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 3lmb_1_A DATA FIRST_RESID 2 DATA SEQUENCE NASLTPDQVS KKLKQFFSDH LPISQFXGLE IESYDGDTLI LTAPLEPNIN DATA SEQUENCE DKQTAFGGSL YNAAVXACWG XVYLKTQEEN IACNQVVTEG NXKYIAPVYG DATA SEQUENCE RIRAICHAPD EEELANFFDH FERKGKARIS LEAAIYNDAC VXKIEPETKP DATA SEQUENCE SVKFNGQYAI LKN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.492 175.510 -0.030 0.000 1.280 2 N CA 0.000 53.035 53.050 -0.024 0.000 0.885 2 N CB 0.000 38.472 38.487 -0.024 0.000 1.341 3 A N 0.429 123.234 122.820 -0.025 0.000 2.366 3 A HA 0.553 4.876 4.320 0.005 0.000 0.249 3 A C 0.129 177.692 177.584 -0.035 0.000 1.084 3 A CA -0.040 51.981 52.037 -0.027 0.000 0.794 3 A CB -0.228 18.761 19.000 -0.018 0.000 1.034 3 A HN 0.582 nan 8.150 nan 0.000 0.491 4 S N 0.003 115.679 115.700 -0.040 0.000 2.573 4 S HA 0.297 4.769 4.470 0.005 0.000 0.277 4 S C 0.122 174.704 174.600 -0.030 0.000 1.346 4 S CA -0.220 57.952 58.200 -0.047 0.000 1.034 4 S CB 0.087 63.258 63.200 -0.048 0.000 0.879 4 S HN 0.467 nan 8.310 nan 0.000 0.528 5 L N 2.385 123.590 121.223 -0.030 0.000 2.350 5 L HA 0.317 4.659 4.340 0.005 0.000 0.275 5 L C 1.268 178.146 176.870 0.013 0.000 1.099 5 L CA -0.715 54.120 54.840 -0.009 0.000 0.808 5 L CB 0.729 42.779 42.059 -0.015 0.000 1.149 5 L HN 0.761 nan 8.230 nan 0.000 0.442 6 T N -0.734 113.832 114.554 0.020 0.000 2.788 6 T HA 0.201 4.554 4.350 0.005 0.000 0.287 6 T C -1.872 172.869 174.700 0.069 0.000 1.007 6 T CA -1.509 60.607 62.100 0.026 0.000 1.005 6 T CB 1.146 70.022 68.868 0.014 0.000 1.012 6 T HN 0.337 nan 8.240 nan 0.000 0.530 7 P HA -0.082 nan 4.420 nan 0.000 0.215 7 P C 1.263 178.682 177.300 0.199 0.000 1.153 7 P CA 0.990 64.159 63.100 0.114 0.000 0.853 7 P CB 0.005 31.596 31.700 -0.183 0.000 0.788 8 D N -0.758 119.700 120.400 0.097 0.000 2.104 8 D HA -0.181 4.462 4.640 0.005 0.000 0.194 8 D C 2.058 178.413 176.300 0.091 0.000 0.994 8 D CA 1.272 55.326 54.000 0.091 0.000 0.830 8 D CB -0.425 40.406 40.800 0.051 0.000 0.959 8 D HN 0.297 nan 8.370 nan 0.000 0.452 9 Q N 0.140 119.984 119.800 0.072 0.000 2.084 9 Q HA -0.119 4.224 4.340 0.005 0.000 0.202 9 Q C 2.476 178.516 176.000 0.067 0.000 0.978 9 Q CA 1.531 57.368 55.803 0.058 0.000 0.844 9 Q CB -0.019 28.741 28.738 0.037 0.000 0.898 9 Q HN 0.319 nan 8.270 nan 0.000 0.426 10 V N -2.589 117.376 119.914 0.085 0.000 2.591 10 V HA -0.121 4.002 4.120 0.005 0.000 0.249 10 V C 2.190 178.322 176.094 0.063 0.000 1.053 10 V CA 1.529 63.863 62.300 0.056 0.000 1.068 10 V CB -0.594 31.238 31.823 0.014 0.000 0.689 10 V HN 0.223 nan 8.190 nan 0.000 0.462 11 S N 0.737 116.502 115.700 0.108 0.000 2.374 11 S HA -0.294 4.179 4.470 0.005 0.000 0.227 11 S C 2.093 176.737 174.600 0.073 0.000 1.037 11 S CA 2.342 60.596 58.200 0.090 0.000 1.024 11 S CB -0.409 62.906 63.200 0.191 0.000 0.861 11 S HN 0.733 nan 8.310 nan 0.000 0.456 12 K N 0.600 121.049 120.400 0.082 0.000 2.063 12 K HA -0.072 4.250 4.320 0.005 0.000 0.208 12 K C 2.361 179.010 176.600 0.081 0.000 1.048 12 K CA 1.389 57.720 56.287 0.073 0.000 0.928 12 K CB -0.138 32.401 32.500 0.064 0.000 0.713 12 K HN 0.362 nan 8.250 nan 0.000 0.442 13 K N 0.595 121.058 120.400 0.105 0.000 2.057 13 K HA -0.155 4.168 4.320 0.005 0.000 0.207 13 K C 2.121 178.832 176.600 0.184 0.000 1.049 13 K CA 1.033 57.423 56.287 0.171 0.000 0.931 13 K CB -0.164 32.453 32.500 0.196 0.000 0.714 13 K HN 0.049 nan 8.250 nan 0.000 0.440 14 L N 1.793 123.077 121.223 0.102 0.000 2.109 14 L HA -0.101 4.242 4.340 0.005 0.000 0.207 14 L C 2.240 178.970 176.870 -0.234 0.000 1.086 14 L CA 1.667 56.383 54.840 -0.206 0.000 0.760 14 L CB -0.321 41.582 42.059 -0.260 0.000 0.910 14 L HN -0.001 nan 8.230 nan 0.000 0.437 15 K N -0.748 119.632 120.400 -0.034 0.000 2.020 15 K HA -0.308 4.015 4.320 0.005 0.000 0.212 15 K C 2.256 178.898 176.600 0.070 0.000 1.050 15 K CA 2.063 58.389 56.287 0.065 0.000 0.929 15 K CB -0.222 32.327 32.500 0.081 0.000 0.714 15 K HN 0.348 nan 8.250 nan 0.000 0.443 16 Q N 0.259 120.093 119.800 0.057 0.000 2.096 16 Q HA -0.193 4.150 4.340 0.005 0.000 0.204 16 Q C 1.840 177.850 176.000 0.016 0.000 0.982 16 Q CA 2.026 57.852 55.803 0.040 0.000 0.850 16 Q CB -0.518 28.253 28.738 0.055 0.000 0.901 16 Q HN 0.448 nan 8.270 nan 0.000 0.422 17 F N -0.590 119.295 119.950 -0.108 0.000 2.091 17 F HA -0.258 4.273 4.527 0.006 0.000 0.299 17 F C 1.481 177.244 175.800 -0.061 0.000 1.103 17 F CA 1.490 59.423 58.000 -0.113 0.000 1.228 17 F CB -0.271 38.537 39.000 -0.320 0.000 0.984 17 F HN 0.131 nan 8.300 nan 0.000 0.477 18 F N 0.123 120.175 119.950 0.170 0.000 2.134 18 F HA -0.179 4.351 4.527 0.004 0.000 0.299 18 F C 3.016 178.762 175.800 -0.090 0.000 1.097 18 F CA 1.448 59.481 58.000 0.055 0.000 1.264 18 F CB -1.609 37.424 39.000 0.055 0.000 1.001 18 F HN 0.054 nan 8.300 nan 0.000 0.479 19 S N -0.272 115.495 115.700 0.111 0.000 2.356 19 S HA -0.183 4.290 4.470 0.005 0.000 0.223 19 S C 1.847 176.363 174.600 -0.141 0.000 1.032 19 S CA 1.787 59.984 58.200 -0.004 0.000 1.005 19 S CB -0.351 62.851 63.200 0.003 0.000 0.867 19 S HN 0.279 nan 8.310 nan 0.000 0.449 20 D N -0.291 119.924 120.400 -0.308 0.000 2.183 20 D HA -0.009 4.634 4.640 0.005 0.000 0.203 20 D C 1.479 177.389 176.300 -0.651 0.000 0.969 20 D CA 1.097 54.762 54.000 -0.559 0.000 0.842 20 D CB -0.159 40.050 40.800 -0.985 0.000 0.957 20 D HN 0.557 nan 8.370 nan 0.000 0.484 21 H N -1.351 117.514 119.070 -0.342 0.000 3.058 21 H HA 0.327 4.886 4.556 0.005 0.000 0.258 21 H C 0.322 175.511 175.328 -0.232 0.000 1.015 21 H CA -0.041 55.770 56.048 -0.395 0.000 1.210 21 H CB 1.446 30.698 29.762 -0.850 0.000 1.481 21 H HN 0.014 nan 8.280 nan 0.000 0.492 22 L N 2.777 123.975 121.223 -0.041 0.000 2.445 22 L HA 0.240 4.583 4.340 0.005 0.000 0.252 22 L C -1.804 175.060 176.870 -0.009 0.000 1.105 22 L CA -1.612 53.227 54.840 -0.002 0.000 0.943 22 L CB 2.333 44.427 42.059 0.057 0.000 1.277 22 L HN -0.143 nan 8.230 nan 0.000 0.465 23 P HA -0.204 nan 4.420 nan 0.000 0.217 23 P C 1.648 178.967 177.300 0.032 0.000 1.148 23 P CA 1.106 64.208 63.100 0.004 0.000 0.828 23 P CB 0.380 32.079 31.700 -0.002 0.000 0.783 24 I N -0.063 120.518 120.570 0.019 0.000 2.423 24 I HA -0.251 3.922 4.170 0.005 0.000 0.254 24 I C 2.029 178.177 176.117 0.053 0.000 1.151 24 I CA 1.774 63.108 61.300 0.056 0.000 1.421 24 I CB -0.511 37.501 38.000 0.019 0.000 1.079 24 I HN -0.045 nan 8.210 nan 0.000 0.431 25 S N -0.507 115.165 115.700 -0.046 0.000 2.406 25 S HA -0.144 4.329 4.470 0.005 0.000 0.228 25 S C 1.857 176.415 174.600 -0.069 0.000 1.020 25 S CA 0.547 58.663 58.200 -0.140 0.000 0.965 25 S CB -0.425 62.585 63.200 -0.318 0.000 0.798 25 S HN 0.510 nan 8.310 nan 0.000 0.488 26 Q N 0.641 120.438 119.800 -0.005 0.000 2.049 26 Q HA 0.244 4.587 4.340 0.005 0.000 0.198 26 Q C 0.979 176.992 176.000 0.021 0.000 0.971 26 Q CA 0.280 56.087 55.803 0.006 0.000 0.833 26 Q CB -0.883 27.868 28.738 0.020 0.000 0.896 26 Q HN 0.655 nan 8.270 nan 0.000 0.434 30 L N 1.373 122.525 121.223 -0.119 0.000 2.410 30 L HA 0.665 5.008 4.340 0.005 0.000 0.273 30 L C -0.063 176.757 176.870 -0.082 0.000 1.152 30 L CA 0.415 55.171 54.840 -0.140 0.000 0.855 30 L CB 0.570 42.471 42.059 -0.262 0.000 1.129 30 L HN 0.215 nan 8.230 nan 0.000 0.463 31 E N 4.573 124.757 120.200 -0.026 0.000 2.367 31 E HA 0.391 4.744 4.350 0.005 0.000 0.273 31 E C -1.116 175.535 176.600 0.085 0.000 0.903 31 E CA -0.894 55.534 56.400 0.047 0.000 0.764 31 E CB 2.145 31.865 29.700 0.033 0.000 1.252 31 E HN 0.495 nan 8.360 nan 0.000 0.446 32 I N 2.305 122.958 120.570 0.137 0.000 2.379 32 I HA -0.016 4.157 4.170 0.005 0.000 0.290 32 I C 1.609 177.782 176.117 0.095 0.000 1.063 32 I CA 0.467 61.847 61.300 0.133 0.000 1.351 32 I CB 0.503 38.592 38.000 0.147 0.000 1.410 32 I HN 0.705 nan 8.210 nan 0.000 0.505 33 E N 4.825 125.072 120.200 0.080 0.000 2.051 33 E HA -0.072 4.281 4.350 0.005 0.000 0.189 33 E C 0.162 176.807 176.600 0.075 0.000 0.979 33 E CA 0.762 57.200 56.400 0.064 0.000 0.803 33 E CB 0.451 30.180 29.700 0.049 0.000 0.761 33 E HN 0.746 nan 8.360 nan 0.000 0.451 34 S N -1.575 114.184 115.700 0.098 0.000 2.567 34 S HA 0.431 4.904 4.470 0.005 0.000 0.270 34 S C -1.493 173.224 174.600 0.195 0.000 1.152 34 S CA -0.986 57.282 58.200 0.113 0.000 0.835 34 S CB 1.478 64.720 63.200 0.070 0.000 1.115 34 S HN 0.251 nan 8.310 nan 0.000 0.459 35 Y N 1.780 122.098 120.300 0.031 0.000 2.358 35 Y HA 0.508 5.061 4.550 0.004 0.000 0.324 35 Y C -1.325 174.591 175.900 0.026 0.000 1.123 35 Y CA -1.056 57.061 58.100 0.029 0.000 1.067 35 Y CB 1.734 40.213 38.460 0.033 0.000 1.230 35 Y HN 0.904 nan 8.280 nan 0.000 0.429 36 D N 2.381 122.445 120.400 -0.560 0.000 2.535 36 D HA 0.354 4.997 4.640 0.005 0.000 0.229 36 D C 1.406 177.313 176.300 -0.656 0.000 1.238 36 D CA 0.360 54.082 54.000 -0.464 0.000 0.824 36 D CB 0.502 41.185 40.800 -0.195 0.000 1.045 36 D HN 1.017 nan 8.370 nan 0.000 0.500 37 G N 0.600 108.572 108.800 -1.379 0.000 2.317 37 G HA2 -0.292 3.671 3.960 0.005 0.000 0.227 37 G HA3 -0.292 3.671 3.960 0.005 0.000 0.227 37 G C 0.791 175.569 174.900 -0.203 0.000 1.042 37 G CA 0.367 45.061 45.100 -0.675 0.000 0.623 37 G HN 0.358 nan 8.290 nan 0.000 0.509 38 D N 0.063 120.375 120.400 -0.147 0.000 2.455 38 D HA 0.236 4.878 4.640 0.005 0.000 0.228 38 D C 0.534 176.943 176.300 0.182 0.000 1.070 38 D CA 1.373 55.398 54.000 0.042 0.000 0.881 38 D CB 0.812 41.622 40.800 0.018 0.000 1.087 38 D HN 0.374 nan 8.370 nan 0.000 0.498 39 T N 1.191 115.832 114.554 0.146 0.000 2.921 39 T HA 0.428 4.781 4.350 0.005 0.000 0.297 39 T C -1.106 173.732 174.700 0.231 0.000 1.013 39 T CA -0.560 61.649 62.100 0.182 0.000 0.990 39 T CB 2.433 71.404 68.868 0.172 0.000 1.023 39 T HN -0.150 nan 8.240 nan 0.000 0.447 40 L N 4.505 125.841 121.223 0.189 0.000 2.313 40 L HA 0.695 5.038 4.340 0.005 0.000 0.283 40 L C -1.258 175.655 176.870 0.073 0.000 1.013 40 L CA -0.616 54.345 54.840 0.202 0.000 0.816 40 L CB 0.609 42.723 42.059 0.091 0.000 1.236 40 L HN 0.641 nan 8.230 nan 0.000 0.419 41 I N 6.370 126.993 120.570 0.088 0.000 2.389 41 I HA 0.365 4.538 4.170 0.005 0.000 0.288 41 I C -0.656 175.497 176.117 0.061 0.000 0.999 41 I CA -0.584 60.747 61.300 0.052 0.000 1.129 41 I CB 1.448 39.476 38.000 0.045 0.000 1.288 41 I HN 0.461 nan 8.210 nan 0.000 0.444 42 L N 5.787 127.033 121.223 0.039 0.000 2.334 42 L HA 0.674 5.016 4.340 0.005 0.000 0.275 42 L C -0.085 176.791 176.870 0.010 0.000 1.036 42 L CA -0.488 54.372 54.840 0.033 0.000 0.807 42 L CB 2.026 44.090 42.059 0.008 0.000 1.231 42 L HN 0.601 nan 8.230 nan 0.000 0.438 43 T N -0.348 114.208 114.554 0.004 0.000 2.906 43 T HA 0.866 5.219 4.350 0.005 0.000 0.295 43 T C -0.749 173.935 174.700 -0.027 0.000 1.075 43 T CA -0.881 61.217 62.100 -0.004 0.000 1.005 43 T CB 2.423 71.295 68.868 0.007 0.000 1.136 43 T HN 0.753 nan 8.240 nan 0.000 0.498 44 A N 2.249 125.051 122.820 -0.029 0.000 2.547 44 A HA 0.860 5.183 4.320 0.005 0.000 0.297 44 A C -3.091 174.471 177.584 -0.037 0.000 1.056 44 A CA -1.734 50.274 52.037 -0.048 0.000 0.688 44 A CB 1.294 20.254 19.000 -0.067 0.000 1.282 44 A HN 0.624 nan 8.150 nan 0.000 0.400 45 P HA 0.166 nan 4.420 nan 0.000 0.272 45 P C 0.721 178.000 177.300 -0.035 0.000 1.240 45 P CA -0.296 62.781 63.100 -0.039 0.000 0.791 45 P CB 0.892 32.559 31.700 -0.056 0.000 0.978 46 L N 1.180 122.396 121.223 -0.012 0.000 2.093 46 L HA -0.104 4.239 4.340 0.005 0.000 0.208 46 L C 2.414 179.279 176.870 -0.008 0.000 1.085 46 L CA 1.791 56.634 54.840 0.005 0.000 0.755 46 L CB -1.250 40.827 42.059 0.029 0.000 0.904 46 L HN 0.414 nan 8.230 nan 0.000 0.435 47 E N 0.043 120.226 120.200 -0.030 0.000 2.070 47 E HA -0.205 4.147 4.350 0.005 0.000 0.197 47 E C -0.499 176.065 176.600 -0.060 0.000 1.004 47 E CA 1.917 58.295 56.400 -0.036 0.000 0.805 47 E CB -1.017 28.658 29.700 -0.042 0.000 0.744 47 E HN 0.437 nan 8.360 nan 0.000 0.451 48 P HA 0.017 nan 4.420 nan 0.000 0.231 48 P C -0.185 177.106 177.300 -0.015 0.000 1.168 48 P CA 0.976 63.921 63.100 -0.258 0.000 0.779 48 P CB -0.060 31.187 31.700 -0.755 0.000 0.844 49 N N -0.954 117.759 118.700 0.021 0.000 2.328 49 N HA 0.212 4.955 4.740 0.005 0.000 0.247 49 N C 0.081 175.683 175.510 0.152 0.000 1.165 49 N CA -0.220 52.906 53.050 0.126 0.000 0.873 49 N CB 0.403 38.936 38.487 0.076 0.000 1.125 49 N HN 0.133 nan 8.380 nan 0.000 0.513 50 I N 0.612 121.242 120.570 0.102 0.000 2.783 50 I HA 0.263 4.436 4.170 0.005 0.000 0.312 50 I C -0.352 175.801 176.117 0.060 0.000 0.988 50 I CA -0.688 60.660 61.300 0.080 0.000 1.182 50 I CB 0.960 38.986 38.000 0.043 0.000 1.368 50 I HN 0.201 nan 8.210 nan 0.000 0.511 51 N N 1.639 120.371 118.700 0.055 0.000 2.989 51 N HA 0.190 4.933 4.740 0.005 0.000 0.338 51 N C 0.018 175.522 175.510 -0.009 0.000 1.369 51 N CA -0.522 52.530 53.050 0.004 0.000 0.794 51 N CB -0.084 38.455 38.487 0.087 0.000 1.359 51 N HN 0.528 nan 8.380 nan 0.000 0.609 52 D N -0.820 119.569 120.400 -0.019 0.000 2.312 52 D HA -0.119 4.524 4.640 0.005 0.000 0.211 52 D C 0.264 176.570 176.300 0.010 0.000 0.964 52 D CA 1.057 55.050 54.000 -0.012 0.000 0.877 52 D CB -0.078 40.710 40.800 -0.020 0.000 0.924 52 D HN 0.581 nan 8.370 nan 0.000 0.515 53 K N -0.501 119.913 120.400 0.023 0.000 2.410 53 K HA 0.081 4.403 4.320 0.005 0.000 0.200 53 K C -0.087 176.551 176.600 0.063 0.000 1.023 53 K CA -0.225 56.086 56.287 0.040 0.000 1.149 53 K CB 0.441 32.964 32.500 0.037 0.000 0.859 53 K HN -0.213 nan 8.250 nan 0.000 0.514 54 Q N -0.031 119.801 119.800 0.054 0.000 2.481 54 Q HA -0.156 4.187 4.340 0.005 0.000 0.258 54 Q C -0.304 175.753 176.000 0.095 0.000 0.961 54 Q CA 1.487 57.333 55.803 0.072 0.000 1.121 54 Q CB -2.403 26.385 28.738 0.082 0.000 1.503 54 Q HN 0.639 nan 8.270 nan 0.000 0.544 55 T N -4.643 109.945 114.554 0.057 0.000 2.883 55 T HA 0.865 5.217 4.350 0.005 0.000 0.284 55 T C 0.142 174.860 174.700 0.029 0.000 1.041 55 T CA -0.615 61.489 62.100 0.008 0.000 1.007 55 T CB 1.785 70.567 68.868 -0.144 0.000 1.220 55 T HN 0.402 nan 8.240 nan 0.000 0.552 56 A N 1.070 123.896 122.820 0.011 0.000 2.492 56 A HA 0.472 4.794 4.320 0.005 0.000 0.254 56 A C -0.089 177.566 177.584 0.118 0.000 1.091 56 A CA -0.525 51.550 52.037 0.065 0.000 0.768 56 A CB -0.851 18.171 19.000 0.036 0.000 1.028 56 A HN 0.758 nan 8.150 nan 0.000 0.498 57 F N 3.311 123.260 119.950 -0.001 0.000 2.572 57 F HA 0.390 4.920 4.527 0.006 0.000 0.370 57 F C 1.302 177.113 175.800 0.018 0.000 1.103 57 F CA 0.068 58.063 58.000 -0.008 0.000 1.286 57 F CB 0.637 39.645 39.000 0.012 0.000 1.105 57 F HN 0.570 nan 8.300 nan 0.000 0.583 58 G N 3.814 112.301 108.800 -0.522 0.000 2.450 58 G HA2 -0.184 3.779 3.960 0.005 0.000 0.220 58 G HA3 -0.184 3.779 3.960 0.005 0.000 0.220 58 G C 1.559 176.176 174.900 -0.472 0.000 1.130 58 G CA 0.615 45.449 45.100 -0.442 0.000 0.760 58 G HN 0.990 nan 8.290 nan 0.000 0.557 59 G N 0.376 108.356 108.800 -1.367 0.000 2.408 59 G HA2 -0.087 3.876 3.960 0.005 0.000 0.217 59 G HA3 -0.087 3.876 3.960 0.005 0.000 0.217 59 G C 2.060 176.820 174.900 -0.234 0.000 1.150 59 G CA 1.303 45.937 45.100 -0.777 0.000 0.776 59 G HN 0.422 nan 8.290 nan 0.000 0.542 60 S N 0.234 115.832 115.700 -0.169 0.000 2.395 60 S HA 0.089 4.562 4.470 0.005 0.000 0.225 60 S C 2.293 176.895 174.600 0.003 0.000 1.027 60 S CA 0.319 58.552 58.200 0.054 0.000 0.965 60 S CB -0.148 63.148 63.200 0.159 0.000 0.812 60 S HN 0.301 nan 8.310 nan 0.000 0.482 61 L N -0.100 121.118 121.223 -0.010 0.000 2.012 61 L HA -0.172 4.171 4.340 0.005 0.000 0.210 61 L C 2.320 179.162 176.870 -0.046 0.000 1.073 61 L CA 1.766 56.603 54.840 -0.004 0.000 0.748 61 L CB -0.655 41.449 42.059 0.073 0.000 0.891 61 L HN 0.345 nan 8.230 nan 0.000 0.431 62 Y N 1.400 121.636 120.300 -0.106 0.000 2.128 62 Y HA -0.293 4.260 4.550 0.004 0.000 0.284 62 Y C 2.553 178.334 175.900 -0.197 0.000 1.154 62 Y CA 1.863 59.877 58.100 -0.143 0.000 1.149 62 Y CB -0.157 38.276 38.460 -0.045 0.000 0.976 62 Y HN 0.237 nan 8.280 nan 0.000 0.505 63 N N 0.446 119.179 118.700 0.054 0.000 2.104 63 N HA -0.207 4.535 4.740 0.005 0.000 0.190 63 N C 1.941 177.337 175.510 -0.189 0.000 1.024 63 N CA 1.533 54.559 53.050 -0.040 0.000 0.853 63 N CB -0.841 37.653 38.487 0.011 0.000 1.008 63 N HN 0.537 nan 8.380 nan 0.000 0.424 64 A N 0.661 123.372 122.820 -0.181 0.000 1.898 64 A HA 0.082 4.405 4.320 0.005 0.000 0.216 64 A C 2.329 179.741 177.584 -0.285 0.000 1.181 64 A CA 1.884 53.803 52.037 -0.197 0.000 0.620 64 A CB -0.747 18.172 19.000 -0.135 0.000 0.819 64 A HN 0.326 nan 8.150 nan 0.000 0.442 65 A N -0.736 121.814 122.820 -0.451 0.000 1.897 65 A HA 0.273 4.596 4.320 0.005 0.000 0.215 65 A C 1.543 178.564 177.584 -0.938 0.000 1.181 65 A CA 1.045 52.683 52.037 -0.665 0.000 0.620 65 A CB -1.020 17.451 19.000 -0.882 0.000 0.821 65 A HN 0.605 nan 8.150 nan 0.000 0.443 69 C N -1.089 118.191 119.300 -0.033 0.000 2.466 69 C HA -0.037 4.425 4.460 0.005 0.000 0.278 69 C C 2.195 176.911 174.990 -0.456 0.000 1.288 69 C CA 1.256 60.211 59.018 -0.105 0.000 1.722 69 C CB -1.586 26.286 27.740 0.221 0.000 2.017 69 C HN 0.789 nan 8.230 nan 0.000 0.488 70 W N 1.970 122.948 121.300 -0.537 0.000 2.355 70 W HA 0.100 4.764 4.660 0.006 0.000 0.309 70 W C 1.704 178.038 176.519 -0.309 0.000 1.206 70 W CA 1.585 58.606 57.345 -0.539 0.000 1.284 70 W CB -0.747 28.676 29.460 -0.061 0.000 1.145 70 W HN 0.307 nan 8.180 nan 0.000 0.502 74 Y N 1.862 121.739 120.300 -0.706 0.000 2.145 74 Y HA -0.141 4.411 4.550 0.005 0.000 0.286 74 Y C 2.087 177.743 175.900 -0.407 0.000 1.145 74 Y CA 2.516 60.200 58.100 -0.694 0.000 1.148 74 Y CB -0.136 37.742 38.460 -0.970 0.000 0.981 74 Y HN 0.272 nan 8.280 nan 0.000 0.507 75 L N 0.017 121.074 121.223 -0.277 0.000 2.042 75 L HA -0.256 4.087 4.340 0.005 0.000 0.210 75 L C 2.511 179.258 176.870 -0.206 0.000 1.076 75 L CA 1.431 56.084 54.840 -0.312 0.000 0.749 75 L CB -0.584 41.156 42.059 -0.532 0.000 0.893 75 L HN 0.106 nan 8.230 nan 0.000 0.432 76 K N -0.624 119.711 120.400 -0.108 0.000 2.057 76 K HA -0.095 4.228 4.320 0.005 0.000 0.206 76 K C 2.168 178.810 176.600 0.072 0.000 1.050 76 K CA 1.442 57.775 56.287 0.078 0.000 0.935 76 K CB -0.651 31.961 32.500 0.188 0.000 0.715 76 K HN 0.224 nan 8.250 nan 0.000 0.439 77 T N 1.899 116.444 114.554 -0.015 0.000 2.708 77 T HA -0.124 4.229 4.350 0.005 0.000 0.266 77 T C 1.880 176.383 174.700 -0.328 0.000 1.037 77 T CA 1.194 63.212 62.100 -0.137 0.000 1.146 77 T CB 0.044 68.784 68.868 -0.213 0.000 0.865 77 T HN 0.198 nan 8.240 nan 0.000 0.435 78 Q N 0.779 120.316 119.800 -0.438 0.000 2.084 78 Q HA -0.088 4.254 4.340 0.005 0.000 0.202 78 Q C 2.279 178.130 176.000 -0.249 0.000 0.978 78 Q CA 1.280 56.840 55.803 -0.406 0.000 0.844 78 Q CB -0.342 28.058 28.738 -0.563 0.000 0.898 78 Q HN 0.654 nan 8.270 nan 0.000 0.426 79 E N 0.550 120.636 120.200 -0.190 0.000 2.171 79 E HA -0.211 4.142 4.350 0.005 0.000 0.197 79 E C 1.264 177.775 176.600 -0.149 0.000 0.997 79 E CA 0.973 57.309 56.400 -0.107 0.000 0.810 79 E CB 0.059 29.741 29.700 -0.030 0.000 0.738 79 E HN 0.206 nan 8.360 nan 0.000 0.467 80 E N -0.003 120.050 120.200 -0.246 0.000 2.465 80 E HA 0.035 4.388 4.350 0.005 0.000 0.191 80 E C -0.633 175.804 176.600 -0.272 0.000 1.053 80 E CA -0.034 56.170 56.400 -0.327 0.000 0.869 80 E CB -0.059 29.242 29.700 -0.666 0.000 0.977 80 E HN 0.197 nan 8.360 nan 0.000 0.483 81 N N -0.129 118.444 118.700 -0.213 0.000 2.735 81 N HA -0.223 4.520 4.740 0.005 0.000 0.248 81 N C -1.004 174.414 175.510 -0.153 0.000 1.083 81 N CA 0.369 53.325 53.050 -0.156 0.000 0.703 81 N CB -1.192 37.231 38.487 -0.106 0.000 1.005 81 N HN 0.212 nan 8.380 nan 0.000 0.550 82 I N 0.705 121.148 120.570 -0.211 0.000 2.342 82 I HA 0.375 4.548 4.170 0.005 0.000 0.291 82 I C 0.715 176.759 176.117 -0.122 0.000 1.010 82 I CA -0.400 60.800 61.300 -0.166 0.000 1.308 82 I CB 1.122 38.948 38.000 -0.290 0.000 1.400 82 I HN 0.219 nan 8.210 nan 0.000 0.488 83 A N 6.865 129.674 122.820 -0.018 0.000 2.276 83 A HA 0.651 4.974 4.320 0.005 0.000 0.300 83 A C -0.325 177.303 177.584 0.073 0.000 1.235 83 A CA -0.337 51.711 52.037 0.018 0.000 0.867 83 A CB 0.087 19.116 19.000 0.049 0.000 1.137 83 A HN 0.945 nan 8.150 nan 0.000 0.527 84 C N 1.006 120.323 119.300 0.029 0.000 3.311 84 C HA 0.680 5.143 4.460 0.005 0.000 0.325 84 C C -0.730 174.307 174.990 0.078 0.000 1.352 84 C CA -1.318 57.737 59.018 0.062 0.000 1.308 84 C CB 0.538 28.171 27.740 -0.178 0.000 1.619 84 C HN 0.844 nan 8.230 nan 0.000 0.469 85 N N 0.787 119.560 118.700 0.122 0.000 2.473 85 N HA 0.574 5.317 4.740 0.005 0.000 0.291 85 N C -1.064 174.529 175.510 0.138 0.000 1.083 85 N CA -0.264 52.875 53.050 0.148 0.000 0.951 85 N CB 1.165 39.747 38.487 0.159 0.000 1.164 85 N HN 0.808 nan 8.380 nan 0.000 0.480 86 Q N 2.134 122.051 119.800 0.194 0.000 2.321 86 Q HA 0.516 4.859 4.340 0.005 0.000 0.270 86 Q C -1.576 174.668 176.000 0.406 0.000 1.032 86 Q CA -0.796 55.112 55.803 0.174 0.000 0.784 86 Q CB 1.475 30.159 28.738 -0.090 0.000 1.264 86 Q HN 0.512 nan 8.270 nan 0.000 0.448 87 V N 0.687 120.817 119.914 0.360 0.000 2.914 87 V HA 0.746 4.869 4.120 0.005 0.000 0.314 87 V C -0.103 176.230 176.094 0.399 0.000 1.084 87 V CA -0.944 61.592 62.300 0.393 0.000 0.963 87 V CB 1.448 33.414 31.823 0.238 0.000 1.025 87 V HN 0.518 nan 8.190 nan 0.000 0.432 88 V N 1.449 121.578 119.914 0.358 0.000 2.732 88 V HA 0.488 4.611 4.120 0.005 0.000 0.297 88 V C 0.906 176.995 176.094 -0.007 0.000 1.060 88 V CA 0.482 62.795 62.300 0.022 0.000 1.038 88 V CB 0.685 32.513 31.823 0.009 0.000 1.003 88 V HN 1.057 nan 8.190 nan 0.000 0.481 89 T N 1.454 115.936 114.554 -0.121 0.000 2.964 89 T HA 0.230 4.583 4.350 0.005 0.000 0.249 89 T C 0.265 174.923 174.700 -0.070 0.000 1.000 89 T CA 0.506 62.575 62.100 -0.052 0.000 0.992 89 T CB 0.138 68.981 68.868 -0.042 0.000 1.087 89 T HN 0.894 nan 8.240 nan 0.000 0.489 90 E N -0.667 119.448 120.200 -0.142 0.000 2.363 90 E HA 0.544 4.897 4.350 0.005 0.000 0.281 90 E C -1.543 174.982 176.600 -0.125 0.000 0.953 90 E CA -0.682 55.658 56.400 -0.100 0.000 0.778 90 E CB 1.864 31.500 29.700 -0.108 0.000 1.220 90 E HN 0.240 nan 8.360 nan 0.000 0.431 91 G N 2.973 111.778 108.800 0.009 0.000 2.704 91 G HA2 0.424 4.386 3.960 0.005 0.000 0.280 91 G HA3 0.424 4.386 3.960 0.005 0.000 0.280 91 G C -1.224 173.750 174.900 0.124 0.000 1.499 91 G CA -0.512 44.627 45.100 0.064 0.000 1.146 91 G HN 0.364 nan 8.290 nan 0.000 0.558 95 Y N 5.452 125.748 120.300 -0.007 0.000 2.367 95 Y HA 0.392 4.945 4.550 0.006 0.000 0.342 95 Y C 1.082 176.965 175.900 -0.028 0.000 0.979 95 Y CA -0.422 57.663 58.100 -0.025 0.000 1.161 95 Y CB 0.791 39.233 38.460 -0.030 0.000 1.155 95 Y HN 0.525 nan 8.280 nan 0.000 0.503 96 I N 1.477 122.089 120.570 0.071 0.000 3.039 96 I HA 0.317 4.489 4.170 0.005 0.000 0.270 96 I C 0.852 176.992 176.117 0.038 0.000 1.150 96 I CA 0.245 61.567 61.300 0.037 0.000 1.448 96 I CB 0.410 38.406 38.000 -0.007 0.000 1.197 96 I HN 0.586 nan 8.210 nan 0.000 0.450 97 A N 0.707 123.542 122.820 0.025 0.000 2.587 97 A HA 0.669 4.992 4.320 0.005 0.000 0.293 97 A C -2.674 174.881 177.584 -0.049 0.000 1.087 97 A CA -1.151 50.887 52.037 0.002 0.000 0.692 97 A CB 0.606 19.618 19.000 0.021 0.000 1.291 97 A HN -0.163 nan 8.150 nan 0.000 0.407 98 P HA 0.296 nan 4.420 nan 0.000 0.269 98 P C -0.592 176.502 177.300 -0.343 0.000 1.215 98 P CA 0.101 63.000 63.100 -0.336 0.000 0.780 98 P CB 0.594 31.870 31.700 -0.706 0.000 0.898 99 V N 3.511 123.270 119.914 -0.258 0.000 2.370 99 V HA 0.118 4.241 4.120 0.005 0.000 0.283 99 V C 0.464 176.472 176.094 -0.143 0.000 1.023 99 V CA 0.000 62.221 62.300 -0.132 0.000 0.857 99 V CB 0.642 32.444 31.823 -0.034 0.000 0.985 99 V HN 0.479 nan 8.190 nan 0.000 0.443 100 Y N 3.153 123.478 120.300 0.042 0.000 2.458 100 Y HA 0.464 5.017 4.550 0.005 0.000 0.254 100 Y C 1.407 177.325 175.900 0.030 0.000 1.120 100 Y CA 0.556 58.677 58.100 0.035 0.000 1.282 100 Y CB 0.891 39.371 38.460 0.032 0.000 1.109 100 Y HN 0.745 nan 8.280 nan 0.000 0.526 101 G N -0.709 108.188 108.800 0.161 0.000 3.198 101 G HA2 0.211 4.174 3.960 0.005 0.000 0.166 101 G HA3 0.211 4.174 3.960 0.005 0.000 0.166 101 G C -0.995 173.945 174.900 0.066 0.000 1.134 101 G CA -1.020 44.141 45.100 0.102 0.000 0.941 101 G HN -0.094 nan 8.290 nan 0.000 0.639 102 R N 0.151 120.682 120.500 0.051 0.000 2.585 102 R HA 0.236 4.579 4.340 0.005 0.000 0.275 102 R C -0.493 175.830 176.300 0.038 0.000 1.018 102 R CA 0.104 56.225 56.100 0.034 0.000 1.072 102 R CB -0.084 30.233 30.300 0.028 0.000 0.953 102 R HN 0.261 nan 8.270 nan 0.000 0.419 103 I N 5.279 125.862 120.570 0.021 0.000 2.315 103 I HA 0.274 4.447 4.170 0.005 0.000 0.291 103 I C 0.170 176.297 176.117 0.016 0.000 1.006 103 I CA -0.235 61.075 61.300 0.017 0.000 1.265 103 I CB 1.268 39.266 38.000 -0.002 0.000 1.387 103 I HN 0.520 nan 8.210 nan 0.000 0.475 104 R N 5.534 126.056 120.500 0.036 0.000 2.451 104 R HA 0.721 5.063 4.340 0.005 0.000 0.307 104 R C -0.973 175.357 176.300 0.050 0.000 0.965 104 R CA -0.679 55.448 56.100 0.045 0.000 0.865 104 R CB 2.038 32.380 30.300 0.070 0.000 1.174 104 R HN 0.672 nan 8.270 nan 0.000 0.455 105 A N 4.899 127.727 122.820 0.012 0.000 2.303 105 A HA 0.620 4.943 4.320 0.005 0.000 0.320 105 A C -0.301 177.285 177.584 0.003 0.000 1.192 105 A CA -0.665 51.364 52.037 -0.013 0.000 0.821 105 A CB 0.627 19.581 19.000 -0.078 0.000 1.188 105 A HN 0.683 nan 8.150 nan 0.000 0.492 106 I N 1.726 122.308 120.570 0.020 0.000 2.404 106 I HA 0.430 4.603 4.170 0.005 0.000 0.293 106 I C -0.480 175.579 176.117 -0.098 0.000 0.992 106 I CA -0.477 60.807 61.300 -0.027 0.000 1.149 106 I CB 1.725 39.743 38.000 0.030 0.000 1.315 106 I HN 0.670 nan 8.210 nan 0.000 0.446 107 C N 6.622 125.822 119.300 -0.166 0.000 2.547 107 C HA 0.549 5.012 4.460 0.005 0.000 0.313 107 C C -0.439 174.401 174.990 -0.251 0.000 1.191 107 C CA -0.346 58.586 59.018 -0.143 0.000 1.474 107 C CB 1.112 28.824 27.740 -0.047 0.000 2.081 107 C HN 0.731 nan 8.230 nan 0.000 0.476 108 H N 2.695 121.801 119.070 0.059 0.000 2.502 108 H HA 0.558 5.116 4.556 0.004 0.000 0.338 108 H C 0.525 175.871 175.328 0.029 0.000 1.155 108 H CA 0.214 56.291 56.048 0.049 0.000 1.237 108 H CB 1.724 31.507 29.762 0.035 0.000 1.534 108 H HN 0.953 nan 8.280 nan 0.000 0.523 109 A N 3.790 126.716 122.820 0.177 0.000 2.511 109 A HA 0.232 4.555 4.320 0.005 0.000 0.242 109 A C -1.896 175.713 177.584 0.041 0.000 1.069 109 A CA -0.818 51.272 52.037 0.089 0.000 0.763 109 A CB -0.620 18.441 19.000 0.101 0.000 1.001 109 A HN 0.444 nan 8.150 nan 0.000 0.498 110 P HA 0.066 nan 4.420 nan 0.000 0.271 110 P C -0.249 177.029 177.300 -0.036 0.000 1.233 110 P CA -0.363 62.702 63.100 -0.058 0.000 0.789 110 P CB 0.366 31.974 31.700 -0.152 0.000 0.951 111 D N 1.306 121.686 120.400 -0.035 0.000 2.601 111 D HA -0.105 4.538 4.640 0.005 0.000 0.229 111 D C 1.285 177.578 176.300 -0.011 0.000 1.140 111 D CA 0.735 54.723 54.000 -0.021 0.000 0.862 111 D CB 0.552 41.339 40.800 -0.021 0.000 1.192 111 D HN 0.456 nan 8.370 nan 0.000 0.480 112 E N 1.355 121.560 120.200 0.008 0.000 2.118 112 E HA -0.219 4.133 4.350 0.005 0.000 0.195 112 E C 1.620 178.240 176.600 0.034 0.000 0.992 112 E CA 0.704 57.122 56.400 0.031 0.000 0.804 112 E CB 0.187 29.906 29.700 0.031 0.000 0.741 112 E HN 0.486 nan 8.360 nan 0.000 0.458 113 E N 1.130 121.341 120.200 0.018 0.000 2.051 113 E HA -0.217 4.136 4.350 0.005 0.000 0.192 113 E C 1.992 178.601 176.600 0.015 0.000 0.991 113 E CA 0.911 57.323 56.400 0.021 0.000 0.799 113 E CB 0.117 29.824 29.700 0.011 0.000 0.748 113 E HN 0.255 nan 8.360 nan 0.000 0.449 114 E N 0.577 120.770 120.200 -0.013 0.000 2.070 114 E HA -0.207 4.146 4.350 0.005 0.000 0.197 114 E C 2.429 178.991 176.600 -0.063 0.000 1.004 114 E CA 0.943 57.316 56.400 -0.045 0.000 0.805 114 E CB -0.274 29.376 29.700 -0.084 0.000 0.744 114 E HN 0.323 nan 8.360 nan 0.000 0.451 115 L N 0.386 121.566 121.223 -0.071 0.000 2.017 115 L HA -0.206 4.137 4.340 0.005 0.000 0.208 115 L C 2.640 179.505 176.870 -0.008 0.000 1.073 115 L CA 1.173 55.945 54.840 -0.114 0.000 0.745 115 L CB -0.504 41.557 42.059 0.003 0.000 0.894 115 L HN 0.101 nan 8.230 nan 0.000 0.432 116 A N 0.260 123.145 122.820 0.108 0.000 1.883 116 A HA -0.235 4.088 4.320 0.005 0.000 0.217 116 A C 2.029 179.700 177.584 0.145 0.000 1.186 116 A CA 2.094 54.234 52.037 0.171 0.000 0.624 116 A CB -0.626 18.446 19.000 0.121 0.000 0.822 116 A HN 0.460 nan 8.150 nan 0.000 0.444 117 N N -1.020 117.740 118.700 0.101 0.000 2.166 117 N HA -0.127 4.615 4.740 0.005 0.000 0.186 117 N C 1.426 177.026 175.510 0.150 0.000 1.019 117 N CA 1.507 54.624 53.050 0.112 0.000 0.856 117 N CB -0.641 37.892 38.487 0.076 0.000 0.993 117 N HN 0.568 nan 8.380 nan 0.000 0.426 118 F N 1.089 120.972 119.950 -0.112 0.000 2.075 118 F HA -0.111 4.416 4.527 0.001 0.000 0.297 118 F C 1.807 177.566 175.800 -0.069 0.000 1.113 118 F CA 1.240 59.132 58.000 -0.179 0.000 1.218 118 F CB -0.436 38.322 39.000 -0.404 0.000 0.984 118 F HN -0.167 nan 8.300 nan 0.000 0.472 119 F N 0.922 120.891 119.950 0.032 0.000 2.186 119 F HA -0.097 4.434 4.527 0.007 0.000 0.299 119 F C 2.369 178.204 175.800 0.058 0.000 1.090 119 F CA 1.537 59.505 58.000 -0.053 0.000 1.307 119 F CB -1.383 37.624 39.000 0.013 0.000 1.019 119 F HN 0.119 nan 8.300 nan 0.000 0.489 120 D N -1.106 119.435 120.400 0.235 0.000 2.117 120 D HA -0.232 4.410 4.640 0.005 0.000 0.198 120 D C 2.127 178.503 176.300 0.128 0.000 0.982 120 D CA 1.495 55.590 54.000 0.157 0.000 0.828 120 D CB -0.205 40.671 40.800 0.128 0.000 0.967 120 D HN 0.370 nan 8.370 nan 0.000 0.464 121 H N -1.573 117.527 119.070 0.050 0.000 2.387 121 H HA -0.087 4.470 4.556 0.002 0.000 0.299 121 H C 1.741 177.080 175.328 0.018 0.000 1.090 121 H CA 1.741 57.805 56.048 0.027 0.000 1.332 121 H CB -0.360 29.425 29.762 0.038 0.000 1.386 121 H HN 0.226 nan 8.280 nan 0.000 0.516 122 F N 1.455 121.399 119.950 -0.010 0.000 2.102 122 F HA -0.143 4.386 4.527 0.003 0.000 0.298 122 F C 2.443 178.204 175.800 -0.065 0.000 1.105 122 F CA 1.889 59.841 58.000 -0.080 0.000 1.239 122 F CB -0.449 38.438 39.000 -0.189 0.000 0.991 122 F HN 0.361 nan 8.300 nan 0.000 0.474 123 E N 0.525 120.692 120.200 -0.056 0.000 2.023 123 E HA -0.247 4.106 4.350 0.005 0.000 0.196 123 E C 2.330 178.805 176.600 -0.209 0.000 1.003 123 E CA 2.091 58.406 56.400 -0.142 0.000 0.809 123 E CB -0.425 29.286 29.700 0.019 0.000 0.755 123 E HN 0.436 nan 8.360 nan 0.000 0.449 124 R N -0.044 120.365 120.500 -0.153 0.000 2.091 124 R HA -0.075 4.268 4.340 0.005 0.000 0.238 124 R C 2.238 178.403 176.300 -0.225 0.000 1.136 124 R CA 1.842 57.840 56.100 -0.171 0.000 0.959 124 R CB -0.194 30.013 30.300 -0.155 0.000 0.856 124 R HN 0.132 nan 8.270 nan 0.000 0.437 125 K N -1.352 118.874 120.400 -0.289 0.000 2.360 125 K HA 0.145 4.468 4.320 0.005 0.000 0.196 125 K C 0.794 177.254 176.600 -0.233 0.000 1.049 125 K CA 0.480 56.612 56.287 -0.260 0.000 1.049 125 K CB 1.265 33.564 32.500 -0.335 0.000 0.881 125 K HN 0.344 nan 8.250 nan 0.000 0.542 126 G N 2.563 111.130 108.800 -0.389 0.000 2.168 126 G HA2 -0.347 3.616 3.960 0.005 0.000 0.263 126 G HA3 -0.347 3.616 3.960 0.005 0.000 0.263 126 G C -0.262 174.531 174.900 -0.179 0.000 0.977 126 G CA 1.248 46.067 45.100 -0.468 0.000 0.659 126 G HN 0.403 nan 8.290 nan 0.000 0.533 127 K N -1.872 118.540 120.400 0.020 0.000 2.568 127 K HA 0.877 5.200 4.320 0.005 0.000 0.273 127 K C -0.689 176.118 176.600 0.344 0.000 0.951 127 K CA -0.536 55.896 56.287 0.243 0.000 0.854 127 K CB 1.834 34.431 32.500 0.162 0.000 1.424 127 K HN 1.522 nan 8.250 nan 0.000 0.427 128 A N 1.502 124.485 122.820 0.273 0.000 2.608 128 A HA 0.696 5.019 4.320 0.005 0.000 0.292 128 A C -1.610 176.126 177.584 0.254 0.000 1.066 128 A CA -1.061 51.087 52.037 0.185 0.000 0.676 128 A CB 1.598 20.569 19.000 -0.049 0.000 1.277 128 A HN 0.632 nan 8.150 nan 0.000 0.413 129 R N 0.082 120.735 120.500 0.256 0.000 2.750 129 R HA 0.810 5.153 4.340 0.005 0.000 0.281 129 R C -1.462 174.925 176.300 0.146 0.000 0.972 129 R CA -0.576 55.658 56.100 0.224 0.000 0.912 129 R CB 2.367 32.709 30.300 0.071 0.000 1.187 129 R HN 0.755 nan 8.270 nan 0.000 0.464 130 I N -0.152 120.394 120.570 -0.040 0.000 2.913 130 I HA 0.318 4.491 4.170 0.005 0.000 0.302 130 I C -1.092 174.955 176.117 -0.117 0.000 1.246 130 I CA -0.334 60.801 61.300 -0.275 0.000 1.010 130 I CB 2.703 40.148 38.000 -0.925 0.000 1.259 130 I HN 0.486 nan 8.210 nan 0.000 0.434 131 S N 5.824 121.457 115.700 -0.112 0.000 2.532 131 S HA 0.804 5.277 4.470 0.005 0.000 0.301 131 S C -1.015 173.568 174.600 -0.029 0.000 1.083 131 S CA -0.636 57.543 58.200 -0.035 0.000 1.025 131 S CB 1.576 64.736 63.200 -0.066 0.000 1.056 131 S HN 0.398 nan 8.310 nan 0.000 0.494 132 L N 1.246 122.494 121.223 0.041 0.000 2.403 132 L HA 0.654 4.996 4.340 0.005 0.000 0.253 132 L C -0.793 176.116 176.870 0.065 0.000 1.045 132 L CA -1.027 53.837 54.840 0.040 0.000 0.845 132 L CB 1.748 43.837 42.059 0.051 0.000 1.447 132 L HN 0.557 nan 8.230 nan 0.000 0.411 133 E N 0.330 120.575 120.200 0.074 0.000 2.244 133 E HA 0.812 5.165 4.350 0.005 0.000 0.266 133 E C -0.960 175.729 176.600 0.149 0.000 0.914 133 E CA -0.803 55.654 56.400 0.096 0.000 0.794 133 E CB 2.711 32.444 29.700 0.056 0.000 1.210 133 E HN 0.688 nan 8.360 nan 0.000 0.414 134 A N 0.896 123.836 122.820 0.200 0.000 2.515 134 A HA 0.877 5.200 4.320 0.005 0.000 0.296 134 A C -1.447 176.166 177.584 0.049 0.000 1.094 134 A CA -0.491 51.611 52.037 0.107 0.000 0.718 134 A CB 1.830 20.864 19.000 0.056 0.000 1.307 134 A HN 0.622 nan 8.150 nan 0.000 0.408 135 A N 0.551 123.365 122.820 -0.010 0.000 2.498 135 A HA 0.826 5.149 4.320 0.005 0.000 0.298 135 A C -1.177 176.281 177.584 -0.210 0.000 1.075 135 A CA -0.398 51.543 52.037 -0.160 0.000 0.714 135 A CB 0.984 19.851 19.000 -0.223 0.000 1.299 135 A HN 0.800 nan 8.150 nan 0.000 0.407 136 I N 1.056 121.407 120.570 -0.366 0.000 2.465 136 I HA 0.482 4.654 4.170 0.005 0.000 0.291 136 I C -1.330 174.556 176.117 -0.385 0.000 1.014 136 I CA -0.428 60.741 61.300 -0.218 0.000 1.093 136 I CB 1.794 39.720 38.000 -0.124 0.000 1.267 136 I HN 0.700 nan 8.210 nan 0.000 0.431 137 Y N 3.273 123.577 120.300 0.007 0.000 2.562 137 Y HA 0.353 4.906 4.550 0.004 0.000 0.343 137 Y C 0.824 176.742 175.900 0.031 0.000 1.025 137 Y CA -0.640 57.473 58.100 0.021 0.000 1.082 137 Y CB 1.266 39.740 38.460 0.024 0.000 1.264 137 Y HN 0.440 nan 8.280 nan 0.000 0.478 138 N N -0.098 118.729 118.700 0.212 0.000 2.290 138 N HA -0.099 4.644 4.740 0.005 0.000 0.179 138 N C -0.459 175.138 175.510 0.144 0.000 1.016 138 N CA 0.388 53.536 53.050 0.163 0.000 0.871 138 N CB 0.133 38.724 38.487 0.174 0.000 0.987 138 N HN 0.568 nan 8.380 nan 0.000 0.431 139 D N 0.346 120.835 120.400 0.149 0.000 2.472 139 D HA 0.043 4.685 4.640 0.005 0.000 0.248 139 D C 0.829 177.159 176.300 0.049 0.000 1.174 139 D CA -0.023 54.025 54.000 0.080 0.000 0.883 139 D CB 0.878 41.709 40.800 0.050 0.000 1.149 139 D HN 0.245 nan 8.370 nan 0.000 0.488 140 A N 3.377 126.219 122.820 0.036 0.000 1.972 140 A HA -0.158 4.164 4.320 0.005 0.000 0.219 140 A C 2.237 179.821 177.584 0.001 0.000 1.169 140 A CA 1.094 53.145 52.037 0.023 0.000 0.635 140 A CB -0.481 18.532 19.000 0.021 0.000 0.810 140 A HN 0.778 nan 8.150 nan 0.000 0.446 141 C N -1.116 118.175 119.300 -0.015 0.000 2.514 141 C HA 0.237 4.700 4.460 0.005 0.000 0.271 141 C C 1.494 176.447 174.990 -0.061 0.000 1.399 141 C CA -0.519 58.481 59.018 -0.030 0.000 1.765 141 C CB -1.472 26.252 27.740 -0.028 0.000 1.893 141 C HN 0.356 nan 8.230 nan 0.000 0.531 145 I N 2.420 123.293 120.570 0.506 0.000 2.505 145 I HA 0.125 4.298 4.170 0.005 0.000 0.287 145 I C -0.032 176.207 176.117 0.204 0.000 1.104 145 I CA 0.319 61.833 61.300 0.357 0.000 1.387 145 I CB 0.225 38.446 38.000 0.368 0.000 1.404 145 I HN 0.603 nan 8.210 nan 0.000 0.528 146 E N 6.907 127.200 120.200 0.155 0.000 2.340 146 E HA 0.412 4.765 4.350 0.005 0.000 0.273 146 E C -2.566 174.095 176.600 0.101 0.000 0.891 146 E CA -1.990 54.457 56.400 0.079 0.000 0.757 146 E CB 1.848 31.553 29.700 0.008 0.000 1.231 146 E HN 0.155 nan 8.360 nan 0.000 0.439 147 P HA -0.243 nan 4.420 nan 0.000 0.216 147 P C 1.082 178.418 177.300 0.061 0.000 1.150 147 P CA 1.395 64.531 63.100 0.060 0.000 0.843 147 P CB 0.119 31.840 31.700 0.034 0.000 0.787 148 E N -0.684 119.543 120.200 0.045 0.000 2.418 148 E HA -0.064 4.289 4.350 0.005 0.000 0.197 148 E C 0.390 177.020 176.600 0.050 0.000 1.026 148 E CA 0.925 57.347 56.400 0.036 0.000 0.862 148 E CB -0.660 29.049 29.700 0.015 0.000 0.799 148 E HN 0.154 nan 8.360 nan 0.000 0.518 149 T N 0.821 115.423 114.554 0.080 0.000 3.009 149 T HA 0.330 4.683 4.350 0.005 0.000 0.346 149 T C -0.825 174.028 174.700 0.255 0.000 1.092 149 T CA -0.962 61.217 62.100 0.132 0.000 1.080 149 T CB 0.522 69.438 68.868 0.081 0.000 1.037 149 T HN -0.210 nan 8.240 nan 0.000 0.487 150 K N 5.876 126.375 120.400 0.165 0.000 2.477 150 K HA 0.118 4.440 4.320 0.005 0.000 0.275 150 K C -1.922 174.748 176.600 0.116 0.000 1.054 150 K CA -0.531 55.831 56.287 0.125 0.000 1.135 150 K CB 0.165 32.707 32.500 0.070 0.000 0.854 150 K HN 0.500 nan 8.250 nan 0.000 0.484 151 P HA 0.103 nan 4.420 nan 0.000 0.276 151 P C -0.197 176.988 177.300 -0.192 0.000 1.252 151 P CA -0.433 62.440 63.100 -0.378 0.000 0.802 151 P CB 1.393 32.696 31.700 -0.661 0.000 1.035 152 S N -0.627 114.954 115.700 -0.198 0.000 2.414 152 S HA 0.077 4.549 4.470 0.005 0.000 0.227 152 S C 0.880 175.416 174.600 -0.107 0.000 1.022 152 S CA 0.450 58.592 58.200 -0.096 0.000 0.958 152 S CB 0.009 63.172 63.200 -0.063 0.000 0.797 152 S HN 0.312 nan 8.310 nan 0.000 0.493 153 V N 1.443 121.244 119.914 -0.188 0.000 2.841 153 V HA 0.427 4.550 4.120 0.005 0.000 0.310 153 V C -0.960 175.006 176.094 -0.213 0.000 1.090 153 V CA -0.880 61.300 62.300 -0.200 0.000 0.930 153 V CB 2.346 34.054 31.823 -0.192 0.000 1.014 153 V HN 0.071 nan 8.190 nan 0.000 0.425 154 K N 3.347 123.643 120.400 -0.174 0.000 2.318 154 K HA 0.716 5.039 4.320 0.005 0.000 0.249 154 K C -1.630 174.951 176.600 -0.032 0.000 0.942 154 K CA -0.602 55.624 56.287 -0.101 0.000 0.808 154 K CB 2.861 35.308 32.500 -0.088 0.000 1.189 154 K HN 0.523 nan 8.250 nan 0.000 0.428 155 F N 1.727 121.586 119.950 -0.151 0.000 2.581 155 F HA 0.437 4.968 4.527 0.007 0.000 0.311 155 F C -1.476 174.273 175.800 -0.085 0.000 1.113 155 F CA -0.651 57.264 58.000 -0.141 0.000 0.935 155 F CB 1.637 40.528 39.000 -0.181 0.000 1.232 155 F HN 0.381 nan 8.300 nan 0.000 0.445 156 N N 3.120 121.300 118.700 -0.866 0.000 2.314 156 N HA 0.646 5.389 4.740 0.005 0.000 0.294 156 N C -0.783 174.020 175.510 -1.179 0.000 1.029 156 N CA -0.530 52.098 53.050 -0.704 0.000 0.845 156 N CB 2.187 40.454 38.487 -0.366 0.000 1.321 156 N HN 0.901 nan 8.380 nan 0.000 0.481 157 G N 0.073 108.491 108.800 -0.636 0.000 2.571 157 G HA2 0.492 4.455 3.960 0.005 0.000 0.304 157 G HA3 0.492 4.455 3.960 0.005 0.000 0.304 157 G C -1.379 173.424 174.900 -0.161 0.000 1.314 157 G CA -0.346 44.528 45.100 -0.377 0.000 0.975 157 G HN 0.409 nan 8.290 nan 0.000 0.485 158 Q N 0.158 119.752 119.800 -0.343 0.000 2.365 158 Q HA 0.663 5.006 4.340 0.005 0.000 0.269 158 Q C -1.752 173.972 176.000 -0.459 0.000 1.061 158 Q CA -0.777 54.895 55.803 -0.219 0.000 0.816 158 Q CB 2.135 30.784 28.738 -0.148 0.000 1.325 158 Q HN 0.577 nan 8.270 nan 0.000 0.446 159 Y N -0.107 120.199 120.300 0.009 0.000 2.553 159 Y HA 0.757 5.309 4.550 0.003 0.000 0.347 159 Y C -0.518 175.427 175.900 0.075 0.000 1.019 159 Y CA -0.865 57.265 58.100 0.049 0.000 1.032 159 Y CB 2.547 41.001 38.460 -0.010 0.000 1.284 159 Y HN 0.700 nan 8.280 nan 0.000 0.466 160 A N 2.702 125.668 122.820 0.244 0.000 2.386 160 A HA 0.866 5.189 4.320 0.005 0.000 0.311 160 A C -1.077 176.633 177.584 0.210 0.000 1.068 160 A CA -0.766 51.406 52.037 0.224 0.000 0.743 160 A CB 0.741 19.839 19.000 0.163 0.000 1.258 160 A HN 0.730 nan 8.150 nan 0.000 0.429 161 I N -0.456 120.222 120.570 0.179 0.000 2.493 161 I HA 0.829 5.002 4.170 0.005 0.000 0.298 161 I C -1.275 174.954 176.117 0.187 0.000 0.998 161 I CA -0.912 60.424 61.300 0.061 0.000 1.137 161 I CB 1.629 39.492 38.000 -0.228 0.000 1.310 161 I HN 0.453 nan 8.210 nan 0.000 0.445 162 L N 3.820 125.183 121.223 0.234 0.000 2.436 162 L HA 0.505 4.847 4.340 0.005 0.000 0.268 162 L C -0.293 176.802 176.870 0.375 0.000 0.974 162 L CA -1.068 53.958 54.840 0.311 0.000 0.826 162 L CB 1.816 43.986 42.059 0.186 0.000 1.291 162 L HN 0.520 nan 8.230 nan 0.000 0.406 163 K N 2.573 123.178 120.400 0.342 0.000 2.550 163 K HA 0.006 4.329 4.320 0.005 0.000 0.280 163 K C -0.230 176.456 176.600 0.143 0.000 0.987 163 K CA 0.517 56.917 56.287 0.188 0.000 1.048 163 K CB 0.177 32.651 32.500 -0.044 0.000 0.879 163 K HN 0.691 nan 8.250 nan 0.000 0.491 164 N N 0.000 118.780 118.700 0.133 0.000 1.763 164 N HA 0.000 4.743 4.740 0.005 0.000 0.220 164 N CA 0.000 53.107 53.050 0.095 0.000 0.885 164 N CB 0.000 38.548 38.487 0.102 0.000 1.341 164 N HN 0.000 nan 8.380 nan 0.000 0.667