70 E CA -0.346 56.118 56.400 0.108 0.000 0.871 70 E CB 1.376 31.118 29.700 0.071 0.000 1.022 70 E HN 0.513 nan 8.360 nan 0.000 0.418 71 K N 2.186 122.702 120.400 0.194 0.000 2.063 71 K HA -0.187 4.136 4.320 0.004 0.000 0.208 71 K C 0.992 177.748 176.600 0.260 0.000 1.048 71 K CA 1.331 57.799 56.287 0.302 0.000 0.928 71 K CB 0.038 32.772 32.500 0.390 0.000 0.713 71 K HN 0.464 nan 8.250 nan 0.000 0.442 72 D N 0.390 120.899 120.400 0.180 0.000 2.263 72 D HA -0.127 4.516 4.640 0.004 0.000 0.208 72 D C 1.644 178.009 176.300 0.108 0.000 0.971 72 D CA 0.821 54.910 54.000 0.148 0.000 0.867 72 D CB 0.023 40.882 40.800 0.099 0.000 0.929 72 D HN 0.079 nan 8.370 nan 0.000 0.492 73 R N 0.552 121.094 120.500 0.070 0.000 2.310 73 R HA 0.171 4.513 4.340 0.004 0.000 0.202 73 R C 1.024 177.310 176.300 -0.023 0.000 0.933 73 R CA -0.083 56.030 56.100 0.022 0.000 1.054 73 R CB 0.054 30.356 30.300 0.004 0.000 0.985 73 R HN 0.381 nan 8.270 nan 0.000 0.489 74 I N -3.089 117.448 120.570 -0.055 0.000 2.562 74 I HA 0.313 4.486 4.170 0.004 0.000 0.301 74 I C 0.712 176.761 176.117 -0.113 0.000 1.003 74 I CA -0.304 60.875 61.300 -0.202 0.000 1.127 74 I CB 2.353 40.043 38.000 -0.515 0.000 1.304 74 I HN -0.278 nan 8.210 nan 0.000 0.446 75 S N 1.870 117.494 115.700 -0.127 0.000 2.549 75 S HA 0.234 4.707 4.470 0.004 0.000 0.225 75 S C 0.103 174.729 174.600 0.044 0.000 1.039 75 S CA -0.065 58.161 58.200 0.042 0.000 0.942 75 S CB 0.074 63.301 63.200 0.045 0.000 0.881 75 S HN 0.788 nan 8.310 nan 0.000 0.503 76 D N 0.825 121.110 120.400 -0.191 0.000 2.217 76 D HA 0.470 5.112 4.640 0.004 0.000 0.243 76 D C -1.366 174.756 176.300 -0.297 0.000 1.054 76 D CA -0.104 53.829 54.000 -0.111 0.000 0.838 76 D CB 1.124 41.857 40.800 -0.111 0.000 1.162 76 D HN 0.269 nan 8.370 nan 0.000 0.472 77 W N 1.000 122.257 121.300 -0.071 0.000 2.962 77 W HA 0.681 5.343 4.660 0.003 0.000 0.341 77 W C 0.416 176.880 176.519 -0.092 0.000 1.155 77 W CA -0.808 56.477 57.345 -0.099 0.000 1.165 77 W CB 1.730 31.150 29.460 -0.066 0.000 1.435 77 W HN 0.393 nan 8.180 nan 0.000 0.546 78 G N -0.815 108.060 108.800 0.124 0.000 2.911 78 G HA2 0.777 4.740 3.960 0.004 0.000 0.299 78 G HA3 0.777 4.740 3.960 0.004 0.000 0.299 78 G C -1.455 173.454 174.900 0.016 0.000 1.283 78 G CA 0.164 45.287 45.100 0.038 0.000 0.805 78 G HN 0.707 nan 8.290 nan 0.000 0.548 85 R N 2.507 123.080 120.500 0.122 0.000 2.272 85 R HA 0.574 4.917 4.340 0.004 0.000 0.334 85 R C 0.255 176.713 176.300 0.263 0.000 1.117 85 R CA -0.332 55.850 56.100 0.137 0.000 0.966 85 R CB -0.281 30.038 30.300 0.033 0.000 1.049 85 R HN 0.704 nan 8.270 nan 0.000 0.477 86 V N 1.784 121.763 119.914 0.108 0.000 3.019 86 V HA 0.712 4.834 4.120 0.004 0.000 0.317 86 V C -2.473 173.441 176.094 -0.301 0.000 1.094 86 V CA -2.854 59.311 62.300 -0.225 0.000 1.000 86 V CB 1.800 33.270 31.823 -0.588 0.000 1.060 86 V HN 0.580 nan 8.190 nan 0.000 0.443 87 P HA 0.078 nan 4.420 nan 0.000 0.269 87 P C 0.542 177.536 177.300 -0.510 0.000 1.209 87 P CA -0.110 62.514 63.100 -0.792 0.000 0.776 87 P CB 0.750 31.895 31.700 -0.925 0.000 0.876 88 M N 2.932 122.296 119.600 -0.393 0.000 2.143 88 M HA -0.226 4.256 4.480 0.004 0.000 0.258 88 M C 2.016 178.158 176.300 -0.264 0.000 1.071 88 M CA 1.915 57.062 55.300 -0.256 0.000 1.088 88 M CB -1.305 31.181 32.600 -0.190 0.000 1.360 88 M HN 0.526 nan 8.290 nan 0.000 0.404 89 E N -0.998 119.027 120.200 -0.292 0.000 2.097 89 E HA -0.198 4.154 4.350 0.004 0.000 0.196 89 E C 1.691 178.117 176.600 -0.290 0.000 1.000 89 E CA 1.958 58.217 56.400 -0.235 0.000 0.804 89 E CB -0.096 29.479 29.700 -0.209 0.000 0.740 89 E HN 0.455 nan 8.360 nan 0.000 0.454 90 V N 0.184 119.856 119.914 -0.404 0.000 2.358 90 V HA -0.215 3.908 4.120 0.004 0.000 0.246 90 V C 2.399 178.251 176.094 -0.403 0.000 1.047 90 V CA 1.328 63.336 62.300 -0.487 0.000 1.035 90 V CB -0.241 31.098 31.823 -0.807 0.000 0.658 90 V HN 0.205 nan 8.190 nan 0.000 0.452 91 V N -0.318 119.388 119.914 -0.347 0.000 2.287 91 V HA -0.255 3.867 4.120 0.004 0.000 0.248 91 V C 2.408 178.374 176.094 -0.214 0.000 1.053 91 V CA 1.772 63.925 62.300 -0.244 0.000 1.027 91 V CB -0.582 31.133 31.823 -0.181 0.000 0.646 91 V HN 0.362 nan 8.190 nan 0.000 0.447 92 L N -0.806 120.283 121.223 -0.223 0.000 1.976 92 L HA -0.149 4.194 4.340 0.004 0.000 0.209 92 L C 2.282 178.928 176.870 -0.373 0.000 1.071 92 L CA 1.793 56.490 54.840 -0.238 0.000 0.746 92 L CB -1.087 40.867 42.059 -0.175 0.000 0.890 92 L HN 0.213 nan 8.230 nan 0.000 0.432 93 L N -0.768 120.194 121.223 -0.435 0.000 2.081 93 L HA -0.291 4.051 4.340 0.004 0.000 0.212 93 L C 2.615 179.321 176.870 -0.273 0.000 1.080 93 L CA 1.453 56.022 54.840 -0.452 0.000 0.754 93 L CB -0.497 41.364 42.059 -0.329 0.000 0.893 93 L HN 0.320 nan 8.230 nan 0.000 0.433 94 K N 0.584 120.854 120.400 -0.215 0.000 2.026 94 K HA -0.192 4.130 4.320 0.004 0.000 0.208 94 K C 2.057 178.597 176.600 -0.101 0.000 1.048 94 K CA 1.402 57.613 56.287 -0.127 0.000 0.929 94 K CB 0.065 32.496 32.500 -0.115 0.000 0.713 94 K HN 0.202 nan 8.250 nan 0.000 0.439 95 K N -0.166 120.159 120.400 -0.125 0.000 2.280 95 K HA -0.073 4.249 4.320 0.004 0.000 0.202 95 K C 1.580 178.120 176.600 -0.100 0.000 1.047 95 K CA 0.792 57.020 56.287 -0.097 0.000 0.942 95 K CB 0.222 32.660 32.500 -0.103 0.000 0.739 95 K HN 0.025 nan 8.250 nan 0.000 0.457 96 V N 0.401 120.235 119.914 -0.133 0.000 3.578 96 V HA 0.026 4.148 4.120 0.004 0.000 0.290 96 V C 0.379 176.531 176.094 0.096 0.000 1.376 96 V CA 0.548 62.805 62.300 -0.072 0.000 1.083 96 V CB 0.755 32.459 31.823 -0.199 0.000 0.911 96 V HN 0.044 nan 8.190 nan 0.000 0.433 97 S N 1.419 117.124 115.700 0.008 0.000 2.582 97 S HA 0.171 4.644 4.470 0.004 0.000 0.249 97 S C 0.431 175.062 174.600 0.052 0.000 1.072 97 S CA 0.103 58.318 58.200 0.025 0.000 1.115 97 S CB -0.142 63.041 63.200 -0.029 0.000 0.790 97 S HN 0.635 nan 8.310 nan 0.000 0.459 98 S N 0.086 115.846 115.700 0.100 0.000 2.664 98 S HA 0.770 5.242 4.470 0.004 0.000 0.262 98 S C 0.570 175.227 174.600 0.096 0.000 1.229 98 S CA -0.247 58.000 58.200 0.079 0.000 1.151 98 S CB 1.087 64.326 63.200 0.066 0.000 1.054 98 S HN 0.548 nan 8.310 nan 0.000 0.483 99 G N 3.305 112.140 108.800 0.058 0.000 3.185 99 G HA2 -0.184 3.779 3.960 0.004 0.000 0.242 99 G HA3 -0.184 3.779 3.960 0.004 0.000 0.242 99 G C -0.183 174.734 174.900 0.028 0.000 1.754 99 G CA -0.334 44.799 45.100 0.054 0.000 1.225 99 G HN 1.255 nan 8.290 nan 0.000 0.539 100 F N 3.548 123.407 119.950 -0.153 0.000 2.500 100 F HA 0.298 4.827 4.527 0.004 0.000 0.409 100 F C 1.713 177.370 175.800 -0.239 0.000 0.982 100 F CA 0.914 58.757 58.000 -0.261 0.000 1.163 100 F CB 0.679 39.342 39.000 -0.561 0.000 0.942 100 F HN 0.879 nan 8.300 nan 0.000 0.535 101 S N 3.435 118.683 115.700 -0.753 0.000 2.743 101 S HA 0.175 4.647 4.470 0.004 0.000 0.230 101 S C 1.658 175.699 174.600 -0.931 0.000 0.950 101 S CA -0.044 57.768 58.200 -0.647 0.000 0.976 101 S CB -0.333 62.654 63.200 -0.354 0.000 0.779 101 S HN 0.876 nan 8.310 nan 0.000 0.487 102 G N 1.165 108.834 108.800 -1.885 0.000 2.511 102 G HA2 0.229 4.191 3.960 0.004 0.000 0.217 102 G HA3 0.229 4.191 3.960 0.004 0.000 0.217 102 G C 0.513 175.212 174.900 -0.335 0.000 1.133 102 G CA 0.751 45.176 45.100 -1.124 0.000 0.792 102 G HN 0.869 nan 8.290 nan 0.000 0.539 103 V N -1.687 118.097 119.914 -0.216 0.000 2.769 103 V HA 0.582 4.704 4.120 0.004 0.000 0.312 103 V C -0.088 176.000 176.094 -0.012 0.000 1.061 103 V CA -1.874 60.453 62.300 0.045 0.000 0.931 103 V CB 2.046 34.029 31.823 0.267 0.000 1.010 103 V HN -0.047 nan 8.190 nan 0.000 0.433 104 I N 3.897 124.492 120.570 0.043 0.000 2.662 104 I HA 0.205 4.378 4.170 0.004 0.000 0.285 104 I C 1.119 177.239 176.117 0.006 0.000 1.161 104 I CA 0.572 61.877 61.300 0.009 0.000 1.415 104 I CB 0.000 38.018 38.000 0.031 0.000 1.385 104 I HN 0.736 nan 8.210 nan 0.000 0.552 105 R N 5.083 125.572 120.500 -0.019 0.000 2.490 105 R HA 0.225 4.568 4.340 0.004 0.000 0.280 105 R C -0.367 175.925 176.300 -0.014 0.000 1.077 105 R CA -0.934 55.154 56.100 -0.020 0.000 1.065 105 R CB 0.907 31.197 30.300 -0.016 0.000 1.003 105 R HN 0.337 nan 8.270 nan 0.000 0.470 106 L N 4.240 125.448 121.223 -0.026 0.000 2.295 106 L HA 0.062 4.405 4.340 0.004 0.000 0.288 106 L C 0.553 177.439 176.870 0.026 0.000 1.079 106 L CA 0.083 54.917 54.840 -0.009 0.000 0.830 106 L CB 0.609 42.644 42.059 -0.040 0.000 1.200 106 L HN 0.555 nan 8.230 nan 0.000 0.438 107 L N 3.362 124.608 121.223 0.038 0.000 2.179 107 L HA 0.261 4.604 4.340 0.004 0.000 0.208 107 L C 0.562 177.473 176.870 0.069 0.000 1.096 107 L CA 0.939 55.814 54.840 0.059 0.000 0.779 107 L CB -0.959 41.145 42.059 0.076 0.000 0.922 107 L HN 0.816 nan 8.230 nan 0.000 0.443 108 D N -2.570 117.869 120.400 0.066 0.000 2.808 108 D HA 0.270 4.913 4.640 0.004 0.000 0.294 108 D C -1.936 174.392 176.300 0.046 0.000 1.278 108 D CA -0.407 53.589 54.000 -0.007 0.000 0.756 108 D CB 0.900 41.660 40.800 -0.066 0.000 1.271 108 D HN -0.082 nan 8.370 nan 0.000 0.425 109 W N 0.745 121.796 121.300 -0.414 0.000 3.275 109 W HA 0.672 5.335 4.660 0.004 0.000 0.306 109 W C -2.140 174.025 176.519 -0.589 0.000 1.259 109 W CA -1.005 56.158 57.345 -0.303 0.000 1.194 109 W CB -0.033 29.362 29.460 -0.109 0.000 1.375 109 W HN 0.295 nan 8.180 nan 0.000 0.564 110 F N 1.265 121.367 119.950 0.254 0.000 2.613 110 F HA 0.447 4.976 4.527 0.004 0.000 0.314 110 F C -0.100 175.867 175.800 0.277 0.000 1.075 110 F CA -1.090 56.950 58.000 0.066 0.000 0.945 110 F CB 2.475 41.474 39.000 -0.003 0.000 1.310 110 F HN 0.391 nan 8.300 nan 0.000 0.467 111 E N 1.848 122.225 120.200 0.294 0.000 2.191 111 E HA 0.677 5.029 4.350 0.004 0.000 0.274 111 E C -1.104 175.457 176.600 -0.065 0.000 0.948 111 E CA -0.605 55.775 56.400 -0.034 0.000 0.802 111 E CB 1.518 31.204 29.700 -0.024 0.000 1.137 111 E HN 0.649 nan 8.360 nan 0.000 0.397 112 R N 3.332 123.724 120.500 -0.180 0.000 2.912 112 R HA 0.305 4.647 4.340 0.004 0.000 0.262 112 R C -1.964 174.276 176.300 -0.100 0.000 1.057 112 R CA -2.006 54.046 56.100 -0.081 0.000 0.981 112 R CB 1.152 31.441 30.300 -0.019 0.000 1.201 112 R HN 0.393 nan 8.270 nan 0.000 0.484 113 P HA -0.214 nan 4.420 nan 0.000 0.218 113 P C -0.400 176.887 177.300 -0.021 0.000 1.165 113 P CA 1.730 64.813 63.100 -0.028 0.000 0.922 113 P CB 0.189 31.882 31.700 -0.012 0.000 0.794 114 D N -2.224 118.173 120.400 -0.006 0.000 2.538 114 D HA 0.212 4.854 4.640 0.004 0.000 0.231 114 D C -0.074 176.254 176.300 0.047 0.000 1.229 114 D CA -0.061 53.956 54.000 0.029 0.000 0.828 114 D CB 0.231 41.055 40.800 0.039 0.000 1.035 114 D HN 0.142 nan 8.370 nan 0.000 0.495 115 S N -1.435 114.260 115.700 -0.010 0.000 2.636 115 S HA 0.597 5.070 4.470 0.004 0.000 0.266 115 S C -1.528 173.027 174.600 -0.074 0.000 1.147 115 S CA -1.024 57.210 58.200 0.057 0.000 0.815 115 S CB 0.963 64.242 63.200 0.131 0.000 1.119 115 S HN -0.067 nan 8.310 nan 0.000 0.470 116 F N 0.334 120.366 119.950 0.136 0.000 2.532 116 F HA 0.730 5.259 4.527 0.003 0.000 0.321 116 F C -0.364 175.502 175.800 0.109 0.000 1.089 116 F CA -0.737 57.358 58.000 0.159 0.000 0.926 116 F CB 2.366 41.430 39.000 0.107 0.000 1.168 116 F HN 0.518 nan 8.300 nan 0.000 0.459 117 V N 4.661 124.769 119.914 0.324 0.000 2.409 117 V HA 0.438 4.561 4.120 0.004 0.000 0.291 117 V C -0.430 175.788 176.094 0.206 0.000 1.020 117 V CA -0.743 61.618 62.300 0.101 0.000 0.848 117 V CB 1.619 33.467 31.823 0.042 0.000 0.990 117 V HN 0.505 nan 8.190 nan 0.000 0.430 118 L N 5.571 126.837 121.223 0.072 0.000 2.307 118 L HA 0.584 4.927 4.340 0.004 0.000 0.284 118 L C -0.715 176.164 176.870 0.014 0.000 1.023 118 L CA -0.691 54.203 54.840 0.090 0.000 0.810 118 L CB 1.834 43.920 42.059 0.046 0.000 1.231 118 L HN 0.393 nan 8.230 nan 0.000 0.423 119 I N 4.939 125.515 120.570 0.010 0.000 2.306 119 I HA 0.319 4.491 4.170 0.004 0.000 0.288 119 I C -0.104 175.993 176.117 -0.034 0.000 1.036 119 I CA -0.287 60.954 61.300 -0.098 0.000 1.221 119 I CB 0.968 38.852 38.000 -0.193 0.000 1.385 119 I HN 0.321 nan 8.210 nan 0.000 0.472 120 L N 5.249 126.457 121.223 -0.026 0.000 2.332 120 L HA 0.491 4.833 4.340 0.004 0.000 0.269 120 L C 0.845 177.719 176.870 0.008 0.000 1.016 120 L CA -0.757 54.085 54.840 0.002 0.000 0.809 120 L CB 0.940 43.008 42.059 0.016 0.000 1.280 120 L HN 0.516 nan 8.230 nan 0.000 0.447 121 E N 0.886 121.093 120.200 0.013 0.000 2.409 121 E HA 0.238 4.590 4.350 0.004 0.000 0.257 121 E C -0.242 176.369 176.600 0.017 0.000 1.150 121 E CA -0.177 56.233 56.400 0.017 0.000 0.942 121 E CB 0.875 30.576 29.700 0.002 0.000 0.979 121 E HN 0.281 nan 8.360 nan 0.000 0.447 122 R N 2.032 122.545 120.500 0.022 0.000 2.631 122 R HA 0.231 4.573 4.340 0.004 0.000 0.289 122 R C -2.696 173.615 176.300 0.018 0.000 1.303 122 R CA -1.610 54.504 56.100 0.023 0.000 0.989 122 R CB 1.008 31.330 30.300 0.038 0.000 1.208 122 R HN 0.312 nan 8.270 nan 0.000 0.461 123 P HA 0.281 nan 4.420 nan 0.000 0.276 123 P C -1.111 176.198 177.300 0.016 0.000 1.244 123 P CA -0.285 62.817 63.100 0.004 0.000 0.801 123 P CB 1.409 33.100 31.700 -0.016 0.000 1.006 124 E N 0.834 121.047 120.200 0.021 0.000 2.347 124 E HA 0.413 4.766 4.350 0.004 0.000 0.285 124 E C -2.580 174.040 176.600 0.034 0.000 0.925 124 E CA -1.458 54.960 56.400 0.030 0.000 0.779 124 E CB 0.902 30.622 29.700 0.033 0.000 1.233 124 E HN 0.328 nan 8.360 nan 0.000 0.414 125 P HA 0.448 nan 4.420 nan 0.000 0.274 125 P C -1.112 176.216 177.300 0.046 0.000 1.246 125 P CA -0.665 62.465 63.100 0.049 0.000 0.795 125 P CB 0.668 32.405 31.700 0.062 0.000 1.006 126 V N -2.427 117.514 119.914 0.046 0.000 3.147 126 V HA 0.734 4.857 4.120 0.004 0.000 0.306 126 V C -1.310 174.816 176.094 0.053 0.000 1.209 126 V CA -0.752 61.568 62.300 0.034 0.000 1.023 126 V CB 1.851 33.680 31.823 0.011 0.000 1.059 126 V HN 0.661 nan 8.190 nan 0.000 0.435 127 Q N 1.106 120.934 119.800 0.048 0.000 2.352 127 Q HA 0.418 4.760 4.340 0.004 0.000 0.270 127 Q C -1.890 174.138 176.000 0.047 0.000 1.006 127 Q CA -0.521 55.333 55.803 0.085 0.000 0.880 127 Q CB 2.484 31.327 28.738 0.174 0.000 1.392 127 Q HN 1.149 nan 8.270 nan 0.000 0.401 128 D N 2.001 122.439 120.400 0.063 0.000 2.344 128 D HA 0.047 4.689 4.640 0.004 0.000 0.244 128 D C 0.931 177.284 176.300 0.088 0.000 1.134 128 D CA -0.426 53.594 54.000 0.034 0.000 0.930 128 D CB 0.862 41.686 40.800 0.041 0.000 1.175 128 D HN 0.635 nan 8.370 nan 0.000 0.437 129 L N 0.541 121.780 121.223 0.026 0.000 2.127 129 L HA -0.147 4.195 4.340 0.004 0.000 0.211 129 L C 1.935 178.925 176.870 0.200 0.000 1.089 129 L CA 1.073 55.957 54.840 0.073 0.000 0.757 129 L CB -0.324 41.736 42.059 0.001 0.000 0.899 129 L HN 0.490 nan 8.230 nan 0.000 0.434 130 F N 1.159 121.149 119.950 0.066 0.000 2.075 130 F HA -0.293 4.237 4.527 0.005 0.000 0.297 130 F C 2.260 178.121 175.800 0.103 0.000 1.113 130 F CA 2.050 60.097 58.000 0.079 0.000 1.218 130 F CB -0.284 38.740 39.000 0.040 0.000 0.984 130 F HN 0.152 nan 8.300 nan 0.000 0.472 131 D N -0.205 120.289 120.400 0.157 0.000 2.144 131 D HA -0.220 4.423 4.640 0.004 0.000 0.199 131 D C 2.141 178.462 176.300 0.034 0.000 0.984 131 D CA 1.374 55.404 54.000 0.050 0.000 0.834 131 D CB -0.764 40.126 40.800 0.149 0.000 0.955 131 D HN 0.370 nan 8.370 nan 0.000 0.465 132 F N 1.344 121.284 119.950 -0.015 0.000 2.134 132 F HA -0.117 4.412 4.527 0.004 0.000 0.299 132 F C 2.212 178.001 175.800 -0.019 0.000 1.097 132 F CA 1.106 59.113 58.000 0.012 0.000 1.264 132 F CB -0.139 38.902 39.000 0.068 0.000 1.001 132 F HN -0.148 nan 8.300 nan 0.000 0.479 133 I N -0.773 119.908 120.570 0.185 0.000 2.353 133 I HA -0.263 3.910 4.170 0.004 0.000 0.248 133 I C 2.180 178.218 176.117 -0.131 0.000 1.119 133 I CA 1.489 62.819 61.300 0.050 0.000 1.417 133 I CB -0.758 37.279 38.000 0.061 0.000 1.078 133 I HN 0.082 nan 8.210 nan 0.000 0.421 134 T N 0.229 114.633 114.554 -0.250 0.000 2.833 134 T HA -0.176 4.177 4.350 0.004 0.000 0.269 134 T C 1.717 176.309 174.700 -0.181 0.000 1.054 134 T CA 1.404 63.334 62.100 -0.284 0.000 1.135 134 T CB -0.164 68.443 68.868 -0.435 0.000 0.869 134 T HN 0.433 nan 8.240 nan 0.000 0.466 135 E N 0.352 120.443 120.200 -0.181 0.000 2.086 135 E HA 0.079 4.432 4.350 0.004 0.000 0.190 135 E C 2.405 178.886 176.600 -0.198 0.000 0.975 135 E CA 0.490 56.787 56.400 -0.171 0.000 0.813 135 E CB 0.095 29.689 29.700 -0.177 0.000 0.768 135 E HN 0.308 nan 8.360 nan 0.000 0.457 136 R N 0.302 120.632 120.500 -0.284 0.000 2.280 136 R HA 0.154 4.496 4.340 0.004 0.000 0.195 136 R C 0.868 177.079 176.300 -0.148 0.000 0.935 136 R CA 0.429 56.375 56.100 -0.257 0.000 1.033 136 R CB 0.756 30.801 30.300 -0.425 0.000 0.964 136 R HN 0.139 nan 8.270 nan 0.000 0.489 137 G N 1.124 109.851 108.800 -0.121 0.000 2.642 137 G HA2 -0.289 3.674 3.960 0.004 0.000 0.231 137 G HA3 -0.289 3.674 3.960 0.004 0.000 0.231 137 G C -0.263 174.608 174.900 -0.047 0.000 1.338 137 G CA -0.481 44.573 45.100 -0.077 0.000 0.883 137 G HN 0.434 nan 8.290 nan 0.000 0.570 138 A N -0.560 122.234 122.820 -0.044 0.000 2.561 138 A HA 0.479 4.802 4.320 0.004 0.000 0.234 138 A C 0.873 178.444 177.584 -0.022 0.000 1.055 138 A CA 0.834 52.847 52.037 -0.041 0.000 0.756 138 A CB -0.192 18.770 19.000 -0.063 0.000 0.986 138 A HN 1.327 nan 8.150 nan 0.000 0.505 139 L N 2.082 123.300 121.223 -0.007 0.000 2.343 139 L HA 0.279 4.622 4.340 0.004 0.000 0.275 139 L C 0.620 177.462 176.870 -0.047 0.000 1.056 139 L CA -0.529 54.303 54.840 -0.014 0.000 0.804 139 L CB 0.966 43.026 42.059 0.002 0.000 1.203 139 L HN 0.782 nan 8.230 nan 0.000 0.440 140 Q N 1.313 121.066 119.800 -0.079 0.000 2.392 140 Q HA 0.000 4.343 4.340 0.004 0.000 0.262 140 Q C 0.665 176.627 176.000 -0.064 0.000 1.003 140 Q CA -0.074 55.694 55.803 -0.059 0.000 0.888 140 Q CB 1.039 29.751 28.738 -0.043 0.000 1.260 140 Q HN 0.539 nan 8.270 nan 0.000 0.435 141 E N 1.650 121.865 120.200 0.026 0.000 2.160 141 E HA -0.282 4.070 4.350 0.004 0.000 0.195 141 E C 1.573 178.153 176.600 -0.034 0.000 0.991 141 E CA 1.233 57.721 56.400 0.147 0.000 0.810 141 E CB 0.106 29.988 29.700 0.304 0.000 0.742 141 E HN 0.667 nan 8.360 nan 0.000 0.466 142 E N 0.883 121.013 120.200 -0.116 0.000 2.106 142 E HA -0.206 4.146 4.350 0.004 0.000 0.192 142 E C 2.120 178.555 176.600 -0.276 0.000 0.984 142 E CA 0.641 56.935 56.400 -0.177 0.000 0.806 142 E CB 0.045 29.715 29.700 -0.051 0.000 0.750 142 E HN 0.135 nan 8.360 nan 0.000 0.458 143 L N 0.769 121.715 121.223 -0.462 0.000 2.072 143 L HA 0.059 4.401 4.340 0.004 0.000 0.205 143 L C 2.287 178.811 176.870 -0.576 0.000 1.079 143 L CA 2.026 56.420 54.840 -0.743 0.000 0.752 143 L CB -0.692 40.742 42.059 -1.041 0.000 0.906 143 L HN 0.181 nan 8.230 nan 0.000 0.436 144 A N -0.567 122.102 122.820 -0.253 0.000 1.972 144 A HA -0.220 4.103 4.320 0.004 0.000 0.219 144 A C 2.521 180.240 177.584 0.224 0.000 1.169 144 A CA 1.649 53.713 52.037 0.044 0.000 0.635 144 A CB -0.609 18.501 19.000 0.182 0.000 0.810 144 A HN 0.477 nan 8.150 nan 0.000 0.446 145 R N -0.547 119.960 120.500 0.012 0.000 2.066 145 R HA -0.115 4.228 4.340 0.004 0.000 0.232 145 R C 2.598 178.957 176.300 0.099 0.000 1.131 145 R CA 1.674 57.684 56.100 -0.150 0.000 0.955 145 R CB -0.322 29.628 30.300 -0.583 0.000 0.851 145 R HN 0.541 nan 8.270 nan 0.000 0.432 146 S N -0.199 115.507 115.700 0.011 0.000 2.356 146 S HA -0.118 4.354 4.470 0.004 0.000 0.223 146 S C 1.869 176.686 174.600 0.362 0.000 1.032 146 S CA 1.120 59.391 58.200 0.119 0.000 1.005 146 S CB -0.349 62.857 63.200 0.009 0.000 0.867 146 S HN 0.415 nan 8.310 nan 0.000 0.449 147 F N -0.043 119.964 119.950 0.096 0.000 2.075 147 F HA -0.082 4.448 4.527 0.004 0.000 0.297 147 F C 2.228 178.135 175.800 0.179 0.000 1.113 147 F CA 1.187 59.239 58.000 0.086 0.000 1.218 147 F CB -0.446 38.574 39.000 0.034 0.000 0.984 147 F HN 0.283 nan 8.300 nan 0.000 0.472 148 F N 0.519 120.661 119.950 0.321 0.000 2.095 148 F HA -0.289 4.240 4.527 0.004 0.000 0.298 148 F C 2.371 178.289 175.800 0.197 0.000 1.104 148 F CA 1.468 59.610 58.000 0.237 0.000 1.232 148 F CB -0.837 38.359 39.000 0.327 0.000 0.987 148 F HN 0.123 nan 8.300 nan 0.000 0.475 149 W N 1.400 122.791 121.300 0.151 0.000 2.318 149 W HA -0.278 4.385 4.660 0.005 0.000 0.313 149 W C 2.122 178.609 176.519 -0.053 0.000 1.221 149 W CA 2.316 59.669 57.345 0.013 0.000 1.266 149 W CB -0.712 28.777 29.460 0.048 0.000 1.150 149 W HN 0.203 nan 8.180 nan 0.000 0.496 150 Q N -0.266 119.641 119.800 0.177 0.000 2.170 150 Q HA -0.181 4.162 4.340 0.004 0.000 0.203 150 Q C 2.133 178.078 176.000 -0.091 0.000 0.976 150 Q CA 1.785 57.626 55.803 0.065 0.000 0.858 150 Q CB -0.478 28.320 28.738 0.100 0.000 0.907 150 Q HN 0.145 nan 8.270 nan 0.000 0.433 151 V N 0.974 120.795 119.914 -0.155 0.000 2.427 151 V HA -0.244 3.878 4.120 0.004 0.000 0.248 151 V C 2.135 177.989 176.094 -0.400 0.000 1.051 151 V CA 1.404 63.555 62.300 -0.249 0.000 1.048 151 V CB -0.392 31.283 31.823 -0.247 0.000 0.666 151 V HN 0.315 nan 8.190 nan 0.000 0.456 152 L N -0.469 120.413 121.223 -0.567 0.000 2.083 152 L HA -0.138 4.204 4.340 0.004 0.000 0.209 152 L C 2.712 179.199 176.870 -0.638 0.000 1.083 152 L CA 1.405 55.816 54.840 -0.716 0.000 0.752 152 L CB -0.506 41.070 42.059 -0.805 0.000 0.899 152 L HN 0.300 nan 8.230 nan 0.000 0.433 153 E N -0.163 119.728 120.200 -0.515 0.000 2.106 153 E HA -0.180 4.173 4.350 0.004 0.000 0.192 153 E C 2.251 178.686 176.600 -0.274 0.000 0.984 153 E CA 1.278 57.438 56.400 -0.400 0.000 0.806 153 E CB -0.125 29.446 29.700 -0.214 0.000 0.750 153 E HN 0.500 nan 8.360 nan 0.000 0.458 154 A N 0.846 123.639 122.820 -0.045 0.000 1.929 154 A HA -0.082 4.240 4.320 0.004 0.000 0.216 154 A C 2.564 180.146 177.584 -0.003 0.000 1.176 154 A CA 1.011 53.170 52.037 0.204 0.000 0.628 154 A CB -0.450 18.641 19.000 0.151 0.000 0.816 154 A HN 0.118 nan 8.150 nan 0.000 0.444 155 V N 0.060 119.800 119.914 -0.290 0.000 2.427 155 V HA -0.232 3.891 4.120 0.004 0.000 0.248 155 V C 2.591 178.312 176.094 -0.621 0.000 1.051 155 V CA 2.075 64.094 62.300 -0.469 0.000 1.048 155 V CB -0.818 30.565 31.823 -0.733 0.000 0.666 155 V HN 0.508 nan 8.190 nan 0.000 0.456 156 R N -0.624 119.485 120.500 -0.652 0.000 2.081 156 R HA -0.208 4.135 4.340 0.004 0.000 0.235 156 R C 2.338 178.516 176.300 -0.203 0.000 1.131 156 R CA 1.901 57.726 56.100 -0.457 0.000 0.960 156 R CB -0.565 29.496 30.300 -0.397 0.000 0.856 156 R HN 0.677 nan 8.270 nan 0.000 0.436 157 H N 0.386 119.272 119.070 -0.306 0.000 2.267 157 H HA -0.153 4.405 4.556 0.004 0.000 0.297 157 H C 1.981 177.297 175.328 -0.021 0.000 1.080 157 H CA 2.144 58.053 56.048 -0.231 0.000 1.278 157 H CB -0.506 29.069 29.762 -0.311 0.000 1.365 157 H HN 0.161 nan 8.280 nan 0.000 0.489 158 C N 0.525 119.790 119.300 -0.060 0.000 2.413 158 C HA -0.166 4.297 4.460 0.004 0.000 0.276 158 C C 2.637 177.697 174.990 0.117 0.000 1.236 158 C CA 1.323 60.358 59.018 0.027 0.000 1.735 158 C CB -1.253 26.671 27.740 0.307 0.000 2.031 158 C HN 0.698 nan 8.230 nan 0.000 0.474 159 H N 0.704 119.765 119.070 -0.016 0.000 2.321 159 H HA -0.021 4.537 4.556 0.005 0.000 0.300 159 H C 1.463 176.788 175.328 -0.004 0.000 1.087 159 H CA 1.002 57.077 56.048 0.044 0.000 1.319 159 H CB -0.752 29.102 29.762 0.153 0.000 1.379 159 H HN 0.489 nan 8.280 nan 0.000 0.501 163 V N 1.284 121.201 119.914 0.005 0.000 2.555 163 V HA 0.716 4.838 4.120 0.004 0.000 0.302 163 V C -0.693 175.456 176.094 0.092 0.000 1.038 163 V CA -0.917 61.412 62.300 0.048 0.000 0.887 163 V CB 2.027 33.887 31.823 0.062 0.000 0.991 163 V HN 0.191 nan 8.190 nan 0.000 0.434 164 L N 3.742 125.003 121.223 0.063 0.000 2.325 164 L HA 0.483 4.826 4.340 0.004 0.000 0.281 164 L C 1.103 178.038 176.870 0.110 0.000 1.004 164 L CA 0.064 54.928 54.840 0.039 0.000 0.823 164 L CB 1.136 43.149 42.059 -0.077 0.000 1.236 164 L HN 0.736 nan 8.230 nan 0.000 0.415 165 H N 4.555 123.650 119.070 0.042 0.000 2.357 165 H HA -0.044 4.515 4.556 0.005 0.000 0.301 165 H C 0.726 175.950 175.328 -0.172 0.000 1.082 165 H CA 1.974 57.933 56.048 -0.149 0.000 1.342 165 H CB 0.518 30.073 29.762 -0.345 0.000 1.389 165 H HN 0.749 nan 8.280 nan 0.000 0.511 166 R N -0.718 119.834 120.500 0.087 0.000 3.977 166 R HA -0.197 4.146 4.340 0.004 0.000 0.428 166 R C -0.373 175.944 176.300 0.028 0.000 1.079 166 R CA 1.277 57.382 56.100 0.008 0.000 1.269 166 R CB -1.542 28.678 30.300 -0.133 0.000 1.856 166 R HN 0.330 nan 8.270 nan 0.000 0.551 167 D N 0.143 120.676 120.400 0.222 0.000 2.940 167 D HA 0.271 4.913 4.640 0.004 0.000 0.366 167 D C -0.477 175.755 176.300 -0.114 0.000 1.446 167 D CA -0.312 53.710 54.000 0.036 0.000 0.780 167 D CB 0.363 41.106 40.800 -0.095 0.000 1.206 167 D HN 0.167 nan 8.370 nan 0.000 0.454 168 I N 2.198 122.624 120.570 -0.240 0.000 2.587 168 I HA 0.131 4.303 4.170 0.004 0.000 0.284 168 I C 0.546 176.406 176.117 -0.428 0.000 1.134 168 I CA 0.609 61.655 61.300 -0.423 0.000 1.410 168 I CB 0.213 38.051 38.000 -0.269 0.000 1.392 168 I HN 0.111 nan 8.210 nan 0.000 0.545 169 K N 3.217 123.343 120.400 -0.457 0.000 2.711 169 K HA 0.210 4.532 4.320 0.004 0.000 0.294 169 K C -0.294 176.178 176.600 -0.213 0.000 1.037 169 K CA -0.772 55.185 56.287 -0.549 0.000 0.858 169 K CB 0.693 32.486 32.500 -1.179 0.000 1.521 169 K HN 0.341 nan 8.250 nan 0.000 0.386 170 D N 0.922 121.321 120.400 -0.002 0.000 2.133 170 D HA -0.259 4.383 4.640 0.004 0.000 0.192 170 D C 1.047 177.365 176.300 0.030 0.000 1.001 170 D CA 1.956 56.008 54.000 0.086 0.000 0.844 170 D CB -0.354 40.603 40.800 0.262 0.000 0.944 170 D HN 0.693 nan 8.370 nan 0.000 0.447 171 E N -0.249 119.941 120.200 -0.016 0.000 2.209 171 E HA -0.097 4.255 4.350 0.004 0.000 0.196 171 E C 0.868 177.365 176.600 -0.173 0.000 0.993 171 E CA 0.796 57.137 56.400 -0.099 0.000 0.819 171 E CB -0.167 29.390 29.700 -0.239 0.000 0.745 171 E HN 0.304 nan 8.360 nan 0.000 0.477 172 N N 0.310 118.882 118.700 -0.213 0.000 2.276 172 N HA 0.154 4.897 4.740 0.004 0.000 0.212 172 N C -0.505 174.870 175.510 -0.224 0.000 1.127 172 N CA 0.323 53.230 53.050 -0.238 0.000 0.834 172 N CB 0.658 38.988 38.487 -0.262 0.000 1.014 172 N HN 0.112 nan 8.380 nan 0.000 0.491 173 I N 1.206 121.667 120.570 -0.181 0.000 2.418 173 I HA 0.246 4.418 4.170 0.004 0.000 0.287 173 I C -0.841 175.176 176.117 -0.167 0.000 1.008 173 I CA -0.806 60.382 61.300 -0.187 0.000 1.104 173 I CB 1.760 39.645 38.000 -0.191 0.000 1.264 173 I HN -0.311 nan 8.210 nan 0.000 0.438 174 L N 7.444 128.567 121.223 -0.168 0.000 2.309 174 L HA 0.535 4.877 4.340 0.004 0.000 0.282 174 L C -0.265 176.483 176.870 -0.203 0.000 1.036 174 L CA -0.213 54.541 54.840 -0.144 0.000 0.806 174 L CB 1.503 43.502 42.059 -0.100 0.000 1.220 174 L HN 0.379 nan 8.230 nan 0.000 0.429 175 I N 2.615 123.066 120.570 -0.197 0.000 2.362 175 I HA 0.234 4.406 4.170 0.004 0.000 0.289 175 I C -0.373 175.671 176.117 -0.120 0.000 0.994 175 I CA -0.653 60.495 61.300 -0.253 0.000 1.158 175 I CB 1.558 39.342 38.000 -0.361 0.000 1.315 175 I HN 0.460 nan 8.210 nan 0.000 0.451 176 D N 7.431 127.769 120.400 -0.104 0.000 2.422 176 D HA 0.088 4.731 4.640 0.004 0.000 0.227 176 D C 1.044 177.347 176.300 0.004 0.000 1.190 176 D CA -0.374 53.604 54.000 -0.037 0.000 0.905 176 D CB 0.982 41.757 40.800 -0.042 0.000 1.034 176 D HN 0.290 nan 8.370 nan 0.000 0.507 177 L N 3.637 124.888 121.223 0.047 0.000 2.137 177 L HA -0.193 4.150 4.340 0.004 0.000 0.213 177 L C 1.686 178.652 176.870 0.160 0.000 1.085 177 L CA 1.447 56.352 54.840 0.109 0.000 0.760 177 L CB -1.235 40.914 42.059 0.150 0.000 0.893 177 L HN 0.524 nan 8.230 nan 0.000 0.434 178 N N -0.627 118.170 118.700 0.162 0.000 2.290 178 N HA -0.055 4.687 4.740 0.004 0.000 0.179 178 N C 1.599 177.235 175.510 0.211 0.000 1.016 178 N CA 0.360 53.569 53.050 0.264 0.000 0.871 178 N CB 0.136 38.708 38.487 0.143 0.000 0.987 178 N HN 0.390 nan 8.380 nan 0.000 0.431 179 R N 0.132 120.690 120.500 0.096 0.000 2.280 179 R HA 0.168 4.511 4.340 0.004 0.000 0.195 179 R C 0.872 177.192 176.300 0.032 0.000 0.935 179 R CA 0.550 56.685 56.100 0.059 0.000 1.033 179 R CB 0.445 30.760 30.300 0.025 0.000 0.964 179 R HN 0.142 nan 8.270 nan 0.000 0.489 180 G N 2.282 111.097 108.800 0.026 0.000 2.160 180 G HA2 -0.287 3.676 3.960 0.004 0.000 0.251 180 G HA3 -0.287 3.676 3.960 0.004 0.000 0.251 180 G C -0.420 174.494 174.900 0.023 0.000 1.008 180 G CA 0.181 45.303 45.100 0.036 0.000 0.724 180 G HN 0.447 nan 8.290 nan 0.000 0.514 181 E N -0.156 120.024 120.200 -0.034 0.000 2.191 181 E HA 0.652 5.005 4.350 0.004 0.000 0.278 181 E C 0.422 176.926 176.600 -0.161 0.000 0.972 181 E CA -0.865 55.489 56.400 -0.077 0.000 0.804 181 E CB 1.685 31.334 29.700 -0.085 0.000 1.110 181 E HN 0.289 nan 8.360 nan 0.000 0.394 182 L N 2.039 123.142 121.223 -0.200 0.000 2.344 182 L HA 0.525 4.867 4.340 0.004 0.000 0.272 182 L C 0.010 176.752 176.870 -0.214 0.000 1.035 182 L CA -0.825 53.854 54.840 -0.268 0.000 0.807 182 L CB 0.874 42.728 42.059 -0.341 0.000 1.237 182 L HN 0.392 nan 8.230 nan 0.000 0.442 183 K N 2.161 122.444 120.400 -0.196 0.000 2.482 183 K HA 0.489 4.812 4.320 0.004 0.000 0.251 183 K C -1.469 175.057 176.600 -0.122 0.000 0.936 183 K CA -0.950 55.243 56.287 -0.156 0.000 0.791 183 K CB 2.638 35.058 32.500 -0.133 0.000 1.213 183 K HN 0.191 nan 8.250 nan 0.000 0.428 184 L N 4.148 125.327 121.223 -0.074 0.000 2.397 184 L HA 0.454 4.796 4.340 0.004 0.000 0.271 184 L C 0.050 176.931 176.870 0.019 0.000 1.148 184 L CA 0.085 54.872 54.840 -0.088 0.000 0.825 184 L CB 0.454 42.463 42.059 -0.084 0.000 1.117 184 L HN 0.572 nan 8.230 nan 0.000 0.456 185 I N -1.486 119.049 120.570 -0.058 0.000 3.042 185 I HA 0.616 4.788 4.170 0.004 0.000 0.310 185 I C -0.788 175.315 176.117 -0.024 0.000 1.117 185 I CA -1.157 60.153 61.300 0.016 0.000 1.003 185 I CB 2.021 39.985 38.000 -0.060 0.000 1.228 185 I HN 0.521 nan 8.210 nan 0.000 0.443 186 D N 1.913 122.314 120.400 0.002 0.000 3.620 186 D HA -0.231 4.412 4.640 0.004 0.000 0.237 186 D C -0.830 175.308 176.300 -0.271 0.000 1.111 186 D CA 0.611 54.553 54.000 -0.097 0.000 1.070 186 D CB -0.824 39.819 40.800 -0.260 0.000 0.891 186 D HN 0.552 nan 8.370 nan 0.000 0.412 187 F N 0.865 120.647 119.950 -0.280 0.000 2.676 187 F HA 0.357 4.886 4.527 0.004 0.000 0.300 187 F C 2.319 177.908 175.800 -0.351 0.000 1.160 187 F CA 0.290 58.030 58.000 -0.432 0.000 1.401 187 F CB 0.295 39.139 39.000 -0.260 0.000 1.037 187 F HN 0.407 nan 8.300 nan 0.000 0.522 188 G N -0.872 107.832 108.800 -0.161 0.000 2.535 188 G HA2 -0.156 3.806 3.960 0.004 0.000 0.218 188 G HA3 -0.156 3.806 3.960 0.004 0.000 0.218 188 G C 1.441 176.220 174.900 -0.201 0.000 1.122 188 G CA 0.816 45.825 45.100 -0.152 0.000 0.769 188 G HN 0.342 nan 8.290 nan 0.000 0.549 189 S N -0.376 115.158 115.700 -0.278 0.000 2.629 189 S HA 0.363 4.836 4.470 0.004 0.000 0.236 189 S C 1.405 175.840 174.600 -0.276 0.000 1.010 189 S CA -0.138 57.886 58.200 -0.292 0.000 0.981 189 S CB 0.807 63.789 63.200 -0.363 0.000 0.919 189 S HN 0.529 nan 8.310 nan 0.000 0.514 190 G N 1.417 110.067 108.800 -0.250 0.000 2.631 190 G HA2 0.638 4.600 3.960 0.004 0.000 0.271 190 G HA3 0.638 4.600 3.960 0.004 0.000 0.271 190 G C -0.344 174.501 174.900 -0.091 0.000 1.302 190 G CA 0.187 45.191 45.100 -0.160 0.000 1.002 190 G HN 0.580 nan 8.290 nan 0.000 0.519 191 A N -1.538 121.261 122.820 -0.034 0.000 2.597 191 A HA 0.555 4.878 4.320 0.004 0.000 0.292 191 A C -0.588 177.027 177.584 0.052 0.000 1.057 191 A CA -0.772 51.276 52.037 0.019 0.000 0.674 191 A CB 0.497 19.543 19.000 0.076 0.000 1.278 191 A HN 0.740 nan 8.150 nan 0.000 0.416 192 L N 1.143 122.403 121.223 0.061 0.000 2.485 192 L HA 0.174 4.516 4.340 0.004 0.000 0.275 192 L C 0.295 177.224 176.870 0.098 0.000 1.207 192 L CA -0.372 54.496 54.840 0.046 0.000 0.855 192 L CB 0.322 42.393 42.059 0.021 0.000 1.114 192 L HN 0.714 nan 8.230 nan 0.000 0.485 193 L N 4.973 126.227 121.223 0.052 0.000 2.410 193 L HA 0.229 4.572 4.340 0.004 0.000 0.273 193 L C 0.015 176.920 176.870 0.057 0.000 1.152 193 L CA 0.508 55.385 54.840 0.061 0.000 0.855 193 L CB 0.113 42.152 42.059 -0.034 0.000 1.129 193 L HN 0.654 nan 8.230 nan 0.000 0.463 194 K N 2.084 122.531 120.400 0.079 0.000 2.509 194 K HA 0.448 4.770 4.320 0.004 0.000 0.266 194 K C -0.772 175.810 176.600 -0.030 0.000 0.987 194 K CA -0.861 55.402 56.287 -0.039 0.000 0.868 194 K CB 1.413 33.811 32.500 -0.170 0.000 1.421 194 K HN 0.360 nan 8.250 nan 0.000 0.444 195 D N 1.005 121.383 120.400 -0.037 0.000 2.346 195 D HA -0.027 4.616 4.640 0.004 0.000 0.206 195 D C 0.429 176.746 176.300 0.028 0.000 1.001 195 D CA 0.789 54.801 54.000 0.020 0.000 0.871 195 D CB 0.362 41.172 40.800 0.017 0.000 0.943 195 D HN 0.749 nan 8.370 nan 0.000 0.518 196 T N -1.333 113.155 114.554 -0.111 0.000 2.788 196 T HA 0.284 4.637 4.350 0.004 0.000 0.280 196 T C 0.707 175.164 174.700 -0.405 0.000 0.984 196 T CA -0.805 61.204 62.100 -0.151 0.000 0.972 196 T CB 1.754 70.515 68.868 -0.177 0.000 1.039 196 T HN -0.170 nan 8.240 nan 0.000 0.530 197 V N 0.855 120.497 119.914 -0.453 0.000 2.963 197 V HA 0.270 4.392 4.120 0.004 0.000 0.306 197 V C -1.108 174.599 176.094 -0.646 0.000 1.077 197 V CA -0.351 61.509 62.300 -0.733 0.000 1.124 197 V CB -0.157 31.418 31.823 -0.413 0.000 0.987 197 V HN 0.759 nan 8.190 nan 0.000 0.487 198 Y N 2.924 122.854 120.300 -0.615 0.000 2.387 198 Y HA 0.464 5.016 4.550 0.003 0.000 0.336 198 Y C 1.127 176.788 175.900 -0.398 0.000 1.067 198 Y CA 0.090 57.846 58.100 -0.573 0.000 1.114 198 Y CB 2.118 39.963 38.460 -1.025 0.000 1.208 198 Y HN 0.730 nan 8.280 nan 0.000 0.458 199 T N -3.184 111.390 114.554 0.035 0.000 3.058 199 T HA 0.154 4.506 4.350 0.004 0.000 0.278 199 T C -0.511 174.445 174.700 0.426 0.000 0.974 199 T CA -0.353 61.886 62.100 0.231 0.000 0.893 199 T CB -0.142 68.811 68.868 0.142 0.000 1.138 199 T HN 0.609 nan 8.240 nan 0.000 0.529 200 D N 0.494 121.085 120.400 0.318 0.000 2.433 200 D HA 0.553 5.196 4.640 0.004 0.000 0.236 200 D C -1.303 175.091 176.300 0.157 0.000 1.026 200 D CA -0.934 53.251 54.000 0.308 0.000 0.884 200 D CB 2.339 43.253 40.800 0.191 0.000 1.384 200 D HN 0.175 nan 8.370 nan 0.000 0.477 201 F N 0.768 120.583 119.950 -0.224 0.000 2.767 201 F HA 0.241 4.770 4.527 0.003 0.000 0.341 201 F C -1.742 173.896 175.800 -0.269 0.000 1.192 201 F CA -0.631 57.059 58.000 -0.518 0.000 1.127 201 F CB 1.978 40.085 39.000 -1.490 0.000 1.388 201 F HN 0.296 nan 8.300 nan 0.000 0.574 202 D N 3.792 123.716 120.400 -0.794 0.000 2.788 202 D HA 0.341 4.983 4.640 0.004 0.000 0.289 202 D C 0.751 176.576 176.300 -0.792 0.000 1.340 202 D CA 0.431 54.105 54.000 -0.544 0.000 0.831 202 D CB 0.378 41.027 40.800 -0.252 0.000 1.103 202 D HN 0.675 nan 8.370 nan 0.000 0.476 203 G N -0.872 106.899 108.800 -1.715 0.000 3.022 203 G HA2 0.242 4.205 3.960 0.004 0.000 0.157 203 G HA3 0.242 4.205 3.960 0.004 0.000 0.157 203 G C -0.053 174.631 174.900 -0.361 0.000 1.691 203 G CA -0.162 44.307 45.100 -1.052 0.000 1.079 203 G HN 0.232 nan 8.290 nan 0.000 0.549 204 T N 0.112 114.681 114.554 0.025 0.000 2.772 204 T HA 0.354 4.706 4.350 0.004 0.000 0.288 204 T C 1.159 176.094 174.700 0.391 0.000 0.994 204 T CA -0.498 61.706 62.100 0.175 0.000 0.951 204 T CB 2.245 71.180 68.868 0.111 0.000 0.933 204 T HN 0.444 nan 8.240 nan 0.000 0.447 205 R N 2.381 123.088 120.500 0.345 0.000 2.094 205 R HA -0.103 4.240 4.340 0.004 0.000 0.239 205 R C 1.948 178.401 176.300 0.255 0.000 1.137 205 R CA 1.521 57.814 56.100 0.322 0.000 0.943 205 R CB -0.508 29.941 30.300 0.248 0.000 0.850 205 R HN 0.488 nan 8.270 nan 0.000 0.433 206 V N 0.088 120.144 119.914 0.236 0.000 2.794 206 V HA -0.234 3.889 4.120 0.004 0.000 0.260 206 V C 0.986 177.198 176.094 0.196 0.000 1.103 206 V CA 1.546 63.956 62.300 0.182 0.000 1.125 206 V CB -0.446 31.449 31.823 0.119 0.000 0.702 206 V HN 0.389 nan 8.190 nan 0.000 0.494 207 Y N -0.320 120.100 120.300 0.200 0.000 2.485 207 Y HA 0.241 4.793 4.550 0.004 0.000 0.260 207 Y C 1.441 177.504 175.900 0.271 0.000 1.173 207 Y CA -0.163 58.081 58.100 0.240 0.000 1.252 207 Y CB 0.200 38.760 38.460 0.166 0.000 1.123 207 Y HN 0.283 nan 8.280 nan 0.000 0.524 208 S N 1.743 117.582 115.700 0.232 0.000 2.562 208 S HA 0.420 4.892 4.470 0.004 0.000 0.275 208 S C -2.634 171.753 174.600 -0.356 0.000 1.281 208 S CA -1.573 56.505 58.200 -0.203 0.000 1.045 208 S CB 1.529 64.492 63.200 -0.395 0.000 0.962 208 S HN -0.026 nan 8.310 nan 0.000 0.503 209 P HA 0.286 nan 4.420 nan 0.000 0.274 209 P C -2.246 174.525 177.300 -0.881 0.000 1.246 209 P CA -1.549 60.697 63.100 -1.423 0.000 0.795 209 P CB -0.006 31.143 31.700 -0.917 0.000 1.006 210 P HA -0.190 nan 4.420 nan 0.000 0.215 210 P C 1.589 178.650 177.300 -0.400 0.000 1.153 210 P CA 1.712 64.467 63.100 -0.575 0.000 0.853 210 P CB -0.255 31.144 31.700 -0.503 0.000 0.788 211 E N -0.649 119.393 120.200 -0.262 0.000 2.209 211 E HA -0.223 4.130 4.350 0.004 0.000 0.196 211 E C 2.003 178.603 176.600 0.000 0.000 0.993 211 E CA 1.103 57.484 56.400 -0.032 0.000 0.819 211 E CB -1.470 28.323 29.700 0.156 0.000 0.745 211 E HN 0.512 nan 8.360 nan 0.000 0.477 212 W N 1.592 122.726 121.300 -0.277 0.000 2.481 212 W HA -0.038 4.624 4.660 0.002 0.000 0.293 212 W C 1.670 177.930 176.519 -0.432 0.000 1.201 212 W CA 0.265 57.444 57.345 -0.277 0.000 1.328 212 W CB 0.081 29.251 29.460 -0.484 0.000 1.112 212 W HN -0.105 nan 8.180 nan 0.000 0.546 213 I N 1.651 121.895 120.570 -0.544 0.000 2.226 213 I HA -0.251 3.922 4.170 0.004 0.000 0.245 213 I C 2.364 178.079 176.117 -0.669 0.000 1.100 213 I CA 1.574 62.496 61.300 -0.630 0.000 1.374 213 I CB -1.183 36.589 38.000 -0.380 0.000 1.057 213 I HN 0.099 nan 8.210 nan 0.000 0.413 214 R N -0.827 119.285 120.500 -0.647 0.000 2.156 214 R HA -0.022 4.321 4.340 0.004 0.000 0.207 214 R C 1.177 177.049 176.300 -0.712 0.000 1.040 214 R CA 0.799 56.443 56.100 -0.761 0.000 1.013 214 R CB 0.080 29.726 30.300 -1.089 0.000 0.931 214 R HN 0.319 nan 8.270 nan 0.000 0.465 215 Y N -1.295 118.907 120.300 -0.162 0.000 2.588 215 Y HA 0.250 4.802 4.550 0.003 0.000 0.247 215 Y C -0.401 175.510 175.900 0.019 0.000 1.157 215 Y CA -0.941 57.140 58.100 -0.032 0.000 1.215 215 Y CB -0.198 38.263 38.460 0.001 0.000 1.245 215 Y HN 0.059 nan 8.280 nan 0.000 0.534 216 H N 0.908 119.844 119.070 -0.222 0.000 2.713 216 H HA -0.201 4.359 4.556 0.006 0.000 0.311 216 H C -0.077 175.400 175.328 0.248 0.000 1.175 216 H CA 0.921 56.737 56.048 -0.387 0.000 1.143 216 H CB -1.071 28.456 29.762 -0.393 0.000 1.434 216 H HN 0.507 nan 8.280 nan 0.000 0.418 217 R N -0.636 120.147 120.500 0.471 0.000 2.629 217 R HA 0.613 4.956 4.340 0.004 0.000 0.266 217 R C -1.341 175.213 176.300 0.423 0.000 1.051 217 R CA -1.108 55.224 56.100 0.386 0.000 0.895 217 R CB 2.093 32.510 30.300 0.196 0.000 1.246 217 R HN 0.156 nan 8.270 nan 0.000 0.459 218 Y N -1.961 118.459 120.300 0.199 0.000 2.750 218 Y HA 0.573 5.125 4.550 0.004 0.000 0.335 218 Y C -1.534 174.415 175.900 0.081 0.000 1.252 218 Y CA -1.382 56.818 58.100 0.166 0.000 1.064 218 Y CB 1.044 39.559 38.460 0.092 0.000 1.321 218 Y HN 0.712 nan 8.280 nan 0.000 0.451 219 H N -0.123 119.136 119.070 0.315 0.000 2.573 219 H HA 0.529 5.088 4.556 0.005 0.000 0.351 219 H C 0.885 176.446 175.328 0.389 0.000 1.163 219 H CA 0.009 56.225 56.048 0.281 0.000 1.205 219 H CB 2.086 31.938 29.762 0.150 0.000 1.605 219 H HN 1.005 nan 8.280 nan 0.000 0.525 220 G N 1.265 110.350 108.800 0.476 0.000 2.628 220 G HA2 -0.289 3.674 3.960 0.004 0.000 0.217 220 G HA3 -0.289 3.674 3.960 0.004 0.000 0.217 220 G C 1.396 176.432 174.900 0.227 0.000 1.240 220 G CA 0.734 46.010 45.100 0.293 0.000 0.792 220 G HN 0.582 nan 8.290 nan 0.000 0.593 221 R N 0.647 121.257 120.500 0.183 0.000 2.091 221 R HA -0.090 4.252 4.340 0.004 0.000 0.238 221 R C 3.082 179.434 176.300 0.087 0.000 1.136 221 R CA 1.786 57.964 56.100 0.129 0.000 0.959 221 R CB -0.504 29.781 30.300 -0.026 0.000 0.856 221 R HN 0.553 nan 8.270 nan 0.000 0.437 222 S N 0.557 116.327 115.700 0.117 0.000 2.414 222 S HA 0.033 4.506 4.470 0.004 0.000 0.227 222 S C 2.225 176.938 174.600 0.187 0.000 1.022 222 S CA 0.635 58.905 58.200 0.116 0.000 0.958 222 S CB 0.037 63.306 63.200 0.114 0.000 0.797 222 S HN 0.351 nan 8.310 nan 0.000 0.493 223 A N 2.207 125.152 122.820 0.209 0.000 1.898 223 A HA 0.386 4.709 4.320 0.004 0.000 0.216 223 A C 2.539 180.239 177.584 0.193 0.000 1.181 223 A CA 1.519 53.639 52.037 0.137 0.000 0.620 223 A CB -1.480 17.524 19.000 0.008 0.000 0.819 223 A HN 0.814 nan 8.150 nan 0.000 0.442 224 A N -0.444 122.508 122.820 0.220 0.000 1.908 224 A HA -0.064 4.258 4.320 0.004 0.000 0.218 224 A C 2.220 179.971 177.584 0.279 0.000 1.181 224 A CA 1.903 54.100 52.037 0.266 0.000 0.627 224 A CB -1.012 18.239 19.000 0.417 0.000 0.818 224 A HN 0.404 nan 8.150 nan 0.000 0.445 225 V N -0.932 119.145 119.914 0.273 0.000 2.407 225 V HA -0.260 3.863 4.120 0.004 0.000 0.248 225 V C 2.258 178.481 176.094 0.216 0.000 1.055 225 V CA 1.818 64.255 62.300 0.227 0.000 1.049 225 V CB -0.881 31.004 31.823 0.102 0.000 0.662 225 V HN 0.877 nan 8.190 nan 0.000 0.455 226 W N 1.588 122.936 121.300 0.079 0.000 2.355 226 W HA -0.242 4.421 4.660 0.005 0.000 0.309 226 W C 2.725 179.304 176.519 0.099 0.000 1.206 226 W CA 2.440 59.828 57.345 0.071 0.000 1.284 226 W CB -0.596 28.888 29.460 0.040 0.000 1.145 226 W HN 0.502 nan 8.180 nan 0.000 0.502 227 S N 0.648 116.541 115.700 0.322 0.000 2.423 227 S HA -0.206 4.267 4.470 0.004 0.000 0.231 227 S C 1.865 176.587 174.600 0.203 0.000 1.014 227 S CA 1.169 59.550 58.200 0.302 0.000 0.965 227 S CB -0.919 62.483 63.200 0.337 0.000 0.785 227 S HN 0.128 nan 8.310 nan 0.000 0.495 228 L N 2.326 123.654 121.223 0.176 0.000 2.141 228 L HA 0.186 4.528 4.340 0.004 0.000 0.209 228 L C 2.614 179.623 176.870 0.233 0.000 1.094 228 L CA 1.490 56.476 54.840 0.243 0.000 0.763 228 L CB -1.674 40.517 42.059 0.221 0.000 0.908 228 L HN 0.509 nan 8.230 nan 0.000 0.437 229 G N -0.815 107.988 108.800 0.005 0.000 2.403 229 G HA2 -0.159 3.804 3.960 0.004 0.000 0.216 229 G HA3 -0.159 3.804 3.960 0.004 0.000 0.216 229 G C 1.537 176.280 174.900 -0.260 0.000 1.154 229 G CA 0.386 45.381 45.100 -0.175 0.000 0.784 229 G HN 0.256 nan 8.290 nan 0.000 0.538 230 I N 0.591 120.971 120.570 -0.316 0.000 2.252 230 I HA -0.064 4.109 4.170 0.004 0.000 0.245 230 I C 2.628 178.661 176.117 -0.140 0.000 1.102 230 I CA 0.697 61.770 61.300 -0.379 0.000 1.385 230 I CB -1.105 36.572 38.000 -0.539 0.000 1.064 230 I HN 0.161 nan 8.210 nan 0.000 0.414 231 L N 0.905 122.189 121.223 0.103 0.000 1.989 231 L HA -0.198 4.145 4.340 0.004 0.000 0.211 231 L C 2.427 179.360 176.870 0.105 0.000 1.071 231 L CA 1.748 56.728 54.840 0.233 0.000 0.749 231 L CB -0.819 41.429 42.059 0.315 0.000 0.890 231 L HN 0.121 nan 8.230 nan 0.000 0.431 232 L N -1.617 119.595 121.223 -0.019 0.000 2.012 232 L HA -0.296 4.046 4.340 0.004 0.000 0.210 232 L C 2.592 179.342 176.870 -0.200 0.000 1.073 232 L CA 2.080 56.740 54.840 -0.300 0.000 0.748 232 L CB -0.528 41.077 42.059 -0.757 0.000 0.891 232 L HN 0.476 nan 8.230 nan 0.000 0.431 233 Y N 0.888 121.022 120.300 -0.278 0.000 2.181 233 Y HA -0.341 4.212 4.550 0.005 0.000 0.288 233 Y C 2.316 178.102 175.900 -0.191 0.000 1.146 233 Y CA 2.129 60.070 58.100 -0.265 0.000 1.164 233 Y CB -0.343 37.876 38.460 -0.402 0.000 0.982 233 Y HN 0.349 nan 8.280 nan 0.000 0.515 234 D N -0.215 120.224 120.400 0.065 0.000 2.133 234 D HA -0.248 4.394 4.640 0.004 0.000 0.195 234 D C 2.101 178.404 176.300 0.005 0.000 0.997 234 D CA 2.024 56.060 54.000 0.060 0.000 0.840 234 D CB -0.243 40.628 40.800 0.118 0.000 0.947 234 D HN 0.455 nan 8.370 nan 0.000 0.452 235 M N -0.441 119.165 119.600 0.010 0.000 2.099 235 M HA -0.106 4.376 4.480 0.004 0.000 0.262 235 M C 2.180 178.455 176.300 -0.042 0.000 1.067 235 M CA 1.264 56.585 55.300 0.034 0.000 1.124 235 M CB -0.041 32.614 32.600 0.091 0.000 1.353 235 M HN 0.108 nan 8.290 nan 0.000 0.410 236 V N -4.536 115.293 119.914 -0.142 0.000 3.608 236 V HA 0.004 4.126 4.120 0.004 0.000 0.269 236 V C 1.342 177.299 176.094 -0.230 0.000 1.245 236 V CA 0.495 62.695 62.300 -0.166 0.000 1.138 236 V CB -0.600 31.105 31.823 -0.196 0.000 0.841 236 V HN 0.513 nan 8.190 nan 0.000 0.451 237 C N 0.594 119.694 119.300 -0.333 0.000 3.364 237 C HA 0.685 5.148 4.460 0.004 0.000 0.340 237 C C 1.951 176.838 174.990 -0.172 0.000 1.336 237 C CA 0.288 59.094 59.018 -0.353 0.000 1.778 237 C CB -0.178 27.082 27.740 -0.800 0.000 2.398 237 C HN 0.932 nan 8.230 nan 0.000 0.667 238 G N 1.610 110.340 108.800 -0.116 0.000 2.147 238 G HA2 -0.126 3.837 3.960 0.004 0.000 0.244 238 G HA3 -0.126 3.837 3.960 0.004 0.000 0.244 238 G C -0.548 174.342 174.900 -0.017 0.000 1.005 238 G CA 0.734 45.804 45.100 -0.049 0.000 0.713 238 G HN 0.508 nan 8.290 nan 0.000 0.515 239 D N -0.912 119.496 120.400 0.014 0.000 2.884 239 D HA 0.258 4.900 4.640 0.004 0.000 0.255 239 D C 0.444 176.814 176.300 0.118 0.000 1.142 239 D CA -0.297 53.741 54.000 0.063 0.000 0.726 239 D CB 0.592 41.425 40.800 0.055 0.000 1.436 239 D HN 0.606 nan 8.370 nan 0.000 0.441 240 I N 0.435 121.019 120.570 0.024 0.000 2.836 240 I HA 0.323 4.496 4.170 0.004 0.000 0.285 240 I C -1.513 174.414 176.117 -0.315 0.000 1.174 240 I CA -1.229 59.980 61.300 -0.152 0.000 1.405 240 I CB -0.071 37.774 38.000 -0.258 0.000 1.385 240 I HN 0.253 nan 8.210 nan 0.000 0.594 241 P HA 0.040 nan 4.420 nan 0.000 0.221 241 P C -0.098 176.663 177.300 -0.899 0.000 1.155 241 P CA 1.088 63.366 63.100 -1.371 0.000 0.812 241 P CB 0.219 30.486 31.700 -2.387 0.000 0.801 242 F N -0.449 119.321 119.950 -0.300 0.000 2.508 242 F HA 0.444 4.973 4.527 0.004 0.000 0.325 242 F C 1.472 177.181 175.800 -0.151 0.000 1.090 242 F CA -0.989 56.909 58.000 -0.169 0.000 0.945 242 F CB 1.501 40.445 39.000 -0.094 0.000 1.156 242 F HN -0.261 nan 8.300 nan 0.000 0.463 243 E N 0.360 120.577 120.200 0.028 0.000 2.354 243 E HA 0.128 4.481 4.350 0.004 0.000 0.203 243 E C -0.575 175.822 176.600 -0.339 0.000 0.841 243 E CA 0.670 56.944 56.400 -0.211 0.000 1.046 243 E CB 0.213 29.686 29.700 -0.377 0.000 1.040 243 E HN 0.685 nan 8.360 nan 0.000 0.504 244 H N 0.162 119.268 119.070 0.061 0.000 2.499 244 H HA 0.265 4.823 4.556 0.004 0.000 0.340 244 H C 0.086 175.404 175.328 -0.016 0.000 1.148 244 H CA -0.408 55.652 56.048 0.021 0.000 1.215 244 H CB 1.570 31.334 29.762 0.004 0.000 1.529 244 H HN -0.090 nan 8.280 nan 0.000 0.510 245 D N 1.668 122.118 120.400 0.083 0.000 2.149 245 D HA -0.183 4.460 4.640 0.004 0.000 0.194 245 D C 1.394 177.650 176.300 -0.074 0.000 1.001 245 D CA 1.475 55.460 54.000 -0.025 0.000 0.849 245 D CB 0.026 40.799 40.800 -0.046 0.000 0.939 245 D HN 0.626 nan 8.370 nan 0.000 0.449 246 E N 0.732 120.912 120.200 -0.032 0.000 2.085 246 E HA -0.159 4.193 4.350 0.004 0.000 0.194 246 E C 2.001 178.537 176.600 -0.106 0.000 0.994 246 E CA 0.971 57.330 56.400 -0.069 0.000 0.801 246 E CB -0.244 29.429 29.700 -0.046 0.000 0.743 246 E HN 0.473 nan 8.360 nan 0.000 0.453 247 E N 0.108 120.262 120.200 -0.076 0.000 2.106 247 E HA -0.104 4.249 4.350 0.004 0.000 0.192 247 E C 2.088 178.335 176.600 -0.587 0.000 0.984 247 E CA 0.762 57.063 56.400 -0.165 0.000 0.806 247 E CB -0.125 29.611 29.700 0.060 0.000 0.750 247 E HN 0.278 nan 8.360 nan 0.000 0.458 248 I N 1.565 121.841 120.570 -0.490 0.000 2.226 248 I HA -0.236 3.937 4.170 0.004 0.000 0.245 248 I C 2.634 178.487 176.117 -0.440 0.000 1.100 248 I CA 1.057 62.006 61.300 -0.584 0.000 1.374 248 I CB -0.430 37.437 38.000 -0.222 0.000 1.057 248 I HN 0.203 nan 8.210 nan 0.000 0.413 249 I N -1.822 118.560 120.570 -0.313 0.000 2.761 249 I HA -0.105 4.068 4.170 0.004 0.000 0.261 249 I C 2.643 178.648 176.117 -0.187 0.000 1.198 249 I CA 0.937 62.088 61.300 -0.249 0.000 1.482 249 I CB -0.444 37.425 38.000 -0.217 0.000 1.100 249 I HN 0.098 nan 8.210 nan 0.000 0.445 250 R N 1.591 121.973 120.500 -0.196 0.000 2.092 250 R HA -0.042 4.300 4.340 0.004 0.000 0.231 250 R C 1.944 178.191 176.300 -0.088 0.000 1.119 250 R CA 1.513 57.542 56.100 -0.119 0.000 0.970 250 R CB -0.557 29.686 30.300 -0.095 0.000 0.864 250 R HN 0.673 nan 8.270 nan 0.000 0.440 251 G N 0.101 108.796 108.800 -0.176 0.000 2.284 251 G HA2 -0.266 3.696 3.960 0.004 0.000 0.261 251 G HA3 -0.266 3.696 3.960 0.004 0.000 0.261 251 G C 0.129 175.104 174.900 0.126 0.000 0.997 251 G CA 0.241 45.334 45.100 -0.012 0.000 0.621 251 G HN 0.314 nan 8.290 nan 0.000 0.534 252 Q N 0.366 120.227 119.800 0.102 0.000 2.274 252 Q HA 0.414 4.756 4.340 0.004 0.000 0.280 252 Q C 0.222 176.378 176.000 0.260 0.000 1.047 252 Q CA 0.358 56.256 55.803 0.159 0.000 0.907 252 Q CB 1.612 30.423 28.738 0.122 0.000 1.171 252 Q HN 0.876 nan 8.270 nan 0.000 0.381 253 V N 5.443 125.464 119.914 0.180 0.000 2.409 253 V HA 0.537 4.660 4.120 0.004 0.000 0.291 253 V C -1.281 174.809 176.094 -0.005 0.000 1.020 253 V CA -0.821 61.479 62.300 -0.000 0.000 0.848 253 V CB 1.005 32.712 31.823 -0.194 0.000 0.990 253 V HN 0.621 nan 8.190 nan 0.000 0.430 254 F N 7.382 127.220 119.950 -0.186 0.000 2.421 254 F HA 0.743 5.273 4.527 0.004 0.000 0.337 254 F C -1.047 174.654 175.800 -0.166 0.000 1.105 254 F CA -1.037 56.925 58.000 -0.064 0.000 1.049 254 F CB 1.418 40.415 39.000 -0.005 0.000 1.139 254 F HN 0.500 nan 8.300 nan 0.000 0.479 255 F N 5.898 125.363 119.950 -0.808 0.000 2.405 255 F HA 0.373 4.903 4.527 0.005 0.000 0.355 255 F C 1.215 176.517 175.800 -0.830 0.000 1.121 255 F CA -0.518 57.144 58.000 -0.564 0.000 1.112 255 F CB 1.365 40.130 39.000 -0.393 0.000 1.126 255 F HN 0.553 nan 8.300 nan 0.000 0.481 256 R N 0.878 121.264 120.500 -0.190 0.000 2.317 256 R HA 0.176 4.518 4.340 0.004 0.000 0.208 256 R C 0.059 176.355 176.300 -0.007 0.000 0.914 256 R CA 0.118 56.248 56.100 0.050 0.000 1.060 256 R CB 0.267 30.697 30.300 0.216 0.000 1.015 256 R HN 0.585 nan 8.270 nan 0.000 0.498 257 Q N 0.660 120.423 119.800 -0.061 0.000 2.484 257 Q HA 0.292 4.635 4.340 0.004 0.000 0.285 257 Q C -1.340 174.615 176.000 -0.075 0.000 1.097 257 Q CA -1.055 54.710 55.803 -0.064 0.000 0.802 257 Q CB 1.686 30.366 28.738 -0.098 0.000 1.444 257 Q HN -0.053 nan 8.270 nan 0.000 0.429 258 R N 1.748 122.201 120.500 -0.079 0.000 2.288 258 R HA 0.372 4.714 4.340 0.004 0.000 0.330 258 R C -1.367 174.853 176.300 -0.133 0.000 1.069 258 R CA 0.114 56.154 56.100 -0.100 0.000 0.941 258 R CB -0.500 29.758 30.300 -0.069 0.000 0.998 258 R HN 0.497 nan 8.270 nan 0.000 0.452 259 V N 2.789 122.572 119.914 -0.218 0.000 2.841 259 V HA 0.508 4.630 4.120 0.004 0.000 0.310 259 V C 0.163 176.090 176.094 -0.278 0.000 1.090 259 V CA -0.540 61.605 62.300 -0.258 0.000 0.930 259 V CB 2.118 33.725 31.823 -0.360 0.000 1.014 259 V HN 0.922 nan 8.190 nan 0.000 0.425 263 C N 2.015 121.116 119.300 -0.332 0.000 2.453 263 C HA -0.047 4.416 4.460 0.004 0.000 0.277 263 C C 2.600 177.264 174.990 -0.543 0.000 1.262 263 C CA 1.495 59.962 59.018 -0.917 0.000 1.718 263 C CB -0.558 26.506 27.740 -1.126 0.000 2.031 263 C HN 0.385 nan 8.230 nan 0.000 0.480 264 Q N -0.813 118.711 119.800 -0.459 0.000 2.135 264 Q HA -0.248 4.094 4.340 0.004 0.000 0.204 264 Q C 2.216 178.147 176.000 -0.115 0.000 0.981 264 Q CA 1.969 57.505 55.803 -0.445 0.000 0.856 264 Q CB -0.525 27.811 28.738 -0.670 0.000 0.902 264 Q HN 0.811 nan 8.270 nan 0.000 0.425 265 H N 0.588 119.585 119.070 -0.123 0.000 2.326 265 H HA -0.134 4.424 4.556 0.004 0.000 0.301 265 H C 2.124 177.488 175.328 0.061 0.000 1.081 265 H CA 1.373 57.433 56.048 0.019 0.000 1.334 265 H CB 0.018 29.843 29.762 0.105 0.000 1.385 265 H HN 0.214 nan 8.280 nan 0.000 0.504 266 L N 1.258 122.449 121.223 -0.053 0.000 2.017 266 L HA -0.132 4.210 4.340 0.004 0.000 0.208 266 L C 2.595 179.394 176.870 -0.118 0.000 1.073 266 L CA 1.379 56.097 54.840 -0.203 0.000 0.745 266 L CB -0.977 40.739 42.059 -0.570 0.000 0.894 266 L HN 0.294 nan 8.230 nan 0.000 0.432 267 I N -0.627 119.832 120.570 -0.185 0.000 2.118 267 I HA -0.373 3.799 4.170 0.004 0.000 0.241 267 I C 2.692 178.783 176.117 -0.043 0.000 1.070 267 I CA 1.628 62.855 61.300 -0.121 0.000 1.327 267 I CB -0.376 37.622 38.000 -0.004 0.000 1.034 267 I HN 0.272 nan 8.210 nan 0.000 0.405 268 R N -0.488 120.023 120.500 0.019 0.000 2.105 268 R HA -0.245 4.098 4.340 0.004 0.000 0.239 268 R C 2.149 178.504 176.300 0.092 0.000 1.135 268 R CA 1.818 57.945 56.100 0.044 0.000 0.967 268 R CB -0.458 29.872 30.300 0.050 0.000 0.861 268 R HN 0.461 nan 8.270 nan 0.000 0.442 269 W N 0.958 122.146 121.300 -0.186 0.000 2.354 269 W HA -0.197 4.465 4.660 0.004 0.000 0.315 269 W C 1.993 178.497 176.519 -0.026 0.000 1.206 269 W CA 0.355 57.623 57.345 -0.129 0.000 1.290 269 W CB -0.957 28.396 29.460 -0.179 0.000 1.152 269 W HN 0.037 nan 8.180 nan 0.000 0.489 270 C N 0.188 119.516 119.300 0.047 0.000 2.411 270 C HA -0.132 4.331 4.460 0.004 0.000 0.279 270 C C 2.435 177.417 174.990 -0.014 0.000 1.288 270 C CA 0.726 59.716 59.018 -0.047 0.000 1.764 270 C CB -1.519 26.188 27.740 -0.056 0.000 1.974 270 C HN 0.141 nan 8.230 nan 0.000 0.498 271 L N 0.917 122.098 121.223 -0.070 0.000 2.688 271 L HA 0.237 4.580 4.340 0.004 0.000 0.234 271 L C 1.220 178.249 176.870 0.265 0.000 1.192 271 L CA -0.475 54.258 54.840 -0.178 0.000 0.984 271 L CB -0.743 41.082 42.059 -0.390 0.000 1.232 271 L HN 0.174 nan 8.230 nan 0.000 0.465 272 A N 0.027 123.021 122.820 0.290 0.000 2.540 272 A HA 0.024 4.346 4.320 0.004 0.000 0.239 272 A C 1.141 178.937 177.584 0.353 0.000 1.061 272 A CA -0.218 51.997 52.037 0.297 0.000 0.758 272 A CB 0.421 19.593 19.000 0.287 0.000 0.991 272 A HN 0.216 nan 8.150 nan 0.000 0.502 273 L N 1.666 123.044 121.223 0.257 0.000 2.046 273 L HA -0.041 4.301 4.340 0.004 0.000 0.208 273 L C 1.807 178.741 176.870 0.107 0.000 1.077 273 L CA 1.742 56.682 54.840 0.167 0.000 0.747 273 L CB -0.601 41.518 42.059 0.099 0.000 0.896 273 L HN 0.776 nan 8.230 nan 0.000 0.432 274 R N -0.382 120.192 120.500 0.123 0.000 2.234 274 R HA 0.119 4.462 4.340 0.004 0.000 0.324 274 R C -1.562 174.809 176.300 0.117 0.000 1.054 274 R CA -1.497 54.665 56.100 0.102 0.000 0.912 274 R CB 1.037 31.392 30.300 0.092 0.000 1.030 274 R HN -0.017 nan 8.270 nan 0.000 0.455 275 P HA -0.261 nan 4.420 nan 0.000 0.217 275 P C 1.028 178.378 177.300 0.083 0.000 1.158 275 P CA 1.912 65.073 63.100 0.102 0.000 0.887 275 P CB 0.196 31.953 31.700 0.095 0.000 0.792 276 S N -2.042 113.696 115.700 0.063 0.000 2.474 276 S HA -0.113 4.360 4.470 0.004 0.000 0.235 276 S C 1.445 176.105 174.600 0.099 0.000 0.997 276 S CA 1.118 59.350 58.200 0.053 0.000 0.949 276 S CB -0.944 62.275 63.200 0.031 0.000 0.766 276 S HN 0.074 nan 8.310 nan 0.000 0.517 277 D N 1.427 121.909 120.400 0.137 0.000 2.349 277 D HA 0.164 4.807 4.640 0.004 0.000 0.224 277 D C 0.607 177.079 176.300 0.286 0.000 1.029 277 D CA 0.199 54.328 54.000 0.215 0.000 0.879 277 D CB 0.066 40.988 40.800 0.202 0.000 0.906 277 D HN 0.507 nan 8.370 nan 0.000 0.528 278 R N 1.309 121.895 120.500 0.145 0.000 2.531 278 R HA 0.292 4.635 4.340 0.004 0.000 0.273 278 R C -2.123 174.034 176.300 -0.238 0.000 1.070 278 R CA -1.313 54.779 56.100 -0.014 0.000 1.112 278 R CB 0.451 30.768 30.300 0.027 0.000 1.049 278 R HN 0.012 nan 8.270 nan 0.000 0.508 279 P HA 0.020 nan 4.420 nan 0.000 0.274 279 P C -0.507 176.545 177.300 -0.413 0.000 1.237 279 P CA -0.311 62.274 63.100 -0.859 0.000 0.793 279 P CB 0.861 31.568 31.700 -1.654 0.000 0.977 280 T N -2.153 112.225 114.554 -0.294 0.000 2.847 280 T HA 0.304 4.656 4.350 0.004 0.000 0.279 280 T C 1.298 175.895 174.700 -0.172 0.000 0.984 280 T CA -0.453 61.483 62.100 -0.273 0.000 0.988 280 T CB 0.042 68.815 68.868 -0.157 0.000 1.040 280 T HN 0.250 nan 8.240 nan 0.000 0.528 281 F N -0.069 119.822 119.950 -0.100 0.000 2.120 281 F HA -0.098 4.432 4.527 0.004 0.000 0.300 281 F C 2.846 178.582 175.800 -0.107 0.000 1.095 281 F CA 1.424 59.343 58.000 -0.136 0.000 1.249 281 F CB -0.188 38.712 39.000 -0.166 0.000 0.995 281 F HN 0.768 nan 8.300 nan 0.000 0.480 282 E N 0.882 121.151 120.200 0.114 0.000 2.077 282 E HA -0.238 4.115 4.350 0.004 0.000 0.193 282 E C 1.882 178.546 176.600 0.108 0.000 0.989 282 E CA 1.504 57.956 56.400 0.087 0.000 0.800 282 E CB -0.098 29.645 29.700 0.072 0.000 0.746 282 E HN 0.506 nan 8.360 nan 0.000 0.452 283 E N 0.178 120.423 120.200 0.074 0.000 2.150 283 E HA -0.154 4.198 4.350 0.004 0.000 0.193 283 E C 2.183 178.885 176.600 0.170 0.000 0.985 283 E CA 0.889 57.363 56.400 0.124 0.000 0.814 283 E CB -0.005 29.704 29.700 0.015 0.000 0.752 283 E HN 0.403 nan 8.360 nan 0.000 0.466 284 I N 1.098 121.719 120.570 0.085 0.000 2.202 284 I HA -0.271 3.902 4.170 0.004 0.000 0.242 284 I C 2.335 178.646 176.117 0.323 0.000 1.091 284 I CA 1.162 62.580 61.300 0.197 0.000 1.368 284 I CB -0.190 37.900 38.000 0.150 0.000 1.058 284 I HN 0.080 nan 8.210 nan 0.000 0.410 285 Q N 0.295 120.217 119.800 0.203 0.000 2.364 285 Q HA -0.143 4.200 4.340 0.004 0.000 0.207 285 Q C 1.164 177.411 176.000 0.412 0.000 0.970 285 Q CA 1.050 57.011 55.803 0.262 0.000 0.888 285 Q CB -0.245 28.443 28.738 -0.084 0.000 0.951 285 Q HN 0.598 nan 8.270 nan 0.000 0.469 286 N N -0.426 118.470 118.700 0.328 0.000 2.280 286 N HA -0.034 4.709 4.740 0.004 0.000 0.192 286 N C 0.002 175.704 175.510 0.319 0.000 1.109 286 N CA -0.215 53.009 53.050 0.290 0.000 0.855 286 N CB 0.379 38.998 38.487 0.221 0.000 0.974 286 N HN 0.166 nan 8.380 nan 0.000 0.482 287 H N 1.501 120.775 119.070 0.339 0.000 2.897 287 H HA 0.025 4.584 4.556 0.004 0.000 0.347 287 H C -1.657 173.853 175.328 0.302 0.000 1.068 287 H CA -0.946 55.329 56.048 0.378 0.000 1.426 287 H CB 1.367 31.420 29.762 0.485 0.000 1.410 287 H HN -0.002 nan 8.280 nan 0.000 0.597 288 P HA -0.180 nan 4.420 nan 0.000 0.216 288 P C 1.306 178.788 177.300 0.303 0.000 1.153 288 P CA 1.485 64.639 63.100 0.090 0.000 0.858 288 P CB -0.198 31.460 31.700 -0.070 0.000 0.789 289 W N -0.876 120.693 121.300 0.449 0.000 2.465 289 W HA -0.058 4.605 4.660 0.004 0.000 0.268 289 W C 1.566 178.220 176.519 0.224 0.000 1.242 289 W CA 1.215 58.732 57.345 0.288 0.000 1.248 289 W CB -0.439 29.169 29.460 0.246 0.000 1.118 289 W HN -0.168 nan 8.180 nan 0.000 0.587 290 M N 0.838 120.659 119.600 0.368 0.000 2.561 290 M HA 0.047 4.529 4.480 0.004 0.000 0.238 290 M C 0.269 176.571 176.300 0.003 0.000 1.131 290 M CA 0.742 56.181 55.300 0.233 0.000 1.046 290 M CB -0.969 31.974 32.600 0.573 0.000 1.532 290 M HN -0.152 nan 8.290 nan 0.000 0.497 291 Q N 0.867 120.639 119.800 -0.046 0.000 2.306 291 Q HA 0.128 4.471 4.340 0.004 0.000 0.241 291 Q C 0.173 176.038 176.000 -0.225 0.000 0.948 291 Q CA 0.190 55.917 55.803 -0.126 0.000 0.886 291 Q CB 0.533 29.241 28.738 -0.051 0.000 1.227 291 Q HN 0.271 nan 8.270 nan 0.000 0.457 292 D N -0.771 119.484 120.400 -0.241 0.000 2.800 292 D HA -0.157 4.485 4.640 0.004 0.000 0.232 292 D C -0.177 175.947 176.300 -0.293 0.000 1.137 292 D CA 0.428 54.288 54.000 -0.234 0.000 0.718 292 D CB -1.495 39.201 40.800 -0.172 0.000 1.084 292 D HN 0.334 nan 8.370 nan 0.000 0.432 293 V N 0.434 120.092 119.914 -0.426 0.000 2.740 293 V HA 0.097 4.220 4.120 0.004 0.000 0.303 293 V C 0.954 176.862 176.094 -0.311 0.000 1.054 293 V CA -0.199 61.840 62.300 -0.435 0.000 1.106 293 V CB 0.762 32.140 31.823 -0.742 0.000 0.957 293 V HN 0.172 nan 8.190 nan 0.000 0.486 294 L N 5.507 126.606 121.223 -0.206 0.000 2.472 294 L HA 0.259 4.601 4.340 0.004 0.000 0.260 294 L C -0.062 176.746 176.870 -0.102 0.000 1.209 294 L CA -0.548 54.215 54.840 -0.127 0.000 0.817 294 L CB 0.620 42.636 42.059 -0.071 0.000 1.106 294 L HN 0.487 nan 8.230 nan 0.000 0.479 295 L N 2.315 123.500 121.223 -0.062 0.000 2.439 295 L HA 0.244 4.586 4.340 0.004 0.000 0.261 295 L C -1.451 175.425 176.870 0.009 0.000 1.153 295 L CA -1.087 53.738 54.840 -0.025 0.000 0.808 295 L CB 0.069 42.116 42.059 -0.019 0.000 1.126 295 L HN 0.300 nan 8.230 nan 0.000 0.460 296 P HA -0.234 nan 4.420 nan 0.000 0.215 296 P C 1.339 178.655 177.300 0.027 0.000 1.163 296 P CA 1.047 64.176 63.100 0.048 0.000 0.894 296 P CB 0.270 31.997 31.700 0.044 0.000 0.791 297 Q N 0.057 119.868 119.800 0.018 0.000 2.084 297 Q HA -0.202 4.140 4.340 0.004 0.000 0.202 297 Q C 2.057 178.048 176.000 -0.015 0.000 0.978 297 Q CA 1.799 57.610 55.803 0.013 0.000 0.844 297 Q CB -0.830 27.927 28.738 0.031 0.000 0.898 297 Q HN 0.300 nan 8.270 nan 0.000 0.426 298 E N -1.170 119.023 120.200 -0.013 0.000 2.085 298 E HA -0.184 4.169 4.350 0.004 0.000 0.194 298 E C 1.882 178.461 176.600 -0.036 0.000 0.994 298 E CA 1.609 57.992 56.400 -0.028 0.000 0.801 298 E CB -0.075 29.607 29.700 -0.030 0.000 0.743 298 E HN 0.402 nan 8.360 nan 0.000 0.453 299 T N 0.795 115.346 114.554 -0.005 0.000 2.746 299 T HA -0.166 4.186 4.350 0.004 0.000 0.267 299 T C 1.981 176.678 174.700 -0.004 0.000 1.039 299 T CA 1.231 63.358 62.100 0.044 0.000 1.142 299 T CB -0.214 68.696 68.868 0.070 0.000 0.866 299 T HN 0.261 nan 8.240 nan 0.000 0.444 300 A N 2.101 124.859 122.820 -0.104 0.000 1.902 300 A HA -0.147 4.176 4.320 0.004 0.000 0.217 300 A C 2.249 179.441 177.584 -0.654 0.000 1.181 300 A CA 1.557 53.388 52.037 -0.345 0.000 0.623 300 A CB -0.440 18.328 19.000 -0.386 0.000 0.818 300 A HN 0.667 nan 8.150 nan 0.000 0.443 301 E N -0.035 119.915 120.200 -0.416 0.000 2.072 301 E HA -0.121 4.231 4.350 0.004 0.000 0.191 301 E C 1.934 178.459 176.600 -0.125 0.000 0.985 301 E CA 1.262 57.556 56.400 -0.176 0.000 0.801 301 E CB -0.403 29.312 29.700 0.025 0.000 0.750 301 E HN 0.706 nan 8.360 nan 0.000 0.452 302 I N 0.828 121.292 120.570 -0.177 0.000 2.286 302 I HA -0.179 3.994 4.170 0.004 0.000 0.245 302 I C 2.188 178.042 176.117 -0.438 0.000 1.104 302 I CA 1.075 62.186 61.300 -0.315 0.000 1.397 302 I CB -0.255 37.484 38.000 -0.435 0.000 1.072 302 I HN 0.150 nan 8.210 nan 0.000 0.417 303 H N -0.626 118.411 119.070 -0.055 0.000 2.855 303 H HA 0.302 4.861 4.556 0.004 0.000 0.259 303 H C 2.021 177.386 175.328 0.061 0.000 0.972 303 H CA 0.444 56.489 56.048 -0.006 0.000 1.213 303 H CB 1.008 30.750 29.762 -0.034 0.000 1.451 303 H HN 0.262 nan 8.280 nan 0.000 0.484 304 L N 0.015 121.300 121.223 0.102 0.000 2.388 304 L HA 0.111 4.454 4.340 0.004 0.000 0.209 304 L C 0.894 177.862 176.870 0.163 0.000 1.061 304 L CA 0.092 55.021 54.840 0.147 0.000 0.834 304 L CB -0.077 42.043 42.059 0.101 0.000 1.029 304 L HN 0.121 nan 8.230 nan 0.000 0.473 305 H N 0.000 119.123 119.070 0.088 0.000 2.539 305 H HA 0.000 4.559 4.556 0.004 0.000 0.296 305 H CA 0.000 56.082 56.048 0.056 0.000 1.023 305 H CB 0.000 29.782 29.762 0.034 0.000 1.292 305 H HN 0.000 nan 8.280 nan 0.000 0.496