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 1ymh_1_D DATA FIRST_RESID 1 DATA SEQUENCE QIQLVQSGPE LKKPGETVKI ScKASGYTFT DFSMHWVNQA PGKGLNWMGW DATA SEQUENCE VTETGEPTYA DDFKGRFAFS LETSASTAYL QLKNEDTATY FcARFLLRQF DATA SEQUENCE DVWGAGTTVT VSSAKTTPPS VYPLAPGSAA QTNSMVTLGc LVKGYFPEPV DATA SEQUENCE TVTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVPSSTWPS ETVTcNVAHP DATA SEQUENCE ASSTKVDKKI VPR 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.024 176.000 0.039 0.000 1.003 1 Q CA 0.000 55.817 55.803 0.023 0.000 1.022 1 Q CB 0.000 28.750 28.738 0.020 0.000 1.108 2 I N 3.331 123.920 120.570 0.031 0.000 2.312 2 I HA 0.234 4.298 4.170 -0.176 0.000 0.291 2 I C 0.225 176.367 176.117 0.040 0.000 1.031 2 I CA 0.289 61.617 61.300 0.046 0.000 1.293 2 I CB 0.745 38.735 38.000 -0.017 0.000 1.403 2 I HN 0.571 nan 8.210 nan 0.000 0.484 3 Q N 6.574 126.434 119.800 0.100 0.000 2.832 3 Q HA 0.680 4.915 4.340 -0.176 0.000 0.322 3 Q C -1.932 174.137 176.000 0.115 0.000 0.842 3 Q CA -1.088 54.759 55.803 0.073 0.000 0.780 3 Q CB 2.213 30.980 28.738 0.048 0.000 1.411 3 Q HN 0.490 nan 8.270 nan 0.000 0.490 4 L N 1.469 122.737 121.223 0.076 0.000 2.555 4 L HA 0.507 4.742 4.340 -0.176 0.000 0.264 4 L C -1.370 175.528 176.870 0.047 0.000 0.972 4 L CA -0.877 54.000 54.840 0.063 0.000 0.876 4 L CB 2.273 44.348 42.059 0.026 0.000 1.216 4 L HN 0.467 nan 8.230 nan 0.000 0.415 5 V N 3.264 123.199 119.914 0.036 0.000 2.328 5 V HA 0.308 4.323 4.120 -0.176 0.000 0.278 5 V C 0.083 176.191 176.094 0.024 0.000 1.021 5 V CA -0.463 61.855 62.300 0.030 0.000 0.838 5 V CB 1.501 33.335 31.823 0.019 0.000 0.999 5 V HN 0.703 nan 8.190 nan 0.000 0.447 6 Q N 2.435 122.258 119.800 0.038 0.000 2.260 6 Q HA 0.467 4.702 4.340 -0.176 0.000 0.242 6 Q C 0.433 176.460 176.000 0.046 0.000 0.932 6 Q CA -0.463 55.372 55.803 0.053 0.000 0.891 6 Q CB 1.458 30.244 28.738 0.080 0.000 1.222 6 Q HN 0.838 nan 8.270 nan 0.000 0.453 7 S N 0.260 115.994 115.700 0.057 0.000 2.608 7 S HA 0.425 4.790 4.470 -0.176 0.000 0.261 7 S C 0.546 175.168 174.600 0.037 0.000 1.314 7 S CA -0.618 57.609 58.200 0.045 0.000 0.992 7 S CB 0.581 63.814 63.200 0.056 0.000 0.935 7 S HN 0.716 nan 8.310 nan 0.000 0.564 8 G N 0.332 109.145 108.800 0.022 0.000 2.611 8 G HA2 0.488 4.343 3.960 -0.176 0.000 0.273 8 G HA3 0.488 4.343 3.960 -0.176 0.000 0.273 8 G C -2.613 172.292 174.900 0.007 0.000 1.305 8 G CA -1.480 43.624 45.100 0.007 0.000 1.010 8 G HN 0.651 nan 8.290 nan 0.000 0.509 9 P HA 0.238 nan 4.420 nan 0.000 0.281 9 P C -0.803 176.491 177.300 -0.009 0.000 1.252 9 P CA -0.065 63.031 63.100 -0.007 0.000 0.778 9 P CB 1.523 33.207 31.700 -0.026 0.000 0.895 10 E N 2.744 122.948 120.200 0.007 0.000 2.156 10 E HA 0.286 4.530 4.350 -0.176 0.000 0.279 10 E C -0.560 176.052 176.600 0.020 0.000 0.965 10 E CA -0.885 55.520 56.400 0.010 0.000 0.789 10 E CB 1.767 31.474 29.700 0.012 0.000 1.098 10 E HN 0.413 nan 8.360 nan 0.000 0.397 11 L N 4.277 125.513 121.223 0.021 0.000 2.264 11 L HA 0.276 4.511 4.340 -0.176 0.000 0.287 11 L C -0.853 176.054 176.870 0.063 0.000 1.039 11 L CA -0.294 54.578 54.840 0.053 0.000 0.829 11 L CB 0.310 42.400 42.059 0.051 0.000 1.211 11 L HN 0.266 nan 8.230 nan 0.000 0.427 12 K N 4.788 125.228 120.400 0.067 0.000 2.270 12 K HA 0.422 4.636 4.320 -0.176 0.000 0.255 12 K C -0.490 176.150 176.600 0.067 0.000 0.936 12 K CA -0.857 55.462 56.287 0.052 0.000 0.809 12 K CB 2.408 34.920 32.500 0.020 0.000 1.131 12 K HN 0.458 nan 8.250 nan 0.000 0.427 13 K N 2.246 122.676 120.400 0.051 0.000 2.355 13 K HA 0.138 4.353 4.320 -0.176 0.000 0.270 13 K C -2.345 174.267 176.600 0.020 0.000 1.003 13 K CA -1.419 54.891 56.287 0.039 0.000 0.957 13 K CB 0.009 32.525 32.500 0.025 0.000 0.939 13 K HN 0.192 nan 8.250 nan 0.000 0.482 14 P HA -0.165 nan 4.420 nan 0.000 0.263 14 P C 0.506 177.801 177.300 -0.009 0.000 1.168 14 P CA 1.373 64.478 63.100 0.008 0.000 0.759 14 P CB 0.397 32.102 31.700 0.009 0.000 0.782 15 G N 1.772 110.560 108.800 -0.020 0.000 2.205 15 G HA2 -0.320 3.535 3.960 -0.176 0.000 0.269 15 G HA3 -0.320 3.535 3.960 -0.176 0.000 0.269 15 G C 0.335 175.208 174.900 -0.045 0.000 0.977 15 G CA 0.427 45.505 45.100 -0.037 0.000 0.652 15 G HN 0.537 nan 8.290 nan 0.000 0.539 16 E N -0.106 120.073 120.200 -0.036 0.000 2.605 16 E HA 0.533 4.778 4.350 -0.176 0.000 0.255 16 E C 0.318 176.877 176.600 -0.069 0.000 1.369 16 E CA 0.501 56.875 56.400 -0.044 0.000 1.017 16 E CB 0.345 30.028 29.700 -0.028 0.000 1.086 16 E HN 0.169 nan 8.360 nan 0.000 0.605 17 T N 0.364 114.876 114.554 -0.069 0.000 2.841 17 T HA 0.491 4.736 4.350 -0.176 0.000 0.283 17 T C -1.301 173.356 174.700 -0.071 0.000 1.000 17 T CA -0.616 61.431 62.100 -0.089 0.000 0.977 17 T CB 1.469 70.282 68.868 -0.091 0.000 0.979 17 T HN 0.139 nan 8.240 nan 0.000 0.446 18 V N 2.966 122.827 119.914 -0.088 0.000 2.686 18 V HA 0.663 4.678 4.120 -0.176 0.000 0.306 18 V C -1.213 174.834 176.094 -0.079 0.000 1.065 18 V CA -0.743 61.515 62.300 -0.071 0.000 0.894 18 V CB 1.966 33.743 31.823 -0.078 0.000 1.004 18 V HN 0.799 nan 8.190 nan 0.000 0.424 19 K N 6.910 127.289 120.400 -0.034 0.000 2.559 19 K HA 0.589 4.804 4.320 -0.176 0.000 0.249 19 K C -0.789 175.863 176.600 0.086 0.000 0.958 19 K CA -0.565 55.724 56.287 0.004 0.000 0.901 19 K CB 1.273 33.779 32.500 0.009 0.000 1.124 19 K HN 0.756 nan 8.250 nan 0.000 0.437 20 I N 0.650 121.272 120.570 0.088 0.000 2.437 20 I HA 0.485 4.550 4.170 -0.176 0.000 0.298 20 I C 0.015 176.263 176.117 0.218 0.000 0.984 20 I CA -0.607 60.773 61.300 0.132 0.000 1.214 20 I CB 1.880 39.947 38.000 0.110 0.000 1.365 20 I HN 0.372 nan 8.210 nan 0.000 0.469 21 S N 4.251 120.047 115.700 0.159 0.000 2.690 21 S HA 0.634 4.998 4.470 -0.176 0.000 0.291 21 S C -0.483 174.161 174.600 0.074 0.000 1.138 21 S CA -0.768 57.443 58.200 0.018 0.000 1.013 21 S CB 1.777 64.916 63.200 -0.101 0.000 1.053 21 S HN 0.926 nan 8.310 nan 0.000 0.539 22 c N 1.877 120.467 118.600 -0.018 0.000 2.789 22 c HA 0.567 5.032 4.570 -0.176 0.000 0.324 22 c C -1.000 173.061 174.090 -0.048 0.000 1.042 22 c CA -0.640 55.684 56.329 -0.009 0.000 1.396 22 c CB -0.978 41.492 42.510 -0.066 0.000 1.870 22 c HN 0.962 nan 8.230 nan 0.000 0.470 23 K N 3.879 124.250 120.400 -0.049 0.000 2.211 23 K HA 0.681 4.896 4.320 -0.176 0.000 0.275 23 K C 0.266 176.864 176.600 -0.003 0.000 1.024 23 K CA 0.085 56.334 56.287 -0.063 0.000 0.887 23 K CB 1.619 34.077 32.500 -0.071 0.000 1.084 23 K HN 0.796 nan 8.250 nan 0.000 0.463 24 A N 2.027 124.846 122.820 -0.000 0.000 2.388 24 A HA 0.466 4.680 4.320 -0.176 0.000 0.257 24 A C -0.301 177.279 177.584 -0.006 0.000 1.095 24 A CA -0.140 51.932 52.037 0.059 0.000 0.791 24 A CB 0.792 19.801 19.000 0.015 0.000 1.029 24 A HN 0.515 nan 8.150 nan 0.000 0.489 25 S N -0.411 115.347 115.700 0.096 0.000 2.536 25 S HA 0.585 4.950 4.470 -0.176 0.000 0.271 25 S C 0.562 175.248 174.600 0.144 0.000 1.134 25 S CA 0.515 58.749 58.200 0.057 0.000 0.897 25 S CB 1.351 64.581 63.200 0.050 0.000 1.094 25 S HN 2.499 nan 8.310 nan 0.000 0.473 26 G N 1.824 110.681 108.800 0.095 0.000 2.184 26 G HA2 -0.239 3.616 3.960 -0.176 0.000 0.264 26 G HA3 -0.239 3.616 3.960 -0.176 0.000 0.264 26 G C -0.288 174.746 174.900 0.223 0.000 0.975 26 G CA 1.294 46.471 45.100 0.128 0.000 0.642 26 G HN 1.523 nan 8.290 nan 0.000 0.536 27 Y N -1.641 118.690 120.300 0.051 0.000 2.638 27 Y HA 0.778 5.222 4.550 -0.176 0.000 0.339 27 Y C -0.021 175.970 175.900 0.153 0.000 1.084 27 Y CA -0.976 57.176 58.100 0.087 0.000 1.068 27 Y CB 0.624 39.110 38.460 0.043 0.000 1.294 27 Y HN 0.062 nan 8.280 nan 0.000 0.480 28 T N 3.918 118.618 114.554 0.245 0.000 2.738 28 T HA 0.088 4.333 4.350 -0.176 0.000 0.294 28 T C 0.496 175.311 174.700 0.193 0.000 0.914 28 T CA -0.056 62.135 62.100 0.151 0.000 1.052 28 T CB -0.372 68.619 68.868 0.205 0.000 0.897 28 T HN 0.661 nan 8.240 nan 0.000 0.522 29 F N 3.924 123.757 119.950 -0.195 0.000 2.120 29 F HA -0.176 4.245 4.527 -0.176 0.000 0.300 29 F C 2.603 178.470 175.800 0.111 0.000 1.095 29 F CA 1.972 59.875 58.000 -0.162 0.000 1.249 29 F CB -0.367 38.550 39.000 -0.138 0.000 0.995 29 F HN 0.581 nan 8.300 nan 0.000 0.480 30 T N -3.108 111.584 114.554 0.229 0.000 3.227 30 T HA -0.044 4.201 4.350 -0.176 0.000 0.257 30 T C 0.997 175.704 174.700 0.010 0.000 1.162 30 T CA 0.882 63.031 62.100 0.081 0.000 1.051 30 T CB -0.559 68.389 68.868 0.133 0.000 0.953 30 T HN 0.167 nan 8.240 nan 0.000 0.535 31 D N -0.047 120.363 120.400 0.017 0.000 2.349 31 D HA 0.335 4.870 4.640 -0.176 0.000 0.214 31 D C -0.415 175.450 176.300 -0.725 0.000 1.063 31 D CA 0.103 53.892 54.000 -0.353 0.000 0.847 31 D CB 0.203 40.680 40.800 -0.539 0.000 0.933 31 D HN 0.479 nan 8.370 nan 0.000 0.513 32 F N -0.716 119.251 119.950 0.029 0.000 2.745 32 F HA 0.279 4.701 4.527 -0.175 0.000 0.316 32 F C -0.074 175.725 175.800 -0.000 0.000 1.155 32 F CA -1.366 56.639 58.000 0.007 0.000 0.937 32 F CB 1.010 40.003 39.000 -0.011 0.000 1.361 32 F HN -0.391 nan 8.300 nan 0.000 0.472 33 S N 0.789 116.642 115.700 0.254 0.000 2.509 33 S HA 0.743 5.108 4.470 -0.176 0.000 0.297 33 S C -0.846 173.926 174.600 0.286 0.000 1.118 33 S CA -0.654 57.700 58.200 0.256 0.000 1.074 33 S CB 1.752 65.098 63.200 0.243 0.000 1.038 33 S HN 0.581 nan 8.310 nan 0.000 0.498 34 M N 3.441 123.175 119.600 0.224 0.000 2.157 34 M HA 0.405 4.780 4.480 -0.176 0.000 0.354 34 M C -0.599 175.811 176.300 0.183 0.000 1.170 34 M CA -0.017 55.351 55.300 0.114 0.000 1.060 34 M CB 0.428 33.014 32.600 -0.023 0.000 1.615 34 M HN 0.838 nan 8.290 nan 0.000 0.460 35 H N 2.445 121.429 119.070 -0.142 0.000 2.615 35 H HA 0.498 4.948 4.556 -0.176 0.000 0.346 35 H C -1.489 173.597 175.328 -0.403 0.000 1.200 35 H CA -0.577 55.436 56.048 -0.057 0.000 1.264 35 H CB 1.407 31.323 29.762 0.257 0.000 1.699 35 H HN 0.693 nan 8.280 nan 0.000 0.567 36 W N 0.776 122.014 121.300 -0.102 0.000 2.884 36 W HA 0.429 4.982 4.660 -0.177 0.000 0.336 36 W C -1.296 175.157 176.519 -0.110 0.000 1.038 36 W CA -0.417 56.832 57.345 -0.160 0.000 1.247 36 W CB 1.247 30.566 29.460 -0.236 0.000 1.351 36 W HN 0.131 nan 8.180 nan 0.000 0.446 37 V N 3.379 123.433 119.914 0.233 0.000 2.680 37 V HA 0.559 4.574 4.120 -0.176 0.000 0.309 37 V C -0.398 175.879 176.094 0.305 0.000 1.052 37 V CA -0.941 61.513 62.300 0.255 0.000 0.908 37 V CB 1.996 34.006 31.823 0.312 0.000 1.001 37 V HN 0.583 nan 8.190 nan 0.000 0.431 38 N N 2.856 121.650 118.700 0.157 0.000 2.262 38 N HA 0.728 5.363 4.740 -0.176 0.000 0.295 38 N C -1.242 174.302 175.510 0.056 0.000 1.161 38 N CA -0.786 52.260 53.050 -0.008 0.000 0.767 38 N CB 2.560 40.872 38.487 -0.291 0.000 1.499 38 N HN 0.707 nan 8.380 nan 0.000 0.476 39 Q N 1.922 121.715 119.800 -0.011 0.000 2.281 39 Q HA 0.579 4.813 4.340 -0.176 0.000 0.263 39 Q C -1.941 174.065 176.000 0.009 0.000 0.989 39 Q CA -0.882 54.965 55.803 0.073 0.000 0.852 39 Q CB 1.833 30.686 28.738 0.192 0.000 1.337 39 Q HN 0.851 nan 8.270 nan 0.000 0.418 40 A N 4.295 127.139 122.820 0.039 0.000 2.279 40 A HA 0.775 4.989 4.320 -0.176 0.000 0.303 40 A C -2.444 175.173 177.584 0.054 0.000 1.108 40 A CA -1.557 50.506 52.037 0.044 0.000 0.830 40 A CB 0.177 19.219 19.000 0.070 0.000 1.106 40 A HN 0.630 nan 8.150 nan 0.000 0.493 41 P HA 0.184 nan 4.420 nan 0.000 0.264 41 P C 1.077 178.413 177.300 0.059 0.000 1.183 41 P CA 1.895 65.031 63.100 0.060 0.000 0.763 41 P CB 0.452 32.196 31.700 0.074 0.000 0.807 42 G N 1.063 109.895 108.800 0.053 0.000 2.205 42 G HA2 -0.279 3.576 3.960 -0.176 0.000 0.269 42 G HA3 -0.279 3.576 3.960 -0.176 0.000 0.269 42 G C 0.524 175.452 174.900 0.047 0.000 0.977 42 G CA 0.634 45.763 45.100 0.048 0.000 0.652 42 G HN 0.484 nan 8.290 nan 0.000 0.539 43 K N -0.381 120.051 120.400 0.052 0.000 2.583 43 K HA 0.737 4.952 4.320 -0.176 0.000 0.263 43 K C 0.619 177.253 176.600 0.057 0.000 1.038 43 K CA -0.033 56.287 56.287 0.056 0.000 1.031 43 K CB 0.533 33.072 32.500 0.066 0.000 1.399 43 K HN 0.675 nan 8.250 nan 0.000 0.531 44 G N 0.548 109.388 108.800 0.067 0.000 3.703 44 G HA2 0.473 4.328 3.960 -0.176 0.000 0.311 44 G HA3 0.473 4.328 3.960 -0.176 0.000 0.311 44 G C -1.291 173.662 174.900 0.089 0.000 1.430 44 G CA -0.401 44.739 45.100 0.067 0.000 0.785 44 G HN 0.224 nan 8.290 nan 0.000 0.491 45 L N 0.786 122.076 121.223 0.110 0.000 1.989 45 L HA -0.140 4.094 4.340 -0.176 0.000 0.641 45 L C -1.150 175.836 176.870 0.193 0.000 1.008 45 L CA -0.322 54.606 54.840 0.148 0.000 1.343 45 L CB -1.182 40.949 42.059 0.120 0.000 2.115 45 L HN 0.680 nan 8.230 nan 0.000 1.011 46 N N 2.491 121.319 118.700 0.214 0.000 2.346 46 N HA 0.294 4.929 4.740 -0.176 0.000 0.289 46 N C -0.898 174.773 175.510 0.269 0.000 1.027 46 N CA -0.618 52.588 53.050 0.260 0.000 0.864 46 N CB 1.619 40.272 38.487 0.276 0.000 1.370 46 N HN 0.497 nan 8.380 nan 0.000 0.481 47 W N 3.919 125.323 121.300 0.173 0.000 2.605 47 W HA 0.179 4.733 4.660 -0.176 0.000 0.327 47 W C 0.957 177.545 176.519 0.114 0.000 1.332 47 W CA -0.217 57.226 57.345 0.163 0.000 1.403 47 W CB 0.236 29.814 29.460 0.196 0.000 1.452 47 W HN 0.613 nan 8.180 nan 0.000 0.503 48 M N 4.533 123.763 119.600 -0.616 0.000 2.334 48 M HA 0.195 4.569 4.480 -0.176 0.000 0.266 48 M C 1.392 177.249 176.300 -0.738 0.000 1.082 48 M CA 1.500 56.288 55.300 -0.855 0.000 1.141 48 M CB -0.321 31.784 32.600 -0.825 0.000 1.380 48 M HN 0.603 nan 8.290 nan 0.000 0.440 49 G N -0.286 107.658 108.800 -1.427 0.000 2.270 49 G HA2 -0.019 3.836 3.960 -0.176 0.000 0.268 49 G HA3 -0.019 3.836 3.960 -0.176 0.000 0.268 49 G C -2.105 172.600 174.900 -0.326 0.000 1.312 49 G CA -0.454 43.841 45.100 -1.342 0.000 1.050 49 G HN 0.434 nan 8.290 nan 0.000 0.474 50 W N -1.615 119.490 121.300 -0.325 0.000 3.098 50 W HA 0.884 5.438 4.660 -0.176 0.000 0.367 50 W C -0.712 175.736 176.519 -0.119 0.000 1.163 50 W CA -0.484 56.641 57.345 -0.367 0.000 1.113 50 W CB 0.566 29.668 29.460 -0.598 0.000 1.501 50 W HN 1.354 nan 8.180 nan 0.000 0.598 51 V N -0.340 119.755 119.914 0.302 0.000 5.000 51 V HA 0.529 4.544 4.120 -0.176 0.000 0.311 51 V C 0.574 176.837 176.094 0.282 0.000 1.608 51 V CA 0.946 63.326 62.300 0.133 0.000 0.814 51 V CB 1.197 33.154 31.823 0.224 0.000 1.241 51 V HN 0.927 nan 8.190 nan 0.000 0.451 52 T N -3.415 111.200 114.554 0.101 0.000 3.211 52 T HA 0.154 4.399 4.350 -0.176 0.000 0.261 52 T C 1.169 175.912 174.700 0.072 0.000 0.880 52 T CA 0.845 62.940 62.100 -0.009 0.000 0.903 52 T CB -0.121 68.454 68.868 -0.487 0.000 1.264 52 T HN 0.468 nan 8.240 nan 0.000 0.532 53 E N 2.688 122.929 120.200 0.068 0.000 2.333 53 E HA -0.118 4.126 4.350 -0.176 0.000 0.200 53 E C 1.860 178.512 176.600 0.087 0.000 1.010 53 E CA 2.119 58.568 56.400 0.082 0.000 0.841 53 E CB -0.307 29.432 29.700 0.065 0.000 0.757 53 E HN 0.839 nan 8.360 nan 0.000 0.508 54 T N -7.056 107.550 114.554 0.087 0.000 3.098 54 T HA 0.325 4.569 4.350 -0.176 0.000 0.256 54 T C 1.533 176.273 174.700 0.066 0.000 0.921 54 T CA 0.563 62.702 62.100 0.066 0.000 0.916 54 T CB 0.311 69.204 68.868 0.042 0.000 1.246 54 T HN 0.276 nan 8.240 nan 0.000 0.511 55 G N 1.510 110.360 108.800 0.084 0.000 2.176 55 G HA2 -0.234 3.621 3.960 -0.176 0.000 0.253 55 G HA3 -0.234 3.621 3.960 -0.176 0.000 0.253 55 G C -0.125 174.790 174.900 0.024 0.000 0.979 55 G CA 0.236 45.385 45.100 0.082 0.000 0.641 55 G HN 0.749 nan 8.290 nan 0.000 0.530 56 E N 1.897 122.077 120.200 -0.034 0.000 1.985 56 E HA 0.294 4.538 4.350 -0.176 0.000 0.268 56 E C -2.043 174.369 176.600 -0.313 0.000 1.219 56 E CA -1.723 54.593 56.400 -0.141 0.000 0.942 56 E CB 0.438 30.046 29.700 -0.153 0.000 1.045 56 E HN 0.195 nan 8.360 nan 0.000 0.413 57 P HA -0.048 nan 4.420 nan 0.000 0.266 57 P C -1.043 175.866 177.300 -0.651 0.000 1.193 57 P CA 0.417 63.232 63.100 -0.474 0.000 0.770 57 P CB 0.623 32.062 31.700 -0.435 0.000 0.836 58 T N 2.101 116.180 114.554 -0.792 0.000 3.298 58 T HA 0.250 4.494 4.350 -0.176 0.000 0.318 58 T C -0.484 173.972 174.700 -0.406 0.000 1.165 58 T CA -0.458 61.303 62.100 -0.566 0.000 1.557 58 T CB -0.614 67.812 68.868 -0.737 0.000 0.898 58 T HN 0.113 nan 8.240 nan 0.000 0.585 59 Y N 1.474 121.709 120.300 -0.108 0.000 2.607 59 Y HA 0.430 4.875 4.550 -0.176 0.000 0.348 59 Y C 1.083 176.981 175.900 -0.003 0.000 1.261 59 Y CA -0.459 57.592 58.100 -0.082 0.000 1.480 59 Y CB 0.343 38.731 38.460 -0.119 0.000 1.358 59 Y HN 0.614 nan 8.280 nan 0.000 0.630 60 A N 0.984 123.915 122.820 0.185 0.000 2.288 60 A HA 0.277 4.491 4.320 -0.176 0.000 0.328 60 A C 0.928 178.627 177.584 0.191 0.000 1.123 60 A CA -0.589 51.573 52.037 0.207 0.000 0.861 60 A CB 0.542 19.683 19.000 0.236 0.000 1.272 60 A HN 0.863 nan 8.150 nan 0.000 0.490 61 D N -0.224 120.269 120.400 0.154 0.000 2.123 61 D HA -0.146 4.389 4.640 -0.176 0.000 0.196 61 D C 0.156 176.451 176.300 -0.008 0.000 0.992 61 D CA 1.636 55.682 54.000 0.077 0.000 0.833 61 D CB 0.118 40.960 40.800 0.070 0.000 0.954 61 D HN 0.536 nan 8.370 nan 0.000 0.455 62 D N -1.062 119.294 120.400 -0.073 0.000 2.352 62 D HA 0.011 4.546 4.640 -0.176 0.000 0.232 62 D C -0.534 175.343 176.300 -0.705 0.000 1.055 62 D CA 0.241 54.025 54.000 -0.361 0.000 0.891 62 D CB -0.034 40.480 40.800 -0.476 0.000 0.897 62 D HN 0.122 nan 8.370 nan 0.000 0.529 63 F N 0.288 120.183 119.950 -0.091 0.000 3.094 63 F HA 0.383 4.804 4.527 -0.176 0.000 0.385 63 F C -0.065 175.671 175.800 -0.106 0.000 1.231 63 F CA -0.760 57.089 58.000 -0.252 0.000 1.207 63 F CB 1.202 39.881 39.000 -0.535 0.000 1.703 63 F HN -0.489 nan 8.300 nan 0.000 0.610 64 K N 0.621 121.083 120.400 0.103 0.000 2.600 64 K HA 0.559 4.774 4.320 -0.176 0.000 0.262 64 K C 0.169 176.747 176.600 -0.037 0.000 0.935 64 K CA -0.085 56.166 56.287 -0.060 0.000 0.866 64 K CB 2.334 34.823 32.500 -0.018 0.000 1.354 64 K HN 0.574 nan 8.250 nan 0.000 0.419 65 G N 2.238 110.953 108.800 -0.142 0.000 5.064 65 G HA2 -0.317 3.538 3.960 -0.176 0.000 0.277 65 G HA3 -0.317 3.538 3.960 -0.176 0.000 0.277 65 G C 0.668 175.438 174.900 -0.216 0.000 1.580 65 G CA 0.174 45.190 45.100 -0.139 0.000 1.109 65 G HN 0.559 nan 8.290 nan 0.000 0.695 66 R N 0.281 120.646 120.500 -0.226 0.000 2.235 66 R HA 0.221 4.455 4.340 -0.176 0.000 0.213 66 R C 0.238 176.099 176.300 -0.732 0.000 1.059 66 R CA 0.782 56.614 56.100 -0.446 0.000 0.997 66 R CB -0.081 29.898 30.300 -0.534 0.000 0.884 66 R HN 0.323 nan 8.270 nan 0.000 0.462 67 F N 0.393 120.126 119.950 -0.362 0.000 2.436 67 F HA 0.525 4.946 4.527 -0.177 0.000 0.340 67 F C 0.175 175.575 175.800 -0.666 0.000 1.113 67 F CA -1.186 56.561 58.000 -0.422 0.000 1.022 67 F CB 1.602 40.407 39.000 -0.324 0.000 1.128 67 F HN -0.162 nan 8.300 nan 0.000 0.466 68 A N 3.798 126.467 122.820 -0.252 0.000 2.374 68 A HA 0.758 4.973 4.320 -0.176 0.000 0.305 68 A C -1.396 176.206 177.584 0.030 0.000 1.053 68 A CA -0.597 51.362 52.037 -0.131 0.000 0.726 68 A CB 0.588 19.529 19.000 -0.099 0.000 1.229 68 A HN 0.682 nan 8.150 nan 0.000 0.431 69 F N 2.874 122.921 119.950 0.162 0.000 2.350 69 F HA 0.397 4.818 4.527 -0.176 0.000 0.365 69 F C 1.179 177.054 175.800 0.124 0.000 1.122 69 F CA -0.447 57.586 58.000 0.056 0.000 1.139 69 F CB 1.442 40.453 39.000 0.018 0.000 1.220 69 F HN 0.700 nan 8.300 nan 0.000 0.499 70 S N 4.204 120.088 115.700 0.306 0.000 2.667 70 S HA 0.901 5.265 4.470 -0.176 0.000 0.292 70 S C -0.647 174.189 174.600 0.394 0.000 1.108 70 S CA -0.801 57.565 58.200 0.276 0.000 0.992 70 S CB 1.746 65.046 63.200 0.167 0.000 1.269 70 S HN 0.510 nan 8.310 nan 0.000 0.528 71 L N -0.558 120.876 121.223 0.352 0.000 2.491 71 L HA 0.646 4.881 4.340 -0.176 0.000 0.254 71 L C -0.923 176.133 176.870 0.311 0.000 1.048 71 L CA -0.559 54.517 54.840 0.393 0.000 0.855 71 L CB 2.117 44.401 42.059 0.375 0.000 1.466 71 L HN 0.842 nan 8.230 nan 0.000 0.409 72 E N -0.067 120.294 120.200 0.269 0.000 3.191 72 E HA 0.086 4.331 4.350 -0.176 0.000 0.303 72 E C 0.430 177.035 176.600 0.009 0.000 1.197 72 E CA 0.243 56.738 56.400 0.158 0.000 0.901 72 E CB 0.857 30.703 29.700 0.244 0.000 1.446 72 E HN 0.820 nan 8.360 nan 0.000 0.385 73 T N -1.444 113.144 114.554 0.058 0.000 2.699 73 T HA -0.280 3.964 4.350 -0.176 0.000 0.268 73 T C 2.004 176.639 174.700 -0.108 0.000 1.036 73 T CA 1.929 64.027 62.100 -0.003 0.000 1.147 73 T CB -0.308 68.668 68.868 0.179 0.000 0.862 73 T HN 0.247 nan 8.240 nan 0.000 0.446 74 S N 2.681 118.360 115.700 -0.034 0.000 2.372 74 S HA -0.064 4.300 4.470 -0.176 0.000 0.227 74 S C 2.082 176.630 174.600 -0.087 0.000 1.044 74 S CA 1.371 59.549 58.200 -0.037 0.000 1.050 74 S CB -0.982 62.214 63.200 -0.007 0.000 0.901 74 S HN 0.928 nan 8.310 nan 0.000 0.447 75 A N -0.492 122.260 122.820 -0.113 0.000 2.415 75 A HA 0.641 4.856 4.320 -0.176 0.000 0.248 75 A C 1.156 178.571 177.584 -0.281 0.000 1.299 75 A CA 0.603 52.557 52.037 -0.138 0.000 0.899 75 A CB -0.650 18.312 19.000 -0.063 0.000 0.997 75 A HN 0.767 nan 8.150 nan 0.000 0.506 76 S N -0.230 115.168 115.700 -0.505 0.000 3.419 76 S HA -0.145 4.219 4.470 -0.176 0.000 0.350 76 S C 0.490 174.553 174.600 -0.894 0.000 1.128 76 S CA 1.268 58.890 58.200 -0.963 0.000 0.999 76 S CB -1.502 61.358 63.200 -0.566 0.000 0.923 76 S HN 0.781 nan 8.310 nan 0.000 0.522 77 T N 1.414 115.631 114.554 -0.563 0.000 2.895 77 T HA 0.746 4.990 4.350 -0.176 0.000 0.283 77 T C 0.085 174.726 174.700 -0.098 0.000 1.014 77 T CA 0.093 62.002 62.100 -0.318 0.000 1.037 77 T CB 1.857 70.544 68.868 -0.301 0.000 1.006 77 T HN 0.467 nan 8.240 nan 0.000 0.468 78 A N 2.213 125.058 122.820 0.041 0.000 2.356 78 A HA 0.887 5.102 4.320 -0.176 0.000 0.323 78 A C -1.624 176.051 177.584 0.153 0.000 1.119 78 A CA -0.724 51.502 52.037 0.314 0.000 0.790 78 A CB 0.927 20.205 19.000 0.463 0.000 1.273 78 A HN 0.835 nan 8.150 nan 0.000 0.452 79 Y N -0.712 119.847 120.300 0.433 0.000 2.609 79 Y HA 0.656 5.100 4.550 -0.176 0.000 0.342 79 Y C -0.664 175.317 175.900 0.136 0.000 1.058 79 Y CA -0.914 57.360 58.100 0.291 0.000 1.055 79 Y CB 2.338 40.890 38.460 0.154 0.000 1.292 79 Y HN 0.652 nan 8.280 nan 0.000 0.476 80 L N 1.853 123.111 121.223 0.058 0.000 2.441 80 L HA 0.554 4.789 4.340 -0.176 0.000 0.270 80 L C -1.304 175.490 176.870 -0.126 0.000 0.973 80 L CA -0.207 54.455 54.840 -0.296 0.000 0.842 80 L CB 1.777 43.240 42.059 -0.993 0.000 1.239 80 L HN 0.735 nan 8.230 nan 0.000 0.406 81 Q N 3.402 123.147 119.800 -0.092 0.000 2.297 81 Q HA 0.862 5.097 4.340 -0.176 0.000 0.269 81 Q C -1.699 174.178 176.000 -0.206 0.000 1.051 81 Q CA -0.782 54.939 55.803 -0.136 0.000 0.869 81 Q CB 2.090 30.752 28.738 -0.127 0.000 1.346 81 Q HN 0.765 nan 8.270 nan 0.000 0.457 82 L N 1.343 122.504 121.223 -0.104 0.000 2.472 82 L HA 0.546 4.781 4.340 -0.176 0.000 0.260 82 L C -1.275 175.580 176.870 -0.026 0.000 0.963 82 L CA -0.880 53.919 54.840 -0.067 0.000 0.829 82 L CB 2.345 44.382 42.059 -0.036 0.000 1.348 82 L HN 0.567 nan 8.230 nan 0.000 0.408 83 K N 0.900 121.306 120.400 0.009 0.000 2.221 83 K HA 0.461 4.676 4.320 -0.176 0.000 0.243 83 K C 0.095 176.739 176.600 0.074 0.000 0.968 83 K CA -0.872 55.439 56.287 0.039 0.000 0.846 83 K CB 1.504 34.029 32.500 0.041 0.000 1.141 83 K HN 0.340 nan 8.250 nan 0.000 0.434 84 N N 1.507 120.247 118.700 0.067 0.000 2.149 84 N HA -0.208 4.427 4.740 -0.176 0.000 0.188 84 N C 1.146 176.718 175.510 0.104 0.000 1.019 84 N CA 1.488 54.588 53.050 0.084 0.000 0.857 84 N CB 0.062 38.589 38.487 0.066 0.000 0.997 84 N HN 0.593 nan 8.380 nan 0.000 0.426 85 E N 0.624 120.882 120.200 0.097 0.000 2.208 85 E HA -0.146 4.098 4.350 -0.176 0.000 0.193 85 E C 0.610 177.304 176.600 0.158 0.000 0.988 85 E CA 0.808 57.274 56.400 0.109 0.000 0.828 85 E CB -0.298 29.453 29.700 0.086 0.000 0.763 85 E HN 0.380 nan 8.360 nan 0.000 0.478 86 D N 1.605 122.118 120.400 0.189 0.000 2.271 86 D HA -0.086 4.448 4.640 -0.176 0.000 0.207 86 D C 0.185 176.669 176.300 0.307 0.000 0.983 86 D CA 0.920 55.091 54.000 0.284 0.000 0.878 86 D CB -0.588 40.356 40.800 0.241 0.000 0.920 86 D HN 0.077 nan 8.370 nan 0.000 0.479 87 T N 1.331 116.014 114.554 0.215 0.000 2.708 87 T HA 0.304 4.549 4.350 -0.176 0.000 0.271 87 T C 0.210 175.020 174.700 0.183 0.000 0.985 87 T CA 0.382 62.602 62.100 0.201 0.000 1.229 87 T CB 0.043 69.006 68.868 0.158 0.000 0.934 87 T HN 0.186 nan 8.240 nan 0.000 0.522 88 A N 3.472 126.416 122.820 0.207 0.000 2.493 88 A HA 0.798 5.013 4.320 -0.176 0.000 0.300 88 A C 0.033 177.592 177.584 -0.040 0.000 1.152 88 A CA -0.938 51.107 52.037 0.013 0.000 0.643 88 A CB 0.871 19.755 19.000 -0.194 0.000 1.316 88 A HN 0.666 nan 8.150 nan 0.000 0.469 89 T N -1.189 113.257 114.554 -0.180 0.000 2.799 89 T HA 0.662 4.906 4.350 -0.176 0.000 0.286 89 T C -1.090 173.312 174.700 -0.496 0.000 0.973 89 T CA -0.047 61.886 62.100 -0.277 0.000 1.035 89 T CB 0.327 68.985 68.868 -0.351 0.000 0.932 89 T HN 0.404 nan 8.240 nan 0.000 0.469 90 Y N 2.107 122.291 120.300 -0.194 0.000 2.331 90 Y HA 0.542 4.986 4.550 -0.177 0.000 0.338 90 Y C -0.304 175.567 175.900 -0.049 0.000 0.976 90 Y CA -1.409 56.684 58.100 -0.012 0.000 1.137 90 Y CB 0.986 39.535 38.460 0.148 0.000 1.172 90 Y HN 0.611 nan 8.280 nan 0.000 0.478 91 F N 2.684 122.804 119.950 0.283 0.000 2.421 91 F HA 0.472 4.894 4.527 -0.175 0.000 0.337 91 F C 0.408 176.237 175.800 0.049 0.000 1.105 91 F CA -1.093 57.023 58.000 0.193 0.000 1.049 91 F CB 0.865 40.026 39.000 0.269 0.000 1.139 91 F HN 0.503 nan 8.300 nan 0.000 0.479 92 c N 1.689 120.201 118.600 -0.147 0.000 2.466 92 c HA 0.948 5.413 4.570 -0.176 0.000 0.379 92 c C -0.053 173.759 174.090 -0.463 0.000 1.251 92 c CA -0.696 55.202 56.329 -0.718 0.000 2.263 92 c CB -0.020 41.848 42.510 -1.071 0.000 2.511 92 c HN 1.023 nan 8.230 nan 0.000 0.573 93 A N 2.933 125.372 122.820 -0.636 0.000 2.488 93 A HA 0.750 4.964 4.320 -0.176 0.000 0.298 93 A C -0.500 176.822 177.584 -0.437 0.000 1.044 93 A CA -0.654 50.918 52.037 -0.775 0.000 0.693 93 A CB 0.926 18.953 19.000 -1.623 0.000 1.272 93 A HN 1.050 nan 8.150 nan 0.000 0.402 94 R N 1.336 121.640 120.500 -0.326 0.000 2.438 94 R HA 0.499 4.734 4.340 -0.176 0.000 0.287 94 R C -1.345 174.908 176.300 -0.079 0.000 1.077 94 R CA -0.068 55.915 56.100 -0.195 0.000 1.034 94 R CB 0.354 30.421 30.300 -0.388 0.000 0.993 94 R HN 0.590 nan 8.270 nan 0.000 0.459 95 F N 5.342 125.148 119.950 -0.240 0.000 2.450 95 F HA 0.440 4.861 4.527 -0.176 0.000 0.332 95 F C -0.998 174.678 175.800 -0.208 0.000 1.093 95 F CA -0.897 56.868 58.000 -0.392 0.000 1.003 95 F CB 1.019 39.569 39.000 -0.751 0.000 1.151 95 F HN 0.317 nan 8.300 nan 0.000 0.474 96 L N 5.444 126.262 121.223 -0.676 0.000 2.313 96 L HA 0.287 4.521 4.340 -0.176 0.000 0.268 96 L C 0.779 177.224 176.870 -0.708 0.000 1.010 96 L CA -1.176 53.394 54.840 -0.449 0.000 0.814 96 L CB 1.392 43.260 42.059 -0.320 0.000 1.304 96 L HN 0.520 nan 8.230 nan 0.000 0.441 97 L N 0.490 121.494 121.223 -0.365 0.000 2.046 97 L HA -0.085 4.149 4.340 -0.176 0.000 0.208 97 L C 2.259 178.920 176.870 -0.349 0.000 1.077 97 L CA 1.653 56.296 54.840 -0.328 0.000 0.747 97 L CB -1.103 40.843 42.059 -0.188 0.000 0.896 97 L HN 0.669 nan 8.230 nan 0.000 0.432 98 R N 0.704 121.019 120.500 -0.308 0.000 2.395 98 R HA -0.068 4.166 4.340 -0.176 0.000 0.203 98 R C -0.263 175.823 176.300 -0.357 0.000 1.076 98 R CA 0.004 55.943 56.100 -0.268 0.000 1.059 98 R CB -0.091 30.083 30.300 -0.210 0.000 0.860 98 R HN 0.431 nan 8.270 nan 0.000 0.476 99 Q N -0.803 118.624 119.800 -0.621 0.000 2.391 99 Q HA -0.164 4.071 4.340 -0.176 0.000 0.329 99 Q C -1.371 174.260 176.000 -0.614 0.000 1.396 99 Q CA 0.912 56.261 55.803 -0.757 0.000 0.817 99 Q CB -2.091 26.489 28.738 -0.263 0.000 1.061 99 Q HN 0.147 nan 8.270 nan 0.000 0.336 100 F N 1.578 121.471 119.950 -0.094 0.000 2.458 100 F HA 0.342 4.764 4.527 -0.174 0.000 0.336 100 F C 1.393 177.047 175.800 -0.243 0.000 1.114 100 F CA -0.800 57.023 58.000 -0.294 0.000 0.987 100 F CB 1.152 39.812 39.000 -0.566 0.000 1.130 100 F HN 0.231 nan 8.300 nan 0.000 0.458 101 D N 0.494 120.832 120.400 -0.104 0.000 2.479 101 D HA 0.146 4.680 4.640 -0.176 0.000 0.221 101 D C -0.391 175.856 176.300 -0.087 0.000 1.104 101 D CA 0.492 54.433 54.000 -0.098 0.000 0.849 101 D CB 0.463 41.143 40.800 -0.200 0.000 1.072 101 D HN 0.182 nan 8.370 nan 0.000 0.502 102 V N 0.364 120.165 119.914 -0.189 0.000 2.888 102 V HA 0.527 4.542 4.120 -0.176 0.000 0.309 102 V C -1.677 174.316 176.094 -0.169 0.000 1.114 102 V CA -0.825 61.412 62.300 -0.105 0.000 0.940 102 V CB 2.345 34.038 31.823 -0.217 0.000 1.021 102 V HN 0.057 nan 8.190 nan 0.000 0.426 103 W N 1.387 122.609 121.300 -0.130 0.000 2.998 103 W HA 0.744 5.299 4.660 -0.175 0.000 0.335 103 W C 0.465 176.950 176.519 -0.055 0.000 1.110 103 W CA -0.501 56.764 57.345 -0.133 0.000 1.230 103 W CB 1.801 31.149 29.460 -0.186 0.000 1.405 103 W HN 0.828 nan 8.180 nan 0.000 0.493 104 G N 0.435 109.377 108.800 0.238 0.000 2.621 104 G HA2 0.485 4.339 3.960 -0.176 0.000 0.271 104 G HA3 0.485 4.339 3.960 -0.176 0.000 0.271 104 G C 0.422 175.491 174.900 0.282 0.000 1.236 104 G CA -0.085 45.118 45.100 0.172 0.000 0.958 104 G HN 0.716 nan 8.290 nan 0.000 0.512 105 A N -1.489 121.448 122.820 0.196 0.000 2.220 105 A HA 0.598 4.812 4.320 -0.176 0.000 0.211 105 A C 1.203 178.881 177.584 0.156 0.000 1.176 105 A CA 1.104 53.254 52.037 0.188 0.000 0.834 105 A CB -0.376 18.676 19.000 0.087 0.000 0.868 105 A HN 2.443 nan 8.150 nan 0.000 0.488 106 G N -1.226 107.609 108.800 0.058 0.000 3.363 106 G HA2 0.120 3.975 3.960 -0.176 0.000 0.685 106 G HA3 0.120 3.975 3.960 -0.176 0.000 0.685 106 G C -0.569 174.251 174.900 -0.134 0.000 1.199 106 G CA -0.325 44.605 45.100 -0.283 0.000 0.946 106 G HN 0.384 nan 8.290 nan 0.000 0.558 107 T N 2.712 117.227 114.554 -0.064 0.000 2.821 107 T HA 0.548 4.793 4.350 -0.176 0.000 0.307 107 T C 0.596 175.334 174.700 0.062 0.000 1.034 107 T CA -0.119 62.003 62.100 0.037 0.000 0.953 107 T CB 1.144 70.079 68.868 0.111 0.000 0.968 107 T HN 0.643 nan 8.240 nan 0.000 0.462 108 T N 4.031 118.597 114.554 0.020 0.000 2.743 108 T HA 0.277 4.521 4.350 -0.176 0.000 0.290 108 T C 0.236 174.986 174.700 0.083 0.000 0.908 108 T CA -0.216 61.907 62.100 0.038 0.000 1.092 108 T CB -0.009 68.856 68.868 -0.004 0.000 0.882 108 T HN 0.289 nan 8.240 nan 0.000 0.531 109 V N 5.011 125.027 119.914 0.171 0.000 2.347 109 V HA 0.317 4.331 4.120 -0.176 0.000 0.280 109 V C 0.537 176.722 176.094 0.150 0.000 1.021 109 V CA -0.704 61.684 62.300 0.147 0.000 0.847 109 V CB 1.489 33.405 31.823 0.156 0.000 0.990 109 V HN 0.810 nan 8.190 nan 0.000 0.444 110 T N 4.902 119.519 114.554 0.105 0.000 2.801 110 T HA 0.348 4.593 4.350 -0.176 0.000 0.306 110 T C -0.076 174.703 174.700 0.132 0.000 1.020 110 T CA -0.219 61.953 62.100 0.120 0.000 0.948 110 T CB 1.031 69.945 68.868 0.077 0.000 0.962 110 T HN 0.334 nan 8.240 nan 0.000 0.465 111 V N 4.165 124.162 119.914 0.139 0.000 2.353 111 V HA 0.590 4.604 4.120 -0.176 0.000 0.264 111 V C 0.315 176.498 176.094 0.148 0.000 1.049 111 V CA -0.202 62.172 62.300 0.122 0.000 0.896 111 V CB 0.662 32.546 31.823 0.101 0.000 1.025 111 V HN 0.877 nan 8.190 nan 0.000 0.475 112 S N 2.970 118.771 115.700 0.169 0.000 2.533 112 S HA 0.332 4.696 4.470 -0.176 0.000 0.271 112 S C 0.867 175.530 174.600 0.105 0.000 1.143 112 S CA 0.039 58.336 58.200 0.161 0.000 0.891 112 S CB 2.149 65.532 63.200 0.305 0.000 1.105 112 S HN 0.760 nan 8.310 nan 0.000 0.468 113 S N 2.662 118.378 115.700 0.027 0.000 2.481 113 S HA 0.268 4.633 4.470 -0.176 0.000 0.231 113 S C 1.127 175.693 174.600 -0.057 0.000 0.996 113 S CA 0.341 58.536 58.200 -0.008 0.000 0.942 113 S CB -0.611 62.574 63.200 -0.025 0.000 0.768 113 S HN 1.193 nan 8.310 nan 0.000 0.520 114 A N 1.925 124.643 122.820 -0.169 0.000 2.429 114 A HA 0.403 4.618 4.320 -0.176 0.000 0.242 114 A C 0.295 177.746 177.584 -0.222 0.000 1.088 114 A CA -0.219 51.590 52.037 -0.380 0.000 0.784 114 A CB 0.135 18.629 19.000 -0.843 0.000 1.038 114 A HN 0.460 nan 8.150 nan 0.000 0.501 115 K N 0.850 121.124 120.400 -0.210 0.000 2.274 115 K HA 0.363 4.578 4.320 -0.176 0.000 0.262 115 K C -0.545 176.154 176.600 0.166 0.000 0.961 115 K CA -0.338 55.960 56.287 0.018 0.000 0.833 115 K CB 0.918 33.419 32.500 0.002 0.000 1.102 115 K HN 0.672 nan 8.250 nan 0.000 0.436 116 T N 2.727 117.474 114.554 0.322 0.000 2.867 116 T HA -0.066 4.178 4.350 -0.176 0.000 0.290 116 T C -0.037 174.834 174.700 0.285 0.000 1.025 116 T CA 0.866 63.190 62.100 0.373 0.000 1.146 116 T CB 0.124 69.134 68.868 0.238 0.000 1.024 116 T HN 0.695 nan 8.240 nan 0.000 0.519 117 T N 4.793 119.561 114.554 0.357 0.000 3.705 117 T HA 0.387 4.632 4.350 -0.176 0.000 0.342 117 T C -3.090 171.770 174.700 0.266 0.000 1.043 117 T CA -1.643 60.609 62.100 0.252 0.000 1.071 117 T CB 1.462 70.437 68.868 0.178 0.000 1.124 117 T HN 0.222 nan 8.240 nan 0.000 0.467 118 P HA 0.180 nan 4.420 nan 0.000 0.269 118 P C -2.576 174.758 177.300 0.057 0.000 1.205 118 P CA -0.685 62.512 63.100 0.162 0.000 0.780 118 P CB -0.249 31.527 31.700 0.127 0.000 0.858 119 P HA 0.204 nan 4.420 nan 0.000 0.281 119 P C -0.779 176.486 177.300 -0.058 0.000 1.281 119 P CA -0.346 62.755 63.100 0.002 0.000 0.811 119 P CB 1.008 32.651 31.700 -0.095 0.000 1.154 120 S N -0.814 114.806 115.700 -0.134 0.000 2.607 120 S HA 0.568 4.932 4.470 -0.176 0.000 0.303 120 S C -0.340 173.944 174.600 -0.527 0.000 1.086 120 S CA -0.733 57.279 58.200 -0.312 0.000 0.995 120 S CB 1.330 64.352 63.200 -0.298 0.000 1.084 120 S HN 0.262 nan 8.310 nan 0.000 0.507 121 V N 2.278 121.870 119.914 -0.538 0.000 2.417 121 V HA 0.493 4.508 4.120 -0.176 0.000 0.291 121 V C -1.629 174.168 176.094 -0.494 0.000 1.024 121 V CA -0.633 61.385 62.300 -0.471 0.000 0.861 121 V CB 0.351 32.035 31.823 -0.231 0.000 0.985 121 V HN 0.817 nan 8.190 nan 0.000 0.436 122 Y N 5.539 125.862 120.300 0.038 0.000 2.376 122 Y HA 0.573 5.154 4.550 0.052 0.000 0.340 122 Y C -2.366 173.571 175.900 0.061 0.000 0.965 122 Y CA -3.289 54.838 58.100 0.046 0.000 1.078 122 Y CB 2.109 40.596 38.460 0.045 0.000 1.193 122 Y HN 0.424 nan 8.280 nan 0.000 0.452 123 P HA 0.281 nan 4.420 nan 0.000 0.280 123 P C -0.940 176.459 177.300 0.164 0.000 1.244 123 P CA -0.137 63.072 63.100 0.181 0.000 0.784 123 P CB 1.476 33.278 31.700 0.169 0.000 0.913 124 L N 2.476 123.787 121.223 0.146 0.000 2.313 124 L HA 0.723 4.957 4.340 -0.176 0.000 0.283 124 L C 0.303 177.186 176.870 0.021 0.000 1.013 124 L CA -0.752 54.144 54.840 0.092 0.000 0.816 124 L CB 1.786 43.900 42.059 0.091 0.000 1.236 124 L HN 0.383 nan 8.230 nan 0.000 0.419 125 A N 4.292 127.121 122.820 0.014 0.000 2.386 125 A HA 0.895 5.109 4.320 -0.176 0.000 0.311 125 A C -2.608 174.963 177.584 -0.021 0.000 1.068 125 A CA -1.464 50.562 52.037 -0.017 0.000 0.743 125 A CB 1.101 20.180 19.000 0.131 0.000 1.258 125 A HN 0.456 nan 8.150 nan 0.000 0.429 126 P HA 0.376 nan 4.420 nan 0.000 0.271 126 P C 0.569 177.967 177.300 0.162 0.000 1.226 126 P CA 0.271 63.382 63.100 0.019 0.000 0.765 126 P CB 1.136 32.825 31.700 -0.018 0.000 0.835 127 G N 0.775 109.638 108.800 0.105 0.000 3.815 127 G HA2 0.107 3.962 3.960 -0.176 0.000 0.265 127 G HA3 0.107 3.962 3.960 -0.176 0.000 0.265 127 G C 0.328 175.269 174.900 0.068 0.000 1.026 127 G CA 0.109 45.268 45.100 0.099 0.000 0.868 127 G HN 0.522 nan 8.290 nan 0.000 0.476 128 S N -0.012 115.724 115.700 0.059 0.000 2.713 128 S HA 0.681 5.046 4.470 -0.176 0.000 0.283 128 S C 0.553 175.182 174.600 0.048 0.000 1.161 128 S CA -0.075 58.151 58.200 0.042 0.000 0.999 128 S CB 1.173 64.391 63.200 0.030 0.000 1.039 128 S HN 0.577 nan 8.310 nan 0.000 0.548 129 A N 1.240 124.082 122.820 0.035 0.000 2.444 129 A HA 0.611 4.826 4.320 -0.176 0.000 0.273 129 A C 0.068 177.674 177.584 0.036 0.000 1.136 129 A CA -0.032 52.026 52.037 0.035 0.000 0.799 129 A CB -0.805 18.210 19.000 0.026 0.000 1.081 129 A HN 0.997 nan 8.150 nan 0.000 0.509 130 A N 2.069 124.917 122.820 0.047 0.000 2.556 130 A HA 0.823 5.037 4.320 -0.176 0.000 0.294 130 A C -0.078 177.537 177.584 0.053 0.000 1.091 130 A CA -0.177 51.889 52.037 0.048 0.000 0.704 130 A CB 1.828 20.858 19.000 0.050 0.000 1.300 130 A HN 0.956 nan 8.150 nan 0.000 0.406 131 Q N -0.756 119.071 119.800 0.044 0.000 5.581 131 Q HA -0.050 4.184 4.340 -0.176 0.000 0.306 131 Q C 1.351 177.368 176.000 0.028 0.000 0.743 131 Q CA 1.546 57.371 55.803 0.037 0.000 0.721 131 Q CB -0.764 27.992 28.738 0.030 0.000 0.641 131 Q HN 0.744 nan 8.270 nan 0.000 0.632 132 T N 1.873 116.440 114.554 0.021 0.000 2.809 132 T HA -0.011 4.233 4.350 -0.176 0.000 0.260 132 T C 1.319 176.026 174.700 0.013 0.000 1.039 132 T CA 1.659 63.769 62.100 0.016 0.000 1.141 132 T CB -0.406 68.470 68.868 0.013 0.000 0.869 132 T HN 0.459 nan 8.240 nan 0.000 0.437 133 N N -0.468 118.240 118.700 0.012 0.000 2.459 133 N HA -0.000 4.634 4.740 -0.176 0.000 0.181 133 N C 0.865 176.380 175.510 0.008 0.000 1.046 133 N CA 0.470 53.525 53.050 0.009 0.000 0.904 133 N CB 0.244 38.736 38.487 0.008 0.000 0.964 133 N HN 0.149 nan 8.380 nan 0.000 0.444 134 S N -0.749 114.957 115.700 0.010 0.000 3.848 134 S HA 0.471 4.835 4.470 -0.176 0.000 0.266 134 S C -0.174 174.431 174.600 0.009 0.000 1.050 134 S CA -0.732 57.472 58.200 0.007 0.000 1.322 134 S CB 0.956 64.157 63.200 0.003 0.000 1.264 134 S HN 0.044 nan 8.310 nan 0.000 0.751 135 M N 0.510 120.113 119.600 0.005 0.000 2.321 135 M HA 0.542 4.916 4.480 -0.176 0.000 0.216 135 M C -0.002 176.297 176.300 -0.001 0.000 0.937 135 M CA -0.341 54.963 55.300 0.006 0.000 1.636 135 M CB 0.595 33.193 32.600 -0.004 0.000 1.144 135 M HN 0.371 nan 8.290 nan 0.000 0.821 136 V N -1.085 118.820 119.914 -0.015 0.000 3.284 136 V HA 0.723 4.737 4.120 -0.176 0.000 0.309 136 V C -1.007 175.000 176.094 -0.146 0.000 1.190 136 V CA -0.127 62.133 62.300 -0.067 0.000 1.038 136 V CB 2.305 34.103 31.823 -0.041 0.000 1.198 136 V HN 0.823 nan 8.190 nan 0.000 0.465 137 T N 2.483 116.898 114.554 -0.232 0.000 3.159 137 T HA 0.618 4.863 4.350 -0.176 0.000 0.343 137 T C -1.604 172.889 174.700 -0.344 0.000 1.364 137 T CA -0.253 61.700 62.100 -0.245 0.000 1.102 137 T CB 1.338 70.133 68.868 -0.122 0.000 1.263 137 T HN 0.594 nan 8.240 nan 0.000 0.477 138 L N 1.129 122.103 121.223 -0.414 0.000 2.170 138 L HA 1.104 5.339 4.340 -0.176 0.000 0.247 138 L C 0.728 177.484 176.870 -0.190 0.000 1.078 138 L CA -0.716 53.917 54.840 -0.345 0.000 0.936 138 L CB 0.897 42.661 42.059 -0.492 0.000 1.528 138 L HN 0.950 nan 8.230 nan 0.000 0.455 139 G N -1.956 106.875 108.800 0.051 0.000 2.428 139 G HA2 0.510 4.364 3.960 -0.176 0.000 0.304 139 G HA3 0.510 4.364 3.960 -0.176 0.000 0.304 139 G C -2.177 173.003 174.900 0.467 0.000 1.303 139 G CA -0.441 44.896 45.100 0.396 0.000 0.825 139 G HN 0.632 nan 8.290 nan 0.000 0.484 140 c N -0.544 118.299 118.600 0.406 0.000 2.507 140 c HA 0.784 5.248 4.570 -0.176 0.000 0.319 140 c C -0.539 173.637 174.090 0.144 0.000 1.208 140 c CA -0.473 55.956 56.329 0.167 0.000 1.619 140 c CB 0.840 43.309 42.510 -0.068 0.000 2.230 140 c HN 0.774 nan 8.230 nan 0.000 0.492 141 L N 4.418 125.709 121.223 0.114 0.000 2.318 141 L HA 0.659 4.894 4.340 -0.176 0.000 0.277 141 L C -0.767 176.125 176.870 0.036 0.000 1.008 141 L CA 0.110 55.022 54.840 0.119 0.000 0.846 141 L CB 1.141 43.312 42.059 0.187 0.000 1.220 141 L HN 0.509 nan 8.230 nan 0.000 0.423 142 V N 4.991 124.935 119.914 0.051 0.000 2.318 142 V HA 0.496 4.511 4.120 -0.176 0.000 0.271 142 V C -0.119 176.064 176.094 0.148 0.000 1.030 142 V CA -0.576 61.734 62.300 0.016 0.000 0.844 142 V CB 0.671 32.506 31.823 0.021 0.000 1.015 142 V HN 0.807 nan 8.190 nan 0.000 0.460 143 K N 2.967 123.402 120.400 0.059 0.000 2.324 143 K HA 0.835 5.050 4.320 -0.176 0.000 0.253 143 K C 0.160 176.816 176.600 0.094 0.000 0.932 143 K CA 0.097 56.450 56.287 0.109 0.000 0.799 143 K CB 1.894 34.486 32.500 0.153 0.000 1.154 143 K HN 0.968 nan 8.250 nan 0.000 0.425 144 G N 2.332 111.144 108.800 0.020 0.000 2.392 144 G HA2 -0.153 3.702 3.960 -0.176 0.000 0.215 144 G HA3 -0.153 3.702 3.960 -0.176 0.000 0.215 144 G C -0.962 173.971 174.900 0.055 0.000 1.097 144 G CA 0.137 45.244 45.100 0.011 0.000 0.840 144 G HN 0.810 nan 8.290 nan 0.000 0.492 145 Y N -1.841 118.489 120.300 0.051 0.000 2.587 145 Y HA 0.902 5.295 4.550 -0.261 0.000 0.337 145 Y C -0.434 175.626 175.900 0.267 0.000 1.065 145 Y CA -3.203 54.894 58.100 -0.005 0.000 1.126 145 Y CB 1.602 39.788 38.460 -0.457 0.000 1.279 145 Y HN 0.573 nan 8.280 nan 0.000 0.489 146 F N 2.833 122.980 119.950 0.328 0.000 2.639 146 F HA 0.612 5.026 4.527 -0.188 0.000 0.320 146 F C -3.143 172.920 175.800 0.439 0.000 1.128 146 F CA -1.929 56.310 58.000 0.398 0.000 1.037 146 F CB 2.156 41.272 39.000 0.194 0.000 1.288 146 F HN 0.420 nan 8.300 nan 0.000 0.463 147 P HA 0.221 nan 4.420 nan 0.000 0.310 147 P C -0.259 177.019 177.300 -0.036 0.000 1.309 147 P CA -0.016 62.722 63.100 -0.604 0.000 0.769 147 P CB 1.017 32.193 31.700 -0.874 0.000 1.327 148 E N -0.606 119.436 120.200 -0.262 0.000 2.427 148 E HA 0.034 4.279 4.350 -0.176 0.000 0.196 148 E C -1.148 175.372 176.600 -0.134 0.000 1.028 148 E CA -0.089 56.105 56.400 -0.344 0.000 0.864 148 E CB -1.111 28.191 29.700 -0.663 0.000 0.813 148 E HN 0.333 nan 8.360 nan 0.000 0.514 149 P HA 0.012 nan 4.420 nan 0.000 0.268 149 P C -0.666 176.581 177.300 -0.087 0.000 1.485 149 P CA 0.267 63.312 63.100 -0.092 0.000 1.102 149 P CB 0.441 32.084 31.700 -0.093 0.000 1.501 150 V N 1.279 121.084 119.914 -0.183 0.000 2.656 150 V HA 0.810 4.825 4.120 -0.176 0.000 0.307 150 V C -0.034 175.951 176.094 -0.182 0.000 1.051 150 V CA -0.708 61.450 62.300 -0.238 0.000 0.893 150 V CB 1.876 33.394 31.823 -0.509 0.000 0.999 150 V HN 0.477 nan 8.190 nan 0.000 0.426 151 T N 1.104 115.567 114.554 -0.151 0.000 2.945 151 T HA 0.851 5.096 4.350 -0.176 0.000 0.286 151 T C -0.586 174.021 174.700 -0.155 0.000 1.025 151 T CA -0.819 61.204 62.100 -0.128 0.000 1.039 151 T CB 1.827 70.634 68.868 -0.102 0.000 1.068 151 T HN 0.987 nan 8.240 nan 0.000 0.497 152 V N 2.229 122.050 119.914 -0.154 0.000 2.623 152 V HA 0.735 4.749 4.120 -0.176 0.000 0.304 152 V C 0.131 176.088 176.094 -0.229 0.000 1.054 152 V CA -0.594 61.571 62.300 -0.225 0.000 0.882 152 V CB 1.862 33.551 31.823 -0.222 0.000 1.002 152 V HN 1.389 nan 8.190 nan 0.000 0.424 153 T N 0.172 114.553 114.554 -0.289 0.000 2.887 153 T HA 0.724 4.969 4.350 -0.176 0.000 0.292 153 T C -1.466 173.015 174.700 -0.365 0.000 1.087 153 T CA -0.769 61.191 62.100 -0.235 0.000 1.009 153 T CB 1.922 70.739 68.868 -0.085 0.000 1.203 153 T HN 0.433 nan 8.240 nan 0.000 0.518 154 W N 0.866 122.152 121.300 -0.024 0.000 2.471 154 W HA 0.528 5.095 4.660 -0.154 0.000 0.318 154 W C -0.360 176.155 176.519 -0.008 0.000 1.034 154 W CA -0.355 56.980 57.345 -0.015 0.000 1.224 154 W CB 0.616 30.063 29.460 -0.022 0.000 1.335 154 W HN 0.919 nan 8.180 nan 0.000 0.452 155 N N 2.191 121.016 118.700 0.209 0.000 2.586 155 N HA -0.222 4.413 4.740 -0.176 0.000 0.282 155 N C -0.008 175.547 175.510 0.075 0.000 1.171 155 N CA 1.056 54.180 53.050 0.122 0.000 0.733 155 N CB -1.116 37.449 38.487 0.130 0.000 0.910 155 N HN 0.448 nan 8.380 nan 0.000 0.548 156 S N 0.109 115.833 115.700 0.041 0.000 3.297 156 S HA -0.073 4.292 4.470 -0.176 0.000 0.217 156 S C 1.719 176.332 174.600 0.022 0.000 0.523 156 S CA 1.293 59.502 58.200 0.016 0.000 1.359 156 S CB -1.472 61.732 63.200 0.008 0.000 0.749 156 S HN 1.331 nan 8.310 nan 0.000 0.320 157 G N 0.218 109.043 108.800 0.041 0.000 2.179 157 G HA2 -0.393 3.461 3.960 -0.176 0.000 0.260 157 G HA3 -0.393 3.461 3.960 -0.176 0.000 0.260 157 G C 1.194 176.119 174.900 0.042 0.000 0.977 157 G CA 0.937 46.060 45.100 0.039 0.000 0.641 157 G HN 1.476 nan 8.290 nan 0.000 0.533 158 S N -0.442 115.288 115.700 0.051 0.000 2.378 158 S HA -0.050 4.315 4.470 -0.176 0.000 0.229 158 S C 1.141 175.762 174.600 0.036 0.000 1.052 158 S CA 1.675 59.901 58.200 0.044 0.000 1.084 158 S CB -0.228 63.004 63.200 0.052 0.000 0.950 158 S HN 0.991 nan 8.310 nan 0.000 0.440 159 L N 1.901 123.156 121.223 0.052 0.000 2.276 159 L HA 0.482 4.717 4.340 -0.176 0.000 0.286 159 L C 0.907 177.794 176.870 0.028 0.000 1.024 159 L CA 0.074 54.928 54.840 0.023 0.000 0.826 159 L CB 1.943 44.009 42.059 0.012 0.000 1.211 159 L HN 0.418 nan 8.230 nan 0.000 0.422 160 S N -0.858 114.840 115.700 -0.003 0.000 2.589 160 S HA 0.241 4.605 4.470 -0.176 0.000 0.235 160 S C 0.646 175.215 174.600 -0.052 0.000 1.051 160 S CA -0.322 57.873 58.200 -0.008 0.000 0.978 160 S CB 0.545 63.742 63.200 -0.006 0.000 0.929 160 S HN 0.422 nan 8.310 nan 0.000 0.523 161 S N 0.644 116.304 115.700 -0.067 0.000 2.651 161 S HA 0.649 5.014 4.470 -0.176 0.000 0.291 161 S C 0.836 175.354 174.600 -0.137 0.000 1.141 161 S CA 0.042 58.182 58.200 -0.099 0.000 1.027 161 S CB 1.041 64.199 63.200 -0.071 0.000 1.043 161 S HN 1.200 nan 8.310 nan 0.000 0.530 162 G N 0.556 109.244 108.800 -0.187 0.000 2.283 162 G HA2 -0.195 3.659 3.960 -0.176 0.000 0.280 162 G HA3 -0.195 3.659 3.960 -0.176 0.000 0.280 162 G C -0.114 174.619 174.900 -0.277 0.000 1.029 162 G CA 0.300 45.271 45.100 -0.216 0.000 0.840 162 G HN 0.584 nan 8.290 nan 0.000 0.505 163 V N 0.994 120.706 119.914 -0.337 0.000 2.732 163 V HA 0.667 4.682 4.120 -0.176 0.000 0.310 163 V C 0.056 175.877 176.094 -0.455 0.000 1.053 163 V CA -0.921 61.222 62.300 -0.262 0.000 0.957 163 V CB 1.875 33.663 31.823 -0.058 0.000 1.018 163 V HN 0.411 nan 8.190 nan 0.000 0.452 164 H N 1.445 120.462 119.070 -0.088 0.000 3.013 164 H HA 0.332 4.781 4.556 -0.178 0.000 0.326 164 H C -0.856 174.245 175.328 -0.378 0.000 0.973 164 H CA -0.463 55.400 56.048 -0.309 0.000 1.369 164 H CB 1.919 31.390 29.762 -0.486 0.000 1.598 164 H HN 0.549 nan 8.280 nan 0.000 0.518 165 T N 4.629 119.077 114.554 -0.177 0.000 2.744 165 T HA 0.302 4.547 4.350 -0.176 0.000 0.291 165 T C 0.324 174.897 174.700 -0.211 0.000 0.957 165 T CA -0.476 61.557 62.100 -0.111 0.000 1.002 165 T CB 0.175 69.029 68.868 -0.023 0.000 0.919 165 T HN 0.167 nan 8.240 nan 0.000 0.468 166 F N 3.047 123.057 119.950 0.101 0.000 2.371 166 F HA 0.418 4.834 4.527 -0.184 0.000 0.329 166 F C -1.850 173.991 175.800 0.068 0.000 1.107 166 F CA -2.698 55.350 58.000 0.080 0.000 1.137 166 F CB -0.021 39.020 39.000 0.069 0.000 1.214 166 F HN 0.312 nan 8.300 nan 0.000 0.536 167 P HA 0.123 nan 4.420 nan 0.000 0.267 167 P C -0.938 176.459 177.300 0.162 0.000 1.205 167 P CA -0.117 63.069 63.100 0.144 0.000 0.765 167 P CB 0.468 32.248 31.700 0.133 0.000 0.828 168 A N 3.678 126.576 122.820 0.130 0.000 2.488 168 A HA 0.270 4.484 4.320 -0.176 0.000 0.249 168 A C 0.078 177.779 177.584 0.194 0.000 1.083 168 A CA 0.064 52.194 52.037 0.154 0.000 0.768 168 A CB -0.085 18.973 19.000 0.095 0.000 1.017 168 A HN 0.398 nan 8.150 nan 0.000 0.496 169 V N 3.656 123.693 119.914 0.206 0.000 2.547 169 V HA 0.330 4.345 4.120 -0.176 0.000 0.299 169 V C -0.302 175.901 176.094 0.181 0.000 1.040 169 V CA -0.679 61.732 62.300 0.185 0.000 0.913 169 V CB 1.604 33.490 31.823 0.105 0.000 0.992 169 V HN 0.810 nan 8.190 nan 0.000 0.449 170 L N 5.072 126.348 121.223 0.088 0.000 2.264 170 L HA 0.550 4.785 4.340 -0.176 0.000 0.289 170 L C -0.343 176.449 176.870 -0.129 0.000 1.044 170 L CA 0.360 55.090 54.840 -0.183 0.000 0.807 170 L CB 0.911 42.814 42.059 -0.260 0.000 1.192 170 L HN 0.855 nan 8.230 nan 0.000 0.425 171 Q N 3.643 123.342 119.800 -0.168 0.000 2.263 171 Q HA 0.393 4.628 4.340 -0.176 0.000 0.262 171 Q C -0.837 175.084 176.000 -0.131 0.000 0.984 171 Q CA -0.311 55.424 55.803 -0.114 0.000 0.813 171 Q CB 1.438 30.135 28.738 -0.068 0.000 1.299 171 Q HN 0.769 nan 8.270 nan 0.000 0.428 172 S N 3.947 119.575 115.700 -0.119 0.000 3.310 172 S HA -0.180 4.185 4.470 -0.176 0.000 0.381 172 S C -0.181 174.319 174.600 -0.166 0.000 0.908 172 S CA 0.998 59.125 58.200 -0.121 0.000 1.333 172 S CB -1.244 61.905 63.200 -0.085 0.000 0.931 172 S HN 1.016 nan 8.310 nan 0.000 0.570 173 D N -1.204 119.061 120.400 -0.225 0.000 3.059 173 D HA -0.211 4.324 4.640 -0.176 0.000 0.222 173 D C -0.011 176.124 176.300 -0.275 0.000 1.185 173 D CA 1.842 55.640 54.000 -0.336 0.000 0.904 173 D CB -0.984 39.596 40.800 -0.366 0.000 1.122 173 D HN 0.745 nan 8.370 nan 0.000 0.410 174 L N -1.192 119.899 121.223 -0.220 0.000 2.376 174 L HA 0.552 4.787 4.340 -0.176 0.000 0.258 174 L C -0.464 176.245 176.870 -0.268 0.000 1.013 174 L CA -1.050 53.696 54.840 -0.156 0.000 0.822 174 L CB 1.842 43.847 42.059 -0.089 0.000 1.388 174 L HN -0.201 nan 8.230 nan 0.000 0.413 175 Y N -0.664 119.431 120.300 -0.341 0.000 2.524 175 Y HA 0.619 5.054 4.550 -0.191 0.000 0.344 175 Y C -0.176 175.360 175.900 -0.607 0.000 1.012 175 Y CA -0.631 57.158 58.100 -0.518 0.000 1.068 175 Y CB 2.664 40.647 38.460 -0.796 0.000 1.249 175 Y HN 0.359 nan 8.280 nan 0.000 0.468 176 T N 4.037 118.528 114.554 -0.105 0.000 2.921 176 T HA 0.628 4.872 4.350 -0.176 0.000 0.297 176 T C -1.503 173.278 174.700 0.135 0.000 1.013 176 T CA -0.639 61.474 62.100 0.022 0.000 0.990 176 T CB 1.409 70.303 68.868 0.043 0.000 1.023 176 T HN 0.549 nan 8.240 nan 0.000 0.447 177 L N 2.241 123.589 121.223 0.209 0.000 2.415 177 L HA 0.892 5.127 4.340 -0.176 0.000 0.256 177 L C -1.006 175.981 176.870 0.196 0.000 1.010 177 L CA -0.434 54.538 54.840 0.221 0.000 0.826 177 L CB 2.125 44.348 42.059 0.272 0.000 1.405 177 L HN 0.863 nan 8.230 nan 0.000 0.410 178 S N 1.047 116.890 115.700 0.239 0.000 2.607 178 S HA 0.825 5.190 4.470 -0.176 0.000 0.273 178 S C -1.091 173.731 174.600 0.370 0.000 1.148 178 S CA -0.665 57.685 58.200 0.251 0.000 0.833 178 S CB 1.887 65.215 63.200 0.213 0.000 1.130 178 S HN 0.656 nan 8.310 nan 0.000 0.470 179 S N 0.127 116.037 115.700 0.350 0.000 2.588 179 S HA 0.885 5.250 4.470 -0.176 0.000 0.275 179 S C -1.179 173.721 174.600 0.499 0.000 1.130 179 S CA -0.323 58.128 58.200 0.418 0.000 0.855 179 S CB 1.708 65.130 63.200 0.371 0.000 1.116 179 S HN 1.485 nan 8.310 nan 0.000 0.472 180 S N 0.966 116.905 115.700 0.399 0.000 2.569 180 S HA 0.867 5.232 4.470 -0.176 0.000 0.280 180 S C -1.470 173.119 174.600 -0.019 0.000 1.111 180 S CA -0.677 57.648 58.200 0.208 0.000 0.887 180 S CB 1.677 65.046 63.200 0.282 0.000 1.095 180 S HN 0.978 nan 8.310 nan 0.000 0.476 181 V N 1.669 121.410 119.914 -0.288 0.000 2.711 181 V HA 0.691 4.705 4.120 -0.176 0.000 0.304 181 V C -0.768 175.127 176.094 -0.330 0.000 1.097 181 V CA 0.012 62.037 62.300 -0.459 0.000 0.906 181 V CB 1.964 33.149 31.823 -1.062 0.000 1.015 181 V HN 1.191 nan 8.190 nan 0.000 0.427 182 T N 6.426 120.852 114.554 -0.215 0.000 2.770 182 T HA 0.658 4.902 4.350 -0.176 0.000 0.297 182 T C -0.673 173.946 174.700 -0.136 0.000 0.997 182 T CA 0.072 62.086 62.100 -0.144 0.000 0.949 182 T CB 0.527 69.355 68.868 -0.066 0.000 0.941 182 T HN 1.439 nan 8.240 nan 0.000 0.457 183 V N 3.810 123.645 119.914 -0.132 0.000 2.864 183 V HA 0.862 4.877 4.120 -0.176 0.000 0.314 183 V C -2.903 173.178 176.094 -0.021 0.000 1.073 183 V CA -3.082 59.169 62.300 -0.082 0.000 0.956 183 V CB 1.458 33.228 31.823 -0.088 0.000 1.023 183 V HN 0.595 nan 8.190 nan 0.000 0.435 184 P HA 0.225 nan 4.420 nan 0.000 0.266 184 P C 0.647 177.982 177.300 0.058 0.000 1.195 184 P CA 0.208 63.322 63.100 0.022 0.000 0.768 184 P CB 0.692 32.401 31.700 0.015 0.000 0.838 185 S N 0.816 116.552 115.700 0.060 0.000 2.453 185 S HA -0.101 4.264 4.470 -0.176 0.000 0.231 185 S C 1.585 176.233 174.600 0.080 0.000 1.005 185 S CA 1.271 59.523 58.200 0.086 0.000 0.949 185 S CB -0.576 62.666 63.200 0.069 0.000 0.774 185 S HN 0.664 nan 8.310 nan 0.000 0.510 186 S N 0.742 116.474 115.700 0.053 0.000 2.593 186 S HA 0.063 4.428 4.470 -0.176 0.000 0.217 186 S C 1.373 175.996 174.600 0.039 0.000 0.966 186 S CA 0.340 58.561 58.200 0.035 0.000 0.914 186 S CB -0.359 62.854 63.200 0.021 0.000 0.776 186 S HN 0.425 nan 8.310 nan 0.000 0.523 187 T N -0.044 114.553 114.554 0.071 0.000 2.983 187 T HA 0.142 4.386 4.350 -0.176 0.000 0.250 187 T C 0.341 175.130 174.700 0.150 0.000 1.037 187 T CA -0.098 62.053 62.100 0.086 0.000 1.142 187 T CB -0.269 68.647 68.868 0.081 0.000 0.876 187 T HN 0.557 nan 8.240 nan 0.000 0.455 188 W N 3.906 125.196 121.300 -0.016 0.000 2.049 188 W HA 0.262 4.817 4.660 -0.174 0.000 0.356 188 W C -1.611 174.904 176.519 -0.006 0.000 1.323 188 W CA -1.718 55.619 57.345 -0.014 0.000 1.336 188 W CB 0.483 29.929 29.460 -0.023 0.000 1.176 188 W HN -0.005 nan 8.180 nan 0.000 0.623 189 P HA -0.172 nan 4.420 nan 0.000 0.247 189 P C 0.747 177.754 177.300 -0.487 0.000 1.215 189 P CA 1.726 64.151 63.100 -1.125 0.000 0.752 189 P CB -0.528 30.221 31.700 -1.586 0.000 0.927 190 S N -1.921 113.637 115.700 -0.236 0.000 2.336 190 S HA -0.042 4.323 4.470 -0.176 0.000 0.216 190 S C 1.272 175.841 174.600 -0.052 0.000 1.032 190 S CA 0.422 58.553 58.200 -0.115 0.000 0.973 190 S CB -0.510 62.649 63.200 -0.068 0.000 0.888 190 S HN 0.145 nan 8.310 nan 0.000 0.455 191 E N 1.727 121.933 120.200 0.009 0.000 4.111 191 E HA 0.352 4.597 4.350 -0.176 0.000 0.312 191 E C -0.547 176.116 176.600 0.105 0.000 1.208 191 E CA -0.029 56.404 56.400 0.056 0.000 1.785 191 E CB 0.345 30.086 29.700 0.069 0.000 1.660 191 E HN 0.372 nan 8.360 nan 0.000 0.734 192 T N -0.228 114.395 114.554 0.116 0.000 2.910 192 T HA 0.542 4.786 4.350 -0.176 0.000 0.323 192 T C -0.752 174.047 174.700 0.165 0.000 1.091 192 T CA -0.709 61.467 62.100 0.126 0.000 0.960 192 T CB 0.118 69.040 68.868 0.089 0.000 1.024 192 T HN 0.114 nan 8.240 nan 0.000 0.509 193 V N 3.184 123.230 119.914 0.221 0.000 2.465 193 V HA 0.472 4.486 4.120 -0.176 0.000 0.263 193 V C 0.161 176.428 176.094 0.289 0.000 0.981 193 V CA -0.645 61.801 62.300 0.244 0.000 0.838 193 V CB 0.976 32.914 31.823 0.192 0.000 1.068 193 V HN 0.983 nan 8.190 nan 0.000 0.458 194 T N 3.379 118.095 114.554 0.271 0.000 2.841 194 T HA 0.559 4.804 4.350 -0.176 0.000 0.283 194 T C -0.021 174.797 174.700 0.196 0.000 1.000 194 T CA -0.357 61.880 62.100 0.228 0.000 0.977 194 T CB 1.190 70.131 68.868 0.122 0.000 0.979 194 T HN 0.853 nan 8.240 nan 0.000 0.446 195 c N 3.692 122.270 118.600 -0.036 0.000 2.351 195 c HA 0.810 5.274 4.570 -0.176 0.000 0.359 195 c C -0.264 173.626 174.090 -0.334 0.000 1.193 195 c CA -0.901 55.083 56.329 -0.576 0.000 2.270 195 c CB -0.412 41.210 42.510 -1.480 0.000 2.369 195 c HN 0.977 nan 8.230 nan 0.000 0.553 196 N N 1.002 119.479 118.700 -0.371 0.000 2.504 196 N HA 0.584 5.219 4.740 -0.176 0.000 0.280 196 N C -1.365 174.002 175.510 -0.237 0.000 1.052 196 N CA -0.472 52.443 53.050 -0.225 0.000 0.887 196 N CB 1.956 40.347 38.487 -0.159 0.000 1.323 196 N HN 0.627 nan 8.380 nan 0.000 0.509 197 V N 0.921 120.718 119.914 -0.195 0.000 2.628 197 V HA 0.890 4.905 4.120 -0.176 0.000 0.306 197 V C -0.368 175.644 176.094 -0.137 0.000 1.045 197 V CA -0.800 61.387 62.300 -0.190 0.000 0.905 197 V CB 1.616 33.315 31.823 -0.207 0.000 0.997 197 V HN 0.755 nan 8.190 nan 0.000 0.436 198 A N 2.308 125.045 122.820 -0.138 0.000 2.411 198 A HA 0.663 4.878 4.320 -0.176 0.000 0.285 198 A C -1.051 176.487 177.584 -0.076 0.000 1.129 198 A CA -0.390 51.587 52.037 -0.099 0.000 0.736 198 A CB 0.549 19.486 19.000 -0.104 0.000 1.186 198 A HN 0.950 nan 8.150 nan 0.000 0.445 199 H N 4.331 123.302 119.070 -0.165 0.000 2.360 199 H HA 0.416 4.899 4.556 -0.122 0.000 0.233 199 H C -2.269 172.996 175.328 -0.106 0.000 1.473 199 H CA -2.217 53.729 56.048 -0.169 0.000 1.352 199 H CB 0.819 30.475 29.762 -0.178 0.000 1.493 199 H HN 0.351 nan 8.280 nan 0.000 0.533 200 P HA -0.137 nan 4.420 nan 0.000 0.218 200 P C 1.250 178.379 177.300 -0.285 0.000 1.148 200 P CA 1.566 64.543 63.100 -0.204 0.000 0.822 200 P CB 0.206 31.819 31.700 -0.146 0.000 0.784 201 A N -0.788 121.739 122.820 -0.488 0.000 2.172 201 A HA -0.058 4.156 4.320 -0.176 0.000 0.216 201 A C 2.140 179.541 177.584 -0.304 0.000 1.154 201 A CA 1.760 53.575 52.037 -0.369 0.000 0.701 201 A CB -0.996 17.797 19.000 -0.345 0.000 0.789 201 A HN 0.270 nan 8.150 nan 0.000 0.465 202 S N -1.087 114.389 115.700 -0.373 0.000 2.701 202 S HA 0.233 4.598 4.470 -0.176 0.000 0.242 202 S C 0.246 174.816 174.600 -0.051 0.000 1.025 202 S CA 0.778 58.907 58.200 -0.117 0.000 1.016 202 S CB -0.456 62.776 63.200 0.054 0.000 0.977 202 S HN 0.711 nan 8.310 nan 0.000 0.546 203 S N 1.454 117.100 115.700 -0.090 0.000 3.484 203 S HA -0.122 4.243 4.470 -0.176 0.000 0.384 203 S C -0.254 174.334 174.600 -0.019 0.000 0.932 203 S CA 1.021 59.191 58.200 -0.050 0.000 1.293 203 S CB -2.142 61.040 63.200 -0.030 0.000 0.919 203 S HN 0.666 nan 8.310 nan 0.000 0.540 204 T N 2.008 116.555 114.554 -0.013 0.000 2.934 204 T HA 0.436 4.681 4.350 -0.176 0.000 0.328 204 T C -0.106 174.587 174.700 -0.012 0.000 1.068 204 T CA -1.112 60.996 62.100 0.014 0.000 1.018 204 T CB 1.090 70.007 68.868 0.081 0.000 1.009 204 T HN 0.386 nan 8.240 nan 0.000 0.471 205 K N 1.642 122.026 120.400 -0.026 0.000 2.098 205 K HA 0.889 5.104 4.320 -0.176 0.000 0.258 205 K C -0.578 175.995 176.600 -0.045 0.000 0.973 205 K CA -1.174 55.087 56.287 -0.042 0.000 0.898 205 K CB 1.425 33.902 32.500 -0.039 0.000 1.057 205 K HN 0.315 nan 8.250 nan 0.000 0.447 206 V N 0.350 120.226 119.914 -0.063 0.000 3.106 206 V HA 0.330 4.345 4.120 -0.176 0.000 0.280 206 V C -2.098 173.949 176.094 -0.078 0.000 1.525 206 V CA -0.663 61.600 62.300 -0.061 0.000 0.999 206 V CB 2.518 34.302 31.823 -0.065 0.000 1.186 206 V HN 0.922 nan 8.190 nan 0.000 0.448 207 D N 3.173 123.539 120.400 -0.056 0.000 2.457 207 D HA 0.719 5.253 4.640 -0.176 0.000 0.240 207 D C -1.279 174.999 176.300 -0.036 0.000 1.041 207 D CA -0.475 53.490 54.000 -0.059 0.000 0.861 207 D CB 2.085 42.865 40.800 -0.034 0.000 1.394 207 D HN 0.581 nan 8.370 nan 0.000 0.473 208 K N 1.233 121.611 120.400 -0.037 0.000 2.426 208 K HA 0.416 4.631 4.320 -0.176 0.000 0.254 208 K C -0.992 175.649 176.600 0.068 0.000 0.936 208 K CA -0.985 55.311 56.287 0.015 0.000 0.801 208 K CB 1.124 33.634 32.500 0.017 0.000 1.139 208 K HN 0.072 nan 8.250 nan 0.000 0.424 209 K N 4.166 124.621 120.400 0.093 0.000 2.382 209 K HA 0.175 4.390 4.320 -0.176 0.000 0.275 209 K C -0.431 176.278 176.600 0.183 0.000 1.009 209 K CA -0.231 56.137 56.287 0.135 0.000 0.970 209 K CB 0.424 32.991 32.500 0.113 0.000 0.934 209 K HN 0.576 nan 8.250 nan 0.000 0.479 210 I N 6.634 127.353 120.570 0.250 0.000 2.276 210 I HA 0.077 4.142 4.170 -0.176 0.000 0.290 210 I C -0.127 176.254 176.117 0.440 0.000 1.109 210 I CA -0.856 60.620 61.300 0.294 0.000 1.229 210 I CB -0.128 37.996 38.000 0.207 0.000 1.452 210 I HN 0.335 nan 8.210 nan 0.000 0.497 211 V N 6.729 126.830 119.914 0.311 0.000 2.427 211 V HA 0.388 4.402 4.120 -0.176 0.000 0.268 211 V C -1.826 174.470 176.094 0.336 0.000 1.046 211 V CA -1.425 61.027 62.300 0.252 0.000 0.970 211 V CB 0.043 31.947 31.823 0.134 0.000 1.001 211 V HN 0.457 nan 8.190 nan 0.000 0.476 212 P HA 0.095 nan 4.420 nan 0.000 0.273 212 P C -0.291 177.106 177.300 0.162 0.000 1.248 212 P CA -0.100 63.094 63.100 0.158 0.000 0.817 212 P CB 0.704 32.069 31.700 -0.560 0.000 0.995 213 R N 0.000 120.597 120.500 0.162 0.000 2.786 213 R HA 0.000 4.235 4.340 -0.176 0.000 0.208 213 R CA 0.000 56.167 56.100 0.112 0.000 0.921 213 R CB 0.000 30.378 30.300 0.130 0.000 0.687 213 R HN 0.000 nan 8.270 nan 0.000 0.535