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 2clw_1_C DATA FIRST_RESID -2 DATA SEQUENCE RGSMALKRIH KELNDLARDP PAQCSAGPVG DDMFHWQATI MGPNDSPYQG DATA SEQUENCE GVFFLTIHFP TDYPFKPPKV AFTTRIYHPN INSNGSICLD ILRSQWSPAL DATA SEQUENCE TISKVLLSIC SLLCDPNPDD PLVPEIARIY KTDREKYNRI AREWTQKYAM 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 R HA 0.000 nan 4.340 nan 0.000 0.208 -2 R C 0.000 176.380 176.300 0.133 0.000 0.893 -2 R CA 0.000 56.073 56.100 -0.046 0.000 0.921 -2 R CB 0.000 30.015 30.300 -0.474 0.000 0.687 -1 G N 0.513 109.347 108.800 0.056 0.000 2.561 -1 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.289 -1 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.289 -1 G C 0.555 175.536 174.900 0.134 0.000 1.169 -1 G CA 0.668 45.817 45.100 0.082 0.000 0.980 -1 G HN 0.568 nan 8.290 nan 0.000 0.550 0 S N -0.593 115.172 115.700 0.109 0.000 2.324 0 S HA 0.161 4.630 4.470 -0.001 0.000 0.210 0 S C 2.377 177.030 174.600 0.089 0.000 1.027 0 S CA 1.683 59.943 58.200 0.100 0.000 0.945 0 S CB -0.347 62.899 63.200 0.077 0.000 0.908 0 S HN 0.574 nan 8.310 nan 0.000 0.496 1 M N 1.820 121.472 119.600 0.087 0.000 2.080 1 M HA -0.139 4.340 4.480 -0.001 0.000 0.260 1 M C 2.179 178.504 176.300 0.041 0.000 1.068 1 M CA 1.713 57.050 55.300 0.063 0.000 1.109 1 M CB -0.406 32.247 32.600 0.089 0.000 1.342 1 M HN 0.408 nan 8.290 nan 0.000 0.405 2 A N -0.063 122.827 122.820 0.116 0.000 1.858 2 A HA -0.187 4.133 4.320 -0.001 0.000 0.216 2 A C 1.991 179.548 177.584 -0.046 0.000 1.190 2 A CA 1.686 53.807 52.037 0.141 0.000 0.617 2 A CB -1.114 18.109 19.000 0.372 0.000 0.827 2 A HN 0.534 nan 8.150 nan 0.000 0.443 3 L N -0.005 121.232 121.223 0.023 0.000 2.013 3 L HA -0.197 4.143 4.340 -0.001 0.000 0.212 3 L C 2.288 178.811 176.870 -0.578 0.000 1.073 3 L CA 2.369 57.080 54.840 -0.214 0.000 0.753 3 L CB -0.479 41.656 42.059 0.127 0.000 0.890 3 L HN 0.368 nan 8.230 nan 0.000 0.432 4 K N -1.150 119.043 120.400 -0.346 0.000 2.148 4 K HA -0.189 4.131 4.320 -0.001 0.000 0.204 4 K C 2.277 178.666 176.600 -0.353 0.000 1.050 4 K CA 1.303 57.355 56.287 -0.392 0.000 0.942 4 K CB -0.185 32.289 32.500 -0.044 0.000 0.724 4 K HN 0.314 nan 8.250 nan 0.000 0.446 5 R N 1.308 121.668 120.500 -0.233 0.000 2.073 5 R HA -0.045 4.294 4.340 -0.001 0.000 0.229 5 R C 2.182 178.387 176.300 -0.159 0.000 1.120 5 R CA 0.873 56.891 56.100 -0.136 0.000 0.967 5 R CB -0.150 30.097 30.300 -0.088 0.000 0.862 5 R HN 0.091 nan 8.270 nan 0.000 0.436 6 I N 0.890 121.261 120.570 -0.333 0.000 2.068 6 I HA -0.349 3.820 4.170 -0.001 0.000 0.238 6 I C 2.136 178.108 176.117 -0.242 0.000 1.046 6 I CA 2.128 63.103 61.300 -0.541 0.000 1.306 6 I CB -0.572 36.870 38.000 -0.929 0.000 1.023 6 I HN 0.463 nan 8.210 nan 0.000 0.399 7 H N -0.153 118.875 119.070 -0.069 0.000 2.556 7 H HA -0.007 4.549 4.556 -0.001 0.000 0.268 7 H C 1.704 177.059 175.328 0.046 0.000 0.996 7 H CA 0.596 56.669 56.048 0.041 0.000 1.157 7 H CB -0.387 29.386 29.762 0.019 0.000 1.355 7 H HN 0.166 nan 8.280 nan 0.000 0.597 8 K N 1.394 121.859 120.400 0.107 0.000 2.062 8 K HA -0.059 4.261 4.320 -0.001 0.000 0.205 8 K C 1.835 178.498 176.600 0.106 0.000 1.051 8 K CA 1.356 57.709 56.287 0.109 0.000 0.941 8 K CB 0.117 32.640 32.500 0.038 0.000 0.719 8 K HN 0.460 nan 8.250 nan 0.000 0.440 9 E N 0.265 120.528 120.200 0.105 0.000 2.150 9 E HA -0.140 4.210 4.350 -0.001 0.000 0.193 9 E C 1.924 178.666 176.600 0.236 0.000 0.985 9 E CA 0.716 57.207 56.400 0.151 0.000 0.814 9 E CB -0.081 29.710 29.700 0.150 0.000 0.752 9 E HN 0.285 nan 8.360 nan 0.000 0.466 10 L N 1.598 123.012 121.223 0.318 0.000 2.093 10 L HA -0.199 4.141 4.340 -0.001 0.000 0.208 10 L C 2.357 179.310 176.870 0.138 0.000 1.085 10 L CA 1.380 56.407 54.840 0.312 0.000 0.755 10 L CB -0.248 41.972 42.059 0.269 0.000 0.904 10 L HN 0.147 nan 8.230 nan 0.000 0.435 11 N N 0.219 118.993 118.700 0.125 0.000 2.043 11 N HA -0.257 4.482 4.740 -0.001 0.000 0.193 11 N C 1.440 176.988 175.510 0.063 0.000 1.037 11 N CA 2.287 55.382 53.050 0.075 0.000 0.851 11 N CB -0.247 38.287 38.487 0.077 0.000 1.027 11 N HN 0.315 nan 8.380 nan 0.000 0.422 12 D N 0.258 120.704 120.400 0.076 0.000 2.144 12 D HA -0.122 4.517 4.640 -0.001 0.000 0.200 12 D C 2.023 178.361 176.300 0.064 0.000 0.978 12 D CA 0.435 54.472 54.000 0.062 0.000 0.833 12 D CB -0.248 40.590 40.800 0.063 0.000 0.961 12 D HN 0.343 nan 8.370 nan 0.000 0.470 13 L N 0.745 122.021 121.223 0.089 0.000 2.046 13 L HA -0.164 4.176 4.340 -0.001 0.000 0.208 13 L C 2.279 179.176 176.870 0.046 0.000 1.077 13 L CA 1.307 56.199 54.840 0.086 0.000 0.747 13 L CB -0.099 42.043 42.059 0.140 0.000 0.896 13 L HN -0.050 nan 8.230 nan 0.000 0.432 14 A N -0.461 122.377 122.820 0.031 0.000 1.970 14 A HA -0.110 4.209 4.320 -0.001 0.000 0.216 14 A C 2.184 179.773 177.584 0.009 0.000 1.170 14 A CA 0.803 52.843 52.037 0.005 0.000 0.645 14 A CB -0.329 18.665 19.000 -0.011 0.000 0.816 14 A HN 0.411 nan 8.150 nan 0.000 0.447 15 R N -0.930 119.581 120.500 0.018 0.000 2.276 15 R HA 0.004 4.344 4.340 -0.001 0.000 0.203 15 R C -0.306 176.004 176.300 0.017 0.000 1.017 15 R CA 1.030 57.139 56.100 0.015 0.000 1.010 15 R CB 0.042 30.353 30.300 0.018 0.000 0.900 15 R HN 0.381 nan 8.270 nan 0.000 0.469 16 D N 0.394 120.807 120.400 0.022 0.000 2.849 16 D HA 0.113 4.752 4.640 -0.001 0.000 0.314 16 D C -2.549 173.765 176.300 0.024 0.000 1.210 16 D CA -2.022 51.992 54.000 0.022 0.000 0.756 16 D CB 0.729 41.544 40.800 0.026 0.000 1.222 16 D HN -0.097 nan 8.370 nan 0.000 0.521 17 P HA 0.115 nan 4.420 nan 0.000 0.257 17 P C -2.314 174.996 177.300 0.018 0.000 1.189 17 P CA -0.769 62.341 63.100 0.016 0.000 0.780 17 P CB -0.015 31.689 31.700 0.006 0.000 0.772 18 P HA 0.113 nan 4.420 nan 0.000 0.271 18 P C 0.010 177.321 177.300 0.018 0.000 1.226 18 P CA -0.146 62.968 63.100 0.024 0.000 0.765 18 P CB 0.617 32.335 31.700 0.031 0.000 0.835 19 A N 4.178 127.010 122.820 0.019 0.000 2.567 19 A HA -0.019 4.301 4.320 -0.001 0.000 0.240 19 A C 1.087 178.682 177.584 0.018 0.000 1.053 19 A CA 0.227 52.275 52.037 0.017 0.000 0.755 19 A CB -0.383 18.629 19.000 0.020 0.000 0.978 19 A HN 0.654 nan 8.150 nan 0.000 0.507 20 Q N -1.464 118.344 119.800 0.014 0.000 2.439 20 Q HA -0.202 4.137 4.340 -0.001 0.000 0.247 20 Q C -0.572 175.430 176.000 0.004 0.000 0.899 20 Q CA 1.401 57.211 55.803 0.012 0.000 1.201 20 Q CB -2.396 26.358 28.738 0.027 0.000 1.608 20 Q HN 0.818 nan 8.270 nan 0.000 0.563 21 C N 0.157 119.457 119.300 0.001 0.000 2.446 21 C HA 0.656 5.115 4.460 -0.001 0.000 0.329 21 C C 0.436 175.422 174.990 -0.007 0.000 1.166 21 C CA -0.683 58.331 59.018 -0.006 0.000 1.341 21 C CB 2.012 29.755 27.740 0.006 0.000 1.970 21 C HN 0.358 nan 8.230 nan 0.000 0.452 22 S N 1.903 117.590 115.700 -0.022 0.000 2.532 22 S HA 0.943 5.413 4.470 -0.001 0.000 0.301 22 S C -0.733 173.860 174.600 -0.013 0.000 1.083 22 S CA -0.155 58.031 58.200 -0.023 0.000 1.025 22 S CB 1.378 64.558 63.200 -0.033 0.000 1.056 22 S HN 1.240 nan 8.310 nan 0.000 0.494 23 A N 2.013 124.818 122.820 -0.025 0.000 2.555 23 A HA 0.868 5.188 4.320 -0.001 0.000 0.297 23 A C -0.215 177.209 177.584 -0.267 0.000 1.060 23 A CA -0.107 51.932 52.037 0.003 0.000 0.710 23 A CB 1.026 20.151 19.000 0.208 0.000 1.282 23 A HN 1.583 nan 8.150 nan 0.000 0.399 24 G N 0.988 109.472 108.800 -0.526 0.000 2.368 24 G HA2 0.660 4.620 3.960 -0.001 0.000 0.293 24 G HA3 0.660 4.620 3.960 -0.001 0.000 0.293 24 G C -3.557 170.629 174.900 -1.190 0.000 1.467 24 G CA -0.574 43.775 45.100 -1.253 0.000 0.804 24 G HN 0.618 nan 8.290 nan 0.000 0.535 25 P HA 0.257 nan 4.420 nan 0.000 0.268 25 P C 0.048 177.167 177.300 -0.303 0.000 1.205 25 P CA -0.030 62.713 63.100 -0.594 0.000 0.771 25 P CB 1.371 32.880 31.700 -0.319 0.000 0.858 26 V N 3.585 123.361 119.914 -0.230 0.000 2.267 26 V HA 0.431 4.551 4.120 -0.001 0.000 0.254 26 V C 1.360 177.375 176.094 -0.131 0.000 1.144 26 V CA 1.130 63.286 62.300 -0.240 0.000 0.992 26 V CB -0.616 30.930 31.823 -0.462 0.000 1.199 26 V HN 1.125 nan 8.190 nan 0.000 0.493 27 G N 5.384 114.129 108.800 -0.091 0.000 2.603 27 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.245 27 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.245 27 G C 0.404 175.297 174.900 -0.012 0.000 1.195 27 G CA 0.324 45.402 45.100 -0.037 0.000 0.953 27 G HN 0.759 nan 8.290 nan 0.000 0.566 28 D N 0.829 121.248 120.400 0.032 0.000 2.366 28 D HA 0.234 4.874 4.640 -0.001 0.000 0.205 28 D C 0.636 177.000 176.300 0.106 0.000 1.022 28 D CA 0.991 55.023 54.000 0.053 0.000 0.868 28 D CB 0.007 40.838 40.800 0.051 0.000 0.953 28 D HN 0.522 nan 8.370 nan 0.000 0.514 29 D N -0.162 120.331 120.400 0.155 0.000 2.295 29 D HA 0.112 4.751 4.640 -0.001 0.000 0.248 29 D C 0.793 177.272 176.300 0.300 0.000 1.154 29 D CA -0.412 53.739 54.000 0.252 0.000 0.857 29 D CB 1.107 42.093 40.800 0.310 0.000 1.117 29 D HN -0.244 nan 8.370 nan 0.000 0.468 30 M N 3.316 123.099 119.600 0.305 0.000 2.419 30 M HA 0.160 4.640 4.480 -0.001 0.000 0.264 30 M C 0.466 176.761 176.300 -0.008 0.000 1.082 30 M CA 0.812 56.238 55.300 0.209 0.000 1.119 30 M CB -0.132 32.503 32.600 0.059 0.000 1.398 30 M HN 0.445 nan 8.290 nan 0.000 0.453 31 F N -1.962 118.067 119.950 0.131 0.000 2.773 31 F HA 0.157 4.683 4.527 -0.001 0.000 0.304 31 F C 0.663 176.686 175.800 0.372 0.000 1.129 31 F CA 0.168 58.239 58.000 0.118 0.000 1.378 31 F CB -0.518 38.550 39.000 0.113 0.000 1.095 31 F HN 0.107 nan 8.300 nan 0.000 0.565 32 H N -0.535 118.803 119.070 0.447 0.000 2.860 32 H HA 0.213 4.769 4.556 -0.001 0.000 0.312 32 H C -1.214 174.426 175.328 0.520 0.000 0.995 32 H CA -0.778 55.522 56.048 0.421 0.000 1.311 32 H CB 0.637 30.606 29.762 0.345 0.000 1.478 32 H HN -0.032 nan 8.280 nan 0.000 0.508 33 W N 2.598 123.986 121.300 0.146 0.000 2.736 33 W HA 0.408 5.068 4.660 -0.001 0.000 0.355 33 W C -0.561 175.901 176.519 -0.096 0.000 1.102 33 W CA -0.642 56.705 57.345 0.003 0.000 1.164 33 W CB 1.559 31.114 29.460 0.158 0.000 1.422 33 W HN 0.525 nan 8.180 nan 0.000 0.572 34 Q N 1.084 120.943 119.800 0.097 0.000 2.347 34 Q HA 0.731 5.071 4.340 -0.001 0.000 0.271 34 Q C -1.331 174.702 176.000 0.056 0.000 1.064 34 Q CA -0.567 55.259 55.803 0.039 0.000 0.800 34 Q CB 2.373 31.099 28.738 -0.018 0.000 1.304 34 Q HN 0.557 nan 8.270 nan 0.000 0.438 35 A N 1.498 124.349 122.820 0.052 0.000 2.413 35 A HA 0.852 5.172 4.320 -0.001 0.000 0.307 35 A C -0.958 176.606 177.584 -0.033 0.000 1.087 35 A CA -0.525 51.519 52.037 0.011 0.000 0.750 35 A CB 1.900 20.893 19.000 -0.012 0.000 1.296 35 A HN 0.689 nan 8.150 nan 0.000 0.423 36 T N -0.842 113.653 114.554 -0.098 0.000 2.841 36 T HA 0.676 5.025 4.350 -0.001 0.000 0.285 36 T C -0.944 173.646 174.700 -0.183 0.000 0.991 36 T CA -0.323 61.617 62.100 -0.266 0.000 0.966 36 T CB 0.675 69.380 68.868 -0.273 0.000 0.962 36 T HN 0.332 nan 8.240 nan 0.000 0.438 37 I N 3.665 124.134 120.570 -0.169 0.000 2.418 37 I HA 0.417 4.587 4.170 -0.001 0.000 0.287 37 I C -0.079 176.088 176.117 0.083 0.000 1.008 37 I CA -0.939 60.342 61.300 -0.031 0.000 1.104 37 I CB 1.989 39.974 38.000 -0.026 0.000 1.264 37 I HN 0.584 nan 8.210 nan 0.000 0.438 38 M N 4.420 124.061 119.600 0.069 0.000 2.146 38 M HA 0.334 4.813 4.480 -0.001 0.000 0.357 38 M C 0.740 177.168 176.300 0.214 0.000 1.261 38 M CA -0.361 55.010 55.300 0.119 0.000 1.106 38 M CB 0.863 33.499 32.600 0.060 0.000 1.612 38 M HN 0.743 nan 8.290 nan 0.000 0.470 39 G N 5.596 114.618 108.800 0.369 0.000 2.321 39 G HA2 0.198 4.157 3.960 -0.001 0.000 0.237 39 G HA3 0.198 4.157 3.960 -0.001 0.000 0.237 39 G C -2.527 172.525 174.900 0.254 0.000 1.282 39 G CA -0.648 44.693 45.100 0.401 0.000 0.886 39 G HN 0.393 nan 8.290 nan 0.000 0.528 40 P HA -0.022 nan 4.420 nan 0.000 0.267 40 P C 0.574 177.966 177.300 0.153 0.000 1.201 40 P CA -0.134 63.064 63.100 0.164 0.000 0.775 40 P CB 0.619 32.418 31.700 0.164 0.000 0.854 41 N N 1.005 119.770 118.700 0.109 0.000 2.069 41 N HA -0.179 4.561 4.740 -0.001 0.000 0.191 41 N C 0.845 176.404 175.510 0.082 0.000 1.031 41 N CA 1.457 54.559 53.050 0.087 0.000 0.852 41 N CB -0.521 38.005 38.487 0.065 0.000 1.018 41 N HN 0.464 nan 8.380 nan 0.000 0.423 42 D N -0.414 120.035 120.400 0.082 0.000 2.587 42 D HA 0.158 4.797 4.640 -0.001 0.000 0.233 42 D C -0.716 175.633 176.300 0.081 0.000 1.213 42 D CA -0.356 53.685 54.000 0.069 0.000 0.827 42 D CB -0.068 40.765 40.800 0.055 0.000 1.006 42 D HN 0.275 nan 8.370 nan 0.000 0.490 43 S N -1.362 114.404 115.700 0.109 0.000 2.677 43 S HA 0.551 5.021 4.470 -0.001 0.000 0.304 43 S C -2.092 172.530 174.600 0.036 0.000 1.108 43 S CA -1.116 57.154 58.200 0.116 0.000 0.944 43 S CB 2.239 65.587 63.200 0.246 0.000 1.127 43 S HN -0.146 nan 8.310 nan 0.000 0.511 44 P HA -0.021 nan 4.420 nan 0.000 0.239 44 P C 0.092 177.233 177.300 -0.266 0.000 1.184 44 P CA 0.802 63.761 63.100 -0.235 0.000 0.760 44 P CB -0.325 31.173 31.700 -0.336 0.000 0.884 45 Y N 0.492 120.902 120.300 0.184 0.000 2.466 45 Y HA 0.079 4.629 4.550 -0.001 0.000 0.272 45 Y C 1.418 177.475 175.900 0.261 0.000 1.169 45 Y CA -0.660 57.606 58.100 0.277 0.000 1.285 45 Y CB -0.993 37.615 38.460 0.246 0.000 1.078 45 Y HN 0.134 nan 8.280 nan 0.000 0.523 46 Q N 0.363 120.309 119.800 0.243 0.000 2.398 46 Q HA 0.110 4.450 4.340 -0.001 0.000 0.329 46 Q C 1.274 177.367 176.000 0.155 0.000 1.079 46 Q CA 0.971 56.877 55.803 0.173 0.000 1.041 46 Q CB 0.093 28.892 28.738 0.101 0.000 1.084 46 Q HN 0.574 nan 8.270 nan 0.000 0.386 47 G N 1.830 110.710 108.800 0.133 0.000 2.205 47 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.261 47 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.261 47 G C 0.359 175.300 174.900 0.067 0.000 0.980 47 G CA -0.226 44.926 45.100 0.087 0.000 0.632 47 G HN 1.093 nan 8.290 nan 0.000 0.533 48 G N -0.979 107.896 108.800 0.124 0.000 2.425 48 G HA2 0.673 4.633 3.960 -0.001 0.000 0.302 48 G HA3 0.673 4.633 3.960 -0.001 0.000 0.302 48 G C -0.549 174.242 174.900 -0.183 0.000 1.159 48 G CA 0.081 45.141 45.100 -0.067 0.000 0.865 48 G HN 1.037 nan 8.290 nan 0.000 0.515 49 V N 1.152 120.783 119.914 -0.471 0.000 2.443 49 V HA 0.478 4.597 4.120 -0.001 0.000 0.293 49 V C -1.119 174.587 176.094 -0.646 0.000 1.021 49 V CA -0.669 61.396 62.300 -0.392 0.000 0.848 49 V CB 0.896 32.551 31.823 -0.280 0.000 0.998 49 V HN 0.542 nan 8.190 nan 0.000 0.424 50 F N 4.110 123.933 119.950 -0.213 0.000 2.458 50 F HA 0.738 5.265 4.527 -0.000 0.000 0.336 50 F C -0.250 175.306 175.800 -0.406 0.000 1.114 50 F CA -0.878 57.055 58.000 -0.112 0.000 0.987 50 F CB 1.353 40.458 39.000 0.176 0.000 1.130 50 F HN 0.274 nan 8.300 nan 0.000 0.458 51 F N 2.872 122.900 119.950 0.129 0.000 2.425 51 F HA 0.739 5.266 4.527 -0.000 0.000 0.331 51 F C -0.465 175.278 175.800 -0.096 0.000 1.085 51 F CA -0.845 57.158 58.000 0.004 0.000 1.028 51 F CB 1.248 40.256 39.000 0.014 0.000 1.177 51 F HN 0.110 nan 8.300 nan 0.000 0.487 52 L N 0.639 121.871 121.223 0.016 0.000 2.376 52 L HA 0.624 4.963 4.340 -0.001 0.000 0.258 52 L C -0.360 176.497 176.870 -0.021 0.000 1.013 52 L CA -0.510 54.261 54.840 -0.115 0.000 0.822 52 L CB 2.380 44.244 42.059 -0.325 0.000 1.388 52 L HN 0.462 nan 8.230 nan 0.000 0.413 53 T N 2.180 116.711 114.554 -0.038 0.000 2.823 53 T HA 0.796 5.145 4.350 -0.001 0.000 0.279 53 T C -0.567 174.027 174.700 -0.177 0.000 0.998 53 T CA -0.187 61.879 62.100 -0.057 0.000 0.994 53 T CB 0.749 69.624 68.868 0.012 0.000 0.960 53 T HN 0.297 nan 8.240 nan 0.000 0.448 54 I N 3.331 123.763 120.570 -0.231 0.000 2.545 54 I HA 0.432 4.602 4.170 -0.001 0.000 0.292 54 I C -0.646 175.229 176.117 -0.402 0.000 1.040 54 I CA -0.989 60.137 61.300 -0.291 0.000 1.068 54 I CB 1.812 39.719 38.000 -0.156 0.000 1.251 54 I HN 0.505 nan 8.210 nan 0.000 0.424 55 H N 5.729 124.723 119.070 -0.126 0.000 2.906 55 H HA 0.367 4.923 4.556 -0.001 0.000 0.324 55 H C -1.176 174.035 175.328 -0.194 0.000 0.973 55 H CA -0.621 55.411 56.048 -0.027 0.000 1.321 55 H CB 1.447 31.182 29.762 -0.045 0.000 1.535 55 H HN 0.300 nan 8.280 nan 0.000 0.518 56 F N 4.825 124.716 119.950 -0.100 0.000 2.427 56 F HA 0.208 4.734 4.527 -0.001 0.000 0.352 56 F C -1.577 174.248 175.800 0.042 0.000 1.100 56 F CA -2.157 55.697 58.000 -0.244 0.000 1.191 56 F CB 0.474 39.156 39.000 -0.529 0.000 1.128 56 F HN 0.294 nan 8.300 nan 0.000 0.533 57 P HA 0.005 nan 4.420 nan 0.000 0.269 57 P C 0.371 177.839 177.300 0.281 0.000 1.209 57 P CA -0.084 63.108 63.100 0.153 0.000 0.776 57 P CB 0.606 32.351 31.700 0.074 0.000 0.876 58 T N 0.419 115.071 114.554 0.164 0.000 3.219 58 T HA -0.071 4.279 4.350 -0.001 0.000 0.264 58 T C 0.731 175.543 174.700 0.186 0.000 1.178 58 T CA 1.216 63.388 62.100 0.120 0.000 1.057 58 T CB -0.713 68.137 68.868 -0.030 0.000 0.919 58 T HN 0.623 nan 8.240 nan 0.000 0.545 59 D N -1.321 119.218 120.400 0.232 0.000 2.594 59 D HA -0.017 4.622 4.640 -0.001 0.000 0.256 59 D C 0.102 176.571 176.300 0.282 0.000 1.393 59 D CA -0.610 53.533 54.000 0.239 0.000 0.797 59 D CB -0.576 40.340 40.800 0.194 0.000 1.110 59 D HN 0.258 nan 8.370 nan 0.000 0.495 60 Y N 3.476 123.868 120.300 0.153 0.000 2.788 60 Y HA 0.066 4.616 4.550 -0.000 0.000 0.341 60 Y C -1.416 174.497 175.900 0.021 0.000 1.258 60 Y CA -0.563 57.593 58.100 0.093 0.000 1.503 60 Y CB 0.813 39.348 38.460 0.124 0.000 1.325 60 Y HN -0.101 nan 8.280 nan 0.000 0.614 61 P HA 0.023 nan 4.420 nan 0.000 0.261 61 P C 0.350 177.497 177.300 -0.254 0.000 1.352 61 P CA 0.503 62.961 63.100 -1.069 0.000 0.891 61 P CB -0.169 30.890 31.700 -1.069 0.000 1.383 62 F N 0.667 120.654 119.950 0.062 0.000 2.748 62 F HA 0.198 4.725 4.527 -0.001 0.000 0.299 62 F C 1.323 177.251 175.800 0.213 0.000 1.154 62 F CA 0.677 58.776 58.000 0.165 0.000 1.446 62 F CB -0.026 39.023 39.000 0.082 0.000 1.112 62 F HN -0.120 nan 8.300 nan 0.000 0.584 63 K N 0.912 121.454 120.400 0.236 0.000 2.427 63 K HA 0.326 4.646 4.320 -0.001 0.000 0.252 63 K C -2.851 173.508 176.600 -0.402 0.000 0.931 63 K CA -2.386 53.895 56.287 -0.010 0.000 0.793 63 K CB 2.084 34.613 32.500 0.049 0.000 1.211 63 K HN -0.312 nan 8.250 nan 0.000 0.426 64 P HA 0.121 nan 4.420 nan 0.000 0.271 64 P C -2.678 174.230 177.300 -0.654 0.000 1.218 64 P CA -1.218 61.135 63.100 -1.246 0.000 0.780 64 P CB 0.411 31.533 31.700 -0.963 0.000 0.901 65 P HA 0.113 nan 4.420 nan 0.000 0.274 65 P C -0.597 176.435 177.300 -0.447 0.000 1.237 65 P CA -0.164 62.511 63.100 -0.709 0.000 0.793 65 P CB 0.492 31.505 31.700 -1.146 0.000 0.977 66 K N 1.766 121.975 120.400 -0.318 0.000 2.250 66 K HA 0.352 4.671 4.320 -0.001 0.000 0.280 66 K C -0.339 176.172 176.600 -0.149 0.000 1.098 66 K CA -0.685 55.514 56.287 -0.147 0.000 0.916 66 K CB 0.073 32.577 32.500 0.006 0.000 1.209 66 K HN 0.206 nan 8.250 nan 0.000 0.461 67 V N 1.648 121.472 119.914 -0.150 0.000 2.435 67 V HA 0.744 4.864 4.120 -0.001 0.000 0.290 67 V C -0.134 175.931 176.094 -0.050 0.000 1.030 67 V CA -0.882 61.339 62.300 -0.132 0.000 0.881 67 V CB 1.465 33.196 31.823 -0.153 0.000 0.983 67 V HN 0.815 nan 8.190 nan 0.000 0.445 68 A N 3.994 126.792 122.820 -0.036 0.000 2.517 68 A HA 0.770 5.089 4.320 -0.001 0.000 0.297 68 A C -1.125 176.489 177.584 0.051 0.000 1.050 68 A CA -0.525 51.542 52.037 0.050 0.000 0.694 68 A CB 0.939 19.983 19.000 0.074 0.000 1.277 68 A HN 0.568 nan 8.150 nan 0.000 0.400 69 F N 1.300 121.256 119.950 0.011 0.000 2.495 69 F HA 0.286 4.812 4.527 -0.001 0.000 0.365 69 F C 1.651 177.500 175.800 0.081 0.000 1.090 69 F CA 1.255 59.283 58.000 0.047 0.000 1.235 69 F CB 1.498 40.511 39.000 0.022 0.000 1.119 69 F HN 0.636 nan 8.300 nan 0.000 0.562 70 T N 0.829 115.542 114.554 0.266 0.000 3.015 70 T HA 0.036 4.386 4.350 -0.001 0.000 0.250 70 T C 0.520 175.376 174.700 0.260 0.000 1.057 70 T CA 0.394 62.624 62.100 0.217 0.000 1.066 70 T CB 0.118 69.089 68.868 0.172 0.000 0.959 70 T HN 0.444 nan 8.240 nan 0.000 0.488 71 T N 2.639 117.436 114.554 0.405 0.000 2.837 71 T HA 0.395 4.744 4.350 -0.001 0.000 0.285 71 T C 0.019 174.954 174.700 0.392 0.000 0.984 71 T CA -0.599 61.751 62.100 0.416 0.000 1.049 71 T CB 1.714 70.903 68.868 0.535 0.000 0.947 71 T HN 0.116 nan 8.240 nan 0.000 0.472 72 R N 2.569 123.183 120.500 0.190 0.000 2.491 72 R HA 0.559 4.898 4.340 -0.001 0.000 0.283 72 R C -0.643 175.839 176.300 0.302 0.000 1.072 72 R CA -0.118 55.995 56.100 0.022 0.000 1.048 72 R CB 0.271 30.234 30.300 -0.562 0.000 0.983 72 R HN 0.671 nan 8.270 nan 0.000 0.450 73 I N 3.197 123.945 120.570 0.296 0.000 2.827 73 I HA 0.202 4.372 4.170 -0.001 0.000 0.298 73 I C -1.749 174.671 176.117 0.505 0.000 1.235 73 I CA -1.076 60.481 61.300 0.429 0.000 1.021 73 I CB 1.781 39.720 38.000 -0.102 0.000 1.259 73 I HN 0.709 nan 8.210 nan 0.000 0.427 74 Y N 7.511 128.076 120.300 0.442 0.000 2.595 74 Y HA 0.432 4.981 4.550 -0.001 0.000 0.347 74 Y C -0.902 175.064 175.900 0.110 0.000 1.025 74 Y CA 0.165 58.264 58.100 -0.002 0.000 1.295 74 Y CB -0.134 37.990 38.460 -0.560 0.000 1.147 74 Y HN 0.477 nan 8.280 nan 0.000 0.515 75 H N 7.524 126.490 119.070 -0.173 0.000 2.974 75 H HA 0.260 4.815 4.556 -0.001 0.000 0.366 75 H C -2.387 172.826 175.328 -0.191 0.000 1.155 75 H CA -2.115 53.889 56.048 -0.072 0.000 1.186 75 H CB 3.049 32.703 29.762 -0.180 0.000 1.799 75 H HN 0.316 nan 8.280 nan 0.000 0.541 76 P HA -0.093 nan 4.420 nan 0.000 0.218 76 P C -0.087 177.207 177.300 -0.010 0.000 1.149 76 P CA 1.202 64.176 63.100 -0.210 0.000 0.817 76 P CB 0.525 31.993 31.700 -0.386 0.000 0.785 77 N N -0.488 118.387 118.700 0.291 0.000 2.279 77 N HA 0.276 5.016 4.740 -0.001 0.000 0.226 77 N C -0.148 175.357 175.510 -0.008 0.000 1.126 77 N CA -0.057 53.073 53.050 0.132 0.000 0.846 77 N CB 0.071 38.639 38.487 0.135 0.000 1.050 77 N HN 0.191 nan 8.380 nan 0.000 0.502 78 I N 0.865 121.421 120.570 -0.024 0.000 2.529 78 I HA 0.199 4.369 4.170 -0.001 0.000 0.284 78 I C -0.846 175.215 176.117 -0.093 0.000 1.088 78 I CA -1.102 60.100 61.300 -0.162 0.000 1.062 78 I CB 1.350 39.072 38.000 -0.463 0.000 1.218 78 I HN 0.081 nan 8.210 nan 0.000 0.442 79 N N 3.166 121.836 118.700 -0.051 0.000 2.431 79 N HA 0.207 4.946 4.740 -0.001 0.000 0.289 79 N C 1.051 176.560 175.510 -0.002 0.000 1.277 79 N CA -0.253 52.785 53.050 -0.020 0.000 0.972 79 N CB 0.252 38.734 38.487 -0.009 0.000 1.143 79 N HN 0.495 nan 8.380 nan 0.000 0.578 80 S N -1.041 114.667 115.700 0.014 0.000 2.419 80 S HA -0.185 4.285 4.470 -0.001 0.000 0.235 80 S C 1.000 175.604 174.600 0.006 0.000 1.019 80 S CA 1.234 59.440 58.200 0.009 0.000 0.982 80 S CB -0.973 62.232 63.200 0.009 0.000 0.789 80 S HN 0.669 nan 8.310 nan 0.000 0.490 81 N N 1.138 119.847 118.700 0.014 0.000 2.515 81 N HA 0.297 5.036 4.740 -0.001 0.000 0.185 81 N C 1.173 176.714 175.510 0.053 0.000 1.109 81 N CA 0.508 53.574 53.050 0.026 0.000 0.903 81 N CB -0.066 38.434 38.487 0.022 0.000 0.969 81 N HN 0.628 nan 8.380 nan 0.000 0.450 82 G N -0.274 108.559 108.800 0.055 0.000 2.179 82 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.260 82 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.260 82 G C -0.013 174.963 174.900 0.126 0.000 0.977 82 G CA 0.049 45.221 45.100 0.120 0.000 0.641 82 G HN 0.311 nan 8.290 nan 0.000 0.533 83 S N 0.364 116.100 115.700 0.060 0.000 2.549 83 S HA 0.503 4.972 4.470 -0.001 0.000 0.283 83 S C 0.668 175.286 174.600 0.031 0.000 1.320 83 S CA 0.135 58.362 58.200 0.046 0.000 1.058 83 S CB 0.856 64.068 63.200 0.021 0.000 0.882 83 S HN 0.412 nan 8.310 nan 0.000 0.498 84 I N 1.969 122.565 120.570 0.042 0.000 2.377 84 I HA 0.256 4.425 4.170 -0.001 0.000 0.293 84 I C -0.035 176.079 176.117 -0.004 0.000 0.987 84 I CA -0.504 60.806 61.300 0.016 0.000 1.185 84 I CB 1.346 39.384 38.000 0.064 0.000 1.341 84 I HN 0.557 nan 8.210 nan 0.000 0.455 85 C N 8.432 127.721 119.300 -0.018 0.000 2.116 85 C HA 0.578 5.037 4.460 -0.001 0.000 0.367 85 C C -0.463 174.525 174.990 -0.003 0.000 1.039 85 C CA -0.329 58.685 59.018 -0.007 0.000 1.465 85 C CB -1.202 26.535 27.740 -0.006 0.000 1.783 85 C HN 0.581 nan 8.230 nan 0.000 0.470 86 L N 7.126 128.352 121.223 0.005 0.000 2.404 86 L HA 0.464 4.804 4.340 -0.001 0.000 0.272 86 L C 1.169 178.058 176.870 0.032 0.000 0.980 86 L CA 0.148 54.997 54.840 0.015 0.000 0.836 86 L CB 1.216 43.283 42.059 0.014 0.000 1.238 86 L HN 0.748 nan 8.230 nan 0.000 0.408 87 D N 4.887 125.308 120.400 0.036 0.000 2.154 87 D HA -0.314 4.326 4.640 -0.001 0.000 0.190 87 D C 1.550 177.901 176.300 0.085 0.000 1.003 87 D CA 2.599 56.629 54.000 0.050 0.000 0.849 87 D CB -0.492 40.333 40.800 0.041 0.000 0.942 87 D HN 0.739 nan 8.370 nan 0.000 0.446 88 I N -2.156 118.475 120.570 0.102 0.000 3.083 88 I HA -0.023 4.147 4.170 -0.001 0.000 0.273 88 I C 2.077 178.346 176.117 0.254 0.000 1.297 88 I CA 0.533 61.942 61.300 0.182 0.000 1.452 88 I CB -0.462 37.632 38.000 0.156 0.000 1.078 88 I HN -0.081 nan 8.210 nan 0.000 0.484 89 L N 0.317 121.614 121.223 0.123 0.000 2.591 89 L HA 0.185 4.525 4.340 -0.001 0.000 0.228 89 L C 2.025 178.894 176.870 -0.000 0.000 1.133 89 L CA 0.408 55.269 54.840 0.035 0.000 0.880 89 L CB -0.075 41.978 42.059 -0.011 0.000 1.033 89 L HN 0.402 nan 8.230 nan 0.000 0.450 90 R N -2.443 118.102 120.500 0.075 0.000 5.264 90 R HA 0.023 4.363 4.340 -0.001 0.000 0.100 90 R C 1.868 178.244 176.300 0.127 0.000 1.065 90 R CA 0.617 56.753 56.100 0.060 0.000 0.773 90 R CB -0.437 29.878 30.300 0.026 0.000 1.112 90 R HN -0.141 nan 8.270 nan 0.000 0.383 91 S N 0.380 116.139 115.700 0.098 0.000 2.355 91 S HA -0.100 4.370 4.470 -0.001 0.000 0.222 91 S C 1.025 175.694 174.600 0.114 0.000 1.031 91 S CA 1.465 59.721 58.200 0.094 0.000 0.993 91 S CB -0.003 63.231 63.200 0.058 0.000 0.859 91 S HN 0.338 nan 8.310 nan 0.000 0.453 92 Q N 0.611 120.479 119.800 0.113 0.000 2.239 92 Q HA 0.196 4.535 4.340 -0.001 0.000 0.219 92 Q C -0.362 175.711 176.000 0.122 0.000 0.901 92 Q CA -0.173 55.683 55.803 0.089 0.000 0.949 92 Q CB -0.075 28.698 28.738 0.059 0.000 1.038 92 Q HN 0.597 nan 8.270 nan 0.000 0.458 93 W N 0.314 121.620 121.300 0.010 0.000 2.251 93 W HA 0.482 5.142 4.660 -0.000 0.000 0.329 93 W C -0.390 176.136 176.519 0.012 0.000 1.234 93 W CA -0.193 57.158 57.345 0.011 0.000 1.228 93 W CB 1.191 30.663 29.460 0.019 0.000 1.135 93 W HN 0.014 nan 8.180 nan 0.000 0.576 94 S N 4.798 119.684 115.700 -1.357 0.000 2.546 94 S HA 0.441 4.911 4.470 -0.001 0.000 0.274 94 S C -2.095 171.680 174.600 -1.375 0.000 1.121 94 S CA -1.431 56.176 58.200 -0.988 0.000 0.887 94 S CB 2.247 65.121 63.200 -0.542 0.000 1.094 94 S HN 0.272 nan 8.310 nan 0.000 0.474 95 P HA 0.116 nan 4.420 nan 0.000 0.226 95 P C 1.015 178.029 177.300 -0.477 0.000 1.153 95 P CA 0.909 63.740 63.100 -0.449 0.000 0.777 95 P CB 0.011 31.491 31.700 -0.368 0.000 0.794 96 A N -1.469 121.079 122.820 -0.453 0.000 2.119 96 A HA -0.004 4.316 4.320 -0.001 0.000 0.217 96 A C 0.888 178.275 177.584 -0.330 0.000 1.153 96 A CA 0.757 52.602 52.037 -0.319 0.000 0.692 96 A CB -0.995 17.861 19.000 -0.239 0.000 0.799 96 A HN 0.091 nan 8.150 nan 0.000 0.458 97 L N 0.316 121.205 121.223 -0.557 0.000 2.421 97 L HA 0.451 4.790 4.340 -0.001 0.000 0.263 97 L C 0.905 177.722 176.870 -0.089 0.000 1.122 97 L CA 0.651 55.251 54.840 -0.401 0.000 0.804 97 L CB 1.329 43.004 42.059 -0.640 0.000 1.150 97 L HN 0.364 nan 8.230 nan 0.000 0.457 98 T N -2.400 112.213 114.554 0.099 0.000 2.864 98 T HA 0.466 4.816 4.350 -0.001 0.000 0.289 98 T C 0.885 175.732 174.700 0.245 0.000 1.082 98 T CA -0.625 61.617 62.100 0.237 0.000 1.009 98 T CB 0.803 69.756 68.868 0.142 0.000 1.234 98 T HN 0.163 nan 8.240 nan 0.000 0.526 99 I N 1.109 121.810 120.570 0.219 0.000 2.361 99 I HA -0.053 4.116 4.170 -0.001 0.000 0.251 99 I C 2.776 178.972 176.117 0.132 0.000 1.133 99 I CA 1.295 62.674 61.300 0.131 0.000 1.413 99 I CB -0.879 37.199 38.000 0.130 0.000 1.073 99 I HN 0.836 nan 8.210 nan 0.000 0.424 100 S N 0.145 115.931 115.700 0.142 0.000 2.368 100 S HA -0.173 4.297 4.470 -0.001 0.000 0.225 100 S C 2.137 176.784 174.600 0.079 0.000 1.030 100 S CA 1.244 59.510 58.200 0.109 0.000 0.999 100 S CB -0.061 63.199 63.200 0.099 0.000 0.844 100 S HN 0.270 nan 8.310 nan 0.000 0.459 101 K N 0.909 121.356 120.400 0.079 0.000 2.148 101 K HA 0.049 4.368 4.320 -0.001 0.000 0.204 101 K C 2.120 178.760 176.600 0.066 0.000 1.050 101 K CA 0.857 57.179 56.287 0.059 0.000 0.942 101 K CB -0.868 31.658 32.500 0.044 0.000 0.724 101 K HN 0.352 nan 8.250 nan 0.000 0.446 102 V N 2.275 122.243 119.914 0.089 0.000 2.295 102 V HA -0.232 3.887 4.120 -0.001 0.000 0.246 102 V C 2.485 178.596 176.094 0.028 0.000 1.049 102 V CA 1.468 63.810 62.300 0.070 0.000 1.024 102 V CB -0.563 31.291 31.823 0.052 0.000 0.648 102 V HN 0.174 nan 8.190 nan 0.000 0.447 103 L N -0.697 120.542 121.223 0.027 0.000 1.970 103 L HA -0.188 4.152 4.340 -0.001 0.000 0.212 103 L C 2.546 179.421 176.870 0.009 0.000 1.071 103 L CA 1.395 56.238 54.840 0.006 0.000 0.751 103 L CB -0.791 41.281 42.059 0.023 0.000 0.889 103 L HN 0.274 nan 8.230 nan 0.000 0.432 104 L N -0.305 120.933 121.223 0.024 0.000 2.129 104 L HA -0.216 4.123 4.340 -0.001 0.000 0.212 104 L C 2.693 179.576 176.870 0.022 0.000 1.087 104 L CA 1.687 56.541 54.840 0.024 0.000 0.757 104 L CB -1.319 40.758 42.059 0.029 0.000 0.896 104 L HN 0.305 nan 8.230 nan 0.000 0.434 105 S N -0.236 115.478 115.700 0.024 0.000 2.383 105 S HA -0.069 4.401 4.470 -0.001 0.000 0.227 105 S C 2.017 176.624 174.600 0.013 0.000 1.026 105 S CA 0.900 59.114 58.200 0.023 0.000 0.981 105 S CB -0.019 63.202 63.200 0.034 0.000 0.818 105 S HN 0.332 nan 8.310 nan 0.000 0.472 106 I N 1.002 121.573 120.570 0.002 0.000 2.233 106 I HA -0.172 3.997 4.170 -0.001 0.000 0.243 106 I C 2.177 178.284 176.117 -0.016 0.000 1.093 106 I CA 0.706 62.000 61.300 -0.010 0.000 1.380 106 I CB -0.448 37.539 38.000 -0.023 0.000 1.067 106 I HN 0.342 nan 8.210 nan 0.000 0.413 107 C N 0.330 119.625 119.300 -0.009 0.000 2.411 107 C HA -0.138 4.322 4.460 -0.001 0.000 0.279 107 C C 3.120 178.122 174.990 0.020 0.000 1.288 107 C CA 1.097 60.115 59.018 -0.000 0.000 1.764 107 C CB -1.113 26.636 27.740 0.015 0.000 1.974 107 C HN 0.493 nan 8.230 nan 0.000 0.498 108 S N 0.863 116.577 115.700 0.024 0.000 2.387 108 S HA -0.108 4.361 4.470 -0.001 0.000 0.226 108 S C 1.712 176.342 174.600 0.049 0.000 1.026 108 S CA 0.926 59.150 58.200 0.040 0.000 0.972 108 S CB -0.407 62.813 63.200 0.033 0.000 0.814 108 S HN 0.539 nan 8.310 nan 0.000 0.477 109 L N 1.858 123.097 121.223 0.028 0.000 2.083 109 L HA -0.007 4.333 4.340 -0.001 0.000 0.209 109 L C 1.890 178.837 176.870 0.129 0.000 1.083 109 L CA 1.456 56.323 54.840 0.046 0.000 0.752 109 L CB -0.568 41.462 42.059 -0.049 0.000 0.899 109 L HN 0.228 nan 8.230 nan 0.000 0.433 110 L N -1.374 119.863 121.223 0.023 0.000 2.093 110 L HA -0.248 4.092 4.340 -0.001 0.000 0.208 110 L C 2.694 179.713 176.870 0.248 0.000 1.085 110 L CA 1.702 56.560 54.840 0.030 0.000 0.755 110 L CB -1.501 40.455 42.059 -0.172 0.000 0.904 110 L HN 0.497 nan 8.230 nan 0.000 0.435 111 C N -0.297 119.108 119.300 0.176 0.000 2.485 111 C HA 0.004 4.463 4.460 -0.001 0.000 0.278 111 C C 0.550 175.630 174.990 0.150 0.000 1.356 111 C CA 0.054 59.180 59.018 0.181 0.000 1.747 111 C CB -0.487 27.328 27.740 0.124 0.000 2.001 111 C HN 0.433 nan 8.230 nan 0.000 0.501 112 D N 1.324 121.794 120.400 0.117 0.000 2.364 112 D HA 0.259 4.898 4.640 -0.001 0.000 0.251 112 D C -2.612 173.707 176.300 0.031 0.000 1.282 112 D CA -0.611 53.436 54.000 0.079 0.000 0.927 112 D CB 0.767 41.606 40.800 0.065 0.000 1.267 112 D HN 0.364 nan 8.370 nan 0.000 0.531 113 P HA 0.145 nan 4.420 nan 0.000 0.274 113 P C -0.343 176.810 177.300 -0.244 0.000 1.246 113 P CA -0.501 62.474 63.100 -0.208 0.000 0.795 113 P CB 1.172 32.442 31.700 -0.717 0.000 1.006 114 N N 2.238 120.838 118.700 -0.168 0.000 2.955 114 N HA 0.135 4.874 4.740 -0.001 0.000 0.242 114 N C -1.643 173.775 175.510 -0.154 0.000 1.123 114 N CA -1.534 51.447 53.050 -0.115 0.000 0.949 114 N CB 0.490 38.953 38.487 -0.041 0.000 1.214 114 N HN 0.353 nan 8.380 nan 0.000 0.504 115 P HA -0.118 nan 4.420 nan 0.000 0.226 115 P C 0.236 177.507 177.300 -0.050 0.000 1.146 115 P CA 0.967 63.977 63.100 -0.151 0.000 0.773 115 P CB 0.589 32.281 31.700 -0.015 0.000 0.772 116 D N -0.191 120.190 120.400 -0.032 0.000 2.162 116 D HA -0.072 4.568 4.640 -0.001 0.000 0.203 116 D C 0.679 176.968 176.300 -0.018 0.000 0.967 116 D CA 1.071 55.063 54.000 -0.013 0.000 0.840 116 D CB -0.206 40.591 40.800 -0.004 0.000 0.972 116 D HN 0.172 nan 8.370 nan 0.000 0.482 117 D N 1.271 121.654 120.400 -0.027 0.000 2.590 117 D HA 0.157 4.797 4.640 -0.001 0.000 0.280 117 D C -2.473 173.809 176.300 -0.030 0.000 1.197 117 D CA -1.689 52.298 54.000 -0.020 0.000 0.967 117 D CB 1.206 41.999 40.800 -0.012 0.000 0.987 117 D HN 0.070 nan 8.370 nan 0.000 0.508 118 P HA 0.074 nan 4.420 nan 0.000 0.286 118 P C 0.562 177.845 177.300 -0.029 0.000 1.269 118 P CA -0.575 62.499 63.100 -0.044 0.000 0.787 118 P CB 2.213 33.885 31.700 -0.047 0.000 0.920 119 L N 4.242 125.448 121.223 -0.028 0.000 2.477 119 L HA 0.153 4.492 4.340 -0.001 0.000 0.220 119 L C 0.400 177.254 176.870 -0.027 0.000 1.106 119 L CA 0.914 55.741 54.840 -0.021 0.000 0.851 119 L CB 0.409 42.458 42.059 -0.017 0.000 0.994 119 L HN 0.110 nan 8.230 nan 0.000 0.462 120 V N 0.447 120.335 119.914 -0.043 0.000 2.380 120 V HA 0.272 4.392 4.120 -0.001 0.000 0.272 120 V C -1.592 174.470 176.094 -0.054 0.000 1.011 120 V CA -0.987 61.281 62.300 -0.053 0.000 0.826 120 V CB 1.086 32.854 31.823 -0.091 0.000 1.040 120 V HN -0.005 nan 8.190 nan 0.000 0.441 121 P HA -0.254 nan 4.420 nan 0.000 0.218 121 P C 1.696 178.989 177.300 -0.010 0.000 1.165 121 P CA 1.507 64.597 63.100 -0.017 0.000 0.922 121 P CB 0.509 32.206 31.700 -0.005 0.000 0.794 122 E N -0.456 119.739 120.200 -0.008 0.000 2.085 122 E HA -0.168 4.182 4.350 -0.001 0.000 0.194 122 E C 1.854 178.465 176.600 0.018 0.000 0.994 122 E CA 1.261 57.668 56.400 0.011 0.000 0.801 122 E CB -1.073 28.640 29.700 0.021 0.000 0.743 122 E HN 0.200 nan 8.360 nan 0.000 0.453 123 I N 0.057 120.597 120.570 -0.050 0.000 2.394 123 I HA -0.229 3.941 4.170 -0.001 0.000 0.251 123 I C 2.267 178.415 176.117 0.051 0.000 1.136 123 I CA 0.864 62.133 61.300 -0.052 0.000 1.425 123 I CB -0.445 37.360 38.000 -0.325 0.000 1.079 123 I HN 0.147 nan 8.210 nan 0.000 0.425 124 A N 0.994 123.809 122.820 -0.010 0.000 1.930 124 A HA -0.167 4.153 4.320 -0.001 0.000 0.217 124 A C 2.433 180.069 177.584 0.087 0.000 1.175 124 A CA 1.239 53.275 52.037 -0.002 0.000 0.627 124 A CB -0.413 18.569 19.000 -0.030 0.000 0.815 124 A HN 0.291 nan 8.150 nan 0.000 0.443 125 R N -0.239 120.305 120.500 0.073 0.000 2.070 125 R HA -0.084 4.256 4.340 -0.001 0.000 0.227 125 R C 2.255 178.613 176.300 0.097 0.000 1.147 125 R CA 1.690 57.833 56.100 0.072 0.000 0.924 125 R CB -0.746 29.584 30.300 0.051 0.000 0.827 125 R HN 0.741 nan 8.270 nan 0.000 0.431 126 I N -1.328 119.316 120.570 0.123 0.000 2.502 126 I HA -0.300 3.870 4.170 -0.001 0.000 0.258 126 I C 2.148 178.363 176.117 0.164 0.000 1.172 126 I CA 1.562 62.944 61.300 0.136 0.000 1.430 126 I CB -0.444 37.657 38.000 0.168 0.000 1.086 126 I HN 0.199 nan 8.210 nan 0.000 0.440 127 Y N 2.059 122.389 120.300 0.050 0.000 2.243 127 Y HA -0.070 4.480 4.550 -0.001 0.000 0.293 127 Y C 2.392 178.219 175.900 -0.121 0.000 1.124 127 Y CA 1.495 59.523 58.100 -0.119 0.000 1.159 127 Y CB -0.088 38.185 38.460 -0.311 0.000 1.008 127 Y HN 0.017 nan 8.280 nan 0.000 0.527 128 K N -0.779 119.619 120.400 -0.004 0.000 2.103 128 K HA -0.066 4.253 4.320 -0.001 0.000 0.204 128 K C 1.773 178.310 176.600 -0.105 0.000 1.052 128 K CA 1.756 57.996 56.287 -0.078 0.000 0.945 128 K CB -0.171 32.350 32.500 0.035 0.000 0.722 128 K HN 0.466 nan 8.250 nan 0.000 0.443 129 T N -2.487 112.036 114.554 -0.051 0.000 3.040 129 T HA 0.057 4.406 4.350 -0.001 0.000 0.250 129 T C 0.350 175.025 174.700 -0.043 0.000 1.058 129 T CA -0.042 62.033 62.100 -0.042 0.000 0.988 129 T CB 0.407 69.268 68.868 -0.011 0.000 0.993 129 T HN -0.107 nan 8.240 nan 0.000 0.519 130 D N 0.474 120.846 120.400 -0.047 0.000 3.285 130 D HA 0.232 4.872 4.640 -0.001 0.000 0.273 130 D C 0.985 177.272 176.300 -0.022 0.000 1.295 130 D CA -0.274 53.709 54.000 -0.029 0.000 0.762 130 D CB 0.388 41.190 40.800 0.004 0.000 1.379 130 D HN 0.091 nan 8.370 nan 0.000 0.612 131 R N 0.224 120.659 120.500 -0.107 0.000 2.133 131 R HA -0.180 4.160 4.340 -0.001 0.000 0.247 131 R C 1.597 177.903 176.300 0.009 0.000 1.151 131 R CA 1.654 57.680 56.100 -0.122 0.000 0.971 131 R CB 0.225 30.375 30.300 -0.250 0.000 0.866 131 R HN 0.432 nan 8.270 nan 0.000 0.447 132 E N 0.518 120.706 120.200 -0.020 0.000 2.048 132 E HA -0.245 4.104 4.350 -0.001 0.000 0.202 132 E C 1.925 178.520 176.600 -0.009 0.000 1.021 132 E CA 1.480 57.872 56.400 -0.014 0.000 0.825 132 E CB -0.094 29.591 29.700 -0.025 0.000 0.756 132 E HN 0.307 nan 8.360 nan 0.000 0.454 133 K N -0.031 120.363 120.400 -0.009 0.000 2.155 133 K HA -0.147 4.172 4.320 -0.001 0.000 0.203 133 K C 2.164 178.716 176.600 -0.080 0.000 1.052 133 K CA 0.934 57.194 56.287 -0.045 0.000 0.948 133 K CB -0.225 32.255 32.500 -0.034 0.000 0.728 133 K HN 0.189 nan 8.250 nan 0.000 0.448 134 Y N 3.037 123.283 120.300 -0.090 0.000 2.097 134 Y HA -0.261 4.288 4.550 -0.000 0.000 0.282 134 Y C 1.742 177.552 175.900 -0.149 0.000 1.152 134 Y CA 1.670 59.730 58.100 -0.067 0.000 1.136 134 Y CB -0.376 38.120 38.460 0.059 0.000 0.975 134 Y HN 0.076 nan 8.280 nan 0.000 0.498 135 N N 0.588 119.321 118.700 0.055 0.000 2.223 135 N HA -0.158 4.582 4.740 -0.001 0.000 0.185 135 N C 1.881 177.252 175.510 -0.232 0.000 1.016 135 N CA 1.492 54.496 53.050 -0.075 0.000 0.863 135 N CB -0.403 38.105 38.487 0.037 0.000 0.983 135 N HN 0.494 nan 8.380 nan 0.000 0.429 136 R N 0.728 121.107 120.500 -0.202 0.000 2.080 136 R HA 0.009 4.349 4.340 -0.001 0.000 0.236 136 R C 2.277 178.398 176.300 -0.298 0.000 1.137 136 R CA 1.091 57.073 56.100 -0.196 0.000 0.943 136 R CB -0.324 29.887 30.300 -0.149 0.000 0.846 136 R HN 0.245 nan 8.270 nan 0.000 0.431 137 I N 0.250 120.525 120.570 -0.492 0.000 2.439 137 I HA -0.151 4.019 4.170 -0.001 0.000 0.251 137 I C 2.563 178.159 176.117 -0.868 0.000 1.139 137 I CA 0.864 61.718 61.300 -0.742 0.000 1.438 137 I CB -0.369 36.926 38.000 -1.175 0.000 1.085 137 I HN 0.164 nan 8.210 nan 0.000 0.427 138 A N 1.085 123.375 122.820 -0.884 0.000 1.933 138 A HA -0.220 4.100 4.320 -0.001 0.000 0.218 138 A C 2.480 179.903 177.584 -0.269 0.000 1.175 138 A CA 1.603 53.284 52.037 -0.594 0.000 0.628 138 A CB -0.596 17.938 19.000 -0.776 0.000 0.814 138 A HN 0.357 nan 8.150 nan 0.000 0.444 139 R N 0.011 120.353 120.500 -0.264 0.000 2.092 139 R HA -0.132 4.207 4.340 -0.001 0.000 0.231 139 R C 1.910 178.201 176.300 -0.016 0.000 1.119 139 R CA 1.626 57.663 56.100 -0.106 0.000 0.970 139 R CB -0.225 30.011 30.300 -0.106 0.000 0.864 139 R HN 0.705 nan 8.270 nan 0.000 0.440 140 E N -0.619 119.547 120.200 -0.057 0.000 2.047 140 E HA -0.201 4.149 4.350 -0.001 0.000 0.191 140 E C 1.711 178.453 176.600 0.236 0.000 0.987 140 E CA 1.090 57.515 56.400 0.042 0.000 0.799 140 E CB -0.205 29.506 29.700 0.019 0.000 0.752 140 E HN 0.410 nan 8.360 nan 0.000 0.449 141 W N 1.546 122.859 121.300 0.023 0.000 2.374 141 W HA -0.076 4.584 4.660 0.000 0.000 0.288 141 W C 2.360 179.020 176.519 0.235 0.000 1.218 141 W CA 1.056 58.537 57.345 0.227 0.000 1.245 141 W CB -1.060 28.700 29.460 0.500 0.000 1.126 141 W HN 0.038 nan 8.180 nan 0.000 0.545 142 T N 0.351 115.157 114.554 0.420 0.000 2.737 142 T HA -0.287 4.063 4.350 -0.001 0.000 0.269 142 T C 1.658 176.445 174.700 0.146 0.000 1.040 142 T CA 2.033 64.344 62.100 0.352 0.000 1.142 142 T CB -0.258 68.793 68.868 0.305 0.000 0.861 142 T HN 0.301 nan 8.240 nan 0.000 0.456 143 Q N 0.167 120.008 119.800 0.068 0.000 2.096 143 Q HA 0.007 4.347 4.340 -0.001 0.000 0.197 143 Q C 2.382 178.312 176.000 -0.116 0.000 0.964 143 Q CA 0.945 56.737 55.803 -0.018 0.000 0.838 143 Q CB -0.051 28.674 28.738 -0.021 0.000 0.906 143 Q HN 0.279 nan 8.270 nan 0.000 0.444 144 K N -0.458 119.782 120.400 -0.268 0.000 2.155 144 K HA -0.099 4.221 4.320 -0.001 0.000 0.203 144 K C 1.011 177.209 176.600 -0.669 0.000 1.052 144 K CA 1.298 57.218 56.287 -0.610 0.000 0.948 144 K CB 0.128 31.949 32.500 -1.132 0.000 0.728 144 K HN 0.274 nan 8.250 nan 0.000 0.448 145 Y N -2.377 117.943 120.300 0.033 0.000 2.585 145 Y HA 0.402 4.952 4.550 -0.001 0.000 0.272 145 Y C 1.548 177.446 175.900 -0.004 0.000 1.119 145 Y CA -0.065 58.049 58.100 0.024 0.000 1.255 145 Y CB -0.034 38.460 38.460 0.056 0.000 1.284 145 Y HN -0.071 nan 8.280 nan 0.000 0.499 146 A N -0.271 122.588 122.820 0.066 0.000 2.308 146 A HA 0.321 4.640 4.320 -0.001 0.000 0.217 146 A C 0.777 178.278 177.584 -0.138 0.000 1.216 146 A CA 0.206 52.118 52.037 -0.208 0.000 0.864 146 A CB -0.218 18.404 19.000 -0.630 0.000 0.902 146 A HN 0.048 nan 8.150 nan 0.000 0.499 147 M N 0.000 119.573 119.600 -0.045 0.000 2.572 147 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 147 M CA 0.000 55.284 55.300 -0.026 0.000 0.988 147 M CB 0.000 32.589 32.600 -0.019 0.000 1.302 147 M HN 0.000 nan 8.290 nan 0.000 0.411