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 2wli_1_A DATA FIRST_RESID 12 DATA SEQUENCE PRILNSDGSS NITRLGLXXX XXLDDHYHDL LTVSWPVFIT LITGLYLVTN DATA SEQUENCE ALFALAYLAC GDVIENARPG SFTDAFFFSV QTMATIGYGK LIPIGPLANT DATA SEQUENCE LVTLEALCGM LGLAVAASLI YARFTRPTAG VLFSSRMVIS DFEGKPTLMM DATA SEQUENCE RLANLRIEQI IEADVHLVLV RSEISQEGMV FRRFHDLTRT RSRSPIFSLS DATA SEQUENCE WTVMHPIDHH SPIYGETDET LRNSHSEFLV LFTGHHEAFA QNVHARHAYS DATA SEQUENCE CDEIIWGGHF VDVFTTLPDG RRALDLGKFH EIAQHHHH 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 12 P HA 0.000 nan 4.420 nan 0.000 0.216 12 P C 0.000 177.342 177.300 0.070 0.000 1.155 12 P CA 0.000 63.134 63.100 0.056 0.000 0.800 12 P CB 0.000 31.729 31.700 0.049 0.000 0.726 13 R N 1.724 122.253 120.500 0.048 0.000 2.594 13 R HA 0.483 4.822 4.340 -0.002 0.000 0.272 13 R C 0.359 176.671 176.300 0.020 0.000 1.074 13 R CA -0.685 55.443 56.100 0.046 0.000 1.105 13 R CB 1.130 31.445 30.300 0.026 0.000 1.008 13 R HN 0.329 nan 8.270 nan 0.000 0.472 14 I N 0.855 121.434 120.570 0.014 0.000 2.703 14 I HA 0.004 4.173 4.170 -0.002 0.000 0.259 14 I C 0.567 176.663 176.117 -0.034 0.000 1.151 14 I CA 0.612 61.901 61.300 -0.019 0.000 1.470 14 I CB 0.190 38.172 38.000 -0.030 0.000 1.112 14 I HN 0.406 nan 8.210 nan 0.000 0.437 15 L N 1.496 122.697 121.223 -0.038 0.000 2.349 15 L HA 0.340 4.679 4.340 -0.002 0.000 0.278 15 L C -0.554 176.264 176.870 -0.087 0.000 0.996 15 L CA -0.717 54.082 54.840 -0.068 0.000 0.825 15 L CB 1.426 43.439 42.059 -0.078 0.000 1.243 15 L HN 0.103 nan 8.230 nan 0.000 0.412 16 N N 1.046 119.685 118.700 -0.101 0.000 2.374 16 N HA -0.082 4.657 4.740 -0.002 0.000 0.241 16 N C 1.132 176.510 175.510 -0.221 0.000 1.262 16 N CA 0.158 53.133 53.050 -0.124 0.000 0.880 16 N CB 1.256 39.679 38.487 -0.106 0.000 1.105 16 N HN 0.612 nan 8.380 nan 0.000 0.438 17 S N 0.900 116.448 115.700 -0.253 0.000 2.428 17 S HA -0.245 4.224 4.470 -0.002 0.000 0.240 17 S C 1.229 175.422 174.600 -0.678 0.000 1.036 17 S CA 1.590 59.492 58.200 -0.497 0.000 1.009 17 S CB -0.162 62.844 63.200 -0.323 0.000 0.803 17 S HN 0.485 nan 8.310 nan 0.000 0.486 18 D N -0.055 120.132 120.400 -0.354 0.000 2.158 18 D HA -0.024 4.615 4.640 -0.002 0.000 0.197 18 D C 1.724 177.864 176.300 -0.267 0.000 0.995 18 D CA 1.823 55.675 54.000 -0.247 0.000 0.846 18 D CB -0.586 40.128 40.800 -0.143 0.000 0.941 18 D HN 0.640 nan 8.370 nan 0.000 0.456 19 G N -0.726 107.902 108.800 -0.287 0.000 2.308 19 G HA2 -0.278 3.680 3.960 -0.002 0.000 0.221 19 G HA3 -0.278 3.680 3.960 -0.002 0.000 0.221 19 G C 0.508 175.321 174.900 -0.144 0.000 1.032 19 G CA 0.740 45.714 45.100 -0.210 0.000 0.623 19 G HN 0.687 nan 8.290 nan 0.000 0.506 20 S N 1.013 116.639 115.700 -0.123 0.000 2.559 20 S HA 0.451 4.920 4.470 -0.002 0.000 0.282 20 S C 0.766 175.314 174.600 -0.088 0.000 1.336 20 S CA 1.060 59.207 58.200 -0.089 0.000 1.037 20 S CB 0.600 63.756 63.200 -0.073 0.000 0.853 20 S HN 1.913 nan 8.310 nan 0.000 0.523 21 S N 2.846 118.504 115.700 -0.069 0.000 2.480 21 S HA 0.325 4.794 4.470 -0.002 0.000 0.286 21 S C -0.293 174.277 174.600 -0.049 0.000 1.180 21 S CA -0.964 57.199 58.200 -0.062 0.000 1.075 21 S CB 0.860 64.025 63.200 -0.057 0.000 0.996 21 S HN 0.796 nan 8.310 nan 0.000 0.487 22 N N 3.028 121.701 118.700 -0.045 0.000 2.968 22 N HA 0.352 5.090 4.740 -0.002 0.000 0.271 22 N C -1.218 174.275 175.510 -0.027 0.000 1.174 22 N CA -0.268 52.762 53.050 -0.034 0.000 1.096 22 N CB -0.677 37.792 38.487 -0.031 0.000 1.403 22 N HN 0.754 nan 8.380 nan 0.000 0.522 23 I N 0.944 121.498 120.570 -0.026 0.000 2.610 23 I HA 0.128 4.297 4.170 -0.002 0.000 0.289 23 I C -0.285 175.820 176.117 -0.019 0.000 1.163 23 I CA -0.910 60.376 61.300 -0.023 0.000 1.044 23 I CB 2.170 40.154 38.000 -0.027 0.000 1.251 23 I HN 0.274 nan 8.210 nan 0.000 0.424 24 T N 3.984 118.529 114.554 -0.015 0.000 2.752 24 T HA 0.409 4.758 4.350 -0.002 0.000 0.295 24 T C 0.288 174.981 174.700 -0.012 0.000 0.923 24 T CA -0.561 61.532 62.100 -0.012 0.000 1.112 24 T CB 0.275 69.138 68.868 -0.009 0.000 0.884 24 T HN 0.496 nan 8.240 nan 0.000 0.525 25 R N 2.653 123.146 120.500 -0.012 0.000 2.583 25 R HA 0.787 5.126 4.340 -0.002 0.000 0.268 25 R C -0.275 176.018 176.300 -0.011 0.000 1.101 25 R CA -0.857 55.235 56.100 -0.013 0.000 1.180 25 R CB 0.543 30.834 30.300 -0.015 0.000 1.128 25 R HN 0.598 nan 8.270 nan 0.000 0.568 26 L N -1.192 120.024 121.223 -0.011 0.000 2.612 26 L HA 0.328 4.667 4.340 -0.002 0.000 0.256 26 L C -0.125 176.739 176.870 -0.011 0.000 0.949 26 L CA -0.476 54.358 54.840 -0.010 0.000 0.867 26 L CB 2.335 44.389 42.059 -0.008 0.000 1.417 26 L HN 0.939 nan 8.230 nan 0.000 0.414 27 G N 2.206 111.000 108.800 -0.009 0.000 2.341 27 G HA2 -0.179 3.779 3.960 -0.002 0.000 0.278 27 G HA3 -0.179 3.779 3.960 -0.002 0.000 0.278 27 G C -0.744 174.148 174.900 -0.012 0.000 1.111 27 G CA 0.076 45.170 45.100 -0.010 0.000 0.982 27 G HN 0.324 nan 8.290 nan 0.000 0.502 35 D N -1.098 119.357 120.400 0.091 0.000 2.234 35 D HA 0.166 4.805 4.640 -0.002 0.000 0.205 35 D C 0.915 177.232 176.300 0.029 0.000 0.962 35 D CA 1.298 55.335 54.000 0.061 0.000 0.855 35 D CB 0.214 41.031 40.800 0.028 0.000 0.951 35 D HN 0.662 nan 8.370 nan 0.000 0.500 36 D N -1.322 119.092 120.400 0.023 0.000 2.879 36 D HA 0.130 4.769 4.640 -0.002 0.000 0.351 36 D C 0.967 177.266 176.300 -0.002 0.000 1.239 36 D CA -0.351 53.622 54.000 -0.045 0.000 0.771 36 D CB -0.392 40.371 40.800 -0.061 0.000 1.176 36 D HN 0.619 nan 8.370 nan 0.000 0.496 37 H N -0.783 118.360 119.070 0.122 0.000 2.293 37 H HA -0.138 4.416 4.556 -0.002 0.000 0.300 37 H C 1.736 177.159 175.328 0.158 0.000 1.082 37 H CA 1.481 57.604 56.048 0.126 0.000 1.308 37 H CB -0.754 29.073 29.762 0.110 0.000 1.375 37 H HN 0.240 nan 8.280 nan 0.000 0.495 38 Y N 1.565 121.823 120.300 -0.070 0.000 2.165 38 Y HA -0.318 4.231 4.550 -0.002 0.000 0.286 38 Y C 3.093 179.032 175.900 0.064 0.000 1.155 38 Y CA 2.172 60.335 58.100 0.105 0.000 1.164 38 Y CB -0.642 37.843 38.460 0.041 0.000 0.978 38 Y HN 0.516 nan 8.280 nan 0.000 0.513 39 H N 0.140 119.201 119.070 -0.016 0.000 2.253 39 H HA -0.169 4.386 4.556 -0.002 0.000 0.296 39 H C 1.525 176.793 175.328 -0.101 0.000 1.074 39 H CA 2.215 58.220 56.048 -0.071 0.000 1.263 39 H CB -0.445 29.302 29.762 -0.025 0.000 1.363 39 H HN 0.348 nan 8.280 nan 0.000 0.489 40 D N 1.018 121.472 120.400 0.090 0.000 2.133 40 D HA -0.152 4.487 4.640 -0.002 0.000 0.195 40 D C 2.737 178.991 176.300 -0.078 0.000 0.997 40 D CA 0.974 54.983 54.000 0.015 0.000 0.840 40 D CB -0.566 40.314 40.800 0.133 0.000 0.947 40 D HN 0.382 nan 8.370 nan 0.000 0.452 41 L N -0.149 121.056 121.223 -0.030 0.000 2.013 41 L HA -0.221 4.118 4.340 -0.002 0.000 0.212 41 L C 2.347 179.137 176.870 -0.133 0.000 1.073 41 L CA 0.741 55.592 54.840 0.018 0.000 0.753 41 L CB -0.343 41.761 42.059 0.074 0.000 0.890 41 L HN 0.063 nan 8.230 nan 0.000 0.432 42 L N -1.026 119.985 121.223 -0.353 0.000 2.072 42 L HA -0.131 4.208 4.340 -0.002 0.000 0.205 42 L C 2.575 179.183 176.870 -0.436 0.000 1.079 42 L CA 1.844 56.408 54.840 -0.460 0.000 0.752 42 L CB -1.138 40.622 42.059 -0.498 0.000 0.906 42 L HN 0.179 nan 8.230 nan 0.000 0.436 43 T N -0.376 113.916 114.554 -0.436 0.000 2.812 43 T HA -0.031 4.318 4.350 -0.002 0.000 0.264 43 T C 0.958 175.502 174.700 -0.259 0.000 1.042 43 T CA 0.801 62.669 62.100 -0.386 0.000 1.140 43 T CB -0.453 68.108 68.868 -0.511 0.000 0.870 43 T HN 0.211 nan 8.240 nan 0.000 0.445 44 V N 2.235 122.034 119.914 -0.192 0.000 3.388 44 V HA 0.188 4.307 4.120 -0.002 0.000 0.301 44 V C 0.692 176.700 176.094 -0.143 0.000 1.160 44 V CA -1.120 61.120 62.300 -0.100 0.000 1.277 44 V CB -0.215 31.601 31.823 -0.011 0.000 1.018 44 V HN 0.481 nan 8.190 nan 0.000 0.504 45 S N 1.441 117.106 115.700 -0.058 0.000 2.600 45 S HA 0.172 4.641 4.470 -0.002 0.000 0.265 45 S C 0.413 175.022 174.600 0.014 0.000 1.325 45 S CA 0.101 58.284 58.200 -0.028 0.000 1.002 45 S CB 0.200 63.430 63.200 0.050 0.000 0.921 45 S HN 0.858 nan 8.310 nan 0.000 0.554 46 W N 1.198 122.527 121.300 0.047 0.000 2.333 46 W HA 0.048 4.706 4.660 -0.002 0.000 0.316 46 W C -0.908 175.694 176.519 0.140 0.000 1.215 46 W CA 1.397 58.790 57.345 0.081 0.000 1.278 46 W CB -1.703 27.787 29.460 0.049 0.000 1.154 46 W HN 0.609 nan 8.180 nan 0.000 0.486 47 P HA -0.216 nan 4.420 nan 0.000 0.215 47 P C 1.716 179.125 177.300 0.182 0.000 1.157 47 P CA 1.853 65.085 63.100 0.220 0.000 0.874 47 P CB -0.303 31.488 31.700 0.152 0.000 0.790 48 V N -1.134 118.871 119.914 0.152 0.000 2.295 48 V HA -0.255 3.864 4.120 -0.002 0.000 0.246 48 V C 2.200 178.367 176.094 0.122 0.000 1.049 48 V CA 1.777 64.142 62.300 0.109 0.000 1.024 48 V CB -1.218 30.651 31.823 0.076 0.000 0.648 48 V HN 0.002 nan 8.190 nan 0.000 0.447 49 F N 0.560 120.514 119.950 0.008 0.000 2.065 49 F HA -0.253 4.273 4.527 -0.002 0.000 0.298 49 F C 2.158 177.994 175.800 0.060 0.000 1.112 49 F CA 2.095 60.091 58.000 -0.008 0.000 1.212 49 F CB -0.295 38.642 39.000 -0.104 0.000 0.975 49 F HN 0.065 nan 8.300 nan 0.000 0.476 50 I N -0.351 120.367 120.570 0.246 0.000 2.335 50 I HA -0.348 3.821 4.170 -0.002 0.000 0.251 50 I C 2.127 178.253 176.117 0.015 0.000 1.129 50 I CA 1.756 63.136 61.300 0.133 0.000 1.402 50 I CB -0.786 37.342 38.000 0.212 0.000 1.069 50 I HN 0.256 nan 8.210 nan 0.000 0.424 51 T N 1.115 115.688 114.554 0.032 0.000 2.732 51 T HA -0.101 4.248 4.350 -0.002 0.000 0.261 51 T C 1.968 176.657 174.700 -0.020 0.000 1.040 51 T CA 1.031 63.144 62.100 0.022 0.000 1.145 51 T CB -0.453 68.439 68.868 0.040 0.000 0.866 51 T HN 0.223 nan 8.240 nan 0.000 0.427 52 L N 0.392 121.576 121.223 -0.065 0.000 2.089 52 L HA -0.137 4.202 4.340 -0.002 0.000 0.213 52 L C 2.454 179.242 176.870 -0.137 0.000 1.079 52 L CA 1.337 56.117 54.840 -0.100 0.000 0.758 52 L CB -0.607 41.368 42.059 -0.140 0.000 0.891 52 L HN 0.307 nan 8.230 nan 0.000 0.433 53 I N -1.203 119.229 120.570 -0.231 0.000 2.333 53 I HA -0.199 3.970 4.170 -0.002 0.000 0.246 53 I C 2.418 178.524 176.117 -0.019 0.000 1.106 53 I CA 1.304 62.494 61.300 -0.184 0.000 1.411 53 I CB -0.495 37.322 38.000 -0.305 0.000 1.082 53 I HN 0.233 nan 8.210 nan 0.000 0.420 54 T N 0.647 115.203 114.554 0.003 0.000 2.788 54 T HA -0.102 4.247 4.350 -0.002 0.000 0.268 54 T C 1.924 176.724 174.700 0.166 0.000 1.044 54 T CA 1.369 63.530 62.100 0.102 0.000 1.139 54 T CB -0.721 68.197 68.868 0.084 0.000 0.867 54 T HN 0.549 nan 8.240 nan 0.000 0.454 55 G N 1.757 110.613 108.800 0.092 0.000 2.453 55 G HA2 -0.160 3.799 3.960 -0.002 0.000 0.215 55 G HA3 -0.160 3.799 3.960 -0.002 0.000 0.215 55 G C 1.508 176.467 174.900 0.099 0.000 1.201 55 G CA 0.893 46.046 45.100 0.087 0.000 0.784 55 G HN 0.445 nan 8.290 nan 0.000 0.545 56 L N -0.655 120.612 121.223 0.073 0.000 2.081 56 L HA -0.089 4.250 4.340 -0.002 0.000 0.212 56 L C 2.512 179.463 176.870 0.134 0.000 1.080 56 L CA 2.083 56.969 54.840 0.077 0.000 0.754 56 L CB -0.577 41.507 42.059 0.041 0.000 0.893 56 L HN 0.373 nan 8.230 nan 0.000 0.433 57 Y N -0.433 119.889 120.300 0.036 0.000 2.092 57 Y HA -0.211 4.338 4.550 -0.002 0.000 0.282 57 Y C 2.241 178.201 175.900 0.099 0.000 1.126 57 Y CA 2.042 60.173 58.100 0.052 0.000 1.111 57 Y CB -0.443 38.037 38.460 0.034 0.000 0.987 57 Y HN 0.123 nan 8.280 nan 0.000 0.489 58 L N -0.676 120.654 121.223 0.178 0.000 2.021 58 L HA -0.327 4.012 4.340 -0.002 0.000 0.215 58 L C 2.381 179.381 176.870 0.216 0.000 1.074 58 L CA 1.730 56.699 54.840 0.215 0.000 0.760 58 L CB -1.091 41.141 42.059 0.288 0.000 0.889 58 L HN 0.202 nan 8.230 nan 0.000 0.433 59 V N 0.012 120.014 119.914 0.147 0.000 2.287 59 V HA -0.321 3.798 4.120 -0.002 0.000 0.248 59 V C 2.754 178.913 176.094 0.109 0.000 1.053 59 V CA 2.511 64.885 62.300 0.124 0.000 1.027 59 V CB -1.074 30.792 31.823 0.073 0.000 0.646 59 V HN 0.725 nan 8.190 nan 0.000 0.447 60 T N -1.747 112.847 114.554 0.067 0.000 2.788 60 T HA -0.229 4.120 4.350 -0.002 0.000 0.268 60 T C 1.606 176.393 174.700 0.145 0.000 1.044 60 T CA 2.010 64.155 62.100 0.075 0.000 1.139 60 T CB -0.805 68.128 68.868 0.109 0.000 0.867 60 T HN 0.523 nan 8.240 nan 0.000 0.454 61 N N 1.784 120.483 118.700 -0.000 0.000 2.223 61 N HA 0.091 4.830 4.740 -0.002 0.000 0.185 61 N C 2.151 177.726 175.510 0.109 0.000 1.016 61 N CA 1.063 54.037 53.050 -0.126 0.000 0.863 61 N CB -0.356 37.672 38.487 -0.766 0.000 0.983 61 N HN 0.595 nan 8.380 nan 0.000 0.429 62 A N 0.418 123.451 122.820 0.356 0.000 1.969 62 A HA -0.024 4.294 4.320 -0.002 0.000 0.218 62 A C 2.024 179.820 177.584 0.353 0.000 1.169 62 A CA 0.875 53.253 52.037 0.569 0.000 0.635 62 A CB -0.447 18.835 19.000 0.470 0.000 0.810 62 A HN 0.188 nan 8.150 nan 0.000 0.445 63 L N -2.366 118.948 121.223 0.151 0.000 2.109 63 L HA -0.050 4.289 4.340 -0.002 0.000 0.207 63 L C 2.253 179.070 176.870 -0.088 0.000 1.086 63 L CA 0.832 55.663 54.840 -0.014 0.000 0.760 63 L CB -0.431 41.535 42.059 -0.155 0.000 0.910 63 L HN 0.326 nan 8.230 nan 0.000 0.437 64 F N 0.109 120.068 119.950 0.015 0.000 2.325 64 F HA -0.088 4.438 4.527 -0.002 0.000 0.299 64 F C 2.489 178.325 175.800 0.059 0.000 1.090 64 F CA 0.950 58.916 58.000 -0.058 0.000 1.392 64 F CB -0.546 38.450 39.000 -0.007 0.000 1.053 64 F HN -0.009 nan 8.300 nan 0.000 0.521 65 A N -0.315 122.709 122.820 0.340 0.000 1.968 65 A HA -0.054 4.265 4.320 -0.002 0.000 0.217 65 A C 2.173 179.920 177.584 0.271 0.000 1.169 65 A CA 1.034 53.254 52.037 0.305 0.000 0.638 65 A CB -0.831 18.180 19.000 0.019 0.000 0.812 65 A HN 0.372 nan 8.150 nan 0.000 0.446 66 L N -1.025 120.343 121.223 0.241 0.000 2.240 66 L HA -0.082 4.257 4.340 -0.002 0.000 0.211 66 L C 2.980 179.889 176.870 0.065 0.000 1.106 66 L CA 0.672 55.615 54.840 0.171 0.000 0.793 66 L CB -0.464 41.671 42.059 0.127 0.000 0.927 66 L HN 0.451 nan 8.230 nan 0.000 0.446 67 A N -0.096 122.715 122.820 -0.015 0.000 1.832 67 A HA -0.224 4.095 4.320 -0.002 0.000 0.214 67 A C 1.993 179.539 177.584 -0.062 0.000 1.200 67 A CA 1.371 53.340 52.037 -0.113 0.000 0.610 67 A CB -0.951 17.890 19.000 -0.264 0.000 0.842 67 A HN 0.298 nan 8.150 nan 0.000 0.444 68 Y N -0.448 119.914 120.300 0.105 0.000 2.151 68 Y HA -0.203 4.346 4.550 -0.002 0.000 0.284 68 Y C 2.207 178.115 175.900 0.013 0.000 1.166 68 Y CA 1.278 59.408 58.100 0.050 0.000 1.163 68 Y CB -0.758 37.719 38.460 0.027 0.000 0.974 68 Y HN 0.196 nan 8.280 nan 0.000 0.511 69 L N -0.365 120.966 121.223 0.181 0.000 2.083 69 L HA -0.148 4.191 4.340 -0.002 0.000 0.209 69 L C 2.352 179.267 176.870 0.074 0.000 1.083 69 L CA 1.779 56.687 54.840 0.114 0.000 0.752 69 L CB -1.340 40.800 42.059 0.136 0.000 0.899 69 L HN 0.212 nan 8.230 nan 0.000 0.433 70 A N -2.631 120.225 122.820 0.059 0.000 2.235 70 A HA -0.085 4.234 4.320 -0.002 0.000 0.208 70 A C 2.023 179.621 177.584 0.025 0.000 1.172 70 A CA 0.942 52.997 52.037 0.030 0.000 0.786 70 A CB -0.843 18.162 19.000 0.009 0.000 0.804 70 A HN 0.533 nan 8.150 nan 0.000 0.479 71 C N -1.400 117.922 119.300 0.038 0.000 2.906 71 C HA 0.544 5.003 4.460 -0.002 0.000 0.274 71 C C 1.577 176.585 174.990 0.029 0.000 1.257 71 C CA 0.012 59.051 59.018 0.034 0.000 1.695 71 C CB -1.316 26.454 27.740 0.051 0.000 1.958 71 C HN 1.035 nan 8.230 nan 0.000 0.619 72 G N 1.176 109.994 108.800 0.030 0.000 2.548 72 G HA2 -0.133 3.826 3.960 -0.002 0.000 0.208 72 G HA3 -0.133 3.826 3.960 -0.002 0.000 0.208 72 G C -1.183 173.725 174.900 0.015 0.000 1.308 72 G CA -0.471 44.641 45.100 0.021 0.000 0.924 72 G HN 0.216 nan 8.290 nan 0.000 0.540 73 D N 1.617 122.019 120.400 0.002 0.000 2.597 73 D HA 0.233 4.872 4.640 -0.002 0.000 0.228 73 D C 1.920 178.201 176.300 -0.032 0.000 1.120 73 D CA 0.730 54.720 54.000 -0.016 0.000 1.083 73 D CB 0.199 40.990 40.800 -0.015 0.000 1.116 73 D HN 0.891 nan 8.370 nan 0.000 0.487 74 V N -1.390 118.503 119.914 -0.035 0.000 3.608 74 V HA 0.169 4.288 4.120 -0.002 0.000 0.269 74 V C 0.909 176.916 176.094 -0.145 0.000 1.245 74 V CA 0.095 62.369 62.300 -0.043 0.000 1.138 74 V CB -0.462 31.377 31.823 0.027 0.000 0.841 74 V HN 0.083 nan 8.190 nan 0.000 0.451 75 I N 1.092 121.519 120.570 -0.237 0.000 2.412 75 I HA 0.433 4.602 4.170 -0.002 0.000 0.296 75 I C 0.152 176.129 176.117 -0.233 0.000 0.987 75 I CA -0.328 60.724 61.300 -0.415 0.000 1.180 75 I CB 1.806 39.375 38.000 -0.719 0.000 1.340 75 I HN 0.126 nan 8.210 nan 0.000 0.455 76 E N 5.310 125.399 120.200 -0.184 0.000 2.301 76 E HA 0.186 4.535 4.350 -0.002 0.000 0.275 76 E C -0.128 176.434 176.600 -0.063 0.000 1.030 76 E CA -0.251 56.096 56.400 -0.088 0.000 0.852 76 E CB 0.509 30.180 29.700 -0.047 0.000 1.060 76 E HN 0.623 nan 8.360 nan 0.000 0.401 77 N N 0.533 119.212 118.700 -0.035 0.000 2.741 77 N HA -0.207 4.532 4.740 -0.002 0.000 0.251 77 N C -1.404 174.100 175.510 -0.010 0.000 1.112 77 N CA 1.165 54.207 53.050 -0.013 0.000 0.750 77 N CB -1.349 37.140 38.487 0.004 0.000 1.119 77 N HN 0.467 nan 8.380 nan 0.000 0.561 78 A N 0.344 123.142 122.820 -0.037 0.000 2.318 78 A HA 0.646 4.965 4.320 -0.002 0.000 0.324 78 A C 0.453 178.028 177.584 -0.015 0.000 1.170 78 A CA -0.599 51.422 52.037 -0.027 0.000 0.810 78 A CB 1.076 20.025 19.000 -0.084 0.000 1.198 78 A HN 0.208 nan 8.150 nan 0.000 0.484 79 R N 2.020 122.527 120.500 0.011 0.000 2.623 79 R HA 0.239 4.578 4.340 -0.002 0.000 0.271 79 R C -2.424 173.883 176.300 0.013 0.000 1.043 79 R CA -1.078 55.031 56.100 0.016 0.000 1.083 79 R CB -0.069 30.250 30.300 0.031 0.000 0.974 79 R HN 0.437 nan 8.270 nan 0.000 0.436 80 P HA -0.044 nan 4.420 nan 0.000 0.263 80 P C 0.684 178.000 177.300 0.026 0.000 1.195 80 P CA 0.899 64.006 63.100 0.012 0.000 0.762 80 P CB 0.707 32.413 31.700 0.010 0.000 0.799 81 G N 2.495 111.315 108.800 0.033 0.000 2.328 81 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.256 81 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.256 81 G C 0.667 175.616 174.900 0.081 0.000 1.014 81 G CA 0.349 45.480 45.100 0.053 0.000 0.620 81 G HN 0.765 nan 8.290 nan 0.000 0.530 82 S N 0.665 116.408 115.700 0.071 0.000 2.589 82 S HA 0.309 4.778 4.470 -0.002 0.000 0.306 82 S C 1.242 175.914 174.600 0.119 0.000 1.221 82 S CA 0.569 58.826 58.200 0.094 0.000 1.159 82 S CB -0.327 62.915 63.200 0.070 0.000 0.990 82 S HN 0.941 nan 8.310 nan 0.000 0.514 83 F N 5.153 125.119 119.950 0.026 0.000 2.134 83 F HA -0.117 4.409 4.527 -0.002 0.000 0.299 83 F C 2.359 178.179 175.800 0.034 0.000 1.097 83 F CA 2.153 60.173 58.000 0.035 0.000 1.264 83 F CB -0.948 38.054 39.000 0.003 0.000 1.001 83 F HN 0.695 nan 8.300 nan 0.000 0.479 84 T N -2.377 112.169 114.554 -0.014 0.000 2.881 84 T HA -0.175 4.174 4.350 -0.002 0.000 0.270 84 T C 1.574 176.181 174.700 -0.155 0.000 1.068 84 T CA 1.361 63.339 62.100 -0.203 0.000 1.131 84 T CB -0.547 68.331 68.868 0.016 0.000 0.871 84 T HN 0.279 nan 8.240 nan 0.000 0.479 85 D N 1.474 121.870 120.400 -0.006 0.000 2.234 85 D HA 0.167 4.806 4.640 -0.002 0.000 0.205 85 D C 2.246 178.574 176.300 0.046 0.000 0.962 85 D CA 1.047 55.101 54.000 0.090 0.000 0.855 85 D CB -0.167 40.670 40.800 0.062 0.000 0.951 85 D HN 0.557 nan 8.370 nan 0.000 0.500 86 A N -0.464 122.317 122.820 -0.064 0.000 2.081 86 A HA 0.018 4.337 4.320 -0.002 0.000 0.214 86 A C 1.847 179.412 177.584 -0.031 0.000 1.158 86 A CA -0.004 52.016 52.037 -0.029 0.000 0.724 86 A CB -0.486 18.515 19.000 0.001 0.000 0.826 86 A HN 0.152 nan 8.150 nan 0.000 0.463 87 F N 0.151 119.816 119.950 -0.475 0.000 2.051 87 F HA -0.135 4.391 4.527 -0.002 0.000 0.296 87 F C 1.892 177.531 175.800 -0.269 0.000 1.122 87 F CA 1.931 59.606 58.000 -0.540 0.000 1.201 87 F CB -0.407 38.019 39.000 -0.957 0.000 0.978 87 F HN 0.239 nan 8.300 nan 0.000 0.472 88 F N -0.186 119.813 119.950 0.080 0.000 2.069 88 F HA -0.200 4.325 4.527 -0.002 0.000 0.298 88 F C 2.346 178.127 175.800 -0.033 0.000 1.113 88 F CA 1.575 59.600 58.000 0.041 0.000 1.214 88 F CB -1.749 37.323 39.000 0.119 0.000 0.978 88 F HN 0.105 nan 8.300 nan 0.000 0.474 89 F N 0.760 120.735 119.950 0.041 0.000 2.045 89 F HA -0.369 4.157 4.527 -0.002 0.000 0.297 89 F C 2.843 178.524 175.800 -0.198 0.000 1.114 89 F CA 2.279 60.219 58.000 -0.100 0.000 1.207 89 F CB -1.046 37.839 39.000 -0.191 0.000 0.964 89 F HN 0.005 nan 8.300 nan 0.000 0.486 90 S N -0.287 115.303 115.700 -0.184 0.000 2.383 90 S HA -0.189 4.280 4.470 -0.002 0.000 0.229 90 S C 2.097 176.466 174.600 -0.384 0.000 1.030 90 S CA 1.648 59.691 58.200 -0.261 0.000 1.002 90 S CB -0.978 62.245 63.200 0.037 0.000 0.829 90 S HN 0.281 nan 8.310 nan 0.000 0.467 91 V N 3.209 122.884 119.914 -0.399 0.000 2.231 91 V HA -0.251 3.868 4.120 -0.002 0.000 0.248 91 V C 2.639 178.605 176.094 -0.214 0.000 1.054 91 V CA 2.411 64.523 62.300 -0.313 0.000 1.015 91 V CB -0.970 30.737 31.823 -0.194 0.000 0.638 91 V HN 0.822 nan 8.190 nan 0.000 0.444 92 Q N -1.146 118.519 119.800 -0.224 0.000 2.515 92 Q HA -0.078 4.261 4.340 -0.002 0.000 0.212 92 Q C 1.587 177.370 176.000 -0.363 0.000 0.970 92 Q CA 1.390 57.037 55.803 -0.260 0.000 0.941 92 Q CB -0.239 28.362 28.738 -0.229 0.000 0.998 92 Q HN 0.582 nan 8.270 nan 0.000 0.518 93 T N 0.457 114.742 114.554 -0.449 0.000 3.044 93 T HA 0.087 4.436 4.350 -0.002 0.000 0.237 93 T C 1.632 176.142 174.700 -0.317 0.000 1.001 93 T CA 0.225 62.042 62.100 -0.472 0.000 1.160 93 T CB -0.040 68.415 68.868 -0.687 0.000 0.889 93 T HN 0.188 nan 8.240 nan 0.000 0.442 94 M N 1.341 120.757 119.600 -0.307 0.000 2.108 94 M HA -0.058 4.421 4.480 -0.002 0.000 0.261 94 M C 2.181 178.408 176.300 -0.120 0.000 1.066 94 M CA 1.547 56.714 55.300 -0.222 0.000 1.107 94 M CB -0.274 32.194 32.600 -0.219 0.000 1.356 94 M HN 0.287 nan 8.290 nan 0.000 0.406 95 A N -0.271 122.486 122.820 -0.104 0.000 2.238 95 A HA 0.011 4.330 4.320 -0.002 0.000 0.208 95 A C 1.122 178.635 177.584 -0.119 0.000 1.177 95 A CA 1.319 53.319 52.037 -0.062 0.000 0.804 95 A CB -1.015 17.975 19.000 -0.016 0.000 0.823 95 A HN 0.758 nan 8.150 nan 0.000 0.482 96 T N -2.826 111.630 114.554 -0.163 0.000 4.093 96 T HA -0.280 4.069 4.350 -0.002 0.000 0.334 96 T C 0.890 175.469 174.700 -0.201 0.000 0.773 96 T CA 1.503 63.500 62.100 -0.172 0.000 1.900 96 T CB -2.876 65.918 68.868 -0.123 0.000 1.911 96 T HN 0.528 nan 8.240 nan 0.000 0.844 97 I N 0.958 121.370 120.570 -0.265 0.000 2.179 97 I HA 0.179 4.348 4.170 -0.002 0.000 0.242 97 I C 2.570 178.436 176.117 -0.418 0.000 1.088 97 I CA 1.270 62.344 61.300 -0.377 0.000 1.357 97 I CB -0.957 36.712 38.000 -0.551 0.000 1.051 97 I HN 0.819 nan 8.210 nan 0.000 0.409 98 G N -0.275 108.290 108.800 -0.391 0.000 2.160 98 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.244 98 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.244 98 G C 0.515 175.331 174.900 -0.140 0.000 1.022 98 G CA 0.340 45.297 45.100 -0.238 0.000 0.741 98 G HN 0.437 nan 8.290 nan 0.000 0.508 99 Y N -0.501 119.770 120.300 -0.049 0.000 2.096 99 Y HA -0.067 4.482 4.550 -0.002 0.000 0.276 99 Y C 2.843 178.733 175.900 -0.018 0.000 1.209 99 Y CA 1.960 60.042 58.100 -0.030 0.000 1.137 99 Y CB -0.107 38.337 38.460 -0.026 0.000 0.956 99 Y HN 1.245 nan 8.280 nan 0.000 0.506 100 G N -1.113 107.776 108.800 0.149 0.000 2.259 100 G HA2 -0.377 3.582 3.960 -0.002 0.000 0.217 100 G HA3 -0.377 3.582 3.960 -0.002 0.000 0.217 100 G C 1.020 175.979 174.900 0.099 0.000 1.001 100 G CA 0.508 45.666 45.100 0.096 0.000 0.627 100 G HN 0.334 nan 8.290 nan 0.000 0.501 101 K N 0.475 120.943 120.400 0.114 0.000 2.063 101 K HA 0.117 4.436 4.320 -0.002 0.000 0.208 101 K C 0.841 177.492 176.600 0.086 0.000 1.048 101 K CA 1.339 57.671 56.287 0.075 0.000 0.928 101 K CB -0.315 32.211 32.500 0.043 0.000 0.713 101 K HN 0.416 nan 8.250 nan 0.000 0.442 102 L N 2.673 123.984 121.223 0.146 0.000 2.283 102 L HA 0.403 4.741 4.340 -0.002 0.000 0.281 102 L C -0.278 176.747 176.870 0.257 0.000 1.033 102 L CA -0.531 54.406 54.840 0.163 0.000 0.848 102 L CB 0.745 42.942 42.059 0.230 0.000 1.226 102 L HN 0.126 nan 8.230 nan 0.000 0.429 103 I N 0.727 121.371 120.570 0.125 0.000 2.793 103 I HA 0.744 4.913 4.170 -0.002 0.000 0.313 103 I C -2.271 173.871 176.117 0.042 0.000 0.998 103 I CA -2.382 59.012 61.300 0.157 0.000 1.140 103 I CB 1.201 39.250 38.000 0.080 0.000 1.327 103 I HN 0.267 nan 8.210 nan 0.000 0.491 104 P HA 0.425 nan 4.420 nan 0.000 0.276 104 P C -0.893 176.405 177.300 -0.003 0.000 1.244 104 P CA -0.181 62.922 63.100 0.005 0.000 0.801 104 P CB 0.889 32.674 31.700 0.142 0.000 1.006 105 I N 0.111 120.671 120.570 -0.016 0.000 2.466 105 I HA 0.594 4.763 4.170 -0.002 0.000 0.289 105 I C 0.776 176.904 176.117 0.018 0.000 1.026 105 I CA -0.453 60.846 61.300 -0.003 0.000 1.078 105 I CB 1.437 39.424 38.000 -0.022 0.000 1.249 105 I HN 0.668 nan 8.210 nan 0.000 0.429 106 G N 7.403 116.217 108.800 0.022 0.000 2.632 106 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.224 106 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.224 106 G C -2.403 172.520 174.900 0.038 0.000 1.341 106 G CA -0.113 45.003 45.100 0.027 0.000 0.880 106 G HN 0.490 nan 8.290 nan 0.000 0.566 107 P HA 0.207 nan 4.420 nan 0.000 0.232 107 P C 2.253 179.585 177.300 0.052 0.000 1.170 107 P CA 0.786 63.910 63.100 0.040 0.000 0.824 107 P CB 0.164 31.882 31.700 0.029 0.000 0.896 108 L N 0.110 121.365 121.223 0.054 0.000 1.973 108 L HA -0.100 4.239 4.340 -0.002 0.000 0.208 108 L C 2.783 179.719 176.870 0.109 0.000 1.073 108 L CA 1.855 56.733 54.840 0.064 0.000 0.746 108 L CB -1.548 40.542 42.059 0.052 0.000 0.891 108 L HN -0.087 nan 8.230 nan 0.000 0.433 109 A N 0.081 122.988 122.820 0.144 0.000 1.865 109 A HA -0.244 4.075 4.320 -0.002 0.000 0.217 109 A C 2.010 179.746 177.584 0.253 0.000 1.191 109 A CA 2.008 54.204 52.037 0.265 0.000 0.623 109 A CB -0.855 18.255 19.000 0.183 0.000 0.826 109 A HN 0.485 nan 8.150 nan 0.000 0.444 110 N N -0.700 118.092 118.700 0.153 0.000 2.651 110 N HA -0.082 4.657 4.740 -0.002 0.000 0.193 110 N C 0.815 176.388 175.510 0.104 0.000 1.149 110 N CA 1.496 54.619 53.050 0.122 0.000 0.933 110 N CB -0.097 38.437 38.487 0.078 0.000 0.974 110 N HN 0.565 nan 8.380 nan 0.000 0.448 111 T N -0.319 114.300 114.554 0.109 0.000 2.990 111 T HA 0.227 4.575 4.350 -0.002 0.000 0.249 111 T C 1.950 176.707 174.700 0.095 0.000 1.039 111 T CA -0.183 61.966 62.100 0.082 0.000 1.036 111 T CB 0.614 69.517 68.868 0.059 0.000 0.994 111 T HN 0.088 nan 8.240 nan 0.000 0.489 112 L N 0.794 122.095 121.223 0.131 0.000 2.341 112 L HA 0.084 4.423 4.340 -0.002 0.000 0.214 112 L C 2.366 179.332 176.870 0.161 0.000 1.115 112 L CA 0.445 55.359 54.840 0.123 0.000 0.820 112 L CB -0.348 41.674 42.059 -0.062 0.000 0.944 112 L HN 0.121 nan 8.230 nan 0.000 0.452 113 V N -0.517 119.543 119.914 0.243 0.000 2.453 113 V HA -0.224 3.895 4.120 -0.002 0.000 0.247 113 V C 2.494 178.603 176.094 0.025 0.000 1.048 113 V CA 2.126 64.512 62.300 0.144 0.000 1.049 113 V CB -0.430 31.483 31.823 0.150 0.000 0.672 113 V HN 0.449 nan 8.190 nan 0.000 0.457 114 T N 0.294 114.875 114.554 0.044 0.000 2.737 114 T HA -0.055 4.294 4.350 -0.002 0.000 0.265 114 T C 1.897 176.601 174.700 0.007 0.000 1.038 114 T CA 1.322 63.433 62.100 0.017 0.000 1.144 114 T CB -0.199 68.687 68.868 0.029 0.000 0.866 114 T HN 0.246 nan 8.240 nan 0.000 0.434 115 L N 0.710 121.954 121.223 0.035 0.000 2.027 115 L HA -0.048 4.291 4.340 -0.002 0.000 0.206 115 L C 2.814 179.689 176.870 0.008 0.000 1.074 115 L CA 1.436 56.311 54.840 0.058 0.000 0.745 115 L CB -0.574 41.563 42.059 0.129 0.000 0.898 115 L HN 0.342 nan 8.230 nan 0.000 0.433 116 E N 0.216 120.326 120.200 -0.151 0.000 2.153 116 E HA -0.226 4.122 4.350 -0.002 0.000 0.194 116 E C 2.137 178.548 176.600 -0.315 0.000 0.988 116 E CA 1.109 57.157 56.400 -0.587 0.000 0.811 116 E CB 0.121 29.149 29.700 -1.120 0.000 0.746 116 E HN 0.471 nan 8.360 nan 0.000 0.466 117 A N 0.751 123.463 122.820 -0.181 0.000 1.929 117 A HA -0.135 4.183 4.320 -0.002 0.000 0.216 117 A C 2.044 179.587 177.584 -0.068 0.000 1.176 117 A CA 0.712 52.676 52.037 -0.122 0.000 0.628 117 A CB -0.428 18.518 19.000 -0.091 0.000 0.816 117 A HN 0.293 nan 8.150 nan 0.000 0.444 118 L N 0.035 121.235 121.223 -0.038 0.000 2.012 118 L HA -0.191 4.148 4.340 -0.002 0.000 0.210 118 L C 2.513 179.388 176.870 0.007 0.000 1.073 118 L CA 2.039 56.875 54.840 -0.006 0.000 0.748 118 L CB -0.969 41.098 42.059 0.015 0.000 0.891 118 L HN 0.504 nan 8.230 nan 0.000 0.431 119 C N -0.515 118.796 119.300 0.018 0.000 2.429 119 C HA -0.086 4.373 4.460 -0.002 0.000 0.277 119 C C 2.799 177.807 174.990 0.031 0.000 1.262 119 C CA 0.539 59.588 59.018 0.053 0.000 1.733 119 C CB -1.988 25.831 27.740 0.133 0.000 2.010 119 C HN 0.744 nan 8.230 nan 0.000 0.483 120 G N 0.702 109.492 108.800 -0.016 0.000 2.513 120 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.219 120 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.219 120 G C 1.942 176.848 174.900 0.010 0.000 1.160 120 G CA 2.784 47.883 45.100 -0.002 0.000 0.767 120 G HN 0.537 nan 8.290 nan 0.000 0.571 121 M N 0.702 120.301 119.600 -0.001 0.000 2.091 121 M HA 0.258 4.737 4.480 -0.002 0.000 0.259 121 M C 2.789 179.101 176.300 0.021 0.000 1.076 121 M CA 1.908 57.211 55.300 0.005 0.000 1.111 121 M CB -1.631 30.968 32.600 -0.001 0.000 1.291 121 M HN 0.210 nan 8.290 nan 0.000 0.417 122 L N 0.285 121.523 121.223 0.025 0.000 2.064 122 L HA -0.228 4.111 4.340 -0.002 0.000 0.216 122 L C 2.876 179.773 176.870 0.046 0.000 1.077 122 L CA 1.768 56.629 54.840 0.035 0.000 0.766 122 L CB -1.715 40.366 42.059 0.037 0.000 0.890 122 L HN 0.696 nan 8.230 nan 0.000 0.435 123 G N 0.335 109.167 108.800 0.053 0.000 2.511 123 G HA2 -0.321 3.638 3.960 -0.002 0.000 0.216 123 G HA3 -0.321 3.638 3.960 -0.002 0.000 0.216 123 G C 1.531 176.467 174.900 0.059 0.000 1.218 123 G CA 0.999 46.140 45.100 0.067 0.000 0.788 123 G HN 0.253 nan 8.290 nan 0.000 0.560 124 L N 1.560 122.811 121.223 0.046 0.000 2.013 124 L HA -0.032 4.307 4.340 -0.002 0.000 0.212 124 L C 3.114 180.013 176.870 0.049 0.000 1.073 124 L CA 2.467 57.329 54.840 0.037 0.000 0.753 124 L CB -0.891 41.179 42.059 0.019 0.000 0.890 124 L HN 0.289 nan 8.230 nan 0.000 0.432 125 A N -1.009 121.838 122.820 0.045 0.000 1.851 125 A HA -0.203 4.116 4.320 -0.002 0.000 0.216 125 A C 2.255 179.885 177.584 0.076 0.000 1.195 125 A CA 2.535 54.602 52.037 0.050 0.000 0.622 125 A CB -1.350 17.672 19.000 0.037 0.000 0.831 125 A HN 0.324 nan 8.150 nan 0.000 0.444 126 V N 0.072 120.035 119.914 0.080 0.000 2.278 126 V HA -0.344 3.774 4.120 -0.002 0.000 0.251 126 V C 3.056 179.236 176.094 0.143 0.000 1.062 126 V CA 2.339 64.704 62.300 0.109 0.000 1.038 126 V CB -1.561 30.316 31.823 0.090 0.000 0.646 126 V HN 0.681 nan 8.190 nan 0.000 0.447 127 A N 0.112 123.005 122.820 0.122 0.000 1.859 127 A HA -0.228 4.091 4.320 -0.002 0.000 0.217 127 A C 2.467 180.173 177.584 0.204 0.000 1.198 127 A CA 2.785 54.917 52.037 0.158 0.000 0.629 127 A CB -1.115 17.945 19.000 0.100 0.000 0.830 127 A HN 0.656 nan 8.150 nan 0.000 0.446 128 A N -0.829 122.079 122.820 0.146 0.000 1.908 128 A HA -0.097 4.221 4.320 -0.002 0.000 0.218 128 A C 2.446 180.147 177.584 0.194 0.000 1.181 128 A CA 2.216 54.342 52.037 0.150 0.000 0.627 128 A CB -1.012 18.045 19.000 0.095 0.000 0.818 128 A HN 0.486 nan 8.150 nan 0.000 0.445 129 S N 0.016 115.821 115.700 0.174 0.000 2.359 129 S HA -0.196 4.273 4.470 -0.002 0.000 0.222 129 S C 1.862 176.619 174.600 0.261 0.000 1.038 129 S CA 1.774 60.094 58.200 0.201 0.000 1.051 129 S CB -0.611 62.698 63.200 0.180 0.000 0.944 129 S HN 0.527 nan 8.310 nan 0.000 0.433 130 L N 0.800 122.172 121.223 0.249 0.000 1.989 130 L HA -0.147 4.192 4.340 -0.002 0.000 0.211 130 L C 2.294 179.212 176.870 0.079 0.000 1.071 130 L CA 1.276 56.230 54.840 0.190 0.000 0.749 130 L CB -0.780 41.488 42.059 0.348 0.000 0.890 130 L HN 0.273 nan 8.230 nan 0.000 0.431 131 I N -1.157 119.529 120.570 0.193 0.000 2.194 131 I HA -0.375 3.794 4.170 -0.002 0.000 0.246 131 I C 2.588 178.839 176.117 0.223 0.000 1.093 131 I CA 1.784 63.194 61.300 0.183 0.000 1.355 131 I CB -0.474 37.661 38.000 0.225 0.000 1.046 131 I HN 0.190 nan 8.210 nan 0.000 0.413 132 Y N 1.419 121.797 120.300 0.130 0.000 2.200 132 Y HA -0.225 4.324 4.550 -0.002 0.000 0.290 132 Y C 2.473 178.468 175.900 0.158 0.000 1.137 132 Y CA 1.348 59.542 58.100 0.157 0.000 1.163 132 Y CB -0.324 38.209 38.460 0.122 0.000 0.988 132 Y HN 0.104 nan 8.280 nan 0.000 0.518 133 A N 1.300 124.249 122.820 0.216 0.000 1.845 133 A HA -0.210 4.109 4.320 -0.002 0.000 0.215 133 A C 2.275 179.817 177.584 -0.070 0.000 1.195 133 A CA 2.063 54.155 52.037 0.092 0.000 0.616 133 A CB -0.706 18.380 19.000 0.142 0.000 0.832 133 A HN 0.564 nan 8.150 nan 0.000 0.443 134 R N -2.160 118.253 120.500 -0.144 0.000 2.120 134 R HA -0.089 4.250 4.340 -0.002 0.000 0.234 134 R C 1.921 178.236 176.300 0.026 0.000 1.123 134 R CA 1.478 57.428 56.100 -0.250 0.000 0.975 134 R CB -0.467 29.399 30.300 -0.724 0.000 0.866 134 R HN 0.542 nan 8.270 nan 0.000 0.446 135 F N 1.485 121.441 119.950 0.011 0.000 2.270 135 F HA -0.029 4.497 4.527 -0.002 0.000 0.295 135 F C 1.672 177.430 175.800 -0.070 0.000 1.087 135 F CA 1.020 59.088 58.000 0.113 0.000 1.365 135 F CB 0.049 39.113 39.000 0.107 0.000 1.056 135 F HN -0.179 nan 8.300 nan 0.000 0.506 136 T N 3.425 117.879 114.554 -0.166 0.000 4.309 136 T HA 0.154 4.503 4.350 -0.002 0.000 0.242 136 T C -0.196 174.372 174.700 -0.219 0.000 1.142 136 T CA -0.452 61.473 62.100 -0.292 0.000 1.042 136 T CB -0.955 67.532 68.868 -0.636 0.000 1.366 136 T HN -0.068 nan 8.240 nan 0.000 0.942 137 R N 3.835 124.204 120.500 -0.218 0.000 2.320 137 R HA 0.416 4.755 4.340 -0.002 0.000 0.319 137 R C -2.695 173.435 176.300 -0.284 0.000 0.969 137 R CA -1.916 54.060 56.100 -0.207 0.000 0.857 137 R CB 1.235 31.437 30.300 -0.163 0.000 1.160 137 R HN 0.432 nan 8.270 nan 0.000 0.491 138 P HA 0.282 nan 4.420 nan 0.000 0.281 138 P C -0.567 176.304 177.300 -0.715 0.000 1.249 138 P CA -0.373 62.171 63.100 -0.928 0.000 0.810 138 P CB 1.123 31.951 31.700 -1.452 0.000 1.008 139 T N -1.889 112.258 114.554 -0.680 0.000 2.812 139 T HA 0.693 5.042 4.350 -0.002 0.000 0.282 139 T C 0.032 174.591 174.700 -0.236 0.000 0.990 139 T CA -0.891 61.019 62.100 -0.317 0.000 0.960 139 T CB 1.082 69.867 68.868 -0.138 0.000 0.948 139 T HN 0.516 nan 8.240 nan 0.000 0.438 140 A N 2.074 124.839 122.820 -0.091 0.000 2.561 140 A HA 0.518 4.836 4.320 -0.002 0.000 0.234 140 A C 1.362 178.990 177.584 0.073 0.000 1.055 140 A CA -0.019 52.074 52.037 0.094 0.000 0.756 140 A CB -0.385 18.719 19.000 0.174 0.000 0.986 140 A HN 1.368 nan 8.150 nan 0.000 0.505 141 G N 1.710 110.601 108.800 0.152 0.000 3.496 141 G HA2 0.411 4.370 3.960 -0.002 0.000 0.273 141 G HA3 0.411 4.370 3.960 -0.002 0.000 0.273 141 G C 0.068 174.934 174.900 -0.057 0.000 1.279 141 G CA -0.080 45.054 45.100 0.056 0.000 1.041 141 G HN 0.587 nan 8.290 nan 0.000 0.539 142 V N 0.857 120.690 119.914 -0.135 0.000 2.583 142 V HA 0.353 4.472 4.120 -0.002 0.000 0.287 142 V C -0.026 175.828 176.094 -0.399 0.000 1.051 142 V CA -0.685 61.404 62.300 -0.352 0.000 1.010 142 V CB 1.648 33.056 31.823 -0.692 0.000 0.988 142 V HN 0.272 nan 8.190 nan 0.000 0.478 143 L N 5.914 126.857 121.223 -0.467 0.000 2.305 143 L HA 0.617 4.956 4.340 -0.002 0.000 0.284 143 L C -0.805 175.794 176.870 -0.452 0.000 1.013 143 L CA 0.179 54.778 54.840 -0.402 0.000 0.819 143 L CB 0.948 42.742 42.059 -0.442 0.000 1.227 143 L HN 0.431 nan 8.230 nan 0.000 0.417 144 F N 2.596 122.443 119.950 -0.171 0.000 2.394 144 F HA 0.420 4.946 4.527 -0.001 0.000 0.340 144 F C 1.016 176.779 175.800 -0.061 0.000 1.105 144 F CA -0.302 57.584 58.000 -0.191 0.000 1.124 144 F CB 1.308 39.955 39.000 -0.588 0.000 1.145 144 F HN 0.627 nan 8.300 nan 0.000 0.505 145 S N 0.570 116.389 115.700 0.198 0.000 2.546 145 S HA -0.016 4.453 4.470 -0.002 0.000 0.290 145 S C 1.242 175.966 174.600 0.205 0.000 1.290 145 S CA -0.207 57.953 58.200 -0.066 0.000 1.069 145 S CB 0.904 63.895 63.200 -0.348 0.000 0.846 145 S HN 0.833 nan 8.310 nan 0.000 0.495 146 S N 2.878 118.782 115.700 0.340 0.000 2.440 146 S HA -0.056 4.413 4.470 -0.002 0.000 0.238 146 S C 0.753 175.658 174.600 0.507 0.000 1.010 146 S CA 0.291 58.795 58.200 0.507 0.000 0.972 146 S CB -0.388 63.156 63.200 0.573 0.000 0.774 146 S HN 0.765 nan 8.310 nan 0.000 0.501 147 R N -0.611 120.115 120.500 0.378 0.000 2.869 147 R HA 0.649 4.988 4.340 -0.002 0.000 0.263 147 R C -0.617 175.585 176.300 -0.164 0.000 1.066 147 R CA -0.674 55.515 56.100 0.147 0.000 0.960 147 R CB 1.281 31.611 30.300 0.049 0.000 1.221 147 R HN 0.296 nan 8.270 nan 0.000 0.474 148 M N 0.419 119.752 119.600 -0.445 0.000 2.852 148 M HA 0.640 5.119 4.480 -0.002 0.000 0.301 148 M C -0.082 175.907 176.300 -0.518 0.000 1.229 148 M CA -1.176 53.812 55.300 -0.520 0.000 0.832 148 M CB 2.155 34.304 32.600 -0.752 0.000 1.726 148 M HN 0.450 nan 8.290 nan 0.000 0.497 149 V N -1.286 118.302 119.914 -0.543 0.000 3.159 149 V HA 0.712 4.831 4.120 -0.002 0.000 0.308 149 V C -1.399 174.363 176.094 -0.554 0.000 1.190 149 V CA -0.804 61.147 62.300 -0.582 0.000 1.037 149 V CB 2.484 33.907 31.823 -0.666 0.000 1.060 149 V HN 0.820 nan 8.190 nan 0.000 0.437 150 I N 2.874 123.098 120.570 -0.577 0.000 2.468 150 I HA 0.709 4.878 4.170 -0.002 0.000 0.284 150 I C -0.318 175.615 176.117 -0.307 0.000 1.038 150 I CA -0.084 60.924 61.300 -0.486 0.000 1.083 150 I CB 1.794 39.332 38.000 -0.769 0.000 1.223 150 I HN 1.076 nan 8.210 nan 0.000 0.443 151 S N 3.055 118.627 115.700 -0.213 0.000 2.625 151 S HA 0.513 4.982 4.470 -0.002 0.000 0.271 151 S C -1.380 173.228 174.600 0.013 0.000 1.161 151 S CA -1.103 57.004 58.200 -0.156 0.000 0.820 151 S CB 2.292 65.213 63.200 -0.465 0.000 1.137 151 S HN 0.367 nan 8.310 nan 0.000 0.470 152 D N 1.031 121.491 120.400 0.101 0.000 2.389 152 D HA 0.533 5.172 4.640 -0.002 0.000 0.247 152 D C -0.932 175.515 176.300 0.245 0.000 1.128 152 D CA 0.451 54.537 54.000 0.145 0.000 0.884 152 D CB 0.389 41.255 40.800 0.111 0.000 1.194 152 D HN 0.473 nan 8.370 nan 0.000 0.441 153 F N 1.472 121.452 119.950 0.050 0.000 2.574 153 F HA 0.167 4.693 4.527 -0.002 0.000 0.313 153 F C -0.087 175.734 175.800 0.036 0.000 1.130 153 F CA -0.774 57.257 58.000 0.052 0.000 0.936 153 F CB 1.175 40.206 39.000 0.052 0.000 1.219 153 F HN 0.262 nan 8.300 nan 0.000 0.445 154 E N 4.110 123.878 120.200 -0.721 0.000 2.440 154 E HA -0.266 4.083 4.350 -0.002 0.000 0.246 154 E C 1.087 177.562 176.600 -0.209 0.000 1.165 154 E CA 1.221 57.288 56.400 -0.554 0.000 0.726 154 E CB -1.567 27.706 29.700 -0.713 0.000 1.271 154 E HN 1.431 nan 8.360 nan 0.000 0.397 155 G N -1.370 107.363 108.800 -0.111 0.000 2.498 155 G HA2 -0.413 3.546 3.960 -0.002 0.000 0.229 155 G HA3 -0.413 3.546 3.960 -0.002 0.000 0.229 155 G C 0.506 175.414 174.900 0.014 0.000 1.156 155 G CA 1.173 46.252 45.100 -0.035 0.000 0.680 155 G HN 0.909 nan 8.290 nan 0.000 0.512 156 K N 1.891 122.308 120.400 0.027 0.000 2.174 156 K HA 0.736 5.055 4.320 -0.002 0.000 0.275 156 K C -2.410 174.248 176.600 0.098 0.000 1.015 156 K CA -1.130 55.198 56.287 0.068 0.000 0.933 156 K CB 0.188 32.725 32.500 0.061 0.000 1.025 156 K HN 0.305 nan 8.250 nan 0.000 0.463 157 P HA 0.182 nan 4.420 nan 0.000 0.266 157 P C -0.530 176.816 177.300 0.076 0.000 1.215 157 P CA 0.103 63.254 63.100 0.084 0.000 0.763 157 P CB 0.960 32.716 31.700 0.093 0.000 0.806 158 T N 3.959 118.543 114.554 0.051 0.000 2.848 158 T HA 0.407 4.756 4.350 -0.002 0.000 0.285 158 T C -0.882 173.788 174.700 -0.051 0.000 0.995 158 T CA -0.609 61.518 62.100 0.046 0.000 0.970 158 T CB 0.384 69.323 68.868 0.117 0.000 0.976 158 T HN 0.101 nan 8.240 nan 0.000 0.441 159 L N 6.037 127.235 121.223 -0.042 0.000 2.319 159 L HA 0.656 4.995 4.340 -0.002 0.000 0.280 159 L C -0.743 176.028 176.870 -0.166 0.000 1.099 159 L CA 0.461 55.188 54.840 -0.188 0.000 0.828 159 L CB -0.006 41.929 42.059 -0.206 0.000 1.150 159 L HN 0.718 nan 8.230 nan 0.000 0.442 160 M N 6.409 125.879 119.600 -0.217 0.000 2.572 160 M HA 0.655 5.134 4.480 -0.002 0.000 0.299 160 M C -0.735 175.532 176.300 -0.056 0.000 1.205 160 M CA -0.655 54.581 55.300 -0.108 0.000 0.876 160 M CB 2.388 34.978 32.600 -0.017 0.000 1.728 160 M HN 0.737 nan 8.290 nan 0.000 0.458 161 M N 0.904 120.480 119.600 -0.040 0.000 2.644 161 M HA 0.806 5.285 4.480 -0.002 0.000 0.273 161 M C -1.491 174.634 176.300 -0.292 0.000 1.253 161 M CA -0.645 54.603 55.300 -0.085 0.000 0.852 161 M CB 2.306 34.818 32.600 -0.147 0.000 1.708 161 M HN 0.642 nan 8.290 nan 0.000 0.471 162 R N 0.729 120.955 120.500 -0.457 0.000 2.774 162 R HA 0.958 5.297 4.340 -0.002 0.000 0.272 162 R C -1.989 174.238 176.300 -0.120 0.000 1.000 162 R CA -0.997 54.827 56.100 -0.459 0.000 0.906 162 R CB 1.593 31.403 30.300 -0.817 0.000 1.227 162 R HN 0.838 nan 8.270 nan 0.000 0.468 163 L N 0.727 121.956 121.223 0.011 0.000 2.333 163 L HA 0.914 5.253 4.340 -0.002 0.000 0.263 163 L C -0.746 176.255 176.870 0.219 0.000 1.014 163 L CA -1.127 53.693 54.840 -0.035 0.000 0.820 163 L CB 2.389 44.175 42.059 -0.454 0.000 1.352 163 L HN 0.964 nan 8.230 nan 0.000 0.421 164 A N 1.101 123.857 122.820 -0.107 0.000 2.515 164 A HA 0.612 4.930 4.320 -0.002 0.000 0.298 164 A C -1.453 176.030 177.584 -0.168 0.000 1.059 164 A CA -0.574 51.355 52.037 -0.179 0.000 0.698 164 A CB 1.671 20.150 19.000 -0.868 0.000 1.289 164 A HN 0.619 nan 8.150 nan 0.000 0.404 165 N N 1.997 120.509 118.700 -0.314 0.000 2.439 165 N HA 0.315 5.054 4.740 -0.002 0.000 0.249 165 N C 0.213 175.569 175.510 -0.257 0.000 1.003 165 N CA -0.548 52.300 53.050 -0.337 0.000 0.942 165 N CB 0.499 38.585 38.487 -0.669 0.000 1.115 165 N HN 0.546 nan 8.380 nan 0.000 0.505 166 L N 1.852 122.968 121.223 -0.177 0.000 2.622 166 L HA 0.102 4.441 4.340 -0.002 0.000 0.233 166 L C 0.921 177.738 176.870 -0.088 0.000 1.156 166 L CA 0.559 55.315 54.840 -0.141 0.000 0.866 166 L CB -0.224 41.769 42.059 -0.111 0.000 0.980 166 L HN 0.368 nan 8.230 nan 0.000 0.448 167 R N -1.207 119.254 120.500 -0.065 0.000 2.960 167 R HA 0.388 4.727 4.340 -0.002 0.000 0.249 167 R C 0.749 177.011 176.300 -0.062 0.000 1.192 167 R CA -0.987 55.096 56.100 -0.029 0.000 1.035 167 R CB 1.255 31.593 30.300 0.063 0.000 1.234 167 R HN -0.228 nan 8.270 nan 0.000 0.493 168 I N 0.562 121.105 120.570 -0.044 0.000 2.296 168 I HA 0.008 4.177 4.170 -0.002 0.000 0.242 168 I C 0.195 176.278 176.117 -0.057 0.000 1.087 168 I CA 0.899 62.164 61.300 -0.058 0.000 1.393 168 I CB -0.969 37.003 38.000 -0.046 0.000 1.093 168 I HN 0.549 nan 8.210 nan 0.000 0.421 169 E N 3.009 123.199 120.200 -0.017 0.000 2.652 169 E HA -0.065 4.284 4.350 -0.002 0.000 0.255 169 E C 0.077 176.617 176.600 -0.099 0.000 0.952 169 E CA 0.314 56.708 56.400 -0.009 0.000 0.947 169 E CB -0.025 29.728 29.700 0.087 0.000 0.912 169 E HN 0.344 nan 8.360 nan 0.000 0.489 170 Q N 2.288 122.017 119.800 -0.118 0.000 2.312 170 Q HA 0.409 4.748 4.340 -0.002 0.000 0.236 170 Q C -0.062 175.819 176.000 -0.199 0.000 0.965 170 Q CA -0.357 55.348 55.803 -0.163 0.000 0.894 170 Q CB 1.071 29.752 28.738 -0.094 0.000 1.225 170 Q HN 0.492 nan 8.270 nan 0.000 0.478 171 I N 2.607 123.104 120.570 -0.123 0.000 2.339 171 I HA 0.318 4.487 4.170 -0.002 0.000 0.290 171 I C -0.016 176.181 176.117 0.134 0.000 0.994 171 I CA -0.804 60.497 61.300 0.001 0.000 1.191 171 I CB 0.839 38.972 38.000 0.223 0.000 1.343 171 I HN 0.528 nan 8.210 nan 0.000 0.458 172 I N 2.133 122.784 120.570 0.136 0.000 2.428 172 I HA 0.642 4.811 4.170 -0.002 0.000 0.296 172 I C 0.756 176.939 176.117 0.110 0.000 0.985 172 I CA -0.365 61.004 61.300 0.115 0.000 1.260 172 I CB 1.478 39.538 38.000 0.101 0.000 1.389 172 I HN 0.843 nan 8.210 nan 0.000 0.484 173 E N 2.468 122.704 120.200 0.060 0.000 2.252 173 E HA -0.026 4.323 4.350 -0.002 0.000 0.218 173 E C 0.089 176.710 176.600 0.035 0.000 1.253 173 E CA 0.699 57.121 56.400 0.036 0.000 0.705 173 E CB -2.273 27.446 29.700 0.031 0.000 1.172 173 E HN 1.576 nan 8.360 nan 0.000 0.369 174 A N 0.673 123.530 122.820 0.061 0.000 2.366 174 A HA 0.649 4.968 4.320 -0.002 0.000 0.249 174 A C 0.420 178.017 177.584 0.022 0.000 1.084 174 A CA 0.477 52.514 52.037 0.001 0.000 0.794 174 A CB 0.511 19.700 19.000 0.315 0.000 1.034 174 A HN 1.603 nan 8.150 nan 0.000 0.491 175 D N -1.138 119.198 120.400 -0.108 0.000 2.654 175 D HA 0.478 5.117 4.640 -0.002 0.000 0.231 175 D C -1.659 174.645 176.300 0.007 0.000 1.239 175 D CA -0.433 53.631 54.000 0.106 0.000 0.790 175 D CB 1.015 41.859 40.800 0.072 0.000 1.480 175 D HN 0.424 nan 8.370 nan 0.000 0.442 176 V N 1.133 121.063 119.914 0.026 0.000 2.823 176 V HA 0.504 4.623 4.120 -0.002 0.000 0.312 176 V C -0.919 175.103 176.094 -0.121 0.000 1.072 176 V CA -0.550 61.726 62.300 -0.040 0.000 0.937 176 V CB 2.098 33.749 31.823 -0.286 0.000 1.013 176 V HN 0.655 nan 8.190 nan 0.000 0.430 177 H N 3.888 122.980 119.070 0.038 0.000 2.572 177 H HA 0.551 5.106 4.556 -0.002 0.000 0.359 177 H C -1.457 173.911 175.328 0.067 0.000 1.134 177 H CA -0.681 55.400 56.048 0.053 0.000 1.187 177 H CB 2.457 32.247 29.762 0.046 0.000 1.597 177 H HN 0.311 nan 8.280 nan 0.000 0.524 178 L N 3.944 125.275 121.223 0.179 0.000 2.377 178 L HA 0.283 4.622 4.340 -0.002 0.000 0.270 178 L C -1.186 175.804 176.870 0.200 0.000 0.991 178 L CA -0.650 54.292 54.840 0.170 0.000 0.851 178 L CB 1.104 43.232 42.059 0.114 0.000 1.218 178 L HN 0.297 nan 8.230 nan 0.000 0.420 179 V N 5.615 125.647 119.914 0.196 0.000 2.378 179 V HA 0.395 4.514 4.120 -0.002 0.000 0.288 179 V C -0.048 176.102 176.094 0.093 0.000 1.016 179 V CA -0.813 61.582 62.300 0.158 0.000 0.840 179 V CB 1.602 33.477 31.823 0.086 0.000 0.994 179 V HN 0.615 nan 8.190 nan 0.000 0.431 180 L N 6.902 128.154 121.223 0.048 0.000 2.380 180 L HA 0.577 4.915 4.340 -0.002 0.000 0.273 180 L C -0.341 176.482 176.870 -0.079 0.000 1.138 180 L CA 0.679 55.378 54.840 -0.235 0.000 0.832 180 L CB 1.205 43.183 42.059 -0.135 0.000 1.124 180 L HN 0.472 nan 8.230 nan 0.000 0.454 181 V N 6.033 125.821 119.914 -0.210 0.000 2.569 181 V HA 0.718 4.837 4.120 -0.002 0.000 0.301 181 V C -0.412 175.622 176.094 -0.101 0.000 1.044 181 V CA -0.658 61.608 62.300 -0.056 0.000 0.874 181 V CB 1.600 33.407 31.823 -0.026 0.000 1.002 181 V HN 0.975 nan 8.190 nan 0.000 0.424 182 R N 2.027 122.494 120.500 -0.054 0.000 2.733 182 R HA 0.712 5.051 4.340 -0.002 0.000 0.272 182 R C -1.358 174.878 176.300 -0.106 0.000 1.029 182 R CA -0.741 55.322 56.100 -0.060 0.000 0.888 182 R CB 1.741 32.004 30.300 -0.062 0.000 1.251 182 R HN 0.430 nan 8.270 nan 0.000 0.464 183 S N 0.462 116.105 115.700 -0.095 0.000 2.499 183 S HA 0.346 4.815 4.470 -0.002 0.000 0.279 183 S C -0.795 173.676 174.600 -0.215 0.000 1.219 183 S CA -0.744 57.350 58.200 -0.177 0.000 1.062 183 S CB 1.132 64.287 63.200 -0.075 0.000 0.978 183 S HN 0.489 nan 8.310 nan 0.000 0.489 184 E N 1.369 121.310 120.200 -0.431 0.000 2.410 184 E HA 0.578 4.927 4.350 -0.002 0.000 0.269 184 E C -0.750 175.757 176.600 -0.155 0.000 0.937 184 E CA -0.954 55.265 56.400 -0.302 0.000 0.793 184 E CB 1.818 31.299 29.700 -0.365 0.000 1.314 184 E HN 0.654 nan 8.360 nan 0.000 0.447 185 I N -1.357 119.251 120.570 0.064 0.000 2.404 185 I HA 0.457 4.625 4.170 -0.002 0.000 0.293 185 I C 0.254 176.546 176.117 0.291 0.000 0.992 185 I CA -0.818 60.608 61.300 0.210 0.000 1.149 185 I CB 1.734 39.804 38.000 0.118 0.000 1.315 185 I HN 0.469 nan 8.210 nan 0.000 0.446 186 S N 3.896 119.798 115.700 0.336 0.000 2.587 186 S HA -0.006 4.463 4.470 -0.002 0.000 0.260 186 S C 0.966 175.628 174.600 0.103 0.000 1.353 186 S CA 0.104 58.410 58.200 0.178 0.000 0.995 186 S CB 1.036 64.230 63.200 -0.010 0.000 0.912 186 S HN 0.930 nan 8.310 nan 0.000 0.568 187 Q N 0.144 119.981 119.800 0.062 0.000 2.167 187 Q HA -0.148 4.191 4.340 -0.002 0.000 0.202 187 Q C 0.400 176.417 176.000 0.028 0.000 0.970 187 Q CA 1.528 57.357 55.803 0.044 0.000 0.855 187 Q CB -0.266 28.491 28.738 0.032 0.000 0.911 187 Q HN 0.808 nan 8.270 nan 0.000 0.438 188 E N 0.467 120.674 120.200 0.012 0.000 2.322 188 E HA 0.183 4.532 4.350 -0.002 0.000 0.195 188 E C 0.226 176.835 176.600 0.015 0.000 1.198 188 E CA 0.607 57.009 56.400 0.004 0.000 1.132 188 E CB -0.350 29.340 29.700 -0.017 0.000 1.213 188 E HN 0.503 nan 8.360 nan 0.000 0.450 189 G N 1.627 110.449 108.800 0.035 0.000 2.386 189 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.295 189 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.295 189 G C -0.104 174.830 174.900 0.057 0.000 0.979 189 G CA 0.296 45.425 45.100 0.048 0.000 1.193 189 G HN 0.229 nan 8.290 nan 0.000 0.508 190 M N 1.048 120.701 119.600 0.087 0.000 2.197 190 M HA 0.470 4.949 4.480 -0.002 0.000 0.301 190 M C 0.197 176.645 176.300 0.247 0.000 0.987 190 M CA -0.913 54.446 55.300 0.097 0.000 0.921 190 M CB 2.074 34.676 32.600 0.004 0.000 1.569 190 M HN 0.599 nan 8.290 nan 0.000 0.431 191 V N 4.576 124.620 119.914 0.216 0.000 2.465 191 V HA 0.815 4.934 4.120 -0.002 0.000 0.279 191 V C -0.972 175.337 176.094 0.358 0.000 1.045 191 V CA -0.207 62.242 62.300 0.248 0.000 0.938 191 V CB 0.513 32.398 31.823 0.104 0.000 0.986 191 V HN 0.776 nan 8.190 nan 0.000 0.467 192 F N 2.153 122.100 119.950 -0.005 0.000 2.693 192 F HA 0.757 5.283 4.527 -0.002 0.000 0.309 192 F C -0.483 175.312 175.800 -0.009 0.000 1.129 192 F CA -1.450 56.542 58.000 -0.013 0.000 0.948 192 F CB 1.499 40.486 39.000 -0.022 0.000 1.315 192 F HN 0.365 nan 8.300 nan 0.000 0.447 193 R N 2.539 123.002 120.500 -0.061 0.000 2.234 193 R HA 0.377 4.716 4.340 -0.002 0.000 0.324 193 R C -0.616 175.615 176.300 -0.114 0.000 1.054 193 R CA -0.479 55.539 56.100 -0.137 0.000 0.912 193 R CB 1.410 31.697 30.300 -0.022 0.000 1.030 193 R HN 0.819 nan 8.270 nan 0.000 0.455 194 R N 3.267 123.611 120.500 -0.261 0.000 2.532 194 R HA 0.346 4.685 4.340 -0.002 0.000 0.295 194 R C -0.732 175.484 176.300 -0.139 0.000 0.968 194 R CA -0.632 55.329 56.100 -0.232 0.000 0.916 194 R CB 0.883 30.993 30.300 -0.316 0.000 1.124 194 R HN 0.438 nan 8.270 nan 0.000 0.463 195 F N 1.456 121.297 119.950 -0.182 0.000 2.421 195 F HA 0.472 4.998 4.527 -0.002 0.000 0.337 195 F C -0.496 175.130 175.800 -0.290 0.000 1.105 195 F CA -0.821 57.086 58.000 -0.156 0.000 1.049 195 F CB 1.023 39.974 39.000 -0.081 0.000 1.139 195 F HN 0.277 nan 8.300 nan 0.000 0.479 196 H N 1.945 121.093 119.070 0.130 0.000 2.495 196 H HA 0.180 4.735 4.556 -0.002 0.000 0.348 196 H C -1.155 174.267 175.328 0.158 0.000 1.113 196 H CA -0.701 55.404 56.048 0.096 0.000 1.195 196 H CB 2.131 31.922 29.762 0.047 0.000 1.521 196 H HN 0.653 nan 8.280 nan 0.000 0.509 197 D N 3.972 124.532 120.400 0.266 0.000 2.441 197 D HA 0.128 4.766 4.640 -0.002 0.000 0.221 197 D C -0.109 176.331 176.300 0.232 0.000 1.156 197 D CA -0.334 53.818 54.000 0.253 0.000 0.896 197 D CB 0.103 41.049 40.800 0.244 0.000 1.028 197 D HN 0.362 nan 8.370 nan 0.000 0.509 198 L N 3.102 124.452 121.223 0.211 0.000 2.477 198 L HA 0.097 4.436 4.340 -0.002 0.000 0.272 198 L C 1.075 178.157 176.870 0.353 0.000 1.157 198 L CA -0.008 54.976 54.840 0.240 0.000 0.889 198 L CB 0.353 42.394 42.059 -0.031 0.000 1.158 198 L HN 0.188 nan 8.230 nan 0.000 0.473 199 T N 4.439 119.214 114.554 0.367 0.000 2.867 199 T HA 0.136 4.485 4.350 -0.002 0.000 0.297 199 T C 0.396 175.184 174.700 0.146 0.000 0.989 199 T CA -0.011 62.194 62.100 0.175 0.000 1.159 199 T CB 0.080 68.984 68.868 0.060 0.000 0.928 199 T HN 0.453 nan 8.240 nan 0.000 0.538 200 R N 2.224 122.781 120.500 0.094 0.000 2.540 200 R HA 0.351 4.689 4.340 -0.002 0.000 0.287 200 R C 1.721 178.053 176.300 0.054 0.000 0.980 200 R CA -0.666 55.479 56.100 0.074 0.000 0.966 200 R CB 0.653 30.989 30.300 0.061 0.000 1.106 200 R HN 0.527 nan 8.270 nan 0.000 0.480 201 T N 1.226 115.814 114.554 0.056 0.000 2.635 201 T HA -0.173 4.175 4.350 -0.002 0.000 0.267 201 T C 0.421 175.182 174.700 0.103 0.000 1.040 201 T CA 1.588 63.736 62.100 0.079 0.000 1.156 201 T CB -0.036 68.889 68.868 0.095 0.000 0.863 201 T HN 0.314 nan 8.240 nan 0.000 0.430 202 R N 0.236 120.826 120.500 0.150 0.000 2.451 202 R HA 0.383 4.722 4.340 -0.002 0.000 0.307 202 R C 0.753 177.212 176.300 0.265 0.000 0.965 202 R CA -0.078 56.145 56.100 0.205 0.000 0.865 202 R CB 1.374 31.832 30.300 0.263 0.000 1.174 202 R HN 0.023 nan 8.270 nan 0.000 0.455 203 S N 2.855 118.659 115.700 0.173 0.000 2.458 203 S HA 0.222 4.690 4.470 -0.002 0.000 0.223 203 S C 0.349 175.089 174.600 0.233 0.000 1.019 203 S CA 0.630 58.901 58.200 0.119 0.000 0.937 203 S CB 0.337 63.544 63.200 0.012 0.000 0.788 203 S HN 0.482 nan 8.310 nan 0.000 0.511 204 R N 0.810 121.445 120.500 0.226 0.000 2.621 204 R HA 0.422 4.761 4.340 -0.002 0.000 0.284 204 R C -1.532 174.727 176.300 -0.069 0.000 0.998 204 R CA -0.269 55.931 56.100 0.166 0.000 0.895 204 R CB 2.032 32.369 30.300 0.062 0.000 1.195 204 R HN 0.217 nan 8.270 nan 0.000 0.450 205 S N 3.051 118.551 115.700 -0.333 0.000 2.530 205 S HA 0.373 4.841 4.470 -0.002 0.000 0.322 205 S C -2.056 172.413 174.600 -0.218 0.000 1.085 205 S CA -1.761 56.121 58.200 -0.531 0.000 1.096 205 S CB 1.470 63.918 63.200 -1.254 0.000 0.988 205 S HN 0.336 nan 8.310 nan 0.000 0.466 206 P HA 0.153 nan 4.420 nan 0.000 0.218 206 P C -0.171 177.112 177.300 -0.029 0.000 1.149 206 P CA 0.914 63.978 63.100 -0.059 0.000 0.817 206 P CB 0.135 31.801 31.700 -0.055 0.000 0.785 207 I N -1.154 119.389 120.570 -0.044 0.000 2.503 207 I HA 0.213 4.382 4.170 -0.002 0.000 0.282 207 I C -1.102 175.037 176.117 0.037 0.000 1.059 207 I CA -1.011 60.289 61.300 0.000 0.000 1.081 207 I CB 1.581 39.568 38.000 -0.022 0.000 1.210 207 I HN -0.213 nan 8.210 nan 0.000 0.450 208 F N 6.635 126.550 119.950 -0.058 0.000 2.404 208 F HA 0.427 4.953 4.527 -0.002 0.000 0.354 208 F C 0.726 176.524 175.800 -0.003 0.000 1.122 208 F CA -0.248 57.742 58.000 -0.017 0.000 1.080 208 F CB 1.316 40.407 39.000 0.151 0.000 1.131 208 F HN 0.463 nan 8.300 nan 0.000 0.471 209 S N 4.254 119.633 115.700 -0.535 0.000 2.918 209 S HA 0.236 4.705 4.470 -0.002 0.000 0.264 209 S C 0.839 175.121 174.600 -0.530 0.000 1.078 209 S CA -0.103 57.804 58.200 -0.488 0.000 0.918 209 S CB 0.229 63.303 63.200 -0.210 0.000 0.882 209 S HN 0.550 nan 8.310 nan 0.000 0.466 210 L N 0.414 121.410 121.223 -0.378 0.000 3.211 210 L HA 0.543 4.882 4.340 -0.002 0.000 0.175 210 L C 0.821 177.599 176.870 -0.153 0.000 1.378 210 L CA 0.060 54.778 54.840 -0.205 0.000 0.987 210 L CB -0.266 41.836 42.059 0.072 0.000 1.457 210 L HN 0.230 nan 8.230 nan 0.000 0.628 211 S N -1.773 114.033 115.700 0.176 0.000 2.634 211 S HA 0.582 5.051 4.470 -0.002 0.000 0.296 211 S C -2.294 172.698 174.600 0.654 0.000 1.104 211 S CA -0.373 58.060 58.200 0.388 0.000 0.920 211 S CB 1.866 65.208 63.200 0.237 0.000 1.111 211 S HN 0.238 nan 8.310 nan 0.000 0.493 212 W N 2.098 123.588 121.300 0.316 0.000 3.544 212 W HA 0.426 5.085 4.660 -0.001 0.000 0.326 212 W C -1.701 174.811 176.519 -0.012 0.000 1.137 212 W CA -0.574 56.861 57.345 0.151 0.000 1.252 212 W CB 0.719 30.201 29.460 0.038 0.000 1.302 212 W HN 0.461 nan 8.180 nan 0.000 0.467 213 T N 5.259 120.017 114.554 0.340 0.000 2.753 213 T HA 0.429 4.778 4.350 -0.002 0.000 0.297 213 T C -0.220 174.413 174.700 -0.111 0.000 0.981 213 T CA -0.237 61.843 62.100 -0.034 0.000 0.956 213 T CB 0.981 69.832 68.868 -0.030 0.000 0.936 213 T HN 0.166 nan 8.240 nan 0.000 0.463 214 V N 5.723 125.439 119.914 -0.330 0.000 2.607 214 V HA 0.509 4.628 4.120 -0.002 0.000 0.289 214 V C 0.125 176.129 176.094 -0.149 0.000 1.053 214 V CA -0.345 61.761 62.300 -0.324 0.000 0.996 214 V CB 1.244 32.783 31.823 -0.474 0.000 0.995 214 V HN 0.843 nan 8.190 nan 0.000 0.476 215 M N 4.075 123.630 119.600 -0.075 0.000 2.326 215 M HA 0.392 4.871 4.480 -0.002 0.000 0.292 215 M C -1.218 175.104 176.300 0.037 0.000 1.081 215 M CA -0.500 54.769 55.300 -0.051 0.000 0.919 215 M CB 2.180 34.705 32.600 -0.124 0.000 1.634 215 M HN 0.783 nan 8.290 nan 0.000 0.451 216 H N 3.465 122.505 119.070 -0.050 0.000 2.718 216 H HA 0.471 5.026 4.556 -0.002 0.000 0.295 216 H C -2.680 172.655 175.328 0.012 0.000 1.051 216 H CA -1.600 54.443 56.048 -0.007 0.000 1.260 216 H CB 1.272 31.031 29.762 -0.005 0.000 1.403 216 H HN 0.208 nan 8.280 nan 0.000 0.488 217 P HA -0.043 nan 4.420 nan 0.000 0.260 217 P C -0.196 176.960 177.300 -0.241 0.000 1.185 217 P CA 0.498 63.520 63.100 -0.130 0.000 0.763 217 P CB 0.282 31.917 31.700 -0.108 0.000 0.776 218 I N 3.997 124.578 120.570 0.019 0.000 2.243 218 I HA 0.087 4.256 4.170 -0.002 0.000 0.297 218 I C 0.965 177.172 176.117 0.150 0.000 1.161 218 I CA -0.274 61.113 61.300 0.145 0.000 1.298 218 I CB -0.371 37.770 38.000 0.235 0.000 1.475 218 I HN 0.332 nan 8.210 nan 0.000 0.561 219 D N 3.521 123.914 120.400 -0.012 0.000 2.567 219 D HA 0.076 4.715 4.640 -0.002 0.000 0.275 219 D C 1.256 177.214 176.300 -0.569 0.000 1.195 219 D CA -0.481 53.404 54.000 -0.191 0.000 1.087 219 D CB 0.176 40.750 40.800 -0.378 0.000 1.165 219 D HN 0.462 nan 8.370 nan 0.000 0.609 220 H N -1.967 116.578 119.070 -0.875 0.000 2.567 220 H HA 0.013 4.567 4.556 -0.002 0.000 0.276 220 H C 0.385 175.253 175.328 -0.767 0.000 1.016 220 H CA 0.866 56.032 56.048 -1.470 0.000 1.186 220 H CB -0.502 28.660 29.762 -0.999 0.000 1.351 220 H HN 0.516 nan 8.280 nan 0.000 0.605 221 H N 0.240 119.068 119.070 -0.403 0.000 2.648 221 H HA 0.116 4.670 4.556 -0.002 0.000 0.265 221 H C 0.803 176.124 175.328 -0.012 0.000 0.961 221 H CA 0.100 56.065 56.048 -0.138 0.000 1.185 221 H CB 0.756 30.436 29.762 -0.136 0.000 1.449 221 H HN 0.148 nan 8.280 nan 0.000 0.523 222 S N 1.786 117.563 115.700 0.128 0.000 2.533 222 S HA 0.006 4.475 4.470 -0.002 0.000 0.282 222 S C -1.570 173.163 174.600 0.221 0.000 1.304 222 S CA -1.362 57.010 58.200 0.288 0.000 1.063 222 S CB 0.753 64.225 63.200 0.453 0.000 0.881 222 S HN 0.071 nan 8.310 nan 0.000 0.493 223 P HA -0.058 nan 4.420 nan 0.000 0.224 223 P C 0.717 178.017 177.300 0.000 0.000 1.142 223 P CA 0.983 64.039 63.100 -0.073 0.000 0.778 223 P CB -0.226 31.262 31.700 -0.353 0.000 0.764 224 I N -7.213 113.433 120.570 0.127 0.000 3.856 224 I HA 0.282 4.451 4.170 -0.002 0.000 0.330 224 I C -0.113 176.135 176.117 0.219 0.000 1.546 224 I CA -0.999 60.392 61.300 0.151 0.000 1.132 224 I CB -0.325 37.775 38.000 0.165 0.000 1.157 224 I HN -0.292 nan 8.210 nan 0.000 0.440 225 Y N 3.026 123.388 120.300 0.104 0.000 2.620 225 Y HA 0.370 4.919 4.550 -0.002 0.000 0.330 225 Y C 1.598 177.552 175.900 0.090 0.000 1.186 225 Y CA 1.103 59.263 58.100 0.100 0.000 1.467 225 Y CB 0.706 39.219 38.460 0.089 0.000 1.262 225 Y HN 0.509 nan 8.280 nan 0.000 0.550 226 G N 3.841 112.373 108.800 -0.445 0.000 2.238 226 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.270 226 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.270 226 G C 0.457 175.313 174.900 -0.074 0.000 0.977 226 G CA 0.544 45.459 45.100 -0.309 0.000 0.639 226 G HN 0.619 nan 8.290 nan 0.000 0.544 227 E N 0.683 120.902 120.200 0.033 0.000 2.447 227 E HA 0.460 4.809 4.350 -0.002 0.000 0.259 227 E C 0.929 177.608 176.600 0.131 0.000 1.196 227 E CA 1.138 57.594 56.400 0.094 0.000 0.995 227 E CB 0.845 30.640 29.700 0.159 0.000 0.974 227 E HN 0.792 nan 8.360 nan 0.000 0.465 228 T N -2.577 112.024 114.554 0.079 0.000 2.821 228 T HA 0.098 4.447 4.350 -0.002 0.000 0.306 228 T C 0.703 175.303 174.700 -0.167 0.000 1.313 228 T CA -0.546 61.456 62.100 -0.163 0.000 1.012 228 T CB 1.553 70.249 68.868 -0.286 0.000 1.298 228 T HN 0.262 nan 8.240 nan 0.000 0.502 229 D N 0.619 120.653 120.400 -0.611 0.000 2.204 229 D HA -0.251 4.388 4.640 -0.002 0.000 0.189 229 D C 1.424 177.670 176.300 -0.090 0.000 1.006 229 D CA 2.374 56.230 54.000 -0.241 0.000 0.855 229 D CB -0.150 40.334 40.800 -0.527 0.000 0.946 229 D HN 0.758 nan 8.370 nan 0.000 0.448 230 E N -0.930 119.173 120.200 -0.162 0.000 2.038 230 E HA -0.184 4.165 4.350 -0.002 0.000 0.195 230 E C 2.121 178.691 176.600 -0.050 0.000 1.000 230 E CA 2.417 58.759 56.400 -0.096 0.000 0.803 230 E CB -0.232 29.402 29.700 -0.110 0.000 0.750 230 E HN 0.570 nan 8.360 nan 0.000 0.448 231 T N -0.135 114.393 114.554 -0.043 0.000 2.788 231 T HA -0.137 4.211 4.350 -0.002 0.000 0.268 231 T C 2.170 176.884 174.700 0.023 0.000 1.044 231 T CA 0.923 63.017 62.100 -0.011 0.000 1.139 231 T CB -0.477 68.388 68.868 -0.005 0.000 0.867 231 T HN 0.115 nan 8.240 nan 0.000 0.454 232 L N 0.025 121.291 121.223 0.071 0.000 2.046 232 L HA -0.050 4.289 4.340 -0.002 0.000 0.208 232 L C 3.281 180.189 176.870 0.063 0.000 1.077 232 L CA 1.555 56.466 54.840 0.119 0.000 0.747 232 L CB -0.368 41.840 42.059 0.248 0.000 0.896 232 L HN 0.214 nan 8.230 nan 0.000 0.432 233 R N -0.170 120.348 120.500 0.030 0.000 2.092 233 R HA -0.106 4.233 4.340 -0.002 0.000 0.231 233 R C 2.109 178.341 176.300 -0.113 0.000 1.119 233 R CA 1.187 57.264 56.100 -0.037 0.000 0.970 233 R CB -0.043 30.234 30.300 -0.038 0.000 0.864 233 R HN 0.382 nan 8.270 nan 0.000 0.440 234 N N -0.128 118.532 118.700 -0.066 0.000 2.166 234 N HA -0.137 4.602 4.740 -0.002 0.000 0.186 234 N C 1.524 177.017 175.510 -0.029 0.000 1.019 234 N CA 1.843 54.856 53.050 -0.062 0.000 0.856 234 N CB -0.261 38.208 38.487 -0.029 0.000 0.993 234 N HN 0.255 nan 8.380 nan 0.000 0.426 235 S N -0.739 114.961 115.700 0.000 0.000 2.562 235 S HA -0.009 4.460 4.470 -0.002 0.000 0.221 235 S C 0.294 174.970 174.600 0.127 0.000 0.975 235 S CA 0.080 58.305 58.200 0.041 0.000 0.918 235 S CB -0.244 62.963 63.200 0.012 0.000 0.772 235 S HN 0.334 nan 8.310 nan 0.000 0.531 236 H N 0.501 119.565 119.070 -0.009 0.000 2.969 236 H HA -0.118 4.436 4.556 -0.002 0.000 0.269 236 H C -0.640 174.672 175.328 -0.027 0.000 1.230 236 H CA 0.675 56.717 56.048 -0.010 0.000 1.123 236 H CB -1.924 27.825 29.762 -0.021 0.000 1.289 236 H HN 0.456 nan 8.280 nan 0.000 0.364 237 S N 1.056 116.786 115.700 0.051 0.000 2.549 237 S HA 0.210 4.679 4.470 -0.002 0.000 0.286 237 S C 0.771 175.330 174.600 -0.068 0.000 1.314 237 S CA 0.152 58.320 58.200 -0.053 0.000 1.062 237 S CB 1.590 64.751 63.200 -0.065 0.000 0.865 237 S HN 0.287 nan 8.310 nan 0.000 0.498 238 E N 0.498 120.570 120.200 -0.213 0.000 2.359 238 E HA 0.532 4.881 4.350 -0.002 0.000 0.266 238 E C -1.461 174.869 176.600 -0.451 0.000 0.920 238 E CA -0.653 55.669 56.400 -0.130 0.000 0.788 238 E CB 1.403 31.088 29.700 -0.024 0.000 1.279 238 E HN 0.445 nan 8.360 nan 0.000 0.438 239 F N 1.410 121.415 119.950 0.092 0.000 2.477 239 F HA 0.365 4.891 4.527 -0.001 0.000 0.335 239 F C -0.573 175.281 175.800 0.091 0.000 1.130 239 F CA -0.772 57.291 58.000 0.105 0.000 0.948 239 F CB 1.130 40.212 39.000 0.136 0.000 1.154 239 F HN 0.154 nan 8.300 nan 0.000 0.439 240 L N 4.336 125.660 121.223 0.167 0.000 2.309 240 L HA 0.776 5.115 4.340 -0.002 0.000 0.282 240 L C -0.967 175.973 176.870 0.117 0.000 1.036 240 L CA -0.523 54.358 54.840 0.067 0.000 0.806 240 L CB 1.520 43.570 42.059 -0.015 0.000 1.220 240 L HN 0.378 nan 8.230 nan 0.000 0.429 241 V N 5.713 125.663 119.914 0.059 0.000 2.487 241 V HA 0.494 4.613 4.120 -0.002 0.000 0.298 241 V C -0.782 175.378 176.094 0.110 0.000 1.028 241 V CA -0.640 61.728 62.300 0.114 0.000 0.860 241 V CB 1.726 33.637 31.823 0.147 0.000 0.991 241 V HN 0.614 nan 8.190 nan 0.000 0.427 242 L N 5.748 127.085 121.223 0.191 0.000 2.349 242 L HA 0.712 5.051 4.340 -0.002 0.000 0.278 242 L C -1.264 175.797 176.870 0.320 0.000 0.996 242 L CA -0.172 54.796 54.840 0.213 0.000 0.825 242 L CB 1.423 43.548 42.059 0.110 0.000 1.243 242 L HN 0.571 nan 8.230 nan 0.000 0.412 243 F N 4.614 124.698 119.950 0.224 0.000 2.482 243 F HA 0.815 5.341 4.527 -0.002 0.000 0.331 243 F C -0.235 175.689 175.800 0.207 0.000 1.115 243 F CA 0.200 58.307 58.000 0.179 0.000 0.955 243 F CB 1.792 40.865 39.000 0.121 0.000 1.136 243 F HN 0.729 nan 8.300 nan 0.000 0.452 244 T N 1.971 116.121 114.554 -0.674 0.000 2.841 244 T HA 0.960 5.309 4.350 -0.002 0.000 0.296 244 T C -0.592 173.692 174.700 -0.693 0.000 1.166 244 T CA -0.458 61.399 62.100 -0.406 0.000 1.007 244 T CB 1.517 70.442 68.868 0.096 0.000 1.253 244 T HN 1.365 nan 8.240 nan 0.000 0.511 245 G N -0.159 108.497 108.800 -0.241 0.000 2.338 245 G HA2 0.359 4.317 3.960 -0.002 0.000 0.295 245 G HA3 0.359 4.317 3.960 -0.002 0.000 0.295 245 G C -1.861 173.091 174.900 0.086 0.000 1.461 245 G CA -0.904 44.152 45.100 -0.074 0.000 0.817 245 G HN 1.101 nan 8.290 nan 0.000 0.556 246 H N 0.700 119.797 119.070 0.046 0.000 2.580 246 H HA 0.326 4.881 4.556 -0.002 0.000 0.322 246 H C -0.845 174.559 175.328 0.128 0.000 1.082 246 H CA -0.168 55.929 56.048 0.082 0.000 1.383 246 H CB 0.914 30.715 29.762 0.066 0.000 1.450 246 H HN 0.414 nan 8.280 nan 0.000 0.505 247 H N 5.270 124.173 119.070 -0.279 0.000 2.597 247 H HA 0.068 4.623 4.556 -0.002 0.000 0.303 247 H C 0.722 175.985 175.328 -0.108 0.000 1.057 247 H CA -0.096 55.925 56.048 -0.045 0.000 1.261 247 H CB 0.651 30.505 29.762 0.155 0.000 1.397 247 H HN 0.841 nan 8.280 nan 0.000 0.461 248 E N 3.164 123.434 120.200 0.115 0.000 2.160 248 E HA -0.172 4.177 4.350 -0.002 0.000 0.195 248 E C 1.918 178.604 176.600 0.142 0.000 0.991 248 E CA 1.107 57.590 56.400 0.139 0.000 0.810 248 E CB 0.319 30.077 29.700 0.098 0.000 0.742 248 E HN 0.730 nan 8.360 nan 0.000 0.466 249 A N 0.790 123.771 122.820 0.269 0.000 1.873 249 A HA -0.195 4.123 4.320 -0.002 0.000 0.218 249 A C 1.820 179.244 177.584 -0.265 0.000 1.193 249 A CA 1.547 53.536 52.037 -0.080 0.000 0.629 249 A CB -0.773 18.042 19.000 -0.308 0.000 0.826 249 A HN 0.246 nan 8.150 nan 0.000 0.447 250 F N -1.533 118.382 119.950 -0.059 0.000 2.698 250 F HA 0.435 4.961 4.527 -0.002 0.000 0.295 250 F C 1.605 177.369 175.800 -0.060 0.000 1.124 250 F CA 0.540 58.482 58.000 -0.097 0.000 1.426 250 F CB 0.006 38.907 39.000 -0.164 0.000 1.120 250 F HN 0.340 nan 8.300 nan 0.000 0.583 251 A N 0.373 123.245 122.820 0.087 0.000 2.791 251 A HA 0.032 4.351 4.320 -0.002 0.000 0.292 251 A C 0.433 178.049 177.584 0.052 0.000 1.487 251 A CA 1.080 53.154 52.037 0.061 0.000 0.760 251 A CB -2.242 16.851 19.000 0.155 0.000 1.031 251 A HN 0.792 nan 8.150 nan 0.000 0.503 252 Q N -0.374 119.359 119.800 -0.111 0.000 2.626 252 Q HA 0.705 5.044 4.340 -0.002 0.000 0.300 252 Q C -0.298 175.622 176.000 -0.133 0.000 0.988 252 Q CA -0.235 55.549 55.803 -0.031 0.000 0.761 252 Q CB 0.483 29.222 28.738 0.002 0.000 1.494 252 Q HN 0.724 nan 8.270 nan 0.000 0.439 253 N N -0.398 118.283 118.700 -0.032 0.000 2.424 253 N HA 0.626 5.365 4.740 -0.002 0.000 0.257 253 N C -0.033 175.271 175.510 -0.344 0.000 1.250 253 N CA 0.630 53.623 53.050 -0.096 0.000 0.946 253 N CB 1.556 40.058 38.487 0.025 0.000 1.175 253 N HN 1.175 nan 8.380 nan 0.000 0.477 254 V N -1.743 117.884 119.914 -0.478 0.000 3.159 254 V HA 0.626 4.745 4.120 -0.002 0.000 0.308 254 V C -1.239 174.453 176.094 -0.670 0.000 1.190 254 V CA -0.843 61.115 62.300 -0.570 0.000 1.037 254 V CB 2.541 34.277 31.823 -0.146 0.000 1.060 254 V HN 0.692 nan 8.190 nan 0.000 0.437 255 H N 1.122 120.263 119.070 0.118 0.000 2.894 255 H HA 0.893 5.448 4.556 -0.002 0.000 0.367 255 H C -0.418 175.052 175.328 0.237 0.000 1.144 255 H CA -0.023 56.126 56.048 0.168 0.000 1.180 255 H CB 2.108 31.916 29.762 0.076 0.000 1.758 255 H HN 1.239 nan 8.280 nan 0.000 0.541 256 A N 2.351 125.456 122.820 0.474 0.000 2.475 256 A HA 0.769 5.087 4.320 -0.002 0.000 0.301 256 A C -0.525 177.331 177.584 0.455 0.000 1.059 256 A CA -0.750 51.567 52.037 0.468 0.000 0.710 256 A CB 2.092 21.405 19.000 0.522 0.000 1.288 256 A HN 0.674 nan 8.150 nan 0.000 0.408 257 R N 0.459 121.104 120.500 0.243 0.000 2.888 257 R HA 0.801 5.140 4.340 -0.002 0.000 0.266 257 R C -1.143 174.901 176.300 -0.428 0.000 1.020 257 R CA -0.701 55.375 56.100 -0.040 0.000 0.963 257 R CB 1.970 32.242 30.300 -0.048 0.000 1.197 257 R HN 0.885 nan 8.270 nan 0.000 0.481 258 H N -0.669 118.003 119.070 -0.663 0.000 3.005 258 H HA 0.552 5.107 4.556 -0.001 0.000 0.311 258 H C -2.114 172.888 175.328 -0.544 0.000 1.366 258 H CA -0.443 55.121 56.048 -0.805 0.000 1.210 258 H CB 2.122 30.925 29.762 -1.599 0.000 1.894 258 H HN 0.732 nan 8.280 nan 0.000 0.520 259 A N 2.722 125.105 122.820 -0.727 0.000 2.517 259 A HA 0.613 4.932 4.320 -0.002 0.000 0.297 259 A C -2.083 175.273 177.584 -0.379 0.000 1.050 259 A CA -0.526 51.295 52.037 -0.361 0.000 0.694 259 A CB 1.245 20.109 19.000 -0.226 0.000 1.277 259 A HN 0.418 nan 8.150 nan 0.000 0.400 260 Y N 0.258 120.620 120.300 0.103 0.000 2.602 260 Y HA 0.778 5.327 4.550 -0.002 0.000 0.330 260 Y C 0.984 176.982 175.900 0.162 0.000 1.114 260 Y CA -0.436 57.743 58.100 0.133 0.000 1.182 260 Y CB 2.157 40.703 38.460 0.143 0.000 1.305 260 Y HN 0.672 nan 8.280 nan 0.000 0.502 261 S N -1.096 114.794 115.700 0.316 0.000 2.689 261 S HA 0.297 4.765 4.470 -0.002 0.000 0.306 261 S C 0.658 175.409 174.600 0.251 0.000 1.104 261 S CA -0.746 57.601 58.200 0.246 0.000 0.973 261 S CB 0.672 63.963 63.200 0.152 0.000 1.121 261 S HN 0.880 nan 8.310 nan 0.000 0.523 262 C N 1.366 120.803 119.300 0.229 0.000 2.413 262 C HA -0.065 4.394 4.460 -0.002 0.000 0.277 262 C C 2.284 177.382 174.990 0.179 0.000 1.265 262 C CA 0.731 59.883 59.018 0.224 0.000 1.752 262 C CB -1.305 26.549 27.740 0.189 0.000 1.998 262 C HN 0.917 nan 8.230 nan 0.000 0.489 263 D N 0.647 121.132 120.400 0.141 0.000 2.172 263 D HA -0.133 4.506 4.640 -0.002 0.000 0.196 263 D C 1.759 178.129 176.300 0.116 0.000 0.999 263 D CA 1.270 55.340 54.000 0.116 0.000 0.856 263 D CB -0.244 40.615 40.800 0.100 0.000 0.934 263 D HN 0.662 nan 8.370 nan 0.000 0.453 264 E N -0.847 119.431 120.200 0.130 0.000 2.465 264 E HA 0.186 4.535 4.350 -0.002 0.000 0.195 264 E C 0.098 176.696 176.600 -0.003 0.000 1.028 264 E CA -0.205 56.266 56.400 0.119 0.000 0.899 264 E CB 0.915 30.761 29.700 0.243 0.000 1.032 264 E HN 0.288 nan 8.360 nan 0.000 0.468 265 I N 2.208 122.748 120.570 -0.049 0.000 2.315 265 I HA 0.156 4.325 4.170 -0.002 0.000 0.291 265 I C -0.312 175.696 176.117 -0.181 0.000 1.006 265 I CA -0.887 60.265 61.300 -0.245 0.000 1.265 265 I CB 1.105 38.885 38.000 -0.367 0.000 1.387 265 I HN -0.068 nan 8.210 nan 0.000 0.475 266 I N 6.204 126.616 120.570 -0.264 0.000 2.282 266 I HA 0.138 4.307 4.170 -0.002 0.000 0.290 266 I C -0.450 175.542 176.117 -0.209 0.000 1.090 266 I CA -1.109 60.101 61.300 -0.151 0.000 1.231 266 I CB -0.262 37.622 38.000 -0.194 0.000 1.434 266 I HN 0.461 nan 8.210 nan 0.000 0.487 267 W N 5.632 126.841 121.300 -0.151 0.000 2.347 267 W HA 0.407 5.066 4.660 -0.002 0.000 0.333 267 W C 1.536 177.958 176.519 -0.162 0.000 1.383 267 W CA 1.065 58.325 57.345 -0.143 0.000 1.283 267 W CB 0.023 29.428 29.460 -0.091 0.000 1.253 267 W HN 0.878 nan 8.180 nan 0.000 0.563 268 G N 1.867 110.640 108.800 -0.044 0.000 2.179 268 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.260 268 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.260 268 G C 0.614 175.313 174.900 -0.335 0.000 0.977 268 G CA -0.292 44.728 45.100 -0.134 0.000 0.641 268 G HN 1.015 nan 8.290 nan 0.000 0.533 269 G N -0.414 108.169 108.800 -0.360 0.000 2.491 269 G HA2 0.520 4.479 3.960 -0.002 0.000 0.242 269 G HA3 0.520 4.479 3.960 -0.002 0.000 0.242 269 G C -0.525 173.991 174.900 -0.641 0.000 1.266 269 G CA -0.009 44.841 45.100 -0.416 0.000 0.844 269 G HN 0.609 nan 8.290 nan 0.000 0.571 270 H N 0.021 118.965 119.070 -0.209 0.000 2.589 270 H HA 0.349 4.904 4.556 -0.001 0.000 0.351 270 H C -0.797 174.431 175.328 -0.167 0.000 1.074 270 H CA -0.568 55.386 56.048 -0.156 0.000 1.203 270 H CB 1.571 31.312 29.762 -0.034 0.000 1.558 270 H HN 0.374 nan 8.280 nan 0.000 0.522 271 F N 1.869 121.832 119.950 0.022 0.000 2.484 271 F HA 0.085 4.611 4.527 -0.002 0.000 0.360 271 F C 0.417 176.214 175.800 -0.005 0.000 1.101 271 F CA -0.252 57.717 58.000 -0.052 0.000 1.251 271 F CB 0.530 39.448 39.000 -0.138 0.000 1.132 271 F HN 0.241 nan 8.300 nan 0.000 0.570 272 V N 3.899 123.933 119.914 0.201 0.000 2.529 272 V HA -0.072 4.047 4.120 -0.002 0.000 0.292 272 V C 0.347 176.508 176.094 0.112 0.000 1.028 272 V CA -0.427 61.950 62.300 0.129 0.000 1.074 272 V CB 0.442 32.325 31.823 0.099 0.000 0.958 272 V HN 0.582 nan 8.190 nan 0.000 0.481 273 D N 3.874 124.343 120.400 0.115 0.000 2.533 273 D HA -0.054 4.585 4.640 -0.002 0.000 0.236 273 D C 0.445 176.796 176.300 0.084 0.000 1.137 273 D CA 0.569 54.649 54.000 0.132 0.000 0.867 273 D CB 1.459 42.349 40.800 0.151 0.000 1.170 273 D HN 0.286 nan 8.370 nan 0.000 0.474 274 V N 4.592 124.517 119.914 0.020 0.000 3.578 274 V HA 0.197 4.315 4.120 -0.002 0.000 0.290 274 V C -0.118 175.834 176.094 -0.237 0.000 1.376 274 V CA -0.211 62.018 62.300 -0.118 0.000 1.083 274 V CB -0.358 31.353 31.823 -0.187 0.000 0.911 274 V HN 0.369 nan 8.190 nan 0.000 0.433 275 F N 1.070 121.053 119.950 0.055 0.000 2.371 275 F HA 0.486 5.013 4.527 -0.001 0.000 0.363 275 F C 0.852 176.673 175.800 0.035 0.000 1.122 275 F CA -0.183 57.841 58.000 0.041 0.000 1.129 275 F CB 1.256 40.277 39.000 0.035 0.000 1.173 275 F HN -0.061 nan 8.300 nan 0.000 0.489 276 T N 0.843 115.499 114.554 0.170 0.000 2.922 276 T HA 0.542 4.891 4.350 -0.002 0.000 0.281 276 T C -0.325 174.433 174.700 0.097 0.000 1.005 276 T CA -0.862 61.303 62.100 0.107 0.000 0.982 276 T CB 1.460 70.366 68.868 0.063 0.000 1.158 276 T HN 0.367 nan 8.240 nan 0.000 0.566 277 T N 1.112 115.705 114.554 0.066 0.000 2.809 277 T HA 0.659 5.008 4.350 -0.002 0.000 0.284 277 T C 0.536 175.259 174.700 0.038 0.000 0.992 277 T CA -0.700 61.429 62.100 0.049 0.000 0.957 277 T CB 0.691 69.583 68.868 0.040 0.000 0.942 277 T HN 0.689 nan 8.240 nan 0.000 0.439 278 L N 3.993 125.235 121.223 0.032 0.000 2.475 278 L HA 0.624 4.963 4.340 -0.002 0.000 0.212 278 L C -0.731 176.151 176.870 0.019 0.000 1.204 278 L CA -1.240 53.614 54.840 0.024 0.000 0.843 278 L CB -1.141 40.929 42.059 0.020 0.000 1.360 278 L HN 0.608 nan 8.230 nan 0.000 0.527 279 P HA 0.009 nan 4.420 nan 0.000 0.242 279 P C -0.010 177.296 177.300 0.011 0.000 1.197 279 P CA 0.754 63.861 63.100 0.013 0.000 0.765 279 P CB 0.094 31.800 31.700 0.010 0.000 0.936 280 D N -0.201 120.206 120.400 0.012 0.000 2.348 280 D HA 0.085 4.724 4.640 -0.002 0.000 0.211 280 D C 1.740 178.047 176.300 0.010 0.000 0.998 280 D CA 1.028 55.034 54.000 0.010 0.000 0.873 280 D CB -0.301 40.505 40.800 0.009 0.000 0.925 280 D HN 0.207 nan 8.370 nan 0.000 0.524 281 G N 0.166 108.974 108.800 0.013 0.000 2.179 281 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.260 281 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.260 281 G C 0.699 175.609 174.900 0.015 0.000 0.977 281 G CA 0.543 45.651 45.100 0.013 0.000 0.641 281 G HN 0.730 nan 8.290 nan 0.000 0.533 282 R N -0.259 120.252 120.500 0.017 0.000 2.410 282 R HA 0.892 5.231 4.340 -0.002 0.000 0.288 282 R C 0.410 176.729 176.300 0.031 0.000 1.051 282 R CA 1.044 57.156 56.100 0.019 0.000 1.021 282 R CB -0.069 30.241 30.300 0.016 0.000 1.032 282 R HN 1.790 nan 8.270 nan 0.000 0.481 283 R N 0.801 121.323 120.500 0.035 0.000 2.248 283 R HA 0.664 5.003 4.340 -0.002 0.000 0.328 283 R C 0.266 176.612 176.300 0.076 0.000 1.067 283 R CA 0.157 56.293 56.100 0.060 0.000 0.924 283 R CB 0.082 30.413 30.300 0.052 0.000 1.013 283 R HN 1.808 nan 8.270 nan 0.000 0.454 284 A N 2.228 125.104 122.820 0.093 0.000 2.365 284 A HA 0.703 5.022 4.320 -0.002 0.000 0.318 284 A C -0.843 176.794 177.584 0.087 0.000 1.091 284 A CA -0.705 51.377 52.037 0.074 0.000 0.763 284 A CB 1.636 20.660 19.000 0.040 0.000 1.248 284 A HN 1.135 nan 8.150 nan 0.000 0.442 285 L N 1.585 122.825 121.223 0.028 0.000 2.257 285 L HA 0.564 4.903 4.340 -0.002 0.000 0.290 285 L C -0.796 176.017 176.870 -0.097 0.000 1.044 285 L CA -0.039 54.737 54.840 -0.107 0.000 0.810 285 L CB 0.994 42.959 42.059 -0.157 0.000 1.193 285 L HN 0.600 nan 8.230 nan 0.000 0.425 286 D N 4.324 124.667 120.400 -0.096 0.000 2.443 286 D HA 0.197 4.836 4.640 -0.002 0.000 0.221 286 D C 0.884 177.174 176.300 -0.017 0.000 1.097 286 D CA -0.079 53.898 54.000 -0.038 0.000 0.865 286 D CB 0.699 41.496 40.800 -0.004 0.000 1.034 286 D HN 0.673 nan 8.370 nan 0.000 0.511 287 L N 2.693 123.905 121.223 -0.017 0.000 2.376 287 L HA 0.084 4.423 4.340 -0.002 0.000 0.219 287 L C 2.398 179.338 176.870 0.118 0.000 1.133 287 L CA 0.653 55.513 54.840 0.032 0.000 0.816 287 L CB -0.034 41.985 42.059 -0.067 0.000 0.933 287 L HN 0.509 nan 8.230 nan 0.000 0.449 288 G N 1.320 110.163 108.800 0.071 0.000 2.469 288 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.220 288 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.220 288 G C 1.347 176.321 174.900 0.124 0.000 1.136 288 G CA 0.790 45.938 45.100 0.080 0.000 0.759 288 G HN 0.552 nan 8.290 nan 0.000 0.562 289 K N -0.333 120.143 120.400 0.126 0.000 2.493 289 K HA 0.334 4.653 4.320 -0.002 0.000 0.207 289 K C 1.278 177.981 176.600 0.171 0.000 1.033 289 K CA -0.673 55.694 56.287 0.133 0.000 1.161 289 K CB -0.027 32.523 32.500 0.083 0.000 0.873 289 K HN 0.173 nan 8.250 nan 0.000 0.491 290 F N 2.531 122.538 119.950 0.095 0.000 2.186 290 F HA -0.103 4.423 4.527 -0.002 0.000 0.299 290 F C 1.419 177.235 175.800 0.026 0.000 1.090 290 F CA 1.386 59.390 58.000 0.006 0.000 1.307 290 F CB 0.123 39.090 39.000 -0.055 0.000 1.019 290 F HN 0.249 nan 8.300 nan 0.000 0.489 291 H N -0.751 118.376 119.070 0.096 0.000 2.505 291 H HA 0.209 4.764 4.556 -0.002 0.000 0.289 291 H C -0.096 175.297 175.328 0.109 0.000 1.052 291 H CA -0.334 55.768 56.048 0.090 0.000 1.156 291 H CB -0.153 29.704 29.762 0.159 0.000 1.507 291 H HN 0.278 nan 8.280 nan 0.000 0.548 292 E N 1.935 122.259 120.200 0.206 0.000 2.316 292 E HA 0.301 4.650 4.350 -0.002 0.000 0.275 292 E C -0.376 176.296 176.600 0.121 0.000 1.029 292 E CA -0.046 56.440 56.400 0.143 0.000 0.871 292 E CB 1.427 31.194 29.700 0.112 0.000 1.022 292 E HN 0.297 nan 8.360 nan 0.000 0.418 293 I N 2.437 123.033 120.570 0.044 0.000 2.478 293 I HA 0.336 4.505 4.170 -0.002 0.000 0.287 293 I C -0.234 175.872 176.117 -0.019 0.000 1.042 293 I CA -0.735 60.528 61.300 -0.062 0.000 1.067 293 I CB 1.873 39.744 38.000 -0.215 0.000 1.233 293 I HN 0.473 nan 8.210 nan 0.000 0.431 294 A N 5.786 128.613 122.820 0.011 0.000 2.302 294 A HA 0.733 5.052 4.320 -0.002 0.000 0.285 294 A C -0.524 177.100 177.584 0.067 0.000 1.105 294 A CA -0.188 51.891 52.037 0.069 0.000 0.816 294 A CB 1.376 20.440 19.000 0.106 0.000 1.067 294 A HN 0.767 nan 8.150 nan 0.000 0.489 295 Q N 0.255 120.113 119.800 0.097 0.000 2.403 295 Q HA 0.198 4.537 4.340 -0.002 0.000 0.267 295 Q C -1.443 174.602 176.000 0.075 0.000 0.991 295 Q CA -0.660 55.164 55.803 0.034 0.000 0.906 295 Q CB 1.350 30.050 28.738 -0.064 0.000 1.422 295 Q HN 1.019 nan 8.270 nan 0.000 0.400 296 H N 3.253 122.278 119.070 -0.075 0.000 2.546 296 H HA 0.392 4.947 4.556 -0.002 0.000 0.365 296 H C -1.094 174.048 175.328 -0.309 0.000 1.220 296 H CA 0.431 56.432 56.048 -0.077 0.000 1.386 296 H CB 0.871 30.575 29.762 -0.097 0.000 1.510 296 H HN 0.684 nan 8.280 nan 0.000 0.591 297 H N 1.483 120.045 119.070 -0.847 0.000 2.928 297 H HA 0.269 4.823 4.556 -0.002 0.000 0.371 297 H C -0.198 174.687 175.328 -0.738 0.000 1.186 297 H CA -0.811 54.880 56.048 -0.596 0.000 1.134 297 H CB 1.916 31.515 29.762 -0.272 0.000 1.824 297 H HN 0.671 nan 8.280 nan 0.000 0.554 298 H N -0.256 118.834 119.070 0.035 0.000 2.630 298 H HA 0.167 4.722 4.556 -0.002 0.000 0.343 298 H C 0.625 176.037 175.328 0.139 0.000 1.232 298 H CA -0.475 55.629 56.048 0.095 0.000 1.294 298 H CB 1.282 31.127 29.762 0.139 0.000 1.746 298 H HN 0.636 nan 8.280 nan 0.000 0.593 299 H N 0.000 119.177 119.070 0.179 0.000 2.539 299 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 299 H CA 0.000 56.103 56.048 0.092 0.000 1.023 299 H CB 0.000 29.806 29.762 0.073 0.000 1.292 299 H HN 0.000 nan 8.280 nan 0.000 0.496