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 1m1k_1_N DATA FIRST_RESID 1 DATA SEQUENCE ARSAYSYIRE AWKRPKEGQI AELMWHRMQE WRNEPAVVRI ERPTRLDRAR DATA SEQUENCE SLGYKAKQGI IVVRVAIRKG SSRRTRFNKG RRSKRMMVNR ITRKKNIQRI DATA SEQUENCE AEERANRKFP NLRVLNSYSV GEDGRHKWHE VILIDPDHPA IKSDDQLSWI DATA SEQUENCE SRTRHRLRTF RGLTSAGRRC RGLRGQGKGS EKVRPSLRVN GAKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.616 177.584 0.053 0.000 1.274 1 A CA 0.000 52.061 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 0.984 121.525 120.500 0.068 0.000 2.537 2 R HA 0.273 4.614 4.340 0.000 0.000 0.281 2 R C 0.892 177.278 176.300 0.143 0.000 0.988 2 R CA 0.871 57.021 56.100 0.083 0.000 1.077 2 R CB 0.272 30.612 30.300 0.065 0.000 0.932 2 R HN 0.913 nan 8.270 nan 0.000 0.409 3 S N 2.010 117.785 115.700 0.124 0.000 2.603 3 S HA 0.208 4.678 4.470 0.000 0.000 0.268 3 S C 1.345 176.047 174.600 0.169 0.000 1.317 3 S CA -0.291 57.974 58.200 0.107 0.000 1.012 3 S CB 1.743 65.043 63.200 0.166 0.000 0.926 3 S HN 0.660 nan 8.310 nan 0.000 0.539 4 A N 1.559 124.355 122.820 -0.039 0.000 1.908 4 A HA -0.003 4.317 4.320 0.000 0.000 0.218 4 A C 1.828 179.494 177.584 0.137 0.000 1.181 4 A CA 1.537 53.549 52.037 -0.041 0.000 0.627 4 A CB -1.553 17.266 19.000 -0.303 0.000 0.818 4 A HN 0.956 nan 8.150 nan 0.000 0.445 5 Y N 1.356 121.748 120.300 0.153 0.000 2.040 5 Y HA -0.324 4.226 4.550 0.000 0.000 0.275 5 Y C 3.145 179.113 175.900 0.113 0.000 1.171 5 Y CA 1.702 59.866 58.100 0.106 0.000 1.123 5 Y CB -0.644 37.851 38.460 0.057 0.000 0.963 5 Y HN 0.510 nan 8.280 nan 0.000 0.493 6 S N -0.364 115.484 115.700 0.247 0.000 2.428 6 S HA -0.326 4.144 4.470 0.000 0.000 0.240 6 S C 1.521 176.099 174.600 -0.036 0.000 1.036 6 S CA 1.854 60.085 58.200 0.052 0.000 1.009 6 S CB -1.174 61.987 63.200 -0.066 0.000 0.803 6 S HN 0.526 nan 8.310 nan 0.000 0.486 7 Y N 1.411 121.753 120.300 0.071 0.000 2.286 7 Y HA 0.247 4.797 4.550 0.000 0.000 0.293 7 Y C 2.333 178.287 175.900 0.090 0.000 1.124 7 Y CA 0.509 58.643 58.100 0.058 0.000 1.178 7 Y CB -0.414 38.064 38.460 0.029 0.000 1.010 7 Y HN 0.254 nan 8.280 nan 0.000 0.536 8 I N -0.349 120.383 120.570 0.270 0.000 2.252 8 I HA -0.299 3.871 4.170 0.000 0.000 0.245 8 I C 2.619 178.898 176.117 0.271 0.000 1.102 8 I CA 1.361 62.820 61.300 0.264 0.000 1.385 8 I CB -0.396 37.739 38.000 0.224 0.000 1.064 8 I HN 0.092 nan 8.210 nan 0.000 0.414 9 R N 1.140 121.742 120.500 0.170 0.000 2.080 9 R HA -0.257 4.083 4.340 0.000 0.000 0.236 9 R C 2.306 178.685 176.300 0.131 0.000 1.137 9 R CA 2.027 58.202 56.100 0.125 0.000 0.943 9 R CB -0.194 30.139 30.300 0.055 0.000 0.846 9 R HN 0.144 nan 8.270 nan 0.000 0.431 10 E N 0.079 120.317 120.200 0.063 0.000 2.130 10 E HA -0.178 4.172 4.350 0.000 0.000 0.196 10 E C 1.584 178.209 176.600 0.042 0.000 0.998 10 E CA 1.752 58.163 56.400 0.019 0.000 0.806 10 E CB -0.188 29.476 29.700 -0.061 0.000 0.738 10 E HN 0.492 nan 8.360 nan 0.000 0.459 11 A N -0.992 121.874 122.820 0.075 0.000 1.929 11 A HA -0.096 4.224 4.320 0.000 0.000 0.216 11 A C 1.822 179.343 177.584 -0.104 0.000 1.176 11 A CA 1.043 53.074 52.037 -0.010 0.000 0.628 11 A CB -0.914 18.086 19.000 -0.000 0.000 0.816 11 A HN 0.447 nan 8.150 nan 0.000 0.444 12 W N 0.462 121.766 121.300 0.007 0.000 2.800 12 W HA 0.119 4.779 4.660 -0.000 0.000 0.249 12 W C 1.954 178.479 176.519 0.009 0.000 1.294 12 W CA 0.803 58.154 57.345 0.009 0.000 1.402 12 W CB 0.194 29.655 29.460 0.001 0.000 1.126 12 W HN 0.257 nan 8.180 nan 0.000 0.652 13 K N 0.273 120.757 120.400 0.141 0.000 2.147 13 K HA -0.058 4.262 4.320 0.000 0.000 0.205 13 K C 0.572 177.199 176.600 0.045 0.000 1.049 13 K CA 0.952 57.294 56.287 0.091 0.000 0.936 13 K CB -0.081 32.449 32.500 0.050 0.000 0.722 13 K HN 0.045 nan 8.250 nan 0.000 0.446 14 R N 0.790 121.283 120.500 -0.012 0.000 2.629 14 R HA 0.139 4.479 4.340 0.000 0.000 0.277 14 R C -2.305 173.920 176.300 -0.126 0.000 1.637 14 R CA -1.098 54.975 56.100 -0.045 0.000 1.663 14 R CB 0.937 31.212 30.300 -0.042 0.000 1.228 14 R HN 0.013 nan 8.270 nan 0.000 0.632 15 P HA -0.139 nan 4.420 nan 0.000 0.234 15 P C 0.127 177.292 177.300 -0.225 0.000 1.162 15 P CA 0.998 63.892 63.100 -0.344 0.000 0.759 15 P CB 0.289 31.784 31.700 -0.343 0.000 0.813 16 K N -0.725 119.599 120.400 -0.127 0.000 2.387 16 K HA 0.144 4.464 4.320 0.000 0.000 0.203 16 K C 0.511 177.055 176.600 -0.093 0.000 1.030 16 K CA -0.030 56.205 56.287 -0.087 0.000 1.099 16 K CB 0.658 33.137 32.500 -0.036 0.000 0.863 16 K HN 0.190 nan 8.250 nan 0.000 0.529 17 E N 0.019 120.149 120.200 -0.116 0.000 2.299 17 E HA 0.332 4.682 4.350 0.000 0.000 0.260 17 E C 0.633 177.161 176.600 -0.122 0.000 0.944 17 E CA -0.443 55.897 56.400 -0.101 0.000 0.815 17 E CB 1.198 30.851 29.700 -0.079 0.000 1.252 17 E HN 0.160 nan 8.360 nan 0.000 0.418 18 G N 1.281 110.020 108.800 -0.101 0.000 2.549 18 G HA2 -0.404 3.556 3.960 0.000 0.000 0.338 18 G HA3 -0.404 3.556 3.960 0.000 0.000 0.338 18 G C 0.884 175.707 174.900 -0.128 0.000 1.342 18 G CA 1.029 46.068 45.100 -0.101 0.000 0.935 18 G HN 0.596 nan 8.290 nan 0.000 0.534 19 Q N -0.858 118.872 119.800 -0.117 0.000 2.045 19 Q HA -0.146 4.194 4.340 0.000 0.000 0.206 19 Q C 2.786 178.679 176.000 -0.179 0.000 0.991 19 Q CA 1.748 57.472 55.803 -0.132 0.000 0.851 19 Q CB -0.123 28.560 28.738 -0.092 0.000 0.911 19 Q HN 0.604 nan 8.270 nan 0.000 0.418 20 I N 0.505 120.953 120.570 -0.202 0.000 2.335 20 I HA -0.301 3.869 4.170 0.000 0.000 0.251 20 I C 2.119 178.061 176.117 -0.290 0.000 1.129 20 I CA 1.063 62.190 61.300 -0.288 0.000 1.402 20 I CB -0.151 37.568 38.000 -0.467 0.000 1.069 20 I HN 0.180 nan 8.210 nan 0.000 0.424 21 A N 0.147 122.824 122.820 -0.239 0.000 1.902 21 A HA -0.301 4.019 4.320 0.000 0.000 0.217 21 A C 2.276 179.754 177.584 -0.177 0.000 1.181 21 A CA 2.059 53.981 52.037 -0.190 0.000 0.623 21 A CB -0.660 18.247 19.000 -0.155 0.000 0.818 21 A HN 0.634 nan 8.150 nan 0.000 0.443 22 E N -0.402 119.658 120.200 -0.233 0.000 2.216 22 E HA -0.044 4.306 4.350 0.000 0.000 0.192 22 E C 1.879 178.179 176.600 -0.500 0.000 0.988 22 E CA 0.370 56.577 56.400 -0.322 0.000 0.834 22 E CB -0.139 29.354 29.700 -0.345 0.000 0.772 22 E HN 0.634 nan 8.360 nan 0.000 0.479 23 L N 0.179 121.170 121.223 -0.387 0.000 1.994 23 L HA -0.214 4.126 4.340 0.000 0.000 0.208 23 L C 2.619 179.329 176.870 -0.266 0.000 1.071 23 L CA 0.870 55.509 54.840 -0.335 0.000 0.745 23 L CB -0.458 41.481 42.059 -0.200 0.000 0.892 23 L HN 0.314 nan 8.230 nan 0.000 0.431 24 M N -1.072 118.384 119.600 -0.240 0.000 2.073 24 M HA -0.305 4.175 4.480 0.000 0.000 0.258 24 M C 2.148 178.346 176.300 -0.170 0.000 1.070 24 M CA 1.919 57.070 55.300 -0.248 0.000 1.103 24 M CB -1.603 30.900 32.600 -0.163 0.000 1.321 24 M HN 0.427 nan 8.290 nan 0.000 0.405 25 W N 0.685 121.850 121.300 -0.225 0.000 2.350 25 W HA -0.204 4.456 4.660 0.000 0.000 0.289 25 W C 2.265 178.749 176.519 -0.058 0.000 1.215 25 W CA 1.976 59.248 57.345 -0.121 0.000 1.236 25 W CB -0.395 29.015 29.460 -0.082 0.000 1.130 25 W HN 0.411 nan 8.180 nan 0.000 0.541 26 H N -1.043 118.038 119.070 0.019 0.000 2.276 26 H HA -0.024 4.532 4.556 0.000 0.000 0.307 26 H C 2.425 177.536 175.328 -0.360 0.000 1.061 26 H CA 1.215 57.189 56.048 -0.124 0.000 1.336 26 H CB -0.212 29.526 29.762 -0.040 0.000 1.396 26 H HN -0.054 nan 8.280 nan 0.000 0.503 27 R N 0.709 121.005 120.500 -0.340 0.000 2.143 27 R HA -0.223 4.117 4.340 0.000 0.000 0.239 27 R C 2.529 178.212 176.300 -1.028 0.000 1.126 27 R CA 2.113 57.727 56.100 -0.809 0.000 0.927 27 R CB -0.450 29.085 30.300 -1.274 0.000 0.860 27 R HN 0.311 nan 8.270 nan 0.000 0.433 28 M N 0.623 119.602 119.600 -1.035 0.000 2.128 28 M HA -0.355 4.125 4.480 0.000 0.000 0.253 28 M C 2.356 178.447 176.300 -0.348 0.000 1.079 28 M CA 1.868 56.761 55.300 -0.678 0.000 1.082 28 M CB -0.544 31.827 32.600 -0.382 0.000 1.335 28 M HN 0.308 nan 8.290 nan 0.000 0.401 29 Q N -0.278 119.309 119.800 -0.356 0.000 2.135 29 Q HA -0.196 4.144 4.340 0.000 0.000 0.204 29 Q C 1.789 177.704 176.000 -0.141 0.000 0.981 29 Q CA 1.507 57.163 55.803 -0.245 0.000 0.856 29 Q CB -0.115 28.428 28.738 -0.324 0.000 0.902 29 Q HN 0.625 nan 8.270 nan 0.000 0.425 30 E N -0.729 119.369 120.200 -0.169 0.000 2.170 30 E HA -0.125 4.225 4.350 0.000 0.000 0.191 30 E C 1.607 178.272 176.600 0.107 0.000 0.981 30 E CA 0.366 56.741 56.400 -0.041 0.000 0.830 30 E CB 0.070 29.739 29.700 -0.051 0.000 0.775 30 E HN 0.399 nan 8.360 nan 0.000 0.470 31 W N 1.382 122.555 121.300 -0.212 0.000 2.358 31 W HA -0.071 4.589 4.660 0.000 0.000 0.303 31 W C 2.044 178.531 176.519 -0.054 0.000 1.208 31 W CA 0.657 57.849 57.345 -0.256 0.000 1.274 31 W CB -0.759 28.255 29.460 -0.744 0.000 1.138 31 W HN 0.024 nan 8.180 nan 0.000 0.515 32 R N 0.041 120.662 120.500 0.203 0.000 2.193 32 R HA -0.121 4.219 4.340 0.000 0.000 0.229 32 R C 1.387 177.804 176.300 0.195 0.000 1.110 32 R CA 1.174 57.408 56.100 0.222 0.000 0.988 32 R CB -0.358 30.055 30.300 0.189 0.000 0.871 32 R HN 0.111 nan 8.270 nan 0.000 0.458 33 N N 0.433 119.215 118.700 0.136 0.000 2.280 33 N HA 0.010 4.750 4.740 0.000 0.000 0.192 33 N C -0.259 175.316 175.510 0.108 0.000 1.109 33 N CA 0.387 53.500 53.050 0.105 0.000 0.855 33 N CB 0.480 39.004 38.487 0.062 0.000 0.974 33 N HN 0.358 nan 8.380 nan 0.000 0.482 34 E N 1.260 121.541 120.200 0.135 0.000 2.292 34 E HA 0.270 4.620 4.350 0.000 0.000 0.258 34 E C -1.923 174.747 176.600 0.117 0.000 1.115 34 E CA -1.590 54.876 56.400 0.111 0.000 0.929 34 E CB 0.439 30.198 29.700 0.098 0.000 1.161 34 E HN 0.094 nan 8.360 nan 0.000 0.453 35 P HA 0.044 nan 4.420 nan 0.000 0.286 35 P C -0.032 177.320 177.300 0.086 0.000 1.293 35 P CA -0.084 63.060 63.100 0.074 0.000 0.770 35 P CB 0.517 32.243 31.700 0.042 0.000 1.206 36 A N -0.010 122.847 122.820 0.062 0.000 1.858 36 A HA 0.003 4.323 4.320 0.000 0.000 0.216 36 A C 1.068 178.682 177.584 0.049 0.000 1.190 36 A CA 1.537 53.608 52.037 0.056 0.000 0.617 36 A CB -0.968 18.048 19.000 0.026 0.000 0.827 36 A HN 0.354 nan 8.150 nan 0.000 0.443 37 V N 0.530 120.462 119.914 0.030 0.000 2.349 37 V HA 0.440 4.560 4.120 0.000 0.000 0.284 37 V C -0.894 175.231 176.094 0.051 0.000 1.014 37 V CA -0.448 61.876 62.300 0.040 0.000 0.826 37 V CB 1.299 33.135 31.823 0.022 0.000 1.009 37 V HN 0.126 nan 8.190 nan 0.000 0.431 38 V N 5.905 125.850 119.914 0.051 0.000 2.448 38 V HA 0.492 4.612 4.120 0.000 0.000 0.295 38 V C 0.307 176.449 176.094 0.081 0.000 1.025 38 V CA -0.747 61.586 62.300 0.055 0.000 0.859 38 V CB 1.994 33.826 31.823 0.014 0.000 0.988 38 V HN 0.879 nan 8.190 nan 0.000 0.431 39 R N 6.048 126.631 120.500 0.139 0.000 2.340 39 R HA 0.556 4.896 4.340 0.000 0.000 0.300 39 R C -0.586 175.746 176.300 0.054 0.000 1.069 39 R CA -0.281 55.891 56.100 0.121 0.000 0.984 39 R CB 0.617 31.030 30.300 0.188 0.000 1.003 39 R HN 0.788 nan 8.270 nan 0.000 0.459 40 I N 0.792 121.373 120.570 0.018 0.000 2.465 40 I HA 0.308 4.478 4.170 0.000 0.000 0.291 40 I C 0.479 176.609 176.117 0.022 0.000 1.014 40 I CA -0.872 60.441 61.300 0.021 0.000 1.093 40 I CB 2.302 40.307 38.000 0.008 0.000 1.267 40 I HN 0.696 nan 8.210 nan 0.000 0.431 41 E N 3.080 123.303 120.200 0.037 0.000 2.130 41 E HA -0.077 4.273 4.350 0.000 0.000 0.196 41 E C 0.042 176.676 176.600 0.057 0.000 0.998 41 E CA 1.233 57.660 56.400 0.045 0.000 0.806 41 E CB 0.343 30.071 29.700 0.046 0.000 0.738 41 E HN 0.472 nan 8.360 nan 0.000 0.459 42 R N 0.063 120.588 120.500 0.042 0.000 2.621 42 R HA 0.335 4.675 4.340 0.000 0.000 0.284 42 R C -2.728 173.554 176.300 -0.029 0.000 0.998 42 R CA -2.368 53.746 56.100 0.023 0.000 0.895 42 R CB 1.247 31.576 30.300 0.047 0.000 1.195 42 R HN -0.099 nan 8.270 nan 0.000 0.450 43 P HA 0.077 nan 4.420 nan 0.000 0.263 43 P C 0.468 177.745 177.300 -0.039 0.000 1.195 43 P CA 0.209 63.224 63.100 -0.141 0.000 0.762 43 P CB 0.616 32.065 31.700 -0.419 0.000 0.799 44 T N 2.549 117.135 114.554 0.054 0.000 2.915 44 T HA -0.088 4.262 4.350 0.000 0.000 0.269 44 T C 0.717 175.409 174.700 -0.014 0.000 1.071 44 T CA 1.247 63.407 62.100 0.098 0.000 1.132 44 T CB -0.180 68.822 68.868 0.224 0.000 0.878 44 T HN 0.365 nan 8.240 nan 0.000 0.479 45 R N 1.125 121.492 120.500 -0.221 0.000 2.664 45 R HA 0.385 4.725 4.340 0.000 0.000 0.281 45 R C 0.908 176.960 176.300 -0.414 0.000 1.383 45 R CA -0.227 55.594 56.100 -0.466 0.000 1.563 45 R CB 0.304 30.008 30.300 -0.993 0.000 1.131 45 R HN 0.199 nan 8.270 nan 0.000 0.599 46 L N 1.875 122.980 121.223 -0.196 0.000 2.051 46 L HA -0.305 4.035 4.340 0.000 0.000 0.214 46 L C 1.870 178.609 176.870 -0.218 0.000 1.076 46 L CA 2.083 56.825 54.840 -0.162 0.000 0.758 46 L CB -0.105 41.981 42.059 0.044 0.000 0.890 46 L HN 0.648 nan 8.230 nan 0.000 0.433 47 D N -0.970 119.329 120.400 -0.169 0.000 2.084 47 D HA -0.266 4.374 4.640 0.000 0.000 0.194 47 D C 2.103 178.237 176.300 -0.276 0.000 0.990 47 D CA 0.865 54.732 54.000 -0.222 0.000 0.826 47 D CB -0.558 40.206 40.800 -0.060 0.000 0.971 47 D HN 0.150 nan 8.370 nan 0.000 0.453 48 R N 1.219 121.497 120.500 -0.369 0.000 2.122 48 R HA -0.114 4.226 4.340 0.000 0.000 0.236 48 R C 2.523 178.595 176.300 -0.379 0.000 1.129 48 R CA 1.902 57.713 56.100 -0.481 0.000 0.925 48 R CB -1.340 28.378 30.300 -0.969 0.000 0.850 48 R HN 0.367 nan 8.270 nan 0.000 0.431 49 A N 1.245 123.807 122.820 -0.430 0.000 1.859 49 A HA -0.227 4.093 4.320 0.000 0.000 0.217 49 A C 2.311 179.895 177.584 0.000 0.000 1.198 49 A CA 2.046 53.997 52.037 -0.143 0.000 0.629 49 A CB -0.598 18.205 19.000 -0.327 0.000 0.830 49 A HN 0.394 nan 8.150 nan 0.000 0.446 50 R N -0.779 119.702 120.500 -0.032 0.000 2.103 50 R HA -0.138 4.202 4.340 0.000 0.000 0.242 50 R C 2.582 178.856 176.300 -0.044 0.000 1.142 50 R CA 1.554 57.658 56.100 0.007 0.000 0.960 50 R CB -0.620 29.583 30.300 -0.162 0.000 0.858 50 R HN 0.534 nan 8.270 nan 0.000 0.439 51 S N 0.675 116.316 115.700 -0.099 0.000 2.419 51 S HA -0.014 4.456 4.470 0.000 0.000 0.233 51 S C 1.772 176.359 174.600 -0.021 0.000 1.016 51 S CA 0.829 58.986 58.200 -0.071 0.000 0.974 51 S CB 0.012 63.157 63.200 -0.092 0.000 0.786 51 S HN 0.235 nan 8.310 nan 0.000 0.492 52 L N -0.363 120.861 121.223 0.003 0.000 2.509 52 L HA 0.263 4.603 4.340 0.000 0.000 0.222 52 L C 1.790 178.708 176.870 0.079 0.000 1.123 52 L CA 0.726 55.596 54.840 0.050 0.000 0.856 52 L CB -0.143 41.969 42.059 0.088 0.000 0.985 52 L HN 0.573 nan 8.230 nan 0.000 0.456 53 G N -1.519 107.329 108.800 0.080 0.000 2.273 53 G HA2 -0.268 3.692 3.960 0.000 0.000 0.162 53 G HA3 -0.268 3.692 3.960 0.000 0.000 0.162 53 G C 0.040 174.988 174.900 0.081 0.000 1.006 53 G CA -0.497 44.654 45.100 0.084 0.000 0.704 53 G HN 0.150 nan 8.290 nan 0.000 0.487 54 Y N 2.077 122.364 120.300 -0.022 0.000 2.550 54 Y HA 0.525 5.075 4.550 0.000 0.000 0.343 54 Y C 0.359 176.232 175.900 -0.045 0.000 1.245 54 Y CA 0.621 58.701 58.100 -0.034 0.000 1.462 54 Y CB 0.553 38.997 38.460 -0.026 0.000 1.340 54 Y HN 0.112 nan 8.280 nan 0.000 0.604 55 K N 3.502 123.357 120.400 -0.909 0.000 2.543 55 K HA 0.563 4.883 4.320 0.000 0.000 0.255 55 K C -1.545 174.497 176.600 -0.930 0.000 0.934 55 K CA -0.801 55.087 56.287 -0.666 0.000 0.810 55 K CB 1.854 34.156 32.500 -0.331 0.000 1.315 55 K HN 0.701 nan 8.250 nan 0.000 0.433 56 A N 3.530 126.029 122.820 -0.535 0.000 2.797 56 A HA 0.205 4.525 4.320 0.000 0.000 0.296 56 A C -0.270 177.178 177.584 -0.227 0.000 1.580 56 A CA 0.510 52.360 52.037 -0.312 0.000 1.277 56 A CB -0.344 18.615 19.000 -0.068 0.000 1.101 56 A HN 0.640 nan 8.150 nan 0.000 0.562 57 K N 1.119 121.359 120.400 -0.267 0.000 2.533 57 K HA 0.343 4.663 4.320 0.000 0.000 0.272 57 K C -0.735 175.734 176.600 -0.218 0.000 0.985 57 K CA -0.688 55.477 56.287 -0.204 0.000 0.876 57 K CB 1.335 33.711 32.500 -0.206 0.000 1.452 57 K HN 0.688 nan 8.250 nan 0.000 0.439 58 Q N 0.309 119.968 119.800 -0.235 0.000 2.332 58 Q HA 0.251 4.591 4.340 0.000 0.000 0.263 58 Q C 0.556 176.262 176.000 -0.489 0.000 0.979 58 Q CA 1.005 56.584 55.803 -0.374 0.000 0.885 58 Q CB 0.923 29.381 28.738 -0.465 0.000 1.218 58 Q HN 0.941 nan 8.270 nan 0.000 0.405 59 G N 2.382 110.912 108.800 -0.450 0.000 2.195 59 G HA2 -0.252 3.708 3.960 0.000 0.000 0.246 59 G HA3 -0.252 3.708 3.960 0.000 0.000 0.246 59 G C 0.076 174.850 174.900 -0.211 0.000 0.984 59 G CA -0.446 44.464 45.100 -0.317 0.000 0.633 59 G HN 0.551 nan 8.290 nan 0.000 0.525 60 I N 1.015 121.460 120.570 -0.208 0.000 2.359 60 I HA 0.621 4.791 4.170 0.000 0.000 0.294 60 I C -0.121 175.925 176.117 -0.119 0.000 0.987 60 I CA -0.961 60.239 61.300 -0.168 0.000 1.225 60 I CB 1.354 39.223 38.000 -0.219 0.000 1.366 60 I HN -0.031 nan 8.210 nan 0.000 0.466 61 I N 6.513 127.009 120.570 -0.124 0.000 2.689 61 I HA 0.492 4.662 4.170 0.000 0.000 0.299 61 I C -0.442 175.598 176.117 -0.128 0.000 1.059 61 I CA -0.604 60.602 61.300 -0.157 0.000 1.055 61 I CB 2.226 40.021 38.000 -0.342 0.000 1.243 61 I HN 0.115 nan 8.210 nan 0.000 0.425 62 V N 5.249 125.102 119.914 -0.102 0.000 2.914 62 V HA 0.820 4.940 4.120 0.000 0.000 0.314 62 V C -0.859 175.160 176.094 -0.124 0.000 1.084 62 V CA -0.739 61.501 62.300 -0.100 0.000 0.963 62 V CB 2.417 34.204 31.823 -0.059 0.000 1.025 62 V HN 0.451 nan 8.190 nan 0.000 0.432 63 V N 2.772 122.611 119.914 -0.124 0.000 2.924 63 V HA 0.497 4.617 4.120 0.000 0.000 0.300 63 V C -0.557 175.478 176.094 -0.099 0.000 1.227 63 V CA -0.846 61.417 62.300 -0.062 0.000 0.954 63 V CB 2.176 34.027 31.823 0.047 0.000 1.055 63 V HN 0.900 nan 8.190 nan 0.000 0.429 64 R N 2.309 122.745 120.500 -0.108 0.000 2.312 64 R HA 0.791 5.131 4.340 0.000 0.000 0.311 64 R C -1.479 174.786 176.300 -0.058 0.000 1.004 64 R CA -0.258 55.740 56.100 -0.170 0.000 0.902 64 R CB 1.607 31.688 30.300 -0.365 0.000 1.073 64 R HN 0.573 nan 8.270 nan 0.000 0.457 65 V N 3.272 123.185 119.914 -0.001 0.000 2.628 65 V HA 0.610 4.730 4.120 0.000 0.000 0.306 65 V C -0.270 175.883 176.094 0.099 0.000 1.045 65 V CA -0.899 61.429 62.300 0.046 0.000 0.905 65 V CB 1.680 33.511 31.823 0.013 0.000 0.997 65 V HN 0.943 nan 8.190 nan 0.000 0.436 66 A N 5.861 128.723 122.820 0.070 0.000 2.304 66 A HA 0.886 5.206 4.320 0.000 0.000 0.323 66 A C -0.820 176.712 177.584 -0.088 0.000 1.195 66 A CA -0.438 51.551 52.037 -0.080 0.000 0.826 66 A CB 0.514 19.576 19.000 0.104 0.000 1.184 66 A HN 0.596 nan 8.150 nan 0.000 0.496 67 I N 2.800 123.274 120.570 -0.160 0.000 2.647 67 I HA 0.384 4.554 4.170 0.000 0.000 0.295 67 I C 0.164 176.186 176.117 -0.158 0.000 1.078 67 I CA -0.781 60.450 61.300 -0.114 0.000 1.048 67 I CB 1.840 39.795 38.000 -0.074 0.000 1.239 67 I HN 0.939 nan 8.210 nan 0.000 0.421 68 R N 4.885 125.297 120.500 -0.146 0.000 2.590 68 R HA 0.241 4.581 4.340 0.000 0.000 0.274 68 R C -0.694 175.541 176.300 -0.109 0.000 1.061 68 R CA -0.042 55.959 56.100 -0.165 0.000 1.081 68 R CB 0.480 30.698 30.300 -0.136 0.000 0.984 68 R HN 0.539 nan 8.270 nan 0.000 0.448 69 K N 0.968 121.306 120.400 -0.103 0.000 2.098 69 K HA 0.558 4.878 4.320 0.000 0.000 0.244 69 K C 0.135 176.712 176.600 -0.038 0.000 1.014 69 K CA 0.249 56.505 56.287 -0.052 0.000 0.917 69 K CB 0.787 33.265 32.500 -0.037 0.000 1.072 69 K HN 0.946 nan 8.250 nan 0.000 0.477 70 G N 0.088 108.877 108.800 -0.017 0.000 2.498 70 G HA2 -0.179 3.781 3.960 0.000 0.000 0.651 70 G HA3 -0.179 3.781 3.960 0.000 0.000 0.651 70 G C -0.309 174.586 174.900 -0.009 0.000 1.284 70 G CA -0.393 44.700 45.100 -0.012 0.000 0.950 70 G HN 0.712 nan 8.290 nan 0.000 0.511 71 S N -0.978 114.719 115.700 -0.005 0.000 2.640 71 S HA 0.675 5.145 4.470 0.000 0.000 0.262 71 S C 1.125 175.721 174.600 -0.006 0.000 1.232 71 S CA 0.851 59.050 58.200 -0.002 0.000 0.988 71 S CB 1.185 64.386 63.200 0.002 0.000 1.034 71 S HN 2.412 nan 8.310 nan 0.000 0.569 72 S N -0.234 115.465 115.700 -0.002 0.000 2.549 72 S HA 0.200 4.670 4.470 0.000 0.000 0.286 72 S C -0.153 174.445 174.600 -0.004 0.000 1.314 72 S CA -0.460 57.738 58.200 -0.002 0.000 1.062 72 S CB -0.257 62.945 63.200 0.003 0.000 0.865 72 S HN 0.586 nan 8.310 nan 0.000 0.498 73 R N 3.051 123.546 120.500 -0.008 0.000 2.593 73 R HA 0.330 4.670 4.340 0.000 0.000 0.282 73 R C 0.226 176.523 176.300 -0.004 0.000 1.300 73 R CA 0.015 56.108 56.100 -0.010 0.000 1.221 73 R CB -0.055 30.235 30.300 -0.016 0.000 1.157 73 R HN 0.579 nan 8.270 nan 0.000 0.555 74 R N 0.670 121.171 120.500 0.001 0.000 2.664 74 R HA 0.458 4.798 4.340 0.000 0.000 0.286 74 R C -0.684 175.620 176.300 0.007 0.000 0.967 74 R CA -0.489 55.617 56.100 0.009 0.000 0.933 74 R CB 1.428 31.740 30.300 0.019 0.000 1.146 74 R HN 0.338 nan 8.270 nan 0.000 0.468 75 T N 3.018 117.578 114.554 0.010 0.000 2.882 75 T HA 0.244 4.594 4.350 0.000 0.000 0.287 75 T C 0.045 174.752 174.700 0.012 0.000 0.992 75 T CA -0.446 61.654 62.100 0.000 0.000 1.076 75 T CB 0.989 69.856 68.868 -0.003 0.000 0.961 75 T HN 0.478 nan 8.240 nan 0.000 0.490 76 R N 1.796 122.279 120.500 -0.029 0.000 2.641 76 R HA 0.289 4.629 4.340 0.000 0.000 0.269 76 R C -0.060 176.194 176.300 -0.077 0.000 1.074 76 R CA -0.583 55.480 56.100 -0.061 0.000 1.133 76 R CB 0.193 30.368 30.300 -0.209 0.000 1.029 76 R HN 0.630 nan 8.270 nan 0.000 0.488 77 F N 2.297 122.245 119.950 -0.003 0.000 2.563 77 F HA 0.187 4.714 4.527 0.000 0.000 0.363 77 F C 0.121 175.919 175.800 -0.003 0.000 1.123 77 F CA -0.577 57.421 58.000 -0.003 0.000 1.307 77 F CB 0.454 39.453 39.000 -0.002 0.000 1.115 77 F HN 0.479 nan 8.300 nan 0.000 0.592 78 N N 1.797 120.542 118.700 0.075 0.000 2.205 78 N HA 0.149 4.889 4.740 0.000 0.000 0.201 78 N C -0.528 175.041 175.510 0.100 0.000 1.128 78 N CA 0.020 53.074 53.050 0.007 0.000 0.867 78 N CB 0.255 38.741 38.487 -0.001 0.000 0.996 78 N HN 0.522 nan 8.380 nan 0.000 0.503 79 K N -0.966 119.574 120.400 0.233 0.000 2.318 79 K HA 0.472 4.792 4.320 0.000 0.000 0.265 79 K C -0.007 176.730 176.600 0.227 0.000 1.055 79 K CA -1.005 55.391 56.287 0.181 0.000 0.896 79 K CB 0.641 33.202 32.500 0.101 0.000 1.479 79 K HN -0.057 nan 8.250 nan 0.000 0.449 80 G N 0.949 109.809 108.800 0.100 0.000 2.391 80 G HA2 0.203 4.163 3.960 0.000 0.000 0.234 80 G HA3 0.203 4.163 3.960 0.000 0.000 0.234 80 G C -0.393 174.455 174.900 -0.086 0.000 1.284 80 G CA 0.387 45.501 45.100 0.023 0.000 0.873 80 G HN 0.258 nan 8.290 nan 0.000 0.549 81 R N -0.377 119.980 120.500 -0.239 0.000 2.594 81 R HA 0.299 4.639 4.340 0.000 0.000 0.265 81 R C 0.060 176.179 176.300 -0.302 0.000 1.070 81 R CA -0.845 55.042 56.100 -0.356 0.000 0.909 81 R CB 1.292 31.148 30.300 -0.739 0.000 1.243 81 R HN 0.832 nan 8.270 nan 0.000 0.455 82 R N 1.214 121.592 120.500 -0.203 0.000 2.582 82 R HA 0.257 4.597 4.340 0.000 0.000 0.271 82 R C 0.674 176.874 176.300 -0.166 0.000 1.078 82 R CA 0.194 56.207 56.100 -0.145 0.000 1.127 82 R CB 0.837 31.081 30.300 -0.093 0.000 1.038 82 R HN 0.811 nan 8.270 nan 0.000 0.500 83 S N 1.556 117.186 115.700 -0.116 0.000 2.393 83 S HA -0.294 4.176 4.470 0.000 0.000 0.234 83 S C 1.674 176.222 174.600 -0.087 0.000 1.064 83 S CA 1.393 59.538 58.200 -0.092 0.000 1.088 83 S CB -0.402 62.771 63.200 -0.046 0.000 0.939 83 S HN 0.698 nan 8.310 nan 0.000 0.448 84 K N 1.030 121.387 120.400 -0.071 0.000 2.173 84 K HA -0.051 4.269 4.320 0.000 0.000 0.207 84 K C 1.463 178.024 176.600 -0.066 0.000 1.046 84 K CA 1.110 57.364 56.287 -0.055 0.000 0.929 84 K CB -0.200 32.273 32.500 -0.046 0.000 0.720 84 K HN 0.414 nan 8.250 nan 0.000 0.453 85 R N -0.715 119.717 120.500 -0.113 0.000 2.468 85 R HA 0.218 4.558 4.340 0.000 0.000 0.280 85 R C 1.379 177.570 176.300 -0.181 0.000 0.963 85 R CA -0.029 55.999 56.100 -0.120 0.000 1.083 85 R CB 0.072 30.297 30.300 -0.125 0.000 1.200 85 R HN 0.197 nan 8.270 nan 0.000 0.541 86 M N 0.716 120.193 119.600 -0.205 0.000 2.561 86 M HA 0.181 4.661 4.480 0.000 0.000 0.238 86 M C 0.082 176.472 176.300 0.150 0.000 1.131 86 M CA 0.194 55.381 55.300 -0.189 0.000 1.046 86 M CB -0.062 32.425 32.600 -0.189 0.000 1.532 86 M HN -0.001 nan 8.290 nan 0.000 0.497 87 M N -0.860 118.779 119.600 0.065 0.000 2.248 87 M HA 0.059 4.539 4.480 0.000 0.000 0.345 87 M C 0.555 176.913 176.300 0.096 0.000 1.243 87 M CA 0.132 55.475 55.300 0.072 0.000 1.090 87 M CB 0.336 32.955 32.600 0.032 0.000 1.683 87 M HN -0.121 nan 8.290 nan 0.000 0.450 88 V N 0.480 120.439 119.914 0.075 0.000 3.261 88 V HA -0.014 4.106 4.120 0.000 0.000 0.212 88 V C 1.649 177.763 176.094 0.034 0.000 1.381 88 V CA 0.240 62.576 62.300 0.059 0.000 1.322 88 V CB -0.045 31.811 31.823 0.055 0.000 1.188 88 V HN 0.860 nan 8.190 nan 0.000 0.520 89 N N 1.312 120.030 118.700 0.030 0.000 2.142 89 N HA -0.093 4.647 4.740 0.000 0.000 0.186 89 N C 1.660 177.180 175.510 0.016 0.000 1.023 89 N CA 1.270 54.332 53.050 0.019 0.000 0.852 89 N CB -0.144 38.353 38.487 0.018 0.000 0.998 89 N HN 0.418 nan 8.380 nan 0.000 0.424 90 R N 0.263 120.774 120.500 0.019 0.000 2.310 90 R HA 0.287 4.627 4.340 0.000 0.000 0.202 90 R C 0.205 176.514 176.300 0.014 0.000 0.933 90 R CA -0.100 56.009 56.100 0.015 0.000 1.054 90 R CB 0.225 30.534 30.300 0.014 0.000 0.985 90 R HN 0.168 nan 8.270 nan 0.000 0.489 91 I N 1.850 122.430 120.570 0.016 0.000 2.441 91 I HA 0.038 4.208 4.170 0.000 0.000 0.287 91 I C 0.554 176.677 176.117 0.011 0.000 1.049 91 I CA 0.112 61.420 61.300 0.015 0.000 1.381 91 I CB 1.219 39.231 38.000 0.019 0.000 1.409 91 I HN 0.047 nan 8.210 nan 0.000 0.523 92 T N 3.830 118.389 114.554 0.009 0.000 2.893 92 T HA 0.526 4.876 4.350 0.000 0.000 0.291 92 T C -0.060 174.644 174.700 0.006 0.000 1.028 92 T CA -1.222 60.882 62.100 0.007 0.000 0.995 92 T CB 1.558 70.430 68.868 0.007 0.000 1.051 92 T HN 0.406 nan 8.240 nan 0.000 0.470 93 R N 1.719 122.221 120.500 0.003 0.000 2.738 93 R HA 0.238 4.578 4.340 0.000 0.000 0.268 93 R C 0.637 176.939 176.300 0.003 0.000 1.062 93 R CA -0.452 55.650 56.100 0.003 0.000 1.158 93 R CB 0.574 30.874 30.300 -0.000 0.000 1.046 93 R HN 0.765 nan 8.270 nan 0.000 0.493 94 K N 0.745 121.148 120.400 0.004 0.000 2.404 94 K HA 0.035 4.355 4.320 0.000 0.000 0.194 94 K C 0.452 177.054 176.600 0.002 0.000 1.023 94 K CA 0.376 56.665 56.287 0.004 0.000 1.094 94 K CB 0.336 32.840 32.500 0.006 0.000 0.841 94 K HN 0.290 nan 8.250 nan 0.000 0.523 95 K N 2.700 123.099 120.400 -0.001 0.000 2.394 95 K HA 0.077 4.397 4.320 0.000 0.000 0.260 95 K C -0.638 175.953 176.600 -0.015 0.000 0.967 95 K CA -0.666 55.617 56.287 -0.007 0.000 0.855 95 K CB 0.728 33.225 32.500 -0.005 0.000 1.101 95 K HN 0.040 nan 8.250 nan 0.000 0.433 96 N N 4.532 123.221 118.700 -0.018 0.000 2.344 96 N HA -0.082 4.658 4.740 0.000 0.000 0.236 96 N C 1.167 176.646 175.510 -0.053 0.000 1.279 96 N CA 0.172 53.209 53.050 -0.021 0.000 0.882 96 N CB 0.521 39.003 38.487 -0.009 0.000 1.110 96 N HN 0.583 nan 8.380 nan 0.000 0.436 97 I N -0.122 120.420 120.570 -0.047 0.000 2.208 97 I HA -0.338 3.832 4.170 0.000 0.000 0.245 97 I C 2.682 178.655 176.117 -0.240 0.000 1.097 97 I CA 1.526 62.773 61.300 -0.087 0.000 1.363 97 I CB -0.356 37.632 38.000 -0.019 0.000 1.051 97 I HN 0.679 nan 8.210 nan 0.000 0.413 98 Q N 1.199 120.801 119.800 -0.331 0.000 2.112 98 Q HA -0.296 4.044 4.340 0.000 0.000 0.206 98 Q C 2.302 178.088 176.000 -0.357 0.000 0.987 98 Q CA 1.949 57.359 55.803 -0.655 0.000 0.858 98 Q CB -0.097 28.455 28.738 -0.309 0.000 0.905 98 Q HN 0.303 nan 8.270 nan 0.000 0.420 99 R N -0.139 120.247 120.500 -0.190 0.000 2.148 99 R HA -0.016 4.324 4.340 0.000 0.000 0.227 99 R C 2.102 178.328 176.300 -0.123 0.000 1.103 99 R CA 1.141 57.162 56.100 -0.132 0.000 0.983 99 R CB -0.093 30.160 30.300 -0.078 0.000 0.874 99 R HN 0.390 nan 8.270 nan 0.000 0.451 100 I N 0.001 120.499 120.570 -0.119 0.000 2.202 100 I HA -0.233 3.937 4.170 0.000 0.000 0.242 100 I C 2.391 178.451 176.117 -0.095 0.000 1.091 100 I CA 1.186 62.437 61.300 -0.081 0.000 1.368 100 I CB -0.438 37.520 38.000 -0.070 0.000 1.058 100 I HN 0.267 nan 8.210 nan 0.000 0.410 101 A N 0.709 123.435 122.820 -0.156 0.000 1.865 101 A HA -0.257 4.063 4.320 0.000 0.000 0.217 101 A C 2.200 179.718 177.584 -0.111 0.000 1.191 101 A CA 1.868 53.823 52.037 -0.137 0.000 0.623 101 A CB -0.727 18.144 19.000 -0.215 0.000 0.826 101 A HN 0.440 nan 8.150 nan 0.000 0.444 102 E N -0.455 119.656 120.200 -0.148 0.000 2.065 102 E HA -0.271 4.079 4.350 0.000 0.000 0.201 102 E C 2.073 178.592 176.600 -0.135 0.000 1.016 102 E CA 1.677 57.996 56.400 -0.135 0.000 0.818 102 E CB -0.288 29.321 29.700 -0.152 0.000 0.749 102 E HN 0.747 nan 8.360 nan 0.000 0.453 103 E N 0.368 120.482 120.200 -0.144 0.000 2.058 103 E HA -0.200 4.150 4.350 0.000 0.000 0.194 103 E C 2.215 178.834 176.600 0.032 0.000 0.997 103 E CA 0.983 57.309 56.400 -0.124 0.000 0.801 103 E CB -0.068 29.628 29.700 -0.005 0.000 0.746 103 E HN 0.171 nan 8.360 nan 0.000 0.450 104 R N 0.240 120.757 120.500 0.028 0.000 2.096 104 R HA -0.113 4.227 4.340 0.000 0.000 0.235 104 R C 2.333 178.665 176.300 0.054 0.000 1.127 104 R CA 0.998 57.125 56.100 0.045 0.000 0.968 104 R CB -0.271 30.037 30.300 0.014 0.000 0.861 104 R HN 0.111 nan 8.270 nan 0.000 0.440 105 A N 1.673 124.524 122.820 0.052 0.000 1.858 105 A HA -0.221 4.099 4.320 0.000 0.000 0.216 105 A C 2.022 179.738 177.584 0.219 0.000 1.190 105 A CA 1.469 53.588 52.037 0.136 0.000 0.617 105 A CB -0.765 18.291 19.000 0.094 0.000 0.827 105 A HN 0.322 nan 8.150 nan 0.000 0.443 106 N N -0.016 118.759 118.700 0.125 0.000 2.061 106 N HA -0.214 4.526 4.740 0.000 0.000 0.193 106 N C 1.918 177.571 175.510 0.238 0.000 1.030 106 N CA 1.705 54.848 53.050 0.155 0.000 0.856 106 N CB -0.317 38.139 38.487 -0.051 0.000 1.023 106 N HN 0.491 nan 8.380 nan 0.000 0.424 107 R N 0.263 120.908 120.500 0.242 0.000 2.127 107 R HA -0.080 4.260 4.340 0.000 0.000 0.238 107 R C 1.877 178.195 176.300 0.030 0.000 1.134 107 R CA 0.984 57.193 56.100 0.181 0.000 0.975 107 R CB -0.024 30.365 30.300 0.148 0.000 0.865 107 R HN 0.192 nan 8.270 nan 0.000 0.447 108 K N -0.001 120.365 120.400 -0.058 0.000 2.148 108 K HA -0.054 4.266 4.320 0.000 0.000 0.204 108 K C 0.614 176.873 176.600 -0.569 0.000 1.050 108 K CA 1.044 57.112 56.287 -0.365 0.000 0.942 108 K CB 0.024 32.203 32.500 -0.534 0.000 0.724 108 K HN 0.129 nan 8.250 nan 0.000 0.446 109 F N 2.120 122.090 119.950 0.034 0.000 2.389 109 F HA 0.246 4.773 4.527 0.000 0.000 0.327 109 F C -1.518 174.308 175.800 0.044 0.000 1.204 109 F CA -2.378 55.639 58.000 0.028 0.000 1.209 109 F CB 1.062 40.070 39.000 0.014 0.000 1.460 109 F HN -0.096 nan 8.300 nan 0.000 0.537 110 P HA -0.266 nan 4.420 nan 0.000 0.218 110 P C 0.897 178.271 177.300 0.122 0.000 1.147 110 P CA 1.697 64.869 63.100 0.121 0.000 0.827 110 P CB 0.238 31.974 31.700 0.060 0.000 0.778 111 N N -0.546 118.230 118.700 0.126 0.000 2.405 111 N HA 0.004 4.744 4.740 0.000 0.000 0.175 111 N C 0.877 176.436 175.510 0.082 0.000 1.051 111 N CA 0.190 53.296 53.050 0.094 0.000 0.899 111 N CB -0.595 37.941 38.487 0.081 0.000 1.000 111 N HN 0.207 nan 8.380 nan 0.000 0.451 112 L N 0.558 121.843 121.223 0.104 0.000 2.431 112 L HA 0.452 4.792 4.340 0.000 0.000 0.260 112 L C 0.392 177.287 176.870 0.041 0.000 1.098 112 L CA -0.807 54.057 54.840 0.040 0.000 0.800 112 L CB 0.733 42.787 42.059 -0.009 0.000 1.210 112 L HN -0.100 nan 8.230 nan 0.000 0.465 113 R N -0.076 120.413 120.500 -0.018 0.000 2.621 113 R HA 0.482 4.822 4.340 0.000 0.000 0.292 113 R C -1.299 174.964 176.300 -0.062 0.000 0.969 113 R CA -0.909 55.177 56.100 -0.022 0.000 0.887 113 R CB 2.339 32.618 30.300 -0.035 0.000 1.180 113 R HN 0.257 nan 8.270 nan 0.000 0.450 114 V N 4.524 124.403 119.914 -0.058 0.000 2.521 114 V HA -0.050 4.070 4.120 0.000 0.000 0.286 114 V C 1.203 177.278 176.094 -0.030 0.000 1.034 114 V CA 0.208 62.470 62.300 -0.064 0.000 1.045 114 V CB 0.946 32.715 31.823 -0.090 0.000 0.974 114 V HN 0.669 nan 8.190 nan 0.000 0.480 115 L N 4.107 125.315 121.223 -0.025 0.000 2.200 115 L HA 0.354 4.694 4.340 0.000 0.000 0.200 115 L C 0.713 177.626 176.870 0.071 0.000 1.072 115 L CA 1.565 56.425 54.840 0.033 0.000 0.787 115 L CB 0.239 42.302 42.059 0.007 0.000 0.957 115 L HN 0.843 nan 8.230 nan 0.000 0.459 116 N N -1.238 117.482 118.700 0.035 0.000 3.465 116 N HA 0.190 4.930 4.740 0.000 0.000 0.244 116 N C -1.568 173.947 175.510 0.008 0.000 1.454 116 N CA 0.443 53.518 53.050 0.041 0.000 0.865 116 N CB 1.542 40.077 38.487 0.080 0.000 1.439 116 N HN 0.157 nan 8.380 nan 0.000 0.480 117 S N -0.421 115.291 115.700 0.020 0.000 2.587 117 S HA 0.777 5.247 4.470 0.000 0.000 0.269 117 S C -1.815 172.812 174.600 0.044 0.000 1.154 117 S CA -0.703 57.457 58.200 -0.066 0.000 0.824 117 S CB 1.642 64.780 63.200 -0.104 0.000 1.118 117 S HN 0.638 nan 8.310 nan 0.000 0.462 118 Y N -1.271 119.043 120.300 0.024 0.000 2.655 118 Y HA 0.845 5.395 4.550 0.000 0.000 0.336 118 Y C -0.245 175.654 175.900 -0.001 0.000 1.154 118 Y CA -0.967 57.140 58.100 0.011 0.000 1.055 118 Y CB 0.878 39.282 38.460 -0.093 0.000 1.295 118 Y HN 0.843 nan 8.280 nan 0.000 0.465 119 S N 0.203 115.988 115.700 0.142 0.000 2.601 119 S HA 0.561 5.031 4.470 0.000 0.000 0.271 119 S C -0.139 174.451 174.600 -0.016 0.000 1.305 119 S CA 0.052 58.159 58.200 -0.154 0.000 1.022 119 S CB 0.723 63.827 63.200 -0.160 0.000 0.940 119 S HN 1.427 nan 8.310 nan 0.000 0.525 120 V N 0.942 120.856 119.914 -0.000 0.000 2.872 120 V HA 0.725 4.845 4.120 0.000 0.000 0.367 120 V C 0.605 177.034 176.094 0.558 0.000 1.343 120 V CA 0.126 62.531 62.300 0.174 0.000 1.219 120 V CB -0.762 31.134 31.823 0.121 0.000 1.308 120 V HN 1.453 nan 8.190 nan 0.000 0.610 121 G N 1.015 110.099 108.800 0.474 0.000 2.660 121 G HA2 0.115 4.075 3.960 0.000 0.000 0.247 121 G HA3 0.115 4.075 3.960 0.000 0.000 0.247 121 G C -0.578 174.632 174.900 0.515 0.000 1.328 121 G CA 0.173 45.573 45.100 0.500 0.000 0.884 121 G HN 1.825 nan 8.290 nan 0.000 0.531 122 E N -0.756 119.753 120.200 0.515 0.000 2.388 122 E HA 0.551 4.901 4.350 0.000 0.000 0.281 122 E C -0.702 176.150 176.600 0.421 0.000 1.046 122 E CA -0.186 56.483 56.400 0.449 0.000 0.825 122 E CB 1.462 31.278 29.700 0.195 0.000 1.243 122 E HN 0.802 nan 8.360 nan 0.000 0.438 123 D N 1.525 122.161 120.400 0.394 0.000 2.494 123 D HA 0.326 4.966 4.640 0.000 0.000 0.256 123 D C 1.357 177.767 176.300 0.184 0.000 1.197 123 D CA 0.125 54.317 54.000 0.319 0.000 1.096 123 D CB -0.571 40.477 40.800 0.412 0.000 1.191 123 D HN 0.524 nan 8.370 nan 0.000 0.608 124 G N -1.293 107.604 108.800 0.161 0.000 2.432 124 G HA2 -0.192 3.768 3.960 0.000 0.000 0.219 124 G HA3 -0.192 3.768 3.960 0.000 0.000 0.219 124 G C 1.295 176.227 174.900 0.053 0.000 1.135 124 G CA 1.134 46.293 45.100 0.098 0.000 0.767 124 G HN 0.609 nan 8.290 nan 0.000 0.550 125 R N -1.595 118.929 120.500 0.040 0.000 2.568 125 R HA 0.296 4.636 4.340 0.000 0.000 0.254 125 R C 0.107 176.299 176.300 -0.181 0.000 0.925 125 R CA -0.387 55.670 56.100 -0.072 0.000 1.025 125 R CB 0.148 30.376 30.300 -0.120 0.000 1.428 125 R HN 0.357 nan 8.270 nan 0.000 0.573 126 H N 0.975 119.872 119.070 -0.289 0.000 2.530 126 H HA 0.557 5.113 4.556 0.000 0.000 0.342 126 H C -0.803 174.192 175.328 -0.556 0.000 1.312 126 H CA -0.393 55.292 56.048 -0.605 0.000 1.376 126 H CB 1.142 30.064 29.762 -1.400 0.000 1.692 126 H HN -0.161 nan 8.280 nan 0.000 0.622 127 K N 0.841 120.954 120.400 -0.480 0.000 2.565 127 K HA 0.156 4.476 4.320 0.000 0.000 0.251 127 K C -1.561 174.892 176.600 -0.246 0.000 0.956 127 K CA -0.609 55.561 56.287 -0.195 0.000 0.809 127 K CB 2.040 34.553 32.500 0.021 0.000 1.267 127 K HN 0.450 nan 8.250 nan 0.000 0.438 128 W N 1.633 122.953 121.300 0.034 0.000 2.627 128 W HA 0.379 5.039 4.660 0.000 0.000 0.339 128 W C -0.119 176.284 176.519 -0.194 0.000 1.058 128 W CA -0.412 56.892 57.345 -0.069 0.000 1.223 128 W CB 1.815 31.124 29.460 -0.252 0.000 1.389 128 W HN 0.630 nan 8.180 nan 0.000 0.541 129 H N -0.008 119.075 119.070 0.022 0.000 2.974 129 H HA 0.215 4.771 4.556 0.000 0.000 0.366 129 H C -1.101 174.064 175.328 -0.272 0.000 1.155 129 H CA -0.703 55.268 56.048 -0.127 0.000 1.186 129 H CB 2.169 31.864 29.762 -0.112 0.000 1.799 129 H HN 0.206 nan 8.280 nan 0.000 0.541 130 E N 1.692 121.628 120.200 -0.441 0.000 2.156 130 E HA 0.459 4.809 4.350 0.000 0.000 0.279 130 E C -0.824 175.452 176.600 -0.540 0.000 0.965 130 E CA -0.737 55.334 56.400 -0.549 0.000 0.789 130 E CB 1.695 30.947 29.700 -0.748 0.000 1.098 130 E HN 0.192 nan 8.360 nan 0.000 0.397 131 V N 5.165 124.907 119.914 -0.286 0.000 2.435 131 V HA 0.345 4.465 4.120 0.000 0.000 0.290 131 V C 0.022 176.022 176.094 -0.157 0.000 1.030 131 V CA -0.690 61.491 62.300 -0.199 0.000 0.881 131 V CB 1.327 33.078 31.823 -0.120 0.000 0.983 131 V HN 0.602 nan 8.190 nan 0.000 0.445 132 I N 5.910 126.420 120.570 -0.101 0.000 2.325 132 I HA 0.387 4.557 4.170 0.000 0.000 0.291 132 I C -0.625 175.448 176.117 -0.075 0.000 1.019 132 I CA -0.109 61.165 61.300 -0.044 0.000 1.302 132 I CB 0.978 39.007 38.000 0.049 0.000 1.401 132 I HN 0.372 nan 8.210 nan 0.000 0.485 133 L N 7.313 128.461 121.223 -0.125 0.000 2.319 133 L HA 0.616 4.956 4.340 0.000 0.000 0.267 133 L C -0.469 176.309 176.870 -0.153 0.000 1.011 133 L CA -0.606 54.143 54.840 -0.153 0.000 0.818 133 L CB 1.740 43.656 42.059 -0.237 0.000 1.316 133 L HN 0.322 nan 8.230 nan 0.000 0.432 134 I N 0.546 121.027 120.570 -0.149 0.000 2.582 134 I HA 0.257 4.427 4.170 0.000 0.000 0.292 134 I C -0.889 175.150 176.117 -0.128 0.000 1.066 134 I CA -0.518 60.686 61.300 -0.160 0.000 1.053 134 I CB 1.894 39.766 38.000 -0.213 0.000 1.241 134 I HN 0.546 nan 8.210 nan 0.000 0.421 135 D N 8.193 128.528 120.400 -0.109 0.000 2.441 135 D HA 0.248 4.888 4.640 0.000 0.000 0.221 135 D C -1.605 174.669 176.300 -0.044 0.000 1.156 135 D CA -1.916 52.054 54.000 -0.049 0.000 0.896 135 D CB 1.564 42.357 40.800 -0.012 0.000 1.028 135 D HN 0.224 nan 8.370 nan 0.000 0.509 136 P HA -0.031 nan 4.420 nan 0.000 0.239 136 P C 0.128 177.411 177.300 -0.028 0.000 1.184 136 P CA 0.535 63.594 63.100 -0.068 0.000 0.760 136 P CB 0.642 32.302 31.700 -0.066 0.000 0.884 137 D N -2.436 117.965 120.400 0.002 0.000 2.417 137 D HA -0.008 4.633 4.640 0.000 0.000 0.207 137 D C 0.558 176.860 176.300 0.003 0.000 1.075 137 D CA 0.166 54.167 54.000 0.002 0.000 0.851 137 D CB -0.106 40.697 40.800 0.005 0.000 0.976 137 D HN 0.285 nan 8.370 nan 0.000 0.505 138 H N 2.793 121.835 119.070 -0.047 0.000 2.742 138 H HA 0.146 4.702 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 -1.493 54.529 56.048 -0.044 0.000 1.446 138 H CB 1.251 30.983 29.762 -0.051 0.000 1.462 138 H HN -0.062 nan 8.280 nan 0.000 0.499 139 P HA 0.053 nan 4.420 nan 0.000 0.271 139 P C 0.317 177.725 177.300 0.180 0.000 1.244 139 P CA 1.270 64.370 63.100 -0.002 0.000 0.793 139 P CB 1.180 32.834 31.700 -0.078 0.000 0.984 140 A N 0.269 123.147 122.820 0.096 0.000 3.558 140 A HA -0.214 4.106 4.320 0.000 0.000 0.227 140 A C 1.426 179.018 177.584 0.014 0.000 0.781 140 A CA 1.128 53.213 52.037 0.080 0.000 1.717 140 A CB -2.722 16.366 19.000 0.146 0.000 0.951 140 A HN 0.444 nan 8.150 nan 0.000 0.682 141 I N -0.876 119.708 120.570 0.023 0.000 3.039 141 I HA 0.021 4.191 4.170 0.000 0.000 0.270 141 I C 2.149 178.232 176.117 -0.056 0.000 1.150 141 I CA 0.993 62.261 61.300 -0.054 0.000 1.448 141 I CB -0.202 37.753 38.000 -0.075 0.000 1.197 141 I HN 0.309 nan 8.210 nan 0.000 0.450 142 K N 0.592 120.977 120.400 -0.025 0.000 2.209 142 K HA -0.069 4.251 4.320 0.000 0.000 0.204 142 K C 1.709 178.297 176.600 -0.020 0.000 1.048 142 K CA 1.351 57.621 56.287 -0.030 0.000 0.940 142 K CB -0.053 32.436 32.500 -0.019 0.000 0.729 142 K HN 0.142 nan 8.250 nan 0.000 0.451 143 S N 0.513 116.206 115.700 -0.010 0.000 2.556 143 S HA -0.001 4.469 4.470 0.000 0.000 0.216 143 S C 0.036 174.631 174.600 -0.008 0.000 0.970 143 S CA -0.185 58.012 58.200 -0.005 0.000 0.912 143 S CB 0.126 63.326 63.200 0.001 0.000 0.790 143 S HN 0.226 nan 8.310 nan 0.000 0.504 144 D N 2.075 122.462 120.400 -0.021 0.000 2.295 144 D HA 0.079 4.719 4.640 0.000 0.000 0.248 144 D C -0.060 176.239 176.300 -0.003 0.000 1.154 144 D CA -0.130 53.857 54.000 -0.022 0.000 0.857 144 D CB 0.798 41.569 40.800 -0.049 0.000 1.117 144 D HN -0.019 nan 8.370 nan 0.000 0.468 145 D N 2.628 123.038 120.400 0.017 0.000 2.392 145 D HA -0.091 4.549 4.640 0.000 0.000 0.228 145 D C 0.970 177.317 176.300 0.079 0.000 1.003 145 D CA 0.808 54.834 54.000 0.043 0.000 0.917 145 D CB 0.553 41.374 40.800 0.035 0.000 0.890 145 D HN 0.627 nan 8.370 nan 0.000 0.532 146 Q N -0.825 119.018 119.800 0.071 0.000 2.280 146 Q HA 0.229 4.569 4.340 0.000 0.000 0.228 146 Q C 1.651 177.765 176.000 0.191 0.000 0.857 146 Q CA 0.109 55.989 55.803 0.128 0.000 0.939 146 Q CB 1.277 30.059 28.738 0.074 0.000 1.114 146 Q HN 0.218 nan 8.270 nan 0.000 0.514 147 L N -0.392 120.838 121.223 0.011 0.000 2.902 147 L HA 0.097 4.437 4.340 0.000 0.000 0.254 147 L C 2.094 178.656 176.870 -0.513 0.000 1.115 147 L CA 0.414 55.084 54.840 -0.284 0.000 0.947 147 L CB 0.256 42.167 42.059 -0.247 0.000 1.369 147 L HN 0.081 nan 8.230 nan 0.000 0.538 148 S N 1.245 116.825 115.700 -0.200 0.000 2.413 148 S HA -0.255 4.215 4.470 0.000 0.000 0.237 148 S C 1.818 176.316 174.600 -0.170 0.000 1.044 148 S CA 1.580 59.688 58.200 -0.154 0.000 1.024 148 S CB -0.953 62.232 63.200 -0.025 0.000 0.829 148 S HN 0.682 nan 8.310 nan 0.000 0.475 149 W N 1.149 122.433 121.300 -0.027 0.000 2.341 149 W HA 0.006 4.666 4.660 0.000 0.000 0.283 149 W C 1.755 178.243 176.519 -0.053 0.000 1.215 149 W CA 0.442 57.776 57.345 -0.019 0.000 1.211 149 W CB -0.851 28.593 29.460 -0.027 0.000 1.131 149 W HN 0.373 nan 8.180 nan 0.000 0.552 150 I N 1.397 121.322 120.570 -1.075 0.000 3.564 150 I HA -0.119 4.051 4.170 0.000 0.000 0.294 150 I C 1.887 177.777 176.117 -0.378 0.000 1.289 150 I CA 0.581 61.253 61.300 -1.047 0.000 1.325 150 I CB 0.001 37.071 38.000 -1.551 0.000 1.039 150 I HN -0.174 nan 8.210 nan 0.000 0.474 151 S N 0.534 116.097 115.700 -0.229 0.000 2.470 151 S HA 0.134 4.604 4.470 0.000 0.000 0.225 151 S C 0.710 175.317 174.600 0.011 0.000 1.006 151 S CA -0.184 57.959 58.200 -0.096 0.000 0.934 151 S CB -0.007 63.144 63.200 -0.081 0.000 0.778 151 S HN 0.311 nan 8.310 nan 0.000 0.517 152 R N 1.760 122.309 120.500 0.081 0.000 2.619 152 R HA 0.016 4.356 4.340 0.000 0.000 0.268 152 R C 1.255 177.631 176.300 0.127 0.000 0.990 152 R CA 0.312 56.492 56.100 0.134 0.000 1.092 152 R CB -0.558 29.879 30.300 0.228 0.000 0.935 152 R HN 0.123 nan 8.270 nan 0.000 0.415 153 T N 2.681 117.284 114.554 0.082 0.000 2.788 153 T HA -0.120 4.230 4.350 0.000 0.000 0.268 153 T C 1.610 176.347 174.700 0.061 0.000 1.044 153 T CA 1.308 63.445 62.100 0.063 0.000 1.139 153 T CB -0.014 68.878 68.868 0.040 0.000 0.867 153 T HN 0.463 nan 8.240 nan 0.000 0.454 154 R N 0.301 120.828 120.500 0.046 0.000 2.341 154 R HA -0.037 4.303 4.340 0.000 0.000 0.213 154 R C 1.378 177.614 176.300 -0.107 0.000 1.082 154 R CA 0.721 56.803 56.100 -0.031 0.000 1.017 154 R CB -0.117 30.142 30.300 -0.068 0.000 0.860 154 R HN 0.460 nan 8.270 nan 0.000 0.473 155 H N 0.031 119.153 119.070 0.088 0.000 2.542 155 H HA 0.188 4.744 4.556 0.000 0.000 0.283 155 H C -0.045 175.330 175.328 0.079 0.000 1.059 155 H CA -0.149 55.961 56.048 0.104 0.000 1.162 155 H CB 0.366 30.211 29.762 0.139 0.000 1.539 155 H HN -0.012 nan 8.280 nan 0.000 0.543 156 R N 1.070 121.654 120.500 0.141 0.000 2.502 156 R HA 0.009 4.349 4.340 0.000 0.000 0.292 156 R C 0.446 176.838 176.300 0.153 0.000 0.998 156 R CA -0.044 56.130 56.100 0.124 0.000 1.056 156 R CB 0.400 30.751 30.300 0.085 0.000 0.939 156 R HN 0.258 nan 8.270 nan 0.000 0.411 157 L N 2.917 124.255 121.223 0.192 0.000 3.677 157 L HA -0.331 4.009 4.340 0.000 0.000 0.464 157 L C 1.425 178.419 176.870 0.207 0.000 1.278 157 L CA 0.394 55.412 54.840 0.296 0.000 0.806 157 L CB -1.269 41.056 42.059 0.444 0.000 1.610 157 L HN 0.769 nan 8.230 nan 0.000 0.867 158 R N -0.324 120.261 120.500 0.142 0.000 2.094 158 R HA -0.215 4.125 4.340 0.000 0.000 0.239 158 R C 2.128 178.439 176.300 0.018 0.000 1.137 158 R CA 2.063 58.245 56.100 0.137 0.000 0.943 158 R CB -0.836 29.593 30.300 0.215 0.000 0.850 158 R HN 0.752 nan 8.270 nan 0.000 0.433 159 T N 0.267 114.732 114.554 -0.148 0.000 2.665 159 T HA -0.178 4.172 4.350 0.000 0.000 0.268 159 T C 1.793 176.342 174.700 -0.252 0.000 1.035 159 T CA 1.508 63.433 62.100 -0.291 0.000 1.151 159 T CB -0.741 67.781 68.868 -0.576 0.000 0.862 159 T HN 0.218 nan 8.240 nan 0.000 0.438 160 F N 1.800 121.770 119.950 0.032 0.000 2.494 160 F HA 0.134 4.661 4.527 0.000 0.000 0.298 160 F C 2.631 178.442 175.800 0.019 0.000 1.106 160 F CA 0.439 58.452 58.000 0.021 0.000 1.452 160 F CB -0.388 38.624 39.000 0.019 0.000 1.085 160 F HN 0.047 nan 8.300 nan 0.000 0.569 161 R N -0.372 120.217 120.500 0.149 0.000 2.437 161 R HA 0.245 4.585 4.340 0.000 0.000 0.257 161 R C 1.378 177.711 176.300 0.055 0.000 0.927 161 R CA 0.508 56.667 56.100 0.099 0.000 1.078 161 R CB 0.593 30.946 30.300 0.088 0.000 1.161 161 R HN 0.247 nan 8.270 nan 0.000 0.529 162 G N 1.555 110.375 108.800 0.034 0.000 2.153 162 G HA2 -0.262 3.698 3.960 0.000 0.000 0.252 162 G HA3 -0.262 3.698 3.960 0.000 0.000 0.252 162 G C 0.586 175.500 174.900 0.022 0.000 0.994 162 G CA 0.025 45.134 45.100 0.015 0.000 0.698 162 G HN 0.277 nan 8.290 nan 0.000 0.521 163 L N 0.247 121.495 121.223 0.043 0.000 2.610 163 L HA 0.111 4.451 4.340 0.000 0.000 0.232 163 L C 1.965 178.879 176.870 0.073 0.000 1.149 163 L CA 0.608 55.489 54.840 0.069 0.000 0.872 163 L CB -0.382 41.749 42.059 0.120 0.000 0.992 163 L HN 0.306 nan 8.230 nan 0.000 0.447 164 T N -0.558 114.020 114.554 0.040 0.000 2.698 164 T HA 0.034 4.384 4.350 0.000 0.000 0.295 164 T C 1.487 176.199 174.700 0.021 0.000 1.007 164 T CA 0.397 62.515 62.100 0.030 0.000 0.980 164 T CB 1.242 70.102 68.868 -0.013 0.000 1.036 164 T HN 0.397 nan 8.240 nan 0.000 0.526 165 S N 1.707 117.419 115.700 0.021 0.000 2.462 165 S HA -0.204 4.266 4.470 0.000 0.000 0.219 165 S C 2.353 176.958 174.600 0.009 0.000 1.048 165 S CA 1.259 59.469 58.200 0.017 0.000 1.119 165 S CB -1.313 61.902 63.200 0.026 0.000 1.100 165 S HN 0.837 nan 8.310 nan 0.000 0.411 166 A N 2.062 124.884 122.820 0.003 0.000 2.032 166 A HA 0.105 4.425 4.320 0.000 0.000 0.221 166 A C 2.341 179.920 177.584 -0.008 0.000 1.165 166 A CA 1.935 53.970 52.037 -0.003 0.000 0.645 166 A CB -1.906 17.081 19.000 -0.022 0.000 0.807 166 A HN 0.780 nan 8.150 nan 0.000 0.453 167 G N -0.393 108.401 108.800 -0.011 0.000 2.511 167 G HA2 -0.262 3.698 3.960 0.000 0.000 0.216 167 G HA3 -0.262 3.698 3.960 0.000 0.000 0.216 167 G C 1.746 176.647 174.900 0.001 0.000 1.218 167 G CA 1.022 46.117 45.100 -0.007 0.000 0.788 167 G HN 0.567 nan 8.290 nan 0.000 0.560 168 R N -0.024 120.479 120.500 0.004 0.000 2.081 168 R HA 0.031 4.371 4.340 0.000 0.000 0.235 168 R C 2.887 179.189 176.300 0.003 0.000 1.131 168 R CA 1.189 57.291 56.100 0.004 0.000 0.960 168 R CB -0.236 30.065 30.300 0.002 0.000 0.856 168 R HN 0.288 nan 8.270 nan 0.000 0.436 169 R N -0.168 120.335 120.500 0.004 0.000 2.073 169 R HA -0.156 4.184 4.340 0.000 0.000 0.234 169 R C 2.562 178.866 176.300 0.007 0.000 1.134 169 R CA 1.549 57.653 56.100 0.007 0.000 0.952 169 R CB -0.866 29.440 30.300 0.011 0.000 0.850 169 R HN 0.329 nan 8.270 nan 0.000 0.433 170 C N 1.127 120.430 119.300 0.005 0.000 2.419 170 C HA -0.026 4.434 4.460 0.000 0.000 0.281 170 C C 2.197 177.189 174.990 0.004 0.000 1.336 170 C CA 0.585 59.605 59.018 0.004 0.000 1.770 170 C CB -0.877 26.862 27.740 -0.002 0.000 1.929 170 C HN 0.334 nan 8.230 nan 0.000 0.509 171 R N -0.036 120.467 120.500 0.004 0.000 2.313 171 R HA 0.162 4.502 4.340 0.000 0.000 0.199 171 R C 1.669 177.972 176.300 0.004 0.000 0.958 171 R CA 0.719 56.821 56.100 0.005 0.000 1.047 171 R CB -0.297 30.006 30.300 0.005 0.000 0.955 171 R HN 0.702 nan 8.270 nan 0.000 0.481 172 G N 0.959 109.762 108.800 0.004 0.000 2.143 172 G HA2 -0.264 3.696 3.960 0.000 0.000 0.248 172 G HA3 -0.264 3.696 3.960 0.000 0.000 0.248 172 G C 0.523 175.425 174.900 0.002 0.000 0.991 172 G CA -0.045 45.057 45.100 0.004 0.000 0.689 172 G HN 0.325 nan 8.290 nan 0.000 0.522 173 L N -0.656 120.568 121.223 0.001 0.000 2.591 173 L HA 0.224 4.564 4.340 0.000 0.000 0.228 173 L C 2.807 179.676 176.870 -0.002 0.000 1.133 173 L CA 0.199 55.038 54.840 -0.001 0.000 0.880 173 L CB -0.218 41.840 42.059 -0.002 0.000 1.033 173 L HN 0.237 nan 8.230 nan 0.000 0.450 174 R N 0.610 121.110 120.500 -0.000 0.000 2.088 174 R HA -0.079 4.261 4.340 0.000 0.000 0.232 174 R C 1.256 177.555 176.300 -0.002 0.000 1.136 174 R CA 1.136 57.236 56.100 -0.000 0.000 0.926 174 R CB -0.734 29.568 30.300 0.003 0.000 0.837 174 R HN 0.360 nan 8.270 nan 0.000 0.429 175 G N 0.258 109.057 108.800 -0.000 0.000 2.398 175 G HA2 -0.050 3.910 3.960 0.000 0.000 0.246 175 G HA3 -0.050 3.910 3.960 0.000 0.000 0.246 175 G C 0.056 174.954 174.900 -0.003 0.000 1.289 175 G CA -0.310 44.790 45.100 -0.001 0.000 0.869 175 G HN 0.378 nan 8.290 nan 0.000 0.543 176 Q N 1.428 121.226 119.800 -0.004 0.000 2.384 176 Q HA 0.147 4.487 4.340 0.000 0.000 0.207 176 Q C 1.659 177.656 176.000 -0.004 0.000 0.904 176 Q CA 0.408 56.208 55.803 -0.005 0.000 0.933 176 Q CB 0.832 29.566 28.738 -0.006 0.000 1.077 176 Q HN 0.650 nan 8.270 nan 0.000 0.522 177 G N 0.841 109.640 108.800 -0.002 0.000 3.410 177 G HA2 0.119 4.079 3.960 0.000 0.000 0.189 177 G HA3 0.119 4.079 3.960 0.000 0.000 0.189 177 G C -0.608 174.292 174.900 -0.001 0.000 1.404 177 G CA -0.528 44.571 45.100 -0.002 0.000 0.898 177 G HN -0.028 nan 8.290 nan 0.000 0.650 178 K N 0.529 120.929 120.400 -0.001 0.000 2.524 178 K HA 0.294 4.614 4.320 0.000 0.000 0.279 178 K C 1.118 177.718 176.600 0.001 0.000 0.993 178 K CA 1.231 57.518 56.287 0.000 0.000 1.030 178 K CB 0.036 32.536 32.500 0.000 0.000 0.891 178 K HN 1.122 nan 8.250 nan 0.000 0.488 179 G N 1.744 110.545 108.800 0.001 0.000 2.234 179 G HA2 -0.299 3.661 3.960 0.000 0.000 0.235 179 G HA3 -0.299 3.661 3.960 0.000 0.000 0.235 179 G C 0.434 175.334 174.900 0.001 0.000 0.997 179 G CA 0.486 45.587 45.100 0.001 0.000 0.623 179 G HN 0.765 nan 8.290 nan 0.000 0.514 180 S N 0.174 115.874 115.700 0.000 0.000 2.582 180 S HA 0.422 4.892 4.470 0.000 0.000 0.234 180 S C 1.318 175.918 174.600 -0.001 0.000 0.961 180 S CA 0.881 59.081 58.200 -0.000 0.000 0.953 180 S CB 0.646 63.845 63.200 -0.001 0.000 0.800 180 S HN 0.367 nan 8.310 nan 0.000 0.471 181 E N 2.873 123.073 120.200 -0.000 0.000 2.070 181 E HA -0.104 4.246 4.350 0.000 0.000 0.197 181 E C 1.569 178.168 176.600 -0.001 0.000 1.004 181 E CA 1.311 57.710 56.400 -0.001 0.000 0.805 181 E CB -0.075 29.625 29.700 -0.000 0.000 0.744 181 E HN 0.484 nan 8.360 nan 0.000 0.451 182 K N 0.050 120.450 120.400 -0.000 0.000 2.404 182 K HA 0.151 4.471 4.320 0.000 0.000 0.194 182 K C 1.452 178.052 176.600 0.001 0.000 1.023 182 K CA 0.133 56.420 56.287 0.000 0.000 1.094 182 K CB 0.811 33.312 32.500 0.001 0.000 0.841 182 K HN 0.044 nan 8.250 nan 0.000 0.523 183 V N 0.747 120.662 119.914 0.000 0.000 2.502 183 V HA 0.023 4.143 4.120 0.000 0.000 0.234 183 V C 1.143 177.237 176.094 -0.000 0.000 1.072 183 V CA 0.422 62.722 62.300 0.001 0.000 1.094 183 V CB -0.007 31.817 31.823 0.001 0.000 0.761 183 V HN 0.205 nan 8.190 nan 0.000 0.489 184 R N 1.998 122.497 120.500 -0.001 0.000 2.441 184 R HA 0.177 4.517 4.340 0.000 0.000 0.284 184 R C -1.768 174.531 176.300 -0.002 0.000 1.070 184 R CA -1.108 54.991 56.100 -0.002 0.000 1.047 184 R CB 1.219 31.517 30.300 -0.004 0.000 1.016 184 R HN 0.192 nan 8.270 nan 0.000 0.477 185 P HA 0.060 nan 4.420 nan 0.000 0.252 185 P C -0.872 176.426 177.300 -0.002 0.000 1.218 185 P CA 0.328 63.426 63.100 -0.004 0.000 0.807 185 P CB 0.639 32.336 31.700 -0.005 0.000 1.072 186 S N -1.843 113.856 115.700 -0.001 0.000 2.552 186 S HA 0.339 4.809 4.470 0.000 0.000 0.272 186 S C 0.537 175.138 174.600 0.002 0.000 1.150 186 S CA -0.818 57.383 58.200 0.001 0.000 0.849 186 S CB 0.693 63.895 63.200 0.002 0.000 1.113 186 S HN -0.166 nan 8.310 nan 0.000 0.458 187 L N 1.132 122.357 121.223 0.004 0.000 2.005 187 L HA 0.030 4.370 4.340 0.000 0.000 0.207 187 L C 3.009 179.881 176.870 0.004 0.000 1.072 187 L CA 1.522 56.364 54.840 0.004 0.000 0.744 187 L CB -0.453 41.610 42.059 0.006 0.000 0.895 187 L HN 0.871 nan 8.230 nan 0.000 0.433 188 R N -0.144 120.359 120.500 0.005 0.000 2.096 188 R HA -0.198 4.142 4.340 0.000 0.000 0.240 188 R C 2.255 178.556 176.300 0.002 0.000 1.139 188 R CA 1.800 57.903 56.100 0.004 0.000 0.952 188 R CB -0.408 29.895 30.300 0.006 0.000 0.854 188 R HN 0.220 nan 8.270 nan 0.000 0.436 189 V N 1.580 121.495 119.914 0.002 0.000 2.913 189 V HA -0.125 3.995 4.120 0.000 0.000 0.260 189 V C 0.781 176.875 176.094 0.000 0.000 1.098 189 V CA 1.619 63.919 62.300 0.001 0.000 1.121 189 V CB -0.371 31.452 31.823 -0.000 0.000 0.714 189 V HN 0.395 nan 8.190 nan 0.000 0.487 190 N N 0.220 118.920 118.700 0.001 0.000 2.276 190 N HA 0.170 4.910 4.740 0.000 0.000 0.212 190 N C 1.349 176.859 175.510 0.000 0.000 1.127 190 N CA 0.865 53.915 53.050 0.000 0.000 0.834 190 N CB 0.725 39.212 38.487 0.000 0.000 1.014 190 N HN 0.617 nan 8.380 nan 0.000 0.491 191 G N 1.048 109.848 108.800 0.000 0.000 2.162 191 G HA2 -0.295 3.665 3.960 0.000 0.000 0.260 191 G HA3 -0.295 3.665 3.960 0.000 0.000 0.260 191 G C 0.399 175.299 174.900 0.001 0.000 0.976 191 G CA 0.361 45.462 45.100 0.000 0.000 0.655 191 G HN 0.844 nan 8.290 nan 0.000 0.533 192 A N -1.595 121.226 122.820 0.002 0.000 2.734 192 A HA -0.058 4.262 4.320 0.000 0.000 0.294 192 A C 0.895 178.480 177.584 0.001 0.000 1.455 192 A CA 2.126 54.164 52.037 0.002 0.000 0.730 192 A CB -1.765 17.236 19.000 0.002 0.000 1.077 192 A HN 1.230 nan 8.150 nan 0.000 0.448 193 K N -0.859 119.541 120.400 0.001 0.000 2.478 193 K HA 0.537 4.857 4.320 0.000 0.000 0.205 193 K C 0.536 177.137 176.600 0.001 0.000 1.033 193 K CA 0.675 56.962 56.287 0.001 0.000 1.091 193 K CB 0.962 33.462 32.500 0.000 0.000 0.844 193 K HN 1.112 nan 8.250 nan 0.000 0.507 194 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 52.039 52.037 0.003 0.000 0.836 194 A CB 0.000 19.002 19.000 0.003 0.000 0.831 194 A HN 0.000 nan 8.150 nan 0.000 0.486