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 1m8f_1_A DATA FIRST_RESID 4 DATA SEQUENCE MRGLLVGAMQ PFHRGHLQVI KSILEEVDEL IICIGSAQLS HSIRDPFTAG DATA SEQUENCE ERVMMLTKAL SENGIPASRY YIIPVQDIEC NALWVGHIKM LTPPFDRVYS DATA SEQUENCE GNPLVQRLFS EDGYEVTAPP LFYRDRYSGT EVRRRMLDDG DWRSLLPESV DATA SEQUENCE VEVIDEINGV ERIKHLA 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.377 176.300 0.128 0.000 1.140 4 M CA 0.000 55.360 55.300 0.099 0.000 0.988 4 M CB 0.000 32.656 32.600 0.094 0.000 1.302 5 R N 2.207 122.800 120.500 0.156 0.000 2.494 5 R HA 0.915 5.254 4.340 -0.002 0.000 0.305 5 R C -0.185 176.257 176.300 0.236 0.000 0.959 5 R CA -0.347 55.865 56.100 0.188 0.000 0.864 5 R CB 1.836 32.245 30.300 0.181 0.000 1.159 5 R HN 0.903 nan 8.270 nan 0.000 0.446 6 G N 2.702 111.639 108.800 0.229 0.000 2.491 6 G HA2 0.509 4.468 3.960 -0.002 0.000 0.327 6 G HA3 0.509 4.468 3.960 -0.002 0.000 0.327 6 G C -1.603 173.363 174.900 0.109 0.000 1.189 6 G CA -0.512 44.764 45.100 0.294 0.000 0.956 6 G HN 0.425 nan 8.290 nan 0.000 0.491 7 L N 0.688 121.913 121.223 0.003 0.000 2.438 7 L HA 0.755 5.094 4.340 -0.002 0.000 0.270 7 L C -1.778 174.994 176.870 -0.163 0.000 0.972 7 L CA -0.778 53.875 54.840 -0.311 0.000 0.831 7 L CB 1.597 43.031 42.059 -1.041 0.000 1.273 7 L HN 0.528 nan 8.230 nan 0.000 0.405 8 L N 5.585 126.740 121.223 -0.114 0.000 2.386 8 L HA 0.769 5.108 4.340 -0.002 0.000 0.271 8 L C -1.492 175.357 176.870 -0.035 0.000 0.993 8 L CA -0.306 54.519 54.840 -0.026 0.000 0.819 8 L CB 2.134 44.209 42.059 0.026 0.000 1.294 8 L HN 0.358 nan 8.230 nan 0.000 0.414 9 V N 3.814 123.747 119.914 0.031 0.000 2.588 9 V HA 0.983 5.102 4.120 -0.002 0.000 0.304 9 V C 0.147 176.318 176.094 0.128 0.000 1.042 9 V CA -0.033 62.325 62.300 0.098 0.000 0.877 9 V CB 1.423 33.388 31.823 0.237 0.000 0.996 9 V HN 1.002 nan 8.190 nan 0.000 0.425 10 G N 1.762 110.618 108.800 0.092 0.000 2.720 10 G HA2 0.607 4.566 3.960 -0.002 0.000 0.295 10 G HA3 0.607 4.566 3.960 -0.002 0.000 0.295 10 G C 0.352 175.285 174.900 0.055 0.000 1.437 10 G CA 0.154 45.303 45.100 0.082 0.000 0.886 10 G HN 0.904 nan 8.290 nan 0.000 0.509 11 A N 1.406 124.276 122.820 0.082 0.000 1.969 11 A HA 0.216 4.535 4.320 -0.002 0.000 0.218 11 A C 1.640 179.257 177.584 0.055 0.000 1.169 11 A CA 1.680 53.764 52.037 0.078 0.000 0.635 11 A CB -0.562 18.495 19.000 0.095 0.000 0.810 11 A HN 1.327 nan 8.150 nan 0.000 0.445 12 M N -0.709 118.895 119.600 0.007 0.000 2.253 12 M HA -0.143 4.336 4.480 -0.002 0.000 0.195 12 M C -0.728 175.648 176.300 0.127 0.000 0.512 12 M CA 0.633 55.903 55.300 -0.050 0.000 0.442 12 M CB -2.519 30.024 32.600 -0.096 0.000 1.189 12 M HN 0.510 nan 8.290 nan 0.000 0.923 13 Q N 0.490 120.417 119.800 0.212 0.000 2.788 13 Q HA 0.457 4.796 4.340 -0.002 0.000 0.278 13 Q C -2.003 174.205 176.000 0.347 0.000 1.126 13 Q CA -0.941 55.039 55.803 0.294 0.000 1.017 13 Q CB 1.699 30.550 28.738 0.190 0.000 1.219 13 Q HN 0.369 nan 8.270 nan 0.000 0.503 14 P HA 0.284 nan 4.420 nan 0.000 0.304 14 P C -0.575 176.866 177.300 0.235 0.000 1.310 14 P CA -0.843 62.400 63.100 0.238 0.000 0.796 14 P CB 1.021 32.755 31.700 0.056 0.000 1.297 15 F N 1.890 121.825 119.950 -0.024 0.000 2.494 15 F HA 0.169 4.696 4.527 -0.001 0.000 0.369 15 F C 0.698 176.544 175.800 0.077 0.000 1.098 15 F CA 0.469 58.439 58.000 -0.051 0.000 1.154 15 F CB -0.499 38.411 39.000 -0.150 0.000 1.103 15 F HN 0.306 nan 8.300 nan 0.000 0.549 16 H N 3.379 122.381 119.070 -0.113 0.000 2.713 16 H HA 0.565 5.120 4.556 -0.002 0.000 0.340 16 H C 0.985 175.945 175.328 -0.614 0.000 1.271 16 H CA -1.122 54.736 56.048 -0.317 0.000 1.306 16 H CB 0.454 30.090 29.762 -0.210 0.000 1.839 16 H HN 0.493 nan 8.280 nan 0.000 0.627 17 R N -0.254 119.983 120.500 -0.439 0.000 2.159 17 R HA -0.089 4.250 4.340 -0.002 0.000 0.237 17 R C 2.159 178.137 176.300 -0.537 0.000 1.131 17 R CA 1.362 57.072 56.100 -0.650 0.000 0.982 17 R CB -0.617 29.066 30.300 -1.029 0.000 0.868 17 R HN 0.885 nan 8.270 nan 0.000 0.453 18 G N 0.168 108.817 108.800 -0.252 0.000 2.418 18 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.217 18 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.217 18 G C 0.876 175.695 174.900 -0.135 0.000 1.158 18 G CA 1.002 46.156 45.100 0.090 0.000 0.771 18 G HN 0.417 nan 8.290 nan 0.000 0.545 19 H N -0.670 118.195 119.070 -0.342 0.000 2.321 19 H HA 0.000 4.555 4.556 -0.002 0.000 0.300 19 H C 2.406 177.502 175.328 -0.386 0.000 1.087 19 H CA 1.037 56.803 56.048 -0.469 0.000 1.319 19 H CB -0.121 29.068 29.762 -0.955 0.000 1.379 19 H HN 0.263 nan 8.280 nan 0.000 0.501 20 L N 0.992 121.947 121.223 -0.446 0.000 1.989 20 L HA -0.248 4.091 4.340 -0.002 0.000 0.211 20 L C 2.327 179.077 176.870 -0.200 0.000 1.071 20 L CA 1.729 56.450 54.840 -0.200 0.000 0.749 20 L CB -0.604 41.329 42.059 -0.210 0.000 0.890 20 L HN 0.234 nan 8.230 nan 0.000 0.431 21 Q N -1.510 118.078 119.800 -0.353 0.000 2.030 21 Q HA -0.237 4.102 4.340 -0.002 0.000 0.204 21 Q C 2.343 178.062 176.000 -0.470 0.000 0.986 21 Q CA 2.534 57.972 55.803 -0.608 0.000 0.843 21 Q CB -0.435 27.577 28.738 -1.210 0.000 0.904 21 Q HN 0.470 nan 8.270 nan 0.000 0.420 22 V N 0.176 119.962 119.914 -0.214 0.000 2.515 22 V HA -0.212 3.907 4.120 -0.002 0.000 0.250 22 V C 1.849 177.951 176.094 0.014 0.000 1.058 22 V CA 1.413 63.772 62.300 0.099 0.000 1.064 22 V CB -0.231 31.719 31.823 0.213 0.000 0.675 22 V HN 0.401 nan 8.190 nan 0.000 0.461 23 I N -0.458 120.102 120.570 -0.018 0.000 2.252 23 I HA -0.227 3.942 4.170 -0.002 0.000 0.245 23 I C 2.536 178.628 176.117 -0.041 0.000 1.102 23 I CA 1.653 62.940 61.300 -0.022 0.000 1.385 23 I CB -0.372 37.643 38.000 0.026 0.000 1.064 23 I HN 0.265 nan 8.210 nan 0.000 0.414 24 K N 0.067 120.439 120.400 -0.047 0.000 2.097 24 K HA -0.162 4.157 4.320 -0.002 0.000 0.206 24 K C 2.337 178.923 176.600 -0.023 0.000 1.049 24 K CA 1.534 57.800 56.287 -0.035 0.000 0.933 24 K CB -0.224 32.244 32.500 -0.052 0.000 0.717 24 K HN 0.159 nan 8.250 nan 0.000 0.442 25 S N 1.194 116.887 115.700 -0.012 0.000 2.356 25 S HA -0.098 4.371 4.470 -0.002 0.000 0.223 25 S C 1.940 176.524 174.600 -0.027 0.000 1.032 25 S CA 0.955 59.176 58.200 0.034 0.000 1.005 25 S CB -0.169 63.120 63.200 0.149 0.000 0.867 25 S HN 0.190 nan 8.310 nan 0.000 0.449 26 I N 1.353 121.852 120.570 -0.118 0.000 2.315 26 I HA -0.109 4.060 4.170 -0.002 0.000 0.248 26 I C 1.879 177.888 176.117 -0.180 0.000 1.117 26 I CA 0.885 62.001 61.300 -0.307 0.000 1.404 26 I CB -0.295 37.358 38.000 -0.577 0.000 1.071 26 I HN 0.278 nan 8.210 nan 0.000 0.419 27 L N 0.568 121.736 121.223 -0.092 0.000 2.642 27 L HA -0.143 4.196 4.340 -0.002 0.000 0.236 27 L C 1.865 178.731 176.870 -0.007 0.000 1.169 27 L CA 0.929 55.751 54.840 -0.031 0.000 0.851 27 L CB -0.451 41.608 42.059 -0.001 0.000 0.968 27 L HN 0.353 nan 8.230 nan 0.000 0.453 28 E N -0.068 120.127 120.200 -0.008 0.000 2.400 28 E HA -0.106 4.243 4.350 -0.002 0.000 0.195 28 E C 1.139 177.756 176.600 0.028 0.000 1.012 28 E CA 0.510 56.920 56.400 0.015 0.000 0.875 28 E CB 0.348 30.061 29.700 0.023 0.000 0.859 28 E HN 0.641 nan 8.360 nan 0.000 0.498 29 E N 0.320 120.537 120.200 0.029 0.000 2.601 29 E HA 0.094 4.443 4.350 -0.002 0.000 0.219 29 E C 0.373 177.026 176.600 0.088 0.000 0.964 29 E CA -0.114 56.327 56.400 0.067 0.000 1.050 29 E CB 0.949 30.711 29.700 0.104 0.000 1.068 29 E HN 0.020 nan 8.360 nan 0.000 0.496 30 V N -2.056 117.896 119.914 0.062 0.000 2.962 30 V HA 0.356 4.475 4.120 -0.002 0.000 0.313 30 V C 0.007 176.141 176.094 0.067 0.000 1.099 30 V CA -0.851 61.502 62.300 0.089 0.000 0.971 30 V CB 2.257 34.145 31.823 0.109 0.000 1.028 30 V HN -0.155 nan 8.190 nan 0.000 0.430 31 D N 1.214 121.660 120.400 0.078 0.000 2.162 31 D HA 0.090 4.729 4.640 -0.002 0.000 0.203 31 D C 0.413 176.754 176.300 0.069 0.000 0.967 31 D CA 1.435 55.472 54.000 0.063 0.000 0.840 31 D CB 0.571 41.409 40.800 0.063 0.000 0.972 31 D HN 0.847 nan 8.370 nan 0.000 0.482 32 E N -0.189 120.075 120.200 0.106 0.000 2.367 32 E HA 0.476 4.825 4.350 -0.002 0.000 0.273 32 E C -1.304 175.397 176.600 0.168 0.000 0.903 32 E CA -0.845 55.638 56.400 0.138 0.000 0.764 32 E CB 2.808 32.635 29.700 0.211 0.000 1.252 32 E HN -0.153 nan 8.360 nan 0.000 0.446 33 L N 2.478 123.812 121.223 0.186 0.000 2.356 33 L HA 0.489 4.828 4.340 -0.002 0.000 0.277 33 L C -1.419 175.593 176.870 0.238 0.000 0.996 33 L CA -0.396 54.537 54.840 0.155 0.000 0.822 33 L CB 1.306 43.408 42.059 0.070 0.000 1.256 33 L HN 0.548 nan 8.230 nan 0.000 0.413 34 I N 6.461 127.127 120.570 0.159 0.000 2.312 34 I HA 0.293 4.462 4.170 -0.002 0.000 0.291 34 I C -0.328 175.804 176.117 0.025 0.000 1.031 34 I CA -0.009 61.368 61.300 0.129 0.000 1.293 34 I CB 0.702 38.651 38.000 -0.084 0.000 1.403 34 I HN 0.485 nan 8.210 nan 0.000 0.484 35 I N 6.413 127.017 120.570 0.057 0.000 2.307 35 I HA 0.224 4.393 4.170 -0.002 0.000 0.287 35 I C -0.336 175.765 176.117 -0.027 0.000 1.054 35 I CA -0.281 61.008 61.300 -0.018 0.000 1.218 35 I CB 0.817 38.771 38.000 -0.077 0.000 1.398 35 I HN 0.546 nan 8.210 nan 0.000 0.475 36 C N 7.174 126.451 119.300 -0.038 0.000 2.415 36 C HA 0.392 4.851 4.460 -0.002 0.000 0.369 36 C C 0.773 175.773 174.990 0.016 0.000 1.279 36 C CA -0.557 58.453 59.018 -0.014 0.000 1.886 36 C CB -0.320 27.407 27.740 -0.022 0.000 2.468 36 C HN 0.551 nan 8.230 nan 0.000 0.553 37 I N 4.410 124.989 120.570 0.016 0.000 2.281 37 I HA 0.241 4.410 4.170 -0.002 0.000 0.293 37 I C 1.267 177.433 176.117 0.081 0.000 1.085 37 I CA 0.395 61.708 61.300 0.022 0.000 1.257 37 I CB 0.078 38.075 38.000 -0.004 0.000 1.430 37 I HN 0.869 nan 8.210 nan 0.000 0.489 38 G N 3.163 112.033 108.800 0.117 0.000 2.667 38 G HA2 0.178 4.136 3.960 -0.002 0.000 0.250 38 G HA3 0.178 4.136 3.960 -0.002 0.000 0.250 38 G C 0.521 175.495 174.900 0.123 0.000 1.212 38 G CA -0.346 44.856 45.100 0.171 0.000 0.874 38 G HN 0.674 nan 8.290 nan 0.000 0.561 39 S N -1.649 114.127 115.700 0.127 0.000 3.614 39 S HA -0.237 4.232 4.470 -0.002 0.000 0.360 39 S C 1.638 176.288 174.600 0.084 0.000 1.023 39 S CA 0.734 58.985 58.200 0.085 0.000 1.114 39 S CB -1.526 61.708 63.200 0.056 0.000 0.907 39 S HN 1.594 nan 8.310 nan 0.000 0.470 40 A N 0.597 123.478 122.820 0.101 0.000 2.178 40 A HA -0.150 4.169 4.320 -0.002 0.000 0.218 40 A C 2.191 179.820 177.584 0.076 0.000 1.157 40 A CA 1.495 53.583 52.037 0.086 0.000 0.689 40 A CB -0.206 18.848 19.000 0.091 0.000 0.787 40 A HN 0.779 nan 8.150 nan 0.000 0.465 41 Q N -0.223 119.621 119.800 0.073 0.000 2.396 41 Q HA 0.209 4.548 4.340 -0.002 0.000 0.209 41 Q C 0.340 176.374 176.000 0.057 0.000 0.906 41 Q CA 0.248 56.089 55.803 0.062 0.000 0.927 41 Q CB -0.512 28.259 28.738 0.054 0.000 1.069 41 Q HN 0.537 nan 8.270 nan 0.000 0.523 42 L N 2.423 123.679 121.223 0.054 0.000 2.375 42 L HA 0.518 4.857 4.340 -0.002 0.000 0.271 42 L C 0.177 177.081 176.870 0.057 0.000 1.107 42 L CA -0.286 54.583 54.840 0.048 0.000 0.806 42 L CB 1.321 43.398 42.059 0.031 0.000 1.146 42 L HN 0.245 nan 8.230 nan 0.000 0.447 43 S N -0.676 115.068 115.700 0.072 0.000 2.597 43 S HA 0.389 4.858 4.470 -0.002 0.000 0.274 43 S C -0.677 174.008 174.600 0.142 0.000 1.132 43 S CA -0.910 57.329 58.200 0.065 0.000 0.835 43 S CB 0.972 64.267 63.200 0.159 0.000 1.092 43 S HN 0.835 nan 8.310 nan 0.000 0.457 44 H N -0.777 118.239 119.070 -0.089 0.000 2.826 44 H HA -0.062 4.493 4.556 -0.002 0.000 0.306 44 H C 0.142 175.423 175.328 -0.078 0.000 1.235 44 H CA 1.233 57.228 56.048 -0.088 0.000 1.150 44 H CB -2.207 27.526 29.762 -0.048 0.000 1.409 44 H HN 1.212 nan 8.280 nan 0.000 0.420 45 S N -1.637 114.035 115.700 -0.046 0.000 2.667 45 S HA 0.603 5.072 4.470 -0.002 0.000 0.292 45 S C 1.007 175.551 174.600 -0.092 0.000 1.126 45 S CA -0.915 57.261 58.200 -0.040 0.000 0.881 45 S CB 1.755 64.942 63.200 -0.022 0.000 1.132 45 S HN -0.000 nan 8.310 nan 0.000 0.492 46 I N 0.765 121.294 120.570 -0.068 0.000 2.315 46 I HA -0.038 4.131 4.170 -0.002 0.000 0.248 46 I C 2.623 178.693 176.117 -0.078 0.000 1.117 46 I CA 1.410 62.662 61.300 -0.080 0.000 1.404 46 I CB -1.087 36.883 38.000 -0.051 0.000 1.071 46 I HN 0.819 nan 8.210 nan 0.000 0.419 47 R N 0.831 121.300 120.500 -0.053 0.000 2.075 47 R HA -0.093 4.246 4.340 -0.002 0.000 0.226 47 R C -0.235 176.043 176.300 -0.038 0.000 1.114 47 R CA 1.178 57.260 56.100 -0.031 0.000 0.972 47 R CB 0.201 30.492 30.300 -0.015 0.000 0.869 47 R HN 0.255 nan 8.270 nan 0.000 0.437 48 D N 0.604 120.967 120.400 -0.061 0.000 2.456 48 D HA 0.121 4.760 4.640 -0.002 0.000 0.287 48 D C -1.964 174.231 176.300 -0.175 0.000 1.186 48 D CA -1.421 52.539 54.000 -0.067 0.000 0.916 48 D CB 1.877 42.667 40.800 -0.016 0.000 1.029 48 D HN 0.117 nan 8.370 nan 0.000 0.498 49 P HA -0.097 nan 4.420 nan 0.000 0.218 49 P C -0.101 176.728 177.300 -0.785 0.000 1.152 49 P CA 0.539 63.234 63.100 -0.675 0.000 0.826 49 P CB 0.324 31.424 31.700 -1.000 0.000 0.790 50 F N 0.832 120.707 119.950 -0.125 0.000 2.425 50 F HA 0.309 4.835 4.527 -0.002 0.000 0.331 50 F C 1.700 177.455 175.800 -0.076 0.000 1.085 50 F CA -0.900 57.024 58.000 -0.125 0.000 1.028 50 F CB 0.388 39.343 39.000 -0.075 0.000 1.177 50 F HN -0.239 nan 8.300 nan 0.000 0.487 51 T N -0.897 113.727 114.554 0.116 0.000 2.748 51 T HA 0.354 4.703 4.350 -0.002 0.000 0.304 51 T C 1.158 175.913 174.700 0.092 0.000 1.041 51 T CA -0.246 61.912 62.100 0.096 0.000 1.033 51 T CB 1.171 70.100 68.868 0.101 0.000 0.995 51 T HN 0.726 nan 8.240 nan 0.000 0.536 52 A N 0.975 123.838 122.820 0.071 0.000 1.930 52 A HA 0.190 4.509 4.320 -0.002 0.000 0.217 52 A C 2.519 180.121 177.584 0.030 0.000 1.175 52 A CA 1.620 53.688 52.037 0.051 0.000 0.627 52 A CB -1.667 17.363 19.000 0.050 0.000 0.815 52 A HN 1.099 nan 8.150 nan 0.000 0.443 53 G N -0.216 108.605 108.800 0.035 0.000 2.440 53 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.218 53 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.218 53 G C 1.417 176.320 174.900 0.004 0.000 1.154 53 G CA 1.064 46.176 45.100 0.020 0.000 0.767 53 G HN 0.674 nan 8.290 nan 0.000 0.552 54 E N 0.135 120.347 120.200 0.020 0.000 2.072 54 E HA -0.055 4.294 4.350 -0.002 0.000 0.191 54 E C 2.712 179.278 176.600 -0.056 0.000 0.985 54 E CA 0.499 56.895 56.400 -0.007 0.000 0.801 54 E CB -0.119 29.605 29.700 0.041 0.000 0.750 54 E HN 0.316 nan 8.360 nan 0.000 0.452 55 R N 0.478 120.961 120.500 -0.029 0.000 2.189 55 R HA -0.064 4.275 4.340 -0.002 0.000 0.223 55 R C 2.288 178.514 176.300 -0.123 0.000 1.092 55 R CA 0.539 56.596 56.100 -0.071 0.000 0.989 55 R CB -0.096 30.196 30.300 -0.013 0.000 0.876 55 R HN 0.040 nan 8.270 nan 0.000 0.457 56 V N 0.681 120.543 119.914 -0.088 0.000 2.453 56 V HA -0.213 3.906 4.120 -0.002 0.000 0.247 56 V C 2.251 178.271 176.094 -0.122 0.000 1.048 56 V CA 1.373 63.611 62.300 -0.103 0.000 1.049 56 V CB -0.220 31.573 31.823 -0.051 0.000 0.672 56 V HN 0.299 nan 8.190 nan 0.000 0.457 57 M N -1.296 118.245 119.600 -0.098 0.000 2.229 57 M HA -0.089 4.389 4.480 -0.002 0.000 0.264 57 M C 2.121 178.344 176.300 -0.129 0.000 1.063 57 M CA 1.766 57.010 55.300 -0.093 0.000 1.114 57 M CB -0.760 31.800 32.600 -0.066 0.000 1.387 57 M HN 0.330 nan 8.290 nan 0.000 0.420 58 M N -0.547 118.956 119.600 -0.161 0.000 2.077 58 M HA -0.209 4.270 4.480 -0.002 0.000 0.261 58 M C 2.061 178.173 176.300 -0.313 0.000 1.070 58 M CA 1.399 56.594 55.300 -0.175 0.000 1.125 58 M CB -0.586 31.924 32.600 -0.150 0.000 1.339 58 M HN 0.122 nan 8.290 nan 0.000 0.409 59 L N -0.135 120.786 121.223 -0.503 0.000 2.083 59 L HA -0.157 4.182 4.340 -0.002 0.000 0.209 59 L C 2.555 179.129 176.870 -0.493 0.000 1.083 59 L CA 1.745 56.093 54.840 -0.820 0.000 0.752 59 L CB -1.023 40.564 42.059 -0.788 0.000 0.899 59 L HN 0.292 nan 8.230 nan 0.000 0.433 60 T N -0.979 113.407 114.554 -0.282 0.000 2.674 60 T HA -0.156 4.193 4.350 -0.002 0.000 0.265 60 T C 1.966 176.602 174.700 -0.107 0.000 1.039 60 T CA 1.075 63.090 62.100 -0.142 0.000 1.150 60 T CB -0.037 68.785 68.868 -0.076 0.000 0.864 60 T HN 0.142 nan 8.240 nan 0.000 0.427 61 K N 1.529 121.865 120.400 -0.106 0.000 1.985 61 K HA 0.070 4.389 4.320 -0.002 0.000 0.210 61 K C 2.660 179.228 176.600 -0.054 0.000 1.047 61 K CA 1.431 57.680 56.287 -0.063 0.000 0.932 61 K CB -1.063 31.406 32.500 -0.051 0.000 0.716 61 K HN 0.350 nan 8.250 nan 0.000 0.439 62 A N 1.794 124.574 122.820 -0.068 0.000 1.873 62 A HA -0.168 4.151 4.320 -0.002 0.000 0.218 62 A C 2.442 180.019 177.584 -0.012 0.000 1.193 62 A CA 1.674 53.714 52.037 0.004 0.000 0.629 62 A CB -0.888 18.202 19.000 0.149 0.000 0.826 62 A HN 0.220 nan 8.150 nan 0.000 0.447 63 L N -0.925 120.233 121.223 -0.108 0.000 2.083 63 L HA -0.142 4.196 4.340 -0.002 0.000 0.209 63 L C 2.904 179.777 176.870 0.006 0.000 1.083 63 L CA 1.420 56.206 54.840 -0.090 0.000 0.752 63 L CB -0.485 41.388 42.059 -0.311 0.000 0.899 63 L HN 0.496 nan 8.230 nan 0.000 0.433 64 S N -0.449 115.256 115.700 0.008 0.000 2.355 64 S HA -0.171 4.298 4.470 -0.002 0.000 0.222 64 S C 1.916 176.523 174.600 0.013 0.000 1.031 64 S CA 1.105 59.323 58.200 0.029 0.000 0.993 64 S CB -0.094 63.115 63.200 0.015 0.000 0.859 64 S HN 0.353 nan 8.310 nan 0.000 0.453 65 E N 1.288 121.489 120.200 0.001 0.000 2.265 65 E HA -0.032 4.317 4.350 -0.002 0.000 0.196 65 E C 1.115 177.717 176.600 0.003 0.000 0.996 65 E CA 0.561 56.961 56.400 0.000 0.000 0.832 65 E CB -0.372 29.326 29.700 -0.002 0.000 0.756 65 E HN 0.558 nan 8.360 nan 0.000 0.491 66 N N -0.230 118.475 118.700 0.008 0.000 2.314 66 N HA 0.010 4.749 4.740 -0.002 0.000 0.200 66 N C 0.863 176.380 175.510 0.012 0.000 1.135 66 N CA 0.611 53.666 53.050 0.008 0.000 0.835 66 N CB 0.993 39.485 38.487 0.008 0.000 0.989 66 N HN 0.193 nan 8.380 nan 0.000 0.478 67 G N 1.423 110.232 108.800 0.016 0.000 2.189 67 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.267 67 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.267 67 G C 0.223 175.139 174.900 0.027 0.000 0.975 67 G CA -0.093 45.017 45.100 0.016 0.000 0.644 67 G HN 0.374 nan 8.290 nan 0.000 0.537 68 I N 2.337 122.939 120.570 0.053 0.000 2.505 68 I HA 0.198 4.367 4.170 -0.002 0.000 0.287 68 I C -1.622 174.552 176.117 0.096 0.000 1.104 68 I CA -1.778 59.574 61.300 0.087 0.000 1.387 68 I CB 0.657 38.738 38.000 0.134 0.000 1.404 68 I HN -0.103 nan 8.210 nan 0.000 0.528 69 P HA -0.051 nan 4.420 nan 0.000 0.262 69 P C 0.487 177.671 177.300 -0.192 0.000 1.182 69 P CA 0.078 63.141 63.100 -0.062 0.000 0.761 69 P CB 0.874 32.530 31.700 -0.074 0.000 0.795 70 A N 3.174 125.826 122.820 -0.279 0.000 2.070 70 A HA -0.161 4.158 4.320 -0.002 0.000 0.220 70 A C 1.951 179.019 177.584 -0.861 0.000 1.159 70 A CA 1.907 53.546 52.037 -0.664 0.000 0.656 70 A CB -1.224 17.573 19.000 -0.337 0.000 0.800 70 A HN 0.587 nan 8.150 nan 0.000 0.453 71 S N -0.822 114.581 115.700 -0.495 0.000 2.607 71 S HA 0.023 4.492 4.470 -0.002 0.000 0.224 71 S C 1.483 175.836 174.600 -0.411 0.000 0.969 71 S CA 0.315 58.261 58.200 -0.424 0.000 0.927 71 S CB -0.251 62.803 63.200 -0.243 0.000 0.772 71 S HN 0.622 nan 8.310 nan 0.000 0.533 72 R N 0.396 120.654 120.500 -0.404 0.000 2.317 72 R HA 0.226 4.565 4.340 -0.002 0.000 0.208 72 R C -0.433 175.804 176.300 -0.105 0.000 0.914 72 R CA 0.193 56.182 56.100 -0.185 0.000 1.060 72 R CB -0.007 30.268 30.300 -0.043 0.000 1.015 72 R HN 0.756 nan 8.270 nan 0.000 0.498 73 Y N -3.256 116.915 120.300 -0.216 0.000 2.670 73 Y HA 0.516 5.066 4.550 -0.001 0.000 0.334 73 Y C -1.505 174.179 175.900 -0.361 0.000 1.185 73 Y CA -2.376 55.624 58.100 -0.167 0.000 1.053 73 Y CB 0.654 39.064 38.460 -0.083 0.000 1.298 73 Y HN -0.208 nan 8.280 nan 0.000 0.459 74 Y N 1.486 121.936 120.300 0.251 0.000 2.373 74 Y HA 0.638 5.187 4.550 -0.002 0.000 0.336 74 Y C -0.747 175.226 175.900 0.122 0.000 0.979 74 Y CA -1.338 56.847 58.100 0.143 0.000 1.080 74 Y CB 2.053 40.542 38.460 0.049 0.000 1.190 74 Y HN 0.553 nan 8.280 nan 0.000 0.446 75 I N 5.640 126.345 120.570 0.225 0.000 2.330 75 I HA 0.381 4.550 4.170 -0.002 0.000 0.286 75 I C -0.749 175.410 176.117 0.071 0.000 1.025 75 I CA -0.171 61.177 61.300 0.079 0.000 1.197 75 I CB 0.443 38.450 38.000 0.013 0.000 1.358 75 I HN 0.472 nan 8.210 nan 0.000 0.467 76 I N 8.351 128.950 120.570 0.048 0.000 2.411 76 I HA 0.348 4.517 4.170 -0.002 0.000 0.284 76 I C -2.474 173.652 176.117 0.015 0.000 1.012 76 I CA -2.041 59.278 61.300 0.030 0.000 1.119 76 I CB 1.845 39.853 38.000 0.014 0.000 1.261 76 I HN 0.211 nan 8.210 nan 0.000 0.448 77 P HA 0.118 nan 4.420 nan 0.000 0.276 77 P C -0.853 176.482 177.300 0.059 0.000 1.235 77 P CA -0.212 62.912 63.100 0.040 0.000 0.772 77 P CB 0.868 32.592 31.700 0.040 0.000 0.871 78 V N 1.040 121.017 119.914 0.104 0.000 2.482 78 V HA 0.406 4.525 4.120 -0.002 0.000 0.295 78 V C -0.336 175.916 176.094 0.263 0.000 1.026 78 V CA -0.894 61.509 62.300 0.173 0.000 0.856 78 V CB 1.373 33.293 31.823 0.160 0.000 1.001 78 V HN 0.376 nan 8.190 nan 0.000 0.424 79 Q N 2.423 122.398 119.800 0.292 0.000 2.421 79 Q HA 0.283 4.622 4.340 -0.002 0.000 0.255 79 Q C -0.630 175.502 176.000 0.218 0.000 1.013 79 Q CA -0.347 55.583 55.803 0.212 0.000 0.895 79 Q CB 0.887 29.719 28.738 0.156 0.000 1.271 79 Q HN 0.766 nan 8.270 nan 0.000 0.460 80 D N 1.279 121.750 120.400 0.119 0.000 2.377 80 D HA 0.424 5.063 4.640 -0.002 0.000 0.245 80 D C 0.123 176.403 176.300 -0.034 0.000 1.196 80 D CA -0.105 53.935 54.000 0.067 0.000 0.962 80 D CB 0.709 41.506 40.800 -0.006 0.000 1.127 80 D HN 0.444 nan 8.370 nan 0.000 0.471 81 I N -3.131 117.403 120.570 -0.059 0.000 2.865 81 I HA 0.315 4.484 4.170 -0.002 0.000 0.302 81 I C 0.964 177.048 176.117 -0.055 0.000 1.140 81 I CA -0.906 60.340 61.300 -0.089 0.000 1.021 81 I CB 2.598 40.503 38.000 -0.158 0.000 1.233 81 I HN 0.268 nan 8.210 nan 0.000 0.427 82 E N 1.880 122.054 120.200 -0.042 0.000 2.153 82 E HA -0.080 4.269 4.350 -0.002 0.000 0.194 82 E C -0.157 176.428 176.600 -0.024 0.000 0.988 82 E CA 1.004 57.384 56.400 -0.033 0.000 0.811 82 E CB 0.206 29.892 29.700 -0.022 0.000 0.746 82 E HN 0.760 nan 8.360 nan 0.000 0.466 83 C N 2.357 121.653 119.300 -0.007 0.000 2.225 83 C HA 0.262 4.721 4.460 -0.002 0.000 0.328 83 C C 1.122 176.135 174.990 0.040 0.000 1.187 83 C CA -1.092 57.933 59.018 0.012 0.000 1.665 83 C CB -0.405 27.347 27.740 0.021 0.000 2.253 83 C HN 0.412 nan 8.230 nan 0.000 0.497 84 N N 2.263 120.973 118.700 0.016 0.000 2.289 84 N HA -0.121 4.618 4.740 -0.002 0.000 0.184 84 N C 1.834 177.399 175.510 0.091 0.000 1.016 84 N CA 1.314 54.386 53.050 0.037 0.000 0.872 84 N CB 0.006 38.483 38.487 -0.017 0.000 0.973 84 N HN 0.837 nan 8.380 nan 0.000 0.433 85 A N 0.304 123.159 122.820 0.058 0.000 2.121 85 A HA 0.035 4.354 4.320 -0.002 0.000 0.218 85 A C 1.956 179.576 177.584 0.060 0.000 1.154 85 A CA 0.678 52.745 52.037 0.051 0.000 0.679 85 A CB -0.188 18.831 19.000 0.031 0.000 0.795 85 A HN 0.232 nan 8.150 nan 0.000 0.458 86 L N -3.302 117.971 121.223 0.085 0.000 2.693 86 L HA 0.101 4.440 4.340 -0.002 0.000 0.235 86 L C 1.882 178.835 176.870 0.138 0.000 1.127 86 L CA -0.270 54.620 54.840 0.084 0.000 0.914 86 L CB -0.158 41.943 42.059 0.069 0.000 1.193 86 L HN 0.624 nan 8.230 nan 0.000 0.502 87 W N 0.966 122.251 121.300 -0.024 0.000 2.358 87 W HA -0.154 4.506 4.660 -0.001 0.000 0.303 87 W C 2.088 178.598 176.519 -0.015 0.000 1.208 87 W CA 1.418 58.766 57.345 0.004 0.000 1.274 87 W CB -0.120 29.326 29.460 -0.023 0.000 1.138 87 W HN -0.165 nan 8.180 nan 0.000 0.515 88 V N 0.868 120.659 119.914 -0.206 0.000 2.343 88 V HA -0.239 3.880 4.120 -0.002 0.000 0.247 88 V C 2.442 178.367 176.094 -0.281 0.000 1.051 88 V CA 2.170 64.135 62.300 -0.558 0.000 1.036 88 V CB -1.624 29.842 31.823 -0.594 0.000 0.654 88 V HN 0.378 nan 8.190 nan 0.000 0.451 89 G N -1.210 107.522 108.800 -0.113 0.000 2.422 89 G HA2 -0.345 3.614 3.960 -0.002 0.000 0.218 89 G HA3 -0.345 3.614 3.960 -0.002 0.000 0.218 89 G C 1.418 176.297 174.900 -0.035 0.000 1.146 89 G CA 1.231 46.308 45.100 -0.038 0.000 0.769 89 G HN 0.656 nan 8.290 nan 0.000 0.547 90 H N 0.612 119.601 119.070 -0.136 0.000 2.319 90 H HA -0.044 4.511 4.556 -0.001 0.000 0.299 90 H C 2.486 177.711 175.328 -0.173 0.000 1.092 90 H CA 1.537 57.512 56.048 -0.122 0.000 1.302 90 H CB -0.080 29.630 29.762 -0.087 0.000 1.373 90 H HN 0.210 nan 8.280 nan 0.000 0.497 91 I N 0.941 121.284 120.570 -0.379 0.000 2.142 91 I HA -0.245 3.924 4.170 -0.002 0.000 0.240 91 I C 2.226 178.258 176.117 -0.142 0.000 1.078 91 I CA 1.495 62.582 61.300 -0.355 0.000 1.343 91 I CB -1.076 36.687 38.000 -0.394 0.000 1.046 91 I HN 0.318 nan 8.210 nan 0.000 0.405 92 K N 0.277 120.667 120.400 -0.016 0.000 2.113 92 K HA -0.214 4.105 4.320 -0.002 0.000 0.208 92 K C 2.114 178.706 176.600 -0.013 0.000 1.047 92 K CA 1.585 57.918 56.287 0.078 0.000 0.928 92 K CB -0.297 32.237 32.500 0.057 0.000 0.716 92 K HN 0.318 nan 8.250 nan 0.000 0.446 93 M N 0.660 120.217 119.600 -0.072 0.000 2.279 93 M HA -0.136 4.343 4.480 -0.002 0.000 0.264 93 M C 1.106 177.347 176.300 -0.098 0.000 1.062 93 M CA 1.636 56.890 55.300 -0.077 0.000 1.099 93 M CB 0.166 32.718 32.600 -0.080 0.000 1.394 93 M HN 0.087 nan 8.290 nan 0.000 0.426 94 L N 0.152 121.284 121.223 -0.151 0.000 2.640 94 L HA 0.212 4.551 4.340 -0.002 0.000 0.230 94 L C 0.570 177.381 176.870 -0.097 0.000 1.123 94 L CA -0.310 54.448 54.840 -0.137 0.000 0.900 94 L CB 0.054 41.986 42.059 -0.212 0.000 1.146 94 L HN 0.287 nan 8.230 nan 0.000 0.484 95 T N -4.024 110.488 114.554 -0.072 0.000 2.907 95 T HA 0.645 4.994 4.350 -0.002 0.000 0.290 95 T C -2.747 171.918 174.700 -0.059 0.000 1.066 95 T CA -1.945 60.110 62.100 -0.075 0.000 1.012 95 T CB 1.895 70.728 68.868 -0.058 0.000 1.184 95 T HN -0.318 nan 8.240 nan 0.000 0.522 96 P HA 0.431 nan 4.420 nan 0.000 0.274 96 P C -2.603 174.698 177.300 0.002 0.000 1.246 96 P CA -1.322 61.688 63.100 -0.149 0.000 0.795 96 P CB -0.571 30.891 31.700 -0.397 0.000 1.006 97 P HA 0.156 nan 4.420 nan 0.000 0.269 97 P C -1.007 176.362 177.300 0.114 0.000 1.215 97 P CA 0.318 63.411 63.100 -0.011 0.000 0.780 97 P CB 0.112 31.788 31.700 -0.042 0.000 0.898 98 F N -1.451 118.527 119.950 0.046 0.000 2.619 98 F HA 0.517 5.043 4.527 -0.002 0.000 0.308 98 F C 0.114 176.001 175.800 0.144 0.000 1.097 98 F CA -0.822 57.212 58.000 0.057 0.000 0.953 98 F CB 1.127 40.122 39.000 -0.009 0.000 1.287 98 F HN 0.113 nan 8.300 nan 0.000 0.446 99 D N 0.257 120.824 120.400 0.279 0.000 2.388 99 D HA 0.097 4.736 4.640 -0.002 0.000 0.208 99 D C 0.132 176.578 176.300 0.244 0.000 1.035 99 D CA 0.491 54.607 54.000 0.194 0.000 0.875 99 D CB 0.782 41.653 40.800 0.118 0.000 0.984 99 D HN 0.515 nan 8.370 nan 0.000 0.508 100 R N 0.672 121.330 120.500 0.263 0.000 2.673 100 R HA 0.467 4.806 4.340 -0.002 0.000 0.281 100 R C -1.738 174.533 176.300 -0.048 0.000 0.991 100 R CA -0.489 55.654 56.100 0.071 0.000 0.896 100 R CB 2.491 32.754 30.300 -0.061 0.000 1.201 100 R HN -0.263 nan 8.270 nan 0.000 0.457 101 V N 4.558 124.328 119.914 -0.240 0.000 2.417 101 V HA 0.400 4.519 4.120 -0.002 0.000 0.291 101 V C -1.186 174.651 176.094 -0.428 0.000 1.024 101 V CA -0.602 61.471 62.300 -0.378 0.000 0.861 101 V CB 1.348 32.839 31.823 -0.552 0.000 0.985 101 V HN 0.641 nan 8.190 nan 0.000 0.436 102 Y N 3.006 123.233 120.300 -0.121 0.000 2.369 102 Y HA 0.669 5.218 4.550 -0.002 0.000 0.337 102 Y C 0.468 176.353 175.900 -0.024 0.000 0.961 102 Y CA -0.130 57.948 58.100 -0.037 0.000 1.186 102 Y CB 1.933 40.391 38.460 -0.004 0.000 1.139 102 Y HN 0.607 nan 8.280 nan 0.000 0.494 103 S N 1.190 116.956 115.700 0.110 0.000 2.537 103 S HA 0.617 5.086 4.470 -0.002 0.000 0.270 103 S C 0.269 174.934 174.600 0.108 0.000 1.142 103 S CA -0.145 58.122 58.200 0.112 0.000 0.870 103 S CB 1.173 64.432 63.200 0.099 0.000 1.112 103 S HN 0.834 nan 8.310 nan 0.000 0.466 104 G N 2.120 110.988 108.800 0.113 0.000 3.192 104 G HA2 0.148 4.107 3.960 -0.002 0.000 0.239 104 G HA3 0.148 4.107 3.960 -0.002 0.000 0.239 104 G C 0.139 175.090 174.900 0.085 0.000 1.084 104 G CA -0.262 44.894 45.100 0.093 0.000 0.784 104 G HN 0.604 nan 8.290 nan 0.000 0.540 105 N N 1.192 119.949 118.700 0.096 0.000 2.420 105 N HA 0.227 4.966 4.740 -0.002 0.000 0.249 105 N C -1.669 173.889 175.510 0.079 0.000 1.033 105 N CA -1.700 51.399 53.050 0.082 0.000 0.944 105 N CB 2.338 40.878 38.487 0.088 0.000 1.113 105 N HN -0.187 nan 8.380 nan 0.000 0.502 106 P HA -0.212 nan 4.420 nan 0.000 0.217 106 P C 1.618 178.955 177.300 0.062 0.000 1.162 106 P CA 0.912 64.044 63.100 0.054 0.000 0.901 106 P CB 0.287 32.007 31.700 0.034 0.000 0.793 107 L N -0.684 120.561 121.223 0.036 0.000 2.017 107 L HA -0.135 4.204 4.340 -0.002 0.000 0.208 107 L C 2.191 179.115 176.870 0.090 0.000 1.073 107 L CA 1.857 56.711 54.840 0.023 0.000 0.745 107 L CB -1.235 40.790 42.059 -0.056 0.000 0.894 107 L HN -0.184 nan 8.230 nan 0.000 0.432 108 V N -0.105 119.886 119.914 0.128 0.000 2.287 108 V HA -0.360 3.759 4.120 -0.002 0.000 0.248 108 V C 2.592 178.928 176.094 0.403 0.000 1.053 108 V CA 2.190 64.700 62.300 0.350 0.000 1.027 108 V CB -0.866 31.164 31.823 0.345 0.000 0.646 108 V HN 0.580 nan 8.190 nan 0.000 0.447 109 Q N -0.295 119.652 119.800 0.245 0.000 2.061 109 Q HA -0.288 4.051 4.340 -0.002 0.000 0.204 109 Q C 2.458 178.589 176.000 0.219 0.000 0.984 109 Q CA 1.993 57.923 55.803 0.211 0.000 0.846 109 Q CB -0.335 28.481 28.738 0.129 0.000 0.902 109 Q HN 0.421 nan 8.270 nan 0.000 0.421 110 R N 1.048 121.648 120.500 0.168 0.000 2.092 110 R HA -0.048 4.291 4.340 -0.002 0.000 0.231 110 R C 1.948 178.334 176.300 0.143 0.000 1.119 110 R CA 1.161 57.340 56.100 0.132 0.000 0.970 110 R CB -0.380 29.972 30.300 0.087 0.000 0.864 110 R HN 0.245 nan 8.270 nan 0.000 0.440 111 L N -0.898 120.422 121.223 0.161 0.000 2.093 111 L HA -0.065 4.274 4.340 -0.002 0.000 0.208 111 L C 1.851 178.739 176.870 0.031 0.000 1.085 111 L CA 1.083 55.980 54.840 0.096 0.000 0.755 111 L CB -0.323 41.812 42.059 0.127 0.000 0.904 111 L HN 0.150 nan 8.230 nan 0.000 0.435 112 F N -1.095 118.962 119.950 0.179 0.000 2.335 112 F HA -0.125 4.401 4.527 -0.002 0.000 0.296 112 F C 2.887 178.816 175.800 0.215 0.000 1.091 112 F CA 1.258 59.365 58.000 0.179 0.000 1.399 112 F CB -0.287 38.778 39.000 0.108 0.000 1.067 112 F HN -0.036 nan 8.300 nan 0.000 0.520 113 S N 0.055 115.947 115.700 0.320 0.000 2.368 113 S HA -0.209 4.260 4.470 -0.002 0.000 0.225 113 S C 1.962 176.658 174.600 0.159 0.000 1.030 113 S CA 1.680 60.009 58.200 0.214 0.000 0.999 113 S CB -0.286 63.007 63.200 0.155 0.000 0.844 113 S HN 0.441 nan 8.310 nan 0.000 0.459 114 E N -0.083 120.195 120.200 0.131 0.000 2.204 114 E HA -0.134 4.215 4.350 -0.002 0.000 0.194 114 E C 1.486 178.137 176.600 0.086 0.000 0.989 114 E CA 1.158 57.611 56.400 0.087 0.000 0.824 114 E CB -0.149 29.590 29.700 0.065 0.000 0.756 114 E HN 0.630 nan 8.360 nan 0.000 0.477 115 D N -1.024 119.450 120.400 0.124 0.000 2.347 115 D HA -0.041 4.598 4.640 -0.002 0.000 0.215 115 D C 0.958 177.325 176.300 0.112 0.000 0.976 115 D CA 1.091 55.168 54.000 0.128 0.000 0.884 115 D CB 0.244 41.149 40.800 0.175 0.000 0.915 115 D HN 0.241 nan 8.370 nan 0.000 0.526 116 G N -1.317 107.559 108.800 0.126 0.000 2.143 116 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.175 116 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.175 116 G C -0.359 174.523 174.900 -0.031 0.000 1.004 116 G CA -0.253 44.855 45.100 0.014 0.000 0.671 116 G HN 0.266 nan 8.290 nan 0.000 0.512 117 Y N 0.908 121.283 120.300 0.126 0.000 2.352 117 Y HA 0.574 5.123 4.550 -0.002 0.000 0.326 117 Y C 0.715 176.673 175.900 0.096 0.000 1.166 117 Y CA -0.764 57.420 58.100 0.140 0.000 1.182 117 Y CB 0.933 39.573 38.460 0.300 0.000 1.216 117 Y HN -0.010 nan 8.280 nan 0.000 0.474 118 E N 2.126 122.447 120.200 0.202 0.000 2.223 118 E HA 0.211 4.560 4.350 -0.002 0.000 0.282 118 E C -0.992 175.640 176.600 0.052 0.000 1.046 118 E CA -0.210 56.244 56.400 0.091 0.000 0.857 118 E CB 1.581 31.301 29.700 0.034 0.000 1.055 118 E HN 0.370 nan 8.360 nan 0.000 0.409 119 V N 3.296 123.227 119.914 0.029 0.000 2.628 119 V HA 0.591 4.710 4.120 -0.002 0.000 0.306 119 V C -0.562 175.488 176.094 -0.073 0.000 1.045 119 V CA -0.305 61.971 62.300 -0.041 0.000 0.905 119 V CB 2.140 33.993 31.823 0.050 0.000 0.997 119 V HN 0.707 nan 8.190 nan 0.000 0.436 120 T N 4.969 119.429 114.554 -0.157 0.000 2.886 120 T HA 0.757 5.106 4.350 -0.002 0.000 0.292 120 T C -0.560 174.146 174.700 0.010 0.000 1.012 120 T CA 0.032 62.083 62.100 -0.083 0.000 0.982 120 T CB 1.393 70.186 68.868 -0.125 0.000 1.018 120 T HN 1.463 nan 8.240 nan 0.000 0.451 121 A N 5.928 128.777 122.820 0.048 0.000 2.341 121 A HA 0.695 5.014 4.320 -0.002 0.000 0.326 121 A C -2.329 175.305 177.584 0.084 0.000 1.402 121 A CA -1.307 50.774 52.037 0.075 0.000 0.957 121 A CB -0.411 18.619 19.000 0.051 0.000 1.151 121 A HN 0.735 nan 8.150 nan 0.000 0.533 122 P HA 0.319 nan 4.420 nan 0.000 0.270 122 P C -2.481 174.825 177.300 0.010 0.000 1.223 122 P CA -0.652 62.513 63.100 0.108 0.000 0.785 122 P CB -0.124 31.680 31.700 0.173 0.000 0.923 123 P HA 0.112 nan 4.420 nan 0.000 0.268 123 P C -0.598 176.479 177.300 -0.371 0.000 1.204 123 P CA 0.206 63.164 63.100 -0.236 0.000 0.768 123 P CB 0.314 31.820 31.700 -0.323 0.000 0.842 124 L N 3.069 124.120 121.223 -0.286 0.000 2.395 124 L HA 0.341 4.680 4.340 -0.002 0.000 0.269 124 L C 0.028 176.661 176.870 -0.396 0.000 1.133 124 L CA -0.308 54.412 54.840 -0.201 0.000 0.812 124 L CB 0.056 42.071 42.059 -0.073 0.000 1.125 124 L HN 0.287 nan 8.230 nan 0.000 0.452 125 F N 1.563 121.501 119.950 -0.019 0.000 2.361 125 F HA 0.331 4.857 4.527 -0.002 0.000 0.364 125 F C -0.361 175.384 175.800 -0.092 0.000 1.117 125 F CA -0.682 57.274 58.000 -0.073 0.000 1.071 125 F CB 0.428 39.514 39.000 0.143 0.000 1.188 125 F HN 0.216 nan 8.300 nan 0.000 0.464 126 Y N 1.936 122.182 120.300 -0.089 0.000 2.980 126 Y HA -0.290 4.259 4.550 -0.002 0.000 0.199 126 Y C 1.708 177.473 175.900 -0.224 0.000 1.319 126 Y CA 0.423 58.353 58.100 -0.283 0.000 0.877 126 Y CB -1.153 36.893 38.460 -0.690 0.000 1.259 126 Y HN 0.587 nan 8.280 nan 0.000 0.437 127 R N -0.879 119.607 120.500 -0.024 0.000 2.303 127 R HA -0.141 4.198 4.340 -0.002 0.000 0.225 127 R C 0.750 177.043 176.300 -0.012 0.000 1.114 127 R CA 1.781 57.880 56.100 -0.002 0.000 1.007 127 R CB 0.014 30.307 30.300 -0.011 0.000 0.861 127 R HN 0.364 nan 8.270 nan 0.000 0.471 128 D N 0.382 120.769 120.400 -0.023 0.000 2.354 128 D HA 0.048 4.687 4.640 -0.002 0.000 0.209 128 D C 1.458 177.735 176.300 -0.039 0.000 1.015 128 D CA 0.461 54.447 54.000 -0.023 0.000 0.867 128 D CB 0.341 41.131 40.800 -0.017 0.000 0.933 128 D HN 0.387 nan 8.370 nan 0.000 0.520 129 R N -0.748 119.704 120.500 -0.080 0.000 2.243 129 R HA 0.137 4.476 4.340 -0.002 0.000 0.193 129 R C 0.590 176.907 176.300 0.028 0.000 0.933 129 R CA -0.028 56.023 56.100 -0.082 0.000 1.105 129 R CB 0.481 30.644 30.300 -0.229 0.000 1.169 129 R HN 0.160 nan 8.270 nan 0.000 0.599 130 Y N 2.845 123.058 120.300 -0.146 0.000 2.636 130 Y HA 0.188 4.737 4.550 -0.001 0.000 0.334 130 Y C 0.190 175.682 175.900 -0.679 0.000 1.286 130 Y CA -0.747 57.095 58.100 -0.429 0.000 1.688 130 Y CB 0.367 38.719 38.460 -0.179 0.000 1.662 130 Y HN 0.024 nan 8.280 nan 0.000 0.465 131 S N -0.932 114.461 115.700 -0.511 0.000 2.537 131 S HA 0.434 4.903 4.470 -0.002 0.000 0.270 131 S C 0.727 175.293 174.600 -0.056 0.000 1.142 131 S CA -0.443 57.629 58.200 -0.213 0.000 0.870 131 S CB 1.387 64.572 63.200 -0.025 0.000 1.112 131 S HN 0.574 nan 8.310 nan 0.000 0.466 132 G N 1.680 110.615 108.800 0.225 0.000 2.440 132 G HA2 -0.139 3.820 3.960 -0.002 0.000 0.218 132 G HA3 -0.139 3.820 3.960 -0.002 0.000 0.218 132 G C 1.104 176.085 174.900 0.135 0.000 1.154 132 G CA 1.645 46.900 45.100 0.258 0.000 0.767 132 G HN 0.800 nan 8.290 nan 0.000 0.552 133 T N 0.677 115.287 114.554 0.093 0.000 2.652 133 T HA -0.140 4.209 4.350 -0.002 0.000 0.267 133 T C 2.203 176.930 174.700 0.046 0.000 1.039 133 T CA 1.758 63.892 62.100 0.057 0.000 1.153 133 T CB -0.186 68.707 68.868 0.043 0.000 0.863 133 T HN 0.434 nan 8.240 nan 0.000 0.428 134 E N 0.863 121.086 120.200 0.037 0.000 2.051 134 E HA -0.098 4.251 4.350 -0.002 0.000 0.192 134 E C 2.141 178.782 176.600 0.068 0.000 0.991 134 E CA 0.983 57.406 56.400 0.038 0.000 0.799 134 E CB -0.608 29.104 29.700 0.020 0.000 0.748 134 E HN 0.293 nan 8.360 nan 0.000 0.449 135 V N 1.118 121.083 119.914 0.086 0.000 2.255 135 V HA -0.301 3.818 4.120 -0.002 0.000 0.247 135 V C 2.455 178.611 176.094 0.103 0.000 1.051 135 V CA 2.443 64.830 62.300 0.145 0.000 1.018 135 V CB -0.625 31.310 31.823 0.186 0.000 0.641 135 V HN 0.272 nan 8.190 nan 0.000 0.445 136 R N -0.340 120.203 120.500 0.071 0.000 2.120 136 R HA -0.165 4.174 4.340 -0.002 0.000 0.234 136 R C 2.523 178.817 176.300 -0.010 0.000 1.123 136 R CA 1.527 57.632 56.100 0.009 0.000 0.975 136 R CB -0.419 29.884 30.300 0.005 0.000 0.866 136 R HN 0.477 nan 8.270 nan 0.000 0.446 137 R N 1.229 121.741 120.500 0.020 0.000 2.092 137 R HA -0.064 4.275 4.340 -0.002 0.000 0.231 137 R C 2.040 178.361 176.300 0.035 0.000 1.119 137 R CA 1.180 57.291 56.100 0.018 0.000 0.970 137 R CB 0.053 30.368 30.300 0.025 0.000 0.864 137 R HN 0.149 nan 8.270 nan 0.000 0.440 138 R N -0.157 120.388 120.500 0.075 0.000 2.090 138 R HA -0.029 4.310 4.340 -0.002 0.000 0.228 138 R C 2.343 178.721 176.300 0.129 0.000 1.110 138 R CA 1.552 57.734 56.100 0.138 0.000 0.973 138 R CB -0.204 30.234 30.300 0.229 0.000 0.869 138 R HN 0.288 nan 8.270 nan 0.000 0.440 139 M N 0.380 119.959 119.600 -0.035 0.000 2.159 139 M HA -0.156 4.323 4.480 -0.002 0.000 0.263 139 M C 2.076 178.299 176.300 -0.129 0.000 1.063 139 M CA 1.582 56.698 55.300 -0.307 0.000 1.110 139 M CB -0.143 32.154 32.600 -0.505 0.000 1.374 139 M HN 0.122 nan 8.290 nan 0.000 0.411 140 L N -0.474 120.710 121.223 -0.066 0.000 2.068 140 L HA -0.146 4.193 4.340 -0.002 0.000 0.204 140 L C 1.136 178.007 176.870 0.001 0.000 1.076 140 L CA 0.864 55.681 54.840 -0.037 0.000 0.753 140 L CB -0.236 41.802 42.059 -0.036 0.000 0.910 140 L HN 0.209 nan 8.230 nan 0.000 0.439 141 D N -0.454 119.959 120.400 0.023 0.000 2.395 141 D HA -0.006 4.633 4.640 -0.002 0.000 0.226 141 D C -0.306 176.031 176.300 0.062 0.000 1.146 141 D CA 0.208 54.229 54.000 0.035 0.000 0.830 141 D CB 0.073 40.891 40.800 0.031 0.000 0.958 141 D HN 0.152 nan 8.370 nan 0.000 0.501 142 D N 0.643 121.097 120.400 0.091 0.000 2.772 142 D HA -0.134 4.505 4.640 -0.002 0.000 0.233 142 D C 0.888 177.274 176.300 0.145 0.000 1.143 142 D CA 1.032 55.112 54.000 0.134 0.000 0.700 142 D CB -1.227 39.628 40.800 0.092 0.000 1.076 142 D HN 0.384 nan 8.370 nan 0.000 0.430 143 G N -0.142 108.760 108.800 0.170 0.000 2.525 143 G HA2 0.319 4.278 3.960 -0.002 0.000 0.287 143 G HA3 0.319 4.278 3.960 -0.002 0.000 0.287 143 G C -0.292 174.706 174.900 0.164 0.000 1.350 143 G CA -0.340 44.841 45.100 0.136 0.000 1.039 143 G HN 0.080 nan 8.290 nan 0.000 0.513 144 D N 0.229 120.675 120.400 0.077 0.000 2.453 144 D HA 0.109 4.748 4.640 -0.002 0.000 0.223 144 D C 1.298 177.608 176.300 0.017 0.000 1.183 144 D CA -0.770 53.218 54.000 -0.020 0.000 0.933 144 D CB -0.094 40.675 40.800 -0.053 0.000 1.038 144 D HN 0.487 nan 8.370 nan 0.000 0.513 145 W N 3.545 124.856 121.300 0.018 0.000 2.704 145 W HA 0.096 4.755 4.660 -0.002 0.000 0.266 145 W C 1.040 177.570 176.519 0.019 0.000 1.266 145 W CA -0.322 57.038 57.345 0.025 0.000 1.377 145 W CB -0.475 29.009 29.460 0.041 0.000 1.082 145 W HN 0.207 nan 8.180 nan 0.000 0.608 146 R N 1.707 121.670 120.500 -0.894 0.000 2.127 146 R HA -0.142 4.197 4.340 -0.002 0.000 0.238 146 R C 2.443 178.568 176.300 -0.292 0.000 1.134 146 R CA 2.219 57.859 56.100 -0.767 0.000 0.975 146 R CB -0.623 29.148 30.300 -0.883 0.000 0.865 146 R HN 0.208 nan 8.270 nan 0.000 0.447 147 S N 0.217 115.795 115.700 -0.203 0.000 2.515 147 S HA -0.017 4.452 4.470 -0.002 0.000 0.231 147 S C 1.562 176.147 174.600 -0.025 0.000 0.987 147 S CA 0.610 58.750 58.200 -0.100 0.000 0.936 147 S CB 0.047 63.200 63.200 -0.080 0.000 0.766 147 S HN 0.072 nan 8.310 nan 0.000 0.528 148 L N 0.604 121.833 121.223 0.009 0.000 2.529 148 L HA 0.499 4.838 4.340 -0.002 0.000 0.223 148 L C 0.358 177.170 176.870 -0.098 0.000 1.113 148 L CA 0.541 55.396 54.840 0.025 0.000 0.861 148 L CB -0.702 41.428 42.059 0.118 0.000 1.012 148 L HN 0.365 nan 8.230 nan 0.000 0.461 149 L N -0.983 120.219 121.223 -0.035 0.000 2.341 149 L HA 0.500 4.839 4.340 -0.002 0.000 0.267 149 L C -2.333 174.505 176.870 -0.053 0.000 1.009 149 L CA -2.086 52.742 54.840 -0.020 0.000 0.819 149 L CB 1.410 43.540 42.059 0.119 0.000 1.323 149 L HN -0.264 nan 8.230 nan 0.000 0.425 150 P HA 0.047 nan 4.420 nan 0.000 0.269 150 P C 0.148 177.442 177.300 -0.009 0.000 1.209 150 P CA -0.198 62.884 63.100 -0.030 0.000 0.776 150 P CB 0.630 32.339 31.700 0.015 0.000 0.876 151 E N 1.183 121.369 120.200 -0.024 0.000 2.130 151 E HA -0.180 4.169 4.350 -0.002 0.000 0.196 151 E C 1.758 178.356 176.600 -0.003 0.000 0.998 151 E CA 1.945 58.331 56.400 -0.024 0.000 0.806 151 E CB -0.829 28.852 29.700 -0.031 0.000 0.738 151 E HN 0.543 nan 8.360 nan 0.000 0.459 152 S N 0.128 115.831 115.700 0.005 0.000 2.402 152 S HA -0.079 4.390 4.470 -0.002 0.000 0.229 152 S C 2.237 176.846 174.600 0.014 0.000 1.021 152 S CA 1.043 59.247 58.200 0.006 0.000 0.974 152 S CB -0.485 62.715 63.200 0.001 0.000 0.800 152 S HN 0.070 nan 8.310 nan 0.000 0.484 153 V N 1.612 121.549 119.914 0.038 0.000 2.453 153 V HA -0.073 4.046 4.120 -0.002 0.000 0.247 153 V C 2.591 178.722 176.094 0.062 0.000 1.048 153 V CA 1.218 63.544 62.300 0.044 0.000 1.049 153 V CB -0.722 31.162 31.823 0.101 0.000 0.672 153 V HN 0.422 nan 8.190 nan 0.000 0.457 154 V N 0.227 120.198 119.914 0.096 0.000 2.343 154 V HA -0.269 3.850 4.120 -0.002 0.000 0.247 154 V C 2.454 178.620 176.094 0.120 0.000 1.051 154 V CA 2.085 64.483 62.300 0.164 0.000 1.036 154 V CB -0.646 31.195 31.823 0.030 0.000 0.654 154 V HN 0.643 nan 8.190 nan 0.000 0.451 155 E N -0.110 120.122 120.200 0.052 0.000 2.077 155 E HA -0.178 4.171 4.350 -0.002 0.000 0.193 155 E C 2.252 178.867 176.600 0.025 0.000 0.989 155 E CA 1.572 57.993 56.400 0.035 0.000 0.800 155 E CB -0.271 29.436 29.700 0.012 0.000 0.746 155 E HN 0.494 nan 8.360 nan 0.000 0.452 156 V N 1.724 121.638 119.914 -0.000 0.000 2.343 156 V HA -0.246 3.873 4.120 -0.002 0.000 0.247 156 V C 2.311 178.377 176.094 -0.047 0.000 1.051 156 V CA 1.465 63.743 62.300 -0.035 0.000 1.036 156 V CB -0.443 31.334 31.823 -0.077 0.000 0.654 156 V HN 0.255 nan 8.190 nan 0.000 0.451 157 I N 0.259 120.801 120.570 -0.048 0.000 2.335 157 I HA -0.246 3.923 4.170 -0.002 0.000 0.251 157 I C 2.174 178.316 176.117 0.041 0.000 1.129 157 I CA 1.533 62.797 61.300 -0.059 0.000 1.402 157 I CB -0.387 37.600 38.000 -0.022 0.000 1.069 157 I HN 0.344 nan 8.210 nan 0.000 0.424 158 D N 0.417 120.871 120.400 0.089 0.000 2.162 158 D HA -0.121 4.518 4.640 -0.002 0.000 0.203 158 D C 2.075 178.408 176.300 0.056 0.000 0.967 158 D CA 0.946 55.003 54.000 0.096 0.000 0.840 158 D CB -0.076 40.790 40.800 0.110 0.000 0.972 158 D HN 0.367 nan 8.370 nan 0.000 0.482 159 E N 0.269 120.490 120.200 0.036 0.000 2.150 159 E HA -0.081 4.268 4.350 -0.002 0.000 0.193 159 E C 2.023 178.638 176.600 0.025 0.000 0.985 159 E CA 0.524 56.939 56.400 0.024 0.000 0.814 159 E CB 0.045 29.752 29.700 0.011 0.000 0.752 159 E HN 0.443 nan 8.360 nan 0.000 0.466 160 I N -2.490 118.095 120.570 0.025 0.000 3.883 160 I HA 0.189 4.358 4.170 -0.002 0.000 0.326 160 I C -0.504 175.649 176.117 0.059 0.000 1.283 160 I CA -0.014 61.309 61.300 0.040 0.000 1.161 160 I CB -0.183 37.842 38.000 0.042 0.000 1.012 160 I HN -0.073 nan 8.210 nan 0.000 0.421 161 N N 1.510 120.243 118.700 0.056 0.000 2.754 161 N HA -0.179 4.560 4.740 -0.002 0.000 0.248 161 N C 1.198 176.750 175.510 0.070 0.000 1.093 161 N CA 0.407 53.491 53.050 0.056 0.000 0.699 161 N CB -1.225 37.287 38.487 0.042 0.000 1.016 161 N HN 0.721 nan 8.380 nan 0.000 0.552 162 G N -0.158 108.713 108.800 0.118 0.000 2.476 162 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.218 162 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.218 162 G C 1.426 176.362 174.900 0.059 0.000 1.164 162 G CA 1.300 46.546 45.100 0.244 0.000 0.768 162 G HN 0.289 nan 8.290 nan 0.000 0.560 163 V N 0.456 120.348 119.914 -0.036 0.000 2.427 163 V HA -0.149 3.970 4.120 -0.002 0.000 0.248 163 V C 2.543 178.612 176.094 -0.042 0.000 1.051 163 V CA 2.133 64.362 62.300 -0.119 0.000 1.048 163 V CB -0.432 31.302 31.823 -0.149 0.000 0.666 163 V HN 0.497 nan 8.190 nan 0.000 0.456 164 E N 0.155 120.357 120.200 0.004 0.000 2.077 164 E HA -0.269 4.080 4.350 -0.002 0.000 0.193 164 E C 2.489 179.110 176.600 0.035 0.000 0.989 164 E CA 1.471 57.888 56.400 0.028 0.000 0.800 164 E CB -0.088 29.632 29.700 0.033 0.000 0.746 164 E HN 0.489 nan 8.360 nan 0.000 0.452 165 R N 0.661 121.167 120.500 0.010 0.000 2.062 165 R HA -0.124 4.215 4.340 -0.002 0.000 0.231 165 R C 2.469 178.764 176.300 -0.009 0.000 1.136 165 R CA 1.387 57.489 56.100 0.004 0.000 0.948 165 R CB -0.446 29.826 30.300 -0.046 0.000 0.845 165 R HN 0.257 nan 8.270 nan 0.000 0.430 166 I N 1.103 121.619 120.570 -0.091 0.000 2.208 166 I HA -0.289 3.880 4.170 -0.002 0.000 0.245 166 I C 1.963 178.046 176.117 -0.057 0.000 1.097 166 I CA 1.586 62.811 61.300 -0.125 0.000 1.363 166 I CB 0.006 37.886 38.000 -0.199 0.000 1.051 166 I HN 0.246 nan 8.210 nan 0.000 0.413 167 K N -0.746 119.637 120.400 -0.028 0.000 2.097 167 K HA -0.246 4.073 4.320 -0.002 0.000 0.205 167 K C 2.092 178.700 176.600 0.013 0.000 1.050 167 K CA 1.622 57.903 56.287 -0.010 0.000 0.938 167 K CB -0.301 32.200 32.500 0.001 0.000 0.718 167 K HN 0.446 nan 8.250 nan 0.000 0.442 168 H N 1.132 120.187 119.070 -0.026 0.000 2.293 168 H HA -0.036 4.519 4.556 -0.002 0.000 0.300 168 H C 1.885 177.204 175.328 -0.016 0.000 1.082 168 H CA 1.612 57.652 56.048 -0.013 0.000 1.308 168 H CB -0.111 29.649 29.762 -0.003 0.000 1.375 168 H HN 0.014 nan 8.280 nan 0.000 0.495 169 L N 0.212 121.499 121.223 0.106 0.000 2.127 169 L HA -0.104 4.234 4.340 -0.002 0.000 0.211 169 L C 1.696 178.547 176.870 -0.032 0.000 1.089 169 L CA 0.416 55.284 54.840 0.048 0.000 0.757 169 L CB -0.647 41.436 42.059 0.041 0.000 0.899 169 L HN 0.345 nan 8.230 nan 0.000 0.434 170 A N 0.000 122.791 122.820 -0.049 0.000 2.254 170 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 170 A CA 0.000 52.004 52.037 -0.054 0.000 0.836 170 A CB 0.000 18.972 19.000 -0.047 0.000 0.831 170 A HN 0.000 nan 8.150 nan 0.000 0.486