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 1qvf_1_L 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 0.000 177.615 177.584 0.052 0.000 1.274 1 A CA 0.000 52.060 52.037 0.039 0.000 0.836 1 A CB 0.000 19.025 19.000 0.042 0.000 0.831 2 R N 0.876 121.415 120.500 0.066 0.000 2.585 2 R HA 0.310 4.650 4.340 0.000 0.000 0.275 2 R C 0.841 177.220 176.300 0.132 0.000 1.018 2 R CA 0.837 56.982 56.100 0.074 0.000 1.072 2 R CB 0.330 30.662 30.300 0.054 0.000 0.953 2 R HN 0.908 nan 8.270 nan 0.000 0.419 3 S N 1.625 117.396 115.700 0.118 0.000 2.632 3 S HA 0.236 4.706 4.470 0.000 0.000 0.267 3 S C 1.235 175.934 174.600 0.165 0.000 1.276 3 S CA -0.333 57.934 58.200 0.113 0.000 0.998 3 S CB 1.775 65.081 63.200 0.177 0.000 0.953 3 S HN 0.670 nan 8.310 nan 0.000 0.547 4 A N 1.028 123.826 122.820 -0.035 0.000 1.933 4 A HA 0.029 4.349 4.320 0.000 0.000 0.218 4 A C 1.805 179.455 177.584 0.110 0.000 1.175 4 A CA 1.211 53.230 52.037 -0.030 0.000 0.628 4 A CB -1.413 17.414 19.000 -0.288 0.000 0.814 4 A HN 0.935 nan 8.150 nan 0.000 0.444 5 Y N 1.299 121.687 120.300 0.147 0.000 2.114 5 Y HA -0.293 4.257 4.550 0.000 0.000 0.282 5 Y C 3.095 179.057 175.900 0.103 0.000 1.165 5 Y CA 1.526 59.686 58.100 0.100 0.000 1.148 5 Y CB -0.484 38.007 38.460 0.051 0.000 0.972 5 Y HN 0.501 nan 8.280 nan 0.000 0.504 6 S N -0.481 115.356 115.700 0.228 0.000 2.440 6 S HA -0.282 4.188 4.470 0.000 0.000 0.240 6 S C 1.454 176.022 174.600 -0.053 0.000 1.014 6 S CA 1.519 59.741 58.200 0.037 0.000 0.980 6 S CB -0.988 62.159 63.200 -0.087 0.000 0.775 6 S HN 0.522 nan 8.310 nan 0.000 0.499 7 Y N 1.234 121.574 120.300 0.067 0.000 2.365 7 Y HA 0.309 4.859 4.550 0.000 0.000 0.293 7 Y C 2.233 178.185 175.900 0.086 0.000 1.119 7 Y CA 0.312 58.444 58.100 0.054 0.000 1.203 7 Y CB -0.342 38.133 38.460 0.026 0.000 1.026 7 Y HN 0.253 nan 8.280 nan 0.000 0.549 8 I N -0.338 120.391 120.570 0.265 0.000 2.252 8 I HA -0.287 3.883 4.170 0.000 0.000 0.245 8 I C 2.603 178.885 176.117 0.273 0.000 1.102 8 I CA 1.336 62.793 61.300 0.262 0.000 1.385 8 I CB -0.361 37.771 38.000 0.221 0.000 1.064 8 I HN 0.081 nan 8.210 nan 0.000 0.414 9 R N 1.139 121.741 120.500 0.170 0.000 2.080 9 R HA -0.250 4.090 4.340 0.000 0.000 0.236 9 R C 2.307 178.687 176.300 0.133 0.000 1.137 9 R CA 1.958 58.134 56.100 0.127 0.000 0.943 9 R CB -0.174 30.158 30.300 0.054 0.000 0.846 9 R HN 0.141 nan 8.270 nan 0.000 0.431 10 E N 0.160 120.399 120.200 0.065 0.000 2.097 10 E HA -0.187 4.163 4.350 0.000 0.000 0.196 10 E C 1.648 178.276 176.600 0.046 0.000 1.000 10 E CA 1.833 58.246 56.400 0.022 0.000 0.804 10 E CB -0.243 29.424 29.700 -0.055 0.000 0.740 10 E HN 0.485 nan 8.360 nan 0.000 0.454 11 A N -0.737 122.129 122.820 0.077 0.000 1.898 11 A HA -0.135 4.185 4.320 0.000 0.000 0.216 11 A C 1.913 179.438 177.584 -0.098 0.000 1.181 11 A CA 1.291 53.323 52.037 -0.008 0.000 0.620 11 A CB -1.077 17.925 19.000 0.003 0.000 0.819 11 A HN 0.477 nan 8.150 nan 0.000 0.442 12 W N 0.459 121.766 121.300 0.012 0.000 2.825 12 W HA 0.082 4.742 4.660 -0.000 0.000 0.243 12 W C 1.980 178.507 176.519 0.013 0.000 1.293 12 W CA 0.911 58.265 57.345 0.014 0.000 1.403 12 W CB 0.149 29.614 29.460 0.008 0.000 1.134 12 W HN 0.287 nan 8.180 nan 0.000 0.666 13 K N 0.196 120.679 120.400 0.139 0.000 2.148 13 K HA -0.046 4.274 4.320 0.000 0.000 0.204 13 K C 0.566 177.194 176.600 0.046 0.000 1.050 13 K CA 0.933 57.275 56.287 0.092 0.000 0.942 13 K CB -0.071 32.460 32.500 0.050 0.000 0.724 13 K HN 0.046 nan 8.250 nan 0.000 0.446 14 R N 0.811 121.303 120.500 -0.013 0.000 2.629 14 R HA 0.136 4.476 4.340 0.000 0.000 0.277 14 R C -2.276 173.948 176.300 -0.126 0.000 1.637 14 R CA -1.109 54.964 56.100 -0.044 0.000 1.663 14 R CB 0.994 31.269 30.300 -0.040 0.000 1.228 14 R HN 0.008 nan 8.270 nan 0.000 0.632 15 P HA -0.157 nan 4.420 nan 0.000 0.234 15 P C 0.098 177.263 177.300 -0.224 0.000 1.162 15 P CA 1.057 63.952 63.100 -0.342 0.000 0.759 15 P CB 0.311 31.822 31.700 -0.315 0.000 0.813 16 K N -0.684 119.641 120.400 -0.125 0.000 2.399 16 K HA 0.149 4.469 4.320 0.000 0.000 0.204 16 K C 0.487 177.032 176.600 -0.092 0.000 1.023 16 K CA -0.041 56.194 56.287 -0.086 0.000 1.127 16 K CB 0.638 33.117 32.500 -0.035 0.000 0.856 16 K HN 0.192 nan 8.250 nan 0.000 0.514 17 E N 0.058 120.190 120.200 -0.114 0.000 2.281 17 E HA 0.348 4.698 4.350 0.000 0.000 0.262 17 E C 0.624 177.153 176.600 -0.119 0.000 0.933 17 E CA -0.438 55.903 56.400 -0.099 0.000 0.809 17 E CB 1.361 31.015 29.700 -0.077 0.000 1.242 17 E HN 0.166 nan 8.360 nan 0.000 0.418 18 G N 1.364 110.105 108.800 -0.099 0.000 2.564 18 G HA2 -0.402 3.558 3.960 0.000 0.000 0.309 18 G HA3 -0.402 3.558 3.960 0.000 0.000 0.309 18 G C 0.865 175.690 174.900 -0.126 0.000 1.320 18 G CA 0.941 45.981 45.100 -0.100 0.000 0.941 18 G HN 0.588 nan 8.290 nan 0.000 0.543 19 Q N -0.824 118.907 119.800 -0.116 0.000 2.061 19 Q HA -0.100 4.240 4.340 0.000 0.000 0.204 19 Q C 2.796 178.690 176.000 -0.176 0.000 0.984 19 Q CA 1.663 57.388 55.803 -0.130 0.000 0.846 19 Q CB -0.086 28.597 28.738 -0.091 0.000 0.902 19 Q HN 0.601 nan 8.270 nan 0.000 0.421 20 I N 0.522 120.972 120.570 -0.200 0.000 2.423 20 I HA -0.290 3.880 4.170 0.000 0.000 0.254 20 I C 2.090 178.036 176.117 -0.286 0.000 1.151 20 I CA 0.959 62.089 61.300 -0.284 0.000 1.421 20 I CB -0.127 37.590 38.000 -0.471 0.000 1.079 20 I HN 0.164 nan 8.210 nan 0.000 0.431 21 A N 0.167 122.846 122.820 -0.234 0.000 1.902 21 A HA -0.292 4.028 4.320 0.000 0.000 0.217 21 A C 2.279 179.763 177.584 -0.168 0.000 1.181 21 A CA 2.002 53.928 52.037 -0.185 0.000 0.623 21 A CB -0.649 18.261 19.000 -0.150 0.000 0.818 21 A HN 0.613 nan 8.150 nan 0.000 0.443 22 E N -0.341 119.726 120.200 -0.222 0.000 2.152 22 E HA -0.066 4.284 4.350 0.000 0.000 0.192 22 E C 1.909 178.225 176.600 -0.472 0.000 0.983 22 E CA 0.488 56.706 56.400 -0.304 0.000 0.818 22 E CB -0.153 29.347 29.700 -0.334 0.000 0.758 22 E HN 0.630 nan 8.360 nan 0.000 0.467 23 L N 0.188 121.184 121.223 -0.379 0.000 1.994 23 L HA -0.224 4.116 4.340 0.000 0.000 0.208 23 L C 2.643 179.360 176.870 -0.256 0.000 1.071 23 L CA 0.869 55.513 54.840 -0.327 0.000 0.745 23 L CB -0.455 41.492 42.059 -0.188 0.000 0.892 23 L HN 0.314 nan 8.230 nan 0.000 0.431 24 M N -1.098 118.365 119.600 -0.229 0.000 2.073 24 M HA -0.298 4.182 4.480 0.000 0.000 0.258 24 M C 2.150 178.350 176.300 -0.167 0.000 1.070 24 M CA 1.895 57.051 55.300 -0.241 0.000 1.103 24 M CB -1.556 30.950 32.600 -0.156 0.000 1.321 24 M HN 0.427 nan 8.290 nan 0.000 0.405 25 W N 0.667 121.835 121.300 -0.221 0.000 2.364 25 W HA -0.202 4.458 4.660 -0.000 0.000 0.281 25 W C 2.244 178.733 176.519 -0.051 0.000 1.219 25 W CA 1.939 59.214 57.345 -0.117 0.000 1.220 25 W CB -0.370 29.045 29.460 -0.075 0.000 1.127 25 W HN 0.412 nan 8.180 nan 0.000 0.556 26 H N -1.060 118.020 119.070 0.016 0.000 2.276 26 H HA -0.009 4.547 4.556 0.000 0.000 0.307 26 H C 2.417 177.523 175.328 -0.370 0.000 1.061 26 H CA 1.171 57.140 56.048 -0.132 0.000 1.336 26 H CB -0.218 29.523 29.762 -0.036 0.000 1.396 26 H HN -0.050 nan 8.280 nan 0.000 0.503 27 R N 0.671 120.965 120.500 -0.343 0.000 2.115 27 R HA -0.201 4.139 4.340 0.000 0.000 0.239 27 R C 2.509 178.155 176.300 -1.090 0.000 1.133 27 R CA 2.025 57.641 56.100 -0.808 0.000 0.935 27 R CB -0.339 29.227 30.300 -1.223 0.000 0.853 27 R HN 0.318 nan 8.270 nan 0.000 0.433 28 M N 0.559 119.533 119.600 -1.042 0.000 2.143 28 M HA -0.303 4.177 4.480 0.000 0.000 0.258 28 M C 2.285 178.351 176.300 -0.389 0.000 1.071 28 M CA 1.760 56.609 55.300 -0.752 0.000 1.088 28 M CB -0.392 31.943 32.600 -0.443 0.000 1.360 28 M HN 0.275 nan 8.290 nan 0.000 0.404 29 Q N -0.086 119.483 119.800 -0.384 0.000 2.135 29 Q HA -0.199 4.141 4.340 0.000 0.000 0.204 29 Q C 1.751 177.657 176.000 -0.157 0.000 0.981 29 Q CA 1.481 57.125 55.803 -0.265 0.000 0.856 29 Q CB -0.097 28.437 28.738 -0.341 0.000 0.902 29 Q HN 0.624 nan 8.270 nan 0.000 0.425 30 E N -0.750 119.339 120.200 -0.186 0.000 2.170 30 E HA -0.119 4.231 4.350 0.000 0.000 0.191 30 E C 1.636 178.292 176.600 0.093 0.000 0.981 30 E CA 0.346 56.714 56.400 -0.053 0.000 0.830 30 E CB 0.065 29.730 29.700 -0.059 0.000 0.775 30 E HN 0.391 nan 8.360 nan 0.000 0.470 31 W N 1.463 122.637 121.300 -0.209 0.000 2.358 31 W HA -0.072 4.588 4.660 -0.000 0.000 0.303 31 W C 2.020 178.520 176.519 -0.032 0.000 1.208 31 W CA 0.660 57.861 57.345 -0.242 0.000 1.274 31 W CB -0.773 28.245 29.460 -0.736 0.000 1.138 31 W HN 0.029 nan 8.180 nan 0.000 0.515 32 R N 0.039 120.672 120.500 0.220 0.000 2.241 32 R HA -0.120 4.220 4.340 0.000 0.000 0.224 32 R C 1.335 177.756 176.300 0.201 0.000 1.101 32 R CA 1.117 57.358 56.100 0.234 0.000 0.995 32 R CB -0.338 30.076 30.300 0.191 0.000 0.870 32 R HN 0.120 nan 8.270 nan 0.000 0.463 33 N N 0.382 119.167 118.700 0.141 0.000 2.236 33 N HA 0.018 4.758 4.740 0.000 0.000 0.196 33 N C -0.258 175.320 175.510 0.113 0.000 1.114 33 N CA 0.339 53.453 53.050 0.108 0.000 0.859 33 N CB 0.527 39.051 38.487 0.062 0.000 0.982 33 N HN 0.344 nan 8.380 nan 0.000 0.493 34 E N 1.263 121.550 120.200 0.144 0.000 2.322 34 E HA 0.259 4.609 4.350 0.000 0.000 0.257 34 E C -1.880 174.796 176.600 0.128 0.000 1.155 34 E CA -1.535 54.938 56.400 0.122 0.000 0.936 34 E CB 0.420 30.190 29.700 0.116 0.000 1.130 34 E HN 0.097 nan 8.360 nan 0.000 0.465 35 P HA 0.059 nan 4.420 nan 0.000 0.297 35 P C -0.054 177.303 177.300 0.095 0.000 1.303 35 P CA -0.099 63.050 63.100 0.082 0.000 0.753 35 P CB 0.445 32.174 31.700 0.048 0.000 1.281 36 A N -0.337 122.524 122.820 0.067 0.000 1.873 36 A HA 0.046 4.366 4.320 0.000 0.000 0.215 36 A C 1.022 178.640 177.584 0.057 0.000 1.186 36 A CA 1.435 53.510 52.037 0.063 0.000 0.616 36 A CB -0.828 18.191 19.000 0.032 0.000 0.823 36 A HN 0.332 nan 8.150 nan 0.000 0.442 37 V N 0.508 120.446 119.914 0.040 0.000 2.380 37 V HA 0.426 4.546 4.120 0.000 0.000 0.286 37 V C -1.003 175.126 176.094 0.059 0.000 1.015 37 V CA -0.459 61.872 62.300 0.052 0.000 0.834 37 V CB 1.391 33.236 31.823 0.037 0.000 1.009 37 V HN 0.078 nan 8.190 nan 0.000 0.428 38 V N 5.931 125.879 119.914 0.057 0.000 2.409 38 V HA 0.468 4.588 4.120 0.000 0.000 0.291 38 V C 0.381 176.523 176.094 0.079 0.000 1.020 38 V CA -0.725 61.609 62.300 0.057 0.000 0.848 38 V CB 1.872 33.706 31.823 0.018 0.000 0.990 38 V HN 0.896 nan 8.190 nan 0.000 0.430 39 R N 6.158 126.745 120.500 0.145 0.000 2.491 39 R HA 0.458 4.798 4.340 0.000 0.000 0.283 39 R C -0.456 175.878 176.300 0.057 0.000 1.072 39 R CA -0.100 56.078 56.100 0.130 0.000 1.048 39 R CB 0.475 30.895 30.300 0.200 0.000 0.983 39 R HN 0.781 nan 8.270 nan 0.000 0.450 40 I N 0.529 121.112 120.570 0.021 0.000 2.509 40 I HA 0.312 4.482 4.170 0.000 0.000 0.293 40 I C 0.376 176.509 176.117 0.026 0.000 1.020 40 I CA -0.901 60.412 61.300 0.022 0.000 1.088 40 I CB 2.337 40.339 38.000 0.003 0.000 1.267 40 I HN 0.690 nan 8.210 nan 0.000 0.430 41 E N 2.756 122.980 120.200 0.040 0.000 2.110 41 E HA -0.024 4.326 4.350 0.000 0.000 0.193 41 E C 0.037 176.673 176.600 0.061 0.000 0.988 41 E CA 1.085 57.514 56.400 0.048 0.000 0.804 41 E CB 0.376 30.105 29.700 0.049 0.000 0.745 41 E HN 0.455 nan 8.360 nan 0.000 0.458 42 R N 0.135 120.662 120.500 0.045 0.000 2.686 42 R HA 0.350 4.690 4.340 0.000 0.000 0.283 42 R C -2.724 173.561 176.300 -0.024 0.000 0.978 42 R CA -2.430 53.686 56.100 0.027 0.000 0.897 42 R CB 1.182 31.510 30.300 0.045 0.000 1.192 42 R HN -0.101 nan 8.270 nan 0.000 0.457 43 P HA 0.096 nan 4.420 nan 0.000 0.267 43 P C 0.438 177.715 177.300 -0.037 0.000 1.205 43 P CA 0.166 63.187 63.100 -0.132 0.000 0.765 43 P CB 0.625 32.090 31.700 -0.391 0.000 0.828 44 T N 2.489 117.072 114.554 0.049 0.000 2.833 44 T HA -0.090 4.260 4.350 0.000 0.000 0.269 44 T C 0.720 175.413 174.700 -0.011 0.000 1.054 44 T CA 1.263 63.420 62.100 0.094 0.000 1.135 44 T CB -0.185 68.809 68.868 0.211 0.000 0.869 44 T HN 0.369 nan 8.240 nan 0.000 0.466 45 R N 1.128 121.504 120.500 -0.207 0.000 2.664 45 R HA 0.385 4.725 4.340 0.000 0.000 0.281 45 R C 0.927 176.982 176.300 -0.407 0.000 1.383 45 R CA -0.227 55.607 56.100 -0.444 0.000 1.563 45 R CB 0.247 29.986 30.300 -0.935 0.000 1.131 45 R HN 0.201 nan 8.270 nan 0.000 0.599 46 L N 1.845 122.948 121.223 -0.200 0.000 2.051 46 L HA -0.314 4.026 4.340 0.000 0.000 0.214 46 L C 1.924 178.662 176.870 -0.220 0.000 1.076 46 L CA 2.121 56.856 54.840 -0.175 0.000 0.758 46 L CB -0.129 41.949 42.059 0.031 0.000 0.890 46 L HN 0.646 nan 8.230 nan 0.000 0.433 47 D N -0.990 119.316 120.400 -0.157 0.000 2.097 47 D HA -0.268 4.372 4.640 0.000 0.000 0.195 47 D C 2.105 178.241 176.300 -0.274 0.000 0.989 47 D CA 0.896 54.773 54.000 -0.205 0.000 0.827 47 D CB -0.511 40.260 40.800 -0.048 0.000 0.966 47 D HN 0.175 nan 8.370 nan 0.000 0.456 48 R N 1.143 121.417 120.500 -0.376 0.000 2.097 48 R HA -0.064 4.276 4.340 0.000 0.000 0.236 48 R C 2.521 178.574 176.300 -0.412 0.000 1.135 48 R CA 1.750 57.552 56.100 -0.497 0.000 0.934 48 R CB -1.240 28.478 30.300 -0.971 0.000 0.846 48 R HN 0.357 nan 8.270 nan 0.000 0.431 49 A N 1.165 123.708 122.820 -0.463 0.000 1.873 49 A HA -0.208 4.112 4.320 0.000 0.000 0.218 49 A C 2.307 179.882 177.584 -0.015 0.000 1.193 49 A CA 1.846 53.774 52.037 -0.182 0.000 0.629 49 A CB -0.538 18.238 19.000 -0.372 0.000 0.826 49 A HN 0.350 nan 8.150 nan 0.000 0.447 50 R N -0.806 119.660 120.500 -0.057 0.000 2.105 50 R HA -0.111 4.229 4.340 0.000 0.000 0.239 50 R C 2.583 178.851 176.300 -0.052 0.000 1.135 50 R CA 1.441 57.537 56.100 -0.006 0.000 0.967 50 R CB -0.498 29.699 30.300 -0.172 0.000 0.861 50 R HN 0.537 nan 8.270 nan 0.000 0.442 51 S N 0.675 116.311 115.700 -0.107 0.000 2.399 51 S HA -0.008 4.462 4.470 0.000 0.000 0.231 51 S C 1.754 176.336 174.600 -0.029 0.000 1.022 51 S CA 0.833 58.986 58.200 -0.079 0.000 0.983 51 S CB 0.038 63.177 63.200 -0.102 0.000 0.803 51 S HN 0.233 nan 8.310 nan 0.000 0.480 52 L N -0.390 120.830 121.223 -0.005 0.000 2.509 52 L HA 0.278 4.618 4.340 0.000 0.000 0.222 52 L C 1.809 178.724 176.870 0.076 0.000 1.123 52 L CA 0.735 55.601 54.840 0.045 0.000 0.856 52 L CB -0.093 42.017 42.059 0.085 0.000 0.985 52 L HN 0.581 nan 8.230 nan 0.000 0.456 53 G N -1.535 107.312 108.800 0.079 0.000 2.425 53 G HA2 -0.264 3.696 3.960 0.000 0.000 0.177 53 G HA3 -0.264 3.696 3.960 0.000 0.000 0.177 53 G C 0.051 175.002 174.900 0.084 0.000 0.999 53 G CA -0.519 44.633 45.100 0.086 0.000 0.723 53 G HN 0.142 nan 8.290 nan 0.000 0.491 54 Y N 2.274 122.561 120.300 -0.021 0.000 2.683 54 Y HA 0.492 5.042 4.550 -0.000 0.000 0.340 54 Y C 0.336 176.210 175.900 -0.045 0.000 1.245 54 Y CA 0.723 58.803 58.100 -0.033 0.000 1.485 54 Y CB 0.520 38.964 38.460 -0.026 0.000 1.328 54 Y HN 0.095 nan 8.280 nan 0.000 0.603 55 K N 4.163 124.038 120.400 -0.875 0.000 2.535 55 K HA 0.555 4.875 4.320 0.000 0.000 0.251 55 K C -1.402 174.669 176.600 -0.882 0.000 0.942 55 K CA -0.812 55.092 56.287 -0.637 0.000 0.798 55 K CB 1.817 34.127 32.500 -0.317 0.000 1.267 55 K HN 0.711 nan 8.250 nan 0.000 0.434 56 A N 3.779 126.291 122.820 -0.513 0.000 2.785 56 A HA 0.141 4.461 4.320 0.000 0.000 0.294 56 A C -0.189 177.266 177.584 -0.216 0.000 1.597 56 A CA 0.592 52.456 52.037 -0.287 0.000 1.283 56 A CB -0.397 18.576 19.000 -0.045 0.000 1.088 56 A HN 0.658 nan 8.150 nan 0.000 0.568 57 K N 1.307 121.551 120.400 -0.261 0.000 2.533 57 K HA 0.342 4.662 4.320 0.000 0.000 0.272 57 K C -0.755 175.715 176.600 -0.218 0.000 0.985 57 K CA -0.696 55.470 56.287 -0.201 0.000 0.876 57 K CB 1.235 33.613 32.500 -0.203 0.000 1.452 57 K HN 0.665 nan 8.250 nan 0.000 0.439 58 Q N 0.329 119.989 119.800 -0.234 0.000 2.332 58 Q HA 0.257 4.597 4.340 0.000 0.000 0.263 58 Q C 0.530 176.238 176.000 -0.485 0.000 0.979 58 Q CA 0.991 56.575 55.803 -0.365 0.000 0.885 58 Q CB 0.910 29.376 28.738 -0.453 0.000 1.218 58 Q HN 0.946 nan 8.270 nan 0.000 0.405 59 G N 2.381 110.917 108.800 -0.440 0.000 2.175 59 G HA2 -0.244 3.716 3.960 0.000 0.000 0.244 59 G HA3 -0.244 3.716 3.960 0.000 0.000 0.244 59 G C 0.038 174.809 174.900 -0.214 0.000 0.982 59 G CA -0.468 44.441 45.100 -0.319 0.000 0.641 59 G HN 0.553 nan 8.290 nan 0.000 0.527 60 I N 0.954 121.396 120.570 -0.212 0.000 2.354 60 I HA 0.595 4.765 4.170 0.000 0.000 0.292 60 I C -0.226 175.814 176.117 -0.129 0.000 0.989 60 I CA -1.000 60.192 61.300 -0.180 0.000 1.188 60 I CB 1.381 39.235 38.000 -0.243 0.000 1.342 60 I HN -0.057 nan 8.210 nan 0.000 0.457 61 I N 6.757 127.247 120.570 -0.133 0.000 2.646 61 I HA 0.509 4.679 4.170 0.000 0.000 0.299 61 I C -0.361 175.679 176.117 -0.128 0.000 1.036 61 I CA -0.649 60.554 61.300 -0.161 0.000 1.074 61 I CB 2.201 39.998 38.000 -0.340 0.000 1.258 61 I HN 0.119 nan 8.210 nan 0.000 0.430 62 V N 5.318 125.172 119.914 -0.100 0.000 2.823 62 V HA 0.802 4.922 4.120 0.000 0.000 0.312 62 V C -0.869 175.153 176.094 -0.120 0.000 1.072 62 V CA -0.719 61.527 62.300 -0.091 0.000 0.937 62 V CB 2.406 34.209 31.823 -0.034 0.000 1.013 62 V HN 0.445 nan 8.190 nan 0.000 0.430 63 V N 2.986 122.825 119.914 -0.125 0.000 3.000 63 V HA 0.516 4.636 4.120 0.000 0.000 0.300 63 V C -0.568 175.464 176.094 -0.104 0.000 1.251 63 V CA -0.844 61.416 62.300 -0.065 0.000 0.972 63 V CB 2.214 34.058 31.823 0.034 0.000 1.065 63 V HN 0.905 nan 8.190 nan 0.000 0.431 64 R N 2.346 122.778 120.500 -0.114 0.000 2.294 64 R HA 0.797 5.137 4.340 0.000 0.000 0.319 64 R C -1.584 174.680 176.300 -0.061 0.000 0.984 64 R CA -0.288 55.705 56.100 -0.179 0.000 0.861 64 R CB 1.688 31.757 30.300 -0.385 0.000 1.104 64 R HN 0.566 nan 8.270 nan 0.000 0.451 65 V N 3.486 123.400 119.914 0.000 0.000 2.555 65 V HA 0.580 4.700 4.120 0.000 0.000 0.302 65 V C -0.203 175.951 176.094 0.101 0.000 1.038 65 V CA -0.846 61.486 62.300 0.054 0.000 0.887 65 V CB 1.600 33.438 31.823 0.025 0.000 0.991 65 V HN 0.944 nan 8.190 nan 0.000 0.434 66 A N 6.254 129.120 122.820 0.077 0.000 2.292 66 A HA 0.888 5.208 4.320 0.000 0.000 0.319 66 A C -0.788 176.754 177.584 -0.070 0.000 1.206 66 A CA -0.424 51.569 52.037 -0.072 0.000 0.835 66 A CB 0.501 19.545 19.000 0.073 0.000 1.164 66 A HN 0.597 nan 8.150 nan 0.000 0.505 67 I N 2.622 123.110 120.570 -0.136 0.000 2.686 67 I HA 0.386 4.556 4.170 0.000 0.000 0.295 67 I C 0.146 176.175 176.117 -0.147 0.000 1.114 67 I CA -0.779 60.462 61.300 -0.099 0.000 1.038 67 I CB 1.823 39.787 38.000 -0.060 0.000 1.238 67 I HN 0.941 nan 8.210 nan 0.000 0.420 68 R N 4.643 125.059 120.500 -0.141 0.000 2.643 68 R HA 0.274 4.614 4.340 0.000 0.000 0.270 68 R C -0.699 175.539 176.300 -0.104 0.000 1.061 68 R CA -0.099 55.903 56.100 -0.163 0.000 1.107 68 R CB 0.572 30.791 30.300 -0.136 0.000 0.999 68 R HN 0.541 nan 8.270 nan 0.000 0.460 69 K N 0.753 121.094 120.400 -0.098 0.000 2.090 69 K HA 0.550 4.870 4.320 0.000 0.000 0.250 69 K C 0.074 176.653 176.600 -0.035 0.000 1.004 69 K CA 0.312 56.571 56.287 -0.047 0.000 0.919 69 K CB 0.878 33.359 32.500 -0.031 0.000 1.045 69 K HN 0.948 nan 8.250 nan 0.000 0.471 70 G N 0.107 108.898 108.800 -0.014 0.000 2.498 70 G HA2 -0.176 3.784 3.960 0.000 0.000 0.651 70 G HA3 -0.176 3.784 3.960 0.000 0.000 0.651 70 G C -0.317 174.579 174.900 -0.007 0.000 1.284 70 G CA -0.408 44.686 45.100 -0.010 0.000 0.950 70 G HN 0.694 nan 8.290 nan 0.000 0.511 71 S N -0.972 114.726 115.700 -0.004 0.000 2.625 71 S HA 0.667 5.137 4.470 0.000 0.000 0.258 71 S C 1.117 175.714 174.600 -0.005 0.000 1.256 71 S CA 0.811 59.011 58.200 -0.001 0.000 0.983 71 S CB 1.141 64.343 63.200 0.003 0.000 1.032 71 S HN 2.373 nan 8.310 nan 0.000 0.572 72 S N -0.293 115.407 115.700 -0.001 0.000 2.549 72 S HA 0.206 4.676 4.470 0.000 0.000 0.286 72 S C -0.106 174.492 174.600 -0.003 0.000 1.314 72 S CA -0.499 57.700 58.200 -0.002 0.000 1.062 72 S CB -0.267 62.935 63.200 0.004 0.000 0.865 72 S HN 0.566 nan 8.310 nan 0.000 0.498 73 R N 3.196 123.692 120.500 -0.008 0.000 2.608 73 R HA 0.289 4.629 4.340 0.000 0.000 0.277 73 R C 0.233 176.530 176.300 -0.005 0.000 1.341 73 R CA 0.068 56.162 56.100 -0.010 0.000 1.199 73 R CB -0.189 30.101 30.300 -0.016 0.000 1.156 73 R HN 0.544 nan 8.270 nan 0.000 0.558 74 R N 0.808 121.308 120.500 0.000 0.000 2.532 74 R HA 0.387 4.727 4.340 0.000 0.000 0.295 74 R C -0.657 175.646 176.300 0.004 0.000 0.968 74 R CA -0.447 55.657 56.100 0.007 0.000 0.916 74 R CB 1.297 31.608 30.300 0.018 0.000 1.124 74 R HN 0.329 nan 8.270 nan 0.000 0.463 75 T N 3.647 118.204 114.554 0.005 0.000 2.869 75 T HA 0.188 4.538 4.350 0.000 0.000 0.295 75 T C 0.198 174.898 174.700 -0.000 0.000 0.987 75 T CA -0.329 61.767 62.100 -0.007 0.000 1.109 75 T CB 0.825 69.687 68.868 -0.009 0.000 0.932 75 T HN 0.475 nan 8.240 nan 0.000 0.518 76 R N 1.927 122.400 120.500 -0.045 0.000 2.641 76 R HA 0.299 4.639 4.340 0.000 0.000 0.269 76 R C 0.012 176.239 176.300 -0.122 0.000 1.074 76 R CA -0.658 55.391 56.100 -0.086 0.000 1.133 76 R CB 0.219 30.378 30.300 -0.235 0.000 1.029 76 R HN 0.631 nan 8.270 nan 0.000 0.488 77 F N 2.139 122.087 119.950 -0.003 0.000 2.602 77 F HA 0.144 4.671 4.527 0.000 0.000 0.367 77 F C 0.074 175.873 175.800 -0.003 0.000 1.126 77 F CA -0.491 57.507 58.000 -0.003 0.000 1.321 77 F CB 0.393 39.392 39.000 -0.002 0.000 1.094 77 F HN 0.476 nan 8.300 nan 0.000 0.594 78 N N 1.878 120.624 118.700 0.077 0.000 2.214 78 N HA 0.184 4.924 4.740 0.000 0.000 0.214 78 N C -0.680 174.891 175.510 0.101 0.000 1.132 78 N CA -0.098 52.959 53.050 0.012 0.000 0.856 78 N CB 0.302 38.788 38.487 -0.001 0.000 1.020 78 N HN 0.518 nan 8.380 nan 0.000 0.509 79 K N -1.226 119.313 120.400 0.233 0.000 2.367 79 K HA 0.452 4.772 4.320 0.000 0.000 0.272 79 K C -0.138 176.590 176.600 0.214 0.000 1.046 79 K CA -0.997 55.396 56.287 0.177 0.000 0.895 79 K CB 0.506 33.065 32.500 0.099 0.000 1.512 79 K HN -0.055 nan 8.250 nan 0.000 0.433 80 G N 1.019 109.874 108.800 0.092 0.000 2.353 80 G HA2 0.253 4.213 3.960 0.000 0.000 0.239 80 G HA3 0.253 4.213 3.960 0.000 0.000 0.239 80 G C -0.420 174.428 174.900 -0.087 0.000 1.295 80 G CA 0.366 45.475 45.100 0.014 0.000 0.884 80 G HN 0.226 nan 8.290 nan 0.000 0.537 81 R N -0.245 120.111 120.500 -0.240 0.000 2.626 81 R HA 0.324 4.664 4.340 0.000 0.000 0.274 81 R C 0.137 176.265 176.300 -0.287 0.000 1.031 81 R CA -0.883 55.016 56.100 -0.336 0.000 0.898 81 R CB 1.354 31.243 30.300 -0.685 0.000 1.222 81 R HN 0.824 nan 8.270 nan 0.000 0.455 82 R N 1.211 121.596 120.500 -0.192 0.000 2.582 82 R HA 0.250 4.590 4.340 0.000 0.000 0.271 82 R C 0.684 176.887 176.300 -0.161 0.000 1.078 82 R CA 0.231 56.246 56.100 -0.140 0.000 1.127 82 R CB 0.863 31.110 30.300 -0.089 0.000 1.038 82 R HN 0.811 nan 8.270 nan 0.000 0.500 83 S N 1.665 117.294 115.700 -0.118 0.000 2.406 83 S HA -0.307 4.163 4.470 0.000 0.000 0.242 83 S C 1.695 176.244 174.600 -0.086 0.000 1.079 83 S CA 1.467 59.610 58.200 -0.095 0.000 1.133 83 S CB -0.441 62.729 63.200 -0.050 0.000 1.005 83 S HN 0.720 nan 8.310 nan 0.000 0.443 84 K N 1.076 121.435 120.400 -0.068 0.000 2.173 84 K HA -0.068 4.252 4.320 0.000 0.000 0.207 84 K C 1.492 178.056 176.600 -0.060 0.000 1.046 84 K CA 1.206 57.462 56.287 -0.051 0.000 0.929 84 K CB -0.239 32.235 32.500 -0.043 0.000 0.720 84 K HN 0.414 nan 8.250 nan 0.000 0.453 85 R N -0.703 119.735 120.500 -0.102 0.000 2.468 85 R HA 0.216 4.556 4.340 0.000 0.000 0.280 85 R C 1.412 177.617 176.300 -0.158 0.000 0.963 85 R CA -0.017 56.020 56.100 -0.106 0.000 1.083 85 R CB 0.039 30.273 30.300 -0.110 0.000 1.200 85 R HN 0.212 nan 8.270 nan 0.000 0.541 86 M N 0.628 120.116 119.600 -0.185 0.000 2.495 86 M HA 0.178 4.658 4.480 0.000 0.000 0.237 86 M C 0.094 176.484 176.300 0.150 0.000 1.131 86 M CA 0.145 55.340 55.300 -0.176 0.000 1.032 86 M CB -0.033 32.441 32.600 -0.210 0.000 1.513 86 M HN 0.005 nan 8.290 nan 0.000 0.488 87 M N -1.037 118.606 119.600 0.071 0.000 2.250 87 M HA 0.053 4.533 4.480 0.000 0.000 0.337 87 M C 0.550 176.911 176.300 0.100 0.000 1.161 87 M CA 0.194 55.540 55.300 0.077 0.000 1.088 87 M CB 0.303 32.925 32.600 0.036 0.000 1.639 87 M HN -0.128 nan 8.290 nan 0.000 0.447 88 V N 0.174 120.133 119.914 0.075 0.000 3.261 88 V HA -0.017 4.103 4.120 0.000 0.000 0.212 88 V C 1.636 177.751 176.094 0.034 0.000 1.381 88 V CA 0.216 62.551 62.300 0.058 0.000 1.322 88 V CB -0.010 31.845 31.823 0.052 0.000 1.188 88 V HN 0.882 nan 8.190 nan 0.000 0.520 89 N N 1.248 119.966 118.700 0.029 0.000 2.142 89 N HA -0.098 4.642 4.740 0.000 0.000 0.186 89 N C 1.661 177.181 175.510 0.017 0.000 1.023 89 N CA 1.277 54.338 53.050 0.019 0.000 0.852 89 N CB -0.122 38.375 38.487 0.017 0.000 0.998 89 N HN 0.431 nan 8.380 nan 0.000 0.424 90 R N 0.205 120.717 120.500 0.019 0.000 2.317 90 R HA 0.291 4.631 4.340 0.000 0.000 0.208 90 R C 0.316 176.625 176.300 0.015 0.000 0.914 90 R CA -0.135 55.974 56.100 0.016 0.000 1.060 90 R CB 0.299 30.608 30.300 0.015 0.000 1.015 90 R HN 0.154 nan 8.270 nan 0.000 0.498 91 I N 2.091 122.671 120.570 0.017 0.000 2.556 91 I HA -0.005 4.165 4.170 0.000 0.000 0.284 91 I C 0.590 176.714 176.117 0.012 0.000 1.114 91 I CA 0.375 61.684 61.300 0.015 0.000 1.418 91 I CB 0.943 38.955 38.000 0.020 0.000 1.394 91 I HN 0.082 nan 8.210 nan 0.000 0.552 92 T N 3.925 118.485 114.554 0.010 0.000 2.893 92 T HA 0.528 4.878 4.350 0.000 0.000 0.291 92 T C -0.106 174.598 174.700 0.006 0.000 1.028 92 T CA -1.244 60.860 62.100 0.007 0.000 0.995 92 T CB 1.593 70.466 68.868 0.008 0.000 1.051 92 T HN 0.404 nan 8.240 nan 0.000 0.470 93 R N 1.548 122.050 120.500 0.004 0.000 2.641 93 R HA 0.263 4.603 4.340 0.000 0.000 0.269 93 R C 0.731 177.033 176.300 0.003 0.000 1.074 93 R CA -0.518 55.584 56.100 0.003 0.000 1.133 93 R CB 0.670 30.970 30.300 0.000 0.000 1.029 93 R HN 0.763 nan 8.270 nan 0.000 0.488 94 K N 0.847 121.249 120.400 0.004 0.000 2.487 94 K HA 0.002 4.322 4.320 0.000 0.000 0.192 94 K C 0.541 177.142 176.600 0.002 0.000 1.027 94 K CA 0.557 56.847 56.287 0.004 0.000 1.054 94 K CB 0.269 32.772 32.500 0.005 0.000 0.824 94 K HN 0.295 nan 8.250 nan 0.000 0.510 95 K N 2.661 123.061 120.400 -0.001 0.000 2.265 95 K HA 0.067 4.387 4.320 0.000 0.000 0.267 95 K C -0.570 176.021 176.600 -0.016 0.000 0.994 95 K CA -0.674 55.608 56.287 -0.008 0.000 0.860 95 K CB 0.737 33.234 32.500 -0.006 0.000 1.099 95 K HN 0.022 nan 8.250 nan 0.000 0.448 96 N N 4.398 123.086 118.700 -0.021 0.000 2.415 96 N HA -0.039 4.701 4.740 0.000 0.000 0.248 96 N C 1.145 176.621 175.510 -0.057 0.000 1.271 96 N CA 0.060 53.096 53.050 -0.025 0.000 0.913 96 N CB 0.514 38.993 38.487 -0.013 0.000 1.129 96 N HN 0.590 nan 8.380 nan 0.000 0.444 97 I N -0.157 120.382 120.570 -0.052 0.000 2.264 97 I HA -0.335 3.835 4.170 0.000 0.000 0.248 97 I C 2.638 178.607 176.117 -0.247 0.000 1.111 97 I CA 1.485 62.731 61.300 -0.090 0.000 1.382 97 I CB -0.303 37.686 38.000 -0.018 0.000 1.060 97 I HN 0.686 nan 8.210 nan 0.000 0.418 98 Q N 1.112 120.704 119.800 -0.347 0.000 2.135 98 Q HA -0.274 4.066 4.340 0.000 0.000 0.204 98 Q C 2.297 178.087 176.000 -0.349 0.000 0.981 98 Q CA 1.702 57.110 55.803 -0.660 0.000 0.856 98 Q CB -0.048 28.468 28.738 -0.370 0.000 0.902 98 Q HN 0.308 nan 8.270 nan 0.000 0.425 99 R N -0.042 120.343 120.500 -0.191 0.000 2.115 99 R HA -0.009 4.331 4.340 0.000 0.000 0.230 99 R C 2.114 178.342 176.300 -0.120 0.000 1.111 99 R CA 1.179 57.200 56.100 -0.132 0.000 0.976 99 R CB -0.113 30.139 30.300 -0.081 0.000 0.870 99 R HN 0.374 nan 8.270 nan 0.000 0.445 100 I N 0.150 120.653 120.570 -0.112 0.000 2.179 100 I HA -0.269 3.901 4.170 0.000 0.000 0.242 100 I C 2.415 178.481 176.117 -0.084 0.000 1.088 100 I CA 1.272 62.528 61.300 -0.074 0.000 1.357 100 I CB -0.497 37.464 38.000 -0.065 0.000 1.051 100 I HN 0.275 nan 8.210 nan 0.000 0.409 101 A N 0.817 123.552 122.820 -0.141 0.000 1.873 101 A HA -0.270 4.050 4.320 0.000 0.000 0.218 101 A C 2.205 179.730 177.584 -0.099 0.000 1.193 101 A CA 2.030 53.993 52.037 -0.124 0.000 0.629 101 A CB -0.782 18.092 19.000 -0.210 0.000 0.826 101 A HN 0.473 nan 8.150 nan 0.000 0.447 102 E N -0.469 119.649 120.200 -0.137 0.000 2.070 102 E HA -0.255 4.095 4.350 0.000 0.000 0.197 102 E C 2.057 178.582 176.600 -0.126 0.000 1.004 102 E CA 1.562 57.886 56.400 -0.127 0.000 0.805 102 E CB -0.262 29.350 29.700 -0.147 0.000 0.744 102 E HN 0.759 nan 8.360 nan 0.000 0.451 103 E N 0.474 120.599 120.200 -0.126 0.000 2.051 103 E HA -0.158 4.192 4.350 0.000 0.000 0.192 103 E C 2.220 178.858 176.600 0.062 0.000 0.991 103 E CA 0.697 57.040 56.400 -0.095 0.000 0.799 103 E CB -0.017 29.694 29.700 0.019 0.000 0.748 103 E HN 0.155 nan 8.360 nan 0.000 0.449 104 R N 0.421 120.947 120.500 0.044 0.000 2.083 104 R HA -0.134 4.206 4.340 0.000 0.000 0.237 104 R C 2.400 178.747 176.300 0.077 0.000 1.137 104 R CA 1.183 57.320 56.100 0.061 0.000 0.951 104 R CB -0.350 29.966 30.300 0.027 0.000 0.851 104 R HN 0.107 nan 8.270 nan 0.000 0.434 105 A N 1.628 124.494 122.820 0.076 0.000 1.883 105 A HA -0.247 4.073 4.320 0.000 0.000 0.217 105 A C 2.013 179.751 177.584 0.257 0.000 1.186 105 A CA 1.689 53.826 52.037 0.167 0.000 0.624 105 A CB -0.810 18.258 19.000 0.114 0.000 0.822 105 A HN 0.346 nan 8.150 nan 0.000 0.444 106 N N -0.110 118.681 118.700 0.152 0.000 2.104 106 N HA -0.180 4.560 4.740 0.000 0.000 0.190 106 N C 1.914 177.586 175.510 0.270 0.000 1.024 106 N CA 1.515 54.676 53.050 0.186 0.000 0.853 106 N CB -0.293 38.192 38.487 -0.004 0.000 1.008 106 N HN 0.532 nan 8.380 nan 0.000 0.424 107 R N 0.240 120.899 120.500 0.265 0.000 2.120 107 R HA -0.028 4.312 4.340 0.000 0.000 0.234 107 R C 1.862 178.189 176.300 0.045 0.000 1.123 107 R CA 0.878 57.090 56.100 0.188 0.000 0.975 107 R CB 0.053 30.442 30.300 0.147 0.000 0.866 107 R HN 0.137 nan 8.270 nan 0.000 0.446 108 K N 0.019 120.401 120.400 -0.030 0.000 2.148 108 K HA -0.072 4.248 4.320 0.000 0.000 0.204 108 K C 0.531 176.816 176.600 -0.524 0.000 1.050 108 K CA 1.080 57.173 56.287 -0.323 0.000 0.942 108 K CB 0.015 32.222 32.500 -0.488 0.000 0.724 108 K HN 0.137 nan 8.250 nan 0.000 0.446 109 F N 1.992 121.964 119.950 0.037 0.000 2.438 109 F HA 0.242 4.769 4.527 0.000 0.000 0.315 109 F C -1.513 174.313 175.800 0.044 0.000 1.258 109 F CA -2.403 55.615 58.000 0.030 0.000 1.180 109 F CB 0.991 40.001 39.000 0.016 0.000 1.412 109 F HN -0.103 nan 8.300 nan 0.000 0.544 110 P HA -0.283 nan 4.420 nan 0.000 0.218 110 P C 1.001 178.374 177.300 0.122 0.000 1.150 110 P CA 1.764 64.935 63.100 0.120 0.000 0.841 110 P CB 0.186 31.920 31.700 0.057 0.000 0.784 111 N N -0.549 118.225 118.700 0.123 0.000 2.424 111 N HA -0.013 4.727 4.740 0.000 0.000 0.178 111 N C 0.877 176.437 175.510 0.082 0.000 1.060 111 N CA 0.255 53.361 53.050 0.092 0.000 0.901 111 N CB -0.632 37.903 38.487 0.079 0.000 0.979 111 N HN 0.220 nan 8.380 nan 0.000 0.451 112 L N 0.613 121.900 121.223 0.108 0.000 2.416 112 L HA 0.431 4.771 4.340 0.000 0.000 0.262 112 L C 0.470 177.364 176.870 0.041 0.000 1.093 112 L CA -0.773 54.093 54.840 0.044 0.000 0.801 112 L CB 0.791 42.851 42.059 0.002 0.000 1.191 112 L HN -0.097 nan 8.230 nan 0.000 0.459 113 R N 0.061 120.549 120.500 -0.021 0.000 2.670 113 R HA 0.515 4.855 4.340 0.000 0.000 0.289 113 R C -1.247 175.016 176.300 -0.062 0.000 0.965 113 R CA -0.922 55.163 56.100 -0.024 0.000 0.899 113 R CB 2.339 32.615 30.300 -0.040 0.000 1.173 113 R HN 0.264 nan 8.270 nan 0.000 0.456 114 V N 4.282 124.163 119.914 -0.054 0.000 2.555 114 V HA -0.019 4.101 4.120 0.000 0.000 0.286 114 V C 1.115 177.193 176.094 -0.026 0.000 1.044 114 V CA 0.066 62.330 62.300 -0.061 0.000 1.026 114 V CB 1.148 32.920 31.823 -0.085 0.000 0.981 114 V HN 0.666 nan 8.190 nan 0.000 0.480 115 L N 3.729 124.940 121.223 -0.021 0.000 2.286 115 L HA 0.389 4.729 4.340 0.000 0.000 0.203 115 L C 0.617 177.531 176.870 0.074 0.000 1.068 115 L CA 1.471 56.334 54.840 0.039 0.000 0.811 115 L CB 0.327 42.394 42.059 0.013 0.000 0.989 115 L HN 0.855 nan 8.230 nan 0.000 0.467 116 N N -1.185 117.537 118.700 0.037 0.000 3.717 116 N HA 0.178 4.918 4.740 0.000 0.000 0.239 116 N C -1.542 173.977 175.510 0.014 0.000 1.388 116 N CA 0.488 53.565 53.050 0.044 0.000 0.828 116 N CB 1.334 39.871 38.487 0.083 0.000 1.468 116 N HN 0.162 nan 8.380 nan 0.000 0.445 117 S N -0.498 115.218 115.700 0.027 0.000 2.611 117 S HA 0.803 5.273 4.470 0.000 0.000 0.268 117 S C -1.858 172.775 174.600 0.055 0.000 1.156 117 S CA -0.701 57.465 58.200 -0.056 0.000 0.817 117 S CB 1.752 64.889 63.200 -0.106 0.000 1.122 117 S HN 0.701 nan 8.310 nan 0.000 0.466 118 Y N -1.414 118.902 120.300 0.026 0.000 2.638 118 Y HA 0.830 5.380 4.550 0.000 0.000 0.335 118 Y C -0.301 175.611 175.900 0.019 0.000 1.155 118 Y CA -0.909 57.203 58.100 0.020 0.000 1.046 118 Y CB 0.890 39.301 38.460 -0.082 0.000 1.303 118 Y HN 0.866 nan 8.280 nan 0.000 0.460 119 S N 0.333 116.129 115.700 0.161 0.000 2.580 119 S HA 0.514 4.984 4.470 0.000 0.000 0.274 119 S C -0.009 174.573 174.600 -0.030 0.000 1.329 119 S CA 0.072 58.189 58.200 -0.139 0.000 1.036 119 S CB 0.655 63.780 63.200 -0.126 0.000 0.919 119 S HN 1.419 nan 8.310 nan 0.000 0.515 120 V N 1.059 120.952 119.914 -0.036 0.000 2.925 120 V HA 0.725 4.845 4.120 0.000 0.000 0.361 120 V C 0.661 177.067 176.094 0.521 0.000 1.361 120 V CA 0.117 62.498 62.300 0.135 0.000 1.184 120 V CB -0.824 31.051 31.823 0.087 0.000 1.245 120 V HN 1.443 nan 8.190 nan 0.000 0.575 121 G N 0.950 110.015 108.800 0.441 0.000 2.685 121 G HA2 0.138 4.098 3.960 0.000 0.000 0.387 121 G HA3 0.138 4.098 3.960 0.000 0.000 0.387 121 G C -0.661 174.552 174.900 0.522 0.000 1.324 121 G CA 0.039 45.432 45.100 0.488 0.000 0.878 121 G HN 1.649 nan 8.290 nan 0.000 0.527 122 E N -0.792 119.716 120.200 0.513 0.000 2.396 122 E HA 0.594 4.944 4.350 0.000 0.000 0.280 122 E C -0.712 176.145 176.600 0.428 0.000 1.065 122 E CA -0.246 56.429 56.400 0.458 0.000 0.831 122 E CB 1.552 31.372 29.700 0.201 0.000 1.272 122 E HN 0.763 nan 8.360 nan 0.000 0.443 123 D N 1.040 121.665 120.400 0.375 0.000 2.535 123 D HA 0.326 4.966 4.640 0.000 0.000 0.240 123 D C 1.334 177.742 176.300 0.179 0.000 1.200 123 D CA 0.089 54.273 54.000 0.307 0.000 1.088 123 D CB -0.598 40.432 40.800 0.384 0.000 1.197 123 D HN 0.526 nan 8.370 nan 0.000 0.620 124 G N -1.215 107.679 108.800 0.155 0.000 2.422 124 G HA2 -0.191 3.769 3.960 0.000 0.000 0.218 124 G HA3 -0.191 3.769 3.960 0.000 0.000 0.218 124 G C 1.298 176.230 174.900 0.054 0.000 1.140 124 G CA 1.093 46.251 45.100 0.096 0.000 0.775 124 G HN 0.596 nan 8.290 nan 0.000 0.545 125 R N -1.462 119.063 120.500 0.043 0.000 2.517 125 R HA 0.316 4.656 4.340 0.000 0.000 0.265 125 R C 0.021 176.217 176.300 -0.174 0.000 0.921 125 R CA -0.371 55.691 56.100 -0.065 0.000 1.054 125 R CB 0.148 30.382 30.300 -0.110 0.000 1.340 125 R HN 0.359 nan 8.270 nan 0.000 0.551 126 H N 0.799 119.703 119.070 -0.277 0.000 2.630 126 H HA 0.575 5.131 4.556 0.000 0.000 0.343 126 H C -0.919 174.094 175.328 -0.526 0.000 1.232 126 H CA -0.524 55.184 56.048 -0.566 0.000 1.294 126 H CB 1.433 30.405 29.762 -1.318 0.000 1.746 126 H HN -0.147 nan 8.280 nan 0.000 0.593 127 K N 0.826 120.975 120.400 -0.418 0.000 2.535 127 K HA 0.201 4.521 4.320 0.000 0.000 0.251 127 K C -1.542 174.923 176.600 -0.226 0.000 0.942 127 K CA -0.690 55.496 56.287 -0.168 0.000 0.798 127 K CB 2.176 34.703 32.500 0.045 0.000 1.267 127 K HN 0.430 nan 8.250 nan 0.000 0.434 128 W N 1.701 123.005 121.300 0.007 0.000 2.666 128 W HA 0.359 5.019 4.660 -0.000 0.000 0.334 128 W C -0.203 176.157 176.519 -0.264 0.000 1.051 128 W CA -0.461 56.828 57.345 -0.093 0.000 1.224 128 W CB 1.880 31.192 29.460 -0.247 0.000 1.405 128 W HN 0.636 nan 8.180 nan 0.000 0.513 129 H N 0.120 119.200 119.070 0.018 0.000 2.894 129 H HA 0.255 4.811 4.556 0.000 0.000 0.367 129 H C -1.010 174.145 175.328 -0.289 0.000 1.144 129 H CA -0.697 55.270 56.048 -0.135 0.000 1.180 129 H CB 2.324 32.017 29.762 -0.116 0.000 1.758 129 H HN 0.209 nan 8.280 nan 0.000 0.541 130 E N 1.491 121.408 120.200 -0.471 0.000 2.175 130 E HA 0.462 4.812 4.350 0.000 0.000 0.278 130 E C -0.869 175.410 176.600 -0.535 0.000 0.969 130 E CA -0.757 55.308 56.400 -0.558 0.000 0.796 130 E CB 1.770 31.021 29.700 -0.749 0.000 1.104 130 E HN 0.191 nan 8.360 nan 0.000 0.395 131 V N 4.964 124.707 119.914 -0.285 0.000 2.435 131 V HA 0.358 4.478 4.120 0.000 0.000 0.290 131 V C -0.010 175.990 176.094 -0.155 0.000 1.030 131 V CA -0.699 61.482 62.300 -0.198 0.000 0.881 131 V CB 1.367 33.117 31.823 -0.122 0.000 0.983 131 V HN 0.598 nan 8.190 nan 0.000 0.445 132 I N 5.815 126.327 120.570 -0.096 0.000 2.315 132 I HA 0.405 4.575 4.170 0.000 0.000 0.291 132 I C -0.667 175.403 176.117 -0.078 0.000 1.006 132 I CA -0.128 61.148 61.300 -0.040 0.000 1.265 132 I CB 1.023 39.058 38.000 0.058 0.000 1.387 132 I HN 0.372 nan 8.210 nan 0.000 0.475 133 L N 7.294 128.436 121.223 -0.135 0.000 2.319 133 L HA 0.617 4.957 4.340 0.000 0.000 0.267 133 L C -0.496 176.277 176.870 -0.161 0.000 1.011 133 L CA -0.608 54.134 54.840 -0.164 0.000 0.818 133 L CB 1.779 43.684 42.059 -0.256 0.000 1.316 133 L HN 0.320 nan 8.230 nan 0.000 0.432 134 I N 0.577 121.055 120.570 -0.154 0.000 2.582 134 I HA 0.246 4.416 4.170 0.000 0.000 0.292 134 I C -0.873 175.166 176.117 -0.131 0.000 1.066 134 I CA -0.499 60.703 61.300 -0.163 0.000 1.053 134 I CB 1.875 39.745 38.000 -0.215 0.000 1.241 134 I HN 0.551 nan 8.210 nan 0.000 0.421 135 D N 8.404 128.738 120.400 -0.110 0.000 2.422 135 D HA 0.231 4.871 4.640 0.000 0.000 0.227 135 D C -1.563 174.709 176.300 -0.046 0.000 1.190 135 D CA -1.925 52.045 54.000 -0.048 0.000 0.905 135 D CB 1.418 42.214 40.800 -0.007 0.000 1.034 135 D HN 0.228 nan 8.370 nan 0.000 0.507 136 P HA -0.030 nan 4.420 nan 0.000 0.239 136 P C 0.112 177.393 177.300 -0.032 0.000 1.184 136 P CA 0.546 63.601 63.100 -0.074 0.000 0.760 136 P CB 0.632 32.287 31.700 -0.075 0.000 0.884 137 D N -2.428 117.973 120.400 0.000 0.000 2.417 137 D HA -0.008 4.632 4.640 0.000 0.000 0.207 137 D C 0.535 176.838 176.300 0.004 0.000 1.075 137 D CA 0.131 54.132 54.000 0.002 0.000 0.851 137 D CB -0.021 40.781 40.800 0.004 0.000 0.976 137 D HN 0.282 nan 8.370 nan 0.000 0.505 138 H N 2.817 121.859 119.070 -0.047 0.000 2.742 138 H HA 0.151 4.707 4.556 0.000 0.000 0.302 138 H C -2.186 173.112 175.328 -0.049 0.000 1.069 138 H CA -1.510 54.512 56.048 -0.044 0.000 1.446 138 H CB 1.281 31.012 29.762 -0.050 0.000 1.462 138 H HN -0.068 nan 8.280 nan 0.000 0.499 139 P HA 0.051 nan 4.420 nan 0.000 0.271 139 P C 0.337 177.747 177.300 0.184 0.000 1.244 139 P CA 1.298 64.400 63.100 0.004 0.000 0.793 139 P CB 1.059 32.716 31.700 -0.072 0.000 0.984 140 A N -0.081 122.797 122.820 0.096 0.000 3.558 140 A HA -0.215 4.105 4.320 0.000 0.000 0.227 140 A C 1.415 179.008 177.584 0.015 0.000 0.781 140 A CA 1.171 53.257 52.037 0.082 0.000 1.717 140 A CB -2.721 16.375 19.000 0.160 0.000 0.951 140 A HN 0.445 nan 8.150 nan 0.000 0.682 141 I N -1.018 119.566 120.570 0.024 0.000 3.445 141 I HA 0.040 4.210 4.170 0.000 0.000 0.288 141 I C 2.089 178.172 176.117 -0.056 0.000 1.198 141 I CA 0.926 62.194 61.300 -0.054 0.000 1.417 141 I CB -0.122 37.830 38.000 -0.079 0.000 1.205 141 I HN 0.307 nan 8.210 nan 0.000 0.448 142 K N 0.489 120.875 120.400 -0.023 0.000 2.209 142 K HA -0.028 4.292 4.320 0.000 0.000 0.204 142 K C 1.617 178.205 176.600 -0.020 0.000 1.048 142 K CA 1.163 57.432 56.287 -0.030 0.000 0.940 142 K CB 0.012 32.501 32.500 -0.019 0.000 0.729 142 K HN 0.121 nan 8.250 nan 0.000 0.451 143 S N 0.510 116.204 115.700 -0.011 0.000 2.540 143 S HA 0.004 4.474 4.470 0.000 0.000 0.218 143 S C -0.044 174.551 174.600 -0.008 0.000 0.977 143 S CA -0.237 57.959 58.200 -0.005 0.000 0.918 143 S CB 0.168 63.369 63.200 0.001 0.000 0.806 143 S HN 0.223 nan 8.310 nan 0.000 0.496 144 D N 2.087 122.474 120.400 -0.021 0.000 2.316 144 D HA 0.085 4.725 4.640 0.000 0.000 0.245 144 D C -0.088 176.210 176.300 -0.002 0.000 1.171 144 D CA -0.146 53.841 54.000 -0.021 0.000 0.856 144 D CB 0.797 41.569 40.800 -0.048 0.000 1.090 144 D HN -0.032 nan 8.370 nan 0.000 0.476 145 D N 2.713 123.123 120.400 0.017 0.000 2.392 145 D HA -0.089 4.551 4.640 0.000 0.000 0.228 145 D C 0.944 177.290 176.300 0.077 0.000 1.003 145 D CA 0.784 54.810 54.000 0.043 0.000 0.917 145 D CB 0.540 41.361 40.800 0.034 0.000 0.890 145 D HN 0.631 nan 8.370 nan 0.000 0.532 146 Q N -0.863 118.981 119.800 0.072 0.000 2.280 146 Q HA 0.235 4.575 4.340 0.000 0.000 0.228 146 Q C 1.643 177.769 176.000 0.209 0.000 0.857 146 Q CA 0.101 55.982 55.803 0.130 0.000 0.939 146 Q CB 1.269 30.052 28.738 0.076 0.000 1.114 146 Q HN 0.208 nan 8.270 nan 0.000 0.514 147 L N -0.328 120.915 121.223 0.034 0.000 2.948 147 L HA 0.106 4.446 4.340 0.000 0.000 0.259 147 L C 2.027 178.610 176.870 -0.478 0.000 1.136 147 L CA 0.360 55.054 54.840 -0.243 0.000 0.959 147 L CB 0.331 42.254 42.059 -0.227 0.000 1.370 147 L HN 0.083 nan 8.230 nan 0.000 0.552 148 S N 1.024 116.614 115.700 -0.183 0.000 2.423 148 S HA -0.238 4.232 4.470 0.000 0.000 0.238 148 S C 1.799 176.297 174.600 -0.170 0.000 1.028 148 S CA 1.390 59.499 58.200 -0.153 0.000 1.000 148 S CB -0.840 62.343 63.200 -0.029 0.000 0.797 148 S HN 0.682 nan 8.310 nan 0.000 0.487 149 W N 1.205 122.481 121.300 -0.041 0.000 2.350 149 W HA 0.013 4.673 4.660 0.000 0.000 0.289 149 W C 1.770 178.234 176.519 -0.091 0.000 1.215 149 W CA 0.400 57.721 57.345 -0.040 0.000 1.236 149 W CB -0.935 28.496 29.460 -0.048 0.000 1.130 149 W HN 0.357 nan 8.180 nan 0.000 0.541 150 I N 1.716 121.549 120.570 -1.229 0.000 3.176 150 I HA -0.173 3.997 4.170 0.000 0.000 0.275 150 I C 1.883 177.747 176.117 -0.422 0.000 1.298 150 I CA 0.848 61.454 61.300 -1.157 0.000 1.445 150 I CB -0.024 37.043 38.000 -1.556 0.000 1.075 150 I HN -0.164 nan 8.210 nan 0.000 0.482 151 S N 0.611 116.153 115.700 -0.265 0.000 2.496 151 S HA 0.121 4.591 4.470 0.000 0.000 0.224 151 S C 0.708 175.306 174.600 -0.003 0.000 0.996 151 S CA -0.107 58.025 58.200 -0.113 0.000 0.927 151 S CB -0.084 63.060 63.200 -0.092 0.000 0.774 151 S HN 0.311 nan 8.310 nan 0.000 0.524 152 R N 1.730 122.270 120.500 0.066 0.000 2.640 152 R HA 0.078 4.418 4.340 0.000 0.000 0.270 152 R C 1.251 177.626 176.300 0.126 0.000 1.024 152 R CA 0.229 56.404 56.100 0.125 0.000 1.085 152 R CB -0.519 29.909 30.300 0.213 0.000 0.963 152 R HN 0.089 nan 8.270 nan 0.000 0.426 153 T N 2.550 117.154 114.554 0.083 0.000 2.759 153 T HA -0.140 4.210 4.350 0.000 0.000 0.269 153 T C 1.628 176.368 174.700 0.067 0.000 1.042 153 T CA 1.404 63.542 62.100 0.065 0.000 1.140 153 T CB -0.037 68.857 68.868 0.042 0.000 0.864 153 T HN 0.474 nan 8.240 nan 0.000 0.455 154 R N 0.243 120.777 120.500 0.056 0.000 2.355 154 R HA -0.046 4.294 4.340 0.000 0.000 0.219 154 R C 1.453 177.702 176.300 -0.085 0.000 1.107 154 R CA 0.748 56.840 56.100 -0.014 0.000 1.021 154 R CB -0.130 30.145 30.300 -0.042 0.000 0.852 154 R HN 0.473 nan 8.270 nan 0.000 0.475 155 H N -0.001 119.118 119.070 0.082 0.000 2.542 155 H HA 0.187 4.743 4.556 0.000 0.000 0.283 155 H C -0.064 175.307 175.328 0.072 0.000 1.059 155 H CA -0.141 55.964 56.048 0.096 0.000 1.162 155 H CB 0.371 30.208 29.762 0.125 0.000 1.539 155 H HN -0.006 nan 8.280 nan 0.000 0.543 156 R N 1.067 121.649 120.500 0.137 0.000 2.484 156 R HA 0.020 4.360 4.340 0.000 0.000 0.293 156 R C 0.510 176.897 176.300 0.146 0.000 1.023 156 R CA -0.035 56.137 56.100 0.120 0.000 1.037 156 R CB 0.432 30.782 30.300 0.084 0.000 0.951 156 R HN 0.264 nan 8.270 nan 0.000 0.418 157 L N 2.700 124.034 121.223 0.184 0.000 3.597 157 L HA -0.336 4.004 4.340 0.000 0.000 0.440 157 L C 1.436 178.420 176.870 0.190 0.000 1.277 157 L CA 0.388 55.398 54.840 0.283 0.000 0.852 157 L CB -1.331 40.971 42.059 0.406 0.000 1.708 157 L HN 0.774 nan 8.230 nan 0.000 0.885 158 R N -0.242 120.337 120.500 0.133 0.000 2.112 158 R HA -0.236 4.104 4.340 0.000 0.000 0.242 158 R C 2.132 178.431 176.300 -0.001 0.000 1.137 158 R CA 2.166 58.338 56.100 0.121 0.000 0.944 158 R CB -0.909 29.517 30.300 0.211 0.000 0.857 158 R HN 0.747 nan 8.270 nan 0.000 0.435 159 T N 0.221 114.674 114.554 -0.168 0.000 2.665 159 T HA -0.179 4.171 4.350 0.000 0.000 0.268 159 T C 1.798 176.323 174.700 -0.291 0.000 1.035 159 T CA 1.546 63.456 62.100 -0.317 0.000 1.151 159 T CB -0.746 67.763 68.868 -0.598 0.000 0.862 159 T HN 0.217 nan 8.240 nan 0.000 0.438 160 F N 1.868 121.836 119.950 0.030 0.000 2.494 160 F HA 0.117 4.644 4.527 0.000 0.000 0.298 160 F C 2.580 178.390 175.800 0.016 0.000 1.106 160 F CA 0.482 58.493 58.000 0.019 0.000 1.452 160 F CB -0.415 38.596 39.000 0.017 0.000 1.085 160 F HN 0.051 nan 8.300 nan 0.000 0.569 161 R N -0.339 120.237 120.500 0.127 0.000 2.472 161 R HA 0.256 4.596 4.340 0.000 0.000 0.279 161 R C 1.347 177.673 176.300 0.043 0.000 0.953 161 R CA 0.489 56.640 56.100 0.085 0.000 1.088 161 R CB 0.580 30.925 30.300 0.075 0.000 1.197 161 R HN 0.247 nan 8.270 nan 0.000 0.536 162 G N 1.535 110.348 108.800 0.022 0.000 2.153 162 G HA2 -0.263 3.697 3.960 0.000 0.000 0.252 162 G HA3 -0.263 3.697 3.960 0.000 0.000 0.252 162 G C 0.571 175.479 174.900 0.014 0.000 0.994 162 G CA 0.021 45.126 45.100 0.007 0.000 0.698 162 G HN 0.291 nan 8.290 nan 0.000 0.521 163 L N 0.363 121.605 121.223 0.031 0.000 2.627 163 L HA 0.152 4.492 4.340 0.000 0.000 0.233 163 L C 1.835 178.748 176.870 0.071 0.000 1.144 163 L CA 0.502 55.376 54.840 0.058 0.000 0.892 163 L CB -0.349 41.768 42.059 0.096 0.000 1.039 163 L HN 0.286 nan 8.230 nan 0.000 0.442 164 T N -0.690 113.885 114.554 0.035 0.000 2.732 164 T HA 0.079 4.429 4.350 0.000 0.000 0.287 164 T C 1.485 176.197 174.700 0.020 0.000 0.993 164 T CA 0.351 62.469 62.100 0.030 0.000 0.966 164 T CB 1.351 70.211 68.868 -0.014 0.000 1.047 164 T HN 0.371 nan 8.240 nan 0.000 0.527 165 S N 1.397 117.109 115.700 0.020 0.000 2.398 165 S HA -0.169 4.301 4.470 0.000 0.000 0.220 165 S C 2.332 176.936 174.600 0.007 0.000 1.038 165 S CA 1.215 59.425 58.200 0.016 0.000 1.080 165 S CB -1.236 61.979 63.200 0.026 0.000 1.039 165 S HN 0.801 nan 8.310 nan 0.000 0.419 166 A N 1.975 124.795 122.820 0.000 0.000 2.019 166 A HA 0.217 4.537 4.320 0.000 0.000 0.219 166 A C 2.315 179.891 177.584 -0.012 0.000 1.164 166 A CA 1.613 53.646 52.037 -0.007 0.000 0.644 166 A CB -1.784 17.201 19.000 -0.024 0.000 0.805 166 A HN 0.713 nan 8.150 nan 0.000 0.449 167 G N -0.118 108.674 108.800 -0.015 0.000 2.511 167 G HA2 -0.269 3.691 3.960 0.000 0.000 0.216 167 G HA3 -0.269 3.691 3.960 0.000 0.000 0.216 167 G C 1.735 176.633 174.900 -0.003 0.000 1.218 167 G CA 1.008 46.100 45.100 -0.012 0.000 0.788 167 G HN 0.555 nan 8.290 nan 0.000 0.560 168 R N -0.016 120.485 120.500 0.001 0.000 2.120 168 R HA 0.025 4.365 4.340 0.000 0.000 0.234 168 R C 2.863 179.163 176.300 0.001 0.000 1.123 168 R CA 1.137 57.237 56.100 0.001 0.000 0.975 168 R CB -0.188 30.112 30.300 -0.000 0.000 0.866 168 R HN 0.313 nan 8.270 nan 0.000 0.446 169 R N -0.381 120.120 120.500 0.002 0.000 2.062 169 R HA -0.101 4.239 4.340 0.000 0.000 0.229 169 R C 2.536 178.839 176.300 0.004 0.000 1.128 169 R CA 1.385 57.488 56.100 0.005 0.000 0.960 169 R CB -0.733 29.572 30.300 0.009 0.000 0.855 169 R HN 0.297 nan 8.270 nan 0.000 0.432 170 C N 1.217 120.519 119.300 0.002 0.000 2.419 170 C HA 0.003 4.463 4.460 0.000 0.000 0.281 170 C C 2.157 177.148 174.990 0.002 0.000 1.336 170 C CA 0.521 59.540 59.018 0.001 0.000 1.770 170 C CB -0.832 26.906 27.740 -0.005 0.000 1.929 170 C HN 0.329 nan 8.230 nan 0.000 0.509 171 R N 0.102 120.603 120.500 0.002 0.000 2.319 171 R HA 0.155 4.495 4.340 0.000 0.000 0.204 171 R C 1.648 177.950 176.300 0.002 0.000 0.954 171 R CA 0.717 56.819 56.100 0.002 0.000 1.066 171 R CB -0.357 29.944 30.300 0.003 0.000 0.991 171 R HN 0.700 nan 8.270 nan 0.000 0.486 172 G N 1.127 109.928 108.800 0.003 0.000 2.160 172 G HA2 -0.262 3.698 3.960 0.000 0.000 0.251 172 G HA3 -0.262 3.698 3.960 0.000 0.000 0.251 172 G C 0.491 175.391 174.900 0.001 0.000 1.008 172 G CA -0.020 45.082 45.100 0.003 0.000 0.724 172 G HN 0.334 nan 8.290 nan 0.000 0.514 173 L N -0.810 120.413 121.223 -0.000 0.000 2.592 173 L HA 0.237 4.577 4.340 0.000 0.000 0.227 173 L C 2.770 179.638 176.870 -0.003 0.000 1.127 173 L CA 0.042 54.880 54.840 -0.002 0.000 0.884 173 L CB -0.199 41.858 42.059 -0.004 0.000 1.065 173 L HN 0.231 nan 8.230 nan 0.000 0.457 174 R N 0.663 121.162 120.500 -0.001 0.000 2.082 174 R HA -0.075 4.265 4.340 0.000 0.000 0.234 174 R C 1.256 177.554 176.300 -0.003 0.000 1.136 174 R CA 1.163 57.263 56.100 -0.001 0.000 0.935 174 R CB -0.629 29.672 30.300 0.002 0.000 0.842 174 R HN 0.361 nan 8.270 nan 0.000 0.430 175 G N 0.061 108.860 108.800 -0.001 0.000 2.442 175 G HA2 -0.005 3.955 3.960 0.000 0.000 0.249 175 G HA3 -0.005 3.955 3.960 0.000 0.000 0.249 175 G C 0.025 174.923 174.900 -0.003 0.000 1.263 175 G CA -0.371 44.728 45.100 -0.002 0.000 0.846 175 G HN 0.347 nan 8.290 nan 0.000 0.555 176 Q N 1.135 120.932 119.800 -0.004 0.000 2.319 176 Q HA 0.176 4.516 4.340 0.000 0.000 0.209 176 Q C 1.497 177.494 176.000 -0.004 0.000 0.884 176 Q CA 0.308 56.108 55.803 -0.005 0.000 0.938 176 Q CB 0.986 29.720 28.738 -0.007 0.000 1.098 176 Q HN 0.642 nan 8.270 nan 0.000 0.517 177 G N 0.745 109.543 108.800 -0.003 0.000 3.341 177 G HA2 0.139 4.099 3.960 0.000 0.000 0.177 177 G HA3 0.139 4.099 3.960 0.000 0.000 0.177 177 G C -0.723 174.176 174.900 -0.001 0.000 1.236 177 G CA -0.554 44.545 45.100 -0.002 0.000 0.888 177 G HN -0.039 nan 8.290 nan 0.000 0.644 178 K N 0.578 120.978 120.400 -0.001 0.000 2.530 178 K HA 0.281 4.601 4.320 0.000 0.000 0.280 178 K C 1.099 177.699 176.600 0.000 0.000 1.004 178 K CA 1.320 57.607 56.287 -0.000 0.000 1.071 178 K CB -0.021 32.479 32.500 0.000 0.000 0.876 178 K HN 1.191 nan 8.250 nan 0.000 0.487 179 G N 1.884 110.684 108.800 0.000 0.000 2.232 179 G HA2 -0.287 3.673 3.960 0.000 0.000 0.226 179 G HA3 -0.287 3.673 3.960 0.000 0.000 0.226 179 G C 0.359 175.260 174.900 0.001 0.000 0.996 179 G CA 0.414 45.515 45.100 0.001 0.000 0.626 179 G HN 0.770 nan 8.290 nan 0.000 0.509 180 S N 0.186 115.886 115.700 -0.000 0.000 2.561 180 S HA 0.459 4.929 4.470 0.000 0.000 0.245 180 S C 1.214 175.813 174.600 -0.001 0.000 1.001 180 S CA 0.798 58.997 58.200 -0.001 0.000 1.002 180 S CB 0.705 63.904 63.200 -0.001 0.000 0.805 180 S HN 0.357 nan 8.310 nan 0.000 0.458 181 E N 2.596 122.796 120.200 -0.001 0.000 2.077 181 E HA -0.046 4.304 4.350 0.000 0.000 0.193 181 E C 1.559 178.159 176.600 -0.001 0.000 0.989 181 E CA 1.092 57.492 56.400 -0.001 0.000 0.800 181 E CB -0.025 29.675 29.700 -0.001 0.000 0.746 181 E HN 0.483 nan 8.360 nan 0.000 0.452 182 K N -0.001 120.399 120.400 -0.000 0.000 2.374 182 K HA 0.175 4.495 4.320 0.000 0.000 0.196 182 K C 1.346 177.946 176.600 0.000 0.000 1.023 182 K CA 0.119 56.406 56.287 -0.000 0.000 1.103 182 K CB 0.973 33.473 32.500 0.000 0.000 0.848 182 K HN 0.035 nan 8.250 nan 0.000 0.528 183 V N 0.772 120.686 119.914 -0.000 0.000 2.484 183 V HA 0.030 4.150 4.120 0.000 0.000 0.236 183 V C 1.119 177.212 176.094 -0.001 0.000 1.062 183 V CA 0.482 62.782 62.300 -0.000 0.000 1.081 183 V CB 0.062 31.885 31.823 0.000 0.000 0.751 183 V HN 0.206 nan 8.190 nan 0.000 0.484 184 R N 1.772 122.271 120.500 -0.002 0.000 2.459 184 R HA 0.210 4.550 4.340 0.000 0.000 0.281 184 R C -1.724 174.574 176.300 -0.003 0.000 1.050 184 R CA -1.255 54.843 56.100 -0.003 0.000 1.055 184 R CB 1.381 31.678 30.300 -0.004 0.000 1.045 184 R HN 0.156 nan 8.270 nan 0.000 0.495 185 P HA 0.023 nan 4.420 nan 0.000 0.235 185 P C -0.682 176.616 177.300 -0.003 0.000 1.177 185 P CA 0.469 63.566 63.100 -0.004 0.000 0.785 185 P CB 0.514 32.211 31.700 -0.005 0.000 0.885 186 S N -2.029 113.670 115.700 -0.002 0.000 2.547 186 S HA 0.334 4.804 4.470 0.000 0.000 0.270 186 S C 0.562 175.163 174.600 0.001 0.000 1.150 186 S CA -0.830 57.370 58.200 0.000 0.000 0.850 186 S CB 0.675 63.876 63.200 0.000 0.000 1.118 186 S HN -0.152 nan 8.310 nan 0.000 0.461 187 L N 1.205 122.430 121.223 0.003 0.000 2.005 187 L HA 0.036 4.376 4.340 0.000 0.000 0.207 187 L C 3.007 179.879 176.870 0.003 0.000 1.072 187 L CA 1.507 56.349 54.840 0.003 0.000 0.744 187 L CB -0.445 41.616 42.059 0.005 0.000 0.895 187 L HN 0.856 nan 8.230 nan 0.000 0.433 188 R N -0.174 120.328 120.500 0.004 0.000 2.091 188 R HA -0.183 4.157 4.340 0.000 0.000 0.238 188 R C 2.283 178.584 176.300 0.002 0.000 1.136 188 R CA 1.645 57.747 56.100 0.004 0.000 0.959 188 R CB -0.336 29.967 30.300 0.005 0.000 0.856 188 R HN 0.226 nan 8.270 nan 0.000 0.437 189 V N 1.600 121.515 119.914 0.001 0.000 2.626 189 V HA -0.137 3.983 4.120 0.000 0.000 0.252 189 V C 0.844 176.938 176.094 -0.000 0.000 1.067 189 V CA 1.664 63.965 62.300 0.000 0.000 1.081 189 V CB -0.356 31.467 31.823 -0.001 0.000 0.686 189 V HN 0.393 nan 8.190 nan 0.000 0.468 190 N N 0.345 119.045 118.700 0.000 0.000 2.313 190 N HA 0.151 4.891 4.740 0.000 0.000 0.207 190 N C 1.345 176.855 175.510 0.000 0.000 1.141 190 N CA 0.886 53.936 53.050 -0.000 0.000 0.830 190 N CB 0.545 39.032 38.487 0.000 0.000 1.008 190 N HN 0.647 nan 8.380 nan 0.000 0.481 191 G N 0.911 109.711 108.800 0.000 0.000 2.162 191 G HA2 -0.300 3.660 3.960 0.000 0.000 0.260 191 G HA3 -0.300 3.660 3.960 0.000 0.000 0.260 191 G C 0.432 175.332 174.900 0.001 0.000 0.976 191 G CA 0.373 45.473 45.100 0.000 0.000 0.655 191 G HN 0.841 nan 8.290 nan 0.000 0.533 192 A N -1.640 121.180 122.820 0.001 0.000 2.815 192 A HA -0.095 4.225 4.320 0.000 0.000 0.292 192 A C 0.978 178.563 177.584 0.002 0.000 1.457 192 A CA 2.183 54.221 52.037 0.002 0.000 0.735 192 A CB -1.792 17.210 19.000 0.003 0.000 1.056 192 A HN 1.206 nan 8.150 nan 0.000 0.474 193 K N -0.842 119.559 120.400 0.001 0.000 2.455 193 K HA 0.530 4.850 4.320 0.000 0.000 0.206 193 K C 0.606 177.207 176.600 0.001 0.000 1.027 193 K CA 0.678 56.965 56.287 0.001 0.000 1.113 193 K CB 0.854 33.354 32.500 0.000 0.000 0.850 193 K HN 1.030 nan 8.250 nan 0.000 0.503 194 A N 0.000 122.821 122.820 0.002 0.000 2.254 194 A HA 0.000 4.320 4.320 0.000 0.000 0.244 194 A CA 0.000 52.038 52.037 0.002 0.000 0.836 194 A CB 0.000 19.001 19.000 0.002 0.000 0.831 194 A HN 0.000 nan 8.150 nan 0.000 0.486