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 1jj2_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 0.000 177.619 177.584 0.058 0.000 1.274 1 A CA 0.000 52.063 52.037 0.043 0.000 0.836 1 A CB 0.000 19.027 19.000 0.044 0.000 0.831 2 R N 0.858 121.403 120.500 0.075 0.000 2.585 2 R HA 0.327 4.667 4.340 0.000 0.000 0.275 2 R C 0.771 177.159 176.300 0.146 0.000 1.018 2 R CA 0.817 56.972 56.100 0.092 0.000 1.072 2 R CB 0.351 30.704 30.300 0.088 0.000 0.953 2 R HN 0.895 nan 8.270 nan 0.000 0.419 3 S N 1.538 117.319 115.700 0.135 0.000 2.617 3 S HA 0.246 4.716 4.470 0.000 0.000 0.269 3 S C 1.225 175.927 174.600 0.170 0.000 1.292 3 S CA -0.360 57.916 58.200 0.126 0.000 1.010 3 S CB 1.819 65.136 63.200 0.196 0.000 0.944 3 S HN 0.675 nan 8.310 nan 0.000 0.536 4 A N 1.119 123.918 122.820 -0.035 0.000 1.933 4 A HA 0.008 4.328 4.320 0.000 0.000 0.218 4 A C 1.766 179.396 177.584 0.076 0.000 1.175 4 A CA 1.246 53.252 52.037 -0.051 0.000 0.628 4 A CB -1.384 17.433 19.000 -0.304 0.000 0.814 4 A HN 0.939 nan 8.150 nan 0.000 0.444 5 Y N 1.192 121.580 120.300 0.147 0.000 2.165 5 Y HA -0.264 4.286 4.550 0.000 0.000 0.286 5 Y C 3.066 179.028 175.900 0.105 0.000 1.155 5 Y CA 1.432 59.592 58.100 0.101 0.000 1.164 5 Y CB -0.432 38.059 38.460 0.051 0.000 0.978 5 Y HN 0.499 nan 8.280 nan 0.000 0.513 6 S N -0.535 115.305 115.700 0.233 0.000 2.440 6 S HA -0.263 4.207 4.470 0.000 0.000 0.238 6 S C 1.485 176.060 174.600 -0.040 0.000 1.010 6 S CA 1.347 59.579 58.200 0.054 0.000 0.972 6 S CB -0.936 62.230 63.200 -0.057 0.000 0.774 6 S HN 0.516 nan 8.310 nan 0.000 0.501 7 Y N 1.305 121.642 120.300 0.061 0.000 2.337 7 Y HA 0.306 4.856 4.550 0.000 0.000 0.293 7 Y C 2.174 178.124 175.900 0.084 0.000 1.123 7 Y CA 0.304 58.434 58.100 0.050 0.000 1.201 7 Y CB -0.374 38.098 38.460 0.021 0.000 1.011 7 Y HN 0.268 nan 8.280 nan 0.000 0.545 8 I N -0.455 120.270 120.570 0.258 0.000 2.353 8 I HA -0.246 3.924 4.170 0.000 0.000 0.248 8 I C 2.589 178.868 176.117 0.270 0.000 1.119 8 I CA 1.185 62.641 61.300 0.260 0.000 1.417 8 I CB -0.326 37.807 38.000 0.222 0.000 1.078 8 I HN 0.054 nan 8.210 nan 0.000 0.421 9 R N 1.106 121.708 120.500 0.170 0.000 2.073 9 R HA -0.232 4.108 4.340 0.000 0.000 0.234 9 R C 2.279 178.657 176.300 0.130 0.000 1.134 9 R CA 1.769 57.946 56.100 0.129 0.000 0.952 9 R CB -0.098 30.237 30.300 0.059 0.000 0.850 9 R HN 0.144 nan 8.270 nan 0.000 0.433 10 E N 0.208 120.447 120.200 0.064 0.000 2.085 10 E HA -0.142 4.208 4.350 0.000 0.000 0.194 10 E C 1.653 178.279 176.600 0.043 0.000 0.994 10 E CA 1.671 58.082 56.400 0.019 0.000 0.801 10 E CB -0.197 29.464 29.700 -0.065 0.000 0.743 10 E HN 0.464 nan 8.360 nan 0.000 0.453 11 A N -0.521 122.344 122.820 0.074 0.000 1.877 11 A HA -0.151 4.169 4.320 0.000 0.000 0.216 11 A C 1.915 179.452 177.584 -0.079 0.000 1.186 11 A CA 1.368 53.402 52.037 -0.006 0.000 0.620 11 A CB -1.159 17.842 19.000 0.002 0.000 0.822 11 A HN 0.481 nan 8.150 nan 0.000 0.443 12 W N 0.462 121.771 121.300 0.014 0.000 2.825 12 W HA 0.066 4.726 4.660 -0.000 0.000 0.243 12 W C 1.993 178.522 176.519 0.017 0.000 1.293 12 W CA 0.941 58.297 57.345 0.019 0.000 1.403 12 W CB 0.122 29.591 29.460 0.016 0.000 1.134 12 W HN 0.305 nan 8.180 nan 0.000 0.666 13 K N 0.178 120.665 120.400 0.146 0.000 2.097 13 K HA -0.042 4.278 4.320 0.000 0.000 0.205 13 K C 0.586 177.218 176.600 0.053 0.000 1.050 13 K CA 0.938 57.283 56.287 0.097 0.000 0.938 13 K CB -0.069 32.463 32.500 0.053 0.000 0.718 13 K HN 0.040 nan 8.250 nan 0.000 0.442 14 R N 0.884 121.381 120.500 -0.006 0.000 2.585 14 R HA 0.139 4.479 4.340 0.000 0.000 0.278 14 R C -2.253 173.973 176.300 -0.123 0.000 1.663 14 R CA -1.153 54.923 56.100 -0.040 0.000 1.592 14 R CB 1.022 31.299 30.300 -0.038 0.000 1.200 14 R HN 0.017 nan 8.270 nan 0.000 0.611 15 P HA -0.154 nan 4.420 nan 0.000 0.229 15 P C 0.122 177.287 177.300 -0.225 0.000 1.150 15 P CA 1.059 63.959 63.100 -0.333 0.000 0.765 15 P CB 0.329 31.857 31.700 -0.287 0.000 0.783 16 K N -0.635 119.690 120.400 -0.124 0.000 2.399 16 K HA 0.148 4.468 4.320 0.000 0.000 0.204 16 K C 0.480 177.024 176.600 -0.093 0.000 1.023 16 K CA -0.015 56.219 56.287 -0.088 0.000 1.127 16 K CB 0.615 33.093 32.500 -0.037 0.000 0.856 16 K HN 0.201 nan 8.250 nan 0.000 0.514 17 E N -0.007 120.125 120.200 -0.114 0.000 2.281 17 E HA 0.358 4.708 4.350 0.000 0.000 0.262 17 E C 0.602 177.130 176.600 -0.120 0.000 0.933 17 E CA -0.468 55.872 56.400 -0.100 0.000 0.809 17 E CB 1.388 31.042 29.700 -0.077 0.000 1.242 17 E HN 0.158 nan 8.360 nan 0.000 0.418 18 G N 1.349 110.089 108.800 -0.100 0.000 2.582 18 G HA2 -0.401 3.559 3.960 0.000 0.000 0.300 18 G HA3 -0.401 3.559 3.960 0.000 0.000 0.300 18 G C 0.833 175.659 174.900 -0.124 0.000 1.300 18 G CA 0.922 45.962 45.100 -0.099 0.000 0.959 18 G HN 0.582 nan 8.290 nan 0.000 0.548 19 Q N -0.777 118.956 119.800 -0.112 0.000 2.096 19 Q HA -0.053 4.287 4.340 0.000 0.000 0.204 19 Q C 2.793 178.692 176.000 -0.168 0.000 0.982 19 Q CA 1.548 57.276 55.803 -0.124 0.000 0.850 19 Q CB -0.041 28.646 28.738 -0.084 0.000 0.901 19 Q HN 0.603 nan 8.270 nan 0.000 0.422 20 I N 0.598 121.050 120.570 -0.196 0.000 2.264 20 I HA -0.291 3.879 4.170 0.000 0.000 0.248 20 I C 2.146 178.091 176.117 -0.286 0.000 1.111 20 I CA 1.045 62.175 61.300 -0.285 0.000 1.382 20 I CB -0.155 37.561 38.000 -0.473 0.000 1.060 20 I HN 0.159 nan 8.210 nan 0.000 0.418 21 A N 0.251 122.929 122.820 -0.237 0.000 1.908 21 A HA -0.318 4.002 4.320 0.000 0.000 0.218 21 A C 2.272 179.756 177.584 -0.167 0.000 1.181 21 A CA 2.178 54.103 52.037 -0.187 0.000 0.627 21 A CB -0.742 18.167 19.000 -0.152 0.000 0.818 21 A HN 0.638 nan 8.150 nan 0.000 0.445 22 E N -0.360 119.709 120.200 -0.218 0.000 2.152 22 E HA -0.090 4.260 4.350 0.000 0.000 0.192 22 E C 1.938 178.274 176.600 -0.440 0.000 0.983 22 E CA 0.657 56.875 56.400 -0.303 0.000 0.818 22 E CB -0.172 29.322 29.700 -0.343 0.000 0.758 22 E HN 0.637 nan 8.360 nan 0.000 0.467 23 L N 0.167 121.187 121.223 -0.338 0.000 1.994 23 L HA -0.226 4.114 4.340 0.000 0.000 0.208 23 L C 2.667 179.400 176.870 -0.229 0.000 1.071 23 L CA 0.885 55.563 54.840 -0.271 0.000 0.745 23 L CB -0.461 41.506 42.059 -0.152 0.000 0.892 23 L HN 0.319 nan 8.230 nan 0.000 0.431 24 M N -1.148 118.315 119.600 -0.228 0.000 2.073 24 M HA -0.290 4.190 4.480 0.000 0.000 0.258 24 M C 2.156 178.331 176.300 -0.209 0.000 1.070 24 M CA 1.883 57.021 55.300 -0.270 0.000 1.103 24 M CB -1.514 30.974 32.600 -0.187 0.000 1.321 24 M HN 0.427 nan 8.290 nan 0.000 0.405 25 W N 0.745 121.896 121.300 -0.248 0.000 2.350 25 W HA -0.210 4.450 4.660 -0.000 0.000 0.289 25 W C 2.284 178.754 176.519 -0.081 0.000 1.215 25 W CA 2.013 59.269 57.345 -0.149 0.000 1.236 25 W CB -0.457 28.934 29.460 -0.114 0.000 1.130 25 W HN 0.407 nan 8.180 nan 0.000 0.541 26 H N -1.086 117.968 119.070 -0.027 0.000 2.268 26 H HA -0.032 4.524 4.556 0.000 0.000 0.304 26 H C 2.434 177.526 175.328 -0.393 0.000 1.064 26 H CA 1.267 57.215 56.048 -0.167 0.000 1.316 26 H CB -0.193 29.541 29.762 -0.046 0.000 1.386 26 H HN -0.034 nan 8.280 nan 0.000 0.496 27 R N 0.562 120.854 120.500 -0.347 0.000 2.094 27 R HA -0.181 4.159 4.340 0.000 0.000 0.239 27 R C 2.486 178.102 176.300 -1.139 0.000 1.137 27 R CA 1.881 57.507 56.100 -0.789 0.000 0.943 27 R CB -0.253 29.361 30.300 -1.143 0.000 0.850 27 R HN 0.336 nan 8.270 nan 0.000 0.433 28 M N 0.514 119.461 119.600 -1.089 0.000 2.195 28 M HA -0.268 4.212 4.480 0.000 0.000 0.260 28 M C 2.213 178.249 176.300 -0.439 0.000 1.066 28 M CA 1.690 56.477 55.300 -0.856 0.000 1.089 28 M CB -0.347 31.938 32.600 -0.525 0.000 1.377 28 M HN 0.259 nan 8.290 nan 0.000 0.411 29 Q N 0.132 119.679 119.800 -0.421 0.000 2.096 29 Q HA -0.201 4.139 4.340 0.000 0.000 0.204 29 Q C 1.778 177.676 176.000 -0.170 0.000 0.982 29 Q CA 1.532 57.163 55.803 -0.287 0.000 0.850 29 Q CB -0.133 28.390 28.738 -0.359 0.000 0.901 29 Q HN 0.631 nan 8.270 nan 0.000 0.422 30 E N -0.582 119.502 120.200 -0.192 0.000 2.112 30 E HA -0.134 4.216 4.350 0.000 0.000 0.190 30 E C 1.713 178.367 176.600 0.091 0.000 0.979 30 E CA 0.478 56.847 56.400 -0.052 0.000 0.814 30 E CB 0.008 29.681 29.700 -0.045 0.000 0.762 30 E HN 0.388 nan 8.360 nan 0.000 0.460 31 W N 1.527 122.698 121.300 -0.214 0.000 2.335 31 W HA -0.099 4.561 4.660 -0.000 0.000 0.311 31 W C 2.103 178.607 176.519 -0.024 0.000 1.213 31 W CA 0.719 57.920 57.345 -0.240 0.000 1.274 31 W CB -0.851 28.156 29.460 -0.754 0.000 1.148 31 W HN 0.027 nan 8.180 nan 0.000 0.498 32 R N 0.004 120.638 120.500 0.222 0.000 2.249 32 R HA -0.133 4.207 4.340 0.000 0.000 0.230 32 R C 1.381 177.788 176.300 0.178 0.000 1.121 32 R CA 1.223 57.447 56.100 0.207 0.000 0.997 32 R CB -0.395 30.000 30.300 0.158 0.000 0.867 32 R HN 0.144 nan 8.270 nan 0.000 0.465 33 N N 0.398 119.176 118.700 0.129 0.000 2.280 33 N HA 0.013 4.753 4.740 0.000 0.000 0.192 33 N C -0.193 175.380 175.510 0.105 0.000 1.109 33 N CA 0.371 53.481 53.050 0.099 0.000 0.855 33 N CB 0.479 39.000 38.487 0.056 0.000 0.974 33 N HN 0.355 nan 8.380 nan 0.000 0.482 34 E N 1.199 121.480 120.200 0.136 0.000 2.322 34 E HA 0.256 4.606 4.350 0.000 0.000 0.257 34 E C -1.873 174.799 176.600 0.120 0.000 1.155 34 E CA -1.526 54.942 56.400 0.114 0.000 0.936 34 E CB 0.449 30.213 29.700 0.107 0.000 1.130 34 E HN 0.102 nan 8.360 nan 0.000 0.465 35 P HA 0.076 nan 4.420 nan 0.000 0.297 35 P C -0.077 177.277 177.300 0.090 0.000 1.303 35 P CA -0.113 63.033 63.100 0.077 0.000 0.753 35 P CB 0.485 32.211 31.700 0.043 0.000 1.281 36 A N -0.319 122.539 122.820 0.065 0.000 1.898 36 A HA 0.044 4.364 4.320 0.000 0.000 0.216 36 A C 1.016 178.633 177.584 0.054 0.000 1.181 36 A CA 1.465 53.538 52.037 0.060 0.000 0.620 36 A CB -0.836 18.183 19.000 0.032 0.000 0.819 36 A HN 0.337 nan 8.150 nan 0.000 0.442 37 V N 0.247 120.182 119.914 0.035 0.000 2.409 37 V HA 0.452 4.572 4.120 0.000 0.000 0.290 37 V C -1.039 175.083 176.094 0.046 0.000 1.017 37 V CA -0.491 61.835 62.300 0.044 0.000 0.841 37 V CB 1.489 33.327 31.823 0.025 0.000 1.003 37 V HN 0.055 nan 8.190 nan 0.000 0.426 38 V N 5.806 125.749 119.914 0.049 0.000 2.407 38 V HA 0.470 4.590 4.120 0.000 0.000 0.291 38 V C 0.326 176.463 176.094 0.072 0.000 1.018 38 V CA -0.733 61.595 62.300 0.047 0.000 0.842 38 V CB 1.887 33.712 31.823 0.004 0.000 0.996 38 V HN 0.904 nan 8.190 nan 0.000 0.426 39 R N 6.112 126.697 120.500 0.142 0.000 2.489 39 R HA 0.445 4.785 4.340 0.000 0.000 0.287 39 R C -0.425 175.908 176.300 0.054 0.000 1.053 39 R CA -0.077 56.105 56.100 0.136 0.000 1.036 39 R CB 0.449 30.877 30.300 0.212 0.000 0.966 39 R HN 0.776 nan 8.270 nan 0.000 0.432 40 I N 0.496 121.075 120.570 0.016 0.000 2.569 40 I HA 0.319 4.489 4.170 0.000 0.000 0.296 40 I C 0.430 176.560 176.117 0.022 0.000 1.028 40 I CA -0.907 60.400 61.300 0.012 0.000 1.082 40 I CB 2.305 40.296 38.000 -0.015 0.000 1.264 40 I HN 0.676 nan 8.210 nan 0.000 0.429 41 E N 2.612 122.833 120.200 0.035 0.000 2.110 41 E HA -0.021 4.329 4.350 0.000 0.000 0.193 41 E C 0.089 176.724 176.600 0.058 0.000 0.988 41 E CA 1.091 57.519 56.400 0.045 0.000 0.804 41 E CB 0.375 30.102 29.700 0.046 0.000 0.745 41 E HN 0.461 nan 8.360 nan 0.000 0.458 42 R N 0.064 120.589 120.500 0.041 0.000 2.744 42 R HA 0.374 4.714 4.340 0.000 0.000 0.279 42 R C -2.704 173.576 176.300 -0.033 0.000 0.977 42 R CA -2.413 53.700 56.100 0.022 0.000 0.906 42 R CB 1.160 31.484 30.300 0.040 0.000 1.197 42 R HN -0.103 nan 8.270 nan 0.000 0.463 43 P HA 0.140 nan 4.420 nan 0.000 0.271 43 P C 0.385 177.657 177.300 -0.046 0.000 1.220 43 P CA 0.052 63.070 63.100 -0.137 0.000 0.768 43 P CB 0.669 32.133 31.700 -0.393 0.000 0.848 44 T N 2.221 116.798 114.554 0.037 0.000 2.867 44 T HA -0.084 4.266 4.350 0.000 0.000 0.268 44 T C 0.701 175.393 174.700 -0.013 0.000 1.057 44 T CA 1.275 63.427 62.100 0.087 0.000 1.136 44 T CB -0.195 68.789 68.868 0.193 0.000 0.874 44 T HN 0.363 nan 8.240 nan 0.000 0.466 45 R N 1.127 121.502 120.500 -0.209 0.000 2.587 45 R HA 0.384 4.724 4.340 0.000 0.000 0.283 45 R C 0.924 176.977 176.300 -0.410 0.000 1.472 45 R CA -0.227 55.608 56.100 -0.442 0.000 1.578 45 R CB 0.249 29.993 30.300 -0.927 0.000 1.130 45 R HN 0.193 nan 8.270 nan 0.000 0.602 46 L N 1.853 122.955 121.223 -0.202 0.000 2.051 46 L HA -0.311 4.029 4.340 0.000 0.000 0.214 46 L C 1.926 178.673 176.870 -0.204 0.000 1.076 46 L CA 2.161 56.895 54.840 -0.178 0.000 0.758 46 L CB -0.132 41.945 42.059 0.031 0.000 0.890 46 L HN 0.648 nan 8.230 nan 0.000 0.433 47 D N -1.008 119.314 120.400 -0.130 0.000 2.097 47 D HA -0.268 4.372 4.640 0.000 0.000 0.195 47 D C 2.109 178.255 176.300 -0.257 0.000 0.989 47 D CA 0.873 54.773 54.000 -0.166 0.000 0.827 47 D CB -0.490 40.301 40.800 -0.014 0.000 0.966 47 D HN 0.171 nan 8.370 nan 0.000 0.456 48 R N 1.099 121.374 120.500 -0.375 0.000 2.080 48 R HA -0.026 4.314 4.340 0.000 0.000 0.236 48 R C 2.482 178.533 176.300 -0.415 0.000 1.137 48 R CA 1.665 57.469 56.100 -0.494 0.000 0.943 48 R CB -1.183 28.535 30.300 -0.970 0.000 0.846 48 R HN 0.353 nan 8.270 nan 0.000 0.431 49 A N 1.003 123.542 122.820 -0.468 0.000 1.865 49 A HA -0.183 4.137 4.320 0.000 0.000 0.217 49 A C 2.295 179.872 177.584 -0.011 0.000 1.191 49 A CA 1.652 53.578 52.037 -0.184 0.000 0.623 49 A CB -0.472 18.308 19.000 -0.367 0.000 0.826 49 A HN 0.321 nan 8.150 nan 0.000 0.444 50 R N -0.797 119.666 120.500 -0.061 0.000 2.096 50 R HA -0.090 4.250 4.340 0.000 0.000 0.235 50 R C 2.564 178.832 176.300 -0.054 0.000 1.127 50 R CA 1.348 57.441 56.100 -0.011 0.000 0.968 50 R CB -0.421 29.773 30.300 -0.176 0.000 0.861 50 R HN 0.533 nan 8.270 nan 0.000 0.440 51 S N 0.704 116.342 115.700 -0.103 0.000 2.399 51 S HA -0.007 4.463 4.470 0.000 0.000 0.231 51 S C 1.738 176.323 174.600 -0.025 0.000 1.022 51 S CA 0.841 58.996 58.200 -0.075 0.000 0.983 51 S CB 0.045 63.188 63.200 -0.095 0.000 0.803 51 S HN 0.233 nan 8.310 nan 0.000 0.480 52 L N -0.281 120.942 121.223 -0.000 0.000 2.509 52 L HA 0.278 4.618 4.340 0.000 0.000 0.222 52 L C 1.790 178.706 176.870 0.077 0.000 1.123 52 L CA 0.699 55.568 54.840 0.048 0.000 0.856 52 L CB -0.100 42.012 42.059 0.089 0.000 0.985 52 L HN 0.583 nan 8.230 nan 0.000 0.456 53 G N -1.412 107.434 108.800 0.077 0.000 2.318 53 G HA2 -0.278 3.682 3.960 0.000 0.000 0.172 53 G HA3 -0.278 3.682 3.960 0.000 0.000 0.172 53 G C 0.062 175.008 174.900 0.076 0.000 1.002 53 G CA -0.492 44.657 45.100 0.082 0.000 0.697 53 G HN 0.167 nan 8.290 nan 0.000 0.483 54 Y N 2.326 122.613 120.300 -0.023 0.000 2.702 54 Y HA 0.501 5.051 4.550 -0.000 0.000 0.336 54 Y C 0.339 176.211 175.900 -0.047 0.000 1.235 54 Y CA 0.684 58.763 58.100 -0.035 0.000 1.492 54 Y CB 0.515 38.959 38.460 -0.026 0.000 1.308 54 Y HN 0.106 nan 8.280 nan 0.000 0.589 55 K N 4.280 124.160 120.400 -0.866 0.000 2.501 55 K HA 0.590 4.910 4.320 0.000 0.000 0.252 55 K C -1.323 174.745 176.600 -0.887 0.000 0.934 55 K CA -0.881 55.017 56.287 -0.648 0.000 0.797 55 K CB 1.875 34.184 32.500 -0.320 0.000 1.270 55 K HN 0.709 nan 8.250 nan 0.000 0.431 56 A N 3.697 126.213 122.820 -0.506 0.000 2.906 56 A HA 0.137 4.457 4.320 0.000 0.000 0.289 56 A C -0.205 177.253 177.584 -0.211 0.000 1.675 56 A CA 0.546 52.416 52.037 -0.279 0.000 1.372 56 A CB -0.439 18.535 19.000 -0.042 0.000 1.091 56 A HN 0.646 nan 8.150 nan 0.000 0.579 57 K N 1.130 121.374 120.400 -0.260 0.000 2.533 57 K HA 0.338 4.658 4.320 0.000 0.000 0.272 57 K C -0.741 175.727 176.600 -0.219 0.000 0.985 57 K CA -0.698 55.469 56.287 -0.200 0.000 0.876 57 K CB 1.233 33.613 32.500 -0.200 0.000 1.452 57 K HN 0.643 nan 8.250 nan 0.000 0.439 58 Q N 0.306 119.969 119.800 -0.230 0.000 2.337 58 Q HA 0.234 4.574 4.340 0.000 0.000 0.270 58 Q C 0.574 176.282 176.000 -0.486 0.000 1.002 58 Q CA 1.125 56.711 55.803 -0.361 0.000 0.888 58 Q CB 0.770 29.245 28.738 -0.438 0.000 1.222 58 Q HN 0.943 nan 8.270 nan 0.000 0.400 59 G N 2.326 110.855 108.800 -0.451 0.000 2.176 59 G HA2 -0.251 3.709 3.960 0.000 0.000 0.253 59 G HA3 -0.251 3.709 3.960 0.000 0.000 0.253 59 G C 0.044 174.807 174.900 -0.228 0.000 0.979 59 G CA -0.420 44.478 45.100 -0.337 0.000 0.641 59 G HN 0.555 nan 8.290 nan 0.000 0.530 60 I N 0.880 121.315 120.570 -0.225 0.000 2.339 60 I HA 0.583 4.753 4.170 0.000 0.000 0.290 60 I C -0.203 175.829 176.117 -0.142 0.000 0.994 60 I CA -0.940 60.243 61.300 -0.195 0.000 1.191 60 I CB 1.321 39.161 38.000 -0.266 0.000 1.343 60 I HN -0.060 nan 8.210 nan 0.000 0.458 61 I N 6.812 127.295 120.570 -0.144 0.000 2.646 61 I HA 0.488 4.658 4.170 0.000 0.000 0.299 61 I C -0.399 175.639 176.117 -0.132 0.000 1.036 61 I CA -0.663 60.536 61.300 -0.170 0.000 1.074 61 I CB 2.219 40.007 38.000 -0.353 0.000 1.258 61 I HN 0.107 nan 8.210 nan 0.000 0.430 62 V N 5.444 125.299 119.914 -0.098 0.000 2.735 62 V HA 0.780 4.900 4.120 0.000 0.000 0.310 62 V C -0.827 175.199 176.094 -0.112 0.000 1.061 62 V CA -0.711 61.539 62.300 -0.083 0.000 0.913 62 V CB 2.295 34.106 31.823 -0.021 0.000 1.005 62 V HN 0.441 nan 8.190 nan 0.000 0.428 63 V N 3.470 123.313 119.914 -0.117 0.000 2.851 63 V HA 0.536 4.656 4.120 0.000 0.000 0.307 63 V C -0.462 175.576 176.094 -0.093 0.000 1.129 63 V CA -0.852 61.417 62.300 -0.051 0.000 0.932 63 V CB 2.215 34.082 31.823 0.074 0.000 1.024 63 V HN 0.894 nan 8.190 nan 0.000 0.426 64 R N 2.482 122.916 120.500 -0.110 0.000 2.265 64 R HA 0.777 5.117 4.340 0.000 0.000 0.319 64 R C -1.565 174.704 176.300 -0.053 0.000 1.006 64 R CA -0.261 55.736 56.100 -0.173 0.000 0.880 64 R CB 1.611 31.681 30.300 -0.384 0.000 1.077 64 R HN 0.576 nan 8.270 nan 0.000 0.454 65 V N 3.434 123.352 119.914 0.008 0.000 2.555 65 V HA 0.580 4.700 4.120 0.000 0.000 0.302 65 V C -0.163 175.991 176.094 0.100 0.000 1.038 65 V CA -0.899 61.437 62.300 0.060 0.000 0.887 65 V CB 1.621 33.468 31.823 0.039 0.000 0.991 65 V HN 0.938 nan 8.190 nan 0.000 0.434 66 A N 6.081 128.947 122.820 0.077 0.000 2.305 66 A HA 0.897 5.217 4.320 0.000 0.000 0.322 66 A C -0.770 176.784 177.584 -0.050 0.000 1.187 66 A CA -0.435 51.565 52.037 -0.061 0.000 0.825 66 A CB 0.527 19.564 19.000 0.061 0.000 1.164 66 A HN 0.615 nan 8.150 nan 0.000 0.498 67 I N 2.812 123.315 120.570 -0.112 0.000 2.656 67 I HA 0.338 4.508 4.170 0.000 0.000 0.292 67 I C 0.094 176.130 176.117 -0.135 0.000 1.144 67 I CA -0.756 60.495 61.300 -0.080 0.000 1.038 67 I CB 1.792 39.772 38.000 -0.034 0.000 1.244 67 I HN 0.961 nan 8.210 nan 0.000 0.420 68 R N 4.992 125.408 120.500 -0.140 0.000 2.679 68 R HA 0.214 4.554 4.340 0.000 0.000 0.268 68 R C -0.678 175.558 176.300 -0.106 0.000 1.044 68 R CA 0.032 56.031 56.100 -0.169 0.000 1.105 68 R CB 0.536 30.752 30.300 -0.140 0.000 0.989 68 R HN 0.551 nan 8.270 nan 0.000 0.447 69 K N 0.784 121.124 120.400 -0.101 0.000 2.098 69 K HA 0.539 4.859 4.320 0.000 0.000 0.244 69 K C 0.132 176.710 176.600 -0.036 0.000 1.014 69 K CA 0.306 56.564 56.287 -0.049 0.000 0.917 69 K CB 0.776 33.256 32.500 -0.034 0.000 1.072 69 K HN 0.943 nan 8.250 nan 0.000 0.477 70 G N 0.112 108.904 108.800 -0.014 0.000 2.566 70 G HA2 -0.193 3.767 3.960 0.000 0.000 0.599 70 G HA3 -0.193 3.767 3.960 0.000 0.000 0.599 70 G C -0.273 174.624 174.900 -0.006 0.000 1.292 70 G CA -0.384 44.711 45.100 -0.009 0.000 0.922 70 G HN 0.707 nan 8.290 nan 0.000 0.514 71 S N -0.990 114.708 115.700 -0.003 0.000 2.625 71 S HA 0.663 5.133 4.470 0.000 0.000 0.262 71 S C 1.131 175.728 174.600 -0.004 0.000 1.223 71 S CA 0.840 59.039 58.200 -0.000 0.000 0.993 71 S CB 1.122 64.324 63.200 0.003 0.000 1.051 71 S HN 2.409 nan 8.310 nan 0.000 0.562 72 S N -0.204 115.496 115.700 0.000 0.000 2.537 72 S HA 0.182 4.652 4.470 0.000 0.000 0.286 72 S C -0.111 174.488 174.600 -0.002 0.000 1.299 72 S CA -0.473 57.727 58.200 0.000 0.000 1.067 72 S CB -0.300 62.904 63.200 0.006 0.000 0.864 72 S HN 0.569 nan 8.310 nan 0.000 0.494 73 R N 3.244 123.741 120.500 -0.006 0.000 2.608 73 R HA 0.293 4.633 4.340 0.000 0.000 0.277 73 R C 0.226 176.525 176.300 -0.003 0.000 1.341 73 R CA 0.065 56.160 56.100 -0.008 0.000 1.199 73 R CB -0.191 30.101 30.300 -0.014 0.000 1.156 73 R HN 0.573 nan 8.270 nan 0.000 0.558 74 R N 0.903 121.404 120.500 0.002 0.000 2.460 74 R HA 0.378 4.718 4.340 0.000 0.000 0.303 74 R C -0.654 175.650 176.300 0.007 0.000 0.968 74 R CA -0.433 55.673 56.100 0.009 0.000 0.889 74 R CB 1.279 31.590 30.300 0.020 0.000 1.123 74 R HN 0.335 nan 8.270 nan 0.000 0.455 75 T N 3.735 118.293 114.554 0.007 0.000 2.869 75 T HA 0.168 4.518 4.350 0.000 0.000 0.295 75 T C 0.187 174.889 174.700 0.003 0.000 0.987 75 T CA -0.267 61.830 62.100 -0.005 0.000 1.109 75 T CB 0.734 69.599 68.868 -0.006 0.000 0.932 75 T HN 0.468 nan 8.240 nan 0.000 0.518 76 R N 2.106 122.583 120.500 -0.039 0.000 2.539 76 R HA 0.297 4.637 4.340 0.000 0.000 0.275 76 R C 0.038 176.268 176.300 -0.117 0.000 1.077 76 R CA -0.696 55.358 56.100 -0.077 0.000 1.097 76 R CB 0.224 30.401 30.300 -0.206 0.000 1.018 76 R HN 0.634 nan 8.270 nan 0.000 0.483 77 F N 2.379 122.328 119.950 -0.002 0.000 2.629 77 F HA 0.084 4.611 4.527 0.000 0.000 0.369 77 F C 0.070 175.869 175.800 -0.002 0.000 1.125 77 F CA -0.399 57.600 58.000 -0.002 0.000 1.330 77 F CB 0.352 39.351 39.000 -0.002 0.000 1.071 77 F HN 0.486 nan 8.300 nan 0.000 0.595 78 N N 1.987 120.736 118.700 0.081 0.000 2.214 78 N HA 0.181 4.921 4.740 0.000 0.000 0.214 78 N C -0.644 174.923 175.510 0.095 0.000 1.132 78 N CA -0.075 52.983 53.050 0.014 0.000 0.856 78 N CB 0.298 38.785 38.487 0.001 0.000 1.020 78 N HN 0.519 nan 8.380 nan 0.000 0.509 79 K N -1.268 119.265 120.400 0.221 0.000 2.367 79 K HA 0.445 4.765 4.320 0.000 0.000 0.272 79 K C -0.140 176.592 176.600 0.219 0.000 1.046 79 K CA -0.981 55.408 56.287 0.171 0.000 0.895 79 K CB 0.415 32.973 32.500 0.097 0.000 1.512 79 K HN -0.059 nan 8.250 nan 0.000 0.433 80 G N 1.029 109.889 108.800 0.100 0.000 2.353 80 G HA2 0.254 4.214 3.960 0.000 0.000 0.239 80 G HA3 0.254 4.214 3.960 0.000 0.000 0.239 80 G C -0.414 174.443 174.900 -0.072 0.000 1.295 80 G CA 0.377 45.494 45.100 0.029 0.000 0.884 80 G HN 0.215 nan 8.290 nan 0.000 0.537 81 R N -0.234 120.135 120.500 -0.217 0.000 2.604 81 R HA 0.311 4.651 4.340 0.000 0.000 0.270 81 R C 0.166 176.297 176.300 -0.282 0.000 1.052 81 R CA -0.891 55.012 56.100 -0.329 0.000 0.902 81 R CB 1.321 31.198 30.300 -0.704 0.000 1.233 81 R HN 0.832 nan 8.270 nan 0.000 0.455 82 R N 1.081 121.467 120.500 -0.191 0.000 2.582 82 R HA 0.234 4.574 4.340 0.000 0.000 0.271 82 R C 0.685 176.886 176.300 -0.164 0.000 1.078 82 R CA 0.278 56.295 56.100 -0.139 0.000 1.127 82 R CB 0.785 31.032 30.300 -0.088 0.000 1.038 82 R HN 0.799 nan 8.270 nan 0.000 0.500 83 S N 1.276 116.906 115.700 -0.117 0.000 2.399 83 S HA -0.274 4.196 4.470 0.000 0.000 0.235 83 S C 1.685 176.232 174.600 -0.087 0.000 1.063 83 S CA 1.375 59.518 58.200 -0.095 0.000 1.070 83 S CB -0.336 62.834 63.200 -0.049 0.000 0.904 83 S HN 0.705 nan 8.310 nan 0.000 0.456 84 K N 1.057 121.414 120.400 -0.072 0.000 2.160 84 K HA -0.016 4.304 4.320 0.000 0.000 0.206 84 K C 1.441 178.003 176.600 -0.063 0.000 1.047 84 K CA 0.993 57.248 56.287 -0.054 0.000 0.930 84 K CB -0.203 32.271 32.500 -0.044 0.000 0.720 84 K HN 0.382 nan 8.250 nan 0.000 0.450 85 R N -0.606 119.830 120.500 -0.106 0.000 2.427 85 R HA 0.217 4.557 4.340 0.000 0.000 0.262 85 R C 1.504 177.702 176.300 -0.170 0.000 0.943 85 R CA -0.013 56.019 56.100 -0.113 0.000 1.081 85 R CB 0.001 30.229 30.300 -0.120 0.000 1.166 85 R HN 0.218 nan 8.270 nan 0.000 0.534 86 M N 0.525 120.009 119.600 -0.195 0.000 2.556 86 M HA 0.153 4.633 4.480 0.000 0.000 0.245 86 M C 0.241 176.632 176.300 0.152 0.000 1.128 86 M CA 0.227 55.416 55.300 -0.184 0.000 1.069 86 M CB -0.089 32.397 32.600 -0.189 0.000 1.469 86 M HN 0.019 nan 8.290 nan 0.000 0.494 87 M N -0.935 118.706 119.600 0.068 0.000 2.246 87 M HA 0.001 4.481 4.480 0.000 0.000 0.327 87 M C 0.533 176.892 176.300 0.099 0.000 1.090 87 M CA 0.270 55.614 55.300 0.074 0.000 1.087 87 M CB 0.173 32.793 32.600 0.034 0.000 1.587 87 M HN -0.116 nan 8.290 nan 0.000 0.444 88 V N -0.205 119.753 119.914 0.073 0.000 4.060 88 V HA -0.035 4.085 4.120 0.000 0.000 0.170 88 V C 1.641 177.755 176.094 0.034 0.000 1.358 88 V CA 0.146 62.480 62.300 0.057 0.000 1.213 88 V CB -0.175 31.680 31.823 0.053 0.000 1.269 88 V HN 0.890 nan 8.190 nan 0.000 0.591 89 N N 1.276 119.993 118.700 0.029 0.000 2.104 89 N HA -0.143 4.597 4.740 0.000 0.000 0.190 89 N C 1.675 177.195 175.510 0.017 0.000 1.024 89 N CA 1.501 54.562 53.050 0.019 0.000 0.853 89 N CB -0.159 38.338 38.487 0.017 0.000 1.008 89 N HN 0.429 nan 8.380 nan 0.000 0.424 90 R N 0.148 120.659 120.500 0.019 0.000 2.317 90 R HA 0.277 4.617 4.340 0.000 0.000 0.208 90 R C 0.390 176.699 176.300 0.015 0.000 0.914 90 R CA -0.144 55.965 56.100 0.015 0.000 1.060 90 R CB 0.266 30.575 30.300 0.015 0.000 1.015 90 R HN 0.164 nan 8.270 nan 0.000 0.498 91 I N 1.992 122.572 120.570 0.017 0.000 2.556 91 I HA -0.020 4.150 4.170 0.000 0.000 0.284 91 I C 0.564 176.689 176.117 0.012 0.000 1.114 91 I CA 0.461 61.770 61.300 0.015 0.000 1.418 91 I CB 0.940 38.952 38.000 0.020 0.000 1.394 91 I HN 0.096 nan 8.210 nan 0.000 0.552 92 T N 3.988 118.548 114.554 0.010 0.000 2.893 92 T HA 0.522 4.872 4.350 0.000 0.000 0.291 92 T C -0.132 174.572 174.700 0.007 0.000 1.028 92 T CA -1.248 60.856 62.100 0.008 0.000 0.995 92 T CB 1.597 70.470 68.868 0.008 0.000 1.051 92 T HN 0.385 nan 8.240 nan 0.000 0.470 93 R N 1.652 122.154 120.500 0.004 0.000 2.694 93 R HA 0.248 4.588 4.340 0.000 0.000 0.268 93 R C 0.764 177.066 176.300 0.004 0.000 1.061 93 R CA -0.434 55.668 56.100 0.004 0.000 1.133 93 R CB 0.631 30.932 30.300 0.001 0.000 1.020 93 R HN 0.774 nan 8.270 nan 0.000 0.475 94 K N 0.892 121.295 120.400 0.004 0.000 2.426 94 K HA 0.008 4.328 4.320 0.000 0.000 0.193 94 K C 0.564 177.164 176.600 0.001 0.000 1.028 94 K CA 0.523 56.812 56.287 0.004 0.000 1.047 94 K CB 0.297 32.800 32.500 0.005 0.000 0.821 94 K HN 0.292 nan 8.250 nan 0.000 0.513 95 K N 2.646 123.045 120.400 -0.002 0.000 2.235 95 K HA 0.067 4.387 4.320 0.000 0.000 0.266 95 K C -0.554 176.036 176.600 -0.016 0.000 0.980 95 K CA -0.677 55.605 56.287 -0.009 0.000 0.849 95 K CB 0.742 33.238 32.500 -0.006 0.000 1.098 95 K HN 0.016 nan 8.250 nan 0.000 0.445 96 N N 4.402 123.088 118.700 -0.023 0.000 2.444 96 N HA -0.022 4.718 4.740 0.000 0.000 0.255 96 N C 1.164 176.639 175.510 -0.059 0.000 1.255 96 N CA 0.005 53.038 53.050 -0.028 0.000 0.933 96 N CB 0.516 38.991 38.487 -0.020 0.000 1.143 96 N HN 0.595 nan 8.380 nan 0.000 0.453 97 I N -0.143 120.397 120.570 -0.051 0.000 2.248 97 I HA -0.350 3.820 4.170 0.000 0.000 0.248 97 I C 2.624 178.599 176.117 -0.237 0.000 1.107 97 I CA 1.567 62.820 61.300 -0.079 0.000 1.373 97 I CB -0.315 37.687 38.000 0.003 0.000 1.055 97 I HN 0.690 nan 8.210 nan 0.000 0.418 98 Q N 1.138 120.714 119.800 -0.373 0.000 2.135 98 Q HA -0.276 4.064 4.340 0.000 0.000 0.204 98 Q C 2.301 178.079 176.000 -0.369 0.000 0.981 98 Q CA 1.732 57.102 55.803 -0.722 0.000 0.856 98 Q CB -0.053 28.401 28.738 -0.473 0.000 0.902 98 Q HN 0.307 nan 8.270 nan 0.000 0.425 99 R N 0.015 120.392 120.500 -0.205 0.000 2.092 99 R HA -0.019 4.321 4.340 0.000 0.000 0.231 99 R C 2.140 178.367 176.300 -0.122 0.000 1.119 99 R CA 1.333 57.349 56.100 -0.139 0.000 0.970 99 R CB -0.149 30.099 30.300 -0.087 0.000 0.864 99 R HN 0.380 nan 8.270 nan 0.000 0.440 100 I N 0.108 120.613 120.570 -0.108 0.000 2.226 100 I HA -0.258 3.912 4.170 0.000 0.000 0.245 100 I C 2.372 178.444 176.117 -0.074 0.000 1.100 100 I CA 1.257 62.516 61.300 -0.067 0.000 1.374 100 I CB -0.440 37.529 38.000 -0.052 0.000 1.057 100 I HN 0.277 nan 8.210 nan 0.000 0.413 101 A N 0.682 123.428 122.820 -0.124 0.000 1.908 101 A HA -0.238 4.082 4.320 0.000 0.000 0.218 101 A C 2.208 179.741 177.584 -0.086 0.000 1.181 101 A CA 1.791 53.768 52.037 -0.100 0.000 0.627 101 A CB -0.612 18.292 19.000 -0.159 0.000 0.818 101 A HN 0.467 nan 8.150 nan 0.000 0.445 102 E N -0.420 119.702 120.200 -0.129 0.000 2.110 102 E HA -0.205 4.145 4.350 0.000 0.000 0.193 102 E C 2.015 178.536 176.600 -0.132 0.000 0.988 102 E CA 1.309 57.634 56.400 -0.125 0.000 0.804 102 E CB -0.193 29.418 29.700 -0.150 0.000 0.745 102 E HN 0.742 nan 8.360 nan 0.000 0.458 103 E N 0.649 120.770 120.200 -0.132 0.000 2.072 103 E HA -0.133 4.217 4.350 0.000 0.000 0.191 103 E C 2.188 178.820 176.600 0.053 0.000 0.985 103 E CA 0.593 56.924 56.400 -0.114 0.000 0.801 103 E CB 0.012 29.715 29.700 0.005 0.000 0.750 103 E HN 0.134 nan 8.360 nan 0.000 0.452 104 R N 0.402 120.928 120.500 0.043 0.000 2.081 104 R HA -0.121 4.219 4.340 0.000 0.000 0.235 104 R C 2.348 178.693 176.300 0.075 0.000 1.131 104 R CA 1.140 57.277 56.100 0.061 0.000 0.960 104 R CB -0.272 30.047 30.300 0.030 0.000 0.856 104 R HN 0.099 nan 8.270 nan 0.000 0.436 105 A N 1.504 124.371 122.820 0.078 0.000 1.877 105 A HA -0.213 4.107 4.320 0.000 0.000 0.216 105 A C 1.995 179.739 177.584 0.265 0.000 1.186 105 A CA 1.505 53.645 52.037 0.172 0.000 0.620 105 A CB -0.737 18.339 19.000 0.127 0.000 0.822 105 A HN 0.325 nan 8.150 nan 0.000 0.443 106 N N -0.037 118.756 118.700 0.155 0.000 2.149 106 N HA -0.176 4.564 4.740 0.000 0.000 0.188 106 N C 1.895 177.570 175.510 0.275 0.000 1.019 106 N CA 1.428 54.589 53.050 0.185 0.000 0.857 106 N CB -0.274 38.201 38.487 -0.021 0.000 0.997 106 N HN 0.520 nan 8.380 nan 0.000 0.426 107 R N 0.204 120.866 120.500 0.269 0.000 2.115 107 R HA -0.007 4.333 4.340 0.000 0.000 0.230 107 R C 1.868 178.201 176.300 0.056 0.000 1.111 107 R CA 0.803 57.023 56.100 0.201 0.000 0.976 107 R CB 0.061 30.458 30.300 0.162 0.000 0.870 107 R HN 0.128 nan 8.270 nan 0.000 0.445 108 K N 0.103 120.489 120.400 -0.023 0.000 2.148 108 K HA -0.069 4.251 4.320 0.000 0.000 0.204 108 K C 0.511 176.834 176.600 -0.462 0.000 1.050 108 K CA 1.069 57.179 56.287 -0.295 0.000 0.942 108 K CB -0.000 32.217 32.500 -0.470 0.000 0.724 108 K HN 0.131 nan 8.250 nan 0.000 0.446 109 F N 2.137 122.110 119.950 0.038 0.000 2.389 109 F HA 0.237 4.764 4.527 0.000 0.000 0.327 109 F C -1.478 174.350 175.800 0.047 0.000 1.204 109 F CA -2.387 55.632 58.000 0.031 0.000 1.209 109 F CB 1.022 40.032 39.000 0.016 0.000 1.460 109 F HN -0.103 nan 8.300 nan 0.000 0.537 110 P HA -0.270 nan 4.420 nan 0.000 0.218 110 P C 1.044 178.419 177.300 0.124 0.000 1.150 110 P CA 1.736 64.911 63.100 0.125 0.000 0.841 110 P CB 0.194 31.930 31.700 0.061 0.000 0.784 111 N N -0.351 118.421 118.700 0.121 0.000 2.446 111 N HA -0.020 4.720 4.740 0.000 0.000 0.179 111 N C 0.839 176.397 175.510 0.081 0.000 1.054 111 N CA 0.290 53.394 53.050 0.091 0.000 0.905 111 N CB -0.643 37.890 38.487 0.077 0.000 0.973 111 N HN 0.222 nan 8.380 nan 0.000 0.448 112 L N 0.531 121.817 121.223 0.105 0.000 2.416 112 L HA 0.449 4.789 4.340 0.000 0.000 0.262 112 L C 0.426 177.318 176.870 0.036 0.000 1.093 112 L CA -0.826 54.037 54.840 0.038 0.000 0.801 112 L CB 0.827 42.878 42.059 -0.013 0.000 1.191 112 L HN -0.107 nan 8.230 nan 0.000 0.459 113 R N 0.043 120.529 120.500 -0.025 0.000 2.670 113 R HA 0.520 4.860 4.340 0.000 0.000 0.289 113 R C -1.234 175.028 176.300 -0.064 0.000 0.965 113 R CA -0.916 55.169 56.100 -0.024 0.000 0.899 113 R CB 2.336 32.614 30.300 -0.036 0.000 1.173 113 R HN 0.267 nan 8.270 nan 0.000 0.456 114 V N 4.263 124.143 119.914 -0.056 0.000 2.572 114 V HA -0.024 4.096 4.120 0.000 0.000 0.291 114 V C 1.099 177.175 176.094 -0.031 0.000 1.039 114 V CA 0.067 62.329 62.300 -0.064 0.000 1.055 114 V CB 1.115 32.885 31.823 -0.089 0.000 0.969 114 V HN 0.666 nan 8.190 nan 0.000 0.482 115 L N 3.679 124.887 121.223 -0.025 0.000 2.286 115 L HA 0.396 4.736 4.340 0.000 0.000 0.203 115 L C 0.583 177.495 176.870 0.071 0.000 1.068 115 L CA 1.455 56.316 54.840 0.034 0.000 0.811 115 L CB 0.322 42.385 42.059 0.006 0.000 0.989 115 L HN 0.859 nan 8.230 nan 0.000 0.467 116 N N -1.134 117.587 118.700 0.034 0.000 3.717 116 N HA 0.179 4.919 4.740 0.000 0.000 0.239 116 N C -1.536 173.981 175.510 0.011 0.000 1.388 116 N CA 0.489 53.563 53.050 0.041 0.000 0.828 116 N CB 1.305 39.841 38.487 0.081 0.000 1.468 116 N HN 0.161 nan 8.380 nan 0.000 0.445 117 S N -0.482 115.231 115.700 0.021 0.000 2.615 117 S HA 0.818 5.288 4.470 0.000 0.000 0.269 117 S C -1.839 172.788 174.600 0.045 0.000 1.161 117 S CA -0.692 57.471 58.200 -0.061 0.000 0.817 117 S CB 1.802 64.937 63.200 -0.110 0.000 1.131 117 S HN 0.704 nan 8.310 nan 0.000 0.467 118 Y N -1.402 118.915 120.300 0.029 0.000 2.638 118 Y HA 0.825 5.375 4.550 0.000 0.000 0.335 118 Y C -0.341 175.586 175.900 0.045 0.000 1.155 118 Y CA -0.899 57.217 58.100 0.028 0.000 1.046 118 Y CB 0.910 39.325 38.460 -0.075 0.000 1.303 118 Y HN 0.870 nan 8.280 nan 0.000 0.460 119 S N 0.486 116.301 115.700 0.192 0.000 2.584 119 S HA 0.499 4.969 4.470 0.000 0.000 0.273 119 S C 0.006 174.598 174.600 -0.013 0.000 1.311 119 S CA 0.064 58.220 58.200 -0.074 0.000 1.034 119 S CB 0.651 63.831 63.200 -0.032 0.000 0.939 119 S HN 1.441 nan 8.310 nan 0.000 0.513 120 V N 1.333 121.235 119.914 -0.020 0.000 2.909 120 V HA 0.730 4.850 4.120 0.000 0.000 0.362 120 V C 0.709 177.141 176.094 0.564 0.000 1.356 120 V CA 0.142 62.531 62.300 0.149 0.000 1.195 120 V CB -0.864 31.023 31.823 0.106 0.000 1.256 120 V HN 1.454 nan 8.190 nan 0.000 0.567 121 G N 0.953 110.035 108.800 0.470 0.000 2.610 121 G HA2 0.130 4.090 3.960 0.000 0.000 0.304 121 G HA3 0.130 4.090 3.960 0.000 0.000 0.304 121 G C -0.651 174.563 174.900 0.523 0.000 1.309 121 G CA 0.041 45.444 45.100 0.504 0.000 0.906 121 G HN 1.595 nan 8.290 nan 0.000 0.521 122 E N -0.898 119.611 120.200 0.516 0.000 2.409 122 E HA 0.609 4.959 4.350 0.000 0.000 0.280 122 E C -0.816 176.043 176.600 0.433 0.000 1.079 122 E CA -0.280 56.389 56.400 0.447 0.000 0.840 122 E CB 1.555 31.371 29.700 0.194 0.000 1.309 122 E HN 0.788 nan 8.360 nan 0.000 0.447 123 D N 0.444 121.055 120.400 0.352 0.000 2.636 123 D HA 0.330 4.970 4.640 0.000 0.000 0.236 123 D C 1.252 177.654 176.300 0.169 0.000 1.176 123 D CA 0.003 54.180 54.000 0.295 0.000 1.081 123 D CB -0.465 40.559 40.800 0.373 0.000 1.213 123 D HN 0.529 nan 8.370 nan 0.000 0.633 124 G N -1.264 107.624 108.800 0.146 0.000 2.443 124 G HA2 -0.173 3.787 3.960 0.000 0.000 0.219 124 G HA3 -0.173 3.787 3.960 0.000 0.000 0.219 124 G C 1.252 176.180 174.900 0.047 0.000 1.131 124 G CA 0.998 46.151 45.100 0.090 0.000 0.775 124 G HN 0.600 nan 8.290 nan 0.000 0.547 125 R N -1.436 119.085 120.500 0.035 0.000 2.521 125 R HA 0.325 4.665 4.340 0.000 0.000 0.289 125 R C -0.171 176.008 176.300 -0.202 0.000 0.936 125 R CA -0.400 55.655 56.100 -0.077 0.000 1.089 125 R CB 0.135 30.366 30.300 -0.116 0.000 1.348 125 R HN 0.350 nan 8.270 nan 0.000 0.536 126 H N 0.681 119.595 119.070 -0.261 0.000 2.676 126 H HA 0.569 5.125 4.556 0.000 0.000 0.352 126 H C -1.021 174.000 175.328 -0.512 0.000 1.193 126 H CA -0.602 55.127 56.048 -0.531 0.000 1.243 126 H CB 1.757 30.795 29.762 -1.207 0.000 1.751 126 H HN -0.130 nan 8.280 nan 0.000 0.567 127 K N 1.042 121.217 120.400 -0.375 0.000 2.468 127 K HA 0.234 4.554 4.320 0.000 0.000 0.252 127 K C -1.452 174.989 176.600 -0.266 0.000 0.932 127 K CA -0.752 55.428 56.287 -0.179 0.000 0.794 127 K CB 2.144 34.661 32.500 0.029 0.000 1.241 127 K HN 0.426 nan 8.250 nan 0.000 0.428 128 W N 1.989 123.280 121.300 -0.015 0.000 2.632 128 W HA 0.326 4.986 4.660 -0.000 0.000 0.328 128 W C -0.222 176.089 176.519 -0.346 0.000 1.044 128 W CA -0.484 56.793 57.345 -0.113 0.000 1.225 128 W CB 1.738 31.094 29.460 -0.173 0.000 1.396 128 W HN 0.637 nan 8.180 nan 0.000 0.499 129 H N 0.343 119.431 119.070 0.031 0.000 2.717 129 H HA 0.279 4.835 4.556 0.000 0.000 0.366 129 H C -0.938 174.228 175.328 -0.270 0.000 1.132 129 H CA -0.667 55.307 56.048 -0.123 0.000 1.180 129 H CB 2.388 32.083 29.762 -0.112 0.000 1.678 129 H HN 0.221 nan 8.280 nan 0.000 0.537 130 E N 1.586 121.517 120.200 -0.448 0.000 2.151 130 E HA 0.442 4.792 4.350 0.000 0.000 0.275 130 E C -0.902 175.374 176.600 -0.540 0.000 0.936 130 E CA -0.751 55.325 56.400 -0.539 0.000 0.777 130 E CB 1.802 31.082 29.700 -0.700 0.000 1.108 130 E HN 0.201 nan 8.360 nan 0.000 0.401 131 V N 4.869 124.615 119.914 -0.280 0.000 2.483 131 V HA 0.380 4.500 4.120 0.000 0.000 0.295 131 V C 0.001 176.005 176.094 -0.149 0.000 1.035 131 V CA -0.704 61.481 62.300 -0.191 0.000 0.896 131 V CB 1.372 33.126 31.823 -0.114 0.000 0.986 131 V HN 0.599 nan 8.190 nan 0.000 0.447 132 I N 5.617 126.133 120.570 -0.091 0.000 2.312 132 I HA 0.419 4.589 4.170 0.000 0.000 0.290 132 I C -0.711 175.358 176.117 -0.079 0.000 1.008 132 I CA -0.202 61.075 61.300 -0.038 0.000 1.226 132 I CB 1.154 39.191 38.000 0.061 0.000 1.371 132 I HN 0.374 nan 8.210 nan 0.000 0.468 133 L N 7.214 128.352 121.223 -0.140 0.000 2.322 133 L HA 0.611 4.951 4.340 0.000 0.000 0.269 133 L C -0.432 176.336 176.870 -0.169 0.000 1.012 133 L CA -0.605 54.133 54.840 -0.170 0.000 0.815 133 L CB 1.627 43.527 42.059 -0.266 0.000 1.295 133 L HN 0.324 nan 8.230 nan 0.000 0.438 134 I N 0.507 120.980 120.570 -0.161 0.000 2.647 134 I HA 0.251 4.421 4.170 0.000 0.000 0.295 134 I C -0.862 175.172 176.117 -0.139 0.000 1.078 134 I CA -0.516 60.681 61.300 -0.172 0.000 1.048 134 I CB 1.883 39.750 38.000 -0.222 0.000 1.239 134 I HN 0.543 nan 8.210 nan 0.000 0.421 135 D N 8.175 128.503 120.400 -0.120 0.000 2.393 135 D HA 0.242 4.882 4.640 0.000 0.000 0.232 135 D C -1.591 174.677 176.300 -0.053 0.000 1.192 135 D CA -1.915 52.051 54.000 -0.058 0.000 0.882 135 D CB 1.507 42.296 40.800 -0.018 0.000 1.038 135 D HN 0.227 nan 8.370 nan 0.000 0.499 136 P HA -0.006 nan 4.420 nan 0.000 0.242 136 P C 0.118 177.401 177.300 -0.030 0.000 1.197 136 P CA 0.495 63.551 63.100 -0.073 0.000 0.765 136 P CB 0.681 32.339 31.700 -0.071 0.000 0.936 137 D N -2.317 118.085 120.400 0.002 0.000 2.389 137 D HA -0.012 4.628 4.640 0.000 0.000 0.206 137 D C 0.571 176.877 176.300 0.010 0.000 1.055 137 D CA 0.152 54.154 54.000 0.004 0.000 0.856 137 D CB -0.052 40.752 40.800 0.006 0.000 0.957 137 D HN 0.282 nan 8.370 nan 0.000 0.509 138 H N 2.833 121.874 119.070 -0.048 0.000 2.690 138 H HA 0.139 4.695 4.556 0.000 0.000 0.314 138 H C -2.166 173.132 175.328 -0.050 0.000 1.069 138 H CA -1.450 54.571 56.048 -0.046 0.000 1.436 138 H CB 1.250 30.981 29.762 -0.052 0.000 1.462 138 H HN -0.064 nan 8.280 nan 0.000 0.511 139 P HA 0.055 nan 4.420 nan 0.000 0.272 139 P C 0.336 177.742 177.300 0.178 0.000 1.254 139 P CA 1.271 64.369 63.100 -0.004 0.000 0.795 139 P CB 1.033 32.685 31.700 -0.080 0.000 1.022 140 A N -0.176 122.701 122.820 0.094 0.000 3.617 140 A HA -0.219 4.101 4.320 0.000 0.000 0.233 140 A C 1.428 179.021 177.584 0.015 0.000 0.775 140 A CA 1.196 53.283 52.037 0.082 0.000 1.591 140 A CB -2.735 16.362 19.000 0.161 0.000 1.021 140 A HN 0.445 nan 8.150 nan 0.000 0.691 141 I N -1.023 119.561 120.570 0.023 0.000 3.300 141 I HA 0.032 4.202 4.170 0.000 0.000 0.279 141 I C 2.113 178.195 176.117 -0.059 0.000 1.172 141 I CA 0.964 62.230 61.300 -0.056 0.000 1.431 141 I CB -0.144 37.806 38.000 -0.082 0.000 1.240 141 I HN 0.309 nan 8.210 nan 0.000 0.453 142 K N 0.453 120.838 120.400 -0.026 0.000 2.209 142 K HA -0.043 4.277 4.320 0.000 0.000 0.204 142 K C 1.600 178.187 176.600 -0.021 0.000 1.048 142 K CA 1.182 57.450 56.287 -0.031 0.000 0.940 142 K CB -0.008 32.480 32.500 -0.020 0.000 0.729 142 K HN 0.117 nan 8.250 nan 0.000 0.451 143 S N 0.503 116.195 115.700 -0.013 0.000 2.557 143 S HA 0.004 4.474 4.470 0.000 0.000 0.223 143 S C -0.111 174.483 174.600 -0.010 0.000 0.969 143 S CA -0.240 57.956 58.200 -0.007 0.000 0.927 143 S CB 0.171 63.370 63.200 -0.001 0.000 0.806 143 S HN 0.218 nan 8.310 nan 0.000 0.489 144 D N 2.042 122.428 120.400 -0.024 0.000 2.313 144 D HA 0.092 4.732 4.640 0.000 0.000 0.239 144 D C -0.050 176.246 176.300 -0.006 0.000 1.142 144 D CA -0.182 53.803 54.000 -0.024 0.000 0.847 144 D CB 0.790 41.559 40.800 -0.052 0.000 1.082 144 D HN -0.025 nan 8.370 nan 0.000 0.480 145 D N 2.735 123.144 120.400 0.014 0.000 2.392 145 D HA -0.106 4.534 4.640 0.000 0.000 0.228 145 D C 1.029 177.376 176.300 0.078 0.000 1.003 145 D CA 0.835 54.860 54.000 0.041 0.000 0.917 145 D CB 0.548 41.368 40.800 0.034 0.000 0.890 145 D HN 0.643 nan 8.370 nan 0.000 0.532 146 Q N -0.854 118.989 119.800 0.072 0.000 2.316 146 Q HA 0.217 4.557 4.340 0.000 0.000 0.235 146 Q C 1.798 177.921 176.000 0.206 0.000 0.863 146 Q CA 0.123 56.006 55.803 0.132 0.000 0.939 146 Q CB 1.084 29.868 28.738 0.076 0.000 1.108 146 Q HN 0.221 nan 8.270 nan 0.000 0.522 147 L N 0.007 121.236 121.223 0.010 0.000 2.749 147 L HA 0.102 4.442 4.340 0.000 0.000 0.242 147 L C 2.123 178.687 176.870 -0.510 0.000 1.103 147 L CA 0.363 55.035 54.840 -0.280 0.000 0.906 147 L CB 0.265 42.179 42.059 -0.242 0.000 1.228 147 L HN 0.109 nan 8.230 nan 0.000 0.517 148 S N 0.929 116.506 115.700 -0.205 0.000 2.420 148 S HA -0.233 4.237 4.470 0.000 0.000 0.237 148 S C 1.820 176.325 174.600 -0.159 0.000 1.023 148 S CA 1.270 59.375 58.200 -0.159 0.000 0.991 148 S CB -0.828 62.352 63.200 -0.033 0.000 0.792 148 S HN 0.673 nan 8.310 nan 0.000 0.488 149 W N 1.263 122.540 121.300 -0.039 0.000 2.350 149 W HA -0.012 4.648 4.660 0.000 0.000 0.289 149 W C 1.804 178.275 176.519 -0.080 0.000 1.215 149 W CA 0.441 57.765 57.345 -0.035 0.000 1.236 149 W CB -0.954 28.479 29.460 -0.045 0.000 1.130 149 W HN 0.353 nan 8.180 nan 0.000 0.541 150 I N 1.805 121.690 120.570 -1.142 0.000 3.176 150 I HA -0.189 3.981 4.170 0.000 0.000 0.275 150 I C 1.856 177.735 176.117 -0.396 0.000 1.298 150 I CA 0.957 61.592 61.300 -1.107 0.000 1.445 150 I CB -0.037 37.033 38.000 -1.551 0.000 1.075 150 I HN -0.158 nan 8.210 nan 0.000 0.482 151 S N 0.721 116.272 115.700 -0.247 0.000 2.496 151 S HA 0.113 4.583 4.470 0.000 0.000 0.224 151 S C 0.684 175.288 174.600 0.007 0.000 0.996 151 S CA -0.100 58.040 58.200 -0.101 0.000 0.927 151 S CB -0.126 63.023 63.200 -0.086 0.000 0.774 151 S HN 0.317 nan 8.310 nan 0.000 0.524 152 R N 1.772 122.319 120.500 0.079 0.000 2.640 152 R HA 0.086 4.426 4.340 0.000 0.000 0.270 152 R C 1.211 177.586 176.300 0.126 0.000 1.024 152 R CA 0.221 56.399 56.100 0.128 0.000 1.085 152 R CB -0.554 29.873 30.300 0.212 0.000 0.963 152 R HN 0.087 nan 8.270 nan 0.000 0.426 153 T N 2.588 117.191 114.554 0.081 0.000 2.803 153 T HA -0.140 4.210 4.350 0.000 0.000 0.269 153 T C 1.674 176.411 174.700 0.061 0.000 1.052 153 T CA 1.399 63.537 62.100 0.063 0.000 1.136 153 T CB -0.043 68.849 68.868 0.040 0.000 0.864 153 T HN 0.478 nan 8.240 nan 0.000 0.467 154 R N 0.209 120.738 120.500 0.048 0.000 2.249 154 R HA -0.055 4.285 4.340 0.000 0.000 0.230 154 R C 1.618 177.859 176.300 -0.098 0.000 1.121 154 R CA 0.824 56.909 56.100 -0.025 0.000 0.997 154 R CB -0.150 30.116 30.300 -0.056 0.000 0.867 154 R HN 0.476 nan 8.270 nan 0.000 0.465 155 H N 0.089 119.210 119.070 0.085 0.000 2.549 155 H HA 0.172 4.728 4.556 0.000 0.000 0.279 155 H C -0.046 175.327 175.328 0.075 0.000 1.018 155 H CA -0.076 56.031 56.048 0.099 0.000 1.175 155 H CB 0.319 30.158 29.762 0.129 0.000 1.485 155 H HN 0.008 nan 8.280 nan 0.000 0.543 156 R N 0.988 121.570 120.500 0.136 0.000 2.484 156 R HA 0.028 4.368 4.340 0.000 0.000 0.293 156 R C 0.545 176.934 176.300 0.148 0.000 1.023 156 R CA -0.036 56.136 56.100 0.121 0.000 1.037 156 R CB 0.454 30.804 30.300 0.084 0.000 0.951 156 R HN 0.250 nan 8.270 nan 0.000 0.418 157 L N 2.457 123.793 121.223 0.189 0.000 3.608 157 L HA -0.335 4.005 4.340 0.000 0.000 0.422 157 L C 1.450 178.444 176.870 0.206 0.000 1.260 157 L CA 0.392 55.410 54.840 0.296 0.000 0.889 157 L CB -1.358 40.933 42.059 0.386 0.000 1.821 157 L HN 0.778 nan 8.230 nan 0.000 0.884 158 R N -0.192 120.395 120.500 0.145 0.000 2.112 158 R HA -0.253 4.087 4.340 0.000 0.000 0.242 158 R C 2.130 178.438 176.300 0.012 0.000 1.137 158 R CA 2.211 58.389 56.100 0.130 0.000 0.944 158 R CB -0.993 29.438 30.300 0.218 0.000 0.857 158 R HN 0.735 nan 8.270 nan 0.000 0.435 159 T N -0.165 114.300 114.554 -0.149 0.000 2.699 159 T HA -0.167 4.183 4.350 0.000 0.000 0.268 159 T C 1.792 176.318 174.700 -0.289 0.000 1.036 159 T CA 1.479 63.402 62.100 -0.295 0.000 1.147 159 T CB -0.619 67.925 68.868 -0.540 0.000 0.862 159 T HN 0.222 nan 8.240 nan 0.000 0.446 160 F N 1.749 121.718 119.950 0.031 0.000 2.451 160 F HA 0.183 4.710 4.527 0.000 0.000 0.299 160 F C 2.544 178.354 175.800 0.017 0.000 1.101 160 F CA 0.389 58.401 58.000 0.020 0.000 1.436 160 F CB -0.285 38.726 39.000 0.019 0.000 1.074 160 F HN 0.033 nan 8.300 nan 0.000 0.553 161 R N -0.163 120.418 120.500 0.134 0.000 2.468 161 R HA 0.256 4.596 4.340 0.000 0.000 0.280 161 R C 1.252 177.579 176.300 0.045 0.000 0.963 161 R CA 0.451 56.603 56.100 0.088 0.000 1.083 161 R CB 0.432 30.778 30.300 0.077 0.000 1.200 161 R HN 0.240 nan 8.270 nan 0.000 0.541 162 G N 1.543 110.358 108.800 0.025 0.000 2.179 162 G HA2 -0.267 3.693 3.960 0.000 0.000 0.257 162 G HA3 -0.267 3.693 3.960 0.000 0.000 0.257 162 G C 0.559 175.468 174.900 0.015 0.000 1.010 162 G CA 0.084 45.190 45.100 0.009 0.000 0.736 162 G HN 0.325 nan 8.290 nan 0.000 0.513 163 L N 0.151 121.394 121.223 0.033 0.000 2.612 163 L HA 0.180 4.520 4.340 0.000 0.000 0.230 163 L C 1.706 178.619 176.870 0.072 0.000 1.140 163 L CA 0.379 55.255 54.840 0.060 0.000 0.896 163 L CB -0.238 41.882 42.059 0.101 0.000 1.065 163 L HN 0.257 nan 8.230 nan 0.000 0.447 164 T N -0.635 113.940 114.554 0.035 0.000 2.788 164 T HA 0.110 4.460 4.350 0.000 0.000 0.280 164 T C 1.454 176.164 174.700 0.016 0.000 0.984 164 T CA 0.307 62.424 62.100 0.027 0.000 0.972 164 T CB 1.498 70.356 68.868 -0.017 0.000 1.039 164 T HN 0.361 nan 8.240 nan 0.000 0.530 165 S N 1.712 117.422 115.700 0.017 0.000 2.414 165 S HA -0.206 4.264 4.470 0.000 0.000 0.225 165 S C 2.329 176.931 174.600 0.003 0.000 1.041 165 S CA 1.295 59.503 58.200 0.012 0.000 1.114 165 S CB -1.215 61.998 63.200 0.022 0.000 1.064 165 S HN 0.812 nan 8.310 nan 0.000 0.420 166 A N 1.926 124.742 122.820 -0.006 0.000 2.019 166 A HA 0.216 4.536 4.320 0.000 0.000 0.219 166 A C 2.341 179.914 177.584 -0.019 0.000 1.164 166 A CA 1.615 53.643 52.037 -0.015 0.000 0.644 166 A CB -1.732 17.245 19.000 -0.039 0.000 0.805 166 A HN 0.707 nan 8.150 nan 0.000 0.449 167 G N -0.332 108.456 108.800 -0.020 0.000 2.433 167 G HA2 -0.235 3.725 3.960 0.000 0.000 0.216 167 G HA3 -0.235 3.725 3.960 0.000 0.000 0.216 167 G C 1.769 176.666 174.900 -0.006 0.000 1.186 167 G CA 0.940 46.031 45.100 -0.016 0.000 0.779 167 G HN 0.552 nan 8.290 nan 0.000 0.543 168 R N -0.067 120.432 120.500 -0.002 0.000 2.092 168 R HA 0.060 4.400 4.340 0.000 0.000 0.231 168 R C 2.864 179.163 176.300 -0.001 0.000 1.119 168 R CA 1.045 57.144 56.100 -0.001 0.000 0.970 168 R CB -0.178 30.121 30.300 -0.002 0.000 0.864 168 R HN 0.291 nan 8.270 nan 0.000 0.440 169 R N -0.338 120.161 120.500 -0.000 0.000 2.066 169 R HA -0.108 4.232 4.340 0.000 0.000 0.232 169 R C 2.521 178.822 176.300 0.002 0.000 1.131 169 R CA 1.403 57.504 56.100 0.002 0.000 0.955 169 R CB -0.750 29.553 30.300 0.006 0.000 0.851 169 R HN 0.297 nan 8.270 nan 0.000 0.432 170 C N 1.222 120.522 119.300 -0.001 0.000 2.422 170 C HA 0.003 4.463 4.460 0.000 0.000 0.286 170 C C 2.080 177.070 174.990 -0.000 0.000 1.412 170 C CA 0.526 59.543 59.018 -0.002 0.000 1.786 170 C CB -0.876 26.859 27.740 -0.009 0.000 1.835 170 C HN 0.321 nan 8.230 nan 0.000 0.533 171 R N -0.067 120.433 120.500 0.000 0.000 2.317 171 R HA 0.179 4.519 4.340 0.000 0.000 0.208 171 R C 1.675 177.976 176.300 0.001 0.000 0.914 171 R CA 0.728 56.829 56.100 0.001 0.000 1.060 171 R CB -0.188 30.113 30.300 0.002 0.000 1.015 171 R HN 0.658 nan 8.270 nan 0.000 0.498 172 G N 1.165 109.966 108.800 0.002 0.000 2.143 172 G HA2 -0.256 3.704 3.960 0.000 0.000 0.248 172 G HA3 -0.256 3.704 3.960 0.000 0.000 0.248 172 G C 0.517 175.417 174.900 0.000 0.000 0.991 172 G CA -0.065 45.036 45.100 0.002 0.000 0.689 172 G HN 0.308 nan 8.290 nan 0.000 0.522 173 L N -0.650 120.572 121.223 -0.001 0.000 2.591 173 L HA 0.220 4.560 4.340 0.000 0.000 0.228 173 L C 2.803 179.671 176.870 -0.004 0.000 1.133 173 L CA 0.166 55.004 54.840 -0.003 0.000 0.880 173 L CB -0.229 41.827 42.059 -0.005 0.000 1.033 173 L HN 0.235 nan 8.230 nan 0.000 0.450 174 R N 0.587 121.086 120.500 -0.002 0.000 2.082 174 R HA -0.069 4.271 4.340 0.000 0.000 0.234 174 R C 1.241 177.539 176.300 -0.003 0.000 1.136 174 R CA 1.151 57.250 56.100 -0.002 0.000 0.935 174 R CB -0.557 29.744 30.300 0.001 0.000 0.842 174 R HN 0.358 nan 8.270 nan 0.000 0.430 175 G N -0.063 108.736 108.800 -0.002 0.000 2.432 175 G HA2 0.040 4.000 3.960 0.000 0.000 0.257 175 G HA3 0.040 4.000 3.960 0.000 0.000 0.257 175 G C -0.008 174.890 174.900 -0.004 0.000 1.238 175 G CA -0.418 44.681 45.100 -0.002 0.000 0.838 175 G HN 0.314 nan 8.290 nan 0.000 0.547 176 Q N 1.033 120.831 119.800 -0.005 0.000 2.319 176 Q HA 0.185 4.525 4.340 0.000 0.000 0.209 176 Q C 1.465 177.462 176.000 -0.004 0.000 0.884 176 Q CA 0.315 56.115 55.803 -0.006 0.000 0.938 176 Q CB 1.021 29.755 28.738 -0.007 0.000 1.098 176 Q HN 0.645 nan 8.270 nan 0.000 0.517 177 G N 0.716 109.514 108.800 -0.003 0.000 3.407 177 G HA2 0.141 4.101 3.960 0.000 0.000 0.187 177 G HA3 0.141 4.101 3.960 0.000 0.000 0.187 177 G C -0.742 174.157 174.900 -0.002 0.000 1.262 177 G CA -0.545 44.554 45.100 -0.002 0.000 0.808 177 G HN -0.040 nan 8.290 nan 0.000 0.687 178 K N 0.629 121.029 120.400 -0.001 0.000 2.524 178 K HA 0.299 4.619 4.320 0.000 0.000 0.279 178 K C 1.132 177.732 176.600 0.000 0.000 0.993 178 K CA 1.298 57.585 56.287 -0.000 0.000 1.030 178 K CB 0.044 32.544 32.500 0.000 0.000 0.891 178 K HN 1.171 nan 8.250 nan 0.000 0.488 179 G N 1.782 110.582 108.800 0.000 0.000 2.234 179 G HA2 -0.295 3.665 3.960 0.000 0.000 0.235 179 G HA3 -0.295 3.665 3.960 0.000 0.000 0.235 179 G C 0.373 175.273 174.900 0.000 0.000 0.997 179 G CA 0.459 45.560 45.100 0.001 0.000 0.623 179 G HN 0.766 nan 8.290 nan 0.000 0.514 180 S N 0.179 115.879 115.700 -0.000 0.000 2.573 180 S HA 0.463 4.933 4.470 0.000 0.000 0.244 180 S C 1.214 175.813 174.600 -0.001 0.000 0.984 180 S CA 0.792 58.992 58.200 -0.001 0.000 1.001 180 S CB 0.683 63.882 63.200 -0.002 0.000 0.788 180 S HN 0.364 nan 8.310 nan 0.000 0.456 181 E N 2.511 122.711 120.200 -0.001 0.000 2.106 181 E HA -0.016 4.334 4.350 0.000 0.000 0.192 181 E C 1.527 178.126 176.600 -0.001 0.000 0.984 181 E CA 1.002 57.401 56.400 -0.001 0.000 0.806 181 E CB -0.021 29.678 29.700 -0.001 0.000 0.750 181 E HN 0.473 nan 8.360 nan 0.000 0.458 182 K N 0.047 120.446 120.400 -0.001 0.000 2.387 182 K HA 0.182 4.502 4.320 0.000 0.000 0.198 182 K C 1.223 177.823 176.600 -0.000 0.000 1.022 182 K CA 0.119 56.406 56.287 -0.000 0.000 1.128 182 K CB 1.015 33.515 32.500 0.000 0.000 0.853 182 K HN 0.035 nan 8.250 nan 0.000 0.523 183 V N 0.583 120.497 119.914 -0.000 0.000 2.599 183 V HA 0.051 4.171 4.120 0.000 0.000 0.237 183 V C 1.030 177.123 176.094 -0.001 0.000 1.081 183 V CA 0.364 62.664 62.300 -0.000 0.000 1.107 183 V CB 0.149 31.972 31.823 -0.000 0.000 0.808 183 V HN 0.192 nan 8.190 nan 0.000 0.486 184 R N 1.772 122.271 120.500 -0.002 0.000 2.410 184 R HA 0.208 4.548 4.340 0.000 0.000 0.288 184 R C -1.664 174.634 176.300 -0.003 0.000 1.051 184 R CA -1.208 54.890 56.100 -0.004 0.000 1.021 184 R CB 1.339 31.636 30.300 -0.005 0.000 1.032 184 R HN 0.159 nan 8.270 nan 0.000 0.481 185 P HA 0.016 nan 4.420 nan 0.000 0.235 185 P C -0.669 176.629 177.300 -0.004 0.000 1.177 185 P CA 0.500 63.597 63.100 -0.005 0.000 0.785 185 P CB 0.502 32.199 31.700 -0.005 0.000 0.885 186 S N -2.034 113.665 115.700 -0.002 0.000 2.565 186 S HA 0.344 4.814 4.470 0.000 0.000 0.269 186 S C 0.554 175.154 174.600 0.001 0.000 1.153 186 S CA -0.824 57.376 58.200 -0.000 0.000 0.835 186 S CB 0.678 63.878 63.200 0.001 0.000 1.122 186 S HN -0.146 nan 8.310 nan 0.000 0.462 187 L N 0.960 122.185 121.223 0.003 0.000 2.056 187 L HA 0.095 4.435 4.340 0.000 0.000 0.207 187 L C 2.949 179.821 176.870 0.003 0.000 1.078 187 L CA 1.308 56.150 54.840 0.003 0.000 0.749 187 L CB -0.400 41.662 42.059 0.004 0.000 0.901 187 L HN 0.838 nan 8.230 nan 0.000 0.433 188 R N -0.171 120.331 120.500 0.004 0.000 2.092 188 R HA -0.150 4.190 4.340 0.000 0.000 0.231 188 R C 2.283 178.584 176.300 0.002 0.000 1.119 188 R CA 1.342 57.444 56.100 0.004 0.000 0.970 188 R CB -0.230 30.073 30.300 0.005 0.000 0.864 188 R HN 0.204 nan 8.270 nan 0.000 0.440 189 V N 1.574 121.489 119.914 0.001 0.000 2.626 189 V HA -0.122 3.998 4.120 0.000 0.000 0.252 189 V C 0.785 176.878 176.094 -0.000 0.000 1.067 189 V CA 1.623 63.923 62.300 0.000 0.000 1.081 189 V CB -0.332 31.490 31.823 -0.001 0.000 0.686 189 V HN 0.396 nan 8.190 nan 0.000 0.468 190 N N 0.317 119.017 118.700 0.000 0.000 2.313 190 N HA 0.157 4.897 4.740 0.000 0.000 0.207 190 N C 1.354 176.864 175.510 -0.000 0.000 1.141 190 N CA 0.888 53.938 53.050 -0.000 0.000 0.830 190 N CB 0.641 39.127 38.487 -0.000 0.000 1.008 190 N HN 0.643 nan 8.380 nan 0.000 0.481 191 G N 0.924 109.724 108.800 0.000 0.000 2.162 191 G HA2 -0.288 3.672 3.960 0.000 0.000 0.260 191 G HA3 -0.288 3.672 3.960 0.000 0.000 0.260 191 G C 0.408 175.308 174.900 0.001 0.000 0.976 191 G CA 0.325 45.425 45.100 0.000 0.000 0.655 191 G HN 0.855 nan 8.290 nan 0.000 0.533 192 A N -1.622 121.199 122.820 0.001 0.000 2.917 192 A HA -0.069 4.251 4.320 0.000 0.000 0.286 192 A C 0.940 178.525 177.584 0.001 0.000 1.435 192 A CA 2.126 54.164 52.037 0.002 0.000 0.737 192 A CB -1.812 17.189 19.000 0.002 0.000 1.049 192 A HN 1.201 nan 8.150 nan 0.000 0.483 193 K N -0.839 119.562 120.400 0.001 0.000 2.414 193 K HA 0.527 4.847 4.320 0.000 0.000 0.204 193 K C 0.630 177.231 176.600 0.001 0.000 1.026 193 K CA 0.679 56.966 56.287 0.001 0.000 1.108 193 K CB 0.915 33.415 32.500 -0.000 0.000 0.855 193 K HN 1.041 nan 8.250 nan 0.000 0.517 194 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