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 3fa7_1_A DATA FIRST_RESID 1 DATA SEQUENCE PNFSGNWKII RSENFEELLK VLGVNVMLRK IAVAAASKPA VEIKQEGDTF DATA SEQUENCE YIKTSTTVET TEINFKVGEE FEEQTVDGRP CKSLVKWESE NKMVCEQKLL DATA SEQUENCE KGEGPKTSWT LELTNDGELI ETMTADDVVC TKVYVRE 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.353 177.300 0.089 0.000 1.155 1 P CA 0.000 63.101 63.100 0.002 0.000 0.800 1 P CB 0.000 31.698 31.700 -0.004 0.000 0.726 2 N N 1.828 120.574 118.700 0.076 0.000 2.443 2 N HA 0.291 4.657 4.740 -0.623 0.000 0.269 2 N C -0.089 175.563 175.510 0.238 0.000 0.985 2 N CA -0.573 52.583 53.050 0.177 0.000 0.921 2 N CB 0.740 39.290 38.487 0.105 0.000 1.195 2 N HN 0.173 nan 8.380 nan 0.000 0.492 3 F N 0.576 120.706 119.950 0.301 0.000 2.748 3 F HA 0.138 4.286 4.527 -0.631 0.000 0.299 3 F C 1.283 177.383 175.800 0.501 0.000 1.154 3 F CA 0.105 58.359 58.000 0.424 0.000 1.446 3 F CB 0.035 39.331 39.000 0.494 0.000 1.112 3 F HN 0.241 nan 8.300 nan 0.000 0.584 4 S N 0.089 116.052 115.700 0.438 0.000 2.568 4 S HA 0.512 4.608 4.470 -0.623 0.000 0.282 4 S C 0.584 175.300 174.600 0.194 0.000 1.338 4 S CA 0.300 58.676 58.200 0.294 0.000 1.045 4 S CB 0.669 63.947 63.200 0.130 0.000 0.873 4 S HN 0.514 nan 8.310 nan 0.000 0.516 5 G N 1.886 110.726 108.800 0.066 0.000 2.352 5 G HA2 0.117 3.703 3.960 -0.623 0.000 0.302 5 G HA3 0.117 3.703 3.960 -0.623 0.000 0.302 5 G C -1.986 172.723 174.900 -0.318 0.000 1.370 5 G CA -1.069 43.846 45.100 -0.307 0.000 0.918 5 G HN 0.548 nan 8.290 nan 0.000 0.610 6 N N 0.409 118.873 118.700 -0.393 0.000 2.485 6 N HA 0.363 4.729 4.740 -0.623 0.000 0.243 6 N C -1.148 174.208 175.510 -0.258 0.000 0.987 6 N CA -0.037 52.887 53.050 -0.210 0.000 0.940 6 N CB 1.012 39.436 38.487 -0.105 0.000 1.122 6 N HN 0.426 nan 8.380 nan 0.000 0.509 7 W N 2.317 123.628 121.300 0.019 0.000 2.390 7 W HA 0.354 4.674 4.660 -0.567 0.000 0.312 7 W C 0.385 176.993 176.519 0.148 0.000 1.123 7 W CA -0.775 56.604 57.345 0.056 0.000 1.202 7 W CB 1.156 30.578 29.460 -0.062 0.000 1.251 7 W HN -0.040 nan 8.180 nan 0.000 0.511 8 K N 4.438 125.092 120.400 0.422 0.000 2.270 8 K HA 0.461 4.407 4.320 -0.623 0.000 0.255 8 K C -0.749 176.018 176.600 0.278 0.000 0.936 8 K CA -1.103 55.362 56.287 0.297 0.000 0.809 8 K CB 2.511 35.100 32.500 0.148 0.000 1.131 8 K HN 0.596 nan 8.250 nan 0.000 0.427 9 I N 4.297 124.933 120.570 0.110 0.000 2.471 9 I HA 0.042 3.838 4.170 -0.623 0.000 0.286 9 I C 1.074 177.111 176.117 -0.134 0.000 1.079 9 I CA -0.020 61.139 61.300 -0.235 0.000 1.398 9 I CB 0.427 38.219 38.000 -0.347 0.000 1.403 9 I HN 0.693 nan 8.210 nan 0.000 0.530 10 I N 4.414 124.889 120.570 -0.158 0.000 4.323 10 I HA 0.386 4.182 4.170 -0.623 0.000 0.328 10 I C 0.103 176.167 176.117 -0.089 0.000 1.310 10 I CA -0.177 61.079 61.300 -0.074 0.000 1.186 10 I CB 0.215 38.206 38.000 -0.015 0.000 1.130 10 I HN 0.338 nan 8.210 nan 0.000 0.411 11 R N 1.258 121.670 120.500 -0.148 0.000 2.725 11 R HA 0.660 4.626 4.340 -0.623 0.000 0.277 11 R C -1.308 174.898 176.300 -0.156 0.000 0.987 11 R CA -0.497 55.535 56.100 -0.113 0.000 0.901 11 R CB 2.001 32.255 30.300 -0.076 0.000 1.207 11 R HN 0.143 nan 8.270 nan 0.000 0.463 12 S N 1.070 116.712 115.700 -0.097 0.000 2.668 12 S HA 0.351 4.447 4.470 -0.623 0.000 0.277 12 S C -1.605 172.987 174.600 -0.013 0.000 1.170 12 S CA -0.535 57.615 58.200 -0.085 0.000 0.994 12 S CB 1.187 64.334 63.200 -0.089 0.000 1.051 12 S HN 0.502 nan 8.310 nan 0.000 0.484 13 E N 3.237 123.440 120.200 0.005 0.000 2.216 13 E HA 0.571 4.547 4.350 -0.623 0.000 0.260 13 E C -0.070 176.571 176.600 0.068 0.000 0.880 13 E CA -0.064 56.355 56.400 0.031 0.000 0.765 13 E CB 0.857 30.566 29.700 0.015 0.000 1.174 13 E HN 0.664 nan 8.360 nan 0.000 0.417 14 N N 3.080 121.829 118.700 0.081 0.000 2.882 14 N HA -0.228 4.138 4.740 -0.623 0.000 0.249 14 N C -0.271 175.326 175.510 0.146 0.000 1.079 14 N CA 0.821 53.921 53.050 0.084 0.000 0.800 14 N CB -1.507 37.017 38.487 0.061 0.000 1.124 14 N HN 0.479 nan 8.380 nan 0.000 0.557 15 F N 1.343 121.288 119.950 -0.008 0.000 2.098 15 F HA 0.128 4.304 4.527 -0.585 0.000 0.294 15 F C 2.280 178.077 175.800 -0.004 0.000 1.107 15 F CA 2.200 60.196 58.000 -0.006 0.000 1.234 15 F CB -0.548 38.446 39.000 -0.010 0.000 1.002 15 F HN 0.361 nan 8.300 nan 0.000 0.472 16 E N 0.126 120.266 120.200 -0.100 0.000 2.077 16 E HA -0.262 3.714 4.350 -0.623 0.000 0.193 16 E C 1.870 178.376 176.600 -0.156 0.000 0.989 16 E CA 1.863 58.135 56.400 -0.213 0.000 0.800 16 E CB -0.195 29.452 29.700 -0.089 0.000 0.746 16 E HN 0.454 nan 8.360 nan 0.000 0.452 17 E N 0.353 120.512 120.200 -0.068 0.000 2.118 17 E HA -0.175 3.801 4.350 -0.623 0.000 0.195 17 E C 1.914 178.482 176.600 -0.053 0.000 0.992 17 E CA 1.109 57.482 56.400 -0.045 0.000 0.804 17 E CB -0.228 29.466 29.700 -0.011 0.000 0.741 17 E HN 0.315 nan 8.360 nan 0.000 0.458 18 L N -0.131 121.061 121.223 -0.051 0.000 2.291 18 L HA 0.001 3.967 4.340 -0.623 0.000 0.214 18 L C 1.536 178.349 176.870 -0.094 0.000 1.120 18 L CA 1.267 56.086 54.840 -0.035 0.000 0.799 18 L CB 0.074 42.159 42.059 0.043 0.000 0.925 18 L HN 0.120 nan 8.230 nan 0.000 0.446 19 L N -0.899 120.203 121.223 -0.202 0.000 2.162 19 L HA -0.066 3.900 4.340 -0.623 0.000 0.205 19 L C 2.501 179.293 176.870 -0.130 0.000 1.086 19 L CA 0.840 55.553 54.840 -0.213 0.000 0.778 19 L CB -0.498 41.344 42.059 -0.362 0.000 0.928 19 L HN 0.240 nan 8.230 nan 0.000 0.446 20 K N 0.871 121.202 120.400 -0.115 0.000 2.009 20 K HA -0.187 3.759 4.320 -0.623 0.000 0.210 20 K C 2.016 178.584 176.600 -0.053 0.000 1.049 20 K CA 2.071 58.313 56.287 -0.075 0.000 0.929 20 K CB -0.124 32.339 32.500 -0.061 0.000 0.714 20 K HN 0.253 nan 8.250 nan 0.000 0.440 21 V N -0.559 119.328 119.914 -0.045 0.000 2.720 21 V HA -0.118 3.628 4.120 -0.623 0.000 0.256 21 V C 1.690 177.767 176.094 -0.029 0.000 1.082 21 V CA 1.412 63.694 62.300 -0.030 0.000 1.101 21 V CB -0.545 31.265 31.823 -0.021 0.000 0.693 21 V HN 0.248 nan 8.190 nan 0.000 0.479 22 L N 0.925 122.125 121.223 -0.037 0.000 2.611 22 L HA 0.431 4.397 4.340 -0.623 0.000 0.229 22 L C 1.900 178.751 176.870 -0.032 0.000 1.137 22 L CA 0.706 55.527 54.840 -0.031 0.000 0.901 22 L CB -0.351 41.689 42.059 -0.032 0.000 1.098 22 L HN 0.648 nan 8.230 nan 0.000 0.456 23 G N -0.053 108.726 108.800 -0.035 0.000 2.176 23 G HA2 -0.267 3.319 3.960 -0.623 0.000 0.253 23 G HA3 -0.267 3.319 3.960 -0.623 0.000 0.253 23 G C 0.379 175.257 174.900 -0.036 0.000 0.979 23 G CA 0.130 45.211 45.100 -0.031 0.000 0.641 23 G HN 0.116 nan 8.290 nan 0.000 0.530 24 V N 2.270 122.154 119.914 -0.049 0.000 2.540 24 V HA 0.300 4.046 4.120 -0.623 0.000 0.297 24 V C 1.034 177.096 176.094 -0.053 0.000 1.024 24 V CA 0.170 62.438 62.300 -0.055 0.000 1.105 24 V CB 0.214 31.988 31.823 -0.081 0.000 0.938 24 V HN 0.761 nan 8.190 nan 0.000 0.482 25 N N 4.151 122.826 118.700 -0.041 0.000 2.444 25 N HA 0.135 4.501 4.740 -0.623 0.000 0.255 25 N C 0.823 176.309 175.510 -0.039 0.000 1.255 25 N CA -0.127 52.902 53.050 -0.034 0.000 0.933 25 N CB 1.055 39.527 38.487 -0.025 0.000 1.143 25 N HN 0.237 nan 8.380 nan 0.000 0.453 26 V N 1.477 121.371 119.914 -0.033 0.000 2.324 26 V HA -0.336 3.410 4.120 -0.623 0.000 0.250 26 V C 1.902 177.979 176.094 -0.028 0.000 1.060 26 V CA 2.022 64.302 62.300 -0.032 0.000 1.042 26 V CB -0.700 31.109 31.823 -0.024 0.000 0.650 26 V HN 0.793 nan 8.190 nan 0.000 0.450 27 M N -0.970 118.617 119.600 -0.022 0.000 2.067 27 M HA -0.171 3.935 4.480 -0.623 0.000 0.260 27 M C 2.108 178.397 176.300 -0.018 0.000 1.069 27 M CA 2.113 57.404 55.300 -0.016 0.000 1.117 27 M CB -0.475 32.118 32.600 -0.011 0.000 1.334 27 M HN 0.277 nan 8.290 nan 0.000 0.407 28 L N -0.631 120.578 121.223 -0.024 0.000 2.141 28 L HA -0.163 3.803 4.340 -0.623 0.000 0.209 28 L C 2.656 179.499 176.870 -0.044 0.000 1.094 28 L CA 1.156 55.980 54.840 -0.026 0.000 0.763 28 L CB -0.557 41.485 42.059 -0.028 0.000 0.908 28 L HN 0.314 nan 8.230 nan 0.000 0.437 29 R N -0.147 120.315 120.500 -0.064 0.000 2.075 29 R HA -0.107 3.859 4.340 -0.623 0.000 0.232 29 R C 2.247 178.507 176.300 -0.066 0.000 1.126 29 R CA 0.831 56.870 56.100 -0.102 0.000 0.963 29 R CB -0.124 30.110 30.300 -0.110 0.000 0.858 29 R HN 0.216 nan 8.270 nan 0.000 0.435 30 K N 0.762 121.141 120.400 -0.036 0.000 2.155 30 K HA -0.039 3.907 4.320 -0.623 0.000 0.203 30 K C 2.076 178.678 176.600 0.003 0.000 1.052 30 K CA 0.921 57.199 56.287 -0.014 0.000 0.948 30 K CB -0.151 32.343 32.500 -0.010 0.000 0.728 30 K HN 0.225 nan 8.250 nan 0.000 0.448 31 I N 1.092 121.664 120.570 0.002 0.000 2.179 31 I HA -0.272 3.524 4.170 -0.623 0.000 0.242 31 I C 2.424 178.565 176.117 0.040 0.000 1.088 31 I CA 1.221 62.532 61.300 0.018 0.000 1.357 31 I CB -0.379 37.630 38.000 0.014 0.000 1.051 31 I HN 0.042 nan 8.210 nan 0.000 0.409 32 A N 0.427 123.270 122.820 0.038 0.000 1.940 32 A HA -0.170 3.776 4.320 -0.623 0.000 0.219 32 A C 2.206 179.900 177.584 0.182 0.000 1.176 32 A CA 2.131 54.232 52.037 0.106 0.000 0.631 32 A CB -0.914 18.110 19.000 0.039 0.000 0.814 32 A HN 0.410 nan 8.150 nan 0.000 0.446 33 V N -3.652 116.329 119.914 0.111 0.000 3.649 33 V HA 0.582 4.328 4.120 -0.623 0.000 0.275 33 V C 1.084 177.228 176.094 0.084 0.000 1.281 33 V CA -0.129 62.256 62.300 0.140 0.000 1.143 33 V CB -1.473 30.409 31.823 0.098 0.000 0.892 33 V HN 0.577 nan 8.190 nan 0.000 0.441 34 A N 0.506 123.363 122.820 0.061 0.000 2.483 34 A HA 0.678 4.624 4.320 -0.623 0.000 0.238 34 A C 1.868 179.478 177.584 0.043 0.000 1.070 34 A CA 0.498 52.561 52.037 0.042 0.000 0.770 34 A CB 0.421 19.440 19.000 0.033 0.000 1.008 34 A HN 1.007 nan 8.150 nan 0.000 0.497 35 A N 2.117 124.955 122.820 0.031 0.000 1.927 35 A HA -0.027 3.919 4.320 -0.623 0.000 0.220 35 A C 2.370 179.971 177.584 0.029 0.000 1.185 35 A CA 2.796 54.848 52.037 0.026 0.000 0.639 35 A CB -1.169 17.842 19.000 0.020 0.000 0.820 35 A HN 1.887 nan 8.150 nan 0.000 0.451 36 A N -1.021 121.816 122.820 0.029 0.000 2.076 36 A HA -0.003 3.943 4.320 -0.623 0.000 0.220 36 A C 2.073 179.678 177.584 0.035 0.000 1.160 36 A CA 1.831 53.886 52.037 0.029 0.000 0.653 36 A CB -0.509 18.506 19.000 0.025 0.000 0.801 36 A HN 0.472 nan 8.150 nan 0.000 0.455 37 S N -0.732 114.995 115.700 0.045 0.000 2.597 37 S HA 0.116 4.212 4.470 -0.623 0.000 0.224 37 S C 0.610 175.243 174.600 0.054 0.000 0.955 37 S CA -0.317 57.916 58.200 0.056 0.000 0.933 37 S CB -0.180 63.066 63.200 0.077 0.000 0.788 37 S HN 0.640 nan 8.310 nan 0.000 0.488 38 K N 3.868 124.293 120.400 0.042 0.000 2.453 38 K HA 0.032 3.978 4.320 -0.623 0.000 0.280 38 K C -2.707 173.919 176.600 0.043 0.000 1.045 38 K CA -1.108 55.198 56.287 0.031 0.000 1.059 38 K CB 0.315 32.829 32.500 0.024 0.000 0.901 38 K HN 0.003 nan 8.250 nan 0.000 0.475 39 P HA 0.109 nan 4.420 nan 0.000 0.281 39 P C -1.312 176.074 177.300 0.144 0.000 1.286 39 P CA -0.404 62.746 63.100 0.083 0.000 0.772 39 P CB 1.403 33.154 31.700 0.084 0.000 0.862 40 A N 4.306 127.187 122.820 0.101 0.000 2.309 40 A HA 0.438 4.384 4.320 -0.623 0.000 0.290 40 A C -0.076 177.556 177.584 0.080 0.000 1.206 40 A CA -0.471 51.635 52.037 0.114 0.000 0.850 40 A CB 0.285 19.331 19.000 0.078 0.000 1.118 40 A HN 0.388 nan 8.150 nan 0.000 0.523 41 V N 3.614 123.585 119.914 0.095 0.000 2.357 41 V HA 0.295 4.041 4.120 -0.623 0.000 0.284 41 V C 0.203 176.368 176.094 0.118 0.000 1.018 41 V CA -0.453 61.854 62.300 0.012 0.000 0.841 41 V CB 1.218 32.917 31.823 -0.208 0.000 0.991 41 V HN 0.972 nan 8.190 nan 0.000 0.437 42 E N 5.834 126.069 120.200 0.059 0.000 2.134 42 E HA 0.559 4.535 4.350 -0.623 0.000 0.278 42 E C -1.202 175.453 176.600 0.093 0.000 0.959 42 E CA -0.512 55.948 56.400 0.100 0.000 0.783 42 E CB 1.109 30.861 29.700 0.087 0.000 1.095 42 E HN 0.656 nan 8.360 nan 0.000 0.399 43 I N 4.400 125.105 120.570 0.226 0.000 2.441 43 I HA 0.334 4.130 4.170 -0.623 0.000 0.295 43 I C -0.388 175.872 176.117 0.238 0.000 0.994 43 I CA -0.935 60.507 61.300 0.237 0.000 1.144 43 I CB 1.805 40.040 38.000 0.391 0.000 1.314 43 I HN 0.364 nan 8.210 nan 0.000 0.445 44 K N 6.251 126.783 120.400 0.221 0.000 2.483 44 K HA 0.387 4.333 4.320 -0.623 0.000 0.256 44 K C -0.974 175.615 176.600 -0.018 0.000 0.961 44 K CA -0.661 55.706 56.287 0.133 0.000 0.873 44 K CB 2.312 34.900 32.500 0.148 0.000 1.107 44 K HN 0.515 nan 8.250 nan 0.000 0.432 45 Q N 2.865 122.600 119.800 -0.110 0.000 2.282 45 Q HA 0.195 4.161 4.340 -0.623 0.000 0.260 45 Q C -1.094 174.740 176.000 -0.277 0.000 0.964 45 Q CA -0.490 55.042 55.803 -0.451 0.000 0.880 45 Q CB 1.248 29.711 28.738 -0.459 0.000 1.286 45 Q HN 0.525 nan 8.270 nan 0.000 0.445 46 E N 3.491 123.500 120.200 -0.318 0.000 2.518 46 E HA 0.328 4.304 4.350 -0.623 0.000 0.240 46 E C 0.056 176.571 176.600 -0.142 0.000 0.996 46 E CA -0.105 56.195 56.400 -0.167 0.000 0.768 46 E CB 1.308 30.939 29.700 -0.116 0.000 1.329 46 E HN 1.038 nan 8.360 nan 0.000 0.408 47 G N 3.802 112.550 108.800 -0.088 0.000 2.565 47 G HA2 -0.364 3.222 3.960 -0.623 0.000 0.295 47 G HA3 -0.364 3.222 3.960 -0.623 0.000 0.295 47 G C 0.462 175.395 174.900 0.056 0.000 1.165 47 G CA 0.436 45.538 45.100 0.002 0.000 0.977 47 G HN 0.550 nan 8.290 nan 0.000 0.546 48 D N 1.469 121.951 120.400 0.136 0.000 2.340 48 D HA 0.247 4.513 4.640 -0.623 0.000 0.220 48 D C 0.988 177.377 176.300 0.148 0.000 1.039 48 D CA 1.034 55.209 54.000 0.292 0.000 0.866 48 D CB 0.076 41.062 40.800 0.310 0.000 0.913 48 D HN 0.329 nan 8.370 nan 0.000 0.523 49 T N 0.702 115.208 114.554 -0.081 0.000 2.767 49 T HA 0.383 4.359 4.350 -0.623 0.000 0.288 49 T C -0.238 174.206 174.700 -0.426 0.000 0.963 49 T CA -0.296 61.711 62.100 -0.154 0.000 1.019 49 T CB 0.690 69.490 68.868 -0.115 0.000 0.923 49 T HN -0.206 nan 8.240 nan 0.000 0.468 50 F N 2.285 121.920 119.950 -0.524 0.000 2.532 50 F HA 0.535 4.708 4.527 -0.590 0.000 0.321 50 F C -0.421 175.097 175.800 -0.470 0.000 1.089 50 F CA -1.250 56.384 58.000 -0.610 0.000 0.926 50 F CB 1.561 39.853 39.000 -1.180 0.000 1.168 50 F HN 0.525 nan 8.300 nan 0.000 0.459 51 Y N 4.229 124.426 120.300 -0.173 0.000 2.350 51 Y HA 0.766 4.956 4.550 -0.601 0.000 0.338 51 Y C -1.500 174.382 175.900 -0.030 0.000 0.961 51 Y CA -1.298 56.734 58.100 -0.113 0.000 1.100 51 Y CB 1.041 39.454 38.460 -0.079 0.000 1.179 51 Y HN 0.462 nan 8.280 nan 0.000 0.454 52 I N 7.060 127.259 120.570 -0.619 0.000 2.478 52 I HA 0.379 4.175 4.170 -0.623 0.000 0.287 52 I C -1.112 174.617 176.117 -0.647 0.000 1.042 52 I CA -0.964 60.037 61.300 -0.498 0.000 1.067 52 I CB 2.022 39.891 38.000 -0.219 0.000 1.233 52 I HN 0.551 nan 8.210 nan 0.000 0.431 53 K N 4.872 124.939 120.400 -0.555 0.000 2.323 53 K HA 0.566 4.512 4.320 -0.623 0.000 0.259 53 K C -1.046 175.466 176.600 -0.147 0.000 0.947 53 K CA -0.265 55.824 56.287 -0.330 0.000 0.819 53 K CB 1.660 34.042 32.500 -0.196 0.000 1.109 53 K HN 0.541 nan 8.250 nan 0.000 0.429 54 T N 2.442 116.932 114.554 -0.106 0.000 2.770 54 T HA 0.341 4.317 4.350 -0.623 0.000 0.283 54 T C -1.010 173.678 174.700 -0.019 0.000 0.988 54 T CA -0.546 61.517 62.100 -0.062 0.000 0.957 54 T CB 1.325 70.147 68.868 -0.077 0.000 0.930 54 T HN 0.503 nan 8.240 nan 0.000 0.443 55 S N 2.108 117.811 115.700 0.005 0.000 2.526 55 S HA 0.792 4.888 4.470 -0.623 0.000 0.293 55 S C 0.409 175.026 174.600 0.029 0.000 1.092 55 S CA -0.983 57.229 58.200 0.020 0.000 0.980 55 S CB 1.945 65.162 63.200 0.027 0.000 1.048 55 S HN 0.881 nan 8.310 nan 0.000 0.483 56 T N -2.038 112.534 114.554 0.029 0.000 2.768 56 T HA 0.439 4.415 4.350 -0.623 0.000 0.268 56 T C 1.506 176.224 174.700 0.030 0.000 0.969 56 T CA 0.083 62.203 62.100 0.033 0.000 1.008 56 T CB 0.180 69.070 68.868 0.036 0.000 1.371 56 T HN 0.546 nan 8.240 nan 0.000 0.587 57 T N -1.082 113.490 114.554 0.029 0.000 2.962 57 T HA -0.038 3.938 4.350 -0.623 0.000 0.270 57 T C 1.735 176.449 174.700 0.024 0.000 1.088 57 T CA 1.400 63.516 62.100 0.025 0.000 1.127 57 T CB -0.744 68.138 68.868 0.024 0.000 0.883 57 T HN 0.972 nan 8.240 nan 0.000 0.493 58 V N -3.074 116.855 119.914 0.025 0.000 3.556 58 V HA 0.524 4.270 4.120 -0.623 0.000 0.287 58 V C 0.110 176.218 176.094 0.024 0.000 1.422 58 V CA -0.657 61.657 62.300 0.023 0.000 1.038 58 V CB -0.130 31.706 31.823 0.022 0.000 0.850 58 V HN 0.342 nan 8.190 nan 0.000 0.437 59 E N 0.570 120.785 120.200 0.025 0.000 2.317 59 E HA 0.721 4.697 4.350 -0.623 0.000 0.270 59 E C -1.195 175.419 176.600 0.023 0.000 0.885 59 E CA -0.527 55.888 56.400 0.025 0.000 0.760 59 E CB 2.493 32.209 29.700 0.026 0.000 1.227 59 E HN 0.372 nan 8.360 nan 0.000 0.434 60 T N 1.011 115.578 114.554 0.023 0.000 2.921 60 T HA 0.557 4.533 4.350 -0.623 0.000 0.297 60 T C -0.792 173.920 174.700 0.020 0.000 1.013 60 T CA -0.945 61.168 62.100 0.022 0.000 0.990 60 T CB 1.570 70.457 68.868 0.031 0.000 1.023 60 T HN 0.575 nan 8.240 nan 0.000 0.447 61 T N 0.165 114.723 114.554 0.006 0.000 2.900 61 T HA 0.756 4.732 4.350 -0.623 0.000 0.303 61 T C -1.318 173.369 174.700 -0.022 0.000 1.142 61 T CA -1.033 61.070 62.100 0.005 0.000 1.007 61 T CB 2.279 71.149 68.868 0.003 0.000 1.156 61 T HN 0.542 nan 8.240 nan 0.000 0.490 62 E N 1.130 121.329 120.200 -0.001 0.000 2.266 62 E HA 0.686 4.662 4.350 -0.623 0.000 0.268 62 E C -0.643 175.953 176.600 -0.007 0.000 0.879 62 E CA -1.049 55.324 56.400 -0.044 0.000 0.762 62 E CB 2.481 32.243 29.700 0.104 0.000 1.199 62 E HN 0.814 nan 8.360 nan 0.000 0.422 63 I N -0.759 119.775 120.570 -0.060 0.000 2.689 63 I HA 0.573 4.369 4.170 -0.623 0.000 0.299 63 I C -0.774 175.352 176.117 0.016 0.000 1.059 63 I CA -0.914 60.412 61.300 0.042 0.000 1.055 63 I CB 1.937 40.013 38.000 0.127 0.000 1.243 63 I HN 0.240 nan 8.210 nan 0.000 0.425 64 N N 4.704 123.429 118.700 0.043 0.000 2.284 64 N HA 0.690 5.056 4.740 -0.623 0.000 0.300 64 N C -1.477 173.956 175.510 -0.128 0.000 1.047 64 N CA -0.287 52.746 53.050 -0.028 0.000 0.821 64 N CB 2.718 41.236 38.487 0.052 0.000 1.337 64 N HN 0.692 nan 8.380 nan 0.000 0.482 65 F N -0.841 118.937 119.950 -0.285 0.000 2.693 65 F HA 0.552 4.696 4.527 -0.638 0.000 0.309 65 F C -1.152 174.564 175.800 -0.141 0.000 1.129 65 F CA -1.166 56.558 58.000 -0.460 0.000 0.948 65 F CB 1.495 39.691 39.000 -1.341 0.000 1.315 65 F HN 0.147 nan 8.300 nan 0.000 0.447 66 K N 2.044 122.534 120.400 0.149 0.000 2.324 66 K HA 0.687 4.633 4.320 -0.623 0.000 0.253 66 K C -1.373 175.380 176.600 0.256 0.000 0.932 66 K CA -0.912 55.472 56.287 0.162 0.000 0.799 66 K CB 2.164 34.723 32.500 0.098 0.000 1.154 66 K HN 0.748 nan 8.250 nan 0.000 0.425 67 V N 3.550 123.599 119.914 0.226 0.000 2.584 67 V HA 0.099 3.845 4.120 -0.623 0.000 0.303 67 V C 1.383 177.519 176.094 0.069 0.000 1.035 67 V CA 1.736 64.071 62.300 0.058 0.000 1.172 67 V CB 0.361 32.123 31.823 -0.102 0.000 0.896 67 V HN 1.158 nan 8.190 nan 0.000 0.486 68 G N 3.714 112.529 108.800 0.026 0.000 2.175 68 G HA2 -0.188 3.398 3.960 -0.623 0.000 0.244 68 G HA3 -0.188 3.398 3.960 -0.623 0.000 0.244 68 G C -0.070 174.867 174.900 0.062 0.000 0.982 68 G CA 0.148 45.271 45.100 0.038 0.000 0.641 68 G HN 0.713 nan 8.290 nan 0.000 0.527 69 E N 0.618 120.883 120.200 0.108 0.000 2.199 69 E HA 0.428 4.404 4.350 -0.623 0.000 0.265 69 E C -0.439 176.279 176.600 0.196 0.000 0.882 69 E CA -0.728 55.749 56.400 0.128 0.000 0.759 69 E CB 1.691 31.471 29.700 0.132 0.000 1.148 69 E HN 0.466 nan 8.360 nan 0.000 0.412 70 E N 2.283 122.559 120.200 0.127 0.000 2.392 70 E HA 0.238 4.214 4.350 -0.623 0.000 0.264 70 E C -0.643 176.090 176.600 0.222 0.000 1.024 70 E CA 0.192 56.648 56.400 0.094 0.000 0.903 70 E CB 0.447 30.145 29.700 -0.004 0.000 0.963 70 E HN 0.291 nan 8.360 nan 0.000 0.432 71 F N -1.219 118.732 119.950 0.001 0.000 2.685 71 F HA 0.520 4.657 4.527 -0.651 0.000 0.315 71 F C -0.753 175.056 175.800 0.014 0.000 1.126 71 F CA -1.276 56.744 58.000 0.033 0.000 0.950 71 F CB 1.061 40.115 39.000 0.090 0.000 1.360 71 F HN 0.179 nan 8.300 nan 0.000 0.469 72 E N 0.946 121.195 120.200 0.083 0.000 2.179 72 E HA 0.461 4.437 4.350 -0.623 0.000 0.275 72 E C -0.864 175.791 176.600 0.090 0.000 0.945 72 E CA -0.686 55.694 56.400 -0.033 0.000 0.792 72 E CB 2.262 31.973 29.700 0.018 0.000 1.125 72 E HN 0.787 nan 8.360 nan 0.000 0.397 73 E N 1.933 122.126 120.200 -0.013 0.000 2.334 73 E HA 0.386 4.362 4.350 -0.623 0.000 0.200 73 E C -0.739 175.879 176.600 0.030 0.000 0.855 73 E CA -0.905 55.549 56.400 0.089 0.000 0.882 73 E CB 1.060 30.878 29.700 0.196 0.000 1.993 73 E HN 0.242 nan 8.360 nan 0.000 0.412 74 Q N 0.570 120.395 119.800 0.041 0.000 2.413 74 Q HA 0.364 4.330 4.340 -0.623 0.000 0.276 74 Q C -0.794 175.225 176.000 0.032 0.000 1.099 74 Q CA -0.906 54.912 55.803 0.024 0.000 0.814 74 Q CB 2.295 31.049 28.738 0.027 0.000 1.379 74 Q HN 0.697 nan 8.270 nan 0.000 0.436 75 T N -2.396 112.173 114.554 0.025 0.000 2.748 75 T HA 0.030 4.006 4.350 -0.623 0.000 0.304 75 T C 1.154 175.884 174.700 0.050 0.000 1.041 75 T CA -0.420 61.705 62.100 0.041 0.000 1.033 75 T CB 0.665 69.548 68.868 0.025 0.000 0.995 75 T HN 0.414 nan 8.240 nan 0.000 0.536 76 V N 1.180 121.136 119.914 0.070 0.000 2.469 76 V HA -0.114 3.632 4.120 -0.623 0.000 0.251 76 V C 1.860 177.999 176.094 0.075 0.000 1.064 76 V CA 2.472 64.828 62.300 0.092 0.000 1.066 76 V CB -1.039 30.875 31.823 0.151 0.000 0.667 76 V HN 1.035 nan 8.190 nan 0.000 0.461 77 D N -1.234 119.193 120.400 0.045 0.000 2.352 77 D HA 0.202 4.468 4.640 -0.623 0.000 0.236 77 D C 1.395 177.705 176.300 0.018 0.000 1.148 77 D CA 0.789 54.802 54.000 0.022 0.000 0.844 77 D CB 0.065 40.867 40.800 0.004 0.000 0.933 77 D HN 0.659 nan 8.370 nan 0.000 0.507 78 G N 1.014 109.829 108.800 0.025 0.000 2.176 78 G HA2 -0.320 3.266 3.960 -0.623 0.000 0.253 78 G HA3 -0.320 3.266 3.960 -0.623 0.000 0.253 78 G C 0.300 175.208 174.900 0.014 0.000 0.979 78 G CA -0.258 44.854 45.100 0.020 0.000 0.641 78 G HN 0.439 nan 8.290 nan 0.000 0.530 79 R N 1.298 121.804 120.500 0.009 0.000 2.347 79 R HA 0.391 4.357 4.340 -0.623 0.000 0.304 79 R C -2.418 173.880 176.300 -0.002 0.000 1.072 79 R CA -1.517 54.584 56.100 0.002 0.000 0.980 79 R CB 0.478 30.776 30.300 -0.003 0.000 0.986 79 R HN 0.139 nan 8.270 nan 0.000 0.448 80 P HA -0.033 nan 4.420 nan 0.000 0.268 80 P C -0.553 176.730 177.300 -0.028 0.000 1.204 80 P CA -0.265 62.829 63.100 -0.009 0.000 0.768 80 P CB 0.512 32.209 31.700 -0.005 0.000 0.842 81 C N 1.186 120.457 119.300 -0.048 0.000 3.173 81 C HA 0.681 4.767 4.460 -0.623 0.000 0.310 81 C C -0.690 174.214 174.990 -0.143 0.000 1.306 81 C CA -1.243 57.724 59.018 -0.085 0.000 1.426 81 C CB 1.357 29.046 27.740 -0.085 0.000 1.800 81 C HN 0.518 nan 8.230 nan 0.000 0.470 82 K N 1.748 122.047 120.400 -0.167 0.000 2.183 82 K HA 0.669 4.615 4.320 -0.623 0.000 0.274 82 K C -0.332 176.054 176.600 -0.356 0.000 1.009 82 K CA 0.166 56.311 56.287 -0.236 0.000 0.888 82 K CB 1.009 33.415 32.500 -0.158 0.000 1.078 82 K HN 0.870 nan 8.250 nan 0.000 0.459 83 S N 3.105 118.423 115.700 -0.636 0.000 2.568 83 S HA 0.612 4.708 4.470 -0.623 0.000 0.302 83 S C -1.663 172.558 174.600 -0.631 0.000 1.082 83 S CA -0.816 56.922 58.200 -0.770 0.000 1.009 83 S CB 1.341 63.801 63.200 -1.234 0.000 1.069 83 S HN 0.545 nan 8.310 nan 0.000 0.500 84 L N 2.730 123.701 121.223 -0.421 0.000 2.516 84 L HA 0.639 4.605 4.340 -0.623 0.000 0.267 84 L C -1.506 175.184 176.870 -0.300 0.000 0.957 84 L CA -0.373 54.328 54.840 -0.231 0.000 0.860 84 L CB 1.458 43.410 42.059 -0.177 0.000 1.265 84 L HN 0.454 nan 8.230 nan 0.000 0.403 85 V N 4.433 124.196 119.914 -0.252 0.000 2.532 85 V HA 0.605 4.351 4.120 -0.623 0.000 0.295 85 V C -0.053 175.841 176.094 -0.334 0.000 1.041 85 V CA -0.658 61.379 62.300 -0.438 0.000 0.926 85 V CB 1.717 33.212 31.823 -0.547 0.000 0.992 85 V HN 0.768 nan 8.190 nan 0.000 0.457 86 K N 2.222 122.406 120.400 -0.361 0.000 2.385 86 K HA 0.458 4.404 4.320 -0.623 0.000 0.248 86 K C -1.590 174.858 176.600 -0.255 0.000 0.955 86 K CA -0.691 55.454 56.287 -0.235 0.000 0.816 86 K CB 1.790 34.215 32.500 -0.126 0.000 1.250 86 K HN 0.628 nan 8.250 nan 0.000 0.434 87 W N 3.009 124.304 121.300 -0.008 0.000 2.419 87 W HA 0.101 4.395 4.660 -0.610 0.000 0.312 87 W C 1.257 177.780 176.519 0.007 0.000 1.323 87 W CA 0.074 57.429 57.345 0.017 0.000 1.293 87 W CB 0.804 30.297 29.460 0.056 0.000 1.324 87 W HN 0.773 nan 8.180 nan 0.000 0.512 88 E N 2.042 122.405 120.200 0.270 0.000 2.122 88 E HA -0.082 3.894 4.350 -0.623 0.000 0.190 88 E C 0.890 177.596 176.600 0.178 0.000 0.977 88 E CA 1.135 57.635 56.400 0.166 0.000 0.820 88 E CB 0.378 30.141 29.700 0.104 0.000 0.770 88 E HN 0.399 nan 8.360 nan 0.000 0.462 89 S N -1.624 114.218 115.700 0.238 0.000 2.819 89 S HA 0.162 4.258 4.470 -0.623 0.000 0.299 89 S C 0.679 175.336 174.600 0.096 0.000 1.192 89 S CA -0.573 57.713 58.200 0.143 0.000 0.847 89 S CB 1.044 64.306 63.200 0.104 0.000 1.224 89 S HN 0.132 nan 8.310 nan 0.000 0.537 90 E N 0.296 120.473 120.200 -0.037 0.000 2.204 90 E HA -0.073 3.903 4.350 -0.623 0.000 0.195 90 E C 0.496 177.041 176.600 -0.092 0.000 0.990 90 E CA 1.145 57.425 56.400 -0.199 0.000 0.821 90 E CB -0.127 29.492 29.700 -0.134 0.000 0.750 90 E HN 0.560 nan 8.360 nan 0.000 0.477 91 N N 0.235 119.006 118.700 0.118 0.000 2.187 91 N HA 0.053 4.419 4.740 -0.623 0.000 0.212 91 N C -0.657 175.150 175.510 0.495 0.000 1.152 91 N CA 0.113 53.309 53.050 0.243 0.000 0.872 91 N CB 1.108 39.650 38.487 0.091 0.000 1.025 91 N HN -0.027 nan 8.380 nan 0.000 0.514 92 K N 1.725 122.454 120.400 0.548 0.000 2.565 92 K HA 0.291 4.237 4.320 -0.623 0.000 0.249 92 K C -0.917 175.950 176.600 0.446 0.000 0.958 92 K CA -0.491 56.081 56.287 0.475 0.000 0.806 92 K CB 1.503 34.162 32.500 0.264 0.000 1.194 92 K HN -0.041 nan 8.250 nan 0.000 0.434 93 M N 3.307 123.019 119.600 0.187 0.000 2.472 93 M HA 0.622 4.728 4.480 -0.623 0.000 0.331 93 M C -0.948 175.228 176.300 -0.207 0.000 1.170 93 M CA -0.766 54.418 55.300 -0.193 0.000 1.009 93 M CB 1.792 34.002 32.600 -0.649 0.000 1.672 93 M HN 0.283 nan 8.290 nan 0.000 0.453 94 V N 0.684 120.394 119.914 -0.339 0.000 2.789 94 V HA 0.778 4.524 4.120 -0.623 0.000 0.311 94 V C -1.317 174.384 176.094 -0.656 0.000 1.073 94 V CA -0.725 61.336 62.300 -0.398 0.000 0.921 94 V CB 1.165 32.856 31.823 -0.220 0.000 1.009 94 V HN 1.146 nan 8.190 nan 0.000 0.426 95 C N 5.220 123.965 119.300 -0.926 0.000 2.396 95 C HA 0.767 4.853 4.460 -0.623 0.000 0.321 95 C C -0.125 174.433 174.990 -0.720 0.000 1.233 95 C CA -0.034 58.325 59.018 -1.098 0.000 1.440 95 C CB 0.623 27.016 27.740 -2.245 0.000 2.110 95 C HN 1.197 nan 8.230 nan 0.000 0.473 96 E N 5.121 125.029 120.200 -0.487 0.000 2.191 96 E HA 0.569 4.545 4.350 -0.623 0.000 0.278 96 E C -1.110 175.303 176.600 -0.311 0.000 0.972 96 E CA -0.489 55.714 56.400 -0.328 0.000 0.804 96 E CB 1.259 30.821 29.700 -0.231 0.000 1.110 96 E HN 0.755 nan 8.360 nan 0.000 0.394 97 Q N 1.933 121.595 119.800 -0.230 0.000 2.365 97 Q HA 0.414 4.380 4.340 -0.623 0.000 0.269 97 Q C -1.048 174.867 176.000 -0.141 0.000 1.061 97 Q CA -0.901 54.785 55.803 -0.195 0.000 0.816 97 Q CB 2.575 31.234 28.738 -0.132 0.000 1.325 97 Q HN 0.425 nan 8.270 nan 0.000 0.446 98 K N 2.165 122.482 120.400 -0.138 0.000 2.397 98 K HA 0.437 4.383 4.320 -0.623 0.000 0.253 98 K C -0.868 175.682 176.600 -0.084 0.000 0.932 98 K CA -0.650 55.578 56.287 -0.099 0.000 0.795 98 K CB 1.949 34.391 32.500 -0.096 0.000 1.159 98 K HN 0.402 nan 8.250 nan 0.000 0.424 99 L N 3.634 124.820 121.223 -0.061 0.000 2.483 99 L HA 0.032 3.998 4.340 -0.623 0.000 0.276 99 L C 1.460 178.303 176.870 -0.045 0.000 1.213 99 L CA -0.008 54.803 54.840 -0.048 0.000 0.843 99 L CB 0.289 42.328 42.059 -0.034 0.000 1.107 99 L HN 0.591 nan 8.230 nan 0.000 0.487 100 L N 1.656 122.855 121.223 -0.039 0.000 2.270 100 L HA 0.077 4.043 4.340 -0.623 0.000 0.210 100 L C 0.823 177.679 176.870 -0.024 0.000 1.104 100 L CA 0.884 55.704 54.840 -0.033 0.000 0.804 100 L CB -0.219 41.823 42.059 -0.028 0.000 0.937 100 L HN 0.562 nan 8.230 nan 0.000 0.450 101 K N -0.426 119.962 120.400 -0.021 0.000 2.498 101 K HA 0.483 4.429 4.320 -0.623 0.000 0.254 101 K C -0.221 176.369 176.600 -0.016 0.000 0.933 101 K CA 0.147 56.424 56.287 -0.016 0.000 0.806 101 K CB 2.050 34.543 32.500 -0.012 0.000 1.301 101 K HN 0.048 nan 8.250 nan 0.000 0.432 102 G N 2.260 111.051 108.800 -0.015 0.000 2.698 102 G HA2 -0.236 3.350 3.960 -0.623 0.000 0.233 102 G HA3 -0.236 3.350 3.960 -0.623 0.000 0.233 102 G C -1.010 173.880 174.900 -0.017 0.000 1.352 102 G CA -0.312 44.780 45.100 -0.015 0.000 0.879 102 G HN 0.622 nan 8.290 nan 0.000 0.567 103 E N -0.784 119.407 120.200 -0.016 0.000 2.263 103 E HA 0.697 4.673 4.350 -0.623 0.000 0.264 103 E C 0.421 177.011 176.600 -0.017 0.000 0.923 103 E CA -0.286 56.103 56.400 -0.017 0.000 0.802 103 E CB 1.959 31.649 29.700 -0.016 0.000 1.228 103 E HN 1.323 nan 8.360 nan 0.000 0.417 104 G N 0.957 109.746 108.800 -0.018 0.000 2.488 104 G HA2 0.394 3.980 3.960 -0.623 0.000 0.301 104 G HA3 0.394 3.980 3.960 -0.623 0.000 0.301 104 G C -2.785 172.105 174.900 -0.016 0.000 1.339 104 G CA -0.905 44.185 45.100 -0.016 0.000 0.803 104 G HN 0.344 nan 8.290 nan 0.000 0.482 105 P HA 0.221 nan 4.420 nan 0.000 0.268 105 P C -0.408 176.882 177.300 -0.016 0.000 1.208 105 P CA -0.173 62.919 63.100 -0.012 0.000 0.777 105 P CB 0.580 32.276 31.700 -0.007 0.000 0.875 106 K N 1.704 122.093 120.400 -0.019 0.000 2.316 106 K HA 0.267 4.213 4.320 -0.623 0.000 0.289 106 K C -0.298 176.288 176.600 -0.023 0.000 1.070 106 K CA -0.199 56.071 56.287 -0.028 0.000 0.928 106 K CB 0.064 32.545 32.500 -0.032 0.000 1.039 106 K HN 0.606 nan 8.250 nan 0.000 0.480 107 T N 0.215 114.752 114.554 -0.028 0.000 2.912 107 T HA 0.635 4.611 4.350 -0.623 0.000 0.288 107 T C -0.415 174.264 174.700 -0.036 0.000 1.030 107 T CA -0.796 61.299 62.100 -0.009 0.000 1.020 107 T CB 1.637 70.514 68.868 0.015 0.000 1.056 107 T HN 0.554 nan 8.240 nan 0.000 0.480 108 S N 0.730 116.423 115.700 -0.012 0.000 2.643 108 S HA 0.837 4.933 4.470 -0.623 0.000 0.270 108 S C -1.651 172.983 174.600 0.057 0.000 1.166 108 S CA -1.210 56.941 58.200 -0.082 0.000 0.815 108 S CB 1.466 64.589 63.200 -0.128 0.000 1.139 108 S HN 1.287 nan 8.310 nan 0.000 0.472 109 W N 0.084 121.329 121.300 -0.092 0.000 3.118 109 W HA 0.726 5.327 4.660 -0.098 0.000 0.328 109 W C -1.622 174.834 176.519 -0.106 0.000 1.239 109 W CA -0.552 56.740 57.345 -0.087 0.000 1.176 109 W CB 0.833 30.236 29.460 -0.095 0.000 1.433 109 W HN 1.117 nan 8.180 nan 0.000 0.562 110 T N -0.314 114.458 114.554 0.364 0.000 2.903 110 T HA 0.774 4.751 4.350 -0.623 0.000 0.299 110 T C -1.453 173.432 174.700 0.309 0.000 1.093 110 T CA -0.824 61.409 62.100 0.221 0.000 1.002 110 T CB 2.311 71.231 68.868 0.087 0.000 1.127 110 T HN 0.534 nan 8.240 nan 0.000 0.488 111 L N 1.940 123.311 121.223 0.246 0.000 2.408 111 L HA 0.730 4.696 4.340 -0.623 0.000 0.268 111 L C -0.477 176.586 176.870 0.321 0.000 0.986 111 L CA -0.778 54.182 54.840 0.200 0.000 0.820 111 L CB 2.083 44.191 42.059 0.081 0.000 1.303 111 L HN 0.971 nan 8.230 nan 0.000 0.411 112 E N 3.847 124.243 120.200 0.326 0.000 2.366 112 E HA 0.565 4.541 4.350 -0.623 0.000 0.278 112 E C -1.824 174.843 176.600 0.111 0.000 0.923 112 E CA -0.919 55.682 56.400 0.335 0.000 0.761 112 E CB 2.850 32.673 29.700 0.206 0.000 1.231 112 E HN 0.435 nan 8.360 nan 0.000 0.443 113 L N 2.528 123.713 121.223 -0.064 0.000 2.296 113 L HA 0.389 4.355 4.340 -0.623 0.000 0.286 113 L C 0.279 177.100 176.870 -0.081 0.000 1.023 113 L CA -0.577 54.117 54.840 -0.244 0.000 0.812 113 L CB 1.906 43.621 42.059 -0.574 0.000 1.223 113 L HN 0.831 nan 8.230 nan 0.000 0.421 114 T N -0.807 113.728 114.554 -0.032 0.000 2.874 114 T HA 0.116 4.092 4.350 -0.623 0.000 0.281 114 T C 0.851 175.554 174.700 0.005 0.000 0.994 114 T CA -0.515 61.587 62.100 0.003 0.000 1.015 114 T CB 1.207 70.089 68.868 0.023 0.000 1.028 114 T HN 0.572 nan 8.240 nan 0.000 0.523 115 N N 0.367 119.073 118.700 0.010 0.000 2.166 115 N HA -0.117 4.249 4.740 -0.623 0.000 0.186 115 N C 1.061 176.583 175.510 0.021 0.000 1.019 115 N CA 1.284 54.340 53.050 0.010 0.000 0.856 115 N CB -0.373 38.120 38.487 0.010 0.000 0.993 115 N HN 0.627 nan 8.380 nan 0.000 0.426 116 D N -0.701 119.717 120.400 0.029 0.000 2.371 116 D HA 0.099 4.365 4.640 -0.623 0.000 0.234 116 D C 0.887 177.225 176.300 0.063 0.000 1.049 116 D CA 0.875 54.898 54.000 0.039 0.000 0.907 116 D CB -0.561 40.262 40.800 0.038 0.000 0.891 116 D HN 0.434 nan 8.370 nan 0.000 0.531 117 G N 1.100 109.946 108.800 0.077 0.000 2.147 117 G HA2 -0.311 3.275 3.960 -0.623 0.000 0.244 117 G HA3 -0.311 3.275 3.960 -0.623 0.000 0.244 117 G C -0.021 175.038 174.900 0.265 0.000 1.005 117 G CA -0.035 45.154 45.100 0.148 0.000 0.713 117 G HN 0.367 nan 8.290 nan 0.000 0.515 118 E N -1.011 119.293 120.200 0.173 0.000 2.319 118 E HA 0.643 4.619 4.350 -0.623 0.000 0.268 118 E C -0.037 176.586 176.600 0.038 0.000 1.050 118 E CA -0.855 55.655 56.400 0.183 0.000 0.878 118 E CB 1.664 31.427 29.700 0.104 0.000 1.066 118 E HN 0.227 nan 8.360 nan 0.000 0.406 119 L N 3.285 124.454 121.223 -0.091 0.000 2.287 119 L HA 0.438 4.404 4.340 -0.623 0.000 0.287 119 L C -1.387 175.463 176.870 -0.034 0.000 1.022 119 L CA -0.101 54.536 54.840 -0.338 0.000 0.814 119 L CB 0.726 42.147 42.059 -1.064 0.000 1.217 119 L HN 0.482 nan 8.230 nan 0.000 0.420 120 I N 4.611 125.182 120.570 0.002 0.000 2.354 120 I HA 0.412 4.208 4.170 -0.623 0.000 0.292 120 I C -0.218 175.947 176.117 0.081 0.000 0.989 120 I CA -0.453 60.883 61.300 0.061 0.000 1.188 120 I CB 1.682 39.713 38.000 0.052 0.000 1.342 120 I HN 0.625 nan 8.210 nan 0.000 0.457 121 E N 5.418 125.683 120.200 0.107 0.000 2.183 121 E HA 0.513 4.489 4.350 -0.623 0.000 0.271 121 E C -1.018 175.628 176.600 0.077 0.000 0.919 121 E CA -0.557 55.898 56.400 0.091 0.000 0.781 121 E CB 1.733 31.500 29.700 0.112 0.000 1.140 121 E HN 0.671 nan 8.360 nan 0.000 0.402 122 T N 1.621 116.233 114.554 0.098 0.000 2.908 122 T HA 0.679 4.655 4.350 -0.623 0.000 0.290 122 T C -0.188 174.585 174.700 0.122 0.000 1.034 122 T CA -0.883 61.270 62.100 0.088 0.000 1.010 122 T CB 1.203 70.117 68.868 0.076 0.000 1.068 122 T HN 0.466 nan 8.240 nan 0.000 0.481 123 M N 1.843 121.507 119.600 0.106 0.000 2.386 123 M HA 0.497 4.603 4.480 -0.623 0.000 0.293 123 M C -1.033 175.330 176.300 0.104 0.000 1.120 123 M CA -0.566 54.815 55.300 0.134 0.000 0.909 123 M CB 2.999 35.675 32.600 0.128 0.000 1.661 123 M HN 0.751 nan 8.290 nan 0.000 0.452 124 T N 1.714 116.322 114.554 0.090 0.000 2.893 124 T HA 0.811 4.788 4.350 -0.623 0.000 0.293 124 T C -1.201 173.526 174.700 0.045 0.000 1.027 124 T CA -0.751 61.383 62.100 0.056 0.000 0.988 124 T CB 1.868 70.756 68.868 0.032 0.000 1.043 124 T HN 0.697 nan 8.240 nan 0.000 0.461 125 A N 3.027 125.867 122.820 0.034 0.000 2.411 125 A HA 0.685 4.631 4.320 -0.623 0.000 0.285 125 A C 0.198 177.787 177.584 0.009 0.000 1.129 125 A CA -0.576 51.473 52.037 0.019 0.000 0.736 125 A CB 0.348 19.361 19.000 0.022 0.000 1.186 125 A HN 0.822 nan 8.150 nan 0.000 0.445 126 D N 1.333 121.733 120.400 -0.000 0.000 4.134 126 D HA -0.243 4.023 4.640 -0.623 0.000 0.141 126 D C 0.478 176.778 176.300 -0.000 0.000 0.779 126 D CA 2.363 56.360 54.000 -0.004 0.000 1.126 126 D CB -0.586 40.211 40.800 -0.005 0.000 0.523 126 D HN 0.771 nan 8.370 nan 0.000 0.513 127 D N 0.925 121.326 120.400 0.002 0.000 2.363 127 D HA 0.171 4.437 4.640 -0.623 0.000 0.214 127 D C 0.369 176.675 176.300 0.009 0.000 1.093 127 D CA 0.054 54.057 54.000 0.004 0.000 0.837 127 D CB 0.075 40.875 40.800 0.001 0.000 0.948 127 D HN 0.207 nan 8.370 nan 0.000 0.507 128 V N 1.041 120.964 119.914 0.014 0.000 2.435 128 V HA 0.398 4.144 4.120 -0.623 0.000 0.290 128 V C -0.004 176.110 176.094 0.033 0.000 1.030 128 V CA -0.876 61.437 62.300 0.021 0.000 0.881 128 V CB 2.031 33.865 31.823 0.018 0.000 0.983 128 V HN -0.078 nan 8.190 nan 0.000 0.445 129 V N 4.015 123.952 119.914 0.038 0.000 2.540 129 V HA 0.432 4.178 4.120 -0.623 0.000 0.302 129 V C -0.209 175.922 176.094 0.062 0.000 1.035 129 V CA -0.533 61.796 62.300 0.048 0.000 0.873 129 V CB 1.835 33.681 31.823 0.038 0.000 0.992 129 V HN 1.034 nan 8.190 nan 0.000 0.428 130 C N 4.218 123.568 119.300 0.082 0.000 2.382 130 C HA 0.821 4.907 4.460 -0.623 0.000 0.327 130 C C 0.352 175.377 174.990 0.059 0.000 1.250 130 C CA 0.086 59.162 59.018 0.096 0.000 1.707 130 C CB 0.742 28.587 27.740 0.175 0.000 2.272 130 C HN 0.964 nan 8.230 nan 0.000 0.506 131 T N 5.616 120.191 114.554 0.035 0.000 2.824 131 T HA 0.496 4.472 4.350 -0.623 0.000 0.282 131 T C -0.895 173.784 174.700 -0.036 0.000 0.993 131 T CA -0.454 61.653 62.100 0.011 0.000 0.967 131 T CB 1.117 69.995 68.868 0.015 0.000 0.960 131 T HN 0.745 nan 8.240 nan 0.000 0.441 132 K N 1.695 122.059 120.400 -0.060 0.000 2.375 132 K HA 0.812 4.758 4.320 -0.623 0.000 0.249 132 K C -1.285 175.219 176.600 -0.161 0.000 0.942 132 K CA -0.938 55.243 56.287 -0.178 0.000 0.806 132 K CB 2.527 34.861 32.500 -0.277 0.000 1.227 132 K HN 0.264 nan 8.250 nan 0.000 0.430 133 V N 2.377 122.118 119.914 -0.287 0.000 2.735 133 V HA 0.482 4.228 4.120 -0.623 0.000 0.310 133 V C -1.399 174.534 176.094 -0.268 0.000 1.061 133 V CA -0.919 61.296 62.300 -0.142 0.000 0.913 133 V CB 1.172 32.962 31.823 -0.056 0.000 1.005 133 V HN 0.625 nan 8.190 nan 0.000 0.428 134 Y N 2.229 122.538 120.300 0.015 0.000 2.570 134 Y HA 0.826 4.993 4.550 -0.638 0.000 0.345 134 Y C 0.006 176.087 175.900 0.302 0.000 1.014 134 Y CA -1.122 57.059 58.100 0.136 0.000 1.063 134 Y CB 2.240 40.782 38.460 0.136 0.000 1.272 134 Y HN 0.546 nan 8.280 nan 0.000 0.477 135 V N -1.187 119.055 119.914 0.546 0.000 2.962 135 V HA 0.675 4.421 4.120 -0.623 0.000 0.313 135 V C -0.585 175.675 176.094 0.278 0.000 1.099 135 V CA -1.543 61.032 62.300 0.459 0.000 0.971 135 V CB 2.004 33.950 31.823 0.205 0.000 1.028 135 V HN 0.767 nan 8.190 nan 0.000 0.430 136 R N 1.446 121.874 120.500 -0.120 0.000 2.490 136 R HA 0.353 4.319 4.340 -0.623 0.000 0.280 136 R C 0.219 176.382 176.300 -0.228 0.000 1.077 136 R CA -0.256 55.531 56.100 -0.522 0.000 1.065 136 R CB 1.180 31.065 30.300 -0.693 0.000 1.003 136 R HN 0.957 nan 8.270 nan 0.000 0.470 137 E N 0.000 120.066 120.200 -0.223 0.000 2.725 137 E HA 0.000 3.976 4.350 -0.623 0.000 0.291 137 E CA 0.000 56.325 56.400 -0.125 0.000 0.976 137 E CB 0.000 29.647 29.700 -0.089 0.000 0.812 137 E HN 0.000 nan 8.360 nan 0.000 0.440