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 2duh_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKGEELFTGV VPILVELDGD VNGHKFSVSG EGEGDATYGK LTLKFICTTG DATA SEQUENCE KLPVPWPTLV TTFXXXVQCF SRYPDHMKRH DFFKSAMPEG YVQERTIFFK DATA SEQUENCE DDGNYKTRAE VKFEGDTLVN RIELKGIDFK EDGNILGHKL EYNYNSNNVY DATA SEQUENCE IMADKQKNGI KVNFKIRHNI EDGSVQLADH YQQNTPIGDG PVLLPDNHYL DATA SEQUENCE STQSALSKDP NEKRDHMVLL EFVTAAGI 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.582 174.600 -0.030 0.000 1.055 2 S CA 0.000 58.169 58.200 -0.052 0.000 1.107 2 S CB 0.000 63.158 63.200 -0.070 0.000 0.593 3 K N 0.693 121.076 120.400 -0.028 0.000 2.103 3 K HA 0.162 4.481 4.320 -0.003 0.000 0.207 3 K C 2.254 178.847 176.600 -0.011 0.000 1.048 3 K CA 2.274 58.547 56.287 -0.024 0.000 0.930 3 K CB -1.641 30.842 32.500 -0.029 0.000 0.716 3 K HN 1.336 nan 8.250 nan 0.000 0.444 4 G N 1.288 110.093 108.800 0.008 0.000 2.432 4 G HA2 -0.290 3.668 3.960 -0.003 0.000 0.219 4 G HA3 -0.290 3.668 3.960 -0.003 0.000 0.219 4 G C 1.601 176.603 174.900 0.171 0.000 1.135 4 G CA 1.210 46.356 45.100 0.077 0.000 0.767 4 G HN 0.821 nan 8.290 nan 0.000 0.550 5 E N 0.694 120.951 120.200 0.096 0.000 2.209 5 E HA -0.099 4.249 4.350 -0.003 0.000 0.196 5 E C 2.188 178.880 176.600 0.154 0.000 0.993 5 E CA 1.613 58.090 56.400 0.127 0.000 0.819 5 E CB -0.315 29.395 29.700 0.017 0.000 0.745 5 E HN 0.456 nan 8.360 nan 0.000 0.477 6 E N 1.533 121.770 120.200 0.063 0.000 2.268 6 E HA -0.053 4.296 4.350 -0.003 0.000 0.195 6 E C 1.995 178.578 176.600 -0.027 0.000 0.995 6 E CA 1.159 57.568 56.400 0.015 0.000 0.836 6 E CB -0.836 28.848 29.700 -0.026 0.000 0.763 6 E HN 0.444 nan 8.360 nan 0.000 0.491 7 L N -1.573 119.603 121.223 -0.077 0.000 2.551 7 L HA 0.133 4.472 4.340 -0.003 0.000 0.228 7 L C 1.137 177.749 176.870 -0.429 0.000 1.153 7 L CA 0.549 55.174 54.840 -0.358 0.000 0.851 7 L CB 0.036 41.695 42.059 -0.667 0.000 0.959 7 L HN 0.285 nan 8.230 nan 0.000 0.451 8 F N -1.613 118.349 119.950 0.021 0.000 2.683 8 F HA 0.063 4.589 4.527 -0.002 0.000 0.306 8 F C 2.147 177.981 175.800 0.057 0.000 1.102 8 F CA 0.089 58.125 58.000 0.061 0.000 1.244 8 F CB -0.088 38.908 39.000 -0.006 0.000 1.029 8 F HN -0.023 nan 8.300 nan 0.000 0.545 9 T N -2.718 111.916 114.554 0.134 0.000 3.035 9 T HA 0.238 4.586 4.350 -0.003 0.000 0.268 9 T C 1.226 175.978 174.700 0.087 0.000 1.109 9 T CA 0.789 62.942 62.100 0.088 0.000 1.119 9 T CB -0.165 68.730 68.868 0.044 0.000 0.900 9 T HN 0.187 nan 8.240 nan 0.000 0.503 10 G N 0.472 109.333 108.800 0.100 0.000 3.075 10 G HA2 0.565 4.523 3.960 -0.003 0.000 0.253 10 G HA3 0.565 4.523 3.960 -0.003 0.000 0.253 10 G C -1.084 173.911 174.900 0.158 0.000 1.353 10 G CA -0.791 44.376 45.100 0.111 0.000 1.051 10 G HN 0.206 nan 8.290 nan 0.000 0.553 11 V N 0.245 120.239 119.914 0.133 0.000 2.508 11 V HA 0.345 4.463 4.120 -0.003 0.000 0.281 11 V C -0.070 176.098 176.094 0.124 0.000 1.041 11 V CA -0.214 62.164 62.300 0.130 0.000 1.016 11 V CB 0.978 32.851 31.823 0.083 0.000 0.984 11 V HN 0.361 nan 8.190 nan 0.000 0.478 12 V N 7.930 127.946 119.914 0.171 0.000 2.448 12 V HA 0.396 4.514 4.120 -0.003 0.000 0.295 12 V C -2.273 173.874 176.094 0.088 0.000 1.025 12 V CA -2.021 60.394 62.300 0.191 0.000 0.859 12 V CB 2.017 34.078 31.823 0.397 0.000 0.988 12 V HN 0.732 nan 8.190 nan 0.000 0.431 13 P HA 0.354 nan 4.420 nan 0.000 0.271 13 P C -0.803 176.485 177.300 -0.019 0.000 1.218 13 P CA 0.123 63.216 63.100 -0.011 0.000 0.780 13 P CB 0.672 32.371 31.700 -0.000 0.000 0.901 14 I N 2.438 122.955 120.570 -0.089 0.000 2.545 14 I HA 0.417 4.586 4.170 -0.003 0.000 0.292 14 I C -0.228 175.834 176.117 -0.093 0.000 1.040 14 I CA -0.831 60.417 61.300 -0.087 0.000 1.068 14 I CB 1.704 39.606 38.000 -0.163 0.000 1.251 14 I HN 0.044 nan 8.210 nan 0.000 0.424 15 L N 6.048 127.237 121.223 -0.057 0.000 2.386 15 L HA 0.691 5.030 4.340 -0.003 0.000 0.271 15 L C -1.009 175.855 176.870 -0.010 0.000 0.993 15 L CA -0.964 53.844 54.840 -0.054 0.000 0.819 15 L CB 2.341 44.380 42.059 -0.034 0.000 1.294 15 L HN 0.236 nan 8.230 nan 0.000 0.414 16 V N 1.978 121.893 119.914 0.000 0.000 2.531 16 V HA 0.500 4.619 4.120 -0.003 0.000 0.301 16 V C -0.633 175.517 176.094 0.092 0.000 1.034 16 V CA -0.631 61.726 62.300 0.095 0.000 0.865 16 V CB 2.067 34.020 31.823 0.217 0.000 0.995 16 V HN 0.627 nan 8.190 nan 0.000 0.424 17 E N 4.364 124.630 120.200 0.111 0.000 2.241 17 E HA 0.542 4.891 4.350 -0.003 0.000 0.263 17 E C -1.323 175.354 176.600 0.128 0.000 0.882 17 E CA -0.434 56.026 56.400 0.101 0.000 0.769 17 E CB 3.063 32.798 29.700 0.058 0.000 1.185 17 E HN 0.636 nan 8.360 nan 0.000 0.415 18 L N 2.445 123.759 121.223 0.151 0.000 2.386 18 L HA 0.529 4.867 4.340 -0.003 0.000 0.271 18 L C -1.248 175.626 176.870 0.007 0.000 0.993 18 L CA -0.599 54.316 54.840 0.126 0.000 0.819 18 L CB 1.607 43.839 42.059 0.288 0.000 1.294 18 L HN 0.201 nan 8.230 nan 0.000 0.414 19 D N 3.461 123.809 120.400 -0.087 0.000 2.278 19 D HA 0.699 5.337 4.640 -0.003 0.000 0.245 19 D C -0.395 175.673 176.300 -0.387 0.000 1.052 19 D CA -0.020 53.855 54.000 -0.208 0.000 0.834 19 D CB 2.218 42.940 40.800 -0.130 0.000 1.194 19 D HN 0.760 nan 8.370 nan 0.000 0.481 20 G N 0.436 108.780 108.800 -0.761 0.000 2.612 20 G HA2 0.498 4.456 3.960 -0.003 0.000 0.298 20 G HA3 0.498 4.456 3.960 -0.003 0.000 0.298 20 G C -1.576 172.880 174.900 -0.741 0.000 1.336 20 G CA -0.536 43.955 45.100 -1.015 0.000 0.953 20 G HN 0.293 nan 8.290 nan 0.000 0.482 21 D N 0.530 120.736 120.400 -0.322 0.000 2.602 21 D HA 0.388 5.026 4.640 -0.003 0.000 0.245 21 D C -1.255 175.088 176.300 0.072 0.000 1.325 21 D CA -0.267 53.698 54.000 -0.058 0.000 0.952 21 D CB 1.926 42.696 40.800 -0.050 0.000 1.317 21 D HN 0.186 nan 8.370 nan 0.000 0.577 22 V N 4.639 124.675 119.914 0.202 0.000 2.350 22 V HA 0.301 4.420 4.120 -0.003 0.000 0.285 22 V C 0.224 176.448 176.094 0.217 0.000 1.014 22 V CA -0.798 61.605 62.300 0.171 0.000 0.831 22 V CB 1.048 32.882 31.823 0.019 0.000 1.000 22 V HN 0.671 nan 8.190 nan 0.000 0.433 23 N N 4.195 123.030 118.700 0.226 0.000 2.721 23 N HA -0.219 4.519 4.740 -0.003 0.000 0.249 23 N C 1.194 176.748 175.510 0.073 0.000 1.072 23 N CA 1.768 54.935 53.050 0.195 0.000 0.710 23 N CB -1.034 37.610 38.487 0.261 0.000 0.993 23 N HN 1.430 nan 8.380 nan 0.000 0.547 24 G N -1.870 106.953 108.800 0.038 0.000 2.179 24 G HA2 -0.342 3.616 3.960 -0.003 0.000 0.260 24 G HA3 -0.342 3.616 3.960 -0.003 0.000 0.260 24 G C -0.229 174.609 174.900 -0.103 0.000 0.977 24 G CA 0.376 45.444 45.100 -0.054 0.000 0.641 24 G HN 0.684 nan 8.290 nan 0.000 0.533 25 H N 1.538 120.642 119.070 0.058 0.000 2.934 25 H HA 0.315 4.870 4.556 -0.003 0.000 0.273 25 H C 0.521 175.951 175.328 0.170 0.000 1.121 25 H CA 0.318 56.415 56.048 0.082 0.000 1.451 25 H CB 0.494 30.278 29.762 0.037 0.000 1.469 25 H HN 0.346 nan 8.280 nan 0.000 0.476 26 K N 3.953 124.473 120.400 0.200 0.000 2.172 26 K HA 0.381 4.700 4.320 -0.003 0.000 0.276 26 K C -0.473 176.265 176.600 0.231 0.000 1.013 26 K CA -0.424 55.935 56.287 0.120 0.000 0.913 26 K CB 1.074 33.588 32.500 0.024 0.000 1.055 26 K HN 0.390 nan 8.250 nan 0.000 0.461 27 F N -2.194 117.747 119.950 -0.015 0.000 2.693 27 F HA 0.583 5.108 4.527 -0.003 0.000 0.309 27 F C -1.108 174.689 175.800 -0.004 0.000 1.129 27 F CA -1.002 56.987 58.000 -0.017 0.000 0.948 27 F CB 1.358 40.325 39.000 -0.054 0.000 1.315 27 F HN 0.241 nan 8.300 nan 0.000 0.447 28 S N 0.877 116.667 115.700 0.150 0.000 2.548 28 S HA 0.857 5.326 4.470 -0.003 0.000 0.286 28 S C -1.401 173.336 174.600 0.228 0.000 1.098 28 S CA -0.777 57.478 58.200 0.091 0.000 0.930 28 S CB 2.155 65.387 63.200 0.053 0.000 1.070 28 S HN 0.647 nan 8.310 nan 0.000 0.480 29 V N 1.724 121.779 119.914 0.235 0.000 2.709 29 V HA 0.729 4.847 4.120 -0.003 0.000 0.308 29 V C -0.382 175.829 176.094 0.196 0.000 1.062 29 V CA -0.618 61.856 62.300 0.290 0.000 0.901 29 V CB 2.071 34.151 31.823 0.429 0.000 1.003 29 V HN 0.823 nan 8.190 nan 0.000 0.425 30 S N 2.505 118.303 115.700 0.164 0.000 2.473 30 S HA 0.863 5.331 4.470 -0.003 0.000 0.307 30 S C -0.164 174.453 174.600 0.028 0.000 1.094 30 S CA 0.013 58.262 58.200 0.082 0.000 1.070 30 S CB 1.372 64.600 63.200 0.047 0.000 1.019 30 S HN 1.207 nan 8.310 nan 0.000 0.480 31 G N 2.697 111.459 108.800 -0.063 0.000 2.519 31 G HA2 0.700 4.659 3.960 -0.003 0.000 0.307 31 G HA3 0.700 4.659 3.960 -0.003 0.000 0.307 31 G C -1.650 173.050 174.900 -0.334 0.000 1.266 31 G CA -0.683 44.190 45.100 -0.380 0.000 0.970 31 G HN 0.667 nan 8.290 nan 0.000 0.481 32 E N -0.508 119.439 120.200 -0.422 0.000 2.356 32 E HA 0.687 5.035 4.350 -0.003 0.000 0.275 32 E C -0.050 176.360 176.600 -0.317 0.000 0.904 32 E CA -0.735 55.494 56.400 -0.285 0.000 0.757 32 E CB 2.691 32.277 29.700 -0.191 0.000 1.232 32 E HN 0.951 nan 8.360 nan 0.000 0.442 33 G N 1.396 110.050 108.800 -0.244 0.000 2.441 33 G HA2 0.343 4.302 3.960 -0.003 0.000 0.225 33 G HA3 0.343 4.302 3.960 -0.003 0.000 0.225 33 G C -1.655 173.125 174.900 -0.200 0.000 1.200 33 G CA -0.521 44.441 45.100 -0.231 0.000 0.947 33 G HN 0.599 nan 8.290 nan 0.000 0.484 34 E N -1.297 118.767 120.200 -0.228 0.000 2.412 34 E HA 0.608 4.957 4.350 -0.003 0.000 0.279 34 E C -0.601 175.784 176.600 -0.359 0.000 0.984 34 E CA -0.858 55.403 56.400 -0.233 0.000 0.788 34 E CB 1.766 31.391 29.700 -0.125 0.000 1.277 34 E HN 1.237 nan 8.360 nan 0.000 0.455 35 G N 0.395 108.908 108.800 -0.479 0.000 2.524 35 G HA2 0.486 4.444 3.960 -0.003 0.000 0.310 35 G HA3 0.486 4.444 3.960 -0.003 0.000 0.310 35 G C -1.516 173.365 174.900 -0.031 0.000 1.279 35 G CA -0.458 44.240 45.100 -0.669 0.000 0.974 35 G HN 0.427 nan 8.290 nan 0.000 0.484 36 D N 1.167 121.655 120.400 0.147 0.000 2.363 36 D HA 0.440 5.079 4.640 -0.003 0.000 0.258 36 D C 1.144 177.645 176.300 0.335 0.000 1.259 36 D CA -0.133 54.046 54.000 0.299 0.000 0.921 36 D CB 1.254 42.235 40.800 0.303 0.000 1.201 36 D HN 0.368 nan 8.370 nan 0.000 0.524 37 A N 1.929 124.998 122.820 0.416 0.000 2.070 37 A HA -0.117 4.201 4.320 -0.003 0.000 0.220 37 A C 1.974 179.613 177.584 0.093 0.000 1.159 37 A CA 1.467 53.672 52.037 0.280 0.000 0.656 37 A CB -0.318 18.807 19.000 0.209 0.000 0.800 37 A HN 0.510 nan 8.150 nan 0.000 0.453 38 T N -1.124 113.406 114.554 -0.040 0.000 2.803 38 T HA -0.165 4.184 4.350 -0.003 0.000 0.269 38 T C 0.897 175.272 174.700 -0.541 0.000 1.052 38 T CA 1.809 63.686 62.100 -0.372 0.000 1.136 38 T CB -0.398 68.082 68.868 -0.647 0.000 0.864 38 T HN 0.698 nan 8.240 nan 0.000 0.467 39 Y N -0.373 120.017 120.300 0.149 0.000 2.531 39 Y HA 0.474 5.023 4.550 -0.003 0.000 0.249 39 Y C 1.649 177.673 175.900 0.206 0.000 1.168 39 Y CA -0.788 57.409 58.100 0.162 0.000 1.226 39 Y CB -0.056 38.510 38.460 0.177 0.000 1.177 39 Y HN 0.193 nan 8.280 nan 0.000 0.527 40 G N 1.380 110.325 108.800 0.241 0.000 2.249 40 G HA2 -0.348 3.611 3.960 -0.003 0.000 0.273 40 G HA3 -0.348 3.611 3.960 -0.003 0.000 0.273 40 G C 0.143 175.153 174.900 0.183 0.000 1.036 40 G CA 0.525 45.749 45.100 0.207 0.000 0.824 40 G HN 0.376 nan 8.290 nan 0.000 0.504 41 K N -0.318 120.175 120.400 0.155 0.000 2.221 41 K HA 0.783 5.101 4.320 -0.003 0.000 0.258 41 K C -0.158 176.332 176.600 -0.183 0.000 0.944 41 K CA -0.977 55.251 56.287 -0.100 0.000 0.823 41 K CB 0.806 33.351 32.500 0.075 0.000 1.113 41 K HN 0.156 nan 8.250 nan 0.000 0.431 42 L N 2.826 123.841 121.223 -0.346 0.000 2.408 42 L HA 0.500 4.838 4.340 -0.003 0.000 0.268 42 L C -0.749 175.940 176.870 -0.303 0.000 0.986 42 L CA -0.898 53.752 54.840 -0.317 0.000 0.820 42 L CB 2.379 44.292 42.059 -0.242 0.000 1.303 42 L HN 0.821 nan 8.230 nan 0.000 0.411 43 T N 1.020 115.422 114.554 -0.254 0.000 2.928 43 T HA 0.807 5.155 4.350 -0.003 0.000 0.296 43 T C -0.891 173.674 174.700 -0.224 0.000 1.000 43 T CA -0.635 61.342 62.100 -0.204 0.000 0.989 43 T CB 1.401 70.172 68.868 -0.162 0.000 1.005 43 T HN 0.371 nan 8.240 nan 0.000 0.442 44 L N 1.713 122.796 121.223 -0.234 0.000 2.424 44 L HA 0.687 5.026 4.340 -0.003 0.000 0.258 44 L C -0.668 175.940 176.870 -0.436 0.000 0.995 44 L CA -1.053 53.544 54.840 -0.404 0.000 0.821 44 L CB 2.843 44.578 42.059 -0.540 0.000 1.383 44 L HN 0.690 nan 8.230 nan 0.000 0.410 45 K N 1.650 121.721 120.400 -0.548 0.000 2.376 45 K HA 0.645 4.964 4.320 -0.003 0.000 0.257 45 K C -1.802 174.430 176.600 -0.612 0.000 0.939 45 K CA -0.390 55.647 56.287 -0.416 0.000 0.809 45 K CB 1.185 33.554 32.500 -0.218 0.000 1.121 45 K HN 0.329 nan 8.250 nan 0.000 0.425 46 F N 4.568 124.389 119.950 -0.215 0.000 2.469 46 F HA 0.513 5.039 4.527 -0.002 0.000 0.332 46 F C 0.147 175.881 175.800 -0.109 0.000 1.103 46 F CA -0.927 56.938 58.000 -0.225 0.000 0.979 46 F CB 1.380 40.172 39.000 -0.345 0.000 1.137 46 F HN 0.169 nan 8.300 nan 0.000 0.463 47 I N 2.444 123.153 120.570 0.232 0.000 2.498 47 I HA 0.159 4.327 4.170 -0.003 0.000 0.290 47 I C -0.783 175.579 176.117 0.408 0.000 1.032 47 I CA -0.638 60.834 61.300 0.286 0.000 1.073 47 I CB 1.866 39.947 38.000 0.134 0.000 1.251 47 I HN 0.609 nan 8.210 nan 0.000 0.426 48 C N 5.996 125.604 119.300 0.514 0.000 2.555 48 C HA 0.231 4.689 4.460 -0.003 0.000 0.385 48 C C 1.751 176.874 174.990 0.222 0.000 1.296 48 C CA -0.089 59.140 59.018 0.352 0.000 1.757 48 C CB -0.656 27.240 27.740 0.261 0.000 2.445 48 C HN 0.950 nan 8.230 nan 0.000 0.571 49 T N 0.628 115.290 114.554 0.179 0.000 3.107 49 T HA 0.002 4.351 4.350 -0.003 0.000 0.249 49 T C 1.106 175.867 174.700 0.101 0.000 1.096 49 T CA 0.879 63.052 62.100 0.122 0.000 1.012 49 T CB -0.321 68.605 68.868 0.097 0.000 0.977 49 T HN 0.832 nan 8.240 nan 0.000 0.527 50 T N -2.116 112.508 114.554 0.117 0.000 3.054 50 T HA 0.630 4.979 4.350 -0.003 0.000 0.255 50 T C 1.256 176.006 174.700 0.084 0.000 1.035 50 T CA 0.123 62.282 62.100 0.098 0.000 0.941 50 T CB 0.298 69.238 68.868 0.119 0.000 1.026 50 T HN 0.801 nan 8.240 nan 0.000 0.533 51 G N 2.152 111.002 108.800 0.085 0.000 2.348 51 G HA2 0.032 3.991 3.960 -0.003 0.000 0.199 51 G HA3 0.032 3.991 3.960 -0.003 0.000 0.199 51 G C -1.204 173.729 174.900 0.054 0.000 1.235 51 G CA -0.449 44.689 45.100 0.062 0.000 1.264 51 G HN 0.612 nan 8.290 nan 0.000 0.543 52 K N 1.267 121.675 120.400 0.013 0.000 2.322 52 K HA 0.540 4.858 4.320 -0.003 0.000 0.283 52 K C -0.200 176.333 176.600 -0.112 0.000 1.042 52 K CA -0.605 55.661 56.287 -0.035 0.000 0.958 52 K CB 1.550 34.010 32.500 -0.066 0.000 0.984 52 K HN 0.888 nan 8.250 nan 0.000 0.473 53 L N 6.264 127.363 121.223 -0.206 0.000 2.462 53 L HA 0.122 4.460 4.340 -0.003 0.000 0.272 53 L C -1.596 175.021 176.870 -0.422 0.000 1.166 53 L CA -1.022 53.538 54.840 -0.466 0.000 0.880 53 L CB 0.571 42.123 42.059 -0.845 0.000 1.142 53 L HN 0.626 nan 8.230 nan 0.000 0.473 54 P HA 0.023 nan 4.420 nan 0.000 0.249 54 P C -0.465 176.498 177.300 -0.562 0.000 1.229 54 P CA 0.387 63.232 63.100 -0.424 0.000 0.788 54 P CB 0.089 31.515 31.700 -0.455 0.000 1.072 55 V N -4.945 114.588 119.914 -0.635 0.000 3.102 55 V HA 0.716 4.834 4.120 -0.003 0.000 0.312 55 V C -3.205 172.624 176.094 -0.442 0.000 1.135 55 V CA -3.396 58.515 62.300 -0.648 0.000 1.022 55 V CB 1.465 32.934 31.823 -0.591 0.000 1.056 55 V HN -0.343 nan 8.190 nan 0.000 0.436 56 P HA 0.207 nan 4.420 nan 0.000 0.271 56 P C -0.113 177.144 177.300 -0.071 0.000 1.216 56 P CA 0.198 63.245 63.100 -0.089 0.000 0.771 56 P CB 0.378 32.039 31.700 -0.066 0.000 0.864 57 W N 4.486 125.834 121.300 0.080 0.000 2.305 57 W HA -0.166 4.492 4.660 -0.003 0.000 0.308 57 W C -0.653 175.913 176.519 0.078 0.000 1.226 57 W CA 1.580 58.996 57.345 0.118 0.000 1.253 57 W CB -2.519 27.103 29.460 0.269 0.000 1.146 57 W HN 0.545 nan 8.180 nan 0.000 0.507 58 P HA -0.186 nan 4.420 nan 0.000 0.219 58 P C 1.582 179.042 177.300 0.266 0.000 1.146 58 P CA 2.698 65.972 63.100 0.291 0.000 0.808 58 P CB -0.534 31.329 31.700 0.272 0.000 0.779 59 T N -3.892 110.679 114.554 0.029 0.000 3.072 59 T HA -0.013 4.336 4.350 -0.003 0.000 0.266 59 T C 1.403 176.291 174.700 0.314 0.000 1.127 59 T CA 0.814 63.003 62.100 0.148 0.000 1.107 59 T CB -0.882 68.002 68.868 0.027 0.000 0.910 59 T HN 0.087 nan 8.240 nan 0.000 0.513 60 L N 0.125 121.385 121.223 0.061 0.000 2.664 60 L HA 0.281 4.620 4.340 -0.003 0.000 0.233 60 L C 2.365 178.971 176.870 -0.441 0.000 1.113 60 L CA -0.147 54.499 54.840 -0.324 0.000 0.896 60 L CB 0.070 41.681 42.059 -0.747 0.000 1.163 60 L HN 0.101 nan 8.230 nan 0.000 0.497 61 V N 0.618 120.491 119.914 -0.069 0.000 2.255 61 V HA -0.329 3.789 4.120 -0.003 0.000 0.247 61 V C 2.783 178.880 176.094 0.004 0.000 1.051 61 V CA 2.806 65.061 62.300 -0.074 0.000 1.018 61 V CB -0.913 30.711 31.823 -0.331 0.000 0.641 61 V HN 0.678 nan 8.190 nan 0.000 0.445 62 T N -3.283 111.369 114.554 0.163 0.000 2.881 62 T HA -0.194 4.155 4.350 -0.003 0.000 0.270 62 T C 1.732 176.554 174.700 0.205 0.000 1.068 62 T CA 1.919 64.165 62.100 0.245 0.000 1.131 62 T CB -0.618 68.523 68.868 0.455 0.000 0.871 62 T HN 0.462 nan 8.240 nan 0.000 0.479 63 T N 1.399 116.009 114.554 0.093 0.000 2.812 63 T HA 0.195 4.543 4.350 -0.003 0.000 0.264 63 T C 0.499 175.267 174.700 0.113 0.000 1.042 63 T CA 0.437 62.567 62.100 0.050 0.000 1.140 63 T CB -0.388 68.418 68.868 -0.103 0.000 0.870 63 T HN 0.282 nan 8.240 nan 0.000 0.445 69 Q N 0.343 120.082 119.800 -0.101 0.000 2.515 69 Q HA -0.028 4.310 4.340 -0.003 0.000 0.212 69 Q C 2.091 177.756 176.000 -0.558 0.000 0.970 69 Q CA 1.448 56.955 55.803 -0.493 0.000 0.941 69 Q CB 0.071 28.135 28.738 -1.123 0.000 0.998 69 Q HN 1.116 nan 8.270 nan 0.000 0.518 70 C N -1.232 117.886 119.300 -0.302 0.000 2.409 70 C HA -0.056 4.402 4.460 -0.003 0.000 0.288 70 C C 1.641 176.197 174.990 -0.722 0.000 1.395 70 C CA -0.117 58.616 59.018 -0.475 0.000 1.792 70 C CB -1.422 25.973 27.740 -0.575 0.000 1.847 70 C HN 0.277 nan 8.230 nan 0.000 0.534 71 F N 2.036 121.888 119.950 -0.163 0.000 2.797 71 F HA 0.199 4.725 4.527 -0.002 0.000 0.302 71 F C 1.582 177.360 175.800 -0.036 0.000 1.130 71 F CA -0.005 57.959 58.000 -0.060 0.000 1.387 71 F CB -0.457 38.554 39.000 0.018 0.000 1.107 71 F HN 0.034 nan 8.300 nan 0.000 0.577 72 S N 0.937 116.667 115.700 0.050 0.000 2.568 72 S HA 0.060 4.529 4.470 -0.003 0.000 0.282 72 S C 0.515 175.181 174.600 0.110 0.000 1.338 72 S CA -0.549 57.689 58.200 0.063 0.000 1.045 72 S CB 0.528 63.761 63.200 0.055 0.000 0.873 72 S HN 0.263 nan 8.310 nan 0.000 0.516 73 R N 1.972 122.506 120.500 0.056 0.000 2.210 73 R HA 0.167 4.506 4.340 -0.003 0.000 0.338 73 R C -1.504 174.787 176.300 -0.015 0.000 1.062 73 R CA -0.183 55.948 56.100 0.051 0.000 0.902 73 R CB 0.100 30.422 30.300 0.036 0.000 1.050 73 R HN 0.569 nan 8.270 nan 0.000 0.461 74 Y N 6.284 126.555 120.300 -0.048 0.000 2.350 74 Y HA 0.273 4.822 4.550 -0.003 0.000 0.340 74 Y C -1.697 174.147 175.900 -0.092 0.000 1.006 74 Y CA -2.252 55.802 58.100 -0.077 0.000 1.166 74 Y CB 1.185 39.601 38.460 -0.074 0.000 1.168 74 Y HN 0.593 nan 8.280 nan 0.000 0.502 75 P HA -0.077 nan 4.420 nan 0.000 0.266 75 P C 0.498 177.774 177.300 -0.040 0.000 1.193 75 P CA 0.297 63.364 63.100 -0.054 0.000 0.770 75 P CB 0.827 32.445 31.700 -0.137 0.000 0.836 76 D N 1.373 121.793 120.400 0.032 0.000 2.149 76 D HA -0.277 4.362 4.640 -0.003 0.000 0.194 76 D C 1.513 177.840 176.300 0.045 0.000 1.001 76 D CA 1.479 55.504 54.000 0.042 0.000 0.849 76 D CB -0.190 40.649 40.800 0.066 0.000 0.939 76 D HN 0.583 nan 8.370 nan 0.000 0.449 77 H N -0.717 118.371 119.070 0.030 0.000 2.559 77 H HA 0.029 4.584 4.556 -0.003 0.000 0.273 77 H C 1.225 176.594 175.328 0.068 0.000 1.000 77 H CA 0.573 56.642 56.048 0.035 0.000 1.195 77 H CB -0.322 29.458 29.762 0.030 0.000 1.368 77 H HN 0.330 nan 8.280 nan 0.000 0.592 78 M N 0.589 120.004 119.600 -0.308 0.000 2.356 78 M HA 0.124 4.603 4.480 -0.003 0.000 0.262 78 M C 1.284 177.609 176.300 0.042 0.000 1.097 78 M CA -0.148 55.120 55.300 -0.054 0.000 0.991 78 M CB 0.556 33.054 32.600 -0.170 0.000 1.450 78 M HN -0.013 nan 8.290 nan 0.000 0.495 79 K N 1.264 121.642 120.400 -0.038 0.000 2.280 79 K HA -0.115 4.204 4.320 -0.003 0.000 0.202 79 K C 1.678 178.166 176.600 -0.188 0.000 1.047 79 K CA 0.988 57.226 56.287 -0.082 0.000 0.942 79 K CB -0.299 32.165 32.500 -0.059 0.000 0.739 79 K HN 0.557 nan 8.250 nan 0.000 0.457 80 R N 0.334 120.669 120.500 -0.275 0.000 2.339 80 R HA -0.014 4.324 4.340 -0.003 0.000 0.199 80 R C 0.700 176.720 176.300 -0.466 0.000 1.018 80 R CA 0.846 56.726 56.100 -0.366 0.000 1.036 80 R CB -0.235 29.826 30.300 -0.398 0.000 0.899 80 R HN 0.263 nan 8.270 nan 0.000 0.473 81 H N -0.166 118.815 119.070 -0.148 0.000 2.652 81 H HA 0.111 4.666 4.556 -0.003 0.000 0.274 81 H C -0.405 174.748 175.328 -0.292 0.000 1.021 81 H CA -0.333 55.617 56.048 -0.163 0.000 1.187 81 H CB 0.442 30.064 29.762 -0.232 0.000 1.505 81 H HN 0.180 nan 8.280 nan 0.000 0.530 82 D N 1.050 121.171 120.400 -0.466 0.000 2.483 82 D HA -0.053 4.586 4.640 -0.003 0.000 0.220 82 D C 1.073 177.143 176.300 -0.384 0.000 1.173 82 D CA -0.495 53.018 54.000 -0.812 0.000 0.964 82 D CB -0.362 39.823 40.800 -1.026 0.000 1.046 82 D HN 0.052 nan 8.370 nan 0.000 0.517 83 F N 3.364 123.051 119.950 -0.438 0.000 2.095 83 F HA -0.200 4.326 4.527 -0.002 0.000 0.298 83 F C 1.182 176.764 175.800 -0.363 0.000 1.104 83 F CA 1.544 59.285 58.000 -0.432 0.000 1.232 83 F CB -0.228 38.412 39.000 -0.600 0.000 0.987 83 F HN 0.235 nan 8.300 nan 0.000 0.475 84 F N 0.992 120.771 119.950 -0.285 0.000 2.102 84 F HA -0.122 4.403 4.527 -0.002 0.000 0.298 84 F C 2.383 178.036 175.800 -0.245 0.000 1.105 84 F CA 1.734 59.554 58.000 -0.300 0.000 1.239 84 F CB -0.998 37.939 39.000 -0.105 0.000 0.991 84 F HN -0.143 nan 8.300 nan 0.000 0.474 85 K N 0.158 120.469 120.400 -0.147 0.000 2.148 85 K HA -0.114 4.204 4.320 -0.003 0.000 0.204 85 K C 2.278 178.839 176.600 -0.065 0.000 1.050 85 K CA 1.459 57.643 56.287 -0.172 0.000 0.942 85 K CB -0.435 31.897 32.500 -0.280 0.000 0.724 85 K HN 0.319 nan 8.250 nan 0.000 0.446 86 S N 0.998 116.582 115.700 -0.194 0.000 2.423 86 S HA -0.077 4.392 4.470 -0.003 0.000 0.231 86 S C 2.135 176.636 174.600 -0.165 0.000 1.014 86 S CA 0.906 59.003 58.200 -0.172 0.000 0.965 86 S CB -0.128 62.944 63.200 -0.214 0.000 0.785 86 S HN 0.266 nan 8.310 nan 0.000 0.495 87 A N 1.128 123.798 122.820 -0.250 0.000 2.168 87 A HA 0.339 4.657 4.320 -0.003 0.000 0.215 87 A C 1.065 178.670 177.584 0.034 0.000 1.152 87 A CA 0.383 52.336 52.037 -0.141 0.000 0.716 87 A CB -0.404 18.476 19.000 -0.200 0.000 0.794 87 A HN 0.507 nan 8.150 nan 0.000 0.465 88 M N -0.250 119.413 119.600 0.105 0.000 2.291 88 M HA 0.236 4.715 4.480 -0.003 0.000 0.324 88 M C -1.694 174.673 176.300 0.110 0.000 1.148 88 M CA -2.445 52.982 55.300 0.212 0.000 1.104 88 M CB 0.281 33.159 32.600 0.462 0.000 1.483 88 M HN -0.044 nan 8.290 nan 0.000 0.467 89 P HA 0.036 nan 4.420 nan 0.000 0.245 89 P C 0.367 177.776 177.300 0.183 0.000 1.206 89 P CA 0.815 64.033 63.100 0.197 0.000 0.781 89 P CB 0.296 31.996 31.700 0.001 0.000 0.994 90 E N 0.489 120.749 120.200 0.100 0.000 2.153 90 E HA 0.158 4.506 4.350 -0.003 0.000 0.194 90 E C 1.359 178.001 176.600 0.069 0.000 0.988 90 E CA 1.279 57.723 56.400 0.074 0.000 0.811 90 E CB -0.644 29.088 29.700 0.053 0.000 0.746 90 E HN 0.340 nan 8.360 nan 0.000 0.466 91 G N -0.682 108.163 108.800 0.074 0.000 2.566 91 G HA2 -0.033 3.926 3.960 -0.003 0.000 0.599 91 G HA3 -0.033 3.926 3.960 -0.003 0.000 0.599 91 G C -1.263 173.691 174.900 0.090 0.000 1.292 91 G CA -0.588 44.513 45.100 0.002 0.000 0.922 91 G HN 0.253 nan 8.290 nan 0.000 0.514 92 Y N -2.848 117.518 120.300 0.110 0.000 2.588 92 Y HA 0.757 5.306 4.550 -0.002 0.000 0.343 92 Y C -0.031 175.968 175.900 0.165 0.000 1.065 92 Y CA -1.646 56.552 58.100 0.163 0.000 1.038 92 Y CB 1.132 39.750 38.460 0.263 0.000 1.297 92 Y HN 0.699 nan 8.280 nan 0.000 0.467 93 V N 2.762 122.899 119.914 0.372 0.000 2.498 93 V HA 0.298 4.416 4.120 -0.003 0.000 0.279 93 V C -0.342 175.982 176.094 0.383 0.000 1.048 93 V CA -0.374 62.097 62.300 0.285 0.000 0.967 93 V CB 1.100 33.036 31.823 0.188 0.000 0.988 93 V HN 0.847 nan 8.190 nan 0.000 0.473 94 Q N 3.721 123.729 119.800 0.346 0.000 2.325 94 Q HA 0.480 4.818 4.340 -0.003 0.000 0.270 94 Q C -0.950 175.179 176.000 0.214 0.000 1.020 94 Q CA -0.480 55.519 55.803 0.326 0.000 0.785 94 Q CB 1.608 30.598 28.738 0.420 0.000 1.259 94 Q HN 0.818 nan 8.270 nan 0.000 0.452 95 E N 3.264 123.568 120.200 0.174 0.000 2.199 95 E HA 0.557 4.905 4.350 -0.003 0.000 0.269 95 E C -1.012 175.663 176.600 0.125 0.000 0.899 95 E CA -0.799 55.677 56.400 0.128 0.000 0.772 95 E CB 2.067 31.827 29.700 0.100 0.000 1.155 95 E HN 0.417 nan 8.360 nan 0.000 0.408 96 R N 1.013 121.571 120.500 0.097 0.000 2.771 96 R HA 0.508 4.846 4.340 -0.003 0.000 0.274 96 R C -1.073 175.226 176.300 -0.001 0.000 0.987 96 R CA -0.819 55.325 56.100 0.074 0.000 0.908 96 R CB 2.454 32.802 30.300 0.081 0.000 1.213 96 R HN 0.404 nan 8.270 nan 0.000 0.468 97 T N 2.569 117.093 114.554 -0.050 0.000 2.807 97 T HA 0.527 4.875 4.350 -0.003 0.000 0.279 97 T C -0.073 174.392 174.700 -0.392 0.000 0.993 97 T CA -0.506 61.433 62.100 -0.268 0.000 0.970 97 T CB 1.031 69.651 68.868 -0.413 0.000 0.950 97 T HN 0.317 nan 8.240 nan 0.000 0.441 98 I N 3.476 123.724 120.570 -0.536 0.000 2.382 98 I HA 0.394 4.562 4.170 -0.003 0.000 0.285 98 I C -0.978 174.693 176.117 -0.743 0.000 1.007 98 I CA -0.744 60.140 61.300 -0.694 0.000 1.142 98 I CB 1.001 38.536 38.000 -0.774 0.000 1.289 98 I HN 0.538 nan 8.210 nan 0.000 0.453 99 F N 5.986 125.696 119.950 -0.400 0.000 2.371 99 F HA 0.409 4.934 4.527 -0.002 0.000 0.363 99 F C -0.074 175.496 175.800 -0.383 0.000 1.122 99 F CA -0.462 57.369 58.000 -0.281 0.000 1.129 99 F CB 0.540 39.458 39.000 -0.137 0.000 1.173 99 F HN 0.229 nan 8.300 nan 0.000 0.489 100 F N 3.026 122.963 119.950 -0.023 0.000 2.421 100 F HA 0.234 4.760 4.527 -0.003 0.000 0.358 100 F C 0.700 176.500 175.800 0.000 0.000 1.115 100 F CA -0.815 57.178 58.000 -0.012 0.000 1.160 100 F CB 0.737 39.728 39.000 -0.016 0.000 1.123 100 F HN 0.350 nan 8.300 nan 0.000 0.508 101 K N 2.884 123.370 120.400 0.144 0.000 2.451 101 K HA -0.055 4.263 4.320 -0.003 0.000 0.280 101 K C 0.426 177.071 176.600 0.076 0.000 1.020 101 K CA 0.409 56.744 56.287 0.080 0.000 1.008 101 K CB 0.177 32.709 32.500 0.053 0.000 0.917 101 K HN 0.773 nan 8.250 nan 0.000 0.478 102 D N 1.464 121.886 120.400 0.037 0.000 3.012 102 D HA -0.202 4.436 4.640 -0.003 0.000 0.222 102 D C -0.854 175.453 176.300 0.012 0.000 1.167 102 D CA 1.737 55.748 54.000 0.019 0.000 0.854 102 D CB -0.567 40.247 40.800 0.024 0.000 1.107 102 D HN 0.766 nan 8.370 nan 0.000 0.421 103 D N -2.673 117.727 120.400 0.000 0.000 3.236 103 D HA 0.601 5.239 4.640 -0.003 0.000 0.325 103 D C 0.724 176.863 176.300 -0.268 0.000 1.352 103 D CA 0.239 54.195 54.000 -0.075 0.000 0.979 103 D CB 0.342 41.157 40.800 0.025 0.000 1.410 103 D HN 0.080 nan 8.370 nan 0.000 0.588 104 G N -0.753 107.555 108.800 -0.819 0.000 2.508 104 G HA2 0.490 4.448 3.960 -0.003 0.000 0.278 104 G HA3 0.490 4.448 3.960 -0.003 0.000 0.278 104 G C -0.475 173.935 174.900 -0.817 0.000 1.389 104 G CA -0.229 44.069 45.100 -1.335 0.000 1.050 104 G HN 0.659 nan 8.290 nan 0.000 0.522 105 N N -2.826 115.532 118.700 -0.569 0.000 2.242 105 N HA 0.461 5.200 4.740 -0.003 0.000 0.292 105 N C -1.786 173.887 175.510 0.271 0.000 1.125 105 N CA -0.830 52.144 53.050 -0.128 0.000 0.783 105 N CB 1.596 39.894 38.487 -0.315 0.000 1.558 105 N HN 0.320 nan 8.380 nan 0.000 0.472 106 Y N 0.251 120.678 120.300 0.212 0.000 2.334 106 Y HA 0.487 5.036 4.550 -0.002 0.000 0.328 106 Y C 0.118 175.987 175.900 -0.053 0.000 1.130 106 Y CA -0.949 57.239 58.100 0.147 0.000 1.163 106 Y CB 1.411 39.977 38.460 0.178 0.000 1.207 106 Y HN 0.409 nan 8.280 nan 0.000 0.471 107 K N 1.810 122.292 120.400 0.136 0.000 2.376 107 K HA 0.562 4.881 4.320 -0.003 0.000 0.257 107 K C -0.695 175.930 176.600 0.042 0.000 0.939 107 K CA -0.721 55.586 56.287 0.034 0.000 0.809 107 K CB 1.783 34.286 32.500 0.005 0.000 1.121 107 K HN 0.754 nan 8.250 nan 0.000 0.425 108 T N -0.110 114.469 114.554 0.042 0.000 2.876 108 T HA 0.511 4.860 4.350 -0.003 0.000 0.289 108 T C -0.608 174.127 174.700 0.059 0.000 1.014 108 T CA -1.025 61.102 62.100 0.044 0.000 0.986 108 T CB 1.890 70.793 68.868 0.059 0.000 1.021 108 T HN 0.560 nan 8.240 nan 0.000 0.458 109 R N 1.304 121.837 120.500 0.055 0.000 2.502 109 R HA 0.711 5.049 4.340 -0.003 0.000 0.300 109 R C -1.420 174.928 176.300 0.079 0.000 0.984 109 R CA -0.594 55.549 56.100 0.072 0.000 0.882 109 R CB 1.403 31.737 30.300 0.056 0.000 1.180 109 R HN 0.997 nan 8.270 nan 0.000 0.444 110 A N 3.674 126.560 122.820 0.110 0.000 2.413 110 A HA 0.548 4.867 4.320 -0.003 0.000 0.307 110 A C -1.221 176.427 177.584 0.108 0.000 1.087 110 A CA -0.740 51.364 52.037 0.111 0.000 0.750 110 A CB 1.706 20.793 19.000 0.144 0.000 1.296 110 A HN 0.778 nan 8.150 nan 0.000 0.423 111 E N 0.628 120.867 120.200 0.065 0.000 2.199 111 E HA 0.514 4.862 4.350 -0.003 0.000 0.265 111 E C -1.449 175.123 176.600 -0.047 0.000 0.882 111 E CA -0.688 55.727 56.400 0.025 0.000 0.759 111 E CB 2.328 32.044 29.700 0.027 0.000 1.148 111 E HN 0.348 nan 8.360 nan 0.000 0.412 112 V N 4.328 124.127 119.914 -0.192 0.000 2.357 112 V HA 0.454 4.572 4.120 -0.003 0.000 0.284 112 V C -0.192 175.704 176.094 -0.329 0.000 1.018 112 V CA -0.502 61.604 62.300 -0.323 0.000 0.841 112 V CB 0.822 32.274 31.823 -0.618 0.000 0.991 112 V HN 0.691 nan 8.190 nan 0.000 0.437 113 K N 3.365 123.643 120.400 -0.204 0.000 2.615 113 K HA 0.583 4.901 4.320 -0.003 0.000 0.291 113 K C -1.587 174.927 176.600 -0.143 0.000 1.017 113 K CA -0.942 55.276 56.287 -0.115 0.000 0.882 113 K CB 1.354 33.837 32.500 -0.028 0.000 1.522 113 K HN 0.191 nan 8.250 nan 0.000 0.412 114 F N 1.502 121.441 119.950 -0.019 0.000 2.412 114 F HA 0.229 4.754 4.527 -0.003 0.000 0.348 114 F C 0.372 176.163 175.800 -0.016 0.000 1.102 114 F CA 0.106 58.093 58.000 -0.022 0.000 1.196 114 F CB 1.070 40.041 39.000 -0.049 0.000 1.144 114 F HN 0.308 nan 8.300 nan 0.000 0.541 115 E N 2.992 123.282 120.200 0.151 0.000 2.183 115 E HA 0.358 4.707 4.350 -0.003 0.000 0.250 115 E C 0.710 177.376 176.600 0.109 0.000 0.901 115 E CA -0.002 56.456 56.400 0.097 0.000 0.741 115 E CB 1.095 30.823 29.700 0.046 0.000 1.182 115 E HN 0.827 nan 8.360 nan 0.000 0.425 116 G N 4.560 113.417 108.800 0.095 0.000 2.583 116 G HA2 -0.345 3.614 3.960 -0.003 0.000 0.292 116 G HA3 -0.345 3.614 3.960 -0.003 0.000 0.292 116 G C 0.362 175.328 174.900 0.109 0.000 1.203 116 G CA 0.360 45.499 45.100 0.066 0.000 0.987 116 G HN 0.507 nan 8.290 nan 0.000 0.554 117 D N 1.403 121.858 120.400 0.092 0.000 2.325 117 D HA 0.305 4.943 4.640 -0.003 0.000 0.225 117 D C 0.784 177.243 176.300 0.265 0.000 1.096 117 D CA 0.852 54.925 54.000 0.122 0.000 0.844 117 D CB 0.201 41.021 40.800 0.033 0.000 0.925 117 D HN 0.334 nan 8.370 nan 0.000 0.513 118 T N 1.340 116.032 114.554 0.230 0.000 2.795 118 T HA 0.238 4.586 4.350 -0.003 0.000 0.282 118 T C -0.054 174.628 174.700 -0.031 0.000 0.980 118 T CA -0.637 61.531 62.100 0.113 0.000 1.012 118 T CB 1.900 70.795 68.868 0.046 0.000 0.936 118 T HN -0.069 nan 8.240 nan 0.000 0.457 119 L N 5.410 126.503 121.223 -0.215 0.000 2.313 119 L HA 0.486 4.825 4.340 -0.003 0.000 0.282 119 L C -0.864 175.906 176.870 -0.167 0.000 1.092 119 L CA -0.121 54.436 54.840 -0.471 0.000 0.831 119 L CB 0.484 42.357 42.059 -0.309 0.000 1.159 119 L HN 0.394 nan 8.230 nan 0.000 0.442 120 V N 5.316 125.134 119.914 -0.161 0.000 2.459 120 V HA 0.377 4.496 4.120 -0.003 0.000 0.295 120 V C -0.070 176.000 176.094 -0.039 0.000 1.029 120 V CA -0.885 61.379 62.300 -0.061 0.000 0.874 120 V CB 1.937 33.737 31.823 -0.038 0.000 0.985 120 V HN 0.767 nan 8.190 nan 0.000 0.438 121 N N 4.059 122.771 118.700 0.021 0.000 2.511 121 N HA 0.381 5.119 4.740 -0.003 0.000 0.249 121 N C -0.600 174.958 175.510 0.080 0.000 0.971 121 N CA -0.467 52.619 53.050 0.059 0.000 0.938 121 N CB 0.928 39.492 38.487 0.128 0.000 1.131 121 N HN 0.585 nan 8.380 nan 0.000 0.505 122 R N 3.280 123.816 120.500 0.060 0.000 2.255 122 R HA 0.545 4.884 4.340 -0.003 0.000 0.326 122 R C -0.537 175.807 176.300 0.075 0.000 0.986 122 R CA -0.566 55.572 56.100 0.062 0.000 0.847 122 R CB 0.999 31.322 30.300 0.037 0.000 1.111 122 R HN 0.508 nan 8.270 nan 0.000 0.452 123 I N 1.449 122.069 120.570 0.083 0.000 2.545 123 I HA 0.258 4.426 4.170 -0.003 0.000 0.292 123 I C -0.191 175.941 176.117 0.025 0.000 1.040 123 I CA -0.643 60.701 61.300 0.074 0.000 1.068 123 I CB 2.298 40.364 38.000 0.110 0.000 1.251 123 I HN 0.316 nan 8.210 nan 0.000 0.424 124 E N 6.008 126.213 120.200 0.008 0.000 2.158 124 E HA 0.533 4.882 4.350 -0.003 0.000 0.271 124 E C -1.261 175.309 176.600 -0.050 0.000 0.911 124 E CA -0.712 55.667 56.400 -0.034 0.000 0.767 124 E CB 2.983 32.671 29.700 -0.020 0.000 1.120 124 E HN 0.453 nan 8.360 nan 0.000 0.405 125 L N 2.879 124.033 121.223 -0.115 0.000 2.365 125 L HA 0.505 4.844 4.340 -0.003 0.000 0.273 125 L C -1.096 175.697 176.870 -0.127 0.000 1.000 125 L CA -0.786 53.975 54.840 -0.132 0.000 0.819 125 L CB 1.330 43.252 42.059 -0.229 0.000 1.284 125 L HN 0.192 nan 8.230 nan 0.000 0.418 126 K N 3.152 123.524 120.400 -0.046 0.000 2.463 126 K HA 0.710 5.028 4.320 -0.003 0.000 0.255 126 K C -0.732 175.943 176.600 0.125 0.000 0.942 126 K CA -0.334 55.961 56.287 0.014 0.000 0.814 126 K CB 1.932 34.447 32.500 0.024 0.000 1.122 126 K HN 0.666 nan 8.250 nan 0.000 0.425 127 G N 4.456 113.377 108.800 0.202 0.000 2.461 127 G HA2 0.712 4.670 3.960 -0.003 0.000 0.323 127 G HA3 0.712 4.670 3.960 -0.003 0.000 0.323 127 G C -0.776 174.383 174.900 0.432 0.000 1.229 127 G CA -0.769 44.630 45.100 0.498 0.000 0.941 127 G HN 0.707 nan 8.290 nan 0.000 0.477 128 I N -1.650 119.154 120.570 0.389 0.000 3.191 128 I HA 0.676 4.844 4.170 -0.003 0.000 0.313 128 I C -0.465 175.668 176.117 0.026 0.000 1.193 128 I CA -1.068 60.360 61.300 0.213 0.000 0.968 128 I CB 2.663 40.724 38.000 0.102 0.000 1.262 128 I HN 0.456 nan 8.210 nan 0.000 0.456 129 D N 0.539 120.948 120.400 0.016 0.000 3.076 129 D HA -0.196 4.442 4.640 -0.003 0.000 0.218 129 D C -0.497 175.687 176.300 -0.193 0.000 1.156 129 D CA 1.175 55.120 54.000 -0.091 0.000 0.921 129 D CB -1.430 39.289 40.800 -0.135 0.000 1.113 129 D HN 0.437 nan 8.370 nan 0.000 0.418 130 F N 1.038 121.003 119.950 0.026 0.000 2.418 130 F HA 0.210 4.736 4.527 -0.002 0.000 0.341 130 F C 1.688 177.484 175.800 -0.007 0.000 1.120 130 F CA -0.025 57.970 58.000 -0.008 0.000 1.232 130 F CB 0.620 39.596 39.000 -0.039 0.000 1.175 130 F HN -0.414 nan 8.300 nan 0.000 0.569 131 K N 2.461 122.949 120.400 0.146 0.000 2.322 131 K HA 0.059 4.377 4.320 -0.003 0.000 0.283 131 K C 0.716 177.363 176.600 0.078 0.000 1.042 131 K CA -0.360 55.977 56.287 0.083 0.000 0.958 131 K CB 0.816 33.344 32.500 0.046 0.000 0.984 131 K HN 0.593 nan 8.250 nan 0.000 0.473 132 E N 1.369 121.606 120.200 0.060 0.000 2.358 132 E HA -0.138 4.211 4.350 -0.003 0.000 0.195 132 E C 0.141 176.749 176.600 0.013 0.000 1.010 132 E CA 1.081 57.511 56.400 0.049 0.000 0.856 132 E CB 0.176 29.917 29.700 0.068 0.000 0.795 132 E HN 0.531 nan 8.360 nan 0.000 0.504 133 D N -0.097 120.311 120.400 0.013 0.000 2.623 133 D HA 0.147 4.786 4.640 -0.003 0.000 0.252 133 D C 0.404 176.702 176.300 -0.003 0.000 1.294 133 D CA -0.116 53.884 54.000 -0.000 0.000 0.824 133 D CB 0.248 41.053 40.800 0.008 0.000 1.070 133 D HN 0.028 nan 8.370 nan 0.000 0.487 134 G N -0.288 108.512 108.800 0.001 0.000 2.570 134 G HA2 -0.055 3.903 3.960 -0.003 0.000 0.276 134 G HA3 -0.055 3.903 3.960 -0.003 0.000 0.276 134 G C 1.079 175.959 174.900 -0.034 0.000 1.346 134 G CA -0.408 44.693 45.100 0.002 0.000 1.034 134 G HN 0.142 nan 8.290 nan 0.000 0.512 135 N N -0.893 117.789 118.700 -0.031 0.000 2.396 135 N HA -0.070 4.668 4.740 -0.003 0.000 0.180 135 N C 1.953 177.370 175.510 -0.155 0.000 1.028 135 N CA 0.593 53.610 53.050 -0.056 0.000 0.893 135 N CB 0.029 38.508 38.487 -0.014 0.000 0.967 135 N HN 0.323 nan 8.380 nan 0.000 0.440 136 I N 0.713 121.151 120.570 -0.219 0.000 2.405 136 I HA -0.047 4.121 4.170 -0.003 0.000 0.236 136 I C 2.163 177.966 176.117 -0.523 0.000 1.071 136 I CA 0.579 61.625 61.300 -0.423 0.000 1.398 136 I CB -0.518 37.134 38.000 -0.580 0.000 1.162 136 I HN -0.060 nan 8.210 nan 0.000 0.432 137 L N 0.267 121.244 121.223 -0.411 0.000 2.275 137 L HA -0.063 4.275 4.340 -0.003 0.000 0.215 137 L C 2.160 178.827 176.870 -0.338 0.000 1.119 137 L CA 1.171 55.754 54.840 -0.427 0.000 0.790 137 L CB -0.913 40.999 42.059 -0.245 0.000 0.919 137 L HN 0.413 nan 8.230 nan 0.000 0.443 138 G N -2.838 105.832 108.800 -0.216 0.000 2.985 138 G HA2 -0.072 3.886 3.960 -0.003 0.000 0.209 138 G HA3 -0.072 3.886 3.960 -0.003 0.000 0.209 138 G C 0.312 175.197 174.900 -0.025 0.000 1.165 138 G CA -0.254 44.794 45.100 -0.086 0.000 0.776 138 G HN 0.537 nan 8.290 nan 0.000 0.541 139 H N -0.351 118.650 119.070 -0.115 0.000 2.750 139 H HA -0.110 4.445 4.556 -0.002 0.000 0.327 139 H C 0.648 175.945 175.328 -0.051 0.000 1.199 139 H CA 1.273 57.262 56.048 -0.098 0.000 1.149 139 H CB -1.250 28.452 29.762 -0.099 0.000 1.543 139 H HN 0.493 nan 8.280 nan 0.000 0.427 140 K N 0.590 121.001 120.400 0.019 0.000 2.373 140 K HA 0.290 4.608 4.320 -0.003 0.000 0.202 140 K C 0.717 177.340 176.600 0.038 0.000 1.025 140 K CA -0.015 56.290 56.287 0.029 0.000 1.115 140 K CB 1.154 33.661 32.500 0.013 0.000 0.858 140 K HN 0.148 nan 8.250 nan 0.000 0.525 141 L N 2.021 123.268 121.223 0.040 0.000 2.289 141 L HA 0.241 4.579 4.340 -0.003 0.000 0.285 141 L C 0.288 177.223 176.870 0.109 0.000 1.049 141 L CA -0.657 54.219 54.840 0.060 0.000 0.804 141 L CB 1.220 43.283 42.059 0.006 0.000 1.195 141 L HN 0.091 nan 8.230 nan 0.000 0.428 142 E N 1.251 121.521 120.200 0.117 0.000 2.415 142 E HA -0.085 4.264 4.350 -0.003 0.000 0.262 142 E C -0.960 175.763 176.600 0.205 0.000 1.038 142 E CA 0.009 56.496 56.400 0.146 0.000 0.921 142 E CB 0.613 30.382 29.700 0.115 0.000 0.950 142 E HN 0.329 nan 8.360 nan 0.000 0.438 143 Y N 4.679 125.037 120.300 0.096 0.000 2.636 143 Y HA 0.088 4.637 4.550 -0.003 0.000 0.334 143 Y C -0.725 175.248 175.900 0.123 0.000 1.286 143 Y CA -0.268 57.901 58.100 0.115 0.000 1.688 143 Y CB -0.800 37.708 38.460 0.081 0.000 1.662 143 Y HN 0.502 nan 8.280 nan 0.000 0.465 144 N N 1.381 120.059 118.700 -0.036 0.000 3.179 144 N HA 0.388 5.127 4.740 -0.003 0.000 0.250 144 N C -2.357 173.234 175.510 0.135 0.000 1.507 144 N CA -0.984 52.062 53.050 -0.008 0.000 0.883 144 N CB 1.277 39.794 38.487 0.051 0.000 1.435 144 N HN 0.146 nan 8.380 nan 0.000 0.532 145 Y N -1.047 119.243 120.300 -0.017 0.000 2.609 145 Y HA 0.525 5.074 4.550 -0.002 0.000 0.336 145 Y C -1.183 174.729 175.900 0.019 0.000 1.129 145 Y CA -0.664 57.450 58.100 0.024 0.000 1.040 145 Y CB 1.845 40.314 38.460 0.015 0.000 1.310 145 Y HN 0.682 nan 8.280 nan 0.000 0.460 146 N N -0.013 118.633 118.700 -0.090 0.000 2.813 146 N HA 0.463 5.202 4.740 -0.003 0.000 0.320 146 N C -1.406 174.138 175.510 0.057 0.000 1.315 146 N CA -0.749 52.282 53.050 -0.031 0.000 0.871 146 N CB 1.328 39.745 38.487 -0.117 0.000 1.241 146 N HN 0.408 nan 8.380 nan 0.000 0.602 147 S N 0.533 116.245 115.700 0.019 0.000 2.508 147 S HA 0.499 4.967 4.470 -0.003 0.000 0.284 147 S C -0.425 174.163 174.600 -0.019 0.000 1.192 147 S CA -0.736 57.480 58.200 0.026 0.000 1.070 147 S CB 0.314 63.529 63.200 0.024 0.000 1.004 147 S HN 0.347 nan 8.310 nan 0.000 0.493 148 N N 2.120 120.800 118.700 -0.033 0.000 2.455 148 N HA 0.408 5.147 4.740 -0.003 0.000 0.278 148 N C -1.590 173.839 175.510 -0.135 0.000 1.291 148 N CA -0.774 52.225 53.050 -0.084 0.000 0.780 148 N CB 1.455 39.883 38.487 -0.098 0.000 1.520 148 N HN 0.460 nan 8.380 nan 0.000 0.486 149 N N 0.338 118.918 118.700 -0.200 0.000 2.392 149 N HA 0.347 5.085 4.740 -0.003 0.000 0.283 149 N C -1.003 174.170 175.510 -0.562 0.000 1.003 149 N CA -0.280 52.544 53.050 -0.376 0.000 0.892 149 N CB 2.263 40.399 38.487 -0.585 0.000 1.193 149 N HN 0.162 nan 8.380 nan 0.000 0.487 150 V N 3.561 123.132 119.914 -0.573 0.000 2.334 150 V HA 0.301 4.420 4.120 -0.003 0.000 0.281 150 V C -0.787 175.075 176.094 -0.387 0.000 1.016 150 V CA -0.666 61.314 62.300 -0.534 0.000 0.832 150 V CB -0.068 31.374 31.823 -0.635 0.000 0.999 150 V HN 0.492 nan 8.190 nan 0.000 0.439 151 Y N 5.223 125.547 120.300 0.040 0.000 2.327 151 Y HA 0.597 5.145 4.550 -0.002 0.000 0.336 151 Y C 0.348 176.236 175.900 -0.020 0.000 1.035 151 Y CA -0.348 57.764 58.100 0.019 0.000 1.165 151 Y CB 1.140 39.606 38.460 0.011 0.000 1.181 151 Y HN 0.443 nan 8.280 nan 0.000 0.494 152 I N 5.770 126.337 120.570 -0.005 0.000 2.509 152 I HA 0.523 4.692 4.170 -0.003 0.000 0.293 152 I C -0.384 175.684 176.117 -0.082 0.000 1.020 152 I CA -0.853 60.378 61.300 -0.116 0.000 1.088 152 I CB 1.608 39.394 38.000 -0.357 0.000 1.267 152 I HN 0.622 nan 8.210 nan 0.000 0.430 153 M N 4.115 123.692 119.600 -0.038 0.000 2.618 153 M HA 0.828 5.307 4.480 -0.003 0.000 0.281 153 M C -1.201 175.072 176.300 -0.045 0.000 1.267 153 M CA -0.805 54.489 55.300 -0.011 0.000 0.845 153 M CB 2.113 34.719 32.600 0.011 0.000 1.732 153 M HN 0.475 nan 8.290 nan 0.000 0.461 154 A N 0.868 123.674 122.820 -0.023 0.000 2.386 154 A HA 0.416 4.734 4.320 -0.003 0.000 0.248 154 A C -0.686 176.859 177.584 -0.064 0.000 1.082 154 A CA 0.061 52.065 52.037 -0.056 0.000 0.789 154 A CB 0.099 19.094 19.000 -0.009 0.000 1.025 154 A HN 0.811 nan 8.150 nan 0.000 0.490 155 D N 1.114 121.456 120.400 -0.096 0.000 2.400 155 D HA 0.434 5.072 4.640 -0.003 0.000 0.272 155 D C 0.984 177.254 176.300 -0.050 0.000 1.220 155 D CA 0.225 54.186 54.000 -0.066 0.000 0.897 155 D CB 0.661 41.415 40.800 -0.077 0.000 1.134 155 D HN 0.550 nan 8.370 nan 0.000 0.507 156 K N 1.120 121.506 120.400 -0.023 0.000 2.288 156 K HA -0.041 4.278 4.320 -0.003 0.000 0.201 156 K C 1.900 178.501 176.600 0.001 0.000 1.048 156 K CA 1.795 58.078 56.287 -0.007 0.000 0.956 156 K CB -1.106 31.396 32.500 0.004 0.000 0.746 156 K HN 0.471 nan 8.250 nan 0.000 0.461 157 Q N -0.162 119.638 119.800 -0.000 0.000 2.437 157 Q HA 0.138 4.477 4.340 -0.003 0.000 0.210 157 Q C 2.043 178.049 176.000 0.009 0.000 0.972 157 Q CA 1.812 57.618 55.803 0.006 0.000 0.903 157 Q CB -0.824 nan 28.738 nan 0.000 0.967 157 Q HN 0.833 nan 8.270 nan 0.000 0.486 158 K N 0.225 120.627 120.400 0.003 0.000 2.469 158 K HA 0.383 4.701 4.320 -0.003 0.000 0.204 158 K C 0.492 177.106 176.600 0.023 0.000 1.047 158 K CA 0.190 56.485 56.287 0.013 0.000 1.072 158 K CB -0.391 nan 32.500 nan 0.000 0.863 158 K HN 0.480 nan 8.250 nan 0.000 0.530 159 N N 0.011 118.725 118.700 0.023 0.000 2.714 159 N HA -0.145 4.594 4.740 -0.003 0.000 0.252 159 N C 0.250 175.796 175.510 0.060 0.000 1.014 159 N CA 1.228 54.309 53.050 0.053 0.000 0.735 159 N CB -1.414 37.122 38.487 0.082 0.000 0.924 159 N HN 0.928 nan 8.380 nan 0.000 0.540 160 G N -1.183 107.567 108.800 -0.084 0.000 2.871 160 G HA2 0.737 4.695 3.960 -0.003 0.000 0.282 160 G HA3 0.737 4.695 3.960 -0.003 0.000 0.282 160 G C -0.666 173.907 174.900 -0.544 0.000 1.212 160 G CA -0.243 44.632 45.100 -0.374 0.000 0.812 160 G HN 0.521 nan 8.290 nan 0.000 0.547 161 I N -2.626 117.534 120.570 -0.684 0.000 3.074 161 I HA 0.810 4.979 4.170 -0.003 0.000 0.310 161 I C -1.386 174.578 176.117 -0.254 0.000 1.153 161 I CA -1.322 59.688 61.300 -0.484 0.000 0.993 161 I CB 2.659 40.259 38.000 -0.667 0.000 1.237 161 I HN 0.385 nan 8.210 nan 0.000 0.443 162 K N 3.001 123.323 120.400 -0.130 0.000 2.378 162 K HA 0.827 5.145 4.320 -0.003 0.000 0.252 162 K C -1.502 175.112 176.600 0.022 0.000 0.931 162 K CA -0.891 55.382 56.287 -0.025 0.000 0.794 162 K CB 2.992 35.499 32.500 0.011 0.000 1.181 162 K HN 0.438 nan 8.250 nan 0.000 0.425 163 V N 2.426 122.393 119.914 0.088 0.000 2.841 163 V HA 0.486 4.604 4.120 -0.003 0.000 0.310 163 V C -1.016 175.180 176.094 0.170 0.000 1.090 163 V CA -0.920 61.474 62.300 0.158 0.000 0.930 163 V CB 1.941 33.900 31.823 0.226 0.000 1.014 163 V HN 1.040 nan 8.190 nan 0.000 0.425 164 N N 3.052 121.876 118.700 0.206 0.000 2.396 164 N HA 0.758 5.496 4.740 -0.003 0.000 0.275 164 N C -1.384 174.296 175.510 0.283 0.000 1.218 164 N CA -0.455 52.614 53.050 0.032 0.000 0.812 164 N CB 3.403 41.791 38.487 -0.165 0.000 1.592 164 N HN 0.630 nan 8.380 nan 0.000 0.480 165 F N -2.144 117.756 119.950 -0.085 0.000 2.842 165 F HA 0.559 5.084 4.527 -0.003 0.000 0.319 165 F C -1.829 173.923 175.800 -0.080 0.000 1.159 165 F CA -1.071 56.907 58.000 -0.037 0.000 0.902 165 F CB 1.097 40.041 39.000 -0.093 0.000 1.311 165 F HN 0.325 nan 8.300 nan 0.000 0.453 166 K N 1.953 122.425 120.400 0.121 0.000 2.345 166 K HA 0.681 5.000 4.320 -0.003 0.000 0.255 166 K C -1.479 175.135 176.600 0.024 0.000 0.934 166 K CA -0.836 55.457 56.287 0.010 0.000 0.801 166 K CB 2.323 34.822 32.500 -0.001 0.000 1.137 166 K HN 0.451 nan 8.250 nan 0.000 0.424 167 I N 2.926 123.464 120.570 -0.054 0.000 2.404 167 I HA 0.348 4.517 4.170 -0.003 0.000 0.293 167 I C -0.114 175.841 176.117 -0.269 0.000 0.992 167 I CA -0.721 60.467 61.300 -0.186 0.000 1.149 167 I CB 1.558 39.420 38.000 -0.229 0.000 1.315 167 I HN 0.493 nan 8.210 nan 0.000 0.446 168 R N 5.260 125.581 120.500 -0.298 0.000 2.320 168 R HA 0.367 4.705 4.340 -0.003 0.000 0.319 168 R C -0.589 175.564 176.300 -0.245 0.000 0.969 168 R CA -0.725 55.252 56.100 -0.205 0.000 0.857 168 R CB 1.088 31.326 30.300 -0.104 0.000 1.160 168 R HN 0.502 nan 8.270 nan 0.000 0.491 169 H N 1.633 120.698 119.070 -0.008 0.000 2.652 169 H HA 0.134 4.688 4.556 -0.003 0.000 0.349 169 H C 0.081 175.417 175.328 0.013 0.000 1.099 169 H CA -0.139 55.909 56.048 0.000 0.000 1.417 169 H CB 0.880 30.694 29.762 0.087 0.000 1.457 169 H HN 0.335 nan 8.280 nan 0.000 0.568 170 N N 2.907 121.687 118.700 0.133 0.000 2.458 170 N HA 0.148 4.886 4.740 -0.003 0.000 0.270 170 N C 0.372 175.939 175.510 0.095 0.000 1.102 170 N CA -0.147 52.955 53.050 0.087 0.000 0.967 170 N CB 1.248 39.775 38.487 0.065 0.000 1.078 170 N HN 0.413 nan 8.380 nan 0.000 0.471 171 I N 1.214 121.830 120.570 0.076 0.000 2.612 171 I HA 0.059 4.228 4.170 -0.003 0.000 0.295 171 I C 1.665 177.815 176.117 0.055 0.000 1.011 171 I CA -0.384 60.955 61.300 0.064 0.000 1.326 171 I CB 1.004 39.037 38.000 0.055 0.000 1.427 171 I HN 0.429 nan 8.210 nan 0.000 0.537 172 E N 2.027 122.258 120.200 0.052 0.000 2.333 172 E HA -0.224 4.125 4.350 -0.003 0.000 0.198 172 E C 0.777 177.400 176.600 0.038 0.000 1.007 172 E CA 1.029 57.458 56.400 0.048 0.000 0.845 172 E CB -0.050 29.678 29.700 0.046 0.000 0.766 172 E HN 0.674 nan 8.360 nan 0.000 0.507 173 D N -1.009 119.412 120.400 0.034 0.000 2.349 173 D HA 0.007 4.645 4.640 -0.003 0.000 0.224 173 D C 1.278 177.594 176.300 0.027 0.000 1.029 173 D CA 0.749 54.766 54.000 0.028 0.000 0.879 173 D CB 0.264 41.078 40.800 0.025 0.000 0.906 173 D HN 0.177 nan 8.370 nan 0.000 0.528 174 G N -0.762 108.057 108.800 0.031 0.000 2.194 174 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.236 174 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.236 174 G C 0.478 175.395 174.900 0.027 0.000 0.987 174 G CA 0.359 45.476 45.100 0.028 0.000 0.635 174 G HN 0.609 nan 8.290 nan 0.000 0.520 175 S N -0.945 114.773 115.700 0.030 0.000 2.598 175 S HA 0.774 5.242 4.470 -0.003 0.000 0.267 175 S C 0.534 175.157 174.600 0.038 0.000 1.189 175 S CA 0.463 58.681 58.200 0.030 0.000 1.010 175 S CB 1.114 64.332 63.200 0.029 0.000 1.084 175 S HN 1.664 nan 8.310 nan 0.000 0.541 176 V N 0.749 120.686 119.914 0.040 0.000 2.789 176 V HA 0.721 4.839 4.120 -0.003 0.000 0.311 176 V C -1.144 174.993 176.094 0.071 0.000 1.073 176 V CA -0.970 61.360 62.300 0.050 0.000 0.921 176 V CB 1.469 33.307 31.823 0.025 0.000 1.009 176 V HN 0.753 nan 8.190 nan 0.000 0.426 177 Q N 3.010 122.880 119.800 0.116 0.000 2.400 177 Q HA 0.580 4.918 4.340 -0.003 0.000 0.255 177 Q C -1.016 175.086 176.000 0.171 0.000 1.008 177 Q CA -0.421 55.483 55.803 0.169 0.000 0.841 177 Q CB 1.311 30.189 28.738 0.234 0.000 1.220 177 Q HN 0.975 nan 8.270 nan 0.000 0.474 178 L N 3.280 124.567 121.223 0.107 0.000 2.416 178 L HA 0.655 4.994 4.340 -0.003 0.000 0.272 178 L C -0.927 175.966 176.870 0.040 0.000 1.161 178 L CA 0.423 55.288 54.840 0.043 0.000 0.845 178 L CB 0.892 42.962 42.059 0.018 0.000 1.119 178 L HN 0.723 nan 8.230 nan 0.000 0.464 179 A N 4.707 127.487 122.820 -0.065 0.000 2.409 179 A HA 0.410 4.729 4.320 -0.003 0.000 0.300 179 A C -0.935 176.567 177.584 -0.137 0.000 1.273 179 A CA -0.727 51.140 52.037 -0.283 0.000 0.774 179 A CB 0.024 18.836 19.000 -0.313 0.000 1.144 179 A HN 0.717 nan 8.150 nan 0.000 0.472 180 D N 2.180 122.509 120.400 -0.118 0.000 2.317 180 D HA 0.251 4.889 4.640 -0.003 0.000 0.252 180 D C -0.619 175.619 176.300 -0.104 0.000 1.174 180 D CA 0.702 54.685 54.000 -0.028 0.000 0.866 180 D CB 0.682 41.560 40.800 0.129 0.000 1.127 180 D HN 0.551 nan 8.370 nan 0.000 0.467 181 H N 1.691 120.453 119.070 -0.514 0.000 2.488 181 H HA 0.300 4.854 4.556 -0.003 0.000 0.322 181 H C -0.733 174.204 175.328 -0.652 0.000 1.078 181 H CA -0.227 55.445 56.048 -0.626 0.000 1.260 181 H CB 0.524 29.462 29.762 -1.373 0.000 1.425 181 H HN 0.305 nan 8.280 nan 0.000 0.471 182 Y N 1.394 121.653 120.300 -0.067 0.000 2.376 182 Y HA 0.365 4.913 4.550 -0.003 0.000 0.340 182 Y C 0.031 175.951 175.900 0.034 0.000 0.965 182 Y CA -0.715 57.396 58.100 0.019 0.000 1.078 182 Y CB 1.858 40.370 38.460 0.086 0.000 1.193 182 Y HN 0.531 nan 8.280 nan 0.000 0.452 183 Q N 3.764 123.676 119.800 0.187 0.000 2.345 183 Q HA 0.449 4.788 4.340 -0.003 0.000 0.275 183 Q C -1.809 174.271 176.000 0.135 0.000 1.063 183 Q CA -0.945 54.961 55.803 0.172 0.000 0.819 183 Q CB 2.560 31.437 28.738 0.231 0.000 1.356 183 Q HN 0.812 nan 8.270 nan 0.000 0.418 184 Q N 2.265 122.132 119.800 0.112 0.000 2.372 184 Q HA 0.624 4.962 4.340 -0.003 0.000 0.273 184 Q C -1.570 174.465 176.000 0.059 0.000 1.078 184 Q CA -0.897 54.938 55.803 0.055 0.000 0.806 184 Q CB 1.948 30.715 28.738 0.048 0.000 1.332 184 Q HN 0.539 nan 8.270 nan 0.000 0.435 185 N N 1.166 119.842 118.700 -0.038 0.000 2.258 185 N HA 0.596 5.334 4.740 -0.003 0.000 0.299 185 N C -1.623 173.866 175.510 -0.035 0.000 1.047 185 N CA -0.411 52.639 53.050 -0.000 0.000 0.814 185 N CB 2.442 40.862 38.487 -0.112 0.000 1.413 185 N HN 0.760 nan 8.380 nan 0.000 0.478 186 T N -1.384 113.282 114.554 0.185 0.000 2.916 186 T HA 0.608 4.956 4.350 -0.003 0.000 0.298 186 T C -3.112 171.803 174.700 0.357 0.000 1.031 186 T CA -2.145 60.084 62.100 0.216 0.000 0.993 186 T CB 2.100 71.047 68.868 0.131 0.000 1.045 186 T HN 0.117 nan 8.240 nan 0.000 0.454 187 P HA 0.357 nan 4.420 nan 0.000 0.271 187 P C 0.581 177.991 177.300 0.183 0.000 1.218 187 P CA -0.517 62.747 63.100 0.275 0.000 0.780 187 P CB 0.979 32.791 31.700 0.186 0.000 0.901 188 I N 0.322 120.983 120.570 0.152 0.000 2.703 188 I HA 0.065 4.234 4.170 -0.003 0.000 0.259 188 I C 1.675 177.838 176.117 0.077 0.000 1.151 188 I CA 0.708 62.070 61.300 0.104 0.000 1.470 188 I CB -0.439 37.614 38.000 0.088 0.000 1.112 188 I HN 0.414 nan 8.210 nan 0.000 0.437 189 G N 0.829 109.671 108.800 0.069 0.000 2.525 189 G HA2 0.092 4.051 3.960 -0.003 0.000 0.287 189 G HA3 0.092 4.051 3.960 -0.003 0.000 0.287 189 G C 0.094 175.021 174.900 0.045 0.000 1.350 189 G CA -0.000 45.129 45.100 0.049 0.000 1.039 189 G HN 0.328 nan 8.290 nan 0.000 0.513 190 D N -1.229 119.191 120.400 0.032 0.000 2.398 190 D HA 0.150 4.788 4.640 -0.003 0.000 0.210 190 D C 1.134 177.446 176.300 0.020 0.000 1.094 190 D CA -0.059 53.958 54.000 0.028 0.000 0.839 190 D CB -0.033 40.781 40.800 0.022 0.000 0.963 190 D HN 0.468 nan 8.370 nan 0.000 0.506 191 G N 1.733 110.543 108.800 0.016 0.000 2.537 191 G HA2 0.458 4.416 3.960 -0.003 0.000 0.273 191 G HA3 0.458 4.416 3.960 -0.003 0.000 0.273 191 G C -2.171 172.733 174.900 0.006 0.000 1.189 191 G CA -0.903 44.200 45.100 0.006 0.000 0.881 191 G HN 0.004 nan 8.290 nan 0.000 0.535 192 P HA 0.362 nan 4.420 nan 0.000 0.277 192 P C -0.159 177.132 177.300 -0.014 0.000 1.240 192 P CA -0.263 62.838 63.100 0.001 0.000 0.798 192 P CB 1.496 33.194 31.700 -0.004 0.000 0.979 193 V N -0.599 119.315 119.914 -0.000 0.000 3.113 193 V HA 0.540 4.659 4.120 -0.003 0.000 0.316 193 V C -0.283 175.813 176.094 0.002 0.000 1.125 193 V CA -1.291 60.989 62.300 -0.032 0.000 1.026 193 V CB 1.555 33.367 31.823 -0.020 0.000 1.080 193 V HN 0.284 nan 8.190 nan 0.000 0.444 194 L N 2.541 123.752 121.223 -0.021 0.000 2.260 194 L HA 0.454 4.793 4.340 -0.003 0.000 0.289 194 L C -0.460 176.467 176.870 0.096 0.000 1.057 194 L CA -0.266 54.570 54.840 -0.007 0.000 0.811 194 L CB 0.948 42.954 42.059 -0.089 0.000 1.184 194 L HN 0.490 nan 8.230 nan 0.000 0.429 195 L N 6.496 127.763 121.223 0.074 0.000 2.260 195 L HA 0.413 4.751 4.340 -0.003 0.000 0.289 195 L C -1.870 175.058 176.870 0.098 0.000 1.057 195 L CA -1.638 53.247 54.840 0.075 0.000 0.811 195 L CB 0.959 43.048 42.059 0.049 0.000 1.184 195 L HN 0.393 nan 8.230 nan 0.000 0.429 196 P HA 0.254 nan 4.420 nan 0.000 0.282 196 P C -0.961 176.489 177.300 0.250 0.000 1.259 196 P CA -0.697 62.578 63.100 0.291 0.000 0.826 196 P CB 1.365 33.275 31.700 0.351 0.000 1.064 197 D N 0.412 120.981 120.400 0.282 0.000 2.361 197 D HA 0.068 4.707 4.640 -0.003 0.000 0.239 197 D C 0.351 176.724 176.300 0.122 0.000 1.200 197 D CA 0.239 54.293 54.000 0.090 0.000 0.915 197 D CB 0.048 40.825 40.800 -0.038 0.000 1.170 197 D HN 0.330 nan 8.370 nan 0.000 0.444 198 N N 1.510 120.267 118.700 0.095 0.000 2.412 198 N HA 0.055 4.793 4.740 -0.003 0.000 0.258 198 N C 0.152 175.765 175.510 0.171 0.000 1.236 198 N CA 0.321 53.438 53.050 0.110 0.000 0.882 198 N CB 0.376 38.911 38.487 0.080 0.000 1.066 198 N HN 0.480 nan 8.380 nan 0.000 0.465 199 H N 0.085 119.195 119.070 0.067 0.000 2.883 199 H HA 0.275 4.830 4.556 -0.003 0.000 0.277 199 H C -1.579 173.845 175.328 0.160 0.000 1.451 199 H CA -0.889 55.191 56.048 0.054 0.000 1.157 199 H CB 0.690 30.389 29.762 -0.105 0.000 1.851 199 H HN 0.588 nan 8.280 nan 0.000 0.566 200 Y N -0.380 119.898 120.300 -0.038 0.000 2.609 200 Y HA 0.702 5.250 4.550 -0.003 0.000 0.342 200 Y C -1.607 174.187 175.900 -0.177 0.000 1.058 200 Y CA -1.466 56.489 58.100 -0.241 0.000 1.055 200 Y CB 1.583 39.783 38.460 -0.434 0.000 1.292 200 Y HN 0.494 nan 8.280 nan 0.000 0.476 201 L N 2.472 123.611 121.223 -0.140 0.000 2.307 201 L HA 0.553 4.891 4.340 -0.003 0.000 0.284 201 L C -0.533 176.292 176.870 -0.075 0.000 1.023 201 L CA -0.901 53.834 54.840 -0.175 0.000 0.810 201 L CB 1.893 43.851 42.059 -0.169 0.000 1.231 201 L HN 0.699 nan 8.230 nan 0.000 0.423 202 S N 1.321 116.983 115.700 -0.064 0.000 2.422 202 S HA 0.477 4.946 4.470 -0.003 0.000 0.298 202 S C 0.171 174.760 174.600 -0.019 0.000 1.118 202 S CA -0.699 57.513 58.200 0.020 0.000 1.083 202 S CB 1.172 64.413 63.200 0.069 0.000 0.971 202 S HN 0.724 nan 8.310 nan 0.000 0.478 203 T N 0.934 115.473 114.554 -0.025 0.000 2.940 203 T HA 0.748 5.097 4.350 -0.003 0.000 0.288 203 T C -0.972 173.763 174.700 0.058 0.000 1.033 203 T CA -0.955 61.145 62.100 0.001 0.000 1.033 203 T CB 1.403 70.245 68.868 -0.045 0.000 1.079 203 T HN 0.672 nan 8.240 nan 0.000 0.496 204 Q N 0.502 120.368 119.800 0.110 0.000 2.340 204 Q HA 0.697 5.036 4.340 -0.003 0.000 0.276 204 Q C -1.724 174.374 176.000 0.164 0.000 1.048 204 Q CA -0.997 54.894 55.803 0.146 0.000 0.832 204 Q CB 2.047 30.875 28.738 0.149 0.000 1.373 204 Q HN 0.620 nan 8.270 nan 0.000 0.409 205 S N 0.418 116.220 115.700 0.170 0.000 2.569 205 S HA 0.934 5.402 4.470 -0.003 0.000 0.280 205 S C -1.457 173.213 174.600 0.117 0.000 1.111 205 S CA -0.583 57.676 58.200 0.100 0.000 0.887 205 S CB 1.949 65.135 63.200 -0.022 0.000 1.095 205 S HN 0.849 nan 8.310 nan 0.000 0.476 206 A N 2.263 125.120 122.820 0.061 0.000 2.374 206 A HA 0.787 5.105 4.320 -0.003 0.000 0.305 206 A C -1.136 176.443 177.584 -0.009 0.000 1.053 206 A CA -0.639 51.429 52.037 0.051 0.000 0.726 206 A CB 0.651 19.699 19.000 0.079 0.000 1.229 206 A HN 0.734 nan 8.150 nan 0.000 0.431 207 L N 2.276 123.461 121.223 -0.064 0.000 2.322 207 L HA 0.758 5.097 4.340 -0.003 0.000 0.279 207 L C 0.539 177.400 176.870 -0.015 0.000 1.036 207 L CA -0.410 54.332 54.840 -0.163 0.000 0.807 207 L CB 1.801 43.509 42.059 -0.585 0.000 1.226 207 L HN 0.925 nan 8.230 nan 0.000 0.433 208 S N 1.393 117.165 115.700 0.120 0.000 2.705 208 S HA 0.700 5.168 4.470 -0.003 0.000 0.280 208 S C -1.239 173.483 174.600 0.203 0.000 1.174 208 S CA -1.127 57.198 58.200 0.208 0.000 0.823 208 S CB 2.607 65.868 63.200 0.103 0.000 1.162 208 S HN 0.377 nan 8.310 nan 0.000 0.487 209 K N 0.769 121.238 120.400 0.115 0.000 2.328 209 K HA 0.489 4.807 4.320 -0.003 0.000 0.246 209 K C -1.686 175.025 176.600 0.184 0.000 0.955 209 K CA -0.551 55.787 56.287 0.086 0.000 0.817 209 K CB 1.767 34.242 32.500 -0.041 0.000 1.208 209 K HN 0.796 nan 8.250 nan 0.000 0.432 210 D N 3.206 123.826 120.400 0.368 0.000 2.339 210 D HA 0.144 4.782 4.640 -0.003 0.000 0.241 210 D C -1.457 174.864 176.300 0.035 0.000 1.183 210 D CA -2.073 51.976 54.000 0.082 0.000 0.859 210 D CB 1.135 41.866 40.800 -0.115 0.000 1.067 210 D HN 0.068 nan 8.370 nan 0.000 0.484 211 P HA -0.093 nan 4.420 nan 0.000 0.222 211 P C 0.410 177.698 177.300 -0.019 0.000 1.147 211 P CA 0.696 63.801 63.100 0.009 0.000 0.790 211 P CB 0.457 32.159 31.700 0.004 0.000 0.780 212 N N -0.427 118.243 118.700 -0.050 0.000 2.280 212 N HA -0.000 4.738 4.740 -0.003 0.000 0.192 212 N C 0.379 175.828 175.510 -0.101 0.000 1.109 212 N CA 0.262 53.274 53.050 -0.063 0.000 0.855 212 N CB 0.136 38.587 38.487 -0.059 0.000 0.974 212 N HN 0.201 nan 8.380 nan 0.000 0.482 213 E N 1.532 121.626 120.200 -0.175 0.000 2.152 213 E HA 0.128 4.476 4.350 -0.003 0.000 0.285 213 E C 0.541 177.048 176.600 -0.155 0.000 1.043 213 E CA -0.061 56.169 56.400 -0.283 0.000 0.839 213 E CB 0.604 29.857 29.700 -0.745 0.000 1.069 213 E HN -0.174 nan 8.360 nan 0.000 0.399 214 K N 3.565 123.918 120.400 -0.078 0.000 2.361 214 K HA 0.160 4.479 4.320 -0.003 0.000 0.194 214 K C 0.243 176.864 176.600 0.034 0.000 1.032 214 K CA 0.098 56.380 56.287 -0.008 0.000 1.048 214 K CB 0.286 32.779 32.500 -0.011 0.000 0.842 214 K HN 0.405 nan 8.250 nan 0.000 0.526 215 R N 1.503 122.019 120.500 0.026 0.000 2.707 215 R HA 0.050 4.389 4.340 -0.003 0.000 0.270 215 R C 0.001 176.435 176.300 0.223 0.000 1.083 215 R CA -0.439 55.718 56.100 0.095 0.000 1.182 215 R CB 0.276 30.620 30.300 0.073 0.000 1.084 215 R HN -0.078 nan 8.270 nan 0.000 0.528 216 D N 1.721 122.271 120.400 0.250 0.000 2.383 216 D HA 0.022 4.660 4.640 -0.003 0.000 0.252 216 D C -0.524 176.083 176.300 0.512 0.000 1.166 216 D CA 0.615 54.835 54.000 0.367 0.000 0.879 216 D CB 0.358 41.350 40.800 0.321 0.000 1.164 216 D HN 0.523 nan 8.370 nan 0.000 0.462 217 H N 1.530 120.647 119.070 0.078 0.000 2.981 217 H HA 0.508 5.063 4.556 -0.002 0.000 0.327 217 H C -1.683 173.038 175.328 -1.012 0.000 1.342 217 H CA -1.121 54.698 56.048 -0.382 0.000 1.123 217 H CB 0.865 30.521 29.762 -0.177 0.000 1.851 217 H HN 0.422 nan 8.280 nan 0.000 0.531 218 M N 2.275 121.277 119.600 -0.998 0.000 2.324 218 M HA 0.460 4.939 4.480 -0.003 0.000 0.288 218 M C -2.079 174.156 176.300 -0.107 0.000 1.097 218 M CA -0.748 54.167 55.300 -0.641 0.000 0.928 218 M CB 2.073 34.261 32.600 -0.686 0.000 1.648 218 M HN 0.389 nan 8.290 nan 0.000 0.460 219 V N 5.066 124.981 119.914 0.002 0.000 2.435 219 V HA 0.621 4.740 4.120 -0.003 0.000 0.290 219 V C -0.998 175.119 176.094 0.038 0.000 1.030 219 V CA -0.731 61.586 62.300 0.029 0.000 0.881 219 V CB 1.604 33.450 31.823 0.037 0.000 0.983 219 V HN 0.768 nan 8.190 nan 0.000 0.445 220 L N 6.037 127.279 121.223 0.032 0.000 2.381 220 L HA 0.749 5.088 4.340 -0.003 0.000 0.274 220 L C -1.217 175.626 176.870 -0.045 0.000 0.988 220 L CA -0.446 54.410 54.840 0.026 0.000 0.824 220 L CB 1.684 43.837 42.059 0.157 0.000 1.263 220 L HN 0.616 nan 8.230 nan 0.000 0.410 221 L N 4.554 125.738 121.223 -0.065 0.000 2.349 221 L HA 0.662 5.001 4.340 -0.003 0.000 0.278 221 L C -1.091 175.668 176.870 -0.185 0.000 0.996 221 L CA 0.195 54.953 54.840 -0.137 0.000 0.825 221 L CB 1.564 43.596 42.059 -0.045 0.000 1.243 221 L HN 0.726 nan 8.230 nan 0.000 0.412 222 E N 4.581 124.547 120.200 -0.391 0.000 2.314 222 E HA 0.490 4.839 4.350 -0.003 0.000 0.272 222 E C -1.773 174.458 176.600 -0.616 0.000 0.884 222 E CA -0.487 55.731 56.400 -0.304 0.000 0.753 222 E CB 2.358 31.958 29.700 -0.167 0.000 1.213 222 E HN 0.408 nan 8.360 nan 0.000 0.432 223 F N 0.838 120.798 119.950 0.017 0.000 2.547 223 F HA 0.477 5.003 4.527 -0.003 0.000 0.316 223 F C -0.443 175.363 175.800 0.009 0.000 1.121 223 F CA -0.894 57.122 58.000 0.027 0.000 0.911 223 F CB 1.826 40.845 39.000 0.031 0.000 1.179 223 F HN 0.072 nan 8.300 nan 0.000 0.443 224 V N 1.942 121.946 119.914 0.149 0.000 2.623 224 V HA 0.616 4.735 4.120 -0.003 0.000 0.304 224 V C -0.712 175.390 176.094 0.014 0.000 1.054 224 V CA -0.624 61.704 62.300 0.047 0.000 0.882 224 V CB 2.252 34.067 31.823 -0.014 0.000 1.002 224 V HN 0.812 nan 8.190 nan 0.000 0.424 225 T N 3.481 118.008 114.554 -0.045 0.000 2.848 225 T HA 0.705 5.053 4.350 -0.003 0.000 0.285 225 T C 0.093 174.642 174.700 -0.251 0.000 0.995 225 T CA -0.287 61.745 62.100 -0.112 0.000 0.970 225 T CB 1.792 70.620 68.868 -0.067 0.000 0.976 225 T HN 0.984 nan 8.240 nan 0.000 0.441 226 A N 2.311 124.873 122.820 -0.429 0.000 2.425 226 A HA 0.814 5.133 4.320 -0.003 0.000 0.249 226 A C 0.398 177.697 177.584 -0.474 0.000 1.084 226 A CA -0.139 51.543 52.037 -0.591 0.000 0.781 226 A CB -0.045 18.203 19.000 -1.254 0.000 1.019 226 A HN 1.235 nan 8.150 nan 0.000 0.490 227 A N 0.141 122.613 122.820 -0.580 0.000 2.515 227 A HA 0.807 5.126 4.320 -0.003 0.000 0.299 227 A C 0.645 177.854 177.584 -0.625 0.000 1.179 227 A CA -0.020 51.663 52.037 -0.590 0.000 0.656 227 A CB 0.052 18.642 19.000 -0.683 0.000 1.306 227 A HN 2.642 nan 8.150 nan 0.000 0.459 228 G N -1.357 107.259 108.800 -0.308 0.000 2.157 228 G HA2 -0.103 3.856 3.960 -0.003 0.000 0.239 228 G HA3 -0.103 3.856 3.960 -0.003 0.000 0.239 228 G C 0.003 174.946 174.900 0.071 0.000 0.982 228 G CA 0.459 45.589 45.100 0.050 0.000 0.650 228 G HN 1.014 nan 8.290 nan 0.000 0.527 229 I N 0.000 120.589 120.570 0.032 0.000 2.984 229 I HA 0.000 4.168 4.170 -0.003 0.000 0.288 229 I CA 0.000 61.351 61.300 0.086 0.000 1.566 229 I CB 0.000 38.002 38.000 0.004 0.000 1.214 229 I HN 0.000 nan 8.210 nan 0.000 0.494