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 1op8_1_A DATA FIRST_RESID 16 DATA SEQUENCE IIGGNEVTPH SRPYMVLLSL XDRKTIcAGA LIAKDWVLTA AHcNLNKRSQ DATA SEQUENCE VILGAHSITR EEPTKQIMLV KKEFPYPCYD PATREGDLKL LQLTEKAKIN DATA SEQUENCE KYVTILHLPK KGDDVKPGTM cQVAGWGRTH NSASXWSDTL REVNITIIDR DATA SEQUENCE KVcNNHYNPV IGMNMVcAGS LRRDScNGDS GSPLLcEXXX XGVFRGVTSF DATA SEQUENCE GLNKcGDRGP GVYILLKKHL NWIIMTIKGA V 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.155 176.117 0.063 0.000 1.063 16 I CA 0.000 61.335 61.300 0.058 0.000 1.566 16 I CB 0.000 38.008 38.000 0.014 0.000 1.214 17 I N 4.324 124.934 120.570 0.066 0.000 2.474 17 I HA 0.690 4.859 4.170 -0.000 0.000 0.294 17 I C 1.014 177.154 176.117 0.038 0.000 1.005 17 I CA 0.403 61.744 61.300 0.069 0.000 1.113 17 I CB 1.879 39.927 38.000 0.080 0.000 1.289 17 I HN 0.882 nan 8.210 nan 0.000 0.436 18 G N 4.289 113.107 108.800 0.029 0.000 2.147 18 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.244 18 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.244 18 G C 0.162 175.067 174.900 0.009 0.000 1.005 18 G CA 0.167 45.268 45.100 0.003 0.000 0.713 18 G HN 1.135 nan 8.290 nan 0.000 0.515 19 G N -0.771 108.038 108.800 0.015 0.000 3.122 19 G HA2 0.704 4.664 3.960 -0.000 0.000 0.180 19 G HA3 0.704 4.664 3.960 -0.000 0.000 0.180 19 G C -0.486 174.416 174.900 0.003 0.000 1.279 19 G CA -0.336 44.767 45.100 0.005 0.000 0.987 19 G HN 0.509 nan 8.290 nan 0.000 0.589 20 N N -1.144 117.551 118.700 -0.008 0.000 2.494 20 N HA 0.307 5.047 4.740 -0.000 0.000 0.270 20 N C -1.361 174.139 175.510 -0.017 0.000 1.285 20 N CA -0.708 52.338 53.050 -0.005 0.000 0.812 20 N CB 2.802 41.288 38.487 -0.003 0.000 1.557 20 N HN 0.563 nan 8.380 nan 0.000 0.487 21 E N 1.476 121.673 120.200 -0.005 0.000 2.299 21 E HA 0.167 4.517 4.350 -0.000 0.000 0.272 21 E C -0.033 176.574 176.600 0.011 0.000 1.043 21 E CA -0.658 55.744 56.400 0.005 0.000 0.895 21 E CB 0.531 30.252 29.700 0.036 0.000 1.011 21 E HN 0.408 nan 8.360 nan 0.000 0.432 22 V N 2.157 122.068 119.914 -0.004 0.000 3.319 22 V HA 0.223 4.343 4.120 -0.000 0.000 0.303 22 V C 0.401 176.460 176.094 -0.057 0.000 1.094 22 V CA -0.633 61.645 62.300 -0.038 0.000 1.106 22 V CB 1.172 32.942 31.823 -0.088 0.000 1.099 22 V HN 0.635 nan 8.190 nan 0.000 0.476 23 T N 3.727 118.223 114.554 -0.097 0.000 2.870 23 T HA 0.269 4.619 4.350 -0.000 0.000 0.300 23 T C -2.401 172.109 174.700 -0.317 0.000 0.989 23 T CA -0.269 61.746 62.100 -0.142 0.000 1.139 23 T CB 0.527 69.352 68.868 -0.072 0.000 0.920 23 T HN 0.764 nan 8.240 nan 0.000 0.537 24 P HA -0.005 nan 4.420 nan 0.000 0.255 24 P C -0.060 177.002 177.300 -0.396 0.000 1.161 24 P CA 0.639 63.151 63.100 -0.981 0.000 0.768 24 P CB -0.211 31.133 31.700 -0.594 0.000 0.746 25 H N 0.286 119.230 119.070 -0.208 0.000 2.936 25 H HA -0.152 4.404 4.556 -0.000 0.000 0.276 25 H C 0.879 176.201 175.328 -0.010 0.000 1.216 25 H CA 0.959 56.993 56.048 -0.023 0.000 1.132 25 H CB -2.426 27.384 29.762 0.080 0.000 1.303 25 H HN 0.449 nan 8.280 nan 0.000 0.370 26 S N -0.348 115.331 115.700 -0.034 0.000 2.593 26 S HA 0.125 4.595 4.470 -0.000 0.000 0.217 26 S C 0.998 175.555 174.600 -0.071 0.000 0.966 26 S CA -0.246 57.939 58.200 -0.024 0.000 0.914 26 S CB 0.494 63.666 63.200 -0.047 0.000 0.776 26 S HN 0.345 nan 8.310 nan 0.000 0.523 27 R N 1.383 121.782 120.500 -0.168 0.000 2.701 27 R HA 0.275 4.615 4.340 -0.000 0.000 0.281 27 R C -2.452 173.543 176.300 -0.508 0.000 1.367 27 R CA -1.440 54.385 56.100 -0.457 0.000 1.510 27 R CB 0.292 30.251 30.300 -0.569 0.000 1.306 27 R HN 0.271 nan 8.270 nan 0.000 0.682 28 P HA -0.202 nan 4.420 nan 0.000 0.223 28 P C 0.659 177.965 177.300 0.010 0.000 1.140 28 P CA 1.295 64.391 63.100 -0.006 0.000 0.783 28 P CB -0.034 31.714 31.700 0.080 0.000 0.759 29 Y N -3.477 116.855 120.300 0.054 0.000 2.523 29 Y HA 0.305 4.855 4.550 0.001 0.000 0.279 29 Y C 1.254 177.182 175.900 0.046 0.000 1.139 29 Y CA -0.791 57.330 58.100 0.035 0.000 1.296 29 Y CB -1.033 37.419 38.460 -0.014 0.000 1.045 29 Y HN -0.262 nan 8.280 nan 0.000 0.538 30 M N 2.239 121.723 119.600 -0.194 0.000 2.238 30 M HA 0.172 4.652 4.480 -0.000 0.000 0.350 30 M C -0.657 175.764 176.300 0.201 0.000 1.321 30 M CA -0.144 55.165 55.300 0.014 0.000 1.097 30 M CB 1.045 33.581 32.600 -0.106 0.000 1.713 30 M HN -0.009 nan 8.290 nan 0.000 0.455 31 V N 5.365 125.425 119.914 0.243 0.000 2.417 31 V HA 0.401 4.521 4.120 -0.000 0.000 0.291 31 V C -0.432 175.775 176.094 0.187 0.000 1.024 31 V CA -1.031 61.380 62.300 0.184 0.000 0.861 31 V CB 1.842 33.741 31.823 0.127 0.000 0.985 31 V HN 0.710 nan 8.190 nan 0.000 0.436 32 L N 6.729 127.902 121.223 -0.083 0.000 2.264 32 L HA 0.563 4.903 4.340 -0.000 0.000 0.289 32 L C -0.692 176.028 176.870 -0.250 0.000 1.044 32 L CA 0.224 54.796 54.840 -0.446 0.000 0.807 32 L CB 0.777 42.166 42.059 -1.116 0.000 1.192 32 L HN 0.560 nan 8.230 nan 0.000 0.425 33 L N 4.881 126.011 121.223 -0.155 0.000 2.277 33 L HA 0.385 4.725 4.340 -0.000 0.000 0.284 33 L C 0.279 177.062 176.870 -0.146 0.000 1.028 33 L CA -0.290 54.485 54.840 -0.109 0.000 0.835 33 L CB 1.418 43.458 42.059 -0.033 0.000 1.215 33 L HN 0.694 nan 8.230 nan 0.000 0.425 34 S N 4.906 120.500 115.700 -0.175 0.000 2.473 34 S HA 0.459 4.929 4.470 -0.000 0.000 0.312 34 S C 0.257 174.794 174.600 -0.105 0.000 1.087 34 S CA -0.658 57.429 58.200 -0.188 0.000 1.077 34 S CB -0.194 62.871 63.200 -0.224 0.000 1.065 34 S HN 0.399 nan 8.310 nan 0.000 0.510 38 R N -0.317 120.243 120.500 0.099 0.000 2.240 38 R HA 0.205 4.545 4.340 -0.000 0.000 0.203 38 R C 1.157 177.675 176.300 0.363 0.000 1.011 38 R CA 0.692 56.893 56.100 0.169 0.000 1.007 38 R CB -0.271 30.098 30.300 0.115 0.000 0.911 38 R HN 0.380 nan 8.270 nan 0.000 0.468 39 K N 0.384 120.960 120.400 0.292 0.000 2.360 39 K HA 0.118 4.438 4.320 -0.000 0.000 0.196 39 K C 0.485 177.321 176.600 0.393 0.000 1.049 39 K CA 0.455 56.903 56.287 0.269 0.000 1.049 39 K CB 1.054 33.616 32.500 0.103 0.000 0.881 39 K HN 0.258 nan 8.250 nan 0.000 0.542 40 T N -0.647 114.157 114.554 0.417 0.000 2.956 40 T HA 0.628 4.978 4.350 -0.000 0.000 0.312 40 T C -0.424 174.410 174.700 0.223 0.000 1.151 40 T CA -0.929 61.399 62.100 0.381 0.000 1.024 40 T CB 1.924 70.916 68.868 0.207 0.000 1.140 40 T HN -0.001 nan 8.240 nan 0.000 0.473 41 I N -0.962 119.729 120.570 0.203 0.000 3.074 41 I HA 0.906 5.075 4.170 -0.000 0.000 0.310 41 I C -1.195 174.979 176.117 0.096 0.000 1.153 41 I CA -1.141 60.179 61.300 0.034 0.000 0.993 41 I CB 1.221 39.132 38.000 -0.148 0.000 1.237 41 I HN 0.913 nan 8.210 nan 0.000 0.443 42 c N 1.996 120.628 118.600 0.053 0.000 3.259 42 c HA 0.993 5.562 4.570 -0.000 0.000 0.328 42 c C 0.372 174.534 174.090 0.119 0.000 1.425 42 c CA 0.101 56.482 56.329 0.088 0.000 1.465 42 c CB 1.704 44.233 42.510 0.031 0.000 1.890 42 c HN 1.153 nan 8.230 nan 0.000 0.450 43 A N -0.080 122.832 122.820 0.154 0.000 2.387 43 A HA 1.029 5.349 4.320 -0.000 0.000 0.298 43 A C -0.280 177.401 177.584 0.163 0.000 1.165 43 A CA 0.197 52.365 52.037 0.219 0.000 0.814 43 A CB 1.350 20.509 19.000 0.265 0.000 1.357 43 A HN 1.666 nan 8.150 nan 0.000 0.443 44 G N -1.985 106.925 108.800 0.184 0.000 2.606 44 G HA2 0.748 4.708 3.960 -0.000 0.000 0.300 44 G HA3 0.748 4.708 3.960 -0.000 0.000 0.300 44 G C -1.228 173.771 174.900 0.165 0.000 1.360 44 G CA 0.187 45.384 45.100 0.162 0.000 0.783 44 G HN 1.901 nan 8.290 nan 0.000 0.484 45 A N -0.652 122.262 122.820 0.157 0.000 2.422 45 A HA 0.688 5.008 4.320 -0.000 0.000 0.302 45 A C -1.314 176.362 177.584 0.153 0.000 1.041 45 A CA -0.592 51.521 52.037 0.127 0.000 0.708 45 A CB 1.840 20.811 19.000 -0.049 0.000 1.257 45 A HN 1.382 nan 8.150 nan 0.000 0.414 46 L N 4.079 125.396 121.223 0.157 0.000 2.342 46 L HA 0.404 4.744 4.340 -0.000 0.000 0.285 46 L C 0.814 177.769 176.870 0.143 0.000 1.095 46 L CA 0.026 54.958 54.840 0.153 0.000 0.843 46 L CB 0.086 42.229 42.059 0.140 0.000 1.201 46 L HN 0.679 nan 8.230 nan 0.000 0.445 47 I N 2.028 122.700 120.570 0.170 0.000 3.883 47 I HA 0.653 4.823 4.170 -0.000 0.000 0.326 47 I C 0.468 176.645 176.117 0.099 0.000 1.283 47 I CA 0.106 61.490 61.300 0.139 0.000 1.161 47 I CB -0.029 38.075 38.000 0.173 0.000 1.012 47 I HN 0.574 nan 8.210 nan 0.000 0.421 48 A N 0.667 123.579 122.820 0.154 0.000 2.586 48 A HA 0.403 4.723 4.320 -0.000 0.000 0.291 48 A C 0.394 178.073 177.584 0.159 0.000 1.062 48 A CA -0.706 51.425 52.037 0.156 0.000 0.666 48 A CB 0.921 20.073 19.000 0.253 0.000 1.281 48 A HN 0.031 nan 8.150 nan 0.000 0.421 49 K N 0.227 120.699 120.400 0.120 0.000 2.074 49 K HA -0.172 4.148 4.320 -0.000 0.000 0.209 49 K C 0.218 176.851 176.600 0.055 0.000 1.048 49 K CA 2.026 58.360 56.287 0.078 0.000 0.926 49 K CB -0.037 32.497 32.500 0.056 0.000 0.713 49 K HN 0.796 nan 8.250 nan 0.000 0.444 50 D N -1.767 118.666 120.400 0.056 0.000 2.670 50 D HA 0.043 4.683 4.640 -0.000 0.000 0.255 50 D C -0.884 175.182 176.300 -0.391 0.000 1.286 50 D CA -0.326 53.591 54.000 -0.139 0.000 0.830 50 D CB -0.404 40.277 40.800 -0.198 0.000 1.065 50 D HN 0.054 nan 8.370 nan 0.000 0.486 51 W N 0.260 121.574 121.300 0.024 0.000 3.042 51 W HA 0.480 5.141 4.660 0.001 0.000 0.337 51 W C -1.063 175.488 176.519 0.054 0.000 1.086 51 W CA -0.868 56.497 57.345 0.033 0.000 1.236 51 W CB 2.126 31.584 29.460 -0.004 0.000 1.381 51 W HN -0.301 nan 8.180 nan 0.000 0.472 52 V N 4.963 125.045 119.914 0.280 0.000 2.495 52 V HA 0.422 4.541 4.120 -0.000 0.000 0.298 52 V C -0.382 175.869 176.094 0.263 0.000 1.031 52 V CA -1.072 61.361 62.300 0.222 0.000 0.871 52 V CB 1.779 33.682 31.823 0.135 0.000 0.988 52 V HN 0.468 nan 8.190 nan 0.000 0.432 53 L N 4.266 125.643 121.223 0.257 0.000 2.272 53 L HA 0.689 5.029 4.340 -0.000 0.000 0.289 53 L C 0.087 177.097 176.870 0.233 0.000 1.032 53 L CA 0.473 55.477 54.840 0.274 0.000 0.810 53 L CB 1.678 43.935 42.059 0.330 0.000 1.205 53 L HN 0.879 nan 8.230 nan 0.000 0.422 54 T N 2.831 117.501 114.554 0.194 0.000 2.618 54 T HA 0.691 5.040 4.350 -0.000 0.000 0.286 54 T C -0.965 173.774 174.700 0.066 0.000 1.027 54 T CA -0.067 62.109 62.100 0.126 0.000 1.063 54 T CB 1.579 70.495 68.868 0.081 0.000 1.440 54 T HN 0.644 nan 8.240 nan 0.000 0.505 55 A N 0.345 123.144 122.820 -0.034 0.000 2.316 55 A HA 0.721 5.041 4.320 -0.000 0.000 0.284 55 A C 1.410 178.856 177.584 -0.230 0.000 1.115 55 A CA 0.245 52.195 52.037 -0.145 0.000 0.812 55 A CB 0.294 19.126 19.000 -0.281 0.000 1.064 55 A HN 1.119 nan 8.150 nan 0.000 0.489 56 A N 0.932 123.560 122.820 -0.319 0.000 1.969 56 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 56 A C 1.719 179.112 177.584 -0.318 0.000 1.169 56 A CA 1.630 53.408 52.037 -0.433 0.000 0.635 56 A CB -0.911 17.486 19.000 -1.006 0.000 0.810 56 A HN 1.069 nan 8.150 nan 0.000 0.445 57 H N -2.063 116.879 119.070 -0.213 0.000 2.563 57 H HA 0.051 4.606 4.556 -0.002 0.000 0.272 57 H C -0.146 175.199 175.328 0.028 0.000 1.005 57 H CA 0.622 56.670 56.048 -0.000 0.000 1.171 57 H CB -0.807 29.013 29.762 0.097 0.000 1.351 57 H HN 0.308 nan 8.280 nan 0.000 0.602 58 c N 3.211 121.611 118.600 -0.334 0.000 2.383 58 c HA 0.170 4.740 4.570 -0.000 0.000 0.350 58 c C 0.289 174.353 174.090 -0.044 0.000 1.173 58 c CA -0.463 55.761 56.329 -0.173 0.000 1.645 58 c CB -1.982 40.413 42.510 -0.191 0.000 2.221 58 c HN 0.551 nan 8.230 nan 0.000 0.528 59 N N 2.733 121.444 118.700 0.018 0.000 2.497 59 N HA 0.445 5.185 4.740 -0.000 0.000 0.271 59 N C -0.797 174.721 175.510 0.014 0.000 1.142 59 N CA -0.569 52.496 53.050 0.026 0.000 0.965 59 N CB 0.666 39.183 38.487 0.050 0.000 1.077 59 N HN 0.396 nan 8.380 nan 0.000 0.462 60 L N 2.186 123.411 121.223 0.003 0.000 2.334 60 L HA 0.464 4.804 4.340 -0.000 0.000 0.273 60 L C -0.119 176.747 176.870 -0.007 0.000 1.013 60 L CA -0.694 54.142 54.840 -0.007 0.000 0.816 60 L CB 1.523 43.571 42.059 -0.018 0.000 1.278 60 L HN 0.678 nan 8.230 nan 0.000 0.431 61 N N -0.703 117.991 118.700 -0.010 0.000 2.509 61 N HA 0.373 5.113 4.740 -0.000 0.000 0.280 61 N C 0.212 175.711 175.510 -0.018 0.000 1.306 61 N CA -0.993 52.051 53.050 -0.010 0.000 0.782 61 N CB 0.825 39.311 38.487 -0.001 0.000 1.493 61 N HN 0.512 nan 8.380 nan 0.000 0.498 62 K N -0.126 120.264 120.400 -0.018 0.000 2.207 62 K HA -0.257 4.062 4.320 -0.000 0.000 0.208 62 K C 0.455 177.040 176.600 -0.025 0.000 1.046 62 K CA 1.470 57.744 56.287 -0.022 0.000 0.929 62 K CB -0.270 32.219 32.500 -0.017 0.000 0.720 62 K HN 0.522 nan 8.250 nan 0.000 0.463 63 R N 1.100 121.587 120.500 -0.022 0.000 2.552 63 R HA 0.230 4.570 4.340 -0.000 0.000 0.314 63 R C -0.429 175.850 176.300 -0.035 0.000 1.041 63 R CA -0.314 55.770 56.100 -0.027 0.000 1.076 63 R CB 0.950 31.237 30.300 -0.021 0.000 1.290 63 R HN 0.042 nan 8.270 nan 0.000 0.563 64 S N 1.377 117.056 115.700 -0.036 0.000 2.584 64 S HA 0.212 4.682 4.470 -0.000 0.000 0.273 64 S C -0.080 174.487 174.600 -0.056 0.000 1.311 64 S CA -0.243 57.931 58.200 -0.045 0.000 1.034 64 S CB 1.202 64.380 63.200 -0.037 0.000 0.939 64 S HN 0.179 nan 8.310 nan 0.000 0.513 65 Q N 1.035 120.791 119.800 -0.073 0.000 2.356 65 Q HA 0.478 4.818 4.340 -0.000 0.000 0.270 65 Q C -1.426 174.519 176.000 -0.091 0.000 1.058 65 Q CA -0.709 55.046 55.803 -0.081 0.000 0.802 65 Q CB 2.145 30.827 28.738 -0.093 0.000 1.303 65 Q HN 0.379 nan 8.270 nan 0.000 0.444 66 V N 4.352 124.221 119.914 -0.075 0.000 2.288 66 V HA 0.294 4.414 4.120 -0.000 0.000 0.266 66 V C -0.206 175.844 176.094 -0.074 0.000 1.048 66 V CA -0.250 62.010 62.300 -0.066 0.000 0.842 66 V CB 0.145 31.943 31.823 -0.041 0.000 1.064 66 V HN 0.643 nan 8.190 nan 0.000 0.472 67 I N 6.000 126.502 120.570 -0.114 0.000 2.352 67 I HA 0.304 4.474 4.170 -0.000 0.000 0.290 67 I C -0.339 175.735 176.117 -0.071 0.000 1.036 67 I CA -0.216 61.013 61.300 -0.117 0.000 1.336 67 I CB 1.151 39.030 38.000 -0.202 0.000 1.407 67 I HN 0.333 nan 8.210 nan 0.000 0.497 68 L N 4.411 125.624 121.223 -0.017 0.000 2.332 68 L HA 0.584 4.924 4.340 -0.000 0.000 0.269 68 L C 1.097 178.013 176.870 0.076 0.000 1.016 68 L CA -0.215 54.649 54.840 0.040 0.000 0.809 68 L CB 1.208 43.296 42.059 0.048 0.000 1.280 68 L HN 0.775 nan 8.230 nan 0.000 0.447 69 G N 0.747 109.630 108.800 0.137 0.000 2.341 69 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.292 69 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.292 69 G C 0.237 175.298 174.900 0.269 0.000 1.021 69 G CA 0.486 45.717 45.100 0.219 0.000 0.905 69 G HN 0.928 nan 8.290 nan 0.000 0.508 70 A N -1.541 121.407 122.820 0.213 0.000 2.256 70 A HA 0.885 5.205 4.320 -0.000 0.000 0.318 70 A C 0.575 178.335 177.584 0.293 0.000 1.103 70 A CA 0.691 52.839 52.037 0.185 0.000 0.860 70 A CB 1.166 20.149 19.000 -0.028 0.000 1.182 70 A HN 1.240 nan 8.150 nan 0.000 0.501 71 H N -0.895 118.246 119.070 0.119 0.000 2.612 71 H HA 0.252 4.807 4.556 -0.001 0.000 0.193 71 H C 0.246 175.742 175.328 0.280 0.000 0.875 71 H CA 0.925 57.035 56.048 0.103 0.000 0.923 71 H CB 0.103 29.691 29.762 -0.290 0.000 1.170 71 H HN 0.675 nan 8.280 nan 0.000 0.459 72 S N -0.065 115.651 115.700 0.025 0.000 2.501 72 S HA 0.427 4.896 4.470 -0.000 0.000 0.301 72 S C 1.184 175.709 174.600 -0.124 0.000 1.096 72 S CA -0.604 57.556 58.200 -0.066 0.000 1.063 72 S CB 0.660 63.831 63.200 -0.049 0.000 1.042 72 S HN 0.343 nan 8.310 nan 0.000 0.494 73 I N 2.826 123.278 120.570 -0.197 0.000 2.277 73 I HA -0.065 4.105 4.170 -0.000 0.000 0.243 73 I C 2.612 178.603 176.117 -0.211 0.000 1.094 73 I CA 1.343 62.447 61.300 -0.326 0.000 1.393 73 I CB -0.646 37.102 38.000 -0.420 0.000 1.078 73 I HN 0.840 nan 8.210 nan 0.000 0.417 74 T N -0.983 113.490 114.554 -0.136 0.000 2.684 74 T HA 0.024 4.374 4.350 -0.000 0.000 0.253 74 T C 1.326 175.991 174.700 -0.059 0.000 1.057 74 T CA -0.030 62.019 62.100 -0.085 0.000 1.162 74 T CB -0.391 68.450 68.868 -0.045 0.000 0.868 74 T HN 0.007 nan 8.240 nan 0.000 0.409 75 R N 2.516 122.994 120.500 -0.037 0.000 2.644 75 R HA 0.114 4.454 4.340 -0.000 0.000 0.265 75 R C 0.083 176.373 176.300 -0.017 0.000 0.985 75 R CA 0.257 56.348 56.100 -0.015 0.000 1.097 75 R CB 0.018 30.321 30.300 0.006 0.000 0.931 75 R HN 0.575 nan 8.270 nan 0.000 0.419 76 E N 1.961 122.155 120.200 -0.009 0.000 2.259 76 E HA 0.077 4.427 4.350 -0.000 0.000 0.281 76 E C -0.892 175.710 176.600 0.003 0.000 1.027 76 E CA 0.049 56.442 56.400 -0.011 0.000 0.838 76 E CB 0.721 30.412 29.700 -0.014 0.000 1.066 76 E HN 0.315 nan 8.360 nan 0.000 0.401 77 E N 4.964 125.167 120.200 0.005 0.000 2.272 77 E HA 0.213 4.563 4.350 -0.000 0.000 0.269 77 E C -1.934 174.656 176.600 -0.017 0.000 0.877 77 E CA -1.859 54.550 56.400 0.015 0.000 0.755 77 E CB 1.773 31.526 29.700 0.088 0.000 1.192 77 E HN 0.437 nan 8.360 nan 0.000 0.422 78 P HA -0.099 nan 4.420 nan 0.000 0.236 78 P C 0.958 178.210 177.300 -0.080 0.000 1.177 78 P CA 0.908 63.970 63.100 -0.063 0.000 0.773 78 P CB 0.140 31.794 31.700 -0.076 0.000 0.878 79 T N -3.975 110.505 114.554 -0.123 0.000 3.107 79 T HA 0.151 4.501 4.350 -0.000 0.000 0.249 79 T C 0.779 175.485 174.700 0.009 0.000 1.096 79 T CA -0.160 61.867 62.100 -0.122 0.000 1.012 79 T CB -0.257 68.373 68.868 -0.397 0.000 0.977 79 T HN 0.028 nan 8.240 nan 0.000 0.527 80 K N 1.866 122.276 120.400 0.016 0.000 2.249 80 K HA 0.286 4.606 4.320 -0.000 0.000 0.280 80 K C -0.175 176.430 176.600 0.008 0.000 1.033 80 K CA -0.094 56.208 56.287 0.024 0.000 0.946 80 K CB 0.760 33.261 32.500 0.002 0.000 1.005 80 K HN 0.354 nan 8.250 nan 0.000 0.469 81 Q N 3.273 123.079 119.800 0.010 0.000 2.700 81 Q HA 0.263 4.603 4.340 -0.000 0.000 0.249 81 Q C -0.621 175.368 176.000 -0.017 0.000 1.033 81 Q CA -0.294 55.510 55.803 0.001 0.000 0.804 81 Q CB 0.665 29.413 28.738 0.017 0.000 1.164 81 Q HN 0.503 nan 8.270 nan 0.000 0.500 82 I N 3.024 123.575 120.570 -0.032 0.000 2.752 82 I HA -0.053 4.117 4.170 -0.000 0.000 0.286 82 I C 0.219 176.311 176.117 -0.042 0.000 1.180 82 I CA 0.713 61.985 61.300 -0.047 0.000 1.404 82 I CB -0.008 37.960 38.000 -0.053 0.000 1.389 82 I HN 0.357 nan 8.210 nan 0.000 0.549 83 M N 7.165 126.738 119.600 -0.046 0.000 2.849 83 M HA 0.655 5.135 4.480 -0.000 0.000 0.299 83 M C -0.450 175.819 176.300 -0.052 0.000 1.223 83 M CA -0.824 54.449 55.300 -0.045 0.000 0.856 83 M CB 1.520 34.095 32.600 -0.041 0.000 1.680 83 M HN 0.326 nan 8.290 nan 0.000 0.506 84 L N 0.208 121.398 121.223 -0.055 0.000 2.409 84 L HA 0.619 4.959 4.340 -0.000 0.000 0.262 84 L C -0.609 176.219 176.870 -0.069 0.000 0.992 84 L CA -1.141 53.664 54.840 -0.058 0.000 0.817 84 L CB 2.303 44.330 42.059 -0.052 0.000 1.350 84 L HN 0.411 nan 8.230 nan 0.000 0.411 85 V N 2.666 122.538 119.914 -0.069 0.000 2.455 85 V HA 0.124 4.244 4.120 -0.000 0.000 0.273 85 V C 0.938 176.976 176.094 -0.093 0.000 1.045 85 V CA 0.164 62.413 62.300 -0.085 0.000 0.976 85 V CB 1.250 33.029 31.823 -0.073 0.000 0.993 85 V HN 0.878 nan 8.190 nan 0.000 0.475 86 K N 5.242 125.573 120.400 -0.114 0.000 2.186 86 K HA 0.154 4.474 4.320 -0.000 0.000 0.202 86 K C 0.578 177.107 176.600 -0.117 0.000 1.052 86 K CA 0.737 56.963 56.287 -0.102 0.000 0.965 86 K CB 0.174 32.612 32.500 -0.103 0.000 0.746 86 K HN 0.693 nan 8.250 nan 0.000 0.457 87 K N 0.757 121.054 120.400 -0.172 0.000 2.580 87 K HA 0.106 4.426 4.320 -0.000 0.000 0.258 87 K C -1.806 174.506 176.600 -0.479 0.000 0.936 87 K CA -0.444 55.657 56.287 -0.309 0.000 0.852 87 K CB 1.692 33.991 32.500 -0.334 0.000 1.329 87 K HN -0.045 nan 8.250 nan 0.000 0.430 88 E N 2.880 122.814 120.200 -0.443 0.000 2.283 88 E HA 0.248 4.598 4.350 -0.000 0.000 0.278 88 E C -1.020 175.274 176.600 -0.510 0.000 1.027 88 E CA -0.389 55.821 56.400 -0.315 0.000 0.843 88 E CB 0.802 30.429 29.700 -0.123 0.000 1.062 88 E HN 0.267 nan 8.360 nan 0.000 0.401 89 F N 3.902 123.989 119.950 0.228 0.000 2.449 89 F HA 0.239 4.765 4.527 -0.002 0.000 0.344 89 F C -2.055 174.034 175.800 0.481 0.000 1.180 89 F CA -2.268 55.932 58.000 0.334 0.000 1.209 89 F CB 0.884 40.089 39.000 0.341 0.000 1.440 89 F HN 0.185 nan 8.300 nan 0.000 0.526 90 P HA -0.052 nan 4.420 nan 0.000 0.274 90 P C -0.564 176.881 177.300 0.241 0.000 1.231 90 P CA -0.221 63.050 63.100 0.285 0.000 0.790 90 P CB 0.982 32.767 31.700 0.141 0.000 0.951 91 Y N 5.178 125.300 120.300 -0.297 0.000 2.745 91 Y HA -0.008 4.537 4.550 -0.008 0.000 0.335 91 Y C -0.847 174.874 175.900 -0.299 0.000 1.212 91 Y CA -1.420 56.186 58.100 -0.824 0.000 1.535 91 Y CB -0.266 37.725 38.460 -0.781 0.000 1.220 91 Y HN 0.348 nan 8.280 nan 0.000 0.531 92 P HA -0.207 nan 4.420 nan 0.000 0.218 92 P C 0.414 177.495 177.300 -0.365 0.000 1.146 92 P CA 1.560 64.444 63.100 -0.360 0.000 0.813 92 P CB 0.068 31.601 31.700 -0.278 0.000 0.778 93 C N -1.267 117.627 119.300 -0.678 0.000 2.548 93 C HA 0.277 4.737 4.460 -0.000 0.000 0.297 93 C C 0.596 175.666 174.990 0.135 0.000 1.422 93 C CA -0.911 57.962 59.018 -0.242 0.000 1.785 93 C CB -2.457 25.156 27.740 -0.213 0.000 2.593 93 C HN 0.235 nan 8.230 nan 0.000 0.545 94 Y N 1.654 122.003 120.300 0.082 0.000 2.402 94 Y HA 0.325 4.872 4.550 -0.004 0.000 0.333 94 Y C 0.156 176.091 175.900 0.059 0.000 1.076 94 Y CA 0.319 58.512 58.100 0.155 0.000 1.299 94 Y CB 0.302 38.829 38.460 0.111 0.000 1.197 94 Y HN 0.281 nan 8.280 nan 0.000 0.517 95 D N 9.283 129.435 120.400 -0.412 0.000 2.454 95 D HA 0.189 4.829 4.640 -0.000 0.000 0.225 95 D C -1.928 173.919 176.300 -0.756 0.000 1.081 95 D CA -2.366 51.337 54.000 -0.495 0.000 0.864 95 D CB 1.792 42.477 40.800 -0.193 0.000 1.040 95 D HN 0.443 nan 8.370 nan 0.000 0.517 96 P HA -0.094 nan 4.420 nan 0.000 0.225 96 P C 0.998 178.142 177.300 -0.260 0.000 1.148 96 P CA 0.463 63.236 63.100 -0.545 0.000 0.779 96 P CB 0.445 31.953 31.700 -0.321 0.000 0.780 97 A N 0.713 123.389 122.820 -0.240 0.000 1.872 97 A HA -0.077 4.243 4.320 -0.000 0.000 0.214 97 A C 2.099 179.569 177.584 -0.191 0.000 1.187 97 A CA 2.287 54.220 52.037 -0.173 0.000 0.614 97 A CB -1.514 17.404 19.000 -0.135 0.000 0.826 97 A HN 0.364 nan 8.150 nan 0.000 0.442 98 T N -5.099 109.344 114.554 -0.186 0.000 3.174 98 T HA 0.258 4.608 4.350 -0.000 0.000 0.269 98 T C 0.579 175.168 174.700 -0.185 0.000 1.017 98 T CA -0.006 61.981 62.100 -0.188 0.000 0.899 98 T CB -0.006 68.799 68.868 -0.106 0.000 1.077 98 T HN 0.343 nan 8.240 nan 0.000 0.552 99 R N 0.622 121.027 120.500 -0.158 0.000 3.847 99 R HA -0.148 4.192 4.340 -0.000 0.000 0.304 99 R C -0.094 176.310 176.300 0.174 0.000 1.203 99 R CA 0.761 56.886 56.100 0.041 0.000 0.835 99 R CB -2.125 28.103 30.300 -0.121 0.000 1.253 99 R HN 0.777 nan 8.270 nan 0.000 0.516 100 E N 0.476 120.726 120.200 0.082 0.000 2.384 100 E HA 0.226 4.576 4.350 -0.000 0.000 0.266 100 E C 0.826 177.546 176.600 0.201 0.000 1.012 100 E CA 0.880 57.350 56.400 0.117 0.000 0.901 100 E CB 0.369 30.104 29.700 0.058 0.000 0.967 100 E HN 0.347 nan 8.360 nan 0.000 0.435 101 G N 4.509 113.367 108.800 0.097 0.000 2.372 101 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.297 101 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.297 101 G C -0.291 174.608 174.900 -0.002 0.000 1.005 101 G CA 0.621 45.630 45.100 -0.152 0.000 1.173 101 G HN 0.642 nan 8.290 nan 0.000 0.511 102 D N 0.256 120.659 120.400 0.005 0.000 2.483 102 D HA 0.510 5.150 4.640 -0.000 0.000 0.220 102 D C 0.555 176.717 176.300 -0.231 0.000 1.173 102 D CA -0.007 53.940 54.000 -0.088 0.000 0.964 102 D CB -0.178 40.714 40.800 0.153 0.000 1.046 102 D HN 0.414 nan 8.370 nan 0.000 0.517 103 L N 2.349 123.377 121.223 -0.324 0.000 2.506 103 L HA 0.515 4.855 4.340 -0.000 0.000 0.257 103 L C -0.499 176.354 176.870 -0.030 0.000 0.964 103 L CA -0.938 53.801 54.840 -0.169 0.000 0.836 103 L CB 2.530 44.442 42.059 -0.246 0.000 1.384 103 L HN 0.040 nan 8.230 nan 0.000 0.410 104 K N 2.602 123.108 120.400 0.178 0.000 2.565 104 K HA 0.544 4.864 4.320 -0.000 0.000 0.251 104 K C -1.974 174.871 176.600 0.408 0.000 0.956 104 K CA -0.554 55.925 56.287 0.321 0.000 0.809 104 K CB 2.020 34.595 32.500 0.124 0.000 1.267 104 K HN 0.516 nan 8.250 nan 0.000 0.438 105 L N 5.533 127.091 121.223 0.558 0.000 2.275 105 L HA 0.448 4.788 4.340 -0.000 0.000 0.288 105 L C -0.561 176.624 176.870 0.524 0.000 1.046 105 L CA -0.834 54.306 54.840 0.499 0.000 0.805 105 L CB 0.971 43.271 42.059 0.401 0.000 1.193 105 L HN 0.464 nan 8.230 nan 0.000 0.426 106 L N 4.258 125.703 121.223 0.371 0.000 2.287 106 L HA 0.421 4.761 4.340 -0.000 0.000 0.287 106 L C -0.127 176.730 176.870 -0.021 0.000 1.022 106 L CA -0.343 54.598 54.840 0.169 0.000 0.814 106 L CB 1.551 43.657 42.059 0.079 0.000 1.217 106 L HN 0.597 nan 8.230 nan 0.000 0.420 107 Q N 3.942 123.617 119.800 -0.209 0.000 2.274 107 Q HA 0.501 4.841 4.340 -0.000 0.000 0.256 107 Q C -1.181 174.597 176.000 -0.369 0.000 0.927 107 Q CA -0.634 54.761 55.803 -0.679 0.000 0.939 107 Q CB 1.250 29.643 28.738 -0.575 0.000 1.201 107 Q HN 0.578 nan 8.270 nan 0.000 0.426 108 L N 2.898 123.899 121.223 -0.371 0.000 2.375 108 L HA 0.234 4.574 4.340 -0.000 0.000 0.271 108 L C 1.781 178.546 176.870 -0.175 0.000 1.107 108 L CA -0.358 54.358 54.840 -0.206 0.000 0.806 108 L CB 1.105 43.072 42.059 -0.153 0.000 1.146 108 L HN 0.859 nan 8.230 nan 0.000 0.447 109 T N -1.568 112.916 114.554 -0.116 0.000 2.849 109 T HA -0.059 4.291 4.350 -0.000 0.000 0.270 109 T C 0.483 175.138 174.700 -0.074 0.000 1.066 109 T CA 0.958 63.007 62.100 -0.086 0.000 1.130 109 T CB -0.138 68.693 68.868 -0.063 0.000 0.864 109 T HN 0.654 nan 8.240 nan 0.000 0.481 110 E N 0.105 120.260 120.200 -0.074 0.000 2.356 110 E HA 0.420 4.770 4.350 -0.000 0.000 0.275 110 E C -1.135 175.432 176.600 -0.055 0.000 0.904 110 E CA -1.019 55.348 56.400 -0.055 0.000 0.757 110 E CB 2.130 31.808 29.700 -0.037 0.000 1.232 110 E HN 0.225 nan 8.360 nan 0.000 0.442 111 K N 0.830 121.206 120.400 -0.039 0.000 2.258 111 K HA 0.449 4.769 4.320 -0.000 0.000 0.264 111 K C -0.075 176.519 176.600 -0.009 0.000 1.007 111 K CA -0.296 55.976 56.287 -0.024 0.000 0.941 111 K CB 0.810 33.307 32.500 -0.006 0.000 0.966 111 K HN 0.482 nan 8.250 nan 0.000 0.480 112 A N 2.047 124.869 122.820 0.004 0.000 2.287 112 A HA 0.230 4.550 4.320 -0.000 0.000 0.273 112 A C -0.508 177.088 177.584 0.020 0.000 1.091 112 A CA -0.404 51.642 52.037 0.015 0.000 0.817 112 A CB 0.305 19.322 19.000 0.028 0.000 1.069 112 A HN 0.541 nan 8.150 nan 0.000 0.492 113 K N 1.569 121.983 120.400 0.024 0.000 2.231 113 K HA 0.301 4.621 4.320 -0.000 0.000 0.275 113 K C -0.551 176.067 176.600 0.030 0.000 1.105 113 K CA -0.093 56.209 56.287 0.024 0.000 0.931 113 K CB 0.160 32.674 32.500 0.025 0.000 1.296 113 K HN 0.470 nan 8.250 nan 0.000 0.446 114 I N 4.060 124.645 120.570 0.026 0.000 2.664 114 I HA -0.064 4.106 4.170 -0.000 0.000 0.284 114 I C 0.466 176.586 176.117 0.005 0.000 1.154 114 I CA 0.295 61.609 61.300 0.024 0.000 1.402 114 I CB -1.170 36.843 38.000 0.023 0.000 1.395 114 I HN 0.686 nan 8.210 nan 0.000 0.545 115 N N 5.285 123.980 118.700 -0.009 0.000 3.387 115 N HA 0.269 5.009 4.740 -0.000 0.000 0.322 115 N C 0.397 175.808 175.510 -0.165 0.000 1.588 115 N CA -0.891 52.116 53.050 -0.072 0.000 0.778 115 N CB 0.863 39.325 38.487 -0.042 0.000 1.883 115 N HN 0.282 nan 8.380 nan 0.000 0.628 116 K N -1.137 119.027 120.400 -0.393 0.000 2.209 116 K HA -0.075 4.245 4.320 -0.000 0.000 0.204 116 K C 0.050 176.326 176.600 -0.539 0.000 1.048 116 K CA 1.322 57.275 56.287 -0.558 0.000 0.940 116 K CB -0.245 31.736 32.500 -0.865 0.000 0.729 116 K HN 0.645 nan 8.250 nan 0.000 0.451 117 Y N -0.474 119.827 120.300 0.001 0.000 2.555 117 Y HA 0.262 4.812 4.550 -0.000 0.000 0.259 117 Y C -0.407 175.527 175.900 0.057 0.000 1.179 117 Y CA -0.816 57.297 58.100 0.022 0.000 1.230 117 Y CB 1.057 39.473 38.460 -0.074 0.000 1.146 117 Y HN -0.278 nan 8.280 nan 0.000 0.526 118 V N 1.127 121.106 119.914 0.107 0.000 2.559 118 V HA 0.335 4.455 4.120 -0.000 0.000 0.289 118 V C -0.286 175.856 176.094 0.080 0.000 1.036 118 V CA -0.709 61.655 62.300 0.106 0.000 0.887 118 V CB 1.557 33.440 31.823 0.101 0.000 1.022 118 V HN 0.324 nan 8.190 nan 0.000 0.442 119 T N 2.190 116.811 114.554 0.112 0.000 2.910 119 T HA 0.829 5.179 4.350 -0.000 0.000 0.287 119 T C -0.554 174.237 174.700 0.151 0.000 1.050 119 T CA -0.833 61.342 62.100 0.125 0.000 1.011 119 T CB 2.279 71.239 68.868 0.153 0.000 1.195 119 T HN 0.263 nan 8.240 nan 0.000 0.540 120 I N 1.390 122.039 120.570 0.132 0.000 2.354 120 I HA 0.365 4.535 4.170 -0.000 0.000 0.292 120 I C -0.785 175.407 176.117 0.125 0.000 0.989 120 I CA -1.093 60.268 61.300 0.102 0.000 1.188 120 I CB 1.665 39.680 38.000 0.025 0.000 1.342 120 I HN 0.452 nan 8.210 nan 0.000 0.457 121 L N 7.443 128.715 121.223 0.081 0.000 2.319 121 L HA 0.305 4.645 4.340 -0.000 0.000 0.280 121 L C -0.179 176.766 176.870 0.125 0.000 1.099 121 L CA 0.105 54.939 54.840 -0.010 0.000 0.828 121 L CB 0.071 41.942 42.059 -0.314 0.000 1.150 121 L HN 0.401 nan 8.230 nan 0.000 0.442 122 H N 4.334 123.400 119.070 -0.008 0.000 2.732 122 H HA 0.311 4.866 4.556 -0.001 0.000 0.351 122 H C -0.228 175.188 175.328 0.147 0.000 1.090 122 H CA -0.178 55.902 56.048 0.053 0.000 1.431 122 H CB 0.447 30.220 29.762 0.019 0.000 1.447 122 H HN 0.534 nan 8.280 nan 0.000 0.582 123 L N 4.416 125.760 121.223 0.201 0.000 2.436 123 L HA 0.245 4.585 4.340 -0.000 0.000 0.265 123 L C -1.715 175.206 176.870 0.086 0.000 1.168 123 L CA -1.951 52.967 54.840 0.131 0.000 0.815 123 L CB 0.287 42.361 42.059 0.026 0.000 1.109 123 L HN 0.498 nan 8.230 nan 0.000 0.462 124 P HA 0.009 nan 4.420 nan 0.000 0.268 124 P C -0.159 177.143 177.300 0.004 0.000 1.208 124 P CA -0.229 62.874 63.100 0.004 0.000 0.777 124 P CB 0.723 32.393 31.700 -0.051 0.000 0.875 125 K N 2.017 122.422 120.400 0.008 0.000 2.044 125 K HA 0.032 4.352 4.320 -0.000 0.000 0.204 125 K C 0.122 176.717 176.600 -0.007 0.000 1.049 125 K CA 1.635 57.925 56.287 0.005 0.000 0.945 125 K CB 0.114 32.618 32.500 0.007 0.000 0.724 125 K HN 0.319 nan 8.250 nan 0.000 0.440 126 K N -0.671 119.722 120.400 -0.011 0.000 2.270 126 K HA 0.396 4.716 4.320 -0.000 0.000 0.255 126 K C -0.289 176.298 176.600 -0.023 0.000 0.936 126 K CA -0.395 55.883 56.287 -0.016 0.000 0.809 126 K CB 1.938 34.429 32.500 -0.014 0.000 1.131 126 K HN 0.133 nan 8.250 nan 0.000 0.427 127 G N 3.031 111.816 108.800 -0.026 0.000 3.284 127 G HA2 -0.016 3.943 3.960 -0.000 0.000 0.251 127 G HA3 -0.016 3.943 3.960 -0.000 0.000 0.251 127 G C -0.299 174.581 174.900 -0.032 0.000 0.913 127 G CA -0.241 44.838 45.100 -0.034 0.000 1.947 127 G HN 0.515 nan 8.290 nan 0.000 0.635 128 D N 0.083 120.467 120.400 -0.027 0.000 2.384 128 D HA 0.193 4.833 4.640 -0.000 0.000 0.244 128 D C -0.325 175.961 176.300 -0.022 0.000 1.251 128 D CA 0.018 54.004 54.000 -0.022 0.000 0.961 128 D CB 1.223 42.012 40.800 -0.018 0.000 1.116 128 D HN 0.225 nan 8.370 nan 0.000 0.484 129 D N 0.064 120.453 120.400 -0.018 0.000 2.381 129 D HA 0.234 4.874 4.640 -0.000 0.000 0.235 129 D C -0.540 175.752 176.300 -0.013 0.000 1.068 129 D CA -0.773 53.218 54.000 -0.015 0.000 0.832 129 D CB 1.049 41.842 40.800 -0.013 0.000 1.101 129 D HN 0.131 nan 8.370 nan 0.000 0.515 130 V N 2.232 122.138 119.914 -0.014 0.000 2.644 130 V HA 0.098 4.218 4.120 -0.000 0.000 0.305 130 V C 0.562 176.648 176.094 -0.014 0.000 1.053 130 V CA -0.395 61.895 62.300 -0.016 0.000 1.186 130 V CB 0.181 31.990 31.823 -0.023 0.000 0.895 130 V HN 0.553 nan 8.190 nan 0.000 0.490 131 K N 5.736 126.128 120.400 -0.013 0.000 2.326 131 K HA 0.332 4.652 4.320 -0.000 0.000 0.275 131 K C -2.413 174.180 176.600 -0.012 0.000 1.018 131 K CA -1.561 54.719 56.287 -0.011 0.000 0.962 131 K CB 0.560 33.053 32.500 -0.010 0.000 0.953 131 K HN 0.596 nan 8.250 nan 0.000 0.475 132 P HA 0.002 nan 4.420 nan 0.000 0.264 132 P C 0.086 177.380 177.300 -0.010 0.000 1.193 132 P CA 0.882 63.976 63.100 -0.010 0.000 0.763 132 P CB 0.751 32.445 31.700 -0.010 0.000 0.810 133 G N 1.578 110.372 108.800 -0.010 0.000 2.213 133 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.226 133 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.226 133 G C 0.354 175.247 174.900 -0.012 0.000 0.992 133 G CA -0.129 44.966 45.100 -0.009 0.000 0.632 133 G HN 0.569 nan 8.290 nan 0.000 0.511 134 T N 2.835 117.380 114.554 -0.016 0.000 2.940 134 T HA 0.460 4.810 4.350 -0.000 0.000 0.309 134 T C 0.924 175.610 174.700 -0.023 0.000 1.056 134 T CA 0.436 62.524 62.100 -0.019 0.000 1.137 134 T CB 0.684 69.538 68.868 -0.023 0.000 0.976 134 T HN 0.309 nan 8.240 nan 0.000 0.547 135 M N 2.748 122.334 119.600 -0.022 0.000 2.180 135 M HA 0.381 4.861 4.480 -0.000 0.000 0.358 135 M C -0.399 175.881 176.300 -0.034 0.000 1.233 135 M CA -0.380 54.906 55.300 -0.024 0.000 1.114 135 M CB 0.354 32.944 32.600 -0.018 0.000 1.594 135 M HN 0.650 nan 8.290 nan 0.000 0.467 136 c N 1.139 119.712 118.600 -0.044 0.000 3.285 136 c HA 0.767 5.337 4.570 -0.000 0.000 0.320 136 c C -0.768 173.290 174.090 -0.054 0.000 1.411 136 c CA -0.905 55.387 56.329 -0.061 0.000 1.429 136 c CB 2.438 44.883 42.510 -0.109 0.000 1.812 136 c HN 0.850 nan 8.230 nan 0.000 0.454 137 Q N 0.061 119.828 119.800 -0.056 0.000 2.565 137 Q HA 0.871 5.211 4.340 -0.000 0.000 0.294 137 Q C -1.902 174.079 176.000 -0.032 0.000 1.005 137 Q CA -0.609 55.174 55.803 -0.032 0.000 0.771 137 Q CB 1.739 30.471 28.738 -0.011 0.000 1.486 137 Q HN 0.608 nan 8.270 nan 0.000 0.422 138 V N -0.626 119.287 119.914 -0.002 0.000 2.817 138 V HA 0.792 4.912 4.120 -0.000 0.000 0.303 138 V C -0.917 175.182 176.094 0.009 0.000 1.151 138 V CA -0.605 61.713 62.300 0.031 0.000 0.929 138 V CB 1.429 33.313 31.823 0.101 0.000 1.030 138 V HN 1.036 nan 8.190 nan 0.000 0.427 139 A N 2.521 125.329 122.820 -0.019 0.000 2.311 139 A HA 1.082 5.402 4.320 -0.000 0.000 0.334 139 A C 0.226 177.714 177.584 -0.159 0.000 1.139 139 A CA -0.052 51.907 52.037 -0.131 0.000 0.830 139 A CB 1.858 20.730 19.000 -0.212 0.000 1.234 139 A HN 1.931 nan 8.150 nan 0.000 0.483 140 G N -1.074 107.544 108.800 -0.303 0.000 0.000 140 G HA2 0.420 4.380 3.960 -0.000 0.000 0.000 140 G HA3 0.420 4.380 3.960 -0.000 0.000 0.000 140 G C -0.715 173.996 174.900 -0.315 0.000 0.000 140 G CA -0.586 44.375 45.100 -0.231 0.000 0.000 140 G HN 0.698 nan 8.290 nan 0.000 0.000 141 W N 1.289 122.600 121.300 0.019 0.000 3.194 141 W HA 0.346 5.005 4.660 -0.001 0.000 0.408 141 W C 1.138 177.705 176.519 0.080 0.000 1.072 141 W CA -0.164 57.185 57.345 0.007 0.000 1.953 141 W CB 0.873 30.296 29.460 -0.062 0.000 1.091 141 W HN 0.804 nan 8.180 nan 0.000 0.699 142 G N 1.762 110.717 108.800 0.259 0.000 2.631 142 G HA2 0.194 4.154 3.960 -0.000 0.000 0.271 142 G HA3 0.194 4.154 3.960 -0.000 0.000 0.271 142 G C 0.241 175.274 174.900 0.220 0.000 1.302 142 G CA -0.554 44.697 45.100 0.251 0.000 1.002 142 G HN 0.175 nan 8.290 nan 0.000 0.519 143 R N -1.658 118.956 120.500 0.189 0.000 2.707 143 R HA 0.538 4.878 4.340 -0.000 0.000 0.270 143 R C 0.435 176.801 176.300 0.111 0.000 1.083 143 R CA 0.187 56.371 56.100 0.140 0.000 1.182 143 R CB 0.121 30.476 30.300 0.092 0.000 1.084 143 R HN 0.628 nan 8.270 nan 0.000 0.528 144 T N -2.806 111.804 114.554 0.093 0.000 2.807 144 T HA 0.271 4.621 4.350 -0.000 0.000 0.277 144 T C -0.576 174.191 174.700 0.112 0.000 1.006 144 T CA -0.840 61.319 62.100 0.098 0.000 1.006 144 T CB 0.633 69.552 68.868 0.085 0.000 1.274 144 T HN 0.740 nan 8.240 nan 0.000 0.569 145 H N 0.600 119.686 119.070 0.027 0.000 2.803 145 H HA 0.295 4.851 4.556 -0.000 0.000 0.330 145 H C 1.112 176.449 175.328 0.016 0.000 1.057 145 H CA 1.350 57.410 56.048 0.020 0.000 1.458 145 H CB 0.057 29.830 29.762 0.018 0.000 1.470 145 H HN 0.913 nan 8.280 nan 0.000 0.560 146 N N 1.759 120.155 118.700 -0.506 0.000 2.946 146 N HA -0.242 4.498 4.740 -0.000 0.000 0.228 146 N C -0.960 174.455 175.510 -0.158 0.000 0.873 146 N CA 1.747 54.562 53.050 -0.391 0.000 1.029 146 N CB -1.077 37.143 38.487 -0.445 0.000 1.047 146 N HN 0.442 nan 8.380 nan 0.000 0.612 147 S N -0.357 115.291 115.700 -0.087 0.000 2.457 147 S HA 0.662 5.132 4.470 -0.000 0.000 0.216 147 S C 1.043 175.631 174.600 -0.021 0.000 1.392 147 S CA -0.032 58.147 58.200 -0.036 0.000 1.102 147 S CB 1.051 64.252 63.200 0.001 0.000 1.114 147 S HN 0.499 nan 8.310 nan 0.000 0.484 148 A N 2.001 124.793 122.820 -0.046 0.000 2.131 148 A HA 0.008 4.328 4.320 -0.000 0.000 0.220 148 A C 1.423 178.955 177.584 -0.086 0.000 1.158 148 A CA 0.955 52.960 52.037 -0.054 0.000 0.665 148 A CB -0.168 18.790 19.000 -0.071 0.000 0.795 148 A HN 0.565 nan 8.150 nan 0.000 0.460 152 S N 0.987 116.890 115.700 0.338 0.000 2.558 152 S HA -0.014 4.456 4.470 -0.000 0.000 0.288 152 S C 0.870 175.607 174.600 0.228 0.000 1.318 152 S CA 1.325 59.657 58.200 0.220 0.000 1.056 152 S CB 0.776 64.055 63.200 0.132 0.000 0.853 152 S HN 0.593 nan 8.310 nan 0.000 0.505 153 D N 2.073 122.560 120.400 0.146 0.000 2.249 153 D HA 0.043 4.683 4.640 -0.000 0.000 0.205 153 D C 0.750 177.107 176.300 0.095 0.000 0.962 153 D CA 0.989 55.041 54.000 0.087 0.000 0.860 153 D CB 0.187 41.011 40.800 0.040 0.000 0.955 153 D HN 0.669 nan 8.370 nan 0.000 0.505 154 T N -1.193 113.366 114.554 0.008 0.000 2.925 154 T HA 0.426 4.776 4.350 -0.000 0.000 0.285 154 T C -0.077 174.460 174.700 -0.271 0.000 1.021 154 T CA -1.098 60.855 62.100 -0.245 0.000 1.042 154 T CB 1.655 70.279 68.868 -0.407 0.000 1.037 154 T HN 0.022 nan 8.240 nan 0.000 0.481 155 L N 1.781 122.708 121.223 -0.493 0.000 2.453 155 L HA 0.437 4.777 4.340 -0.000 0.000 0.272 155 L C 0.186 176.812 176.870 -0.407 0.000 1.182 155 L CA 0.500 54.838 54.840 -0.837 0.000 0.858 155 L CB -0.125 41.510 42.059 -0.707 0.000 1.120 155 L HN 0.710 nan 8.230 nan 0.000 0.474 156 R N 3.435 123.690 120.500 -0.409 0.000 2.795 156 R HA 0.552 4.892 4.340 -0.000 0.000 0.275 156 R C -1.294 174.905 176.300 -0.169 0.000 0.981 156 R CA -0.838 55.142 56.100 -0.200 0.000 0.917 156 R CB 2.049 32.279 30.300 -0.116 0.000 1.202 156 R HN 0.716 nan 8.270 nan 0.000 0.469 157 E N 1.450 121.591 120.200 -0.099 0.000 2.317 157 E HA 0.477 4.827 4.350 -0.000 0.000 0.270 157 E C -1.832 174.751 176.600 -0.029 0.000 0.885 157 E CA -0.819 55.542 56.400 -0.065 0.000 0.760 157 E CB 2.675 32.336 29.700 -0.064 0.000 1.227 157 E HN 0.239 nan 8.360 nan 0.000 0.434 158 V N 3.641 123.549 119.914 -0.011 0.000 2.709 158 V HA 0.430 4.550 4.120 -0.000 0.000 0.308 158 V C -1.371 174.723 176.094 -0.000 0.000 1.062 158 V CA -0.717 61.584 62.300 0.001 0.000 0.901 158 V CB 1.835 33.668 31.823 0.017 0.000 1.003 158 V HN 0.785 nan 8.190 nan 0.000 0.425 159 N N 7.036 125.734 118.700 -0.003 0.000 2.411 159 N HA 0.559 5.299 4.740 -0.000 0.000 0.259 159 N C -0.400 175.107 175.510 -0.004 0.000 1.103 159 N CA -0.211 52.835 53.050 -0.007 0.000 0.954 159 N CB 0.747 39.230 38.487 -0.007 0.000 1.085 159 N HN 0.718 nan 8.380 nan 0.000 0.485 160 I N -1.832 118.732 120.570 -0.011 0.000 3.108 160 I HA 0.642 4.812 4.170 -0.000 0.000 0.312 160 I C -0.452 175.654 176.117 -0.018 0.000 1.095 160 I CA -0.852 60.445 61.300 -0.005 0.000 1.000 160 I CB 2.348 40.351 38.000 0.005 0.000 1.229 160 I HN 0.123 nan 8.210 nan 0.000 0.454 161 T N 3.448 117.998 114.554 -0.007 0.000 2.887 161 T HA 0.519 4.869 4.350 -0.000 0.000 0.288 161 T C -0.126 174.569 174.700 -0.009 0.000 1.021 161 T CA -0.424 61.669 62.100 -0.012 0.000 1.000 161 T CB 1.604 70.469 68.868 -0.005 0.000 1.034 161 T HN 0.292 nan 8.240 nan 0.000 0.467 162 I N 3.167 123.726 120.570 -0.018 0.000 2.556 162 I HA 0.203 4.373 4.170 -0.000 0.000 0.284 162 I C 0.282 176.396 176.117 -0.006 0.000 1.114 162 I CA 0.013 61.305 61.300 -0.013 0.000 1.418 162 I CB 0.069 38.057 38.000 -0.020 0.000 1.394 162 I HN 0.538 nan 8.210 nan 0.000 0.552 163 I N 5.219 125.789 120.570 -0.001 0.000 2.336 163 I HA 0.122 4.292 4.170 -0.000 0.000 0.292 163 I C 0.741 176.841 176.117 -0.029 0.000 0.991 163 I CA -0.690 60.597 61.300 -0.021 0.000 1.227 163 I CB 1.178 39.155 38.000 -0.039 0.000 1.366 163 I HN 0.509 nan 8.210 nan 0.000 0.466 164 D N 5.887 126.267 120.400 -0.033 0.000 2.648 164 D HA -0.120 4.520 4.640 -0.000 0.000 0.229 164 D C 1.269 177.549 176.300 -0.034 0.000 1.119 164 D CA 0.572 54.556 54.000 -0.027 0.000 0.850 164 D CB 0.906 41.692 40.800 -0.023 0.000 1.169 164 D HN 0.537 nan 8.370 nan 0.000 0.489 165 R N 3.780 124.271 120.500 -0.015 0.000 2.105 165 R HA -0.184 4.156 4.340 -0.000 0.000 0.239 165 R C 1.812 178.109 176.300 -0.005 0.000 1.135 165 R CA 1.441 57.538 56.100 -0.005 0.000 0.967 165 R CB 0.138 30.441 30.300 0.004 0.000 0.861 165 R HN 0.414 nan 8.270 nan 0.000 0.442 166 K N -0.394 120.003 120.400 -0.005 0.000 2.063 166 K HA -0.104 4.216 4.320 -0.000 0.000 0.208 166 K C 1.927 178.525 176.600 -0.004 0.000 1.048 166 K CA 1.619 57.909 56.287 0.004 0.000 0.928 166 K CB 0.022 32.526 32.500 0.006 0.000 0.713 166 K HN 0.050 nan 8.250 nan 0.000 0.442 167 V N 0.414 120.304 119.914 -0.040 0.000 2.548 167 V HA -0.236 3.884 4.120 -0.000 0.000 0.249 167 V C 2.190 178.139 176.094 -0.242 0.000 1.055 167 V CA 1.183 63.428 62.300 -0.093 0.000 1.065 167 V CB -0.222 31.530 31.823 -0.119 0.000 0.681 167 V HN 0.496 nan 8.190 nan 0.000 0.462 168 c N 0.962 119.454 118.600 -0.181 0.000 2.449 168 c HA -0.036 4.534 4.570 -0.000 0.000 0.283 168 c C 1.429 175.574 174.090 0.091 0.000 1.453 168 c CA 0.759 57.008 56.329 -0.133 0.000 1.779 168 c CB -1.901 40.615 42.510 0.009 0.000 1.779 168 c HN 0.628 nan 8.230 nan 0.000 0.546 169 N N 1.256 120.004 118.700 0.081 0.000 3.170 169 N HA 0.204 4.944 4.740 -0.000 0.000 0.305 169 N C 0.221 175.814 175.510 0.139 0.000 1.499 169 N CA -0.098 53.037 53.050 0.142 0.000 1.110 169 N CB -0.488 38.056 38.487 0.096 0.000 1.390 169 N HN 0.392 nan 8.380 nan 0.000 0.508 170 N N -0.230 118.460 118.700 -0.018 0.000 2.300 170 N HA -0.307 4.433 4.740 -0.000 0.000 0.235 170 N C -0.193 175.013 175.510 -0.506 0.000 1.305 170 N CA 1.286 54.216 53.050 -0.200 0.000 0.781 170 N CB -0.367 37.998 38.487 -0.203 0.000 1.217 170 N HN 0.615 nan 8.380 nan 0.000 0.603 171 H N -3.417 115.620 119.070 -0.055 0.000 4.258 171 H HA 0.369 4.926 4.556 0.002 0.000 0.430 171 H C 0.068 175.314 175.328 -0.136 0.000 1.305 171 H CA -0.658 55.307 56.048 -0.138 0.000 0.912 171 H CB 0.064 29.774 29.762 -0.086 0.000 0.937 171 H HN -0.130 nan 8.280 nan 0.000 0.783 172 Y N 0.906 121.333 120.300 0.211 0.000 2.695 172 Y HA -0.050 4.503 4.550 0.006 0.000 0.485 172 Y C 1.009 176.968 175.900 0.098 0.000 1.363 172 Y CA 0.607 58.788 58.100 0.135 0.000 2.129 172 Y CB -0.238 38.307 38.460 0.142 0.000 1.790 172 Y HN 0.468 nan 8.280 nan 0.000 0.690 173 N N 1.584 120.356 118.700 0.120 0.000 2.688 173 N HA -0.165 4.575 4.740 -0.000 0.000 0.305 173 N C -2.656 172.936 175.510 0.135 0.000 1.206 173 N CA -0.181 52.922 53.050 0.089 0.000 0.738 173 N CB -0.485 38.039 38.487 0.063 0.000 0.999 173 N HN 0.313 nan 8.380 nan 0.000 0.559 174 P HA 0.140 nan 4.420 nan 0.000 0.270 174 P C -0.344 176.981 177.300 0.041 0.000 1.223 174 P CA -0.499 62.604 63.100 0.006 0.000 0.785 174 P CB 0.652 32.289 31.700 -0.104 0.000 0.923 175 V N 2.885 122.813 119.914 0.024 0.000 2.509 175 V HA 0.188 4.308 4.120 -0.000 0.000 0.284 175 V C 0.317 176.428 176.094 0.028 0.000 1.047 175 V CA -0.384 61.939 62.300 0.039 0.000 0.952 175 V CB 0.974 32.816 31.823 0.030 0.000 0.988 175 V HN 0.327 nan 8.190 nan 0.000 0.469 176 I N 4.538 125.123 120.570 0.026 0.000 2.291 176 I HA 0.478 4.648 4.170 -0.000 0.000 0.290 176 I C 0.995 177.127 176.117 0.024 0.000 1.050 176 I CA 0.597 61.904 61.300 0.012 0.000 1.245 176 I CB 0.907 38.897 38.000 -0.017 0.000 1.405 176 I HN 0.709 nan 8.210 nan 0.000 0.478 177 G N 5.036 113.855 108.800 0.031 0.000 2.580 177 G HA2 0.349 4.309 3.960 -0.000 0.000 0.278 177 G HA3 0.349 4.309 3.960 -0.000 0.000 0.278 177 G C 0.826 175.739 174.900 0.022 0.000 1.212 177 G CA -0.629 44.487 45.100 0.027 0.000 0.939 177 G HN 0.589 nan 8.290 nan 0.000 0.513 178 M N 0.332 119.938 119.600 0.011 0.000 2.530 178 M HA -0.049 4.431 4.480 -0.000 0.000 0.261 178 M C 1.193 177.491 176.300 -0.002 0.000 1.067 178 M CA 0.782 56.082 55.300 0.001 0.000 1.071 178 M CB -0.062 32.532 32.600 -0.010 0.000 1.405 178 M HN 0.346 nan 8.290 nan 0.000 0.478 179 N N 0.083 118.791 118.700 0.013 0.000 2.279 179 N HA 0.276 5.016 4.740 -0.000 0.000 0.226 179 N C -0.527 175.040 175.510 0.094 0.000 1.126 179 N CA 0.349 53.420 53.050 0.035 0.000 0.846 179 N CB 0.555 39.064 38.487 0.037 0.000 1.050 179 N HN 0.367 nan 8.380 nan 0.000 0.502 180 M N 0.486 120.120 119.600 0.058 0.000 2.433 180 M HA 0.348 4.828 4.480 -0.000 0.000 0.290 180 M C -0.677 175.647 176.300 0.039 0.000 1.173 180 M CA -0.962 54.369 55.300 0.052 0.000 0.905 180 M CB 3.154 35.773 32.600 0.032 0.000 1.692 180 M HN -0.239 nan 8.290 nan 0.000 0.462 181 V N -1.269 118.683 119.914 0.064 0.000 2.960 181 V HA 0.808 4.928 4.120 -0.000 0.000 0.315 181 V C -0.973 175.187 176.094 0.110 0.000 1.087 181 V CA -0.681 61.659 62.300 0.068 0.000 0.982 181 V CB 1.882 33.740 31.823 0.059 0.000 1.039 181 V HN 1.008 nan 8.190 nan 0.000 0.437 182 c N 2.491 121.145 118.600 0.090 0.000 2.417 182 c HA 1.015 5.585 4.570 -0.000 0.000 0.324 182 c C 0.473 174.632 174.090 0.114 0.000 1.240 182 c CA 0.287 56.687 56.329 0.119 0.000 1.632 182 c CB 0.371 42.922 42.510 0.068 0.000 2.241 182 c HN 1.453 nan 8.230 nan 0.000 0.499 183 A N 2.082 125.013 122.820 0.184 0.000 2.594 183 A HA 1.028 5.348 4.320 -0.000 0.000 0.291 183 A C 0.022 177.689 177.584 0.139 0.000 1.105 183 A CA 0.322 52.417 52.037 0.097 0.000 0.694 183 A CB 1.348 20.326 19.000 -0.037 0.000 1.291 183 A HN 2.004 nan 8.150 nan 0.000 0.410 184 G N -0.649 108.196 108.800 0.075 0.000 2.152 184 G HA2 0.512 4.472 3.960 -0.000 0.000 0.058 184 G HA3 0.512 4.472 3.960 -0.000 0.000 0.058 184 G C -0.206 174.720 174.900 0.043 0.000 0.966 184 G CA 0.775 45.919 45.100 0.075 0.000 1.149 184 G HN 2.178 nan 8.290 nan 0.000 0.402 185 S N -1.072 114.654 115.700 0.043 0.000 2.535 185 S HA 0.586 5.056 4.470 -0.000 0.000 0.272 185 S C 0.891 175.515 174.600 0.041 0.000 1.149 185 S CA -0.067 58.151 58.200 0.031 0.000 0.888 185 S CB 1.339 64.550 63.200 0.019 0.000 1.110 185 S HN 0.783 nan 8.310 nan 0.000 0.463 186 L N 3.213 124.459 121.223 0.039 0.000 2.093 186 L HA 0.007 4.347 4.340 -0.000 0.000 0.208 186 L C 2.630 179.523 176.870 0.038 0.000 1.085 186 L CA 1.091 55.966 54.840 0.058 0.000 0.755 186 L CB -0.268 41.821 42.059 0.050 0.000 0.904 186 L HN 0.654 nan 8.230 nan 0.000 0.435 187 R N -0.014 120.497 120.500 0.018 0.000 2.055 187 R HA 0.093 4.433 4.340 -0.000 0.000 0.226 187 R C -0.161 176.135 176.300 -0.006 0.000 1.135 187 R CA 0.139 56.240 56.100 0.002 0.000 0.959 187 R CB 0.086 30.383 30.300 -0.004 0.000 0.854 187 R HN 0.192 nan 8.270 nan 0.000 0.431 188 R N 1.319 121.815 120.500 -0.005 0.000 1.523 188 R HA -0.125 4.215 4.340 -0.000 0.000 0.408 188 R C -1.489 174.836 176.300 0.042 0.000 1.263 188 R CA 0.301 56.410 56.100 0.015 0.000 0.934 188 R CB -1.142 29.165 30.300 0.012 0.000 2.954 188 R HN 0.352 nan 8.270 nan 0.000 0.496 189 D N 0.668 121.103 120.400 0.057 0.000 2.653 189 D HA 0.335 4.975 4.640 -0.000 0.000 0.258 189 D C -0.763 175.599 176.300 0.102 0.000 1.252 189 D CA 0.081 54.136 54.000 0.090 0.000 0.777 189 D CB 1.617 42.463 40.800 0.077 0.000 1.339 189 D HN 0.332 nan 8.370 nan 0.000 0.422 190 S N -0.214 115.568 115.700 0.136 0.000 2.617 190 S HA 0.763 5.233 4.470 -0.000 0.000 0.269 190 S C 0.030 174.689 174.600 0.098 0.000 1.292 190 S CA -0.473 57.804 58.200 0.130 0.000 1.010 190 S CB 0.909 64.215 63.200 0.176 0.000 0.944 190 S HN 0.603 nan 8.310 nan 0.000 0.536 191 c N 0.662 119.326 118.600 0.107 0.000 3.259 191 c HA 0.568 5.138 4.570 -0.000 0.000 0.328 191 c C 0.356 174.525 174.090 0.132 0.000 1.425 191 c CA -0.978 55.416 56.329 0.109 0.000 1.465 191 c CB 0.938 43.512 42.510 0.106 0.000 1.890 191 c HN 1.040 nan 8.230 nan 0.000 0.450 192 N N 0.186 118.964 118.700 0.131 0.000 2.292 192 N HA 0.362 5.102 4.740 -0.000 0.000 0.258 192 N C 1.052 176.677 175.510 0.192 0.000 1.261 192 N CA 2.348 55.490 53.050 0.154 0.000 0.845 192 N CB 0.185 38.748 38.487 0.126 0.000 1.064 192 N HN 1.163 nan 8.380 nan 0.000 0.471 193 G N 2.723 111.652 108.800 0.214 0.000 2.279 193 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.223 193 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.223 193 G C 0.561 175.594 174.900 0.221 0.000 1.015 193 G CA 0.308 45.553 45.100 0.241 0.000 0.621 193 G HN 0.647 nan 8.290 nan 0.000 0.506 194 D N 1.378 121.896 120.400 0.196 0.000 2.340 194 D HA 0.221 4.861 4.640 -0.000 0.000 0.220 194 D C 1.166 177.569 176.300 0.172 0.000 1.039 194 D CA 0.608 54.716 54.000 0.179 0.000 0.866 194 D CB 0.250 41.140 40.800 0.150 0.000 0.913 194 D HN 0.351 nan 8.370 nan 0.000 0.523 195 S N -0.516 115.290 115.700 0.175 0.000 2.558 195 S HA 0.303 4.772 4.470 -0.000 0.000 0.288 195 S C 1.574 176.231 174.600 0.095 0.000 1.318 195 S CA 0.748 59.044 58.200 0.160 0.000 1.056 195 S CB 1.094 64.419 63.200 0.208 0.000 0.853 195 S HN 0.486 nan 8.310 nan 0.000 0.505 196 G N 2.249 111.103 108.800 0.089 0.000 2.268 196 G HA2 -0.283 3.676 3.960 -0.000 0.000 0.240 196 G HA3 -0.283 3.676 3.960 -0.000 0.000 0.240 196 G C 0.385 175.384 174.900 0.166 0.000 1.010 196 G CA 0.287 45.444 45.100 0.094 0.000 0.618 196 G HN 0.945 nan 8.290 nan 0.000 0.516 197 S N 3.257 119.067 115.700 0.182 0.000 2.549 197 S HA 0.491 4.961 4.470 -0.000 0.000 0.286 197 S C -1.694 173.044 174.600 0.229 0.000 1.314 197 S CA -0.215 58.100 58.200 0.191 0.000 1.062 197 S CB 0.950 64.255 63.200 0.174 0.000 0.865 197 S HN 0.409 nan 8.310 nan 0.000 0.498 198 P HA 0.181 nan 4.420 nan 0.000 0.276 198 P C -0.877 176.503 177.300 0.133 0.000 1.230 198 P CA -0.601 62.583 63.100 0.139 0.000 0.776 198 P CB 0.666 32.125 31.700 -0.401 0.000 0.888 199 L N 4.849 126.199 121.223 0.212 0.000 2.264 199 L HA 0.327 4.667 4.340 -0.000 0.000 0.289 199 L C -0.884 176.012 176.870 0.043 0.000 1.044 199 L CA -0.275 54.557 54.840 -0.014 0.000 0.807 199 L CB 0.199 42.099 42.059 -0.263 0.000 1.192 199 L HN 0.162 nan 8.230 nan 0.000 0.425 200 L N 5.726 126.931 121.223 -0.030 0.000 2.296 200 L HA 0.467 4.807 4.340 -0.000 0.000 0.286 200 L C -0.780 176.067 176.870 -0.039 0.000 1.023 200 L CA -0.200 54.625 54.840 -0.026 0.000 0.812 200 L CB 1.036 43.063 42.059 -0.054 0.000 1.223 200 L HN 0.718 nan 8.230 nan 0.000 0.421 201 c N 3.223 121.808 118.600 -0.024 0.000 2.441 201 c HA 0.604 5.174 4.570 -0.000 0.000 0.318 201 c C -0.006 174.070 174.090 -0.024 0.000 1.222 201 c CA -0.813 55.496 56.329 -0.033 0.000 1.474 201 c CB 1.478 43.966 42.510 -0.037 0.000 2.125 201 c HN 0.924 nan 8.230 nan 0.000 0.479 208 V N 1.535 121.434 119.914 -0.026 0.000 2.604 208 V HA 0.458 4.578 4.120 -0.000 0.000 0.305 208 V C -0.210 175.936 176.094 0.088 0.000 1.043 208 V CA -0.977 61.329 62.300 0.011 0.000 0.888 208 V CB 2.101 33.930 31.823 0.011 0.000 0.995 208 V HN 0.298 nan 8.190 nan 0.000 0.429 209 F N 5.280 125.181 119.950 -0.083 0.000 2.538 209 F HA 0.145 4.676 4.527 0.006 0.000 0.382 209 F C 1.202 176.979 175.800 -0.037 0.000 1.069 209 F CA -0.088 57.871 58.000 -0.068 0.000 1.138 209 F CB 0.246 39.215 39.000 -0.052 0.000 1.068 209 F HN 0.529 nan 8.300 nan 0.000 0.556 210 R N 3.988 124.624 120.500 0.228 0.000 2.419 210 R HA 0.321 4.661 4.340 -0.000 0.000 0.235 210 R C 0.339 176.620 176.300 -0.033 0.000 0.899 210 R CA 0.278 56.386 56.100 0.013 0.000 1.048 210 R CB 1.038 31.340 30.300 0.005 0.000 1.182 210 R HN 0.767 nan 8.270 nan 0.000 0.544 211 G N -0.453 108.384 108.800 0.061 0.000 2.523 211 G HA2 0.387 4.347 3.960 -0.000 0.000 0.291 211 G HA3 0.387 4.347 3.960 -0.000 0.000 0.291 211 G C -1.779 173.298 174.900 0.295 0.000 1.450 211 G CA -0.460 44.693 45.100 0.089 0.000 0.790 211 G HN -0.118 nan 8.290 nan 0.000 0.496 212 V N 0.593 120.670 119.914 0.272 0.000 2.495 212 V HA 0.505 4.625 4.120 -0.000 0.000 0.298 212 V C 0.485 176.775 176.094 0.328 0.000 1.031 212 V CA -0.618 61.876 62.300 0.323 0.000 0.871 212 V CB 1.774 33.716 31.823 0.198 0.000 0.988 212 V HN 0.868 nan 8.190 nan 0.000 0.432 213 T N 3.353 118.122 114.554 0.359 0.000 2.871 213 T HA 0.088 4.438 4.350 -0.000 0.000 0.296 213 T C 0.947 175.666 174.700 0.033 0.000 0.998 213 T CA 0.848 63.001 62.100 0.089 0.000 1.162 213 T CB 0.943 69.907 68.868 0.159 0.000 0.947 213 T HN 0.851 nan 8.240 nan 0.000 0.536 214 S N 2.320 117.953 115.700 -0.111 0.000 3.039 214 S HA 0.496 4.965 4.470 -0.000 0.000 0.251 214 S C -0.226 174.515 174.600 0.234 0.000 1.064 214 S CA -0.344 57.946 58.200 0.150 0.000 0.822 214 S CB 0.211 63.521 63.200 0.183 0.000 0.802 214 S HN 0.707 nan 8.310 nan 0.000 0.519 215 F N -1.702 118.170 119.950 -0.129 0.000 2.858 215 F HA 0.807 5.327 4.527 -0.010 0.000 0.319 215 F C -0.016 175.742 175.800 -0.069 0.000 1.166 215 F CA -0.414 57.526 58.000 -0.101 0.000 0.899 215 F CB 0.719 39.648 39.000 -0.118 0.000 1.332 215 F HN 0.180 nan 8.300 nan 0.000 0.461 216 G N 0.045 108.991 108.800 0.243 0.000 3.321 216 G HA2 0.456 4.416 3.960 -0.000 0.000 0.169 216 G HA3 0.456 4.416 3.960 -0.000 0.000 0.169 216 G C -0.739 174.408 174.900 0.412 0.000 1.153 216 G CA -0.221 45.020 45.100 0.235 0.000 1.007 216 G HN 0.724 nan 8.290 nan 0.000 0.668 217 L N -0.682 120.691 121.223 0.250 0.000 2.738 217 L HA 0.218 4.558 4.340 -0.000 0.000 0.175 217 L C 0.911 177.855 176.870 0.124 0.000 1.125 217 L CA 0.041 54.999 54.840 0.198 0.000 0.857 217 L CB -0.233 41.897 42.059 0.118 0.000 1.300 217 L HN 0.387 nan 8.230 nan 0.000 0.499 218 N N 1.993 120.725 118.700 0.053 0.000 2.693 218 N HA -0.236 4.504 4.740 -0.000 0.000 0.269 218 N C -0.203 175.335 175.510 0.046 0.000 1.023 218 N CA 0.704 53.780 53.050 0.044 0.000 0.882 218 N CB -0.527 37.976 38.487 0.027 0.000 0.981 218 N HN 0.330 nan 8.380 nan 0.000 0.603 219 K N -0.707 119.728 120.400 0.057 0.000 2.972 219 K HA 0.100 4.420 4.320 -0.000 0.000 0.187 219 K C -0.705 175.930 176.600 0.058 0.000 1.122 219 K CA -0.418 55.900 56.287 0.051 0.000 1.080 219 K CB 0.097 32.621 32.500 0.040 0.000 0.720 219 K HN 0.422 nan 8.250 nan 0.000 0.429 220 c N -0.779 117.862 118.600 0.069 0.000 2.648 220 c HA 0.683 5.253 4.570 -0.000 0.000 0.415 220 c C 1.553 175.679 174.090 0.060 0.000 1.366 220 c CA 0.687 57.058 56.329 0.071 0.000 1.756 220 c CB -0.581 41.977 42.510 0.079 0.000 2.549 220 c HN 0.871 nan 8.230 nan 0.000 0.597 221 G N 2.715 111.544 108.800 0.048 0.000 2.218 221 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.216 221 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.216 221 G C 0.064 174.970 174.900 0.010 0.000 0.994 221 G CA 0.473 45.590 45.100 0.027 0.000 0.637 221 G HN 0.934 nan 8.290 nan 0.000 0.505 222 D N 0.163 120.570 120.400 0.011 0.000 2.249 222 D HA 0.275 4.915 4.640 -0.000 0.000 0.269 222 D C 1.718 178.005 176.300 -0.020 0.000 1.220 222 D CA 0.636 54.630 54.000 -0.010 0.000 1.016 222 D CB -0.026 40.766 40.800 -0.013 0.000 1.133 222 D HN 0.328 nan 8.370 nan 0.000 0.533 223 R N -2.027 118.390 120.500 -0.139 0.000 4.081 223 R HA -0.250 4.090 4.340 -0.000 0.000 0.370 223 R C 0.393 176.537 176.300 -0.260 0.000 1.047 223 R CA 1.978 57.926 56.100 -0.253 0.000 1.769 223 R CB -1.437 28.735 30.300 -0.213 0.000 2.379 223 R HN 0.429 nan 8.270 nan 0.000 0.525 224 G N 0.653 109.330 108.800 -0.204 0.000 4.519 224 G HA2 0.406 4.366 3.960 -0.000 0.000 0.336 224 G HA3 0.406 4.366 3.960 -0.000 0.000 0.336 224 G C -2.585 172.296 174.900 -0.033 0.000 1.491 224 G CA -0.819 44.081 45.100 -0.333 0.000 1.008 224 G HN 0.218 nan 8.290 nan 0.000 0.515 225 P HA 0.146 nan 4.420 nan 0.000 0.269 225 P C 0.872 178.264 177.300 0.153 0.000 1.215 225 P CA 0.137 63.309 63.100 0.120 0.000 0.780 225 P CB 1.255 33.025 31.700 0.116 0.000 0.898 226 G N 1.314 110.174 108.800 0.100 0.000 2.265 226 G HA2 0.254 4.214 3.960 -0.000 0.000 0.240 226 G HA3 0.254 4.214 3.960 -0.000 0.000 0.240 226 G C -0.240 174.516 174.900 -0.240 0.000 1.270 226 G CA -0.294 44.759 45.100 -0.078 0.000 0.901 226 G HN 0.370 nan 8.290 nan 0.000 0.507 227 V N 3.492 123.012 119.914 -0.656 0.000 2.398 227 V HA 0.381 4.501 4.120 -0.000 0.000 0.286 227 V C -0.827 174.831 176.094 -0.726 0.000 1.026 227 V CA -0.606 61.276 62.300 -0.696 0.000 0.868 227 V CB 0.766 31.794 31.823 -1.325 0.000 0.982 227 V HN 0.607 nan 8.190 nan 0.000 0.443 228 Y N 3.942 124.150 120.300 -0.154 0.000 2.376 228 Y HA 0.609 5.156 4.550 -0.005 0.000 0.340 228 Y C 0.082 175.966 175.900 -0.027 0.000 0.965 228 Y CA -1.259 56.810 58.100 -0.052 0.000 1.078 228 Y CB 1.425 39.883 38.460 -0.004 0.000 1.193 228 Y HN 0.457 nan 8.280 nan 0.000 0.452 229 I N 3.871 124.508 120.570 0.111 0.000 2.668 229 I HA -0.049 4.120 4.170 -0.000 0.000 0.285 229 I C 0.164 176.329 176.117 0.081 0.000 1.168 229 I CA 0.450 61.782 61.300 0.055 0.000 1.424 229 I CB 0.024 37.980 38.000 -0.074 0.000 1.377 229 I HN 0.471 nan 8.210 nan 0.000 0.560 230 L N 6.997 128.285 121.223 0.108 0.000 2.380 230 L HA 0.268 4.608 4.340 -0.000 0.000 0.273 230 L C -0.351 176.589 176.870 0.116 0.000 1.138 230 L CA -0.412 54.478 54.840 0.083 0.000 0.832 230 L CB 0.446 42.541 42.059 0.059 0.000 1.124 230 L HN 0.470 nan 8.230 nan 0.000 0.454 231 L N 5.929 127.149 121.223 -0.006 0.000 2.290 231 L HA 0.174 4.514 4.340 -0.000 0.000 0.284 231 L C 1.001 177.865 176.870 -0.011 0.000 1.078 231 L CA -0.244 54.572 54.840 -0.039 0.000 0.815 231 L CB 1.109 43.011 42.059 -0.261 0.000 1.162 231 L HN 0.729 nan 8.230 nan 0.000 0.435 232 K N 2.316 122.678 120.400 -0.064 0.000 2.044 232 K HA -0.095 4.225 4.320 -0.000 0.000 0.204 232 K C 1.876 178.476 176.600 -0.000 0.000 1.045 232 K CA 0.773 57.044 56.287 -0.027 0.000 0.951 232 K CB 0.095 32.580 32.500 -0.026 0.000 0.738 232 K HN 0.432 nan 8.250 nan 0.000 0.443 233 K N 1.062 121.434 120.400 -0.047 0.000 2.074 233 K HA -0.233 4.087 4.320 -0.000 0.000 0.209 233 K C 1.814 178.518 176.600 0.172 0.000 1.048 233 K CA 1.779 58.077 56.287 0.019 0.000 0.926 233 K CB -0.126 32.334 32.500 -0.066 0.000 0.713 233 K HN 0.355 nan 8.250 nan 0.000 0.444 234 H N 0.002 119.123 119.070 0.084 0.000 2.299 234 H HA -0.055 4.507 4.556 0.010 0.000 0.302 234 H C 2.293 177.730 175.328 0.182 0.000 1.078 234 H CA 1.303 57.409 56.048 0.096 0.000 1.323 234 H CB 0.022 29.739 29.762 -0.074 0.000 1.381 234 H HN 0.086 nan 8.280 nan 0.000 0.498 235 L N 0.725 122.063 121.223 0.191 0.000 2.043 235 L HA -0.249 4.091 4.340 -0.000 0.000 0.212 235 L C 2.000 178.918 176.870 0.080 0.000 1.075 235 L CA 1.440 56.331 54.840 0.086 0.000 0.752 235 L CB -0.456 41.611 42.059 0.013 0.000 0.891 235 L HN 0.404 nan 8.230 nan 0.000 0.432 236 N N -1.130 117.633 118.700 0.106 0.000 2.043 236 N HA -0.287 4.453 4.740 -0.000 0.000 0.193 236 N C 1.647 177.225 175.510 0.113 0.000 1.037 236 N CA 1.563 54.660 53.050 0.079 0.000 0.851 236 N CB -0.328 38.212 38.487 0.088 0.000 1.027 236 N HN 0.374 nan 8.380 nan 0.000 0.422 237 W N 2.394 123.737 121.300 0.071 0.000 2.321 237 W HA -0.145 4.520 4.660 0.007 0.000 0.306 237 W C 1.657 178.177 176.519 0.002 0.000 1.217 237 W CA 1.235 58.632 57.345 0.087 0.000 1.257 237 W CB -0.372 29.253 29.460 0.276 0.000 1.145 237 W HN 0.015 nan 8.180 nan 0.000 0.509 238 I N 0.386 120.856 120.570 -0.167 0.000 2.090 238 I HA -0.347 3.823 4.170 -0.000 0.000 0.236 238 I C 2.449 178.256 176.117 -0.516 0.000 1.064 238 I CA 1.981 62.981 61.300 -0.500 0.000 1.324 238 I CB -0.884 37.012 38.000 -0.173 0.000 1.044 238 I HN -0.087 nan 8.210 nan 0.000 0.399 239 I N 0.208 120.599 120.570 -0.299 0.000 2.335 239 I HA -0.326 3.843 4.170 -0.000 0.000 0.251 239 I C 2.628 178.560 176.117 -0.309 0.000 1.129 239 I CA 1.427 62.557 61.300 -0.283 0.000 1.402 239 I CB -0.372 37.531 38.000 -0.161 0.000 1.069 239 I HN 0.386 nan 8.210 nan 0.000 0.424 240 M N 0.296 119.732 119.600 -0.274 0.000 2.254 240 M HA -0.135 4.345 4.480 -0.000 0.000 0.265 240 M C 2.160 178.247 176.300 -0.355 0.000 1.066 240 M CA 1.632 56.790 55.300 -0.236 0.000 1.123 240 M CB -0.230 32.297 32.600 -0.122 0.000 1.388 240 M HN 0.155 nan 8.290 nan 0.000 0.425 241 T N 1.431 115.637 114.554 -0.580 0.000 2.770 241 T HA -0.072 4.278 4.350 -0.000 0.000 0.263 241 T C 1.661 175.877 174.700 -0.807 0.000 1.039 241 T CA 1.353 63.013 62.100 -0.733 0.000 1.142 241 T CB -0.169 68.042 68.868 -1.096 0.000 0.868 241 T HN 0.230 nan 8.240 nan 0.000 0.435 242 I N 1.581 121.548 120.570 -1.005 0.000 2.091 242 I HA -0.188 3.982 4.170 -0.000 0.000 0.239 242 I C 2.314 178.147 176.117 -0.474 0.000 1.061 242 I CA 1.539 62.168 61.300 -1.117 0.000 1.317 242 I CB -0.472 36.831 38.000 -1.162 0.000 1.031 242 I HN 0.176 nan 8.210 nan 0.000 0.401 243 K N 0.415 120.601 120.400 -0.356 0.000 2.127 243 K HA -0.124 4.196 4.320 -0.000 0.000 0.208 243 K C 1.249 177.768 176.600 -0.134 0.000 1.047 243 K CA 1.131 57.304 56.287 -0.190 0.000 0.927 243 K CB -0.959 31.444 32.500 -0.162 0.000 0.716 243 K HN 0.476 nan 8.250 nan 0.000 0.450 244 G N -0.064 108.630 108.800 -0.176 0.000 2.353 244 G HA2 0.205 4.165 3.960 -0.000 0.000 0.239 244 G HA3 0.205 4.165 3.960 -0.000 0.000 0.239 244 G C 0.472 175.343 174.900 -0.048 0.000 1.295 244 G CA 0.244 45.279 45.100 -0.109 0.000 0.884 244 G HN 0.300 nan 8.290 nan 0.000 0.537 245 A N 1.899 124.721 122.820 0.003 0.000 2.066 245 A HA 0.605 4.925 4.320 -0.000 0.000 0.198 245 A C 0.737 178.363 177.584 0.070 0.000 1.405 245 A CA 0.669 52.735 52.037 0.049 0.000 0.973 245 A CB 0.563 19.587 19.000 0.039 0.000 1.026 245 A HN 0.656 nan 8.150 nan 0.000 0.474 246 V N 0.000 119.946 119.914 0.054 0.000 2.409 246 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 246 V CA 0.000 62.340 62.300 0.066 0.000 1.235 246 V CB 0.000 31.851 31.823 0.047 0.000 1.184 246 V HN 0.000 nan 8.190 nan 0.000 0.556