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 1tqi_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIAELYGKM GKHSWRIMDA IFKNLWDYEY VPLQLISSHA RIGEEKARNI DATA SEQUENCE LKYLSDLRVV QNRQKDYEGS TFTFIGLSLY SLHRLVRSGK VDAIGKLMGE DATA SEQUENCE GKESAVFNCY SEKFGECVVK FHKVXXXXXX KVKEXXXXXX XHFSVLAIRS DATA SEQUENCE ARNEFRALQK LQGLAVPKVY AWEGNAVLME LIDAKELYRV RVENPDEVLD DATA SEQUENCE MILEEVAKFY HRGIVHGDLS QYNVLVSEEG IWIIDFPQSV EVGEEGWREI DATA SEQUENCE LERDVRNIIT YFSRTYRTEK DINSAIDRIL QE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.329 176.300 0.049 0.000 1.140 1 M CA 0.000 55.318 55.300 0.030 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 N N 3.840 122.579 118.700 0.065 0.000 2.415 2 N HA 0.158 4.900 4.740 0.003 0.000 0.248 2 N C 0.555 176.105 175.510 0.067 0.000 1.271 2 N CA -0.292 52.813 53.050 0.093 0.000 0.913 2 N CB 0.780 39.336 38.487 0.116 0.000 1.129 2 N HN 0.854 nan 8.380 nan 0.000 0.444 3 I N -0.296 120.309 120.570 0.058 0.000 2.394 3 I HA -0.181 3.990 4.170 0.003 0.000 0.251 3 I C 1.940 178.077 176.117 0.034 0.000 1.136 3 I CA 1.216 62.498 61.300 -0.030 0.000 1.425 3 I CB -0.337 37.516 38.000 -0.245 0.000 1.079 3 I HN 0.762 nan 8.210 nan 0.000 0.425 4 A N 0.175 123.025 122.820 0.049 0.000 1.902 4 A HA -0.251 4.071 4.320 0.003 0.000 0.217 4 A C 2.235 179.890 177.584 0.118 0.000 1.181 4 A CA 1.881 53.962 52.037 0.073 0.000 0.623 4 A CB -0.624 18.408 19.000 0.053 0.000 0.818 4 A HN 0.554 nan 8.150 nan 0.000 0.443 5 E N -1.006 119.248 120.200 0.090 0.000 2.107 5 E HA -0.124 4.228 4.350 0.003 0.000 0.191 5 E C 1.928 178.574 176.600 0.076 0.000 0.982 5 E CA 0.883 57.331 56.400 0.081 0.000 0.809 5 E CB -0.158 29.576 29.700 0.057 0.000 0.756 5 E HN 0.464 nan 8.360 nan 0.000 0.459 6 L N 0.410 121.668 121.223 0.059 0.000 2.042 6 L HA -0.218 4.124 4.340 0.003 0.000 0.210 6 L C 2.119 179.012 176.870 0.037 0.000 1.076 6 L CA 1.756 56.604 54.840 0.013 0.000 0.749 6 L CB -0.757 41.293 42.059 -0.014 0.000 0.893 6 L HN 0.173 nan 8.230 nan 0.000 0.432 7 Y N 0.076 120.388 120.300 0.020 0.000 2.165 7 Y HA -0.188 4.363 4.550 0.003 0.000 0.286 7 Y C 2.299 178.261 175.900 0.104 0.000 1.155 7 Y CA 1.973 60.144 58.100 0.118 0.000 1.164 7 Y CB -0.634 37.920 38.460 0.158 0.000 0.978 7 Y HN 0.252 nan 8.280 nan 0.000 0.513 8 G N -0.259 108.703 108.800 0.270 0.000 2.470 8 G HA2 -0.238 3.724 3.960 0.003 0.000 0.220 8 G HA3 -0.238 3.724 3.960 0.003 0.000 0.220 8 G C 1.514 176.448 174.900 0.056 0.000 1.121 8 G CA 0.706 45.912 45.100 0.177 0.000 0.766 8 G HN 0.374 nan 8.290 nan 0.000 0.553 9 K N -0.382 120.017 120.400 -0.002 0.000 2.487 9 K HA 0.167 4.489 4.320 0.003 0.000 0.192 9 K C 0.348 176.881 176.600 -0.111 0.000 1.027 9 K CA 0.062 56.335 56.287 -0.024 0.000 1.054 9 K CB 0.100 32.597 32.500 -0.005 0.000 0.824 9 K HN 0.243 nan 8.250 nan 0.000 0.510 10 M N 1.116 120.542 119.600 -0.290 0.000 2.144 10 M HA 0.213 4.695 4.480 0.003 0.000 0.356 10 M C 0.637 176.675 176.300 -0.437 0.000 1.217 10 M CA -0.326 54.613 55.300 -0.602 0.000 1.087 10 M CB 0.917 32.652 32.600 -1.441 0.000 1.609 10 M HN 0.002 nan 8.290 nan 0.000 0.467 11 G N 2.349 110.947 108.800 -0.337 0.000 2.531 11 G HA2 0.402 4.363 3.960 0.003 0.000 0.313 11 G HA3 0.402 4.363 3.960 0.003 0.000 0.313 11 G C 0.613 175.423 174.900 -0.150 0.000 1.238 11 G CA -0.517 44.497 45.100 -0.144 0.000 0.994 11 G HN 0.752 nan 8.290 nan 0.000 0.493 12 K N -1.014 119.381 120.400 -0.008 0.000 2.063 12 K HA -0.131 4.190 4.320 0.003 0.000 0.208 12 K C 2.101 178.673 176.600 -0.047 0.000 1.048 12 K CA 1.649 57.951 56.287 0.025 0.000 0.928 12 K CB -0.185 32.265 32.500 -0.083 0.000 0.713 12 K HN 0.619 nan 8.250 nan 0.000 0.442 13 H N -0.191 118.888 119.070 0.016 0.000 2.387 13 H HA -0.027 4.530 4.556 0.003 0.000 0.299 13 H C 2.298 177.611 175.328 -0.026 0.000 1.090 13 H CA 1.391 57.445 56.048 0.010 0.000 1.332 13 H CB 0.067 29.824 29.762 -0.009 0.000 1.386 13 H HN 0.057 nan 8.280 nan 0.000 0.516 14 S N -0.298 115.389 115.700 -0.021 0.000 2.359 14 S HA -0.196 4.276 4.470 0.003 0.000 0.224 14 S C 1.659 176.171 174.600 -0.146 0.000 1.035 14 S CA 1.328 59.423 58.200 -0.174 0.000 1.018 14 S CB -0.364 62.601 63.200 -0.392 0.000 0.876 14 S HN 0.524 nan 8.310 nan 0.000 0.448 15 W N 1.439 122.691 121.300 -0.079 0.000 2.388 15 W HA 0.018 4.679 4.660 0.003 0.000 0.294 15 W C 2.609 179.149 176.519 0.035 0.000 1.212 15 W CA 0.094 57.378 57.345 -0.101 0.000 1.271 15 W CB -0.166 29.117 29.460 -0.296 0.000 1.126 15 W HN 0.162 nan 8.180 nan 0.000 0.535 16 R N -0.070 120.581 120.500 0.252 0.000 2.096 16 R HA -0.161 4.181 4.340 0.003 0.000 0.235 16 R C 2.016 178.411 176.300 0.158 0.000 1.127 16 R CA 1.225 57.449 56.100 0.207 0.000 0.968 16 R CB -0.542 29.857 30.300 0.165 0.000 0.861 16 R HN 0.164 nan 8.270 nan 0.000 0.440 17 I N 0.607 121.241 120.570 0.106 0.000 2.226 17 I HA -0.263 3.908 4.170 0.003 0.000 0.245 17 I C 2.241 178.354 176.117 -0.007 0.000 1.100 17 I CA 1.638 62.960 61.300 0.037 0.000 1.374 17 I CB -0.609 37.394 38.000 0.005 0.000 1.057 17 I HN 0.287 nan 8.210 nan 0.000 0.413 18 M N -0.058 119.570 119.600 0.048 0.000 2.175 18 M HA -0.220 4.262 4.480 0.003 0.000 0.264 18 M C 1.880 178.128 176.300 -0.086 0.000 1.063 18 M CA 1.700 57.015 55.300 0.025 0.000 1.119 18 M CB -0.457 32.302 32.600 0.264 0.000 1.377 18 M HN 0.136 nan 8.290 nan 0.000 0.415 19 D N 0.474 120.911 120.400 0.061 0.000 2.117 19 D HA -0.126 4.516 4.640 0.003 0.000 0.197 19 D C 1.860 178.152 176.300 -0.014 0.000 0.987 19 D CA 1.729 55.807 54.000 0.130 0.000 0.829 19 D CB 0.140 41.120 40.800 0.300 0.000 0.961 19 D HN 0.275 nan 8.370 nan 0.000 0.460 20 A N 0.114 122.861 122.820 -0.123 0.000 1.902 20 A HA -0.118 4.204 4.320 0.003 0.000 0.217 20 A C 2.407 179.847 177.584 -0.241 0.000 1.181 20 A CA 1.275 53.084 52.037 -0.380 0.000 0.623 20 A CB -0.808 18.100 19.000 -0.154 0.000 0.818 20 A HN 0.383 nan 8.150 nan 0.000 0.443 21 I N -2.001 118.459 120.570 -0.182 0.000 2.127 21 I HA -0.257 3.914 4.170 0.003 0.000 0.241 21 I C 2.355 178.449 176.117 -0.038 0.000 1.075 21 I CA 1.815 62.983 61.300 -0.220 0.000 1.334 21 I CB -0.475 37.194 38.000 -0.551 0.000 1.040 21 I HN 0.411 nan 8.210 nan 0.000 0.405 22 F N 2.159 122.078 119.950 -0.053 0.000 2.120 22 F HA -0.254 4.274 4.527 0.003 0.000 0.300 22 F C 2.371 178.244 175.800 0.121 0.000 1.095 22 F CA 1.750 59.828 58.000 0.130 0.000 1.249 22 F CB -0.189 38.801 39.000 -0.017 0.000 0.995 22 F HN -0.107 nan 8.300 nan 0.000 0.480 23 K N -0.067 120.435 120.400 0.170 0.000 2.486 23 K HA -0.011 4.311 4.320 0.003 0.000 0.194 23 K C 0.675 177.418 176.600 0.237 0.000 1.033 23 K CA 0.560 56.947 56.287 0.166 0.000 1.004 23 K CB -0.331 32.277 32.500 0.180 0.000 0.798 23 K HN 0.423 nan 8.250 nan 0.000 0.495 24 N N 0.421 119.177 118.700 0.092 0.000 2.177 24 N HA 0.109 4.851 4.740 0.003 0.000 0.218 24 N C 1.378 176.842 175.510 -0.077 0.000 1.182 24 N CA 0.011 53.075 53.050 0.024 0.000 0.882 24 N CB 0.584 39.083 38.487 0.021 0.000 1.052 24 N HN 0.081 nan 8.380 nan 0.000 0.519 25 L N 0.772 121.985 121.223 -0.016 0.000 2.265 25 L HA -0.081 4.260 4.340 0.003 0.000 0.215 25 L C 2.419 179.295 176.870 0.009 0.000 1.117 25 L CA 0.913 55.748 54.840 -0.008 0.000 0.782 25 L CB -0.379 41.670 42.059 -0.017 0.000 0.914 25 L HN 0.432 nan 8.230 nan 0.000 0.441 26 W N 1.172 122.464 121.300 -0.013 0.000 2.465 26 W HA -0.117 4.545 4.660 0.003 0.000 0.268 26 W C 0.841 177.348 176.519 -0.020 0.000 1.242 26 W CA 1.093 58.428 57.345 -0.017 0.000 1.248 26 W CB -0.526 28.920 29.460 -0.023 0.000 1.118 26 W HN 0.397 nan 8.180 nan 0.000 0.587 27 D N -1.843 118.064 120.400 -0.822 0.000 2.539 27 D HA 0.086 4.728 4.640 0.003 0.000 0.232 27 D C -0.909 174.896 176.300 -0.825 0.000 1.256 27 D CA -0.160 53.300 54.000 -0.899 0.000 0.810 27 D CB -0.937 38.925 40.800 -1.564 0.000 1.090 27 D HN 0.042 nan 8.370 nan 0.000 0.519 28 Y N 0.555 120.699 120.300 -0.261 0.000 2.470 28 Y HA 0.281 4.833 4.550 0.003 0.000 0.341 28 Y C 1.192 177.058 175.900 -0.057 0.000 1.021 28 Y CA -1.025 57.009 58.100 -0.110 0.000 1.025 28 Y CB 2.299 40.701 38.460 -0.097 0.000 1.266 28 Y HN -0.276 nan 8.280 nan 0.000 0.448 29 E N 2.087 122.364 120.200 0.128 0.000 2.007 29 E HA -0.143 4.208 4.350 0.003 0.000 0.194 29 E C -0.638 175.882 176.600 -0.135 0.000 0.999 29 E CA 1.359 57.743 56.400 -0.027 0.000 0.811 29 E CB 0.082 29.745 29.700 -0.062 0.000 0.762 29 E HN 0.628 nan 8.360 nan 0.000 0.450 30 Y N 0.471 120.821 120.300 0.085 0.000 2.385 30 Y HA 0.267 4.819 4.550 0.003 0.000 0.341 30 Y C -0.645 175.284 175.900 0.049 0.000 0.965 30 Y CA -0.989 57.123 58.100 0.021 0.000 1.180 30 Y CB 1.567 39.976 38.460 -0.084 0.000 1.139 30 Y HN -0.169 nan 8.280 nan 0.000 0.502 31 V N 6.855 126.776 119.914 0.012 0.000 2.521 31 V HA 0.106 4.228 4.120 0.003 0.000 0.286 31 V C -2.052 173.957 176.094 -0.141 0.000 1.034 31 V CA -1.927 60.264 62.300 -0.181 0.000 1.045 31 V CB 0.315 32.038 31.823 -0.167 0.000 0.974 31 V HN 0.553 nan 8.190 nan 0.000 0.480 32 P HA 0.032 nan 4.420 nan 0.000 0.268 32 P C 0.734 177.977 177.300 -0.095 0.000 1.204 32 P CA -0.253 62.780 63.100 -0.111 0.000 0.768 32 P CB 0.681 32.180 31.700 -0.336 0.000 0.842 33 L N 4.268 125.478 121.223 -0.023 0.000 2.051 33 L HA -0.296 4.046 4.340 0.003 0.000 0.214 33 L C 2.030 178.879 176.870 -0.035 0.000 1.076 33 L CA 2.192 57.014 54.840 -0.031 0.000 0.758 33 L CB -1.155 40.895 42.059 -0.014 0.000 0.890 33 L HN 0.302 nan 8.230 nan 0.000 0.433 34 Q N -1.172 118.604 119.800 -0.041 0.000 2.170 34 Q HA -0.163 4.179 4.340 0.003 0.000 0.203 34 Q C 2.055 178.041 176.000 -0.022 0.000 0.976 34 Q CA 1.744 57.529 55.803 -0.029 0.000 0.858 34 Q CB -0.368 28.350 28.738 -0.033 0.000 0.907 34 Q HN 0.491 nan 8.270 nan 0.000 0.433 35 L N -0.348 120.844 121.223 -0.052 0.000 2.209 35 L HA 0.048 4.390 4.340 0.003 0.000 0.207 35 L C 1.675 178.557 176.870 0.021 0.000 1.094 35 L CA 1.128 55.959 54.840 -0.017 0.000 0.790 35 L CB -0.112 41.896 42.059 -0.085 0.000 0.932 35 L HN 0.217 nan 8.230 nan 0.000 0.447 36 I N -1.381 119.173 120.570 -0.026 0.000 2.163 36 I HA -0.339 3.832 4.170 0.003 0.000 0.243 36 I C 2.660 178.802 176.117 0.041 0.000 1.085 36 I CA 1.630 62.922 61.300 -0.013 0.000 1.347 36 I CB -0.568 37.400 38.000 -0.054 0.000 1.044 36 I HN 0.310 nan 8.210 nan 0.000 0.408 37 S N 0.555 116.271 115.700 0.026 0.000 2.356 37 S HA -0.215 4.257 4.470 0.003 0.000 0.223 37 S C 2.302 176.940 174.600 0.063 0.000 1.032 37 S CA 2.131 60.353 58.200 0.038 0.000 1.005 37 S CB -0.404 62.806 63.200 0.016 0.000 0.867 37 S HN 0.610 nan 8.310 nan 0.000 0.449 38 S N 0.471 116.210 115.700 0.064 0.000 2.383 38 S HA -0.173 4.298 4.470 0.003 0.000 0.227 38 S C 2.050 176.714 174.600 0.107 0.000 1.026 38 S CA 1.319 59.561 58.200 0.070 0.000 0.981 38 S CB -1.076 62.158 63.200 0.057 0.000 0.818 38 S HN 0.772 nan 8.310 nan 0.000 0.472 39 H N 2.072 121.170 119.070 0.047 0.000 2.389 39 H HA 0.215 4.772 4.556 0.003 0.000 0.299 39 H C 2.093 177.463 175.328 0.071 0.000 1.081 39 H CA 1.624 57.713 56.048 0.068 0.000 1.345 39 H CB -0.630 29.181 29.762 0.083 0.000 1.393 39 H HN 0.534 nan 8.280 nan 0.000 0.520 40 A N 0.673 123.659 122.820 0.275 0.000 2.169 40 A HA 0.072 4.394 4.320 0.003 0.000 0.212 40 A C 1.108 178.776 177.584 0.140 0.000 1.153 40 A CA 0.384 52.556 52.037 0.224 0.000 0.756 40 A CB -0.196 18.901 19.000 0.163 0.000 0.813 40 A HN 0.521 nan 8.150 nan 0.000 0.471 41 R N -1.510 119.051 120.500 0.101 0.000 3.336 41 R HA -0.156 4.185 4.340 0.003 0.000 0.260 41 R C -1.152 175.195 176.300 0.079 0.000 1.032 41 R CA 0.962 57.105 56.100 0.072 0.000 0.693 41 R CB -2.208 28.129 30.300 0.060 0.000 1.134 41 R HN 0.560 nan 8.270 nan 0.000 0.433 42 I N -0.400 120.213 120.570 0.073 0.000 2.533 42 I HA 0.311 4.482 4.170 0.003 0.000 0.290 42 I C 1.228 177.361 176.117 0.026 0.000 1.056 42 I CA -0.771 60.561 61.300 0.054 0.000 1.057 42 I CB 2.005 40.044 38.000 0.066 0.000 1.240 42 I HN 0.170 nan 8.210 nan 0.000 0.423 43 G N 3.470 112.275 108.800 0.007 0.000 2.559 43 G HA2 0.023 3.985 3.960 0.003 0.000 0.235 43 G HA3 0.023 3.985 3.960 0.003 0.000 0.235 43 G C 0.582 175.478 174.900 -0.007 0.000 1.266 43 G CA -0.120 44.979 45.100 -0.001 0.000 0.847 43 G HN 0.839 nan 8.290 nan 0.000 0.583 44 E N -0.108 120.089 120.200 -0.006 0.000 2.070 44 E HA -0.210 4.141 4.350 0.003 0.000 0.197 44 E C 2.163 178.753 176.600 -0.018 0.000 1.004 44 E CA 1.506 57.900 56.400 -0.010 0.000 0.805 44 E CB 0.057 29.751 29.700 -0.009 0.000 0.744 44 E HN 0.812 nan 8.360 nan 0.000 0.451 45 E N 1.209 121.397 120.200 -0.021 0.000 2.072 45 E HA -0.233 4.119 4.350 0.003 0.000 0.191 45 E C 2.058 178.637 176.600 -0.035 0.000 0.985 45 E CA 1.052 57.436 56.400 -0.027 0.000 0.801 45 E CB 0.024 29.708 29.700 -0.027 0.000 0.750 45 E HN 0.032 nan 8.360 nan 0.000 0.452 46 K N 0.181 120.556 120.400 -0.042 0.000 2.057 46 K HA -0.109 4.213 4.320 0.003 0.000 0.207 46 K C 2.090 178.662 176.600 -0.047 0.000 1.049 46 K CA 1.131 57.382 56.287 -0.060 0.000 0.931 46 K CB -0.177 32.273 32.500 -0.083 0.000 0.714 46 K HN 0.163 nan 8.250 nan 0.000 0.440 47 A N 1.557 124.359 122.820 -0.029 0.000 1.883 47 A HA -0.211 4.111 4.320 0.003 0.000 0.217 47 A C 2.142 179.712 177.584 -0.023 0.000 1.186 47 A CA 1.660 53.686 52.037 -0.018 0.000 0.624 47 A CB -0.639 18.357 19.000 -0.008 0.000 0.822 47 A HN 0.387 nan 8.150 nan 0.000 0.444 48 R N -0.310 120.175 120.500 -0.024 0.000 2.094 48 R HA -0.207 4.135 4.340 0.003 0.000 0.239 48 R C 1.897 178.185 176.300 -0.021 0.000 1.137 48 R CA 1.973 58.058 56.100 -0.024 0.000 0.943 48 R CB -0.396 29.890 30.300 -0.024 0.000 0.850 48 R HN 0.535 nan 8.270 nan 0.000 0.433 49 N N 0.683 119.368 118.700 -0.025 0.000 2.104 49 N HA -0.177 4.565 4.740 0.003 0.000 0.190 49 N C 1.876 177.385 175.510 -0.001 0.000 1.024 49 N CA 1.619 54.655 53.050 -0.024 0.000 0.853 49 N CB -0.299 38.160 38.487 -0.048 0.000 1.008 49 N HN 0.314 nan 8.380 nan 0.000 0.424 50 I N 0.760 121.325 120.570 -0.008 0.000 2.163 50 I HA -0.253 3.919 4.170 0.003 0.000 0.243 50 I C 1.997 178.134 176.117 0.032 0.000 1.085 50 I CA 0.916 62.229 61.300 0.022 0.000 1.347 50 I CB -0.272 37.729 38.000 0.001 0.000 1.044 50 I HN 0.053 nan 8.210 nan 0.000 0.408 51 L N 0.348 121.568 121.223 -0.005 0.000 2.083 51 L HA -0.205 4.136 4.340 0.003 0.000 0.209 51 L C 2.507 179.367 176.870 -0.016 0.000 1.083 51 L CA 1.443 56.266 54.840 -0.028 0.000 0.752 51 L CB -0.538 41.494 42.059 -0.046 0.000 0.899 51 L HN 0.160 nan 8.230 nan 0.000 0.433 52 K N -1.048 119.356 120.400 0.008 0.000 2.057 52 K HA -0.218 4.103 4.320 0.003 0.000 0.206 52 K C 2.151 178.786 176.600 0.059 0.000 1.050 52 K CA 1.503 57.801 56.287 0.018 0.000 0.935 52 K CB -0.320 32.191 32.500 0.019 0.000 0.715 52 K HN 0.153 nan 8.250 nan 0.000 0.439 53 Y N 1.877 122.140 120.300 -0.061 0.000 2.200 53 Y HA -0.123 4.429 4.550 0.003 0.000 0.290 53 Y C 1.734 177.591 175.900 -0.072 0.000 1.137 53 Y CA 1.134 59.195 58.100 -0.065 0.000 1.163 53 Y CB -0.256 38.161 38.460 -0.072 0.000 0.988 53 Y HN -0.081 nan 8.280 nan 0.000 0.518 54 L N -0.950 120.192 121.223 -0.135 0.000 2.079 54 L HA -0.248 4.093 4.340 0.003 0.000 0.210 54 L C 2.786 179.548 176.870 -0.180 0.000 1.081 54 L CA 1.715 56.423 54.840 -0.219 0.000 0.752 54 L CB -0.919 41.062 42.059 -0.130 0.000 0.896 54 L HN 0.234 nan 8.230 nan 0.000 0.433 55 S N -0.254 115.378 115.700 -0.113 0.000 2.368 55 S HA -0.199 4.272 4.470 0.003 0.000 0.225 55 S C 1.623 176.161 174.600 -0.102 0.000 1.030 55 S CA 1.572 59.721 58.200 -0.086 0.000 0.999 55 S CB -0.205 62.964 63.200 -0.053 0.000 0.844 55 S HN 0.405 nan 8.310 nan 0.000 0.459 56 D N 1.246 121.575 120.400 -0.118 0.000 2.178 56 D HA -0.024 4.618 4.640 0.003 0.000 0.201 56 D C 1.550 177.747 176.300 -0.171 0.000 0.980 56 D CA 0.841 54.775 54.000 -0.110 0.000 0.842 56 D CB -0.301 40.456 40.800 -0.071 0.000 0.948 56 D HN 0.426 nan 8.370 nan 0.000 0.472 57 L N 0.549 121.598 121.223 -0.291 0.000 2.627 57 L HA 0.124 4.466 4.340 0.003 0.000 0.233 57 L C 0.217 176.988 176.870 -0.165 0.000 1.144 57 L CA -0.022 54.655 54.840 -0.271 0.000 0.892 57 L CB -0.104 41.704 42.059 -0.418 0.000 1.039 57 L HN -0.070 nan 8.230 nan 0.000 0.442 58 R N -1.760 118.667 120.500 -0.123 0.000 3.641 58 R HA -0.161 4.180 4.340 0.003 0.000 0.286 58 R C 0.850 177.114 176.300 -0.061 0.000 1.153 58 R CA 0.617 56.672 56.100 -0.074 0.000 0.775 58 R CB -2.692 27.578 30.300 -0.050 0.000 1.215 58 R HN 0.248 nan 8.270 nan 0.000 0.474 59 V N -0.186 119.683 119.914 -0.074 0.000 2.685 59 V HA 0.007 4.128 4.120 0.003 0.000 0.244 59 V C 1.319 177.437 176.094 0.038 0.000 1.054 59 V CA 1.478 63.765 62.300 -0.021 0.000 1.076 59 V CB 0.597 32.378 31.823 -0.070 0.000 0.725 59 V HN 0.333 nan 8.190 nan 0.000 0.467 60 V N -1.755 118.141 119.914 -0.031 0.000 3.074 60 V HA 0.628 4.750 4.120 0.003 0.000 0.314 60 V C -0.879 175.189 176.094 -0.043 0.000 1.117 60 V CA -0.776 61.490 62.300 -0.055 0.000 1.014 60 V CB 2.035 33.780 31.823 -0.129 0.000 1.057 60 V HN 0.268 nan 8.190 nan 0.000 0.438 61 Q N 2.267 122.048 119.800 -0.032 0.000 2.333 61 Q HA 0.482 4.824 4.340 0.003 0.000 0.268 61 Q C -1.362 174.695 176.000 0.095 0.000 1.007 61 Q CA -0.610 55.211 55.803 0.030 0.000 0.810 61 Q CB 1.486 30.263 28.738 0.065 0.000 1.264 61 Q HN 0.909 nan 8.270 nan 0.000 0.452 62 N N 3.554 122.280 118.700 0.043 0.000 2.399 62 N HA 0.494 5.235 4.740 0.003 0.000 0.295 62 N C -0.943 174.531 175.510 -0.061 0.000 1.048 62 N CA -0.343 52.713 53.050 0.009 0.000 0.886 62 N CB 1.613 40.080 38.487 -0.034 0.000 1.185 62 N HN 0.500 nan 8.380 nan 0.000 0.487 63 R N 0.524 120.917 120.500 -0.178 0.000 2.837 63 R HA 0.351 4.693 4.340 0.003 0.000 0.271 63 R C -0.075 176.027 176.300 -0.330 0.000 0.993 63 R CA -0.436 55.459 56.100 -0.341 0.000 0.931 63 R CB 1.827 31.696 30.300 -0.719 0.000 1.206 63 R HN 0.617 nan 8.270 nan 0.000 0.474 64 Q N 0.262 119.890 119.800 -0.286 0.000 1.983 64 Q HA 0.128 4.470 4.340 0.003 0.000 0.204 64 Q C 0.745 176.629 176.000 -0.194 0.000 0.789 64 Q CA -0.311 55.356 55.803 -0.227 0.000 1.007 64 Q CB 0.823 29.479 28.738 -0.137 0.000 1.229 64 Q HN 0.464 nan 8.270 nan 0.000 0.431 65 K N 1.513 121.776 120.400 -0.228 0.000 1.985 65 K HA -0.166 4.155 4.320 0.003 0.000 0.210 65 K C 0.818 177.348 176.600 -0.116 0.000 1.047 65 K CA 2.206 58.399 56.287 -0.157 0.000 0.932 65 K CB 0.249 32.651 32.500 -0.163 0.000 0.716 65 K HN 0.135 nan 8.250 nan 0.000 0.439 66 D N -1.504 118.808 120.400 -0.146 0.000 2.324 66 D HA 0.055 4.696 4.640 0.003 0.000 0.212 66 D C -0.092 176.271 176.300 0.105 0.000 0.984 66 D CA 0.582 54.581 54.000 -0.002 0.000 0.885 66 D CB 0.560 41.415 40.800 0.092 0.000 0.996 66 D HN 0.282 nan 8.370 nan 0.000 0.505 67 Y N -1.499 118.753 120.300 -0.079 0.000 2.677 67 Y HA 0.401 4.953 4.550 0.003 0.000 0.334 67 Y C -1.103 174.744 175.900 -0.089 0.000 1.196 67 Y CA -1.266 56.791 58.100 -0.073 0.000 1.059 67 Y CB 0.562 38.983 38.460 -0.063 0.000 1.315 67 Y HN -0.396 nan 8.280 nan 0.000 0.455 68 E N 1.376 121.597 120.200 0.034 0.000 2.029 68 E HA 0.466 4.818 4.350 0.003 0.000 0.276 68 E C -0.328 176.269 176.600 -0.006 0.000 1.163 68 E CA -0.002 56.371 56.400 -0.045 0.000 0.909 68 E CB 0.557 30.253 29.700 -0.006 0.000 1.046 68 E HN 0.847 nan 8.360 nan 0.000 0.406 69 G N 1.312 110.012 108.800 -0.167 0.000 2.642 69 G HA2 0.551 4.512 3.960 0.003 0.000 0.293 69 G HA3 0.551 4.512 3.960 0.003 0.000 0.293 69 G C -0.921 174.018 174.900 0.065 0.000 1.341 69 G CA -0.418 44.664 45.100 -0.030 0.000 0.916 69 G HN 0.313 nan 8.290 nan 0.000 0.474 70 S N -1.004 114.754 115.700 0.097 0.000 2.549 70 S HA 0.842 5.313 4.470 0.003 0.000 0.280 70 S C -0.551 173.953 174.600 -0.160 0.000 1.109 70 S CA -0.600 57.617 58.200 0.029 0.000 0.905 70 S CB 2.183 65.329 63.200 -0.091 0.000 1.081 70 S HN 0.814 nan 8.310 nan 0.000 0.477 71 T N 0.799 115.176 114.554 -0.295 0.000 2.812 71 T HA 0.711 5.063 4.350 0.003 0.000 0.294 71 T C -1.420 173.081 174.700 -0.331 0.000 1.159 71 T CA -0.559 61.277 62.100 -0.440 0.000 1.008 71 T CB 0.307 68.776 68.868 -0.664 0.000 1.289 71 T HN 0.282 nan 8.240 nan 0.000 0.514 72 F N 2.321 122.241 119.950 -0.050 0.000 2.418 72 F HA 0.390 4.918 4.527 0.003 0.000 0.341 72 F C 1.700 177.488 175.800 -0.021 0.000 1.120 72 F CA -0.311 57.695 58.000 0.011 0.000 1.232 72 F CB 0.767 39.842 39.000 0.124 0.000 1.175 72 F HN 0.584 nan 8.300 nan 0.000 0.569 73 T N -0.517 114.134 114.554 0.161 0.000 2.824 73 T HA 0.145 4.497 4.350 0.003 0.000 0.277 73 T C 0.932 175.664 174.700 0.052 0.000 0.975 73 T CA -0.434 61.663 62.100 -0.005 0.000 0.966 73 T CB 0.408 69.269 68.868 -0.012 0.000 1.054 73 T HN 0.490 nan 8.240 nan 0.000 0.533 74 F N 0.477 120.268 119.950 -0.264 0.000 2.095 74 F HA -0.025 4.503 4.527 0.003 0.000 0.298 74 F C 2.023 177.866 175.800 0.071 0.000 1.104 74 F CA 1.066 59.091 58.000 0.041 0.000 1.232 74 F CB -0.703 38.321 39.000 0.041 0.000 0.987 74 F HN 0.558 nan 8.300 nan 0.000 0.475 75 I N 0.252 120.707 120.570 -0.190 0.000 2.163 75 I HA -0.298 3.874 4.170 0.003 0.000 0.243 75 I C 2.722 178.693 176.117 -0.244 0.000 1.085 75 I CA 1.671 62.792 61.300 -0.298 0.000 1.347 75 I CB -1.250 36.682 38.000 -0.113 0.000 1.044 75 I HN 0.347 nan 8.210 nan 0.000 0.408 76 G N 0.500 109.265 108.800 -0.059 0.000 2.402 76 G HA2 -0.232 3.729 3.960 0.003 0.000 0.216 76 G HA3 -0.232 3.729 3.960 0.003 0.000 0.216 76 G C 1.606 176.471 174.900 -0.059 0.000 1.162 76 G CA 0.422 45.569 45.100 0.078 0.000 0.777 76 G HN 0.260 nan 8.290 nan 0.000 0.539 77 L N 1.185 122.323 121.223 -0.141 0.000 2.083 77 L HA 0.043 4.385 4.340 0.003 0.000 0.209 77 L C 2.846 179.570 176.870 -0.243 0.000 1.083 77 L CA 2.178 56.775 54.840 -0.406 0.000 0.752 77 L CB -0.589 41.473 42.059 0.005 0.000 0.899 77 L HN 0.157 nan 8.230 nan 0.000 0.433 78 S N -0.402 115.087 115.700 -0.352 0.000 2.356 78 S HA -0.173 4.299 4.470 0.003 0.000 0.223 78 S C 1.837 176.131 174.600 -0.510 0.000 1.032 78 S CA 1.574 59.380 58.200 -0.656 0.000 1.005 78 S CB -0.607 61.768 63.200 -1.375 0.000 0.867 78 S HN 0.488 nan 8.310 nan 0.000 0.449 79 L N 0.548 121.564 121.223 -0.345 0.000 2.083 79 L HA -0.099 4.243 4.340 0.003 0.000 0.209 79 L C 2.094 179.041 176.870 0.128 0.000 1.083 79 L CA 1.688 56.494 54.840 -0.057 0.000 0.752 79 L CB -0.626 41.443 42.059 0.017 0.000 0.899 79 L HN 0.354 nan 8.230 nan 0.000 0.433 80 Y N -0.418 119.853 120.300 -0.049 0.000 2.200 80 Y HA -0.206 4.345 4.550 0.003 0.000 0.290 80 Y C 2.592 178.380 175.900 -0.187 0.000 1.137 80 Y CA 1.768 59.824 58.100 -0.074 0.000 1.163 80 Y CB -0.443 37.850 38.460 -0.278 0.000 0.988 80 Y HN 0.240 nan 8.280 nan 0.000 0.518 81 S N 0.382 115.923 115.700 -0.265 0.000 2.382 81 S HA -0.181 4.291 4.470 0.003 0.000 0.228 81 S C 1.895 176.389 174.600 -0.176 0.000 1.027 81 S CA 1.363 59.407 58.200 -0.261 0.000 0.991 81 S CB -0.731 62.478 63.200 0.015 0.000 0.823 81 S HN 0.476 nan 8.310 nan 0.000 0.469 82 L N 1.634 122.860 121.223 0.006 0.000 2.046 82 L HA -0.103 4.238 4.340 0.003 0.000 0.208 82 L C 2.102 178.929 176.870 -0.071 0.000 1.077 82 L CA 2.117 56.988 54.840 0.052 0.000 0.747 82 L CB -0.992 41.162 42.059 0.158 0.000 0.896 82 L HN 0.357 nan 8.230 nan 0.000 0.432 83 H N -0.194 118.736 119.070 -0.233 0.000 2.352 83 H HA -0.145 4.413 4.556 0.003 0.000 0.299 83 H C 2.341 177.349 175.328 -0.533 0.000 1.097 83 H CA 2.189 57.951 56.048 -0.476 0.000 1.311 83 H CB 0.006 29.006 29.762 -1.270 0.000 1.377 83 H HN 0.302 nan 8.280 nan 0.000 0.504 84 R N -0.335 119.771 120.500 -0.658 0.000 2.096 84 R HA -0.094 4.247 4.340 0.003 0.000 0.235 84 R C 2.488 178.523 176.300 -0.443 0.000 1.127 84 R CA 1.465 57.191 56.100 -0.624 0.000 0.968 84 R CB -0.242 29.662 30.300 -0.660 0.000 0.861 84 R HN 0.362 nan 8.270 nan 0.000 0.440 85 L N -0.047 120.971 121.223 -0.341 0.000 2.109 85 L HA -0.124 4.218 4.340 0.003 0.000 0.207 85 L C 2.310 179.050 176.870 -0.217 0.000 1.086 85 L CA 0.757 55.457 54.840 -0.233 0.000 0.760 85 L CB -0.225 41.739 42.059 -0.160 0.000 0.910 85 L HN 0.011 nan 8.230 nan 0.000 0.437 86 V N -0.428 119.332 119.914 -0.256 0.000 2.323 86 V HA -0.181 3.940 4.120 0.003 0.000 0.244 86 V C 2.593 178.526 176.094 -0.268 0.000 1.041 86 V CA 1.412 63.573 62.300 -0.231 0.000 1.025 86 V CB -0.552 31.142 31.823 -0.214 0.000 0.656 86 V HN 0.400 nan 8.190 nan 0.000 0.451 87 R N 0.925 121.176 120.500 -0.415 0.000 2.148 87 R HA -0.064 4.277 4.340 0.003 0.000 0.227 87 R C 2.332 178.480 176.300 -0.253 0.000 1.103 87 R CA 1.498 57.371 56.100 -0.378 0.000 0.983 87 R CB -0.801 29.181 30.300 -0.529 0.000 0.874 87 R HN 0.693 nan 8.270 nan 0.000 0.451 88 S N -0.660 114.897 115.700 -0.238 0.000 2.603 88 S HA 0.093 4.565 4.470 0.003 0.000 0.220 88 S C 1.327 175.856 174.600 -0.118 0.000 0.967 88 S CA 0.480 58.581 58.200 -0.164 0.000 0.920 88 S CB 0.226 63.327 63.200 -0.167 0.000 0.773 88 S HN 0.469 nan 8.310 nan 0.000 0.529 89 G N 1.721 110.444 108.800 -0.128 0.000 2.153 89 G HA2 -0.267 3.694 3.960 0.003 0.000 0.252 89 G HA3 -0.267 3.694 3.960 0.003 0.000 0.252 89 G C 0.858 175.705 174.900 -0.089 0.000 0.994 89 G CA 0.542 45.578 45.100 -0.107 0.000 0.698 89 G HN 0.494 nan 8.290 nan 0.000 0.521 90 K N -0.930 119.441 120.400 -0.048 0.000 2.262 90 K HA 0.333 4.654 4.320 0.003 0.000 0.200 90 K C 0.892 177.521 176.600 0.048 0.000 1.049 90 K CA 0.626 56.956 56.287 0.070 0.000 0.979 90 K CB 0.742 33.321 32.500 0.133 0.000 0.773 90 K HN 0.400 nan 8.250 nan 0.000 0.474 91 V N 1.605 121.496 119.914 -0.039 0.000 2.789 91 V HA 0.155 4.277 4.120 0.003 0.000 0.311 91 V C 0.096 176.142 176.094 -0.080 0.000 1.073 91 V CA -0.579 61.688 62.300 -0.055 0.000 0.921 91 V CB 2.503 34.287 31.823 -0.065 0.000 1.009 91 V HN 0.043 nan 8.190 nan 0.000 0.426 92 D N 2.100 122.469 120.400 -0.052 0.000 2.525 92 D HA 0.375 5.016 4.640 0.003 0.000 0.248 92 D C 0.368 176.646 176.300 -0.037 0.000 1.000 92 D CA 0.874 54.855 54.000 -0.031 0.000 0.923 92 D CB 1.555 42.379 40.800 0.040 0.000 1.101 92 D HN 0.624 nan 8.370 nan 0.000 0.493 93 A N 0.834 123.654 122.820 0.001 0.000 2.488 93 A HA 0.536 4.858 4.320 0.003 0.000 0.298 93 A C -1.136 176.449 177.584 0.002 0.000 1.044 93 A CA -0.562 51.463 52.037 -0.020 0.000 0.693 93 A CB 1.577 20.596 19.000 0.032 0.000 1.272 93 A HN 0.099 nan 8.150 nan 0.000 0.402 94 I N 2.037 122.581 120.570 -0.043 0.000 2.532 94 I HA 0.653 4.824 4.170 0.003 0.000 0.292 94 I C 0.835 177.001 176.117 0.083 0.000 1.014 94 I CA 0.533 61.843 61.300 0.017 0.000 1.340 94 I CB 1.475 39.445 38.000 -0.050 0.000 1.422 94 I HN 0.753 nan 8.210 nan 0.000 0.528 95 G N 5.206 114.108 108.800 0.170 0.000 3.135 95 G HA2 0.411 4.373 3.960 0.003 0.000 0.159 95 G HA3 0.411 4.373 3.960 0.003 0.000 0.159 95 G C -0.993 174.081 174.900 0.290 0.000 1.244 95 G CA -0.800 44.411 45.100 0.185 0.000 0.965 95 G HN 0.547 nan 8.290 nan 0.000 0.599 96 K N -0.197 120.332 120.400 0.216 0.000 2.295 96 K HA 0.299 4.621 4.320 0.003 0.000 0.270 96 K C -0.284 176.387 176.600 0.119 0.000 1.011 96 K CA -0.444 55.950 56.287 0.178 0.000 0.953 96 K CB 1.486 34.039 32.500 0.088 0.000 0.956 96 K HN 0.258 nan 8.250 nan 0.000 0.477 97 L N 3.069 124.233 121.223 -0.098 0.000 2.540 97 L HA -0.046 4.296 4.340 0.003 0.000 0.276 97 L C 0.967 177.688 176.870 -0.247 0.000 1.212 97 L CA 0.814 55.320 54.840 -0.557 0.000 0.893 97 L CB 0.464 42.193 42.059 -0.551 0.000 1.138 97 L HN 0.797 nan 8.230 nan 0.000 0.491 98 M N 3.198 122.661 119.600 -0.228 0.000 2.429 98 M HA 0.349 4.831 4.480 0.003 0.000 0.265 98 M C 0.621 176.868 176.300 -0.089 0.000 1.120 98 M CA 0.937 56.181 55.300 -0.094 0.000 1.173 98 M CB 0.320 32.895 32.600 -0.042 0.000 1.343 98 M HN 0.770 nan 8.290 nan 0.000 0.464 99 G N 0.074 108.802 108.800 -0.120 0.000 2.451 99 G HA2 0.382 4.343 3.960 0.003 0.000 0.292 99 G HA3 0.382 4.343 3.960 0.003 0.000 0.292 99 G C -2.022 172.838 174.900 -0.065 0.000 1.427 99 G CA -0.626 44.428 45.100 -0.076 0.000 0.792 99 G HN 0.231 nan 8.290 nan 0.000 0.498 100 E N -0.839 119.342 120.200 -0.032 0.000 2.343 100 E HA 0.588 4.940 4.350 0.003 0.000 0.286 100 E C -0.021 176.568 176.600 -0.019 0.000 0.915 100 E CA -0.371 56.029 56.400 -0.000 0.000 0.784 100 E CB 1.674 31.386 29.700 0.020 0.000 1.251 100 E HN 0.987 nan 8.360 nan 0.000 0.407 101 G N 2.269 111.051 108.800 -0.030 0.000 3.257 101 G HA2 0.174 4.135 3.960 0.003 0.000 0.205 101 G HA3 0.174 4.135 3.960 0.003 0.000 0.205 101 G C 0.362 175.222 174.900 -0.067 0.000 1.234 101 G CA -0.119 44.944 45.100 -0.060 0.000 0.918 101 G HN 0.547 nan 8.290 nan 0.000 0.602 102 K N -0.594 119.758 120.400 -0.079 0.000 2.147 102 K HA -0.013 4.309 4.320 0.003 0.000 0.205 102 K C 1.461 178.015 176.600 -0.077 0.000 1.049 102 K CA 1.826 58.069 56.287 -0.074 0.000 0.936 102 K CB 0.112 32.572 32.500 -0.067 0.000 0.722 102 K HN 0.366 nan 8.250 nan 0.000 0.446 103 E N 1.360 121.515 120.200 -0.076 0.000 2.389 103 E HA 0.011 4.363 4.350 0.003 0.000 0.199 103 E C -0.246 176.298 176.600 -0.093 0.000 0.978 103 E CA 0.543 56.899 56.400 -0.073 0.000 0.912 103 E CB 0.788 30.446 29.700 -0.070 0.000 0.907 103 E HN 0.421 nan 8.360 nan 0.000 0.494 104 S N -1.154 114.504 115.700 -0.070 0.000 2.567 104 S HA 0.725 5.196 4.470 0.003 0.000 0.270 104 S C -1.244 173.436 174.600 0.134 0.000 1.152 104 S CA -0.478 57.734 58.200 0.021 0.000 0.835 104 S CB 1.633 64.758 63.200 -0.125 0.000 1.115 104 S HN 0.134 nan 8.310 nan 0.000 0.459 105 A N 1.231 124.281 122.820 0.385 0.000 2.331 105 A HA 0.805 5.127 4.320 0.003 0.000 0.320 105 A C -0.885 176.936 177.584 0.394 0.000 1.138 105 A CA -0.781 51.489 52.037 0.387 0.000 0.790 105 A CB 1.341 20.730 19.000 0.648 0.000 1.206 105 A HN 1.179 nan 8.150 nan 0.000 0.470 106 V N 2.830 122.831 119.914 0.146 0.000 2.448 106 V HA 0.509 4.631 4.120 0.003 0.000 0.295 106 V C -0.927 175.181 176.094 0.023 0.000 1.025 106 V CA -0.179 62.198 62.300 0.128 0.000 0.859 106 V CB 0.914 32.764 31.823 0.046 0.000 0.988 106 V HN 0.763 nan 8.190 nan 0.000 0.431 107 F N 2.566 122.569 119.950 0.088 0.000 2.522 107 F HA 0.488 5.016 4.527 0.003 0.000 0.324 107 F C 0.860 176.694 175.800 0.057 0.000 1.077 107 F CA -0.802 57.262 58.000 0.107 0.000 0.944 107 F CB 1.539 40.651 39.000 0.186 0.000 1.175 107 F HN 0.407 nan 8.300 nan 0.000 0.468 108 N N 1.770 120.604 118.700 0.224 0.000 2.479 108 N HA 0.328 5.069 4.740 0.003 0.000 0.257 108 N C -0.779 174.848 175.510 0.195 0.000 1.232 108 N CA 0.222 53.374 53.050 0.169 0.000 0.920 108 N CB 1.103 39.667 38.487 0.130 0.000 1.105 108 N HN 0.724 nan 8.380 nan 0.000 0.444 109 C N 0.168 119.558 119.300 0.151 0.000 3.318 109 C HA 0.591 5.052 4.460 0.003 0.000 0.322 109 C C -1.181 173.905 174.990 0.159 0.000 1.398 109 C CA -1.218 57.884 59.018 0.139 0.000 1.339 109 C CB 0.568 28.360 27.740 0.086 0.000 1.668 109 C HN 0.712 nan 8.230 nan 0.000 0.462 110 Y N 1.105 121.427 120.300 0.036 0.000 2.409 110 Y HA 0.698 5.250 4.550 0.003 0.000 0.343 110 Y C -0.069 175.840 175.900 0.014 0.000 0.973 110 Y CA 0.046 58.163 58.100 0.027 0.000 1.064 110 Y CB 1.866 40.334 38.460 0.013 0.000 1.207 110 Y HN 1.102 nan 8.280 nan 0.000 0.452 111 S N 4.103 119.263 115.700 -0.900 0.000 2.557 111 S HA 0.325 4.797 4.470 0.003 0.000 0.291 111 S C 0.224 174.363 174.600 -0.769 0.000 1.116 111 S CA -0.571 57.302 58.200 -0.544 0.000 0.992 111 S CB 1.273 64.342 63.200 -0.218 0.000 1.028 111 S HN 0.918 nan 8.310 nan 0.000 0.484 112 E N 2.927 122.915 120.200 -0.353 0.000 2.110 112 E HA -0.137 4.214 4.350 0.003 0.000 0.193 112 E C 1.624 178.039 176.600 -0.309 0.000 0.988 112 E CA 0.979 57.266 56.400 -0.188 0.000 0.804 112 E CB 0.050 29.712 29.700 -0.064 0.000 0.745 112 E HN 0.685 nan 8.360 nan 0.000 0.458 113 K N -0.123 119.994 120.400 -0.471 0.000 2.076 113 K HA -0.065 4.257 4.320 0.003 0.000 0.204 113 K C 1.057 177.167 176.600 -0.816 0.000 1.051 113 K CA 1.000 56.859 56.287 -0.714 0.000 0.949 113 K CB 0.155 32.018 32.500 -1.061 0.000 0.726 113 K HN 0.031 nan 8.250 nan 0.000 0.443 114 F N -0.050 119.647 119.950 -0.422 0.000 2.704 114 F HA 0.337 4.866 4.527 0.003 0.000 0.304 114 F C 1.108 176.671 175.800 -0.396 0.000 1.094 114 F CA 0.283 57.945 58.000 -0.563 0.000 1.275 114 F CB 0.781 39.184 39.000 -0.995 0.000 1.073 114 F HN 0.272 nan 8.300 nan 0.000 0.586 115 G N 0.784 109.399 108.800 -0.308 0.000 2.527 115 G HA2 -0.260 3.701 3.960 0.003 0.000 0.227 115 G HA3 -0.260 3.701 3.960 0.003 0.000 0.227 115 G C -0.630 174.095 174.900 -0.293 0.000 1.291 115 G CA -0.581 44.367 45.100 -0.253 0.000 0.904 115 G HN 0.226 nan 8.290 nan 0.000 0.577 116 E N 0.382 120.619 120.200 0.061 0.000 2.105 116 E HA 0.549 4.901 4.350 0.003 0.000 0.285 116 E C 0.784 177.450 176.600 0.110 0.000 1.055 116 E CA 0.230 56.737 56.400 0.179 0.000 0.843 116 E CB -0.276 29.577 29.700 0.255 0.000 1.067 116 E HN 1.232 nan 8.360 nan 0.000 0.398 117 C N 2.342 121.702 119.300 0.100 0.000 3.312 117 C HA 0.903 5.365 4.460 0.003 0.000 0.368 117 C C -0.014 175.030 174.990 0.090 0.000 2.465 117 C CA -0.394 58.692 59.018 0.114 0.000 1.359 117 C CB 0.205 28.066 27.740 0.202 0.000 2.896 117 C HN 0.607 nan 8.230 nan 0.000 0.470 118 V N -1.146 118.810 119.914 0.069 0.000 2.962 118 V HA 0.879 5.000 4.120 0.003 0.000 0.313 118 V C -0.822 175.277 176.094 0.010 0.000 1.099 118 V CA -0.503 61.828 62.300 0.051 0.000 0.971 118 V CB 1.157 33.003 31.823 0.039 0.000 1.028 118 V HN 1.366 nan 8.190 nan 0.000 0.430 119 V N 3.038 122.936 119.914 -0.026 0.000 2.444 119 V HA 0.617 4.739 4.120 0.003 0.000 0.294 119 V C -0.288 175.643 176.094 -0.273 0.000 1.022 119 V CA -0.526 61.651 62.300 -0.204 0.000 0.850 119 V CB 1.455 33.073 31.823 -0.342 0.000 0.992 119 V HN 1.142 nan 8.190 nan 0.000 0.426 120 K N 6.294 126.570 120.400 -0.207 0.000 2.293 120 K HA 0.504 4.826 4.320 0.003 0.000 0.267 120 K C -1.541 175.061 176.600 0.003 0.000 1.010 120 K CA -0.521 55.743 56.287 -0.038 0.000 0.875 120 K CB 0.813 33.361 32.500 0.081 0.000 1.106 120 K HN 0.566 nan 8.250 nan 0.000 0.450 121 F N 4.315 124.492 119.950 0.378 0.000 2.390 121 F HA 0.235 4.764 4.527 0.003 0.000 0.361 121 F C 0.714 176.855 175.800 0.568 0.000 1.124 121 F CA -0.493 57.773 58.000 0.444 0.000 1.149 121 F CB 0.596 39.794 39.000 0.331 0.000 1.160 121 F HN 0.395 nan 8.300 nan 0.000 0.501 122 H N 3.493 122.871 119.070 0.514 0.000 2.525 122 H HA 0.343 4.901 4.556 0.003 0.000 0.339 122 H C -0.116 175.429 175.328 0.361 0.000 1.109 122 H CA -0.529 55.723 56.048 0.341 0.000 1.352 122 H CB 1.538 31.418 29.762 0.198 0.000 1.461 122 H HN 0.539 nan 8.280 nan 0.000 0.533 123 K N 0.962 121.480 120.400 0.197 0.000 2.267 123 K HA 0.368 4.689 4.320 0.003 0.000 0.236 123 K C 0.104 176.707 176.600 0.005 0.000 1.030 123 K CA -0.718 55.602 56.287 0.055 0.000 0.930 123 K CB 1.744 34.144 32.500 -0.166 0.000 1.182 123 K HN 0.518 nan 8.250 nan 0.000 0.474 132 V N -1.289 118.637 119.914 0.020 0.000 5.384 132 V HA -0.001 4.121 4.120 0.003 0.000 0.326 132 V C 0.620 176.730 176.094 0.027 0.000 0.689 132 V CA 1.176 63.490 62.300 0.024 0.000 1.241 132 V CB -2.239 29.601 31.823 0.028 0.000 1.471 132 V HN 1.919 nan 8.190 nan 0.000 0.451 133 K N 3.391 123.806 120.400 0.024 0.000 2.349 133 K HA 0.661 4.983 4.320 0.003 0.000 0.288 133 K C 0.060 176.677 176.600 0.027 0.000 1.058 133 K CA 0.352 56.654 56.287 0.026 0.000 0.953 133 K CB 1.522 34.035 32.500 0.022 0.000 0.997 133 K HN 1.000 nan 8.250 nan 0.000 0.477 143 F N 2.000 122.031 119.950 0.135 0.000 2.045 143 F HA -0.301 4.227 4.527 0.003 0.000 0.297 143 F C 2.005 177.909 175.800 0.174 0.000 1.114 143 F CA 2.462 60.545 58.000 0.139 0.000 1.207 143 F CB -0.026 39.047 39.000 0.120 0.000 0.964 143 F HN 0.058 nan 8.300 nan 0.000 0.486 144 S N 0.135 115.938 115.700 0.170 0.000 2.345 144 S HA -0.180 4.292 4.470 0.003 0.000 0.220 144 S C 2.285 176.909 174.600 0.040 0.000 1.031 144 S CA 1.703 59.977 58.200 0.123 0.000 0.996 144 S CB -0.930 62.486 63.200 0.359 0.000 0.882 144 S HN 0.476 nan 8.310 nan 0.000 0.445 145 V N 1.001 120.969 119.914 0.091 0.000 2.392 145 V HA -0.142 3.979 4.120 0.003 0.000 0.249 145 V C 1.963 178.068 176.094 0.018 0.000 1.059 145 V CA 1.632 63.971 62.300 0.064 0.000 1.051 145 V CB -1.137 30.734 31.823 0.079 0.000 0.658 145 V HN 0.408 nan 8.190 nan 0.000 0.455 146 L N 0.613 121.828 121.223 -0.013 0.000 2.072 146 L HA 0.034 4.376 4.340 0.003 0.000 0.205 146 L C 3.077 179.907 176.870 -0.067 0.000 1.079 146 L CA 1.509 56.328 54.840 -0.036 0.000 0.752 146 L CB -0.955 41.091 42.059 -0.021 0.000 0.906 146 L HN 0.401 nan 8.230 nan 0.000 0.436 147 A N 0.484 123.197 122.820 -0.179 0.000 1.908 147 A HA -0.200 4.122 4.320 0.003 0.000 0.218 147 A C 2.216 179.820 177.584 0.032 0.000 1.181 147 A CA 1.688 53.654 52.037 -0.117 0.000 0.627 147 A CB -0.711 18.104 19.000 -0.308 0.000 0.818 147 A HN 0.365 nan 8.150 nan 0.000 0.445 148 I N -1.265 119.347 120.570 0.071 0.000 2.252 148 I HA -0.219 3.953 4.170 0.003 0.000 0.245 148 I C 2.685 178.870 176.117 0.113 0.000 1.102 148 I CA 1.558 62.974 61.300 0.193 0.000 1.385 148 I CB -0.290 37.857 38.000 0.245 0.000 1.064 148 I HN 0.356 nan 8.210 nan 0.000 0.414 149 R N 0.695 121.215 120.500 0.034 0.000 2.096 149 R HA -0.149 4.192 4.340 0.003 0.000 0.235 149 R C 2.418 178.663 176.300 -0.091 0.000 1.127 149 R CA 1.748 57.826 56.100 -0.037 0.000 0.968 149 R CB -0.073 30.214 30.300 -0.021 0.000 0.861 149 R HN 0.207 nan 8.270 nan 0.000 0.440 150 S N 0.405 116.075 115.700 -0.050 0.000 2.359 150 S HA -0.177 4.294 4.470 0.003 0.000 0.224 150 S C 1.977 176.433 174.600 -0.241 0.000 1.035 150 S CA 1.333 59.518 58.200 -0.025 0.000 1.018 150 S CB -0.289 63.002 63.200 0.152 0.000 0.876 150 S HN 0.583 nan 8.310 nan 0.000 0.448 151 A N 1.815 124.363 122.820 -0.454 0.000 1.877 151 A HA -0.119 4.203 4.320 0.003 0.000 0.216 151 A C 2.121 179.355 177.584 -0.583 0.000 1.186 151 A CA 1.483 53.096 52.037 -0.706 0.000 0.620 151 A CB -0.554 18.296 19.000 -0.250 0.000 0.822 151 A HN 0.399 nan 8.150 nan 0.000 0.443 152 R N -0.260 119.795 120.500 -0.741 0.000 2.092 152 R HA -0.164 4.177 4.340 0.003 0.000 0.231 152 R C 1.991 177.961 176.300 -0.551 0.000 1.119 152 R CA 1.753 57.118 56.100 -1.225 0.000 0.970 152 R CB -0.478 29.085 30.300 -1.229 0.000 0.864 152 R HN 0.555 nan 8.270 nan 0.000 0.440 153 N N 1.089 119.589 118.700 -0.333 0.000 2.069 153 N HA -0.234 4.508 4.740 0.003 0.000 0.191 153 N C 1.653 177.086 175.510 -0.129 0.000 1.031 153 N CA 1.974 54.913 53.050 -0.186 0.000 0.852 153 N CB -0.126 38.297 38.487 -0.107 0.000 1.018 153 N HN 0.399 nan 8.380 nan 0.000 0.423 154 E N -1.169 118.982 120.200 -0.081 0.000 2.077 154 E HA -0.217 4.134 4.350 0.003 0.000 0.193 154 E C 1.839 178.412 176.600 -0.045 0.000 0.989 154 E CA 0.974 57.386 56.400 0.020 0.000 0.800 154 E CB -0.371 29.430 29.700 0.167 0.000 0.746 154 E HN 0.427 nan 8.360 nan 0.000 0.452 155 F N 1.482 121.278 119.950 -0.256 0.000 2.069 155 F HA -0.160 4.368 4.527 0.003 0.000 0.298 155 F C 2.281 177.932 175.800 -0.247 0.000 1.113 155 F CA 1.918 59.774 58.000 -0.239 0.000 1.214 155 F CB -0.162 38.667 39.000 -0.286 0.000 0.978 155 F HN -0.098 nan 8.300 nan 0.000 0.474 156 R N 0.072 120.414 120.500 -0.265 0.000 2.096 156 R HA -0.108 4.234 4.340 0.003 0.000 0.235 156 R C 2.479 178.560 176.300 -0.365 0.000 1.127 156 R CA 1.169 57.062 56.100 -0.345 0.000 0.968 156 R CB -0.855 29.316 30.300 -0.216 0.000 0.861 156 R HN 0.413 nan 8.270 nan 0.000 0.440 157 A N 1.235 123.859 122.820 -0.327 0.000 1.883 157 A HA -0.153 4.169 4.320 0.003 0.000 0.217 157 A C 2.164 179.388 177.584 -0.601 0.000 1.186 157 A CA 1.238 53.025 52.037 -0.417 0.000 0.624 157 A CB -0.578 18.206 19.000 -0.359 0.000 0.822 157 A HN 0.185 nan 8.150 nan 0.000 0.444 158 L N -0.851 120.017 121.223 -0.592 0.000 2.046 158 L HA -0.259 4.082 4.340 0.003 0.000 0.208 158 L C 2.940 179.516 176.870 -0.491 0.000 1.077 158 L CA 1.595 56.080 54.840 -0.591 0.000 0.747 158 L CB -0.591 41.214 42.059 -0.424 0.000 0.896 158 L HN 0.494 nan 8.230 nan 0.000 0.432 159 Q N 0.056 119.535 119.800 -0.535 0.000 2.096 159 Q HA -0.256 4.086 4.340 0.003 0.000 0.204 159 Q C 2.156 177.958 176.000 -0.330 0.000 0.982 159 Q CA 1.609 57.136 55.803 -0.461 0.000 0.850 159 Q CB -0.097 28.305 28.738 -0.560 0.000 0.901 159 Q HN 0.463 nan 8.270 nan 0.000 0.422 160 K N 0.237 120.436 120.400 -0.335 0.000 2.288 160 K HA -0.032 4.289 4.320 0.003 0.000 0.201 160 K C 1.543 177.999 176.600 -0.240 0.000 1.048 160 K CA 0.634 56.768 56.287 -0.255 0.000 0.956 160 K CB 0.183 32.537 32.500 -0.244 0.000 0.746 160 K HN 0.172 nan 8.250 nan 0.000 0.461 161 L N 1.127 122.156 121.223 -0.324 0.000 2.628 161 L HA 0.057 4.398 4.340 0.003 0.000 0.229 161 L C 0.271 177.044 176.870 -0.162 0.000 1.137 161 L CA -0.266 54.410 54.840 -0.274 0.000 0.909 161 L CB -0.001 41.745 42.059 -0.521 0.000 1.137 161 L HN 0.121 nan 8.230 nan 0.000 0.470 162 Q N 0.685 120.388 119.800 -0.162 0.000 2.386 162 Q HA 0.109 4.451 4.340 0.003 0.000 0.282 162 Q C 1.276 177.254 176.000 -0.037 0.000 1.050 162 Q CA 1.155 56.900 55.803 -0.097 0.000 0.918 162 Q CB 0.720 29.397 28.738 -0.103 0.000 1.266 162 Q HN 0.420 nan 8.270 nan 0.000 0.423 163 G N 0.958 109.757 108.800 -0.002 0.000 2.199 163 G HA2 -0.250 3.711 3.960 0.003 0.000 0.254 163 G HA3 -0.250 3.711 3.960 0.003 0.000 0.254 163 G C 0.154 175.080 174.900 0.045 0.000 0.982 163 G CA 0.341 45.456 45.100 0.024 0.000 0.632 163 G HN 0.413 nan 8.290 nan 0.000 0.529 164 L N -0.220 121.044 121.223 0.068 0.000 2.578 164 L HA 0.782 5.123 4.340 0.003 0.000 0.259 164 L C 1.432 178.388 176.870 0.143 0.000 1.082 164 L CA -0.584 54.327 54.840 0.118 0.000 0.843 164 L CB 0.970 43.168 42.059 0.233 0.000 1.535 164 L HN 0.178 nan 8.230 nan 0.000 0.510 165 A N 1.182 124.094 122.820 0.153 0.000 3.091 165 A HA 0.490 4.812 4.320 0.003 0.000 0.264 165 A C -0.368 177.439 177.584 0.372 0.000 1.673 165 A CA -0.251 51.838 52.037 0.087 0.000 1.362 165 A CB -1.115 17.771 19.000 -0.191 0.000 1.137 165 A HN 0.427 nan 8.150 nan 0.000 0.617 166 V N -2.459 117.699 119.914 0.406 0.000 3.130 166 V HA 0.764 4.886 4.120 0.003 0.000 0.310 166 V C -3.218 173.028 176.094 0.252 0.000 1.158 166 V CA -2.810 59.715 62.300 0.375 0.000 1.029 166 V CB 1.620 33.537 31.823 0.157 0.000 1.057 166 V HN 0.256 nan 8.190 nan 0.000 0.436 167 P HA 0.234 nan 4.420 nan 0.000 0.267 167 P C -0.778 176.459 177.300 -0.105 0.000 1.200 167 P CA -0.005 63.089 63.100 -0.011 0.000 0.772 167 P CB 0.195 31.862 31.700 -0.056 0.000 0.855 168 K N 0.988 121.292 120.400 -0.161 0.000 2.448 168 K HA 0.271 4.593 4.320 0.003 0.000 0.278 168 K C -0.183 176.026 176.600 -0.652 0.000 1.009 168 K CA -0.122 55.984 56.287 -0.302 0.000 0.995 168 K CB 0.355 32.742 32.500 -0.189 0.000 0.917 168 K HN 0.160 nan 8.250 nan 0.000 0.481 169 V N 4.688 124.268 119.914 -0.557 0.000 2.513 169 V HA 0.241 4.363 4.120 0.003 0.000 0.299 169 V C -0.786 175.054 176.094 -0.424 0.000 1.035 169 V CA -0.251 61.731 62.300 -0.529 0.000 0.889 169 V CB 0.985 32.634 31.823 -0.289 0.000 0.988 169 V HN 0.747 nan 8.190 nan 0.000 0.440 170 Y N 4.583 124.777 120.300 -0.178 0.000 2.607 170 Y HA 0.785 5.336 4.550 0.003 0.000 0.276 170 Y C 0.768 176.589 175.900 -0.132 0.000 1.117 170 Y CA 0.161 57.984 58.100 -0.462 0.000 1.273 170 Y CB 0.222 37.946 38.460 -1.227 0.000 1.282 170 Y HN 0.768 nan 8.280 nan 0.000 0.514 171 A N -1.285 121.639 122.820 0.173 0.000 2.586 171 A HA 0.546 4.867 4.320 0.003 0.000 0.291 171 A C -2.500 174.979 177.584 -0.175 0.000 1.062 171 A CA -0.531 51.528 52.037 0.036 0.000 0.666 171 A CB 0.462 19.445 19.000 -0.028 0.000 1.281 171 A HN 0.161 nan 8.150 nan 0.000 0.421 172 W N 1.429 122.287 121.300 -0.736 0.000 3.042 172 W HA 0.768 5.430 4.660 0.003 0.000 0.337 172 W C -1.556 174.707 176.519 -0.427 0.000 1.086 172 W CA -0.290 56.624 57.345 -0.718 0.000 1.236 172 W CB 1.560 30.239 29.460 -1.301 0.000 1.381 172 W HN 0.617 nan 8.180 nan 0.000 0.472 173 E N 3.931 123.642 120.200 -0.815 0.000 2.290 173 E HA 0.495 4.846 4.350 0.003 0.000 0.274 173 E C 0.598 176.872 176.600 -0.543 0.000 0.889 173 E CA 0.209 56.064 56.400 -0.909 0.000 0.760 173 E CB 1.771 31.138 29.700 -0.555 0.000 1.206 173 E HN 0.847 nan 8.360 nan 0.000 0.419 174 G N 4.284 112.857 108.800 -0.378 0.000 2.622 174 G HA2 -0.386 3.575 3.960 0.003 0.000 0.307 174 G HA3 -0.386 3.575 3.960 0.003 0.000 0.307 174 G C 0.516 175.596 174.900 0.301 0.000 1.226 174 G CA 0.633 45.826 45.100 0.155 0.000 0.997 174 G HN 0.650 nan 8.290 nan 0.000 0.551 175 N N 1.978 120.844 118.700 0.276 0.000 2.313 175 N HA 0.509 5.250 4.740 0.003 0.000 0.207 175 N C 0.359 176.077 175.510 0.346 0.000 1.141 175 N CA 1.168 54.407 53.050 0.315 0.000 0.830 175 N CB 0.161 38.860 38.487 0.353 0.000 1.008 175 N HN 1.364 nan 8.380 nan 0.000 0.481 176 A N 0.212 123.185 122.820 0.255 0.000 2.318 176 A HA 0.663 4.984 4.320 0.003 0.000 0.324 176 A C -0.820 176.823 177.584 0.099 0.000 1.170 176 A CA -0.615 51.494 52.037 0.119 0.000 0.810 176 A CB 1.554 20.576 19.000 0.035 0.000 1.198 176 A HN 0.041 nan 8.150 nan 0.000 0.484 177 V N 3.322 123.274 119.914 0.063 0.000 2.444 177 V HA 0.366 4.487 4.120 0.003 0.000 0.294 177 V C -0.704 175.392 176.094 0.003 0.000 1.022 177 V CA -0.517 61.835 62.300 0.086 0.000 0.850 177 V CB 1.347 33.268 31.823 0.163 0.000 0.992 177 V HN 0.816 nan 8.190 nan 0.000 0.426 178 L N 7.367 128.586 121.223 -0.008 0.000 2.276 178 L HA 0.803 5.145 4.340 0.003 0.000 0.286 178 L C -0.217 176.613 176.870 -0.065 0.000 1.061 178 L CA 0.405 55.233 54.840 -0.020 0.000 0.807 178 L CB 0.888 42.946 42.059 -0.001 0.000 1.177 178 L HN 0.863 nan 8.230 nan 0.000 0.429 179 M N 1.952 121.493 119.600 -0.100 0.000 2.813 179 M HA 0.513 4.995 4.480 0.003 0.000 0.270 179 M C -0.875 175.297 176.300 -0.215 0.000 1.267 179 M CA -0.900 54.186 55.300 -0.357 0.000 0.822 179 M CB 1.483 33.953 32.600 -0.217 0.000 1.671 179 M HN 0.484 nan 8.290 nan 0.000 0.468 180 E N 1.416 121.402 120.200 -0.357 0.000 2.414 180 E HA 0.174 4.525 4.350 0.003 0.000 0.263 180 E C -1.312 175.262 176.600 -0.043 0.000 1.000 180 E CA -0.334 56.022 56.400 -0.074 0.000 0.914 180 E CB 0.829 30.464 29.700 -0.109 0.000 0.948 180 E HN 0.653 nan 8.360 nan 0.000 0.444 181 L N 6.606 127.832 121.223 0.005 0.000 2.361 181 L HA 0.256 4.597 4.340 0.003 0.000 0.278 181 L C -0.537 176.265 176.870 -0.113 0.000 1.113 181 L CA -0.218 54.603 54.840 -0.032 0.000 0.849 181 L CB 0.355 42.417 42.059 0.006 0.000 1.155 181 L HN 0.617 nan 8.230 nan 0.000 0.452 182 I N 4.627 125.085 120.570 -0.188 0.000 2.321 182 I HA 0.103 4.275 4.170 0.003 0.000 0.291 182 I C -0.311 175.630 176.117 -0.293 0.000 0.998 182 I CA -0.407 60.664 61.300 -0.381 0.000 1.227 182 I CB 1.549 39.203 38.000 -0.577 0.000 1.368 182 I HN 0.530 nan 8.210 nan 0.000 0.466 183 D N 6.836 127.067 120.400 -0.282 0.000 2.483 183 D HA 0.568 5.210 4.640 0.003 0.000 0.220 183 D C -0.642 175.559 176.300 -0.164 0.000 1.173 183 D CA 0.117 54.019 54.000 -0.163 0.000 0.964 183 D CB 0.371 41.115 40.800 -0.093 0.000 1.046 183 D HN 0.632 nan 8.370 nan 0.000 0.517 184 A N 2.921 125.665 122.820 -0.128 0.000 2.594 184 A HA 0.487 4.809 4.320 0.003 0.000 0.296 184 A C -0.806 176.779 177.584 0.002 0.000 1.056 184 A CA -0.981 51.036 52.037 -0.034 0.000 0.693 184 A CB 1.140 20.130 19.000 -0.017 0.000 1.278 184 A HN 0.293 nan 8.150 nan 0.000 0.408 185 K N 1.145 121.564 120.400 0.031 0.000 2.098 185 K HA 0.435 4.756 4.320 0.003 0.000 0.261 185 K C -0.351 176.270 176.600 0.035 0.000 0.987 185 K CA -0.512 55.782 56.287 0.011 0.000 0.916 185 K CB 1.149 33.636 32.500 -0.022 0.000 1.039 185 K HN 0.763 nan 8.250 nan 0.000 0.455 186 E N 1.593 121.816 120.200 0.037 0.000 2.442 186 E HA -0.126 4.226 4.350 0.003 0.000 0.262 186 E C 0.892 177.491 176.600 -0.001 0.000 1.004 186 E CA -0.173 56.276 56.400 0.081 0.000 0.928 186 E CB 0.427 30.274 29.700 0.246 0.000 0.937 186 E HN 0.362 nan 8.360 nan 0.000 0.446 187 L N 4.955 126.190 121.223 0.020 0.000 2.081 187 L HA -0.272 4.070 4.340 0.003 0.000 0.212 187 L C 2.077 178.929 176.870 -0.030 0.000 1.080 187 L CA 1.930 56.770 54.840 0.000 0.000 0.754 187 L CB -0.742 41.291 42.059 -0.043 0.000 0.893 187 L HN 0.753 nan 8.230 nan 0.000 0.433 188 Y N -0.521 119.677 120.300 -0.170 0.000 2.403 188 Y HA -0.079 4.472 4.550 0.003 0.000 0.291 188 Y C 2.088 177.989 175.900 0.001 0.000 1.143 188 Y CA 1.151 59.167 58.100 -0.140 0.000 1.257 188 Y CB -0.679 37.598 38.460 -0.306 0.000 0.984 188 Y HN 0.132 nan 8.280 nan 0.000 0.550 189 R N 0.467 120.550 120.500 -0.695 0.000 2.317 189 R HA 0.263 4.604 4.340 0.003 0.000 0.208 189 R C -0.640 175.548 176.300 -0.186 0.000 0.914 189 R CA 0.127 55.917 56.100 -0.516 0.000 1.060 189 R CB 0.541 30.505 30.300 -0.560 0.000 1.015 189 R HN 0.131 nan 8.270 nan 0.000 0.498 190 V N 1.075 120.941 119.914 -0.080 0.000 2.384 190 V HA 0.178 4.300 4.120 0.003 0.000 0.287 190 V C 0.007 176.157 176.094 0.093 0.000 1.020 190 V CA -0.904 61.401 62.300 0.009 0.000 0.850 190 V CB 1.685 33.530 31.823 0.037 0.000 0.987 190 V HN -0.041 nan 8.190 nan 0.000 0.436 191 R N 3.953 124.509 120.500 0.094 0.000 2.288 191 R HA 0.432 4.774 4.340 0.003 0.000 0.330 191 R C -0.211 176.177 176.300 0.148 0.000 1.069 191 R CA -0.150 56.057 56.100 0.178 0.000 0.941 191 R CB 0.502 30.874 30.300 0.120 0.000 0.998 191 R HN 0.902 nan 8.270 nan 0.000 0.452 192 V N 1.323 121.324 119.914 0.146 0.000 2.837 192 V HA 0.532 4.653 4.120 0.003 0.000 0.310 192 V C 0.703 176.751 176.094 -0.076 0.000 1.059 192 V CA -0.241 62.055 62.300 -0.008 0.000 1.004 192 V CB 1.965 33.761 31.823 -0.045 0.000 1.045 192 V HN 0.959 nan 8.190 nan 0.000 0.465 193 E N 1.305 121.472 120.200 -0.056 0.000 2.489 193 E HA 0.118 4.470 4.350 0.003 0.000 0.204 193 E C -0.201 176.357 176.600 -0.070 0.000 1.006 193 E CA 0.330 56.705 56.400 -0.043 0.000 0.936 193 E CB 0.248 29.943 29.700 -0.008 0.000 1.002 193 E HN 0.938 nan 8.360 nan 0.000 0.488 194 N N 0.513 119.157 118.700 -0.094 0.000 2.696 194 N HA 0.094 4.836 4.740 0.003 0.000 0.308 194 N C -2.187 173.246 175.510 -0.128 0.000 1.915 194 N CA -1.556 51.438 53.050 -0.093 0.000 0.906 194 N CB 0.597 39.046 38.487 -0.063 0.000 1.284 194 N HN -0.091 nan 8.380 nan 0.000 0.488 195 P HA -0.125 nan 4.420 nan 0.000 0.218 195 P C 0.585 177.817 177.300 -0.114 0.000 1.148 195 P CA 1.116 64.097 63.100 -0.199 0.000 0.822 195 P CB 0.538 31.881 31.700 -0.595 0.000 0.784 196 D N 0.216 120.548 120.400 -0.114 0.000 2.144 196 D HA -0.126 4.515 4.640 0.003 0.000 0.200 196 D C 1.902 178.100 176.300 -0.169 0.000 0.978 196 D CA 1.074 54.995 54.000 -0.132 0.000 0.833 196 D CB -0.043 40.707 40.800 -0.083 0.000 0.961 196 D HN 0.394 nan 8.370 nan 0.000 0.470 197 E N 0.460 120.581 120.200 -0.131 0.000 2.152 197 E HA -0.070 4.281 4.350 0.003 0.000 0.192 197 E C 2.374 178.885 176.600 -0.147 0.000 0.983 197 E CA 0.302 56.628 56.400 -0.123 0.000 0.818 197 E CB 0.255 29.902 29.700 -0.088 0.000 0.758 197 E HN 0.068 nan 8.360 nan 0.000 0.467 198 V N 1.673 121.503 119.914 -0.140 0.000 2.307 198 V HA -0.232 3.890 4.120 0.003 0.000 0.245 198 V C 2.330 178.257 176.094 -0.279 0.000 1.045 198 V CA 1.300 63.533 62.300 -0.113 0.000 1.024 198 V CB -0.402 31.445 31.823 0.040 0.000 0.651 198 V HN 0.210 nan 8.190 nan 0.000 0.449 199 L N 0.594 121.431 121.223 -0.643 0.000 2.043 199 L HA -0.232 4.110 4.340 0.003 0.000 0.212 199 L C 2.057 178.677 176.870 -0.416 0.000 1.075 199 L CA 2.206 56.516 54.840 -0.883 0.000 0.752 199 L CB -0.935 40.433 42.059 -1.152 0.000 0.891 199 L HN 0.314 nan 8.230 nan 0.000 0.432 200 D N -0.995 119.229 120.400 -0.293 0.000 2.144 200 D HA -0.173 4.468 4.640 0.003 0.000 0.200 200 D C 2.274 178.471 176.300 -0.172 0.000 0.978 200 D CA 1.509 55.390 54.000 -0.197 0.000 0.833 200 D CB -0.103 40.609 40.800 -0.147 0.000 0.961 200 D HN 0.421 nan 8.370 nan 0.000 0.470 201 M N -0.112 119.386 119.600 -0.169 0.000 2.175 201 M HA -0.072 4.409 4.480 0.003 0.000 0.264 201 M C 2.163 178.367 176.300 -0.160 0.000 1.063 201 M CA 0.885 56.095 55.300 -0.150 0.000 1.119 201 M CB -0.039 32.480 32.600 -0.135 0.000 1.377 201 M HN -0.002 nan 8.290 nan 0.000 0.415 202 I N 0.250 120.721 120.570 -0.165 0.000 2.202 202 I HA -0.302 3.870 4.170 0.003 0.000 0.242 202 I C 2.202 178.211 176.117 -0.179 0.000 1.091 202 I CA 1.287 62.496 61.300 -0.153 0.000 1.368 202 I CB -0.414 37.517 38.000 -0.114 0.000 1.058 202 I HN 0.260 nan 8.210 nan 0.000 0.410 203 L N 0.279 121.400 121.223 -0.169 0.000 2.083 203 L HA -0.218 4.123 4.340 0.003 0.000 0.209 203 L C 2.586 179.374 176.870 -0.135 0.000 1.083 203 L CA 1.175 55.930 54.840 -0.141 0.000 0.752 203 L CB -0.602 41.381 42.059 -0.126 0.000 0.899 203 L HN 0.233 nan 8.230 nan 0.000 0.433 204 E N 0.623 120.740 120.200 -0.139 0.000 2.110 204 E HA -0.264 4.088 4.350 0.003 0.000 0.193 204 E C 1.985 178.482 176.600 -0.172 0.000 0.988 204 E CA 1.347 57.671 56.400 -0.126 0.000 0.804 204 E CB 0.061 29.692 29.700 -0.115 0.000 0.745 204 E HN 0.296 nan 8.360 nan 0.000 0.458 205 E N -0.783 119.262 120.200 -0.259 0.000 2.152 205 E HA -0.042 4.309 4.350 0.003 0.000 0.192 205 E C 1.958 178.113 176.600 -0.742 0.000 0.983 205 E CA 0.778 56.915 56.400 -0.437 0.000 0.818 205 E CB -0.123 29.332 29.700 -0.408 0.000 0.758 205 E HN 0.154 nan 8.360 nan 0.000 0.467 206 V N 0.707 120.325 119.914 -0.492 0.000 2.332 206 V HA -0.306 3.816 4.120 0.003 0.000 0.248 206 V C 2.289 178.355 176.094 -0.046 0.000 1.055 206 V CA 1.919 64.040 62.300 -0.297 0.000 1.038 206 V CB -0.878 30.876 31.823 -0.115 0.000 0.651 206 V HN 0.419 nan 8.190 nan 0.000 0.450 207 A N -0.451 122.355 122.820 -0.022 0.000 1.902 207 A HA -0.227 4.095 4.320 0.003 0.000 0.217 207 A C 2.278 179.962 177.584 0.166 0.000 1.181 207 A CA 1.887 53.997 52.037 0.122 0.000 0.623 207 A CB -0.414 18.626 19.000 0.067 0.000 0.818 207 A HN 0.554 nan 8.150 nan 0.000 0.443 208 K N -1.017 119.412 120.400 0.048 0.000 2.057 208 K HA -0.111 4.210 4.320 0.003 0.000 0.207 208 K C 1.691 178.486 176.600 0.325 0.000 1.049 208 K CA 1.484 57.843 56.287 0.120 0.000 0.931 208 K CB -0.378 32.154 32.500 0.052 0.000 0.714 208 K HN 0.444 nan 8.250 nan 0.000 0.440 209 F N 0.292 120.330 119.950 0.147 0.000 2.069 209 F HA -0.235 4.294 4.527 0.002 0.000 0.298 209 F C 2.446 178.345 175.800 0.166 0.000 1.113 209 F CA 0.772 58.867 58.000 0.157 0.000 1.214 209 F CB -1.474 37.660 39.000 0.223 0.000 0.978 209 F HN 0.081 nan 8.300 nan 0.000 0.474 210 Y N 0.451 120.937 120.300 0.309 0.000 2.165 210 Y HA -0.288 4.263 4.550 0.002 0.000 0.286 210 Y C 2.899 178.877 175.900 0.129 0.000 1.155 210 Y CA 2.238 60.454 58.100 0.194 0.000 1.164 210 Y CB -1.105 37.469 38.460 0.189 0.000 0.978 210 Y HN 0.219 nan 8.280 nan 0.000 0.513 211 H N 0.659 119.638 119.070 -0.152 0.000 2.489 211 H HA -0.037 4.521 4.556 0.003 0.000 0.293 211 H C 1.424 176.648 175.328 -0.174 0.000 1.066 211 H CA 1.189 57.089 56.048 -0.248 0.000 1.305 211 H CB 0.235 29.944 29.762 -0.088 0.000 1.386 211 H HN 0.342 nan 8.280 nan 0.000 0.551 212 R N -0.228 120.261 120.500 -0.019 0.000 2.313 212 R HA 0.030 4.371 4.340 0.003 0.000 0.199 212 R C 1.024 177.235 176.300 -0.148 0.000 0.958 212 R CA 0.646 56.701 56.100 -0.076 0.000 1.047 212 R CB 0.289 30.591 30.300 0.004 0.000 0.955 212 R HN 0.499 nan 8.270 nan 0.000 0.481 213 G N 1.455 110.144 108.800 -0.185 0.000 2.137 213 G HA2 -0.197 3.764 3.960 0.003 0.000 0.237 213 G HA3 -0.197 3.764 3.960 0.003 0.000 0.237 213 G C -0.039 174.809 174.900 -0.087 0.000 1.002 213 G CA -0.262 44.719 45.100 -0.197 0.000 0.702 213 G HN 0.161 nan 8.290 nan 0.000 0.515 214 I N 0.432 121.017 120.570 0.025 0.000 2.509 214 I HA 0.532 4.704 4.170 0.003 0.000 0.293 214 I C 0.224 176.496 176.117 0.258 0.000 1.020 214 I CA -1.167 60.177 61.300 0.073 0.000 1.088 214 I CB 1.910 39.890 38.000 -0.034 0.000 1.267 214 I HN -0.113 nan 8.210 nan 0.000 0.430 215 V N 5.262 125.337 119.914 0.268 0.000 2.459 215 V HA 0.256 4.378 4.120 0.003 0.000 0.295 215 V C 1.252 177.545 176.094 0.331 0.000 1.029 215 V CA -0.564 61.949 62.300 0.355 0.000 0.874 215 V CB 1.594 33.630 31.823 0.356 0.000 0.985 215 V HN 0.771 nan 8.190 nan 0.000 0.438 216 H N 3.891 123.146 119.070 0.308 0.000 2.270 216 H HA -0.098 4.459 4.556 0.003 0.000 0.299 216 H C 1.708 177.089 175.328 0.088 0.000 1.077 216 H CA 2.480 58.645 56.048 0.194 0.000 1.294 216 H CB 0.236 30.091 29.762 0.154 0.000 1.371 216 H HN 0.966 nan 8.280 nan 0.000 0.491 217 G N 0.116 109.112 108.800 0.327 0.000 2.213 217 G HA2 -0.240 3.722 3.960 0.003 0.000 0.226 217 G HA3 -0.240 3.722 3.960 0.003 0.000 0.226 217 G C 0.308 175.331 174.900 0.205 0.000 0.992 217 G CA 0.648 45.861 45.100 0.189 0.000 0.632 217 G HN 0.607 nan 8.290 nan 0.000 0.511 218 D N -0.694 119.944 120.400 0.396 0.000 3.120 218 D HA 0.261 4.902 4.640 0.003 0.000 0.331 218 D C 0.169 176.547 176.300 0.130 0.000 1.595 218 D CA -0.530 53.603 54.000 0.221 0.000 0.771 218 D CB -0.183 40.720 40.800 0.171 0.000 1.274 218 D HN 0.371 nan 8.370 nan 0.000 0.503 219 L N 1.898 123.093 121.223 -0.047 0.000 2.499 219 L HA 0.493 4.835 4.340 0.003 0.000 0.273 219 L C -0.001 176.787 176.870 -0.137 0.000 1.195 219 L CA 0.804 55.440 54.840 -0.340 0.000 0.882 219 L CB 0.491 42.381 42.059 -0.281 0.000 1.133 219 L HN 0.294 nan 8.230 nan 0.000 0.483 220 S N 2.942 118.548 115.700 -0.156 0.000 2.661 220 S HA 0.277 4.749 4.470 0.003 0.000 0.268 220 S C 0.084 174.502 174.600 -0.303 0.000 1.162 220 S CA -0.206 57.897 58.200 -0.163 0.000 0.817 220 S CB 0.906 64.078 63.200 -0.048 0.000 1.141 220 S HN 0.687 nan 8.310 nan 0.000 0.477 221 Q N 0.093 119.516 119.800 -0.629 0.000 2.500 221 Q HA -0.088 4.254 4.340 0.003 0.000 0.213 221 Q C 0.280 175.928 176.000 -0.586 0.000 0.974 221 Q CA 1.468 56.760 55.803 -0.851 0.000 0.918 221 Q CB -0.684 27.095 28.738 -1.598 0.000 0.980 221 Q HN 0.837 nan 8.270 nan 0.000 0.505 222 Y N 1.638 121.868 120.300 -0.118 0.000 2.478 222 Y HA 0.103 4.654 4.550 0.003 0.000 0.261 222 Y C 0.904 176.809 175.900 0.008 0.000 1.127 222 Y CA 0.597 58.680 58.100 -0.028 0.000 1.288 222 Y CB 0.281 38.679 38.460 -0.103 0.000 1.084 222 Y HN 0.460 nan 8.280 nan 0.000 0.530 223 N N -1.709 117.032 118.700 0.069 0.000 2.194 223 N HA 0.169 4.911 4.740 0.003 0.000 0.231 223 N C -1.097 174.441 175.510 0.047 0.000 1.247 223 N CA 0.075 53.165 53.050 0.067 0.000 0.884 223 N CB 0.013 38.542 38.487 0.070 0.000 1.146 223 N HN -0.116 nan 8.380 nan 0.000 0.516 224 V N 1.672 121.604 119.914 0.030 0.000 2.398 224 V HA 0.443 4.565 4.120 0.003 0.000 0.286 224 V C -0.147 176.022 176.094 0.124 0.000 1.026 224 V CA -0.746 61.600 62.300 0.077 0.000 0.868 224 V CB 1.441 33.292 31.823 0.047 0.000 0.982 224 V HN 0.191 nan 8.190 nan 0.000 0.443 225 L N 5.418 126.767 121.223 0.209 0.000 2.334 225 L HA 0.791 5.133 4.340 0.003 0.000 0.275 225 L C -0.648 176.403 176.870 0.301 0.000 1.036 225 L CA -0.803 54.174 54.840 0.229 0.000 0.807 225 L CB 1.894 44.089 42.059 0.226 0.000 1.231 225 L HN 0.323 nan 8.230 nan 0.000 0.438 226 V N 0.810 120.866 119.914 0.236 0.000 2.841 226 V HA 0.702 4.823 4.120 0.003 0.000 0.310 226 V C -0.300 175.928 176.094 0.224 0.000 1.090 226 V CA -0.411 62.025 62.300 0.227 0.000 0.930 226 V CB 2.078 33.985 31.823 0.140 0.000 1.014 226 V HN 0.980 nan 8.190 nan 0.000 0.425 227 S N 1.560 117.414 115.700 0.257 0.000 2.720 227 S HA 0.479 4.950 4.470 0.003 0.000 0.287 227 S C 0.402 175.085 174.600 0.139 0.000 1.168 227 S CA -0.779 57.538 58.200 0.194 0.000 0.832 227 S CB 1.835 65.185 63.200 0.251 0.000 1.166 227 S HN 0.622 nan 8.310 nan 0.000 0.493 228 E N 0.778 121.039 120.200 0.102 0.000 2.267 228 E HA -0.161 4.190 4.350 0.003 0.000 0.197 228 E C 1.376 178.011 176.600 0.059 0.000 0.998 228 E CA 1.214 57.653 56.400 0.065 0.000 0.830 228 E CB -0.169 29.562 29.700 0.050 0.000 0.751 228 E HN 0.679 nan 8.360 nan 0.000 0.491 229 E N 0.466 120.727 120.200 0.103 0.000 2.072 229 E HA -0.028 4.324 4.350 0.003 0.000 0.191 229 E C 1.205 177.778 176.600 -0.046 0.000 0.985 229 E CA 0.921 57.367 56.400 0.076 0.000 0.801 229 E CB 0.186 30.009 29.700 0.204 0.000 0.750 229 E HN 0.233 nan 8.360 nan 0.000 0.452 230 G N 0.388 109.134 108.800 -0.092 0.000 2.392 230 G HA2 0.330 4.291 3.960 0.003 0.000 0.260 230 G HA3 0.330 4.291 3.960 0.003 0.000 0.260 230 G C -1.536 173.204 174.900 -0.266 0.000 1.226 230 G CA -0.440 44.504 45.100 -0.260 0.000 0.913 230 G HN 0.146 nan 8.290 nan 0.000 0.483 231 I N -3.115 117.219 120.570 -0.394 0.000 2.797 231 I HA 0.929 5.101 4.170 0.003 0.000 0.307 231 I C -0.857 175.039 176.117 -0.369 0.000 1.033 231 I CA -1.218 59.983 61.300 -0.165 0.000 1.071 231 I CB 2.307 40.274 38.000 -0.056 0.000 1.255 231 I HN 0.567 nan 8.210 nan 0.000 0.445 232 W N 3.563 124.910 121.300 0.079 0.000 3.031 232 W HA 0.649 5.311 4.660 0.003 0.000 0.337 232 W C -1.207 175.400 176.519 0.147 0.000 1.187 232 W CA -0.740 56.676 57.345 0.119 0.000 1.166 232 W CB 2.096 31.623 29.460 0.111 0.000 1.437 232 W HN 0.357 nan 8.180 nan 0.000 0.551 233 I N 3.276 124.135 120.570 0.480 0.000 2.509 233 I HA 0.410 4.582 4.170 0.003 0.000 0.293 233 I C 0.152 176.552 176.117 0.472 0.000 1.020 233 I CA -0.843 60.703 61.300 0.409 0.000 1.088 233 I CB 1.758 40.043 38.000 0.475 0.000 1.267 233 I HN 0.236 nan 8.210 nan 0.000 0.430 234 I N 0.959 121.698 120.570 0.281 0.000 3.294 234 I HA 0.695 4.867 4.170 0.003 0.000 0.311 234 I C -0.957 175.175 176.117 0.026 0.000 1.111 234 I CA -0.775 60.681 61.300 0.260 0.000 0.976 234 I CB 1.937 40.052 38.000 0.192 0.000 1.260 234 I HN 0.558 nan 8.210 nan 0.000 0.474 235 D N 0.971 121.414 120.400 0.072 0.000 3.830 235 D HA -0.197 4.445 4.640 0.003 0.000 0.247 235 D C -0.948 175.158 176.300 -0.323 0.000 1.073 235 D CA 0.655 54.647 54.000 -0.014 0.000 1.116 235 D CB -1.052 39.760 40.800 0.020 0.000 0.909 235 D HN 0.580 nan 8.370 nan 0.000 0.418 236 F N 1.785 121.672 119.950 -0.104 0.000 2.684 236 F HA 0.266 4.794 4.527 0.002 0.000 0.298 236 F C -0.936 174.788 175.800 -0.125 0.000 1.120 236 F CA -0.680 57.176 58.000 -0.240 0.000 1.332 236 F CB 0.361 39.227 39.000 -0.222 0.000 0.986 236 F HN 0.204 nan 8.300 nan 0.000 0.524 237 P HA -0.198 nan 4.420 nan 0.000 0.221 237 P C 1.066 178.391 177.300 0.042 0.000 1.150 237 P CA 1.305 64.477 63.100 0.120 0.000 0.800 237 P CB 0.132 31.970 31.700 0.229 0.000 0.787 238 Q N 0.447 120.246 119.800 -0.003 0.000 2.280 238 Q HA 0.082 4.424 4.340 0.003 0.000 0.201 238 Q C 0.442 176.443 176.000 0.001 0.000 0.890 238 Q CA 0.029 55.834 55.803 0.003 0.000 0.947 238 Q CB -0.860 27.883 28.738 0.009 0.000 1.081 238 Q HN 0.194 nan 8.270 nan 0.000 0.502 239 S N 0.592 116.286 115.700 -0.011 0.000 2.579 239 S HA 0.439 4.911 4.470 0.003 0.000 0.275 239 S C 0.559 175.191 174.600 0.053 0.000 1.345 239 S CA -0.103 58.118 58.200 0.035 0.000 1.031 239 S CB 1.266 64.527 63.200 0.102 0.000 0.892 239 S HN 0.420 nan 8.310 nan 0.000 0.529 240 V N -0.966 119.003 119.914 0.090 0.000 3.102 240 V HA 0.661 4.783 4.120 0.003 0.000 0.312 240 V C -0.627 175.509 176.094 0.069 0.000 1.135 240 V CA -1.284 61.066 62.300 0.082 0.000 1.022 240 V CB 1.371 33.272 31.823 0.130 0.000 1.056 240 V HN 0.971 nan 8.190 nan 0.000 0.436 241 E N 1.148 121.359 120.200 0.019 0.000 2.313 241 E HA 0.442 4.794 4.350 0.003 0.000 0.276 241 E C -0.642 175.897 176.600 -0.101 0.000 1.031 241 E CA -0.733 55.638 56.400 -0.048 0.000 0.857 241 E CB 1.898 31.543 29.700 -0.091 0.000 1.040 241 E HN 0.578 nan 8.360 nan 0.000 0.408 242 V N 2.856 122.626 119.914 -0.240 0.000 2.557 242 V HA 0.116 4.238 4.120 0.003 0.000 0.301 242 V C 1.415 177.055 176.094 -0.756 0.000 1.026 242 V CA 1.838 63.708 62.300 -0.717 0.000 1.137 242 V CB 0.180 31.592 31.823 -0.684 0.000 0.917 242 V HN 1.114 nan 8.190 nan 0.000 0.484 243 G N 3.608 111.731 108.800 -1.128 0.000 2.313 243 G HA2 -0.178 3.784 3.960 0.003 0.000 0.215 243 G HA3 -0.178 3.784 3.960 0.003 0.000 0.215 243 G C 0.117 175.017 174.900 0.000 0.000 1.023 243 G CA 0.035 44.904 45.100 -0.384 0.000 0.626 243 G HN 0.650 nan 8.290 nan 0.000 0.503 244 E N 1.287 121.508 120.200 0.034 0.000 2.418 244 E HA 0.379 4.731 4.350 0.003 0.000 0.261 244 E C 0.424 177.202 176.600 0.296 0.000 1.070 244 E CA -0.121 56.369 56.400 0.151 0.000 0.931 244 E CB 0.543 30.305 29.700 0.102 0.000 0.954 244 E HN 0.329 nan 8.360 nan 0.000 0.439 245 E N 0.598 120.907 120.200 0.182 0.000 2.558 245 E HA -0.027 4.325 4.350 0.003 0.000 0.255 245 E C 0.697 177.379 176.600 0.136 0.000 0.968 245 E CA 1.296 57.784 56.400 0.148 0.000 0.939 245 E CB -0.064 29.687 29.700 0.084 0.000 0.921 245 E HN 0.661 nan 8.360 nan 0.000 0.477 246 G N 4.979 113.823 108.800 0.074 0.000 2.168 246 G HA2 -0.290 3.672 3.960 0.003 0.000 0.263 246 G HA3 -0.290 3.672 3.960 0.003 0.000 0.263 246 G C 0.899 175.773 174.900 -0.043 0.000 0.977 246 G CA 0.638 45.728 45.100 -0.017 0.000 0.659 246 G HN 0.767 nan 8.290 nan 0.000 0.533 247 W N 0.445 121.768 121.300 0.038 0.000 2.342 247 W HA -0.080 4.580 4.660 0.001 0.000 0.297 247 W C 1.828 178.375 176.519 0.046 0.000 1.213 247 W CA 1.278 58.655 57.345 0.053 0.000 1.251 247 W CB -0.865 28.637 29.460 0.070 0.000 1.136 247 W HN 0.433 nan 8.180 nan 0.000 0.526 248 R N 1.222 120.883 120.500 -1.399 0.000 2.073 248 R HA -0.134 4.207 4.340 0.003 0.000 0.229 248 R C 2.070 178.056 176.300 -0.523 0.000 1.120 248 R CA 2.001 57.296 56.100 -1.342 0.000 0.967 248 R CB -0.156 29.257 30.300 -1.478 0.000 0.862 248 R HN 0.005 nan 8.270 nan 0.000 0.436 249 E N 0.599 120.573 120.200 -0.375 0.000 2.106 249 E HA -0.122 4.230 4.350 0.003 0.000 0.192 249 E C 1.848 178.388 176.600 -0.100 0.000 0.984 249 E CA 1.175 57.459 56.400 -0.193 0.000 0.806 249 E CB -0.115 29.501 29.700 -0.141 0.000 0.750 249 E HN 0.399 nan 8.360 nan 0.000 0.458 250 I N 0.207 120.744 120.570 -0.054 0.000 2.226 250 I HA -0.239 3.933 4.170 0.003 0.000 0.245 250 I C 2.150 178.300 176.117 0.055 0.000 1.100 250 I CA 0.558 61.877 61.300 0.033 0.000 1.374 250 I CB -0.195 37.861 38.000 0.094 0.000 1.057 250 I HN 0.152 nan 8.210 nan 0.000 0.413 251 L N 1.023 122.278 121.223 0.053 0.000 2.017 251 L HA -0.209 4.133 4.340 0.003 0.000 0.208 251 L C 2.342 179.210 176.870 -0.003 0.000 1.073 251 L CA 1.917 56.797 54.840 0.067 0.000 0.745 251 L CB -0.679 41.434 42.059 0.091 0.000 0.894 251 L HN 0.196 nan 8.230 nan 0.000 0.432 252 E N -0.784 119.378 120.200 -0.063 0.000 2.110 252 E HA -0.269 4.082 4.350 0.003 0.000 0.193 252 E C 2.302 178.886 176.600 -0.027 0.000 0.988 252 E CA 1.225 57.588 56.400 -0.063 0.000 0.804 252 E CB -0.218 29.426 29.700 -0.094 0.000 0.745 252 E HN 0.439 nan 8.360 nan 0.000 0.458 253 R N 0.974 121.466 120.500 -0.013 0.000 2.081 253 R HA -0.172 4.169 4.340 0.003 0.000 0.235 253 R C 1.530 177.844 176.300 0.023 0.000 1.131 253 R CA 1.760 57.864 56.100 0.007 0.000 0.960 253 R CB 0.003 30.312 30.300 0.016 0.000 0.856 253 R HN 0.076 nan 8.270 nan 0.000 0.436 254 D N -0.028 120.394 120.400 0.037 0.000 2.104 254 D HA -0.148 4.493 4.640 0.003 0.000 0.194 254 D C 1.940 178.249 176.300 0.016 0.000 0.994 254 D CA 1.391 55.412 54.000 0.035 0.000 0.830 254 D CB -0.173 40.665 40.800 0.064 0.000 0.959 254 D HN 0.111 nan 8.370 nan 0.000 0.452 255 V N 0.757 120.676 119.914 0.008 0.000 2.307 255 V HA -0.213 3.909 4.120 0.003 0.000 0.245 255 V C 2.585 178.685 176.094 0.010 0.000 1.045 255 V CA 1.684 63.981 62.300 -0.005 0.000 1.024 255 V CB -0.448 31.361 31.823 -0.023 0.000 0.651 255 V HN 0.114 nan 8.190 nan 0.000 0.449 256 R N 0.324 120.830 120.500 0.009 0.000 2.083 256 R HA -0.200 4.141 4.340 0.003 0.000 0.237 256 R C 2.203 178.532 176.300 0.047 0.000 1.137 256 R CA 2.123 58.236 56.100 0.020 0.000 0.951 256 R CB -0.280 30.025 30.300 0.010 0.000 0.851 256 R HN 0.512 nan 8.270 nan 0.000 0.434 257 N N 0.492 119.221 118.700 0.048 0.000 2.142 257 N HA -0.157 4.584 4.740 0.003 0.000 0.186 257 N C 1.626 177.206 175.510 0.117 0.000 1.023 257 N CA 1.081 54.172 53.050 0.068 0.000 0.852 257 N CB -0.225 38.291 38.487 0.049 0.000 0.998 257 N HN 0.219 nan 8.380 nan 0.000 0.424 258 I N 1.015 121.650 120.570 0.108 0.000 2.353 258 I HA -0.042 4.130 4.170 0.003 0.000 0.248 258 I C 1.845 178.157 176.117 0.325 0.000 1.119 258 I CA 0.672 62.093 61.300 0.202 0.000 1.417 258 I CB -0.073 38.006 38.000 0.130 0.000 1.078 258 I HN 0.042 nan 8.210 nan 0.000 0.421 259 I N -0.292 120.384 120.570 0.177 0.000 2.226 259 I HA -0.317 3.855 4.170 0.003 0.000 0.245 259 I C 2.255 178.487 176.117 0.193 0.000 1.100 259 I CA 1.667 63.063 61.300 0.160 0.000 1.374 259 I CB -0.768 37.266 38.000 0.056 0.000 1.057 259 I HN 0.191 nan 8.210 nan 0.000 0.413 260 T N -0.019 114.624 114.554 0.148 0.000 2.720 260 T HA -0.261 4.091 4.350 0.003 0.000 0.268 260 T C 1.760 176.523 174.700 0.106 0.000 1.037 260 T CA 1.546 63.710 62.100 0.107 0.000 1.144 260 T CB -0.455 68.461 68.868 0.080 0.000 0.864 260 T HN 0.367 nan 8.240 nan 0.000 0.444 261 Y N 0.913 121.254 120.300 0.068 0.000 2.128 261 Y HA -0.169 4.382 4.550 0.003 0.000 0.284 261 Y C 1.852 177.738 175.900 -0.023 0.000 1.154 261 Y CA 1.178 59.273 58.100 -0.009 0.000 1.149 261 Y CB -0.629 37.803 38.460 -0.046 0.000 0.976 261 Y HN 0.209 nan 8.280 nan 0.000 0.505 262 F N -0.675 119.270 119.950 -0.008 0.000 2.186 262 F HA -0.200 4.329 4.527 0.003 0.000 0.299 262 F C 2.996 178.779 175.800 -0.029 0.000 1.090 262 F CA 1.734 59.754 58.000 0.033 0.000 1.307 262 F CB -0.891 38.194 39.000 0.142 0.000 1.019 262 F HN 0.137 nan 8.300 nan 0.000 0.489 263 S N 0.297 116.066 115.700 0.116 0.000 2.356 263 S HA -0.186 4.286 4.470 0.003 0.000 0.223 263 S C 2.231 176.795 174.600 -0.060 0.000 1.032 263 S CA 1.301 59.525 58.200 0.039 0.000 1.005 263 S CB -0.186 63.035 63.200 0.036 0.000 0.867 263 S HN 0.318 nan 8.310 nan 0.000 0.449 264 R N -0.222 120.192 120.500 -0.142 0.000 2.092 264 R HA -0.001 4.341 4.340 0.003 0.000 0.231 264 R C 2.409 178.518 176.300 -0.317 0.000 1.119 264 R CA 1.824 57.808 56.100 -0.193 0.000 0.970 264 R CB -0.716 29.467 30.300 -0.194 0.000 0.864 264 R HN 0.434 nan 8.270 nan 0.000 0.440 265 T N -0.698 113.522 114.554 -0.557 0.000 2.937 265 T HA -0.020 4.331 4.350 0.003 0.000 0.260 265 T C 0.748 174.976 174.700 -0.787 0.000 1.051 265 T CA 1.047 62.646 62.100 -0.835 0.000 1.141 265 T CB 0.022 68.027 68.868 -1.439 0.000 0.879 265 T HN 0.239 nan 8.240 nan 0.000 0.459 266 Y N -0.207 119.976 120.300 -0.194 0.000 2.471 266 Y HA 0.398 4.949 4.550 0.003 0.000 0.249 266 Y C 0.622 176.502 175.900 -0.033 0.000 1.116 266 Y CA -0.780 57.272 58.100 -0.081 0.000 1.240 266 Y CB 0.585 39.038 38.460 -0.010 0.000 1.251 266 Y HN -0.178 nan 8.280 nan 0.000 0.527 267 R N -0.169 120.373 120.500 0.070 0.000 3.758 267 R HA -0.159 4.183 4.340 0.003 0.000 0.299 267 R C -0.260 176.092 176.300 0.086 0.000 1.182 267 R CA 0.838 56.971 56.100 0.056 0.000 0.809 267 R CB -3.226 27.093 30.300 0.032 0.000 1.249 267 R HN 0.192 nan 8.270 nan 0.000 0.497 268 T N 0.879 115.519 114.554 0.143 0.000 2.946 268 T HA 0.030 4.381 4.350 0.003 0.000 0.311 268 T C 1.329 176.067 174.700 0.063 0.000 1.063 268 T CA 0.228 62.396 62.100 0.114 0.000 1.139 268 T CB 0.507 69.484 68.868 0.183 0.000 0.994 268 T HN 0.176 nan 8.240 nan 0.000 0.547 269 E N 0.957 121.176 120.200 0.031 0.000 2.496 269 E HA 0.098 4.449 4.350 0.003 0.000 0.200 269 E C 0.228 176.830 176.600 0.003 0.000 1.016 269 E CA -0.203 56.206 56.400 0.015 0.000 0.962 269 E CB 0.389 30.094 29.700 0.007 0.000 1.071 269 E HN 0.381 nan 8.360 nan 0.000 0.457 270 K N 1.892 122.291 120.400 -0.002 0.000 2.451 270 K HA -0.052 4.269 4.320 0.003 0.000 0.280 270 K C -0.351 176.243 176.600 -0.010 0.000 1.020 270 K CA -0.008 56.268 56.287 -0.017 0.000 1.008 270 K CB 0.452 32.930 32.500 -0.037 0.000 0.917 270 K HN -0.099 nan 8.250 nan 0.000 0.478 271 D N 4.350 124.740 120.400 -0.016 0.000 2.317 271 D HA 0.049 4.691 4.640 0.003 0.000 0.252 271 D C 0.994 177.284 176.300 -0.017 0.000 1.174 271 D CA -0.066 53.926 54.000 -0.013 0.000 0.866 271 D CB 0.601 41.392 40.800 -0.014 0.000 1.127 271 D HN 0.515 nan 8.370 nan 0.000 0.467 272 I N 3.268 123.831 120.570 -0.012 0.000 2.179 272 I HA -0.222 3.949 4.170 0.003 0.000 0.242 272 I C 2.052 178.155 176.117 -0.023 0.000 1.088 272 I CA 0.894 62.186 61.300 -0.014 0.000 1.357 272 I CB -0.374 37.622 38.000 -0.006 0.000 1.051 272 I HN 0.542 nan 8.210 nan 0.000 0.409 273 N N 0.474 119.161 118.700 -0.022 0.000 2.120 273 N HA -0.169 4.572 4.740 0.003 0.000 0.188 273 N C 1.866 177.359 175.510 -0.028 0.000 1.024 273 N CA 1.690 54.724 53.050 -0.027 0.000 0.852 273 N CB 0.088 38.561 38.487 -0.024 0.000 1.003 273 N HN 0.140 nan 8.380 nan 0.000 0.424 274 S N -0.241 115.445 115.700 -0.024 0.000 2.368 274 S HA -0.065 4.406 4.470 0.003 0.000 0.225 274 S C 2.031 176.613 174.600 -0.029 0.000 1.030 274 S CA 0.987 59.172 58.200 -0.024 0.000 0.999 274 S CB -0.525 62.662 63.200 -0.022 0.000 0.844 274 S HN 0.587 nan 8.310 nan 0.000 0.459 275 A N 1.403 124.203 122.820 -0.033 0.000 1.902 275 A HA -0.037 4.285 4.320 0.003 0.000 0.217 275 A C 2.083 179.640 177.584 -0.044 0.000 1.181 275 A CA 1.151 53.164 52.037 -0.041 0.000 0.623 275 A CB -0.684 18.289 19.000 -0.045 0.000 0.818 275 A HN 0.467 nan 8.150 nan 0.000 0.443 276 I N -0.161 120.381 120.570 -0.046 0.000 2.179 276 I HA -0.241 3.930 4.170 0.003 0.000 0.242 276 I C 1.919 177.999 176.117 -0.063 0.000 1.088 276 I CA 1.551 62.814 61.300 -0.062 0.000 1.357 276 I CB -0.410 37.553 38.000 -0.063 0.000 1.051 276 I HN 0.246 nan 8.210 nan 0.000 0.409 277 D N 0.355 120.728 120.400 -0.044 0.000 2.123 277 D HA -0.222 4.420 4.640 0.003 0.000 0.196 277 D C 2.175 178.465 176.300 -0.017 0.000 0.992 277 D CA 1.108 55.091 54.000 -0.029 0.000 0.833 277 D CB -0.319 40.468 40.800 -0.021 0.000 0.954 277 D HN 0.242 nan 8.370 nan 0.000 0.455 278 R N 0.323 120.812 120.500 -0.018 0.000 2.096 278 R HA -0.065 4.276 4.340 0.003 0.000 0.235 278 R C 2.371 178.675 176.300 0.007 0.000 1.127 278 R CA 0.835 56.932 56.100 -0.006 0.000 0.968 278 R CB -0.248 30.043 30.300 -0.016 0.000 0.861 278 R HN 0.159 nan 8.270 nan 0.000 0.440 279 I N 0.377 120.938 120.570 -0.016 0.000 2.252 279 I HA -0.247 3.925 4.170 0.003 0.000 0.245 279 I C 1.681 177.794 176.117 -0.006 0.000 1.102 279 I CA 0.607 61.903 61.300 -0.006 0.000 1.385 279 I CB -0.075 37.889 38.000 -0.059 0.000 1.064 279 I HN 0.210 nan 8.210 nan 0.000 0.414 280 L N 0.692 121.867 121.223 -0.079 0.000 2.465 280 L HA -0.138 4.204 4.340 0.003 0.000 0.224 280 L C 2.254 179.199 176.870 0.126 0.000 1.145 280 L CA 1.565 56.356 54.840 -0.082 0.000 0.834 280 L CB -1.008 41.003 42.059 -0.079 0.000 0.944 280 L HN 0.448 nan 8.230 nan 0.000 0.451 281 Q N -1.275 118.588 119.800 0.106 0.000 2.424 281 Q HA 0.051 4.393 4.340 0.003 0.000 0.204 281 Q C 0.626 176.713 176.000 0.144 0.000 0.933 281 Q CA 0.220 56.091 55.803 0.113 0.000 0.929 281 Q CB -0.233 28.544 28.738 0.064 0.000 1.037 281 Q HN 0.407 nan 8.270 nan 0.000 0.511 282 E N 0.000 120.313 120.200 0.188 0.000 2.725 282 E HA 0.000 4.352 4.350 0.003 0.000 0.291 282 E CA 0.000 56.511 56.400 0.185 0.000 0.976 282 E CB 0.000 29.812 29.700 0.187 0.000 0.812 282 E HN 0.000 nan 8.360 nan 0.000 0.440