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 1q7y_1_N DATA FIRST_RESID 1 DATA SEQUENCE ARSAYSYIRE AWKRPKEGQI AELMWHRMQE WRNEPAVVRI ERPTRLDRAR DATA SEQUENCE SLGYKAKQGI IVVRVAIRKG SSRRTRFNKG RRSKRMMVNR ITRKKNIQRI DATA SEQUENCE AEERANRKFP NLRVLNSYSV GEDGRHKWHE VILIDPDHPA IKSDDQLSWI DATA SEQUENCE SRTRHRLRTF RGLTSAGRRC RGLRGQGKGS EKVRPSLRVN GAKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.616 177.584 0.053 0.000 1.274 1 A CA 0.000 52.060 52.037 0.039 0.000 0.836 1 A CB 0.000 19.024 19.000 0.039 0.000 0.831 2 R N 1.014 121.556 120.500 0.071 0.000 2.523 2 R HA 0.237 4.577 4.340 0.000 0.000 0.281 2 R C 0.920 177.304 176.300 0.140 0.000 0.969 2 R CA 0.958 57.113 56.100 0.090 0.000 1.093 2 R CB 0.215 30.567 30.300 0.088 0.000 0.917 2 R HN 0.929 nan 8.270 nan 0.000 0.408 3 S N 1.939 117.713 115.700 0.123 0.000 2.603 3 S HA 0.205 4.675 4.470 0.000 0.000 0.268 3 S C 1.301 175.994 174.600 0.155 0.000 1.317 3 S CA -0.311 57.945 58.200 0.093 0.000 1.012 3 S CB 1.804 65.105 63.200 0.168 0.000 0.926 3 S HN 0.670 nan 8.310 nan 0.000 0.539 4 A N 1.657 124.447 122.820 -0.050 0.000 2.019 4 A HA 0.017 4.337 4.320 0.000 0.000 0.219 4 A C 1.730 179.422 177.584 0.181 0.000 1.164 4 A CA 1.173 53.206 52.037 -0.007 0.000 0.644 4 A CB -1.274 17.579 19.000 -0.244 0.000 0.805 4 A HN 0.948 nan 8.150 nan 0.000 0.449 5 Y N 0.884 121.278 120.300 0.157 0.000 2.097 5 Y HA -0.282 4.268 4.550 0.000 0.000 0.282 5 Y C 3.134 179.101 175.900 0.111 0.000 1.152 5 Y CA 1.337 59.498 58.100 0.103 0.000 1.136 5 Y CB -0.414 38.078 38.460 0.055 0.000 0.975 5 Y HN 0.513 nan 8.280 nan 0.000 0.498 6 S N -0.089 115.772 115.700 0.269 0.000 2.423 6 S HA -0.305 4.165 4.470 0.000 0.000 0.238 6 S C 1.509 176.092 174.600 -0.027 0.000 1.028 6 S CA 1.678 59.917 58.200 0.066 0.000 1.000 6 S CB -1.023 62.147 63.200 -0.049 0.000 0.797 6 S HN 0.516 nan 8.310 nan 0.000 0.487 7 Y N 1.334 121.682 120.300 0.079 0.000 2.337 7 Y HA 0.257 4.807 4.550 0.000 0.000 0.293 7 Y C 2.281 178.238 175.900 0.094 0.000 1.123 7 Y CA 0.527 58.665 58.100 0.065 0.000 1.201 7 Y CB -0.368 38.115 38.460 0.039 0.000 1.011 7 Y HN 0.264 nan 8.280 nan 0.000 0.545 8 I N -0.329 120.405 120.570 0.273 0.000 2.090 8 I HA -0.319 3.851 4.170 0.000 0.000 0.236 8 I C 2.576 178.848 176.117 0.259 0.000 1.064 8 I CA 1.433 62.889 61.300 0.259 0.000 1.324 8 I CB -0.559 37.565 38.000 0.207 0.000 1.044 8 I HN 0.040 nan 8.210 nan 0.000 0.399 9 R N 1.145 121.742 120.500 0.162 0.000 2.206 9 R HA -0.334 4.006 4.340 0.000 0.000 0.240 9 R C 2.285 178.669 176.300 0.140 0.000 1.117 9 R CA 2.657 58.829 56.100 0.119 0.000 0.915 9 R CB -0.415 29.915 30.300 0.050 0.000 0.888 9 R HN 0.213 nan 8.270 nan 0.000 0.432 10 E N -0.437 119.803 120.200 0.066 0.000 2.169 10 E HA -0.226 4.124 4.350 0.000 0.000 0.202 10 E C 1.658 178.285 176.600 0.045 0.000 1.016 10 E CA 1.954 58.367 56.400 0.021 0.000 0.817 10 E CB -0.288 29.372 29.700 -0.067 0.000 0.736 10 E HN 0.540 nan 8.360 nan 0.000 0.462 11 A N -1.049 121.823 122.820 0.086 0.000 1.968 11 A HA -0.104 4.216 4.320 0.000 0.000 0.217 11 A C 1.758 179.282 177.584 -0.099 0.000 1.169 11 A CA 1.053 53.088 52.037 -0.002 0.000 0.638 11 A CB -0.896 18.109 19.000 0.008 0.000 0.812 11 A HN 0.445 nan 8.150 nan 0.000 0.446 12 W N 0.434 121.736 121.300 0.003 0.000 2.937 12 W HA 0.131 4.791 4.660 -0.000 0.000 0.245 12 W C 1.967 178.490 176.519 0.006 0.000 1.306 12 W CA 0.739 58.087 57.345 0.006 0.000 1.470 12 W CB 0.168 29.628 29.460 -0.000 0.000 1.132 12 W HN 0.258 nan 8.180 nan 0.000 0.675 13 K N 0.223 120.695 120.400 0.120 0.000 2.103 13 K HA -0.019 4.301 4.320 0.000 0.000 0.204 13 K C 0.569 177.183 176.600 0.023 0.000 1.052 13 K CA 0.930 57.261 56.287 0.073 0.000 0.945 13 K CB -0.003 32.520 32.500 0.039 0.000 0.722 13 K HN 0.009 nan 8.250 nan 0.000 0.443 14 R N 0.841 121.320 120.500 -0.035 0.000 2.585 14 R HA 0.147 4.487 4.340 0.000 0.000 0.278 14 R C -2.319 173.887 176.300 -0.157 0.000 1.663 14 R CA -1.123 54.937 56.100 -0.068 0.000 1.592 14 R CB 1.072 31.339 30.300 -0.055 0.000 1.200 14 R HN 0.026 nan 8.270 nan 0.000 0.611 15 P HA -0.121 nan 4.420 nan 0.000 0.236 15 P C 0.054 177.196 177.300 -0.264 0.000 1.172 15 P CA 0.941 63.799 63.100 -0.402 0.000 0.759 15 P CB 0.306 31.738 31.700 -0.446 0.000 0.843 16 K N -0.622 119.684 120.400 -0.155 0.000 2.414 16 K HA 0.158 4.478 4.320 0.000 0.000 0.204 16 K C 0.301 176.838 176.600 -0.105 0.000 1.026 16 K CA -0.070 56.153 56.287 -0.108 0.000 1.108 16 K CB 0.742 33.209 32.500 -0.054 0.000 0.855 16 K HN 0.146 nan 8.250 nan 0.000 0.517 17 E N 0.470 120.596 120.200 -0.123 0.000 2.207 17 E HA 0.327 4.677 4.350 0.000 0.000 0.270 17 E C 0.702 177.231 176.600 -0.118 0.000 0.927 17 E CA -0.289 56.049 56.400 -0.103 0.000 0.799 17 E CB 1.627 31.276 29.700 -0.084 0.000 1.172 17 E HN 0.210 nan 8.360 nan 0.000 0.404 18 G N 2.424 111.165 108.800 -0.099 0.000 2.594 18 G HA2 -0.413 3.547 3.960 0.000 0.000 0.297 18 G HA3 -0.413 3.547 3.960 0.000 0.000 0.297 18 G C 0.920 175.748 174.900 -0.120 0.000 1.273 18 G CA 0.854 45.896 45.100 -0.097 0.000 0.974 18 G HN 0.583 nan 8.290 nan 0.000 0.552 19 Q N -0.644 119.092 119.800 -0.108 0.000 2.050 19 Q HA -0.038 4.302 4.340 0.000 0.000 0.202 19 Q C 2.821 178.722 176.000 -0.164 0.000 0.980 19 Q CA 1.603 57.335 55.803 -0.119 0.000 0.840 19 Q CB -0.064 28.627 28.738 -0.079 0.000 0.898 19 Q HN 0.617 nan 8.270 nan 0.000 0.424 20 I N 0.483 120.942 120.570 -0.185 0.000 2.423 20 I HA -0.263 3.907 4.170 0.000 0.000 0.254 20 I C 2.049 177.994 176.117 -0.287 0.000 1.151 20 I CA 0.911 62.050 61.300 -0.269 0.000 1.421 20 I CB -0.077 37.663 38.000 -0.434 0.000 1.079 20 I HN 0.133 nan 8.210 nan 0.000 0.431 21 A N 0.140 122.820 122.820 -0.234 0.000 1.898 21 A HA -0.262 4.058 4.320 0.000 0.000 0.216 21 A C 2.288 179.771 177.584 -0.169 0.000 1.181 21 A CA 1.817 53.740 52.037 -0.190 0.000 0.620 21 A CB -0.598 18.310 19.000 -0.154 0.000 0.819 21 A HN 0.606 nan 8.150 nan 0.000 0.442 22 E N -0.261 119.814 120.200 -0.209 0.000 2.152 22 E HA -0.066 4.284 4.350 0.000 0.000 0.192 22 E C 1.889 178.239 176.600 -0.417 0.000 0.983 22 E CA 0.463 56.704 56.400 -0.266 0.000 0.818 22 E CB -0.155 29.379 29.700 -0.277 0.000 0.758 22 E HN 0.616 nan 8.360 nan 0.000 0.467 23 L N 0.194 121.200 121.223 -0.362 0.000 1.970 23 L HA -0.239 4.101 4.340 0.000 0.000 0.212 23 L C 2.677 179.371 176.870 -0.293 0.000 1.071 23 L CA 0.976 55.605 54.840 -0.353 0.000 0.751 23 L CB -0.484 41.450 42.059 -0.208 0.000 0.889 23 L HN 0.320 nan 8.230 nan 0.000 0.432 24 M N -1.009 118.436 119.600 -0.259 0.000 2.110 24 M HA -0.320 4.160 4.480 0.000 0.000 0.257 24 M C 2.134 178.322 176.300 -0.187 0.000 1.071 24 M CA 1.996 57.128 55.300 -0.279 0.000 1.096 24 M CB -1.620 30.858 32.600 -0.204 0.000 1.300 24 M HN 0.424 nan 8.290 nan 0.000 0.411 25 W N 0.728 121.886 121.300 -0.237 0.000 2.308 25 W HA -0.255 4.405 4.660 0.000 0.000 0.301 25 W C 2.362 178.829 176.519 -0.087 0.000 1.220 25 W CA 2.355 59.617 57.345 -0.138 0.000 1.240 25 W CB -0.595 28.812 29.460 -0.088 0.000 1.142 25 W HN 0.438 nan 8.180 nan 0.000 0.521 26 H N -1.116 117.961 119.070 0.010 0.000 2.261 26 H HA -0.089 4.467 4.556 0.000 0.000 0.301 26 H C 2.459 177.566 175.328 -0.368 0.000 1.067 26 H CA 1.392 57.350 56.048 -0.150 0.000 1.297 26 H CB -0.323 29.407 29.762 -0.054 0.000 1.377 26 H HN -0.004 nan 8.280 nan 0.000 0.492 27 R N 0.520 120.821 120.500 -0.331 0.000 2.115 27 R HA -0.209 4.131 4.340 0.000 0.000 0.239 27 R C 2.545 178.234 176.300 -1.018 0.000 1.133 27 R CA 1.935 57.569 56.100 -0.776 0.000 0.935 27 R CB -0.332 29.226 30.300 -1.236 0.000 0.853 27 R HN 0.341 nan 8.270 nan 0.000 0.433 28 M N 0.577 119.601 119.600 -0.960 0.000 2.143 28 M HA -0.305 4.175 4.480 0.000 0.000 0.258 28 M C 2.289 178.383 176.300 -0.345 0.000 1.071 28 M CA 1.833 56.741 55.300 -0.654 0.000 1.088 28 M CB -0.425 31.927 32.600 -0.413 0.000 1.360 28 M HN 0.308 nan 8.290 nan 0.000 0.404 29 Q N -0.120 119.462 119.800 -0.363 0.000 2.050 29 Q HA -0.197 4.143 4.340 0.000 0.000 0.202 29 Q C 1.754 177.675 176.000 -0.131 0.000 0.980 29 Q CA 1.541 57.193 55.803 -0.251 0.000 0.840 29 Q CB -0.184 28.348 28.738 -0.344 0.000 0.898 29 Q HN 0.599 nan 8.270 nan 0.000 0.424 30 E N -0.494 119.624 120.200 -0.137 0.000 2.274 30 E HA -0.160 4.190 4.350 0.000 0.000 0.194 30 E C 1.533 178.211 176.600 0.130 0.000 0.996 30 E CA 0.443 56.836 56.400 -0.011 0.000 0.840 30 E CB 0.017 29.714 29.700 -0.005 0.000 0.772 30 E HN 0.397 nan 8.360 nan 0.000 0.491 31 W N 1.241 122.399 121.300 -0.237 0.000 2.379 31 W HA -0.056 4.604 4.660 -0.000 0.000 0.307 31 W C 1.849 178.292 176.519 -0.126 0.000 1.200 31 W CA 0.710 57.862 57.345 -0.321 0.000 1.297 31 W CB -0.489 28.494 29.460 -0.794 0.000 1.140 31 W HN -0.029 nan 8.180 nan 0.000 0.507 32 R N 0.180 120.770 120.500 0.150 0.000 2.339 32 R HA -0.050 4.290 4.340 0.000 0.000 0.199 32 R C 1.107 177.515 176.300 0.179 0.000 1.018 32 R CA 0.713 56.929 56.100 0.194 0.000 1.036 32 R CB -0.342 30.065 30.300 0.179 0.000 0.899 32 R HN 0.068 nan 8.270 nan 0.000 0.473 33 N N 0.344 119.119 118.700 0.125 0.000 2.205 33 N HA 0.038 4.778 4.740 0.000 0.000 0.201 33 N C -0.234 175.334 175.510 0.098 0.000 1.128 33 N CA 0.260 53.367 53.050 0.095 0.000 0.867 33 N CB 0.619 39.140 38.487 0.056 0.000 0.996 33 N HN 0.313 nan 8.380 nan 0.000 0.503 34 E N 1.113 121.383 120.200 0.117 0.000 2.322 34 E HA 0.262 4.612 4.350 0.000 0.000 0.257 34 E C -1.922 174.738 176.600 0.101 0.000 1.155 34 E CA -1.496 54.959 56.400 0.092 0.000 0.936 34 E CB 0.383 30.120 29.700 0.061 0.000 1.130 34 E HN 0.107 nan 8.360 nan 0.000 0.465 35 P HA 0.091 nan 4.420 nan 0.000 0.293 35 P C -0.107 177.242 177.300 0.081 0.000 1.304 35 P CA -0.131 63.009 63.100 0.067 0.000 0.767 35 P CB 0.553 32.275 31.700 0.037 0.000 1.247 36 A N 0.054 122.910 122.820 0.061 0.000 1.858 36 A HA -0.002 4.319 4.320 0.000 0.000 0.216 36 A C 1.023 178.637 177.584 0.050 0.000 1.190 36 A CA 1.551 53.623 52.037 0.058 0.000 0.617 36 A CB -1.076 17.941 19.000 0.028 0.000 0.827 36 A HN 0.360 nan 8.150 nan 0.000 0.443 37 V N 0.358 120.292 119.914 0.033 0.000 2.357 37 V HA 0.481 4.601 4.120 0.000 0.000 0.284 37 V C -0.847 175.276 176.094 0.049 0.000 1.018 37 V CA -0.443 61.885 62.300 0.045 0.000 0.841 37 V CB 1.266 33.113 31.823 0.041 0.000 0.991 37 V HN 0.116 nan 8.190 nan 0.000 0.437 38 V N 6.091 126.036 119.914 0.052 0.000 2.407 38 V HA 0.445 4.565 4.120 0.000 0.000 0.291 38 V C 0.298 176.437 176.094 0.074 0.000 1.018 38 V CA -0.727 61.603 62.300 0.049 0.000 0.842 38 V CB 1.826 33.651 31.823 0.004 0.000 0.996 38 V HN 0.916 nan 8.190 nan 0.000 0.426 39 R N 6.249 126.832 120.500 0.138 0.000 2.442 39 R HA 0.489 4.829 4.340 0.000 0.000 0.291 39 R C -0.514 175.820 176.300 0.056 0.000 1.069 39 R CA -0.169 56.004 56.100 0.121 0.000 1.022 39 R CB 0.534 30.949 30.300 0.191 0.000 0.976 39 R HN 0.776 nan 8.270 nan 0.000 0.443 40 I N 0.693 121.277 120.570 0.023 0.000 2.509 40 I HA 0.318 4.488 4.170 0.000 0.000 0.293 40 I C 0.485 176.620 176.117 0.031 0.000 1.020 40 I CA -0.869 60.446 61.300 0.025 0.000 1.088 40 I CB 2.299 40.304 38.000 0.008 0.000 1.267 40 I HN 0.671 nan 8.210 nan 0.000 0.430 41 E N 2.967 123.194 120.200 0.044 0.000 2.085 41 E HA -0.045 4.305 4.350 0.000 0.000 0.194 41 E C 0.108 176.753 176.600 0.075 0.000 0.994 41 E CA 1.174 57.607 56.400 0.054 0.000 0.801 41 E CB 0.347 30.079 29.700 0.052 0.000 0.743 41 E HN 0.474 nan 8.360 nan 0.000 0.453 42 R N 0.138 120.671 120.500 0.056 0.000 2.686 42 R HA 0.368 4.708 4.340 0.000 0.000 0.286 42 R C -2.680 173.605 176.300 -0.026 0.000 0.969 42 R CA -2.449 53.675 56.100 0.040 0.000 0.898 42 R CB 1.138 31.471 30.300 0.056 0.000 1.183 42 R HN -0.088 nan 8.270 nan 0.000 0.456 43 P HA 0.113 nan 4.420 nan 0.000 0.268 43 P C 0.396 177.664 177.300 -0.054 0.000 1.205 43 P CA 0.092 63.097 63.100 -0.158 0.000 0.771 43 P CB 0.658 32.088 31.700 -0.450 0.000 0.858 44 T N 1.711 116.286 114.554 0.035 0.000 2.985 44 T HA -0.008 4.342 4.350 0.000 0.000 0.266 44 T C 0.682 175.337 174.700 -0.074 0.000 1.076 44 T CA 1.041 63.181 62.100 0.066 0.000 1.135 44 T CB -0.122 68.870 68.868 0.205 0.000 0.890 44 T HN 0.327 nan 8.240 nan 0.000 0.480 45 R N 1.427 121.769 120.500 -0.264 0.000 2.790 45 R HA 0.384 4.724 4.340 0.000 0.000 0.274 45 R C 0.887 176.890 176.300 -0.496 0.000 1.334 45 R CA -0.216 55.554 56.100 -0.548 0.000 1.543 45 R CB 0.324 30.000 30.300 -1.040 0.000 1.154 45 R HN 0.219 nan 8.270 nan 0.000 0.601 46 L N 2.052 123.110 121.223 -0.276 0.000 2.043 46 L HA -0.273 4.067 4.340 0.000 0.000 0.212 46 L C 1.919 178.610 176.870 -0.298 0.000 1.075 46 L CA 2.042 56.735 54.840 -0.245 0.000 0.752 46 L CB -0.098 41.935 42.059 -0.042 0.000 0.891 46 L HN 0.646 nan 8.230 nan 0.000 0.432 47 D N -1.137 119.111 120.400 -0.252 0.000 2.144 47 D HA -0.260 4.380 4.640 0.000 0.000 0.199 47 D C 2.092 178.206 176.300 -0.310 0.000 0.984 47 D CA 0.754 54.582 54.000 -0.286 0.000 0.834 47 D CB -0.378 40.354 40.800 -0.113 0.000 0.955 47 D HN 0.192 nan 8.370 nan 0.000 0.465 48 R N 1.219 121.475 120.500 -0.407 0.000 2.070 48 R HA 0.001 4.341 4.340 0.000 0.000 0.232 48 R C 2.541 178.574 176.300 -0.445 0.000 1.138 48 R CA 1.714 57.506 56.100 -0.514 0.000 0.936 48 R CB -1.261 28.468 30.300 -0.952 0.000 0.839 48 R HN 0.315 nan 8.270 nan 0.000 0.429 49 A N 1.254 123.761 122.820 -0.522 0.000 1.851 49 A HA -0.194 4.126 4.320 0.000 0.000 0.216 49 A C 2.300 179.844 177.584 -0.067 0.000 1.195 49 A CA 1.740 53.637 52.037 -0.233 0.000 0.622 49 A CB -0.560 18.199 19.000 -0.401 0.000 0.831 49 A HN 0.331 nan 8.150 nan 0.000 0.444 50 R N -0.760 119.677 120.500 -0.105 0.000 2.113 50 R HA -0.159 4.181 4.340 0.000 0.000 0.244 50 R C 2.625 178.882 176.300 -0.072 0.000 1.142 50 R CA 1.657 57.730 56.100 -0.046 0.000 0.953 50 R CB -0.592 29.575 30.300 -0.223 0.000 0.860 50 R HN 0.548 nan 8.270 nan 0.000 0.438 51 S N 0.631 116.256 115.700 -0.124 0.000 2.382 51 S HA -0.017 4.453 4.470 0.000 0.000 0.228 51 S C 1.871 176.452 174.600 -0.032 0.000 1.027 51 S CA 0.837 58.986 58.200 -0.086 0.000 0.991 51 S CB -0.016 63.119 63.200 -0.109 0.000 0.823 51 S HN 0.225 nan 8.310 nan 0.000 0.469 52 L N -0.243 120.969 121.223 -0.020 0.000 2.291 52 L HA 0.160 4.500 4.340 0.000 0.000 0.214 52 L C 1.826 178.736 176.870 0.067 0.000 1.120 52 L CA 0.940 55.800 54.840 0.034 0.000 0.799 52 L CB -0.337 41.762 42.059 0.067 0.000 0.925 52 L HN 0.611 nan 8.230 nan 0.000 0.446 53 G N -1.837 107.003 108.800 0.066 0.000 2.370 53 G HA2 -0.253 3.707 3.960 0.000 0.000 0.174 53 G HA3 -0.253 3.707 3.960 0.000 0.000 0.174 53 G C -0.025 174.925 174.900 0.085 0.000 1.002 53 G CA -0.534 44.611 45.100 0.076 0.000 0.730 53 G HN 0.166 nan 8.290 nan 0.000 0.497 54 Y N 2.423 122.700 120.300 -0.039 0.000 2.497 54 Y HA 0.554 5.104 4.550 0.000 0.000 0.334 54 Y C 0.406 176.271 175.900 -0.058 0.000 1.199 54 Y CA 0.507 58.578 58.100 -0.049 0.000 1.425 54 Y CB 0.569 39.004 38.460 -0.042 0.000 1.291 54 Y HN 0.079 nan 8.280 nan 0.000 0.562 55 K N 3.879 123.887 120.400 -0.654 0.000 2.435 55 K HA 0.670 4.990 4.320 0.000 0.000 0.251 55 K C -1.265 174.764 176.600 -0.952 0.000 0.954 55 K CA -1.057 54.896 56.287 -0.556 0.000 0.820 55 K CB 1.981 34.297 32.500 -0.307 0.000 1.292 55 K HN 0.674 nan 8.250 nan 0.000 0.436 56 A N 2.844 125.360 122.820 -0.507 0.000 3.078 56 A HA 0.185 4.505 4.320 0.000 0.000 0.279 56 A C -0.255 177.176 177.584 -0.254 0.000 1.594 56 A CA 0.089 51.910 52.037 -0.361 0.000 1.301 56 A CB -0.377 18.568 19.000 -0.091 0.000 1.162 56 A HN 0.602 nan 8.150 nan 0.000 0.585 57 K N 0.499 120.711 120.400 -0.313 0.000 2.395 57 K HA 0.411 4.731 4.320 0.000 0.000 0.247 57 K C -0.386 176.072 176.600 -0.236 0.000 0.973 57 K CA -0.654 55.495 56.287 -0.229 0.000 0.828 57 K CB 1.272 33.641 32.500 -0.218 0.000 1.272 57 K HN 0.633 nan 8.250 nan 0.000 0.439 58 Q N 0.515 120.168 119.800 -0.244 0.000 2.332 58 Q HA 0.223 4.563 4.340 0.000 0.000 0.263 58 Q C 0.508 176.225 176.000 -0.471 0.000 0.979 58 Q CA 0.933 56.505 55.803 -0.385 0.000 0.885 58 Q CB 1.015 29.457 28.738 -0.493 0.000 1.218 58 Q HN 0.978 nan 8.270 nan 0.000 0.405 59 G N 2.401 110.931 108.800 -0.450 0.000 2.213 59 G HA2 -0.246 3.714 3.960 0.000 0.000 0.236 59 G HA3 -0.246 3.714 3.960 0.000 0.000 0.236 59 G C 0.115 174.895 174.900 -0.200 0.000 0.991 59 G CA -0.469 44.455 45.100 -0.293 0.000 0.629 59 G HN 0.545 nan 8.290 nan 0.000 0.517 60 I N 1.143 121.586 120.570 -0.212 0.000 2.385 60 I HA 0.643 4.813 4.170 0.000 0.000 0.294 60 I C -0.074 175.961 176.117 -0.137 0.000 0.988 60 I CA -0.942 60.249 61.300 -0.182 0.000 1.265 60 I CB 1.360 39.218 38.000 -0.237 0.000 1.388 60 I HN -0.019 nan 8.210 nan 0.000 0.480 61 I N 6.093 126.585 120.570 -0.130 0.000 2.828 61 I HA 0.527 4.697 4.170 0.000 0.000 0.302 61 I C -0.621 175.425 176.117 -0.119 0.000 1.101 61 I CA -0.648 60.558 61.300 -0.157 0.000 1.031 61 I CB 2.304 40.102 38.000 -0.336 0.000 1.231 61 I HN 0.104 nan 8.210 nan 0.000 0.427 62 V N 4.903 124.758 119.914 -0.098 0.000 2.841 62 V HA 0.792 4.912 4.120 0.000 0.000 0.310 62 V C -0.917 175.106 176.094 -0.118 0.000 1.090 62 V CA -0.696 61.550 62.300 -0.090 0.000 0.930 62 V CB 2.346 34.155 31.823 -0.023 0.000 1.014 62 V HN 0.445 nan 8.190 nan 0.000 0.425 63 V N 3.138 122.975 119.914 -0.129 0.000 3.012 63 V HA 0.571 4.691 4.120 0.000 0.000 0.307 63 V C -0.524 175.509 176.094 -0.102 0.000 1.166 63 V CA -0.920 61.338 62.300 -0.069 0.000 0.974 63 V CB 2.482 34.319 31.823 0.023 0.000 1.040 63 V HN 0.885 nan 8.190 nan 0.000 0.428 64 R N 1.722 122.164 120.500 -0.097 0.000 2.294 64 R HA 0.770 5.110 4.340 0.000 0.000 0.319 64 R C -1.562 174.708 176.300 -0.050 0.000 0.984 64 R CA -0.256 55.751 56.100 -0.155 0.000 0.861 64 R CB 1.562 31.664 30.300 -0.329 0.000 1.104 64 R HN 0.566 nan 8.270 nan 0.000 0.451 65 V N 3.503 123.417 119.914 -0.000 0.000 2.555 65 V HA 0.592 4.712 4.120 0.000 0.000 0.302 65 V C -0.220 175.918 176.094 0.073 0.000 1.038 65 V CA -0.875 61.448 62.300 0.039 0.000 0.887 65 V CB 1.640 33.467 31.823 0.007 0.000 0.991 65 V HN 0.938 nan 8.190 nan 0.000 0.434 66 A N 6.215 129.056 122.820 0.036 0.000 2.292 66 A HA 0.884 5.204 4.320 0.000 0.000 0.319 66 A C -0.770 176.735 177.584 -0.131 0.000 1.206 66 A CA -0.420 51.526 52.037 -0.152 0.000 0.835 66 A CB 0.489 19.533 19.000 0.072 0.000 1.164 66 A HN 0.601 nan 8.150 nan 0.000 0.505 67 I N 2.564 123.011 120.570 -0.206 0.000 2.686 67 I HA 0.392 4.562 4.170 0.000 0.000 0.295 67 I C 0.059 176.071 176.117 -0.175 0.000 1.114 67 I CA -0.755 60.462 61.300 -0.138 0.000 1.038 67 I CB 1.925 39.867 38.000 -0.097 0.000 1.238 67 I HN 0.935 nan 8.210 nan 0.000 0.420 68 R N 4.617 125.026 120.500 -0.151 0.000 2.543 68 R HA 0.315 4.655 4.340 0.000 0.000 0.277 68 R C -0.818 175.419 176.300 -0.106 0.000 1.074 68 R CA -0.155 55.848 56.100 -0.162 0.000 1.076 68 R CB 0.553 30.770 30.300 -0.139 0.000 0.993 68 R HN 0.529 nan 8.270 nan 0.000 0.459 69 K N 0.985 121.328 120.400 -0.096 0.000 2.098 69 K HA 0.582 4.902 4.320 0.000 0.000 0.257 69 K C -0.009 176.571 176.600 -0.034 0.000 0.999 69 K CA 0.297 56.556 56.287 -0.047 0.000 0.924 69 K CB 1.159 33.642 32.500 -0.028 0.000 1.028 69 K HN 0.956 nan 8.250 nan 0.000 0.466 70 G N 0.189 108.980 108.800 -0.014 0.000 2.434 70 G HA2 -0.173 3.787 3.960 0.000 0.000 0.671 70 G HA3 -0.173 3.787 3.960 0.000 0.000 0.671 70 G C -0.207 174.688 174.900 -0.008 0.000 1.280 70 G CA -0.386 44.709 45.100 -0.009 0.000 0.975 70 G HN 0.696 nan 8.290 nan 0.000 0.510 71 S N -0.998 114.699 115.700 -0.004 0.000 2.562 71 S HA 0.656 5.126 4.470 0.000 0.000 0.256 71 S C 1.142 175.738 174.600 -0.006 0.000 1.248 71 S CA 0.922 59.121 58.200 -0.002 0.000 0.988 71 S CB 0.897 64.099 63.200 0.003 0.000 1.035 71 S HN 2.392 nan 8.310 nan 0.000 0.548 72 S N -0.339 115.360 115.700 -0.002 0.000 2.528 72 S HA 0.325 4.795 4.470 0.000 0.000 0.277 72 S C -0.259 174.339 174.600 -0.004 0.000 1.297 72 S CA -0.637 57.562 58.200 -0.003 0.000 1.052 72 S CB -0.198 63.004 63.200 0.003 0.000 0.917 72 S HN 0.561 nan 8.310 nan 0.000 0.492 73 R N 3.182 123.676 120.500 -0.009 0.000 2.429 73 R HA 0.295 4.635 4.340 0.000 0.000 0.302 73 R C 0.248 176.545 176.300 -0.005 0.000 1.268 73 R CA 0.049 56.142 56.100 -0.011 0.000 1.090 73 R CB -0.026 30.264 30.300 -0.018 0.000 1.102 73 R HN 0.575 nan 8.270 nan 0.000 0.522 74 R N 1.184 121.684 120.500 0.000 0.000 2.637 74 R HA 0.408 4.748 4.340 0.000 0.000 0.291 74 R C -0.816 175.487 176.300 0.005 0.000 0.963 74 R CA -0.493 55.611 56.100 0.007 0.000 0.901 74 R CB 1.501 31.811 30.300 0.018 0.000 1.160 74 R HN 0.368 nan 8.270 nan 0.000 0.457 75 T N 3.505 118.062 114.554 0.004 0.000 2.856 75 T HA 0.216 4.566 4.350 0.000 0.000 0.292 75 T C 0.117 174.816 174.700 -0.001 0.000 0.980 75 T CA -0.375 61.720 62.100 -0.008 0.000 1.091 75 T CB 0.855 69.716 68.868 -0.012 0.000 0.936 75 T HN 0.481 nan 8.240 nan 0.000 0.503 76 R N 2.096 122.570 120.500 -0.043 0.000 2.594 76 R HA 0.273 4.613 4.340 0.000 0.000 0.272 76 R C 0.027 176.239 176.300 -0.147 0.000 1.074 76 R CA -0.611 55.438 56.100 -0.084 0.000 1.105 76 R CB 0.185 30.353 30.300 -0.219 0.000 1.008 76 R HN 0.629 nan 8.270 nan 0.000 0.472 77 F N 2.409 122.357 119.950 -0.003 0.000 2.602 77 F HA 0.123 4.650 4.527 0.000 0.000 0.367 77 F C 0.174 175.973 175.800 -0.003 0.000 1.126 77 F CA -0.460 57.538 58.000 -0.003 0.000 1.321 77 F CB 0.396 39.395 39.000 -0.003 0.000 1.094 77 F HN 0.484 nan 8.300 nan 0.000 0.594 78 N N 1.606 120.301 118.700 -0.009 0.000 2.205 78 N HA 0.151 4.891 4.740 0.000 0.000 0.201 78 N C -0.427 175.119 175.510 0.060 0.000 1.128 78 N CA 0.024 53.044 53.050 -0.049 0.000 0.867 78 N CB 0.297 38.765 38.487 -0.032 0.000 0.996 78 N HN 0.537 nan 8.380 nan 0.000 0.503 79 K N -1.046 119.471 120.400 0.196 0.000 2.137 79 K HA 0.498 4.818 4.320 0.000 0.000 0.251 79 K C 0.091 176.835 176.600 0.240 0.000 1.048 79 K CA -0.997 55.395 56.287 0.174 0.000 0.873 79 K CB 0.060 32.622 32.500 0.104 0.000 1.442 79 K HN -0.083 nan 8.250 nan 0.000 0.467 80 G N 0.890 109.757 108.800 0.112 0.000 2.441 80 G HA2 0.324 4.284 3.960 0.000 0.000 0.243 80 G HA3 0.324 4.284 3.960 0.000 0.000 0.243 80 G C -0.528 174.347 174.900 -0.042 0.000 1.281 80 G CA 0.309 45.435 45.100 0.043 0.000 0.854 80 G HN 0.223 nan 8.290 nan 0.000 0.560 81 R N -0.427 119.965 120.500 -0.181 0.000 2.563 81 R HA 0.224 4.564 4.340 0.000 0.000 0.262 81 R C 0.073 176.198 176.300 -0.292 0.000 1.128 81 R CA -0.804 55.116 56.100 -0.299 0.000 0.969 81 R CB 1.091 31.015 30.300 -0.627 0.000 1.251 81 R HN 0.869 nan 8.270 nan 0.000 0.442 82 R N 1.304 121.688 120.500 -0.193 0.000 2.615 82 R HA 0.227 4.567 4.340 0.000 0.000 0.270 82 R C 0.663 176.855 176.300 -0.179 0.000 1.081 82 R CA 0.347 56.357 56.100 -0.150 0.000 1.154 82 R CB 0.732 30.976 30.300 -0.094 0.000 1.063 82 R HN 0.775 nan 8.270 nan 0.000 0.519 83 S N 0.879 116.500 115.700 -0.131 0.000 2.400 83 S HA -0.240 4.230 4.470 0.000 0.000 0.234 83 S C 1.652 176.194 174.600 -0.096 0.000 1.049 83 S CA 1.279 59.413 58.200 -0.110 0.000 1.039 83 S CB -0.254 62.910 63.200 -0.060 0.000 0.856 83 S HN 0.690 nan 8.310 nan 0.000 0.465 84 K N 1.007 121.359 120.400 -0.081 0.000 2.147 84 K HA 0.023 4.343 4.320 0.000 0.000 0.205 84 K C 1.439 177.996 176.600 -0.072 0.000 1.049 84 K CA 0.855 57.106 56.287 -0.060 0.000 0.936 84 K CB -0.145 32.327 32.500 -0.047 0.000 0.722 84 K HN 0.389 nan 8.250 nan 0.000 0.446 85 R N -0.489 119.942 120.500 -0.116 0.000 2.427 85 R HA 0.213 4.553 4.340 0.000 0.000 0.262 85 R C 1.252 177.442 176.300 -0.183 0.000 0.943 85 R CA -0.016 56.013 56.100 -0.119 0.000 1.081 85 R CB 0.050 30.283 30.300 -0.112 0.000 1.166 85 R HN 0.183 nan 8.270 nan 0.000 0.534 86 M N 0.881 120.333 119.600 -0.247 0.000 2.581 86 M HA 0.189 4.669 4.480 0.000 0.000 0.224 86 M C -0.023 176.341 176.300 0.107 0.000 1.171 86 M CA 0.174 55.294 55.300 -0.300 0.000 0.993 86 M CB -0.164 32.197 32.600 -0.398 0.000 1.685 86 M HN -0.023 nan 8.290 nan 0.000 0.479 87 M N -0.962 118.670 119.600 0.053 0.000 2.248 87 M HA 0.145 4.625 4.480 0.000 0.000 0.337 87 M C 0.530 176.891 176.300 0.102 0.000 1.121 87 M CA 0.033 55.375 55.300 0.070 0.000 1.155 87 M CB 0.483 33.101 32.600 0.030 0.000 1.514 87 M HN -0.076 nan 8.290 nan 0.000 0.452 88 V N -0.193 119.767 119.914 0.077 0.000 4.454 88 V HA -0.010 4.110 4.120 0.000 0.000 0.159 88 V C 1.551 177.667 176.094 0.037 0.000 1.262 88 V CA -0.006 62.331 62.300 0.062 0.000 1.223 88 V CB -0.491 31.369 31.823 0.062 0.000 1.452 88 V HN 0.852 nan 8.190 nan 0.000 0.595 89 N N 1.610 120.329 118.700 0.032 0.000 2.018 89 N HA -0.194 4.546 4.740 0.000 0.000 0.196 89 N C 1.662 177.183 175.510 0.018 0.000 1.043 89 N CA 1.811 54.873 53.050 0.021 0.000 0.856 89 N CB -0.360 38.139 38.487 0.019 0.000 1.042 89 N HN 0.417 nan 8.380 nan 0.000 0.423 90 R N 0.427 120.938 120.500 0.019 0.000 2.357 90 R HA 0.137 4.477 4.340 0.000 0.000 0.202 90 R C 0.285 176.594 176.300 0.014 0.000 1.047 90 R CA 0.077 56.186 56.100 0.016 0.000 1.034 90 R CB -0.218 30.090 30.300 0.015 0.000 0.875 90 R HN 0.268 nan 8.270 nan 0.000 0.473 91 I N 1.528 122.108 120.570 0.017 0.000 2.496 91 I HA 0.014 4.184 4.170 0.000 0.000 0.285 91 I C 0.606 176.730 176.117 0.011 0.000 1.080 91 I CA 0.182 61.490 61.300 0.015 0.000 1.404 91 I CB 1.221 39.233 38.000 0.019 0.000 1.403 91 I HN 0.031 nan 8.210 nan 0.000 0.539 92 T N 3.654 118.213 114.554 0.009 0.000 2.893 92 T HA 0.548 4.898 4.350 0.000 0.000 0.291 92 T C 0.021 174.724 174.700 0.006 0.000 1.028 92 T CA -1.243 60.861 62.100 0.007 0.000 0.995 92 T CB 1.574 70.446 68.868 0.007 0.000 1.051 92 T HN 0.375 nan 8.240 nan 0.000 0.470 93 R N 1.235 121.738 120.500 0.004 0.000 2.893 93 R HA 0.246 4.586 4.340 0.000 0.000 0.279 93 R C 0.638 176.941 176.300 0.005 0.000 1.076 93 R CA -0.410 55.692 56.100 0.004 0.000 1.203 93 R CB 0.389 30.689 30.300 0.000 0.000 1.137 93 R HN 0.747 nan 8.270 nan 0.000 0.541 94 K N 0.436 120.839 120.400 0.005 0.000 2.358 94 K HA 0.099 4.419 4.320 0.000 0.000 0.197 94 K C 0.274 176.877 176.600 0.005 0.000 1.025 94 K CA 0.139 56.429 56.287 0.006 0.000 1.104 94 K CB 0.525 33.029 32.500 0.007 0.000 0.855 94 K HN 0.233 nan 8.250 nan 0.000 0.531 95 K N 2.829 123.230 120.400 0.002 0.000 2.367 95 K HA 0.099 4.419 4.320 0.000 0.000 0.263 95 K C -0.623 175.970 176.600 -0.012 0.000 1.000 95 K CA -0.613 55.672 56.287 -0.003 0.000 0.891 95 K CB 0.713 33.212 32.500 -0.001 0.000 1.117 95 K HN 0.077 nan 8.250 nan 0.000 0.443 96 N N 3.931 122.623 118.700 -0.013 0.000 2.340 96 N HA -0.059 4.681 4.740 0.000 0.000 0.236 96 N C 1.082 176.563 175.510 -0.047 0.000 1.296 96 N CA 0.159 53.200 53.050 -0.016 0.000 0.896 96 N CB 0.472 38.958 38.487 -0.002 0.000 1.127 96 N HN 0.508 nan 8.380 nan 0.000 0.442 97 I N -0.361 120.180 120.570 -0.048 0.000 2.286 97 I HA -0.313 3.857 4.170 0.000 0.000 0.248 97 I C 2.676 178.646 176.117 -0.244 0.000 1.115 97 I CA 1.334 62.576 61.300 -0.096 0.000 1.392 97 I CB -0.371 37.603 38.000 -0.042 0.000 1.065 97 I HN 0.662 nan 8.210 nan 0.000 0.418 98 Q N 1.346 120.957 119.800 -0.315 0.000 2.077 98 Q HA -0.299 4.041 4.340 0.000 0.000 0.206 98 Q C 2.295 178.092 176.000 -0.339 0.000 0.989 98 Q CA 1.990 57.426 55.803 -0.612 0.000 0.853 98 Q CB -0.146 28.449 28.738 -0.239 0.000 0.907 98 Q HN 0.290 nan 8.270 nan 0.000 0.418 99 R N -0.320 120.075 120.500 -0.175 0.000 2.237 99 R HA -0.020 4.320 4.340 0.000 0.000 0.219 99 R C 1.883 178.119 176.300 -0.106 0.000 1.080 99 R CA 1.067 57.096 56.100 -0.118 0.000 0.995 99 R CB -0.034 30.227 30.300 -0.065 0.000 0.875 99 R HN 0.423 nan 8.270 nan 0.000 0.462 100 I N -0.551 119.950 120.570 -0.116 0.000 2.400 100 I HA -0.110 4.060 4.170 0.000 0.000 0.248 100 I C 2.342 178.405 176.117 -0.091 0.000 1.109 100 I CA 0.870 62.124 61.300 -0.075 0.000 1.425 100 I CB -0.313 37.645 38.000 -0.071 0.000 1.094 100 I HN 0.203 nan 8.210 nan 0.000 0.425 101 A N 0.899 123.620 122.820 -0.165 0.000 1.883 101 A HA -0.245 4.075 4.320 0.000 0.000 0.217 101 A C 2.194 179.714 177.584 -0.106 0.000 1.186 101 A CA 1.828 53.777 52.037 -0.147 0.000 0.624 101 A CB -0.691 18.162 19.000 -0.244 0.000 0.822 101 A HN 0.439 nan 8.150 nan 0.000 0.444 102 E N -0.332 119.784 120.200 -0.140 0.000 2.097 102 E HA -0.242 4.108 4.350 0.000 0.000 0.196 102 E C 2.032 178.568 176.600 -0.107 0.000 1.000 102 E CA 1.450 57.778 56.400 -0.119 0.000 0.804 102 E CB -0.244 29.374 29.700 -0.138 0.000 0.740 102 E HN 0.744 nan 8.360 nan 0.000 0.454 103 E N 0.675 120.822 120.200 -0.088 0.000 2.017 103 E HA -0.177 4.173 4.350 0.000 0.000 0.193 103 E C 2.240 178.903 176.600 0.106 0.000 0.997 103 E CA 0.864 57.256 56.400 -0.013 0.000 0.804 103 E CB -0.078 29.684 29.700 0.103 0.000 0.757 103 E HN 0.166 nan 8.360 nan 0.000 0.448 104 R N 0.500 121.044 120.500 0.072 0.000 2.096 104 R HA -0.194 4.146 4.340 0.000 0.000 0.240 104 R C 2.422 178.774 176.300 0.087 0.000 1.139 104 R CA 1.237 57.380 56.100 0.072 0.000 0.952 104 R CB -0.496 29.821 30.300 0.028 0.000 0.854 104 R HN 0.135 nan 8.270 nan 0.000 0.436 105 A N 1.857 124.724 122.820 0.078 0.000 1.849 105 A HA -0.296 4.024 4.320 0.000 0.000 0.217 105 A C 2.030 179.760 177.584 0.243 0.000 1.202 105 A CA 1.858 53.990 52.037 0.158 0.000 0.629 105 A CB -0.997 18.056 19.000 0.089 0.000 0.834 105 A HN 0.389 nan 8.150 nan 0.000 0.447 106 N N -0.088 118.698 118.700 0.144 0.000 2.049 106 N HA -0.234 4.506 4.740 0.000 0.000 0.198 106 N C 1.919 177.594 175.510 0.276 0.000 1.030 106 N CA 2.025 55.183 53.050 0.180 0.000 0.870 106 N CB -0.368 38.109 38.487 -0.017 0.000 1.045 106 N HN 0.546 nan 8.380 nan 0.000 0.434 107 R N 0.218 120.889 120.500 0.284 0.000 2.127 107 R HA -0.076 4.264 4.340 0.000 0.000 0.238 107 R C 1.932 178.256 176.300 0.040 0.000 1.134 107 R CA 1.032 57.243 56.100 0.185 0.000 0.975 107 R CB -0.044 30.335 30.300 0.132 0.000 0.865 107 R HN 0.177 nan 8.270 nan 0.000 0.447 108 K N 0.057 120.440 120.400 -0.029 0.000 2.209 108 K HA -0.080 4.240 4.320 0.000 0.000 0.204 108 K C 0.451 176.681 176.600 -0.618 0.000 1.048 108 K CA 1.077 57.151 56.287 -0.355 0.000 0.940 108 K CB 0.002 32.193 32.500 -0.515 0.000 0.729 108 K HN 0.135 nan 8.250 nan 0.000 0.451 109 F N 1.678 121.649 119.950 0.035 0.000 2.449 109 F HA 0.246 4.773 4.527 0.000 0.000 0.344 109 F C -1.529 174.298 175.800 0.046 0.000 1.180 109 F CA -2.411 55.607 58.000 0.030 0.000 1.209 109 F CB 1.212 40.221 39.000 0.016 0.000 1.440 109 F HN -0.118 nan 8.300 nan 0.000 0.526 110 P HA -0.243 nan 4.420 nan 0.000 0.217 110 P C 1.032 178.408 177.300 0.128 0.000 1.148 110 P CA 1.639 64.814 63.100 0.125 0.000 0.828 110 P CB 0.241 31.978 31.700 0.061 0.000 0.783 111 N N -0.180 118.599 118.700 0.131 0.000 2.446 111 N HA -0.024 4.716 4.740 0.000 0.000 0.179 111 N C 0.783 176.347 175.510 0.090 0.000 1.054 111 N CA 0.274 53.383 53.050 0.099 0.000 0.905 111 N CB -0.748 37.790 38.487 0.086 0.000 0.973 111 N HN 0.208 nan 8.380 nan 0.000 0.448 112 L N 0.794 122.088 121.223 0.119 0.000 2.399 112 L HA 0.403 4.743 4.340 0.000 0.000 0.266 112 L C 0.537 177.432 176.870 0.042 0.000 1.114 112 L CA -0.678 54.192 54.840 0.050 0.000 0.804 112 L CB 0.924 42.983 42.059 -0.001 0.000 1.146 112 L HN -0.082 nan 8.230 nan 0.000 0.451 113 R N 0.680 121.168 120.500 -0.020 0.000 2.562 113 R HA 0.479 4.819 4.340 0.000 0.000 0.298 113 R C -1.076 175.180 176.300 -0.074 0.000 0.961 113 R CA -0.891 55.190 56.100 -0.031 0.000 0.881 113 R CB 2.336 32.613 30.300 -0.040 0.000 1.159 113 R HN 0.295 nan 8.270 nan 0.000 0.450 114 V N 4.726 124.596 119.914 -0.074 0.000 2.572 114 V HA -0.041 4.079 4.120 0.000 0.000 0.291 114 V C 1.249 177.313 176.094 -0.051 0.000 1.039 114 V CA 0.333 62.586 62.300 -0.080 0.000 1.055 114 V CB 1.107 32.867 31.823 -0.105 0.000 0.969 114 V HN 0.707 nan 8.190 nan 0.000 0.482 115 L N 4.014 125.211 121.223 -0.043 0.000 2.269 115 L HA 0.343 4.683 4.340 0.000 0.000 0.200 115 L C 0.766 177.669 176.870 0.055 0.000 1.069 115 L CA 1.325 56.167 54.840 0.004 0.000 0.804 115 L CB 0.493 42.539 42.059 -0.021 0.000 0.987 115 L HN 0.831 nan 8.230 nan 0.000 0.468 116 N N -1.371 117.346 118.700 0.028 0.000 3.413 116 N HA 0.157 4.897 4.740 0.000 0.000 0.273 116 N C -1.548 173.974 175.510 0.020 0.000 1.458 116 N CA 0.467 53.544 53.050 0.045 0.000 0.860 116 N CB 1.486 40.023 38.487 0.083 0.000 1.556 116 N HN 0.160 nan 8.380 nan 0.000 0.475 117 S N -0.570 115.157 115.700 0.044 0.000 2.611 117 S HA 0.795 5.265 4.470 0.000 0.000 0.268 117 S C -1.989 172.671 174.600 0.100 0.000 1.156 117 S CA -0.648 57.535 58.200 -0.028 0.000 0.817 117 S CB 1.612 64.772 63.200 -0.067 0.000 1.122 117 S HN 0.670 nan 8.310 nan 0.000 0.466 118 Y N -1.468 118.854 120.300 0.036 0.000 2.624 118 Y HA 0.809 5.359 4.550 0.000 0.000 0.334 118 Y C -0.334 175.544 175.900 -0.036 0.000 1.155 118 Y CA -0.831 57.273 58.100 0.007 0.000 1.046 118 Y CB 0.871 39.273 38.460 -0.097 0.000 1.316 118 Y HN 0.861 nan 8.280 nan 0.000 0.457 119 S N 0.488 116.229 115.700 0.070 0.000 2.592 119 S HA 0.515 4.985 4.470 0.000 0.000 0.271 119 S C -0.018 174.575 174.600 -0.012 0.000 1.326 119 S CA 0.087 58.127 58.200 -0.265 0.000 1.024 119 S CB 0.767 63.804 63.200 -0.271 0.000 0.921 119 S HN 1.495 nan 8.310 nan 0.000 0.527 120 V N 1.130 121.056 119.914 0.021 0.000 2.841 120 V HA 0.730 4.850 4.120 0.000 0.000 0.363 120 V C 0.670 177.151 176.094 0.644 0.000 1.330 120 V CA 0.198 62.648 62.300 0.250 0.000 1.207 120 V CB -0.831 31.088 31.823 0.161 0.000 1.318 120 V HN 1.474 nan 8.190 nan 0.000 0.603 121 G N 0.986 110.112 108.800 0.543 0.000 2.587 121 G HA2 0.096 4.056 3.960 0.000 0.000 0.212 121 G HA3 0.096 4.056 3.960 0.000 0.000 0.212 121 G C -0.532 174.682 174.900 0.524 0.000 1.327 121 G CA 0.178 45.589 45.100 0.519 0.000 0.898 121 G HN 1.860 nan 8.290 nan 0.000 0.551 122 E N -0.684 119.841 120.200 0.543 0.000 2.401 122 E HA 0.505 4.855 4.350 0.000 0.000 0.283 122 E C -0.804 176.074 176.600 0.463 0.000 1.053 122 E CA -0.161 56.530 56.400 0.485 0.000 0.842 122 E CB 1.377 31.209 29.700 0.219 0.000 1.222 122 E HN 0.846 nan 8.360 nan 0.000 0.429 123 D N 1.960 122.653 120.400 0.489 0.000 2.509 123 D HA 0.325 4.965 4.640 0.000 0.000 0.275 123 D C 1.408 177.843 176.300 0.225 0.000 1.189 123 D CA 0.243 54.473 54.000 0.383 0.000 1.098 123 D CB -0.511 40.584 40.800 0.491 0.000 1.177 123 D HN 0.525 nan 8.370 nan 0.000 0.599 124 G N -0.875 108.043 108.800 0.196 0.000 2.469 124 G HA2 -0.282 3.678 3.960 0.000 0.000 0.219 124 G HA3 -0.282 3.678 3.960 0.000 0.000 0.219 124 G C 1.417 176.364 174.900 0.079 0.000 1.150 124 G CA 1.585 46.759 45.100 0.124 0.000 0.763 124 G HN 0.662 nan 8.290 nan 0.000 0.561 125 R N -1.359 119.184 120.500 0.072 0.000 2.469 125 R HA 0.314 4.654 4.340 0.000 0.000 0.250 125 R C 0.141 176.346 176.300 -0.159 0.000 0.909 125 R CA -0.340 55.732 56.100 -0.048 0.000 1.050 125 R CB 0.118 30.354 30.300 -0.107 0.000 1.256 125 R HN 0.386 nan 8.270 nan 0.000 0.550 126 H N 0.930 119.834 119.070 -0.277 0.000 2.570 126 H HA 0.549 5.105 4.556 0.000 0.000 0.342 126 H C -0.770 174.206 175.328 -0.586 0.000 1.245 126 H CA -0.469 55.210 56.048 -0.616 0.000 1.318 126 H CB 1.135 30.024 29.762 -1.455 0.000 1.694 126 H HN -0.148 nan 8.280 nan 0.000 0.592 127 K N 0.770 120.876 120.400 -0.490 0.000 2.525 127 K HA 0.199 4.519 4.320 0.000 0.000 0.254 127 K C -1.461 174.967 176.600 -0.287 0.000 0.934 127 K CA -0.693 55.475 56.287 -0.198 0.000 0.802 127 K CB 2.272 34.793 32.500 0.036 0.000 1.295 127 K HN 0.429 nan 8.250 nan 0.000 0.433 128 W N 1.636 122.988 121.300 0.087 0.000 2.666 128 W HA 0.350 5.010 4.660 0.000 0.000 0.334 128 W C -0.234 176.205 176.519 -0.135 0.000 1.051 128 W CA -0.414 56.914 57.345 -0.028 0.000 1.224 128 W CB 1.850 31.185 29.460 -0.208 0.000 1.405 128 W HN 0.626 nan 8.180 nan 0.000 0.513 129 H N 0.207 119.284 119.070 0.011 0.000 2.865 129 H HA 0.234 4.790 4.556 0.000 0.000 0.362 129 H C -0.858 174.293 175.328 -0.295 0.000 1.114 129 H CA -0.693 55.272 56.048 -0.138 0.000 1.208 129 H CB 2.099 31.784 29.762 -0.128 0.000 1.727 129 H HN 0.214 nan 8.280 nan 0.000 0.534 130 E N 1.317 121.211 120.200 -0.510 0.000 2.277 130 E HA 0.519 4.869 4.350 0.000 0.000 0.274 130 E C -0.802 175.480 176.600 -0.530 0.000 1.022 130 E CA -0.739 55.316 56.400 -0.575 0.000 0.853 130 E CB 1.497 30.733 29.700 -0.773 0.000 1.086 130 E HN 0.208 nan 8.360 nan 0.000 0.397 131 V N 4.496 124.235 119.914 -0.292 0.000 2.487 131 V HA 0.350 4.470 4.120 0.000 0.000 0.298 131 V C -0.192 175.811 176.094 -0.152 0.000 1.028 131 V CA -0.693 61.489 62.300 -0.197 0.000 0.860 131 V CB 1.386 33.136 31.823 -0.122 0.000 0.991 131 V HN 0.578 nan 8.190 nan 0.000 0.427 132 I N 5.803 126.319 120.570 -0.090 0.000 2.365 132 I HA 0.494 4.664 4.170 0.000 0.000 0.291 132 I C -0.822 175.248 176.117 -0.078 0.000 1.004 132 I CA -0.210 61.069 61.300 -0.035 0.000 1.311 132 I CB 1.190 39.223 38.000 0.055 0.000 1.401 132 I HN 0.377 nan 8.210 nan 0.000 0.491 133 L N 7.132 128.282 121.223 -0.122 0.000 2.434 133 L HA 0.564 4.904 4.340 0.000 0.000 0.260 133 L C -0.844 175.929 176.870 -0.162 0.000 0.983 133 L CA -0.442 54.304 54.840 -0.155 0.000 0.820 133 L CB 2.004 43.925 42.059 -0.229 0.000 1.361 133 L HN 0.295 nan 8.230 nan 0.000 0.410 134 I N 0.961 121.438 120.570 -0.155 0.000 2.474 134 I HA 0.299 4.469 4.170 0.000 0.000 0.294 134 I C -0.486 175.555 176.117 -0.126 0.000 1.005 134 I CA -0.452 60.751 61.300 -0.162 0.000 1.113 134 I CB 1.850 39.719 38.000 -0.219 0.000 1.289 134 I HN 0.599 nan 8.210 nan 0.000 0.436 135 D N 8.323 128.664 120.400 -0.099 0.000 2.393 135 D HA 0.206 4.846 4.640 0.000 0.000 0.232 135 D C -1.678 174.601 176.300 -0.035 0.000 1.192 135 D CA -1.770 52.208 54.000 -0.037 0.000 0.882 135 D CB 1.353 42.156 40.800 0.005 0.000 1.038 135 D HN 0.217 nan 8.370 nan 0.000 0.499 136 P HA 0.026 nan 4.420 nan 0.000 0.252 136 P C 0.020 177.307 177.300 -0.022 0.000 1.265 136 P CA 0.362 63.429 63.100 -0.055 0.000 0.775 136 P CB 0.661 32.330 31.700 -0.052 0.000 1.128 137 D N -2.665 117.737 120.400 0.002 0.000 2.482 137 D HA -0.013 4.627 4.640 0.000 0.000 0.251 137 D C 0.693 176.989 176.300 -0.008 0.000 1.073 137 D CA 0.145 54.145 54.000 -0.000 0.000 0.892 137 D CB -0.384 40.420 40.800 0.007 0.000 1.202 137 D HN 0.251 nan 8.370 nan 0.000 0.496 138 H N 3.323 122.368 119.070 -0.041 0.000 3.004 138 H HA 0.050 4.606 4.556 0.000 0.000 0.316 138 H C -2.016 173.284 175.328 -0.046 0.000 1.014 138 H CA -0.774 55.249 56.048 -0.041 0.000 1.454 138 H CB 0.914 30.646 29.762 -0.050 0.000 1.472 138 H HN -0.006 nan 8.280 nan 0.000 0.571 139 P HA 0.045 nan 4.420 nan 0.000 0.275 139 P C 0.345 177.717 177.300 0.121 0.000 1.270 139 P CA 1.189 64.259 63.100 -0.049 0.000 0.791 139 P CB 0.849 32.486 31.700 -0.106 0.000 1.089 140 A N -0.808 122.058 122.820 0.078 0.000 3.617 140 A HA -0.218 4.102 4.320 0.000 0.000 0.233 140 A C 1.384 178.983 177.584 0.024 0.000 0.775 140 A CA 1.289 53.380 52.037 0.089 0.000 1.591 140 A CB -2.712 16.417 19.000 0.215 0.000 1.021 140 A HN 0.446 nan 8.150 nan 0.000 0.691 141 I N -1.480 119.107 120.570 0.027 0.000 3.565 141 I HA 0.057 4.227 4.170 0.000 0.000 0.287 141 I C 2.024 178.108 176.117 -0.055 0.000 1.193 141 I CA 0.838 62.110 61.300 -0.046 0.000 1.402 141 I CB -0.062 37.900 38.000 -0.063 0.000 1.284 141 I HN 0.275 nan 8.210 nan 0.000 0.454 142 K N 0.609 120.992 120.400 -0.027 0.000 2.209 142 K HA -0.035 4.285 4.320 0.000 0.000 0.204 142 K C 1.713 178.301 176.600 -0.020 0.000 1.048 142 K CA 1.265 57.533 56.287 -0.031 0.000 0.940 142 K CB -0.023 32.464 32.500 -0.022 0.000 0.729 142 K HN 0.125 nan 8.250 nan 0.000 0.451 143 S N 0.499 116.192 115.700 -0.013 0.000 2.575 143 S HA -0.012 4.458 4.470 0.000 0.000 0.215 143 S C 0.132 174.727 174.600 -0.009 0.000 0.966 143 S CA -0.124 58.072 58.200 -0.007 0.000 0.911 143 S CB 0.096 63.294 63.200 -0.002 0.000 0.780 143 S HN 0.236 nan 8.310 nan 0.000 0.514 144 D N 1.986 122.373 120.400 -0.022 0.000 2.295 144 D HA 0.099 4.739 4.640 0.000 0.000 0.248 144 D C 0.088 176.381 176.300 -0.012 0.000 1.154 144 D CA -0.165 53.820 54.000 -0.025 0.000 0.857 144 D CB 0.847 41.615 40.800 -0.052 0.000 1.117 144 D HN -0.041 nan 8.370 nan 0.000 0.468 145 D N 2.594 123.000 120.400 0.010 0.000 2.312 145 D HA -0.113 4.527 4.640 0.000 0.000 0.211 145 D C 0.912 177.257 176.300 0.075 0.000 0.964 145 D CA 0.885 54.908 54.000 0.038 0.000 0.877 145 D CB 0.495 41.315 40.800 0.034 0.000 0.924 145 D HN 0.643 nan 8.370 nan 0.000 0.515 146 Q N -0.568 119.269 119.800 0.062 0.000 2.247 146 Q HA 0.255 4.595 4.340 0.000 0.000 0.211 146 Q C 1.606 177.683 176.000 0.129 0.000 0.861 146 Q CA 0.060 55.936 55.803 0.121 0.000 0.949 146 Q CB 1.192 29.977 28.738 0.078 0.000 1.115 146 Q HN 0.204 nan 8.270 nan 0.000 0.507 147 L N -0.441 120.751 121.223 -0.051 0.000 3.017 147 L HA 0.097 4.437 4.340 0.000 0.000 0.265 147 L C 1.990 178.544 176.870 -0.526 0.000 1.128 147 L CA 0.439 55.062 54.840 -0.361 0.000 0.984 147 L CB 0.311 42.203 42.059 -0.278 0.000 1.464 147 L HN 0.126 nan 8.230 nan 0.000 0.556 148 S N 1.086 116.660 115.700 -0.210 0.000 2.462 148 S HA -0.203 4.267 4.470 0.000 0.000 0.243 148 S C 1.734 176.283 174.600 -0.085 0.000 1.003 148 S CA 1.099 59.219 58.200 -0.132 0.000 0.970 148 S CB -0.641 62.549 63.200 -0.018 0.000 0.762 148 S HN 0.678 nan 8.310 nan 0.000 0.510 149 W N 0.583 121.870 121.300 -0.021 0.000 2.467 149 W HA 0.169 4.829 4.660 0.000 0.000 0.275 149 W C 1.738 178.238 176.519 -0.032 0.000 1.239 149 W CA 0.123 57.462 57.345 -0.009 0.000 1.266 149 W CB -0.749 28.699 29.460 -0.019 0.000 1.112 149 W HN 0.362 nan 8.180 nan 0.000 0.576 150 I N 1.694 121.805 120.570 -0.765 0.000 3.176 150 I HA -0.163 4.007 4.170 0.000 0.000 0.275 150 I C 1.952 177.915 176.117 -0.256 0.000 1.298 150 I CA 0.893 61.721 61.300 -0.786 0.000 1.445 150 I CB 0.023 37.267 38.000 -1.260 0.000 1.075 150 I HN -0.184 nan 8.210 nan 0.000 0.482 151 S N 0.605 116.211 115.700 -0.157 0.000 2.470 151 S HA 0.114 4.584 4.470 0.000 0.000 0.225 151 S C 0.783 175.406 174.600 0.039 0.000 1.006 151 S CA -0.134 58.032 58.200 -0.057 0.000 0.934 151 S CB -0.073 63.093 63.200 -0.058 0.000 0.778 151 S HN 0.317 nan 8.310 nan 0.000 0.517 152 R N 1.454 122.021 120.500 0.112 0.000 2.817 152 R HA 0.034 4.374 4.340 0.000 0.000 0.264 152 R C 1.320 177.699 176.300 0.132 0.000 1.009 152 R CA 0.345 56.532 56.100 0.143 0.000 1.133 152 R CB -0.569 29.863 30.300 0.220 0.000 1.013 152 R HN 0.101 nan 8.270 nan 0.000 0.453 153 T N 1.816 116.421 114.554 0.086 0.000 2.867 153 T HA -0.067 4.283 4.350 0.000 0.000 0.268 153 T C 1.536 176.267 174.700 0.053 0.000 1.057 153 T CA 1.171 63.308 62.100 0.062 0.000 1.136 153 T CB 0.003 68.895 68.868 0.040 0.000 0.874 153 T HN 0.410 nan 8.240 nan 0.000 0.466 154 R N 0.337 120.855 120.500 0.030 0.000 2.369 154 R HA 0.020 4.360 4.340 0.000 0.000 0.200 154 R C 1.328 177.526 176.300 -0.170 0.000 1.046 154 R CA 0.539 56.604 56.100 -0.059 0.000 1.057 154 R CB -0.034 30.208 30.300 -0.097 0.000 0.888 154 R HN 0.404 nan 8.270 nan 0.000 0.474 155 H N -0.151 118.972 119.070 0.089 0.000 2.755 155 H HA 0.200 4.756 4.556 0.000 0.000 0.273 155 H C 0.034 175.412 175.328 0.085 0.000 1.055 155 H CA -0.155 55.957 56.048 0.107 0.000 1.191 155 H CB 0.500 30.353 29.762 0.152 0.000 1.536 155 H HN -0.009 nan 8.280 nan 0.000 0.529 156 R N 1.102 121.687 120.500 0.142 0.000 2.523 156 R HA -0.074 4.266 4.340 0.000 0.000 0.281 156 R C 0.443 176.833 176.300 0.151 0.000 0.969 156 R CA 0.103 56.278 56.100 0.126 0.000 1.093 156 R CB 0.343 30.696 30.300 0.089 0.000 0.917 156 R HN 0.216 nan 8.270 nan 0.000 0.408 157 L N 2.616 123.947 121.223 0.181 0.000 3.854 157 L HA -0.334 4.006 4.340 0.000 0.000 0.460 157 L C 1.522 178.490 176.870 0.163 0.000 1.228 157 L CA 0.601 55.599 54.840 0.263 0.000 0.760 157 L CB -1.270 41.070 42.059 0.467 0.000 1.597 157 L HN 0.747 nan 8.230 nan 0.000 0.852 158 R N -0.507 120.059 120.500 0.109 0.000 2.094 158 R HA -0.204 4.136 4.340 0.000 0.000 0.239 158 R C 2.104 178.394 176.300 -0.017 0.000 1.137 158 R CA 1.973 58.141 56.100 0.113 0.000 0.943 158 R CB -0.917 29.503 30.300 0.198 0.000 0.850 158 R HN 0.732 nan 8.270 nan 0.000 0.433 159 T N 0.788 115.223 114.554 -0.198 0.000 2.597 159 T HA -0.209 4.141 4.350 0.000 0.000 0.267 159 T C 1.821 176.358 174.700 -0.271 0.000 1.053 159 T CA 1.707 63.614 62.100 -0.321 0.000 1.165 159 T CB -0.912 67.580 68.868 -0.626 0.000 0.863 159 T HN 0.216 nan 8.240 nan 0.000 0.427 160 F N 2.127 122.099 119.950 0.036 0.000 2.346 160 F HA -0.031 4.496 4.527 0.000 0.000 0.301 160 F C 2.593 178.407 175.800 0.023 0.000 1.070 160 F CA 0.767 58.781 58.000 0.025 0.000 1.407 160 F CB -0.502 38.512 39.000 0.023 0.000 1.072 160 F HN 0.085 nan 8.300 nan 0.000 0.543 161 R N -0.364 120.218 120.500 0.136 0.000 2.397 161 R HA 0.279 4.619 4.340 0.000 0.000 0.241 161 R C 1.375 177.708 176.300 0.055 0.000 0.914 161 R CA 0.518 56.675 56.100 0.095 0.000 1.071 161 R CB 0.586 30.936 30.300 0.083 0.000 1.116 161 R HN 0.257 nan 8.270 nan 0.000 0.524 162 G N 1.266 110.087 108.800 0.034 0.000 2.143 162 G HA2 -0.254 3.706 3.960 0.000 0.000 0.249 162 G HA3 -0.254 3.706 3.960 0.000 0.000 0.249 162 G C 0.644 175.558 174.900 0.023 0.000 0.981 162 G CA -0.088 45.023 45.100 0.018 0.000 0.665 162 G HN 0.265 nan 8.290 nan 0.000 0.528 163 L N 0.520 121.767 121.223 0.041 0.000 2.622 163 L HA 0.101 4.441 4.340 0.000 0.000 0.233 163 L C 1.916 178.827 176.870 0.069 0.000 1.156 163 L CA 0.809 55.693 54.840 0.072 0.000 0.866 163 L CB -0.560 41.581 42.059 0.137 0.000 0.980 163 L HN 0.319 nan 8.230 nan 0.000 0.448 164 T N -0.545 114.028 114.554 0.031 0.000 2.698 164 T HA 0.053 4.403 4.350 0.000 0.000 0.295 164 T C 1.504 176.217 174.700 0.021 0.000 1.007 164 T CA 0.388 62.502 62.100 0.022 0.000 0.980 164 T CB 1.307 70.162 68.868 -0.021 0.000 1.036 164 T HN 0.389 nan 8.240 nan 0.000 0.526 165 S N 1.603 117.317 115.700 0.024 0.000 2.398 165 S HA -0.190 4.280 4.470 0.000 0.000 0.220 165 S C 2.327 176.937 174.600 0.016 0.000 1.038 165 S CA 1.260 59.475 58.200 0.024 0.000 1.080 165 S CB -1.226 61.995 63.200 0.036 0.000 1.039 165 S HN 0.815 nan 8.310 nan 0.000 0.419 166 A N 1.975 124.803 122.820 0.012 0.000 2.070 166 A HA 0.242 4.562 4.320 0.000 0.000 0.220 166 A C 2.274 179.857 177.584 -0.002 0.000 1.159 166 A CA 1.552 53.594 52.037 0.007 0.000 0.656 166 A CB -1.755 17.243 19.000 -0.004 0.000 0.800 166 A HN 0.711 nan 8.150 nan 0.000 0.453 167 G N 0.015 108.812 108.800 -0.005 0.000 2.552 167 G HA2 -0.258 3.702 3.960 0.000 0.000 0.216 167 G HA3 -0.258 3.702 3.960 0.000 0.000 0.216 167 G C 1.708 176.611 174.900 0.004 0.000 1.240 167 G CA 0.986 46.083 45.100 -0.004 0.000 0.796 167 G HN 0.550 nan 8.290 nan 0.000 0.568 168 R N 0.038 120.542 120.500 0.007 0.000 2.091 168 R HA -0.015 4.325 4.340 0.000 0.000 0.238 168 R C 2.872 179.175 176.300 0.006 0.000 1.136 168 R CA 1.336 57.440 56.100 0.006 0.000 0.959 168 R CB -0.286 30.016 30.300 0.004 0.000 0.856 168 R HN 0.294 nan 8.270 nan 0.000 0.437 169 R N 0.002 120.507 120.500 0.008 0.000 2.082 169 R HA -0.202 4.138 4.340 0.000 0.000 0.234 169 R C 2.606 178.912 176.300 0.010 0.000 1.136 169 R CA 1.749 57.855 56.100 0.010 0.000 0.935 169 R CB -1.010 29.299 30.300 0.015 0.000 0.842 169 R HN 0.359 nan 8.270 nan 0.000 0.430 170 C N 1.269 120.575 119.300 0.009 0.000 2.403 170 C HA -0.065 4.395 4.460 0.000 0.000 0.282 170 C C 1.948 176.943 174.990 0.008 0.000 1.297 170 C CA 0.616 59.639 59.018 0.008 0.000 1.785 170 C CB -0.971 26.771 27.740 0.004 0.000 1.963 170 C HN 0.317 nan 8.230 nan 0.000 0.507 171 R N 0.233 120.737 120.500 0.007 0.000 2.423 171 R HA 0.180 4.520 4.340 0.000 0.000 0.248 171 R C 1.478 177.782 176.300 0.006 0.000 1.019 171 R CA 0.599 56.704 56.100 0.007 0.000 1.119 171 R CB -0.638 29.666 30.300 0.008 0.000 1.176 171 R HN 0.708 nan 8.270 nan 0.000 0.526 172 G N 1.231 110.035 108.800 0.007 0.000 2.305 172 G HA2 -0.264 3.696 3.960 0.000 0.000 0.287 172 G HA3 -0.264 3.696 3.960 0.000 0.000 0.287 172 G C 0.327 175.230 174.900 0.004 0.000 1.036 172 G CA 0.039 45.142 45.100 0.006 0.000 0.887 172 G HN 0.406 nan 8.290 nan 0.000 0.505 173 L N -1.190 120.035 121.223 0.004 0.000 2.928 173 L HA 0.302 4.642 4.340 0.000 0.000 0.246 173 L C 2.385 179.255 176.870 -0.000 0.000 1.239 173 L CA -0.345 54.495 54.840 0.001 0.000 1.035 173 L CB 0.046 42.105 42.059 -0.000 0.000 1.360 173 L HN 0.255 nan 8.230 nan 0.000 0.529 174 R N 0.101 120.602 120.500 0.002 0.000 2.066 174 R HA 0.085 4.425 4.340 0.000 0.000 0.224 174 R C 1.217 177.516 176.300 -0.000 0.000 1.122 174 R CA 0.655 56.755 56.100 0.001 0.000 0.974 174 R CB -0.128 30.175 30.300 0.005 0.000 0.871 174 R HN 0.301 nan 8.270 nan 0.000 0.435 175 G N 0.453 109.254 108.800 0.001 0.000 2.380 175 G HA2 0.015 3.975 3.960 0.000 0.000 0.262 175 G HA3 0.015 3.975 3.960 0.000 0.000 0.262 175 G C -0.012 174.887 174.900 -0.002 0.000 1.243 175 G CA -0.371 44.729 45.100 0.000 0.000 0.865 175 G HN 0.275 nan 8.290 nan 0.000 0.513 176 Q N 1.447 121.246 119.800 -0.003 0.000 2.356 176 Q HA 0.154 4.494 4.340 0.000 0.000 0.205 176 Q C 1.606 177.604 176.000 -0.003 0.000 0.901 176 Q CA 0.353 56.153 55.803 -0.004 0.000 0.938 176 Q CB 0.848 29.582 28.738 -0.006 0.000 1.081 176 Q HN 0.667 nan 8.270 nan 0.000 0.517 177 G N 0.778 109.577 108.800 -0.002 0.000 3.434 177 G HA2 0.111 4.071 3.960 0.000 0.000 0.197 177 G HA3 0.111 4.071 3.960 0.000 0.000 0.197 177 G C -0.662 174.238 174.900 -0.001 0.000 1.559 177 G CA -0.473 44.626 45.100 -0.001 0.000 0.852 177 G HN -0.017 nan 8.290 nan 0.000 0.682 178 K N 0.649 121.049 120.400 -0.000 0.000 2.451 178 K HA 0.382 4.702 4.320 0.000 0.000 0.280 178 K C 0.978 177.579 176.600 0.001 0.000 1.020 178 K CA 1.012 57.299 56.287 0.000 0.000 1.008 178 K CB 0.272 32.772 32.500 0.001 0.000 0.917 178 K HN 1.032 nan 8.250 nan 0.000 0.478 179 G N 1.891 110.692 108.800 0.001 0.000 2.259 179 G HA2 -0.288 3.672 3.960 0.000 0.000 0.217 179 G HA3 -0.288 3.672 3.960 0.000 0.000 0.217 179 G C 0.399 175.300 174.900 0.002 0.000 1.001 179 G CA 0.373 45.474 45.100 0.002 0.000 0.627 179 G HN 0.763 nan 8.290 nan 0.000 0.501 180 S N 0.343 116.043 115.700 0.001 0.000 2.561 180 S HA 0.457 4.927 4.470 0.000 0.000 0.245 180 S C 1.283 175.883 174.600 0.000 0.000 1.001 180 S CA 0.862 59.063 58.200 0.001 0.000 1.002 180 S CB 0.692 63.892 63.200 -0.000 0.000 0.805 180 S HN 0.315 nan 8.310 nan 0.000 0.458 181 E N 2.801 123.001 120.200 0.000 0.000 2.058 181 E HA -0.066 4.284 4.350 0.000 0.000 0.194 181 E C 1.373 177.973 176.600 -0.000 0.000 0.997 181 E CA 1.233 57.633 56.400 -0.000 0.000 0.801 181 E CB -0.032 29.668 29.700 -0.000 0.000 0.746 181 E HN 0.559 nan 8.360 nan 0.000 0.450 182 K N -0.011 120.390 120.400 0.001 0.000 2.437 182 K HA 0.210 4.530 4.320 0.000 0.000 0.205 182 K C 0.878 177.479 176.600 0.001 0.000 1.026 182 K CA 0.074 56.362 56.287 0.001 0.000 1.153 182 K CB 1.185 33.686 32.500 0.001 0.000 0.863 182 K HN 0.009 nan 8.250 nan 0.000 0.502 183 V N 0.447 120.362 119.914 0.001 0.000 2.735 183 V HA 0.067 4.187 4.120 0.000 0.000 0.234 183 V C 0.907 177.001 176.094 0.001 0.000 1.121 183 V CA 0.253 62.554 62.300 0.002 0.000 1.160 183 V CB 0.190 32.014 31.823 0.002 0.000 0.908 183 V HN 0.216 nan 8.190 nan 0.000 0.495 184 R N 2.284 122.783 120.500 -0.001 0.000 2.441 184 R HA 0.181 4.521 4.340 0.000 0.000 0.284 184 R C -1.654 174.645 176.300 -0.002 0.000 1.070 184 R CA -0.975 55.124 56.100 -0.002 0.000 1.047 184 R CB 1.241 31.539 30.300 -0.003 0.000 1.016 184 R HN 0.184 nan 8.270 nan 0.000 0.477 185 P HA 0.023 nan 4.420 nan 0.000 0.234 185 P C -0.692 176.608 177.300 -0.002 0.000 1.175 185 P CA 0.412 63.510 63.100 -0.003 0.000 0.801 185 P CB 0.560 32.258 31.700 -0.005 0.000 0.891 186 S N -1.614 114.086 115.700 0.000 0.000 2.541 186 S HA 0.365 4.835 4.470 0.000 0.000 0.271 186 S C 0.752 175.354 174.600 0.003 0.000 1.133 186 S CA -0.804 57.397 58.200 0.002 0.000 0.876 186 S CB 1.089 64.291 63.200 0.003 0.000 1.105 186 S HN -0.161 nan 8.310 nan 0.000 0.470 187 L N 1.423 122.649 121.223 0.005 0.000 2.012 187 L HA -0.073 4.267 4.340 0.000 0.000 0.210 187 L C 3.033 179.906 176.870 0.005 0.000 1.073 187 L CA 1.653 56.496 54.840 0.005 0.000 0.748 187 L CB -0.449 41.614 42.059 0.007 0.000 0.891 187 L HN 0.844 nan 8.230 nan 0.000 0.431 188 R N -0.137 120.367 120.500 0.006 0.000 2.091 188 R HA -0.178 4.162 4.340 0.000 0.000 0.238 188 R C 2.270 178.572 176.300 0.003 0.000 1.136 188 R CA 1.699 57.802 56.100 0.005 0.000 0.959 188 R CB -0.379 29.925 30.300 0.007 0.000 0.856 188 R HN 0.240 nan 8.270 nan 0.000 0.437 189 V N 1.755 121.670 119.914 0.003 0.000 2.867 189 V HA -0.122 3.998 4.120 0.000 0.000 0.260 189 V C 0.387 176.482 176.094 0.001 0.000 1.099 189 V CA 1.543 63.844 62.300 0.001 0.000 1.122 189 V CB -0.387 31.436 31.823 0.000 0.000 0.708 189 V HN 0.354 nan 8.190 nan 0.000 0.490 190 N N 0.633 119.334 118.700 0.001 0.000 2.455 190 N HA 0.223 4.963 4.740 0.000 0.000 0.258 190 N C 1.333 176.844 175.510 0.001 0.000 1.158 190 N CA 0.786 53.836 53.050 0.001 0.000 0.893 190 N CB 0.293 38.781 38.487 0.001 0.000 1.173 190 N HN 0.587 nan 8.380 nan 0.000 0.503 191 G N 1.122 109.923 108.800 0.001 0.000 2.216 191 G HA2 -0.348 3.612 3.960 0.000 0.000 0.269 191 G HA3 -0.348 3.612 3.960 0.000 0.000 0.269 191 G C 0.485 175.386 174.900 0.002 0.000 0.981 191 G CA 0.743 45.844 45.100 0.001 0.000 0.658 191 G HN 0.962 nan 8.290 nan 0.000 0.539 192 A N -1.770 121.051 122.820 0.002 0.000 2.734 192 A HA -0.061 4.259 4.320 0.000 0.000 0.294 192 A C 0.837 178.422 177.584 0.002 0.000 1.455 192 A CA 2.159 54.198 52.037 0.003 0.000 0.730 192 A CB -1.691 17.311 19.000 0.004 0.000 1.077 192 A HN 1.261 nan 8.150 nan 0.000 0.448 193 K N -0.842 119.559 120.400 0.002 0.000 2.646 193 K HA 0.558 4.878 4.320 0.000 0.000 0.206 193 K C 0.364 176.966 176.600 0.002 0.000 1.069 193 K CA 0.639 56.927 56.287 0.002 0.000 1.067 193 K CB 1.001 33.502 32.500 0.001 0.000 0.807 193 K HN 1.200 nan 8.250 nan 0.000 0.482 194 A N 0.000 122.822 122.820 0.003 0.000 2.254 194 A HA 0.000 4.320 4.320 0.000 0.000 0.244 194 A CA 0.000 52.039 52.037 0.004 0.000 0.836 194 A CB 0.000 19.002 19.000 0.004 0.000 0.831 194 A HN 0.000 nan 8.150 nan 0.000 0.486