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 3kz9_1_C DATA FIRST_RESID 3 DATA SEQUENCE SIAKRPRTRL SPLKRKQQLX EIALEVFARR GIGRGGHADI AEIAQVSVAT DATA SEQUENCE VFNYFPTRED LVDEVLNHVV RQFSNFLSDN IDLDLHAKEN IANITNAXIE DATA SEQUENCE LVVQDNHWLK VWFEWSASTR DEVWPLFVTT NRTNQLLVQN XFIKAIERGE DATA SEQUENCE VCDQHNPEDL ANLFHGICYS LFVQANRTNN TAELSKLVSS YLDXLCIYKR DATA SEQUENCE EHE 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.601 174.600 0.002 0.000 1.055 3 S CA 0.000 58.200 58.200 0.001 0.000 1.107 3 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 4 I N 3.439 124.008 120.570 -0.002 0.000 2.533 4 I HA 0.422 4.592 4.170 0.000 0.000 0.284 4 I C 0.801 176.920 176.117 0.004 0.000 1.109 4 I CA 0.027 61.326 61.300 -0.002 0.000 1.412 4 I CB 1.211 39.203 38.000 -0.015 0.000 1.396 4 I HN 0.410 nan 8.210 nan 0.000 0.543 5 A N 7.536 130.363 122.820 0.012 0.000 2.440 5 A HA 0.249 4.569 4.320 0.000 0.000 0.251 5 A C 0.120 177.710 177.584 0.010 0.000 1.089 5 A CA -0.393 51.651 52.037 0.013 0.000 0.779 5 A CB 0.118 19.130 19.000 0.019 0.000 1.022 5 A HN 0.702 nan 8.150 nan 0.000 0.492 6 K N 2.065 122.470 120.400 0.008 0.000 2.326 6 K HA 0.205 4.526 4.320 0.000 0.000 0.275 6 K C -0.065 176.540 176.600 0.009 0.000 1.018 6 K CA -0.301 55.990 56.287 0.007 0.000 0.962 6 K CB 0.540 33.045 32.500 0.008 0.000 0.953 6 K HN 0.604 nan 8.250 nan 0.000 0.475 7 R N 2.731 123.236 120.500 0.007 0.000 2.390 7 R HA 0.204 4.544 4.340 0.000 0.000 0.291 7 R C -2.388 173.917 176.300 0.008 0.000 1.070 7 R CA -2.168 53.937 56.100 0.007 0.000 1.014 7 R CB -0.075 30.227 30.300 0.003 0.000 1.007 7 R HN 0.428 nan 8.270 nan 0.000 0.466 8 P HA 0.041 nan 4.420 nan 0.000 0.267 8 P C -0.279 177.027 177.300 0.009 0.000 1.200 8 P CA 0.083 63.189 63.100 0.009 0.000 0.772 8 P CB 0.488 32.193 31.700 0.009 0.000 0.855 9 R N 0.912 121.418 120.500 0.011 0.000 2.491 9 R HA 0.511 4.851 4.340 0.000 0.000 0.283 9 R C 0.571 176.878 176.300 0.012 0.000 1.072 9 R CA 0.312 56.420 56.100 0.013 0.000 1.048 9 R CB 0.345 30.654 30.300 0.016 0.000 0.983 9 R HN 0.453 nan 8.270 nan 0.000 0.450 10 T N 1.037 115.598 114.554 0.012 0.000 2.792 10 T HA 0.297 4.647 4.350 0.000 0.000 0.303 10 T C -1.442 173.266 174.700 0.014 0.000 1.310 10 T CA -0.918 61.189 62.100 0.012 0.000 1.007 10 T CB 1.285 70.157 68.868 0.008 0.000 1.335 10 T HN 0.610 nan 8.240 nan 0.000 0.504 11 R N 2.456 122.965 120.500 0.015 0.000 2.312 11 R HA 0.762 5.102 4.340 0.000 0.000 0.311 11 R C -1.134 175.176 176.300 0.017 0.000 1.004 11 R CA -0.504 55.608 56.100 0.020 0.000 0.902 11 R CB 0.403 30.716 30.300 0.021 0.000 1.073 11 R HN 0.573 nan 8.270 nan 0.000 0.457 12 L N 2.502 123.737 121.223 0.020 0.000 2.371 12 L HA 0.401 4.741 4.340 0.000 0.000 0.262 12 L C 0.046 176.934 176.870 0.031 0.000 1.006 12 L CA -1.105 53.743 54.840 0.014 0.000 0.818 12 L CB 2.337 44.392 42.059 -0.008 0.000 1.354 12 L HN 0.816 nan 8.230 nan 0.000 0.415 13 S N 0.418 116.135 115.700 0.028 0.000 2.584 13 S HA 0.232 4.702 4.470 0.000 0.000 0.270 13 S C -2.007 172.635 174.600 0.070 0.000 1.346 13 S CA -0.864 57.362 58.200 0.043 0.000 1.018 13 S CB 0.844 64.062 63.200 0.031 0.000 0.899 13 S HN 0.429 nan 8.310 nan 0.000 0.542 14 P HA -0.161 nan 4.420 nan 0.000 0.216 14 P C 1.735 179.122 177.300 0.146 0.000 1.157 14 P CA 0.788 64.014 63.100 0.209 0.000 0.880 14 P CB -0.092 31.693 31.700 0.141 0.000 0.791 15 L N -0.147 121.118 121.223 0.071 0.000 1.990 15 L HA -0.212 4.128 4.340 0.000 0.000 0.213 15 L C 1.963 178.830 176.870 -0.006 0.000 1.072 15 L CA 2.197 57.056 54.840 0.032 0.000 0.755 15 L CB -1.022 41.050 42.059 0.023 0.000 0.889 15 L HN -0.175 nan 8.230 nan 0.000 0.432 16 K N -0.613 119.781 120.400 -0.009 0.000 2.155 16 K HA -0.157 4.163 4.320 0.000 0.000 0.203 16 K C 2.299 178.851 176.600 -0.079 0.000 1.052 16 K CA 1.156 57.425 56.287 -0.030 0.000 0.948 16 K CB -0.273 32.219 32.500 -0.013 0.000 0.728 16 K HN 0.244 nan 8.250 nan 0.000 0.448 17 R N 2.279 122.710 120.500 -0.116 0.000 2.066 17 R HA -0.120 4.220 4.340 0.000 0.000 0.232 17 R C 2.153 178.184 176.300 -0.449 0.000 1.131 17 R CA 1.833 57.778 56.100 -0.260 0.000 0.955 17 R CB -0.366 29.768 30.300 -0.278 0.000 0.851 17 R HN -0.017 nan 8.270 nan 0.000 0.432 18 K N 0.433 120.524 120.400 -0.515 0.000 2.063 18 K HA -0.218 4.102 4.320 0.000 0.000 0.208 18 K C 2.113 178.611 176.600 -0.169 0.000 1.048 18 K CA 2.088 58.121 56.287 -0.424 0.000 0.928 18 K CB -0.295 32.113 32.500 -0.154 0.000 0.713 18 K HN 0.404 nan 8.250 nan 0.000 0.442 19 Q N 0.282 120.015 119.800 -0.111 0.000 2.084 19 Q HA -0.276 4.064 4.340 0.000 0.000 0.202 19 Q C 2.277 178.236 176.000 -0.069 0.000 0.978 19 Q CA 1.846 57.610 55.803 -0.064 0.000 0.844 19 Q CB -0.170 28.548 28.738 -0.034 0.000 0.898 19 Q HN 0.571 nan 8.270 nan 0.000 0.426 20 Q N 0.160 119.908 119.800 -0.086 0.000 2.061 20 Q HA -0.125 4.215 4.340 0.000 0.000 0.204 20 Q C 0.833 176.786 176.000 -0.078 0.000 0.984 20 Q CA 0.859 56.619 55.803 -0.071 0.000 0.846 20 Q CB -0.079 28.614 28.738 -0.075 0.000 0.902 20 Q HN 0.375 nan 8.270 nan 0.000 0.421 24 I N 2.218 122.749 120.570 -0.064 0.000 2.202 24 I HA -0.183 3.988 4.170 0.000 0.000 0.242 24 I C 2.646 178.672 176.117 -0.152 0.000 1.091 24 I CA 1.498 62.748 61.300 -0.083 0.000 1.368 24 I CB -0.219 37.733 38.000 -0.080 0.000 1.058 24 I HN 0.146 nan 8.210 nan 0.000 0.410 25 A N 1.226 123.896 122.820 -0.249 0.000 1.892 25 A HA -0.205 4.115 4.320 0.000 0.000 0.218 25 A C 2.299 179.641 177.584 -0.403 0.000 1.188 25 A CA 1.657 53.434 52.037 -0.432 0.000 0.631 25 A CB -1.021 17.599 19.000 -0.632 0.000 0.822 25 A HN 0.391 nan 8.150 nan 0.000 0.447 26 L N -1.030 120.055 121.223 -0.229 0.000 2.042 26 L HA -0.237 4.103 4.340 0.000 0.000 0.210 26 L C 2.652 179.495 176.870 -0.044 0.000 1.076 26 L CA 1.975 56.792 54.840 -0.039 0.000 0.749 26 L CB -0.563 41.575 42.059 0.131 0.000 0.893 26 L HN 0.566 nan 8.230 nan 0.000 0.432 27 E N -0.020 120.090 120.200 -0.150 0.000 2.077 27 E HA -0.186 4.164 4.350 0.000 0.000 0.193 27 E C 2.238 178.735 176.600 -0.172 0.000 0.989 27 E CA 1.302 57.481 56.400 -0.369 0.000 0.800 27 E CB 0.133 29.670 29.700 -0.272 0.000 0.746 27 E HN 0.241 nan 8.360 nan 0.000 0.452 28 V N 0.624 120.493 119.914 -0.076 0.000 2.261 28 V HA -0.243 3.877 4.120 0.000 0.000 0.246 28 V C 2.105 178.302 176.094 0.171 0.000 1.047 28 V CA 1.634 63.947 62.300 0.023 0.000 1.015 28 V CB -0.602 31.231 31.823 0.018 0.000 0.642 28 V HN 0.306 nan 8.190 nan 0.000 0.446 29 F N 0.825 120.720 119.950 -0.091 0.000 2.171 29 F HA -0.089 4.438 4.527 0.000 0.000 0.300 29 F C 2.419 178.187 175.800 -0.052 0.000 1.090 29 F CA 0.885 58.835 58.000 -0.083 0.000 1.293 29 F CB -1.382 37.582 39.000 -0.059 0.000 1.013 29 F HN 0.126 nan 8.300 nan 0.000 0.486 30 A N -0.421 122.491 122.820 0.152 0.000 1.930 30 A HA -0.167 4.153 4.320 0.000 0.000 0.217 30 A C 2.401 180.007 177.584 0.036 0.000 1.175 30 A CA 1.596 53.688 52.037 0.091 0.000 0.627 30 A CB -0.608 18.409 19.000 0.029 0.000 0.815 30 A HN 0.308 nan 8.150 nan 0.000 0.443 31 R N -1.200 119.293 120.500 -0.012 0.000 2.100 31 R HA 0.081 4.421 4.340 0.000 0.000 0.220 31 R C 2.003 178.296 176.300 -0.012 0.000 1.091 31 R CA 1.098 57.188 56.100 -0.018 0.000 0.986 31 R CB -0.005 30.272 30.300 -0.038 0.000 0.888 31 R HN 0.417 nan 8.270 nan 0.000 0.444 32 R N -1.183 119.311 120.500 -0.011 0.000 2.307 32 R HA 0.279 4.619 4.340 0.000 0.000 0.200 32 R C -0.254 175.995 176.300 -0.085 0.000 0.893 32 R CA 0.434 56.512 56.100 -0.037 0.000 1.042 32 R CB 1.734 32.018 30.300 -0.026 0.000 1.059 32 R HN 0.334 nan 8.270 nan 0.000 0.530 33 G N 1.006 109.741 108.800 -0.108 0.000 2.587 33 G HA2 -0.117 3.843 3.960 0.000 0.000 0.686 33 G HA3 -0.117 3.843 3.960 0.000 0.000 0.686 33 G C -0.796 173.831 174.900 -0.455 0.000 1.236 33 G CA -1.153 43.824 45.100 -0.204 0.000 0.820 33 G HN -0.041 nan 8.290 nan 0.000 0.645 34 I N 1.556 121.771 120.570 -0.590 0.000 2.683 34 I HA 0.307 4.477 4.170 0.000 0.000 0.286 34 I C 1.950 177.378 176.117 -1.149 0.000 1.175 34 I CA 1.816 62.454 61.300 -1.103 0.000 1.429 34 I CB -0.186 37.106 38.000 -1.180 0.000 1.371 34 I HN 2.246 nan 8.210 nan 0.000 0.569 35 G N 6.092 113.836 108.800 -1.761 0.000 2.187 35 G HA2 -0.319 3.641 3.960 0.000 0.000 0.261 35 G HA3 -0.319 3.641 3.960 0.000 0.000 0.261 35 G C 1.217 175.817 174.900 -0.500 0.000 1.000 35 G CA 0.172 44.726 45.100 -0.910 0.000 0.718 35 G HN 0.564 nan 8.290 nan 0.000 0.519 36 R N 0.209 120.399 120.500 -0.516 0.000 2.173 36 R HA 0.175 4.515 4.340 0.000 0.000 0.208 36 R C 1.730 177.972 176.300 -0.096 0.000 1.035 36 R CA 0.881 56.840 56.100 -0.235 0.000 1.004 36 R CB -0.536 29.642 30.300 -0.204 0.000 0.917 36 R HN 0.524 nan 8.270 nan 0.000 0.462 37 G N -0.637 108.155 108.800 -0.012 0.000 2.451 37 G HA2 0.540 4.500 3.960 0.000 0.000 0.303 37 G HA3 0.540 4.500 3.960 0.000 0.000 0.303 37 G C -0.260 174.734 174.900 0.157 0.000 1.166 37 G CA 0.110 45.283 45.100 0.121 0.000 0.884 37 G HN 0.275 nan 8.290 nan 0.000 0.514 38 G N -1.505 107.347 108.800 0.086 0.000 3.021 38 G HA2 0.413 4.373 3.960 0.000 0.000 0.290 38 G HA3 0.413 4.373 3.960 0.000 0.000 0.290 38 G C 0.300 175.197 174.900 -0.006 0.000 1.291 38 G CA -0.323 44.826 45.100 0.082 0.000 0.834 38 G HN 0.505 nan 8.290 nan 0.000 0.564 39 H N -0.132 118.856 119.070 -0.136 0.000 2.352 39 H HA -0.038 4.518 4.556 0.000 0.000 0.299 39 H C 2.805 178.083 175.328 -0.083 0.000 1.097 39 H CA 2.437 58.358 56.048 -0.212 0.000 1.311 39 H CB -0.092 29.380 29.762 -0.483 0.000 1.377 39 H HN 0.454 nan 8.280 nan 0.000 0.504 40 A N 0.681 123.566 122.820 0.108 0.000 1.902 40 A HA -0.199 4.121 4.320 0.000 0.000 0.217 40 A C 1.823 179.432 177.584 0.042 0.000 1.181 40 A CA 2.045 54.132 52.037 0.083 0.000 0.623 40 A CB -0.333 18.718 19.000 0.085 0.000 0.818 40 A HN 0.342 nan 8.150 nan 0.000 0.443 41 D N -0.169 120.245 120.400 0.024 0.000 2.117 41 D HA -0.061 4.579 4.640 0.000 0.000 0.198 41 D C 1.801 178.090 176.300 -0.018 0.000 0.982 41 D CA 0.976 54.980 54.000 0.006 0.000 0.828 41 D CB -0.298 40.508 40.800 0.009 0.000 0.967 41 D HN 0.515 nan 8.370 nan 0.000 0.464 42 I N 0.975 121.514 120.570 -0.050 0.000 2.202 42 I HA -0.235 3.936 4.170 0.000 0.000 0.242 42 I C 2.413 178.509 176.117 -0.035 0.000 1.091 42 I CA 0.989 62.241 61.300 -0.081 0.000 1.368 42 I CB -0.208 37.686 38.000 -0.176 0.000 1.058 42 I HN -0.071 nan 8.210 nan 0.000 0.410 43 A N 0.236 123.054 122.820 -0.004 0.000 1.908 43 A HA -0.292 4.028 4.320 0.000 0.000 0.218 43 A C 2.329 179.928 177.584 0.025 0.000 1.181 43 A CA 2.101 54.156 52.037 0.030 0.000 0.627 43 A CB -0.704 18.335 19.000 0.066 0.000 0.818 43 A HN 0.514 nan 8.150 nan 0.000 0.445 44 E N -0.428 119.784 120.200 0.021 0.000 2.077 44 E HA -0.168 4.182 4.350 0.000 0.000 0.193 44 E C 1.840 178.445 176.600 0.009 0.000 0.989 44 E CA 1.357 57.768 56.400 0.018 0.000 0.800 44 E CB -0.184 29.526 29.700 0.017 0.000 0.746 44 E HN 0.679 nan 8.360 nan 0.000 0.452 45 I N 0.533 121.103 120.570 -0.001 0.000 2.406 45 I HA -0.134 4.036 4.170 0.000 0.000 0.249 45 I C 2.386 178.501 176.117 -0.004 0.000 1.122 45 I CA 0.827 62.123 61.300 -0.005 0.000 1.431 45 I CB -0.084 37.906 38.000 -0.016 0.000 1.087 45 I HN 0.126 nan 8.210 nan 0.000 0.424 46 A N -0.411 122.405 122.820 -0.007 0.000 2.066 46 A HA -0.124 4.196 4.320 0.000 0.000 0.218 46 A C 1.230 178.818 177.584 0.007 0.000 1.157 46 A CA 0.425 52.458 52.037 -0.006 0.000 0.670 46 A CB -0.289 18.704 19.000 -0.013 0.000 0.804 46 A HN 0.568 nan 8.150 nan 0.000 0.453 47 Q N -1.295 118.514 119.800 0.014 0.000 2.468 47 Q HA -0.150 4.190 4.340 0.000 0.000 0.289 47 Q C -0.145 175.872 176.000 0.029 0.000 1.299 47 Q CA 0.525 56.341 55.803 0.021 0.000 0.838 47 Q CB -2.619 26.130 28.738 0.017 0.000 1.195 47 Q HN 1.065 nan 8.270 nan 0.000 0.456 48 V N -3.454 116.482 119.914 0.037 0.000 3.158 48 V HA 0.834 4.954 4.120 0.000 0.000 0.315 48 V C 0.578 176.713 176.094 0.068 0.000 1.148 48 V CA -0.385 61.947 62.300 0.053 0.000 1.042 48 V CB 2.070 33.929 31.823 0.061 0.000 1.101 48 V HN 0.334 nan 8.190 nan 0.000 0.448 49 S N 0.257 116.008 115.700 0.085 0.000 2.592 49 S HA 0.326 4.796 4.470 0.000 0.000 0.271 49 S C 0.997 175.679 174.600 0.138 0.000 1.326 49 S CA 0.035 58.295 58.200 0.100 0.000 1.024 49 S CB 1.262 64.521 63.200 0.098 0.000 0.921 49 S HN 1.002 nan 8.310 nan 0.000 0.527 50 V N 2.145 122.155 119.914 0.159 0.000 2.392 50 V HA -0.233 3.887 4.120 0.000 0.000 0.249 50 V C 2.935 179.242 176.094 0.356 0.000 1.059 50 V CA 2.365 64.809 62.300 0.240 0.000 1.051 50 V CB -1.835 30.145 31.823 0.263 0.000 0.658 50 V HN 1.037 nan 8.190 nan 0.000 0.455 51 A N -0.229 122.755 122.820 0.274 0.000 1.892 51 A HA -0.284 4.036 4.320 0.000 0.000 0.218 51 A C 2.412 180.158 177.584 0.269 0.000 1.188 51 A CA 2.753 54.946 52.037 0.259 0.000 0.631 51 A CB -1.110 17.972 19.000 0.137 0.000 0.822 51 A HN 0.506 nan 8.150 nan 0.000 0.447 52 T N -0.187 114.499 114.554 0.219 0.000 2.684 52 T HA -0.144 4.206 4.350 0.000 0.000 0.267 52 T C 1.897 176.793 174.700 0.327 0.000 1.036 52 T CA 1.711 63.952 62.100 0.234 0.000 1.148 52 T CB -0.567 68.417 68.868 0.193 0.000 0.863 52 T HN 0.193 nan 8.240 nan 0.000 0.436 53 V N 0.720 120.805 119.914 0.286 0.000 2.332 53 V HA -0.163 3.957 4.120 0.000 0.000 0.248 53 V C 2.122 178.445 176.094 0.382 0.000 1.055 53 V CA 1.674 64.148 62.300 0.290 0.000 1.038 53 V CB -0.855 31.042 31.823 0.123 0.000 0.651 53 V HN 0.374 nan 8.190 nan 0.000 0.450 54 F N 1.066 121.244 119.950 0.380 0.000 2.269 54 F HA -0.111 4.416 4.527 0.000 0.000 0.301 54 F C 2.299 178.201 175.800 0.169 0.000 1.082 54 F CA 1.308 59.495 58.000 0.313 0.000 1.360 54 F CB -0.666 38.418 39.000 0.142 0.000 1.041 54 F HN 0.217 nan 8.300 nan 0.000 0.512 55 N N -0.585 118.267 118.700 0.253 0.000 2.094 55 N HA -0.238 4.502 4.740 0.000 0.000 0.191 55 N C 1.686 177.074 175.510 -0.203 0.000 1.023 55 N CA 1.685 54.721 53.050 -0.022 0.000 0.857 55 N CB -0.834 37.554 38.487 -0.165 0.000 1.013 55 N HN 0.315 nan 8.380 nan 0.000 0.426 56 Y N -1.220 119.039 120.300 -0.068 0.000 2.365 56 Y HA 0.141 4.691 4.550 0.000 0.000 0.293 56 Y C 0.177 175.670 175.900 -0.679 0.000 1.119 56 Y CA 0.442 58.299 58.100 -0.405 0.000 1.203 56 Y CB 0.150 38.297 38.460 -0.521 0.000 1.026 56 Y HN -0.116 nan 8.280 nan 0.000 0.549 57 F N -0.554 119.517 119.950 0.202 0.000 2.686 57 F HA 0.372 4.899 4.527 0.000 0.000 0.365 57 F C -2.149 173.848 175.800 0.329 0.000 1.196 57 F CA -2.797 55.312 58.000 0.182 0.000 1.198 57 F CB 1.038 40.054 39.000 0.027 0.000 1.454 57 F HN -0.175 nan 8.300 nan 0.000 0.539 58 P HA -0.104 nan 4.420 nan 0.000 0.218 58 P C 0.600 178.184 177.300 0.474 0.000 1.146 58 P CA 1.479 64.812 63.100 0.388 0.000 0.813 58 P CB 0.157 31.972 31.700 0.193 0.000 0.778 59 T N -5.945 108.856 114.554 0.411 0.000 2.864 59 T HA 0.391 4.741 4.350 0.000 0.000 0.289 59 T C 1.009 175.937 174.700 0.381 0.000 1.082 59 T CA -0.990 61.323 62.100 0.354 0.000 1.009 59 T CB 1.833 70.833 68.868 0.221 0.000 1.234 59 T HN -0.299 nan 8.240 nan 0.000 0.526 60 R N 0.429 121.107 120.500 0.297 0.000 2.080 60 R HA -0.108 4.233 4.340 0.000 0.000 0.236 60 R C 1.838 178.280 176.300 0.237 0.000 1.137 60 R CA 2.169 58.443 56.100 0.291 0.000 0.943 60 R CB -0.889 29.525 30.300 0.190 0.000 0.846 60 R HN 0.813 nan 8.270 nan 0.000 0.431 61 E N 0.754 121.070 120.200 0.194 0.000 2.130 61 E HA -0.176 4.174 4.350 0.000 0.000 0.196 61 E C 1.693 178.408 176.600 0.191 0.000 0.998 61 E CA 1.528 58.031 56.400 0.172 0.000 0.806 61 E CB -0.280 29.501 29.700 0.135 0.000 0.738 61 E HN 0.374 nan 8.360 nan 0.000 0.459 62 D N -0.044 120.492 120.400 0.227 0.000 2.104 62 D HA -0.147 4.493 4.640 0.000 0.000 0.194 62 D C 1.964 178.437 176.300 0.288 0.000 0.994 62 D CA 0.741 54.902 54.000 0.268 0.000 0.830 62 D CB -0.315 40.680 40.800 0.326 0.000 0.959 62 D HN 0.119 nan 8.370 nan 0.000 0.452 63 L N 0.718 122.050 121.223 0.181 0.000 1.994 63 L HA -0.144 4.196 4.340 0.000 0.000 0.208 63 L C 2.309 179.145 176.870 -0.057 0.000 1.071 63 L CA 1.391 56.104 54.840 -0.213 0.000 0.745 63 L CB -0.601 41.170 42.059 -0.480 0.000 0.892 63 L HN -0.132 nan 8.230 nan 0.000 0.431 64 V N 0.048 120.047 119.914 0.142 0.000 2.287 64 V HA -0.316 3.804 4.120 0.000 0.000 0.248 64 V C 2.419 178.727 176.094 0.356 0.000 1.053 64 V CA 2.145 64.657 62.300 0.354 0.000 1.027 64 V CB -0.806 31.234 31.823 0.362 0.000 0.646 64 V HN 0.535 nan 8.190 nan 0.000 0.447 65 D N -0.516 120.024 120.400 0.233 0.000 2.097 65 D HA -0.161 4.479 4.640 0.000 0.000 0.195 65 D C 2.282 178.673 176.300 0.151 0.000 0.989 65 D CA 1.291 55.391 54.000 0.167 0.000 0.827 65 D CB 0.014 40.898 40.800 0.140 0.000 0.966 65 D HN 0.527 nan 8.370 nan 0.000 0.456 66 E N 0.308 120.617 120.200 0.180 0.000 2.051 66 E HA -0.123 4.227 4.350 0.000 0.000 0.192 66 E C 2.400 179.100 176.600 0.166 0.000 0.991 66 E CA 0.582 57.101 56.400 0.198 0.000 0.799 66 E CB 0.022 29.937 29.700 0.359 0.000 0.748 66 E HN 0.147 nan 8.360 nan 0.000 0.449 67 V N 1.681 121.665 119.914 0.116 0.000 2.343 67 V HA -0.250 3.870 4.120 0.000 0.000 0.247 67 V C 2.413 178.682 176.094 0.291 0.000 1.051 67 V CA 1.407 63.799 62.300 0.152 0.000 1.036 67 V CB -0.486 31.352 31.823 0.025 0.000 0.654 67 V HN 0.192 nan 8.190 nan 0.000 0.451 68 L N 0.798 122.148 121.223 0.212 0.000 2.027 68 L HA -0.111 4.229 4.340 0.000 0.000 0.206 68 L C 2.208 179.052 176.870 -0.043 0.000 1.074 68 L CA 1.915 56.675 54.840 -0.132 0.000 0.745 68 L CB -1.118 40.654 42.059 -0.477 0.000 0.898 68 L HN 0.279 nan 8.230 nan 0.000 0.433 69 N N -0.748 117.962 118.700 0.017 0.000 2.061 69 N HA -0.275 4.465 4.740 0.000 0.000 0.193 69 N C 1.934 177.483 175.510 0.065 0.000 1.030 69 N CA 1.767 54.832 53.050 0.025 0.000 0.856 69 N CB -0.514 38.005 38.487 0.053 0.000 1.023 69 N HN 0.614 nan 8.380 nan 0.000 0.424 70 H N 0.625 119.721 119.070 0.043 0.000 2.290 70 H HA -0.078 4.478 4.556 0.000 0.000 0.298 70 H C 2.002 177.356 175.328 0.043 0.000 1.087 70 H CA 2.515 58.585 56.048 0.037 0.000 1.291 70 H CB -0.265 29.539 29.762 0.070 0.000 1.369 70 H HN 0.079 nan 8.280 nan 0.000 0.492 71 V N -1.786 118.260 119.914 0.220 0.000 2.427 71 V HA -0.129 3.991 4.120 0.000 0.000 0.248 71 V C 2.326 178.566 176.094 0.243 0.000 1.051 71 V CA 1.469 63.965 62.300 0.327 0.000 1.048 71 V CB -1.083 31.126 31.823 0.644 0.000 0.666 71 V HN 0.314 nan 8.190 nan 0.000 0.456 72 V N 0.719 120.749 119.914 0.193 0.000 2.287 72 V HA -0.254 3.866 4.120 0.000 0.000 0.248 72 V C 2.987 179.070 176.094 -0.018 0.000 1.053 72 V CA 2.776 65.152 62.300 0.127 0.000 1.027 72 V CB -0.872 30.943 31.823 -0.013 0.000 0.646 72 V HN 0.487 nan 8.190 nan 0.000 0.447 73 R N -0.622 119.811 120.500 -0.112 0.000 2.096 73 R HA -0.157 4.183 4.340 0.000 0.000 0.235 73 R C 2.475 178.575 176.300 -0.333 0.000 1.127 73 R CA 1.315 57.300 56.100 -0.191 0.000 0.968 73 R CB -0.280 29.901 30.300 -0.198 0.000 0.861 73 R HN 0.519 nan 8.270 nan 0.000 0.440 74 Q N -0.480 118.991 119.800 -0.549 0.000 2.079 74 Q HA -0.156 4.184 4.340 0.000 0.000 0.200 74 Q C 1.920 177.416 176.000 -0.841 0.000 0.974 74 Q CA 1.290 56.507 55.803 -0.976 0.000 0.840 74 Q CB -0.273 27.384 28.738 -1.803 0.000 0.898 74 Q HN 0.303 nan 8.270 nan 0.000 0.430 75 F N 1.286 120.855 119.950 -0.636 0.000 2.186 75 F HA -0.190 4.337 4.527 0.000 0.000 0.299 75 F C 2.676 178.371 175.800 -0.175 0.000 1.090 75 F CA 1.445 59.214 58.000 -0.387 0.000 1.307 75 F CB -0.208 38.281 39.000 -0.852 0.000 1.019 75 F HN 0.022 nan 8.300 nan 0.000 0.489 76 S N 0.305 115.954 115.700 -0.085 0.000 2.356 76 S HA -0.214 4.256 4.470 0.000 0.000 0.223 76 S C 2.005 176.509 174.600 -0.159 0.000 1.032 76 S CA 1.796 59.944 58.200 -0.087 0.000 1.005 76 S CB -0.491 62.678 63.200 -0.053 0.000 0.867 76 S HN 0.469 nan 8.310 nan 0.000 0.449 77 N N 0.908 119.491 118.700 -0.194 0.000 2.084 77 N HA -0.083 4.657 4.740 0.000 0.000 0.190 77 N C 1.465 176.876 175.510 -0.165 0.000 1.030 77 N CA 1.473 54.416 53.050 -0.179 0.000 0.849 77 N CB -0.942 37.424 38.487 -0.202 0.000 1.012 77 N HN 0.588 nan 8.380 nan 0.000 0.423 78 F N 1.894 121.645 119.950 -0.331 0.000 2.095 78 F HA -0.111 4.416 4.527 0.000 0.000 0.298 78 F C 2.081 177.694 175.800 -0.311 0.000 1.104 78 F CA 1.179 59.007 58.000 -0.286 0.000 1.232 78 F CB -0.430 38.407 39.000 -0.273 0.000 0.987 78 F HN -0.052 nan 8.300 nan 0.000 0.475 79 L N -0.445 120.437 121.223 -0.568 0.000 2.046 79 L HA -0.242 4.098 4.340 0.000 0.000 0.208 79 L C 2.581 179.230 176.870 -0.368 0.000 1.077 79 L CA 1.602 56.121 54.840 -0.535 0.000 0.747 79 L CB -0.890 40.991 42.059 -0.297 0.000 0.896 79 L HN 0.152 nan 8.230 nan 0.000 0.432 80 S N -0.413 115.131 115.700 -0.261 0.000 2.368 80 S HA -0.182 4.288 4.470 0.000 0.000 0.225 80 S C 1.471 175.952 174.600 -0.199 0.000 1.030 80 S CA 1.307 59.395 58.200 -0.186 0.000 0.999 80 S CB -0.333 62.786 63.200 -0.135 0.000 0.844 80 S HN 0.434 nan 8.310 nan 0.000 0.459 81 D N 1.487 121.751 120.400 -0.227 0.000 2.265 81 D HA -0.033 4.607 4.640 0.000 0.000 0.208 81 D C 1.009 177.175 176.300 -0.224 0.000 0.977 81 D CA 0.840 54.725 54.000 -0.192 0.000 0.871 81 D CB -0.217 40.491 40.800 -0.153 0.000 0.925 81 D HN 0.333 nan 8.370 nan 0.000 0.485 82 N N -0.318 118.183 118.700 -0.332 0.000 2.197 82 N HA 0.162 4.902 4.740 0.000 0.000 0.228 82 N C -0.135 175.242 175.510 -0.221 0.000 1.212 82 N CA -0.075 52.788 53.050 -0.311 0.000 0.883 82 N CB 1.785 39.956 38.487 -0.526 0.000 1.107 82 N HN 0.165 nan 8.380 nan 0.000 0.519 83 I N 0.575 121.031 120.570 -0.190 0.000 2.412 83 I HA 0.215 4.385 4.170 0.000 0.000 0.296 83 I C -0.480 175.574 176.117 -0.105 0.000 0.987 83 I CA -0.539 60.678 61.300 -0.138 0.000 1.180 83 I CB 1.801 39.721 38.000 -0.133 0.000 1.340 83 I HN -0.236 nan 8.210 nan 0.000 0.455 84 D N 6.583 126.932 120.400 -0.085 0.000 2.473 84 D HA 0.270 4.910 4.640 0.000 0.000 0.253 84 D C 0.522 176.785 176.300 -0.060 0.000 1.233 84 D CA -0.392 53.568 54.000 -0.066 0.000 0.908 84 D CB 1.666 42.434 40.800 -0.054 0.000 1.170 84 D HN 0.418 nan 8.370 nan 0.000 0.558 85 L N 2.044 123.233 121.223 -0.057 0.000 2.456 85 L HA -0.054 4.286 4.340 0.000 0.000 0.224 85 L C 1.006 177.851 176.870 -0.043 0.000 1.148 85 L CA 0.643 55.450 54.840 -0.054 0.000 0.825 85 L CB 0.049 42.079 42.059 -0.048 0.000 0.937 85 L HN 0.280 nan 8.230 nan 0.000 0.450 86 D N -0.062 120.317 120.400 -0.035 0.000 2.347 86 D HA 0.126 4.766 4.640 0.000 0.000 0.213 86 D C 0.833 177.124 176.300 -0.016 0.000 0.985 86 D CA 0.525 54.511 54.000 -0.024 0.000 0.879 86 D CB 0.273 41.060 40.800 -0.021 0.000 0.919 86 D HN 0.239 nan 8.370 nan 0.000 0.526 87 L N 0.384 121.595 121.223 -0.019 0.000 2.399 87 L HA 0.209 4.549 4.340 0.000 0.000 0.265 87 L C 0.913 177.792 176.870 0.015 0.000 1.089 87 L CA -0.824 54.017 54.840 0.001 0.000 0.802 87 L CB 1.122 43.175 42.059 -0.009 0.000 1.180 87 L HN 0.071 nan 8.230 nan 0.000 0.454 88 H N 1.004 120.041 119.070 -0.055 0.000 2.871 88 H HA 0.001 4.557 4.556 0.000 0.000 0.355 88 H C 0.762 176.051 175.328 -0.064 0.000 1.092 88 H CA 0.513 56.526 56.048 -0.057 0.000 1.420 88 H CB 1.620 31.332 29.762 -0.083 0.000 1.400 88 H HN 0.806 nan 8.280 nan 0.000 0.604 89 A N 5.317 128.049 122.820 -0.147 0.000 1.940 89 A HA -0.267 4.053 4.320 0.000 0.000 0.221 89 A C 2.418 180.094 177.584 0.153 0.000 1.190 89 A CA 2.223 54.250 52.037 -0.016 0.000 0.647 89 A CB -0.540 18.460 19.000 -0.000 0.000 0.821 89 A HN 0.860 nan 8.150 nan 0.000 0.457 90 K N -0.617 119.976 120.400 0.322 0.000 2.057 90 K HA -0.185 4.135 4.320 0.000 0.000 0.207 90 K C 2.099 178.683 176.600 -0.027 0.000 1.049 90 K CA 1.647 57.898 56.287 -0.061 0.000 0.931 90 K CB -0.192 31.932 32.500 -0.626 0.000 0.714 90 K HN 0.635 nan 8.250 nan 0.000 0.440 91 E N 0.266 120.461 120.200 -0.009 0.000 2.072 91 E HA -0.175 4.175 4.350 0.000 0.000 0.191 91 E C 1.689 178.284 176.600 -0.008 0.000 0.985 91 E CA 1.388 57.778 56.400 -0.017 0.000 0.801 91 E CB 0.013 29.703 29.700 -0.016 0.000 0.750 91 E HN 0.402 nan 8.360 nan 0.000 0.452 92 N N 0.149 118.837 118.700 -0.019 0.000 2.069 92 N HA -0.167 4.573 4.740 0.000 0.000 0.191 92 N C 1.910 177.398 175.510 -0.036 0.000 1.031 92 N CA 1.171 54.192 53.050 -0.048 0.000 0.852 92 N CB -0.063 38.367 38.487 -0.095 0.000 1.018 92 N HN 0.099 nan 8.380 nan 0.000 0.423 93 I N 1.019 121.550 120.570 -0.064 0.000 2.163 93 I HA -0.323 3.847 4.170 0.000 0.000 0.243 93 I C 2.422 178.606 176.117 0.111 0.000 1.085 93 I CA 1.116 62.372 61.300 -0.073 0.000 1.347 93 I CB -0.365 37.544 38.000 -0.151 0.000 1.044 93 I HN 0.190 nan 8.210 nan 0.000 0.408 94 A N 0.927 123.799 122.820 0.086 0.000 1.865 94 A HA -0.254 4.066 4.320 0.000 0.000 0.217 94 A C 2.084 179.733 177.584 0.110 0.000 1.191 94 A CA 2.285 54.384 52.037 0.104 0.000 0.623 94 A CB -0.790 18.241 19.000 0.052 0.000 0.826 94 A HN 0.438 nan 8.150 nan 0.000 0.444 95 N N 0.111 118.851 118.700 0.067 0.000 2.120 95 N HA -0.101 4.639 4.740 0.000 0.000 0.188 95 N C 1.646 177.201 175.510 0.076 0.000 1.024 95 N CA 1.612 54.691 53.050 0.048 0.000 0.852 95 N CB -0.539 37.946 38.487 -0.004 0.000 1.003 95 N HN 0.584 nan 8.380 nan 0.000 0.424 96 I N 0.814 121.445 120.570 0.103 0.000 2.163 96 I HA -0.262 3.909 4.170 0.000 0.000 0.243 96 I C 1.987 178.324 176.117 0.367 0.000 1.085 96 I CA 1.168 62.566 61.300 0.163 0.000 1.347 96 I CB -0.609 37.559 38.000 0.280 0.000 1.044 96 I HN 0.118 nan 8.210 nan 0.000 0.408 97 T N 0.395 115.181 114.554 0.387 0.000 2.684 97 T HA -0.199 4.151 4.350 0.000 0.000 0.267 97 T C 1.614 176.463 174.700 0.249 0.000 1.036 97 T CA 2.074 64.387 62.100 0.355 0.000 1.148 97 T CB -0.578 68.505 68.868 0.358 0.000 0.863 97 T HN 0.405 nan 8.240 nan 0.000 0.436 98 N N 1.004 119.817 118.700 0.189 0.000 2.270 98 N HA 0.174 4.914 4.740 0.000 0.000 0.181 98 N C 0.928 176.532 175.510 0.156 0.000 1.016 98 N CA 0.396 53.526 53.050 0.134 0.000 0.870 98 N CB -0.107 38.435 38.487 0.093 0.000 0.979 98 N HN 0.397 nan 8.380 nan 0.000 0.431 102 E N 2.496 122.730 120.200 0.058 0.000 2.097 102 E HA -0.155 4.195 4.350 0.000 0.000 0.196 102 E C 2.148 178.766 176.600 0.029 0.000 1.000 102 E CA 1.937 58.365 56.400 0.046 0.000 0.804 102 E CB -0.279 29.464 29.700 0.071 0.000 0.740 102 E HN 0.534 nan 8.360 nan 0.000 0.454 103 L N -0.677 120.562 121.223 0.026 0.000 2.093 103 L HA -0.135 4.205 4.340 0.000 0.000 0.208 103 L C 2.441 179.274 176.870 -0.062 0.000 1.085 103 L CA 0.786 55.606 54.840 -0.033 0.000 0.755 103 L CB -0.366 41.618 42.059 -0.124 0.000 0.904 103 L HN 0.096 nan 8.230 nan 0.000 0.435 104 V N -0.843 119.056 119.914 -0.025 0.000 2.307 104 V HA -0.215 3.905 4.120 0.000 0.000 0.245 104 V C 2.401 178.468 176.094 -0.047 0.000 1.045 104 V CA 1.326 63.623 62.300 -0.006 0.000 1.024 104 V CB -0.057 31.780 31.823 0.024 0.000 0.651 104 V HN 0.170 nan 8.190 nan 0.000 0.449 105 V N 0.463 120.350 119.914 -0.044 0.000 2.343 105 V HA -0.292 3.828 4.120 0.000 0.000 0.247 105 V C 2.406 178.477 176.094 -0.038 0.000 1.051 105 V CA 2.343 64.615 62.300 -0.048 0.000 1.036 105 V CB -0.667 31.134 31.823 -0.037 0.000 0.654 105 V HN 0.739 nan 8.190 nan 0.000 0.451 106 Q N 0.151 119.934 119.800 -0.029 0.000 2.482 106 Q HA -0.119 4.221 4.340 0.000 0.000 0.209 106 Q C 0.317 176.287 176.000 -0.050 0.000 0.961 106 Q CA 0.923 56.709 55.803 -0.027 0.000 0.945 106 Q CB -0.159 28.575 28.738 -0.006 0.000 1.012 106 Q HN 0.638 nan 8.270 nan 0.000 0.515 107 D N 0.805 121.168 120.400 -0.061 0.000 2.737 107 D HA -0.134 4.506 4.640 0.000 0.000 0.243 107 D C -1.382 174.819 176.300 -0.165 0.000 1.109 107 D CA 0.345 54.299 54.000 -0.077 0.000 0.702 107 D CB -1.391 39.372 40.800 -0.062 0.000 1.068 107 D HN 0.444 nan 8.370 nan 0.000 0.432 108 N N 0.518 119.121 118.700 -0.163 0.000 2.402 108 N HA 0.060 4.800 4.740 0.000 0.000 0.252 108 N C 1.165 176.563 175.510 -0.187 0.000 1.118 108 N CA -0.042 52.868 53.050 -0.233 0.000 0.945 108 N CB 0.377 38.638 38.487 -0.375 0.000 1.147 108 N HN 0.518 nan 8.380 nan 0.000 0.495 109 H N 1.431 120.511 119.070 0.016 0.000 2.387 109 H HA -0.151 4.406 4.556 0.000 0.000 0.299 109 H C 1.871 177.290 175.328 0.150 0.000 1.099 109 H CA 1.250 57.354 56.048 0.093 0.000 1.315 109 H CB 0.170 30.013 29.762 0.134 0.000 1.380 109 H HN 0.748 nan 8.280 nan 0.000 0.513 110 W N 1.069 122.553 121.300 0.306 0.000 2.342 110 W HA -0.182 4.478 4.660 0.000 0.000 0.297 110 W C 1.503 178.205 176.519 0.304 0.000 1.213 110 W CA 0.371 57.900 57.345 0.307 0.000 1.251 110 W CB -0.976 28.645 29.460 0.268 0.000 1.136 110 W HN 0.201 nan 8.180 nan 0.000 0.526 111 L N 2.091 122.916 121.223 -0.663 0.000 2.072 111 L HA -0.045 4.295 4.340 0.000 0.000 0.205 111 L C 2.866 179.722 176.870 -0.023 0.000 1.079 111 L CA 2.366 56.790 54.840 -0.694 0.000 0.752 111 L CB -1.115 40.239 42.059 -1.174 0.000 0.906 111 L HN -0.057 nan 8.230 nan 0.000 0.436 112 K N -0.950 119.522 120.400 0.119 0.000 2.032 112 K HA -0.168 4.152 4.320 0.000 0.000 0.209 112 K C 1.882 178.645 176.600 0.271 0.000 1.048 112 K CA 2.100 58.572 56.287 0.308 0.000 0.927 112 K CB -0.188 32.552 32.500 0.399 0.000 0.712 112 K HN 0.267 nan 8.250 nan 0.000 0.441 113 V N 0.132 120.244 119.914 0.329 0.000 2.287 113 V HA -0.255 3.865 4.120 0.000 0.000 0.248 113 V C 1.987 178.360 176.094 0.465 0.000 1.053 113 V CA 2.138 64.683 62.300 0.408 0.000 1.027 113 V CB -0.687 31.441 31.823 0.508 0.000 0.646 113 V HN 0.570 nan 8.190 nan 0.000 0.447 114 W N 0.038 121.515 121.300 0.296 0.000 2.335 114 W HA -0.229 4.431 4.660 0.000 0.000 0.311 114 W C 2.225 178.764 176.519 0.033 0.000 1.213 114 W CA 1.758 59.243 57.345 0.234 0.000 1.274 114 W CB -0.419 29.142 29.460 0.169 0.000 1.148 114 W HN 0.218 nan 8.180 nan 0.000 0.498 115 F N 1.153 121.154 119.950 0.086 0.000 2.113 115 F HA -0.187 4.340 4.527 0.000 0.000 0.297 115 F C 2.534 178.225 175.800 -0.182 0.000 1.103 115 F CA 1.976 59.848 58.000 -0.213 0.000 1.248 115 F CB -0.944 37.572 39.000 -0.807 0.000 0.999 115 F HN -0.152 nan 8.300 nan 0.000 0.475 116 E N -1.032 119.251 120.200 0.139 0.000 2.106 116 E HA -0.251 4.099 4.350 0.000 0.000 0.192 116 E C 2.227 178.797 176.600 -0.051 0.000 0.984 116 E CA 0.851 57.323 56.400 0.119 0.000 0.806 116 E CB -0.757 29.030 29.700 0.145 0.000 0.750 116 E HN 0.477 nan 8.360 nan 0.000 0.458 117 W N 2.207 123.353 121.300 -0.257 0.000 2.381 117 W HA -0.139 4.521 4.660 0.000 0.000 0.301 117 W C 2.525 178.478 176.519 -0.943 0.000 1.205 117 W CA 2.049 59.155 57.345 -0.399 0.000 1.285 117 W CB -0.516 28.835 29.460 -0.181 0.000 1.133 117 W HN 0.119 nan 8.180 nan 0.000 0.521 118 S N 0.307 115.297 115.700 -1.183 0.000 2.419 118 S HA -0.086 4.384 4.470 0.000 0.000 0.233 118 S C 1.729 175.855 174.600 -0.791 0.000 1.016 118 S CA 1.299 58.459 58.200 -1.732 0.000 0.974 118 S CB -0.542 61.791 63.200 -1.446 0.000 0.786 118 S HN 0.118 nan 8.310 nan 0.000 0.492 119 A N 0.765 123.258 122.820 -0.545 0.000 2.345 119 A HA 0.511 4.831 4.320 0.000 0.000 0.225 119 A C 0.984 178.388 177.584 -0.300 0.000 1.243 119 A CA 0.074 51.815 52.037 -0.493 0.000 0.875 119 A CB -0.339 18.176 19.000 -0.809 0.000 0.929 119 A HN 0.468 nan 8.150 nan 0.000 0.502 120 S N 0.322 115.898 115.700 -0.207 0.000 2.564 120 S HA 0.264 4.734 4.470 0.000 0.000 0.278 120 S C 1.316 175.902 174.600 -0.023 0.000 1.333 120 S CA 0.572 58.726 58.200 -0.078 0.000 1.048 120 S CB 0.528 63.732 63.200 0.007 0.000 0.900 120 S HN 0.628 nan 8.310 nan 0.000 0.505 121 T N 2.071 116.626 114.554 0.001 0.000 3.085 121 T HA 0.334 4.684 4.350 0.000 0.000 0.264 121 T C 0.342 175.160 174.700 0.196 0.000 1.019 121 T CA -0.373 61.741 62.100 0.023 0.000 0.910 121 T CB -0.068 68.774 68.868 -0.042 0.000 1.059 121 T HN 0.554 nan 8.240 nan 0.000 0.542 122 R N 1.982 122.612 120.500 0.216 0.000 2.265 122 R HA 0.300 4.640 4.340 0.000 0.000 0.314 122 R C 0.153 176.561 176.300 0.179 0.000 1.053 122 R CA -0.581 55.607 56.100 0.147 0.000 0.931 122 R CB 0.730 31.042 30.300 0.021 0.000 1.024 122 R HN 0.144 nan 8.270 nan 0.000 0.457 123 D N 2.434 122.893 120.400 0.099 0.000 2.265 123 D HA -0.174 4.466 4.640 0.000 0.000 0.208 123 D C 1.075 177.234 176.300 -0.234 0.000 0.977 123 D CA 1.308 55.256 54.000 -0.086 0.000 0.871 123 D CB 0.319 41.114 40.800 -0.008 0.000 0.925 123 D HN 0.634 nan 8.370 nan 0.000 0.485 124 E N 0.274 120.403 120.200 -0.117 0.000 2.474 124 E HA 0.038 4.388 4.350 0.000 0.000 0.195 124 E C 1.487 178.051 176.600 -0.061 0.000 1.039 124 E CA 0.160 56.501 56.400 -0.098 0.000 0.881 124 E CB 0.504 30.170 29.700 -0.057 0.000 0.970 124 E HN 0.157 nan 8.360 nan 0.000 0.486 125 V N 0.489 120.376 119.914 -0.046 0.000 3.029 125 V HA -0.022 4.098 4.120 0.000 0.000 0.230 125 V C 2.153 178.433 176.094 0.309 0.000 1.254 125 V CA 0.531 62.894 62.300 0.105 0.000 1.276 125 V CB -0.599 31.189 31.823 -0.059 0.000 1.080 125 V HN 0.467 nan 8.190 nan 0.000 0.495 126 W N 1.835 123.236 121.300 0.167 0.000 2.374 126 W HA 0.006 4.666 4.660 0.000 0.000 0.288 126 W C -1.004 175.617 176.519 0.169 0.000 1.218 126 W CA 1.330 58.779 57.345 0.174 0.000 1.245 126 W CB -2.289 27.199 29.460 0.046 0.000 1.126 126 W HN 0.373 nan 8.180 nan 0.000 0.545 127 P HA -0.158 nan 4.420 nan 0.000 0.218 127 P C 2.023 179.269 177.300 -0.090 0.000 1.149 127 P CA 1.440 64.270 63.100 -0.450 0.000 0.817 127 P CB -0.187 31.099 31.700 -0.690 0.000 0.785 128 L N -1.714 119.500 121.223 -0.015 0.000 1.989 128 L HA -0.165 4.175 4.340 0.000 0.000 0.211 128 L C 2.326 179.151 176.870 -0.075 0.000 1.071 128 L CA 1.893 56.742 54.840 0.015 0.000 0.749 128 L CB -1.654 40.503 42.059 0.164 0.000 0.890 128 L HN -0.076 nan 8.230 nan 0.000 0.431 129 F N -0.684 119.151 119.950 -0.192 0.000 2.095 129 F HA -0.225 4.302 4.527 0.000 0.000 0.298 129 F C 2.306 177.989 175.800 -0.194 0.000 1.104 129 F CA 1.525 59.284 58.000 -0.402 0.000 1.232 129 F CB -0.264 38.510 39.000 -0.377 0.000 0.987 129 F HN -0.148 nan 8.300 nan 0.000 0.475 130 V N -0.236 119.766 119.914 0.146 0.000 2.427 130 V HA -0.286 3.835 4.120 0.000 0.000 0.248 130 V C 2.268 178.328 176.094 -0.057 0.000 1.051 130 V CA 2.307 64.672 62.300 0.109 0.000 1.048 130 V CB -0.955 31.062 31.823 0.322 0.000 0.666 130 V HN 0.441 nan 8.190 nan 0.000 0.456 131 T N -0.462 114.053 114.554 -0.064 0.000 2.643 131 T HA -0.186 4.164 4.350 0.000 0.000 0.264 131 T C 1.955 176.567 174.700 -0.148 0.000 1.045 131 T CA 2.189 64.240 62.100 -0.083 0.000 1.155 131 T CB -0.411 68.418 68.868 -0.065 0.000 0.863 131 T HN 0.513 nan 8.240 nan 0.000 0.420 132 T N 1.760 116.174 114.554 -0.233 0.000 2.857 132 T HA -0.040 4.310 4.350 0.000 0.000 0.266 132 T C 1.866 176.378 174.700 -0.312 0.000 1.048 132 T CA 0.959 62.906 62.100 -0.255 0.000 1.139 132 T CB -0.383 68.312 68.868 -0.289 0.000 0.874 132 T HN 0.283 nan 8.240 nan 0.000 0.455 133 N N 1.043 119.423 118.700 -0.533 0.000 2.521 133 N HA 0.033 4.773 4.740 0.000 0.000 0.188 133 N C 1.773 177.160 175.510 -0.205 0.000 1.146 133 N CA 0.067 52.823 53.050 -0.490 0.000 0.893 133 N CB -0.130 37.693 38.487 -1.106 0.000 0.975 133 N HN 0.202 nan 8.380 nan 0.000 0.451 134 R N -0.394 120.017 120.500 -0.149 0.000 2.117 134 R HA -0.160 4.180 4.340 0.000 0.000 0.243 134 R C 1.766 178.060 176.300 -0.010 0.000 1.143 134 R CA 1.706 57.774 56.100 -0.054 0.000 0.968 134 R CB -0.763 29.514 30.300 -0.039 0.000 0.863 134 R HN 0.248 nan 8.270 nan 0.000 0.444 135 T N -0.018 114.524 114.554 -0.020 0.000 2.685 135 T HA -0.172 4.178 4.350 0.000 0.000 0.268 135 T C 1.284 176.017 174.700 0.056 0.000 1.034 135 T CA 2.250 64.356 62.100 0.010 0.000 1.149 135 T CB -0.203 68.661 68.868 -0.006 0.000 0.860 135 T HN 0.549 nan 8.240 nan 0.000 0.449 136 N N -0.479 118.276 118.700 0.090 0.000 2.333 136 N HA 0.001 4.741 4.740 0.000 0.000 0.178 136 N C 2.021 177.657 175.510 0.211 0.000 1.018 136 N CA 0.627 53.794 53.050 0.195 0.000 0.882 136 N CB -0.138 38.550 38.487 0.334 0.000 0.984 136 N HN 0.298 nan 8.380 nan 0.000 0.434 137 Q N 1.380 121.270 119.800 0.151 0.000 2.030 137 Q HA -0.130 4.210 4.340 0.000 0.000 0.204 137 Q C 1.946 178.034 176.000 0.147 0.000 0.986 137 Q CA 1.295 57.188 55.803 0.150 0.000 0.843 137 Q CB -0.415 28.375 28.738 0.086 0.000 0.904 137 Q HN 0.315 nan 8.270 nan 0.000 0.420 138 L N -0.120 121.165 121.223 0.103 0.000 2.012 138 L HA -0.155 4.185 4.340 0.000 0.000 0.210 138 L C 2.246 179.179 176.870 0.105 0.000 1.073 138 L CA 1.823 56.718 54.840 0.091 0.000 0.748 138 L CB -0.732 41.362 42.059 0.058 0.000 0.891 138 L HN 0.496 nan 8.230 nan 0.000 0.431 139 L N -1.693 119.594 121.223 0.106 0.000 2.042 139 L HA -0.223 4.117 4.340 0.000 0.000 0.210 139 L C 2.278 179.220 176.870 0.119 0.000 1.076 139 L CA 1.522 56.417 54.840 0.092 0.000 0.749 139 L CB -0.152 41.957 42.059 0.084 0.000 0.893 139 L HN 0.144 nan 8.230 nan 0.000 0.432 140 V N -0.490 119.544 119.914 0.200 0.000 2.379 140 V HA -0.258 3.862 4.120 0.000 0.000 0.245 140 V C 2.403 178.696 176.094 0.332 0.000 1.044 140 V CA 1.697 64.160 62.300 0.272 0.000 1.036 140 V CB -0.435 31.654 31.823 0.445 0.000 0.664 140 V HN 0.512 nan 8.190 nan 0.000 0.453 141 Q N -0.030 119.956 119.800 0.311 0.000 2.096 141 Q HA -0.135 4.205 4.340 0.000 0.000 0.204 141 Q C 0.965 177.103 176.000 0.230 0.000 0.982 141 Q CA 0.946 56.931 55.803 0.303 0.000 0.850 141 Q CB -0.139 28.715 28.738 0.193 0.000 0.901 141 Q HN 0.608 nan 8.270 nan 0.000 0.422 145 I N 1.081 121.774 120.570 0.204 0.000 2.163 145 I HA -0.294 3.876 4.170 0.000 0.000 0.243 145 I C 2.407 178.566 176.117 0.071 0.000 1.085 145 I CA 1.415 62.786 61.300 0.119 0.000 1.347 145 I CB -0.286 37.769 38.000 0.091 0.000 1.044 145 I HN 0.049 nan 8.210 nan 0.000 0.408 146 K N 0.787 121.210 120.400 0.039 0.000 2.057 146 K HA -0.141 4.179 4.320 0.000 0.000 0.207 146 K C 2.204 178.802 176.600 -0.003 0.000 1.049 146 K CA 1.586 57.877 56.287 0.007 0.000 0.931 146 K CB -0.429 32.061 32.500 -0.017 0.000 0.714 146 K HN 0.346 nan 8.250 nan 0.000 0.440 147 A N 1.372 124.188 122.820 -0.007 0.000 1.902 147 A HA -0.145 4.175 4.320 0.000 0.000 0.217 147 A C 2.251 179.852 177.584 0.029 0.000 1.181 147 A CA 1.295 53.321 52.037 -0.017 0.000 0.623 147 A CB -0.549 18.445 19.000 -0.010 0.000 0.818 147 A HN 0.218 nan 8.150 nan 0.000 0.443 148 I N -0.466 120.149 120.570 0.076 0.000 2.179 148 I HA -0.277 3.893 4.170 0.000 0.000 0.242 148 I C 2.484 178.627 176.117 0.044 0.000 1.088 148 I CA 1.719 63.063 61.300 0.073 0.000 1.357 148 I CB -0.499 37.553 38.000 0.086 0.000 1.051 148 I HN 0.422 nan 8.210 nan 0.000 0.409 149 E N 0.616 120.836 120.200 0.034 0.000 2.118 149 E HA -0.205 4.145 4.350 0.000 0.000 0.195 149 E C 2.076 178.685 176.600 0.015 0.000 0.992 149 E CA 0.932 57.345 56.400 0.022 0.000 0.804 149 E CB -0.084 29.626 29.700 0.017 0.000 0.741 149 E HN 0.425 nan 8.360 nan 0.000 0.458 150 R N -0.388 120.114 120.500 0.003 0.000 2.323 150 R HA 0.029 4.369 4.340 0.000 0.000 0.198 150 R C 1.084 177.386 176.300 0.003 0.000 0.988 150 R CA 0.468 56.563 56.100 -0.007 0.000 1.041 150 R CB 0.199 30.475 30.300 -0.039 0.000 0.926 150 R HN 0.249 nan 8.270 nan 0.000 0.476 151 G N 1.360 110.174 108.800 0.023 0.000 2.168 151 G HA2 -0.329 3.631 3.960 0.000 0.000 0.257 151 G HA3 -0.329 3.631 3.960 0.000 0.000 0.257 151 G C 0.539 175.473 174.900 0.057 0.000 0.997 151 G CA 0.726 45.857 45.100 0.050 0.000 0.708 151 G HN 0.478 nan 8.290 nan 0.000 0.520 152 E N -1.269 118.933 120.200 0.004 0.000 2.250 152 E HA 0.244 4.594 4.350 0.000 0.000 0.192 152 E C 0.784 177.479 176.600 0.158 0.000 0.986 152 E CA 0.748 57.125 56.400 -0.038 0.000 0.849 152 E CB 0.554 29.993 29.700 -0.435 0.000 0.797 152 E HN 0.375 nan 8.360 nan 0.000 0.482 153 V N 1.095 121.089 119.914 0.135 0.000 2.604 153 V HA 0.138 4.258 4.120 0.000 0.000 0.305 153 V C -0.052 176.126 176.094 0.139 0.000 1.043 153 V CA -0.995 61.403 62.300 0.163 0.000 0.888 153 V CB 1.786 33.723 31.823 0.190 0.000 0.995 153 V HN 0.242 nan 8.190 nan 0.000 0.429 154 C N 3.537 122.931 119.300 0.156 0.000 2.634 154 C HA 0.055 4.515 4.460 0.000 0.000 0.418 154 C C 1.682 176.691 174.990 0.033 0.000 1.373 154 C CA 0.082 59.156 59.018 0.094 0.000 1.756 154 C CB -0.458 27.324 27.740 0.071 0.000 2.589 154 C HN 1.107 nan 8.230 nan 0.000 0.602 155 D N 1.052 121.446 120.400 -0.010 0.000 2.371 155 D HA -0.151 4.489 4.640 0.000 0.000 0.221 155 D C 1.789 178.035 176.300 -0.090 0.000 0.986 155 D CA 0.567 54.555 54.000 -0.021 0.000 0.899 155 D CB -0.369 40.429 40.800 -0.003 0.000 0.902 155 D HN 0.778 nan 8.370 nan 0.000 0.530 156 Q N -0.162 119.510 119.800 -0.215 0.000 2.197 156 Q HA -0.169 4.171 4.340 0.000 0.000 0.207 156 Q C 0.030 175.827 176.000 -0.337 0.000 0.984 156 Q CA 0.953 56.555 55.803 -0.335 0.000 0.869 156 Q CB 0.027 28.445 28.738 -0.534 0.000 0.906 156 Q HN 0.492 nan 8.270 nan 0.000 0.426 157 H N 0.930 119.978 119.070 -0.035 0.000 2.562 157 H HA 0.122 4.678 4.556 0.000 0.000 0.314 157 H C -0.301 174.993 175.328 -0.057 0.000 1.079 157 H CA -0.605 55.406 56.048 -0.063 0.000 1.349 157 H CB 0.558 30.257 29.762 -0.106 0.000 1.432 157 H HN 0.177 nan 8.280 nan 0.000 0.479 158 N N 4.321 123.052 118.700 0.053 0.000 2.483 158 N HA -0.013 4.727 4.740 0.000 0.000 0.264 158 N C -1.755 173.750 175.510 -0.007 0.000 1.197 158 N CA -1.474 51.587 53.050 0.020 0.000 0.927 158 N CB 1.149 39.644 38.487 0.012 0.000 1.065 158 N HN 0.232 nan 8.380 nan 0.000 0.461 159 P HA -0.157 nan 4.420 nan 0.000 0.216 159 P C 0.958 178.257 177.300 -0.002 0.000 1.150 159 P CA 1.265 64.380 63.100 0.025 0.000 0.843 159 P CB 0.270 32.032 31.700 0.102 0.000 0.787 160 E N -0.409 119.803 120.200 0.020 0.000 2.077 160 E HA -0.211 4.139 4.350 0.000 0.000 0.193 160 E C 1.333 177.931 176.600 -0.004 0.000 0.989 160 E CA 1.328 57.745 56.400 0.028 0.000 0.800 160 E CB -0.330 29.388 29.700 0.030 0.000 0.746 160 E HN 0.126 nan 8.360 nan 0.000 0.452 161 D N 0.463 120.843 120.400 -0.034 0.000 2.117 161 D HA -0.124 4.516 4.640 0.000 0.000 0.198 161 D C 2.129 178.354 176.300 -0.125 0.000 0.982 161 D CA 0.686 54.655 54.000 -0.051 0.000 0.828 161 D CB -0.221 40.558 40.800 -0.036 0.000 0.967 161 D HN 0.245 nan 8.370 nan 0.000 0.464 162 L N 0.721 121.784 121.223 -0.268 0.000 2.012 162 L HA -0.204 4.136 4.340 0.000 0.000 0.210 162 L C 2.501 179.089 176.870 -0.471 0.000 1.073 162 L CA 1.449 55.912 54.840 -0.628 0.000 0.748 162 L CB -0.459 40.858 42.059 -1.237 0.000 0.891 162 L HN -0.003 nan 8.230 nan 0.000 0.431 163 A N -0.169 122.546 122.820 -0.174 0.000 1.930 163 A HA -0.177 4.144 4.320 0.000 0.000 0.217 163 A C 2.048 179.800 177.584 0.280 0.000 1.175 163 A CA 1.739 53.937 52.037 0.268 0.000 0.627 163 A CB -0.485 18.700 19.000 0.307 0.000 0.815 163 A HN 0.428 nan 8.150 nan 0.000 0.443 164 N N -0.281 118.504 118.700 0.141 0.000 2.216 164 N HA -0.091 4.649 4.740 0.000 0.000 0.183 164 N C 1.560 177.179 175.510 0.183 0.000 1.017 164 N CA 1.220 54.360 53.050 0.149 0.000 0.861 164 N CB -0.502 38.023 38.487 0.063 0.000 0.986 164 N HN 0.405 nan 8.380 nan 0.000 0.428 165 L N 0.335 121.633 121.223 0.125 0.000 2.017 165 L HA -0.051 4.289 4.340 0.000 0.000 0.208 165 L C 2.035 179.070 176.870 0.276 0.000 1.073 165 L CA 1.395 56.316 54.840 0.135 0.000 0.745 165 L CB -0.966 41.114 42.059 0.036 0.000 0.894 165 L HN 0.021 nan 8.230 nan 0.000 0.432 166 F N 0.051 120.103 119.950 0.171 0.000 2.095 166 F HA -0.268 4.259 4.527 0.000 0.000 0.298 166 F C 2.667 178.681 175.800 0.357 0.000 1.104 166 F CA 2.197 60.372 58.000 0.291 0.000 1.232 166 F CB -0.943 38.304 39.000 0.413 0.000 0.987 166 F HN 0.488 nan 8.300 nan 0.000 0.475 167 H N -0.466 118.720 119.070 0.192 0.000 2.352 167 H HA -0.022 4.534 4.556 0.000 0.000 0.299 167 H C 2.458 177.921 175.328 0.224 0.000 1.097 167 H CA 2.019 58.159 56.048 0.154 0.000 1.311 167 H CB -0.916 28.953 29.762 0.178 0.000 1.377 167 H HN 0.312 nan 8.280 nan 0.000 0.504 168 G N 0.620 109.518 108.800 0.163 0.000 2.440 168 G HA2 -0.243 3.717 3.960 0.000 0.000 0.218 168 G HA3 -0.243 3.717 3.960 0.000 0.000 0.218 168 G C 1.838 176.827 174.900 0.148 0.000 1.154 168 G CA 1.073 46.246 45.100 0.123 0.000 0.767 168 G HN 0.482 nan 8.290 nan 0.000 0.552 169 I N 0.238 120.926 120.570 0.197 0.000 2.142 169 I HA -0.206 3.964 4.170 0.000 0.000 0.240 169 I C 2.873 179.146 176.117 0.260 0.000 1.078 169 I CA 0.805 62.289 61.300 0.306 0.000 1.343 169 I CB -0.282 37.946 38.000 0.379 0.000 1.046 169 I HN 0.207 nan 8.210 nan 0.000 0.405 170 C N -0.206 119.183 119.300 0.148 0.000 2.413 170 C HA -0.243 4.217 4.460 0.000 0.000 0.276 170 C C 2.783 177.715 174.990 -0.096 0.000 1.248 170 C CA 0.749 59.828 59.018 0.102 0.000 1.742 170 C CB -1.135 26.716 27.740 0.184 0.000 2.017 170 C HN 0.528 nan 8.230 nan 0.000 0.481 171 Y N 1.348 121.504 120.300 -0.239 0.000 2.181 171 Y HA -0.193 4.357 4.550 0.000 0.000 0.288 171 Y C 2.831 178.629 175.900 -0.170 0.000 1.146 171 Y CA 2.011 59.863 58.100 -0.413 0.000 1.164 171 Y CB -0.571 37.713 38.460 -0.294 0.000 0.982 171 Y HN 0.288 nan 8.280 nan 0.000 0.515 172 S N -0.182 115.509 115.700 -0.016 0.000 2.356 172 S HA -0.181 4.289 4.470 0.000 0.000 0.223 172 S C 2.056 176.579 174.600 -0.127 0.000 1.032 172 S CA 1.608 59.818 58.200 0.016 0.000 1.005 172 S CB -0.629 62.746 63.200 0.291 0.000 0.867 172 S HN 0.528 nan 8.310 nan 0.000 0.449 173 L N 0.336 121.465 121.223 -0.157 0.000 2.042 173 L HA -0.078 4.262 4.340 0.000 0.000 0.210 173 L C 2.339 179.034 176.870 -0.292 0.000 1.076 173 L CA 1.818 56.483 54.840 -0.292 0.000 0.749 173 L CB -0.712 41.197 42.059 -0.250 0.000 0.893 173 L HN 0.442 nan 8.230 nan 0.000 0.432 174 F N 0.359 119.985 119.950 -0.540 0.000 2.095 174 F HA -0.222 4.306 4.527 0.000 0.000 0.298 174 F C 2.243 177.734 175.800 -0.515 0.000 1.104 174 F CA 1.746 59.363 58.000 -0.638 0.000 1.232 174 F CB -0.514 37.721 39.000 -1.275 0.000 0.987 174 F HN -0.246 nan 8.300 nan 0.000 0.475 175 V N 0.476 119.920 119.914 -0.785 0.000 2.255 175 V HA -0.359 3.761 4.120 0.000 0.000 0.247 175 V C 2.449 178.249 176.094 -0.490 0.000 1.051 175 V CA 2.414 64.293 62.300 -0.702 0.000 1.018 175 V CB -0.927 30.623 31.823 -0.455 0.000 0.641 175 V HN 0.367 nan 8.190 nan 0.000 0.445 176 Q N -0.324 119.262 119.800 -0.356 0.000 2.124 176 Q HA -0.089 4.251 4.340 0.000 0.000 0.202 176 Q C 2.169 178.010 176.000 -0.265 0.000 0.977 176 Q CA 1.804 57.451 55.803 -0.259 0.000 0.850 176 Q CB -0.519 28.090 28.738 -0.215 0.000 0.901 176 Q HN 0.683 nan 8.270 nan 0.000 0.429 177 A N -0.181 122.450 122.820 -0.314 0.000 2.119 177 A HA -0.084 4.236 4.320 0.000 0.000 0.217 177 A C 1.367 178.785 177.584 -0.278 0.000 1.153 177 A CA 1.129 53.012 52.037 -0.256 0.000 0.692 177 A CB -0.246 18.624 19.000 -0.217 0.000 0.799 177 A HN 0.345 nan 8.150 nan 0.000 0.458 178 N N -0.634 117.829 118.700 -0.394 0.000 2.463 178 N HA 0.037 4.777 4.740 0.000 0.000 0.181 178 N C 1.512 176.886 175.510 -0.226 0.000 1.078 178 N CA 0.460 53.307 53.050 -0.339 0.000 0.902 178 N CB 0.037 38.235 38.487 -0.482 0.000 0.970 178 N HN 0.449 nan 8.380 nan 0.000 0.451 179 R N -1.322 119.054 120.500 -0.208 0.000 2.334 179 R HA 0.197 4.537 4.340 0.000 0.000 0.212 179 R C 0.010 176.243 176.300 -0.113 0.000 0.897 179 R CA 0.333 56.344 56.100 -0.148 0.000 1.056 179 R CB 0.814 31.027 30.300 -0.144 0.000 1.046 179 R HN -0.035 nan 8.270 nan 0.000 0.513 180 T N -1.137 113.347 114.554 -0.116 0.000 2.923 180 T HA 0.186 4.536 4.350 0.000 0.000 0.311 180 T C -0.598 174.053 174.700 -0.083 0.000 1.183 180 T CA -0.700 61.347 62.100 -0.087 0.000 1.020 180 T CB 1.676 70.496 68.868 -0.080 0.000 1.165 180 T HN -0.116 nan 8.240 nan 0.000 0.482 181 N N 2.600 121.262 118.700 -0.062 0.000 2.282 181 N HA 0.045 4.785 4.740 0.000 0.000 0.185 181 N C 0.317 175.801 175.510 -0.044 0.000 1.099 181 N CA -0.063 52.956 53.050 -0.053 0.000 0.878 181 N CB 0.111 38.572 38.487 -0.042 0.000 0.993 181 N HN 0.603 nan 8.380 nan 0.000 0.481 182 N N 1.594 120.268 118.700 -0.043 0.000 2.394 182 N HA -0.064 4.676 4.740 0.000 0.000 0.277 182 N C 0.652 176.140 175.510 -0.035 0.000 1.346 182 N CA 0.505 53.534 53.050 -0.035 0.000 0.910 182 N CB 0.587 39.054 38.487 -0.033 0.000 1.201 182 N HN 0.029 nan 8.380 nan 0.000 0.488 183 T N 2.711 117.248 114.554 -0.028 0.000 2.867 183 T HA -0.066 4.284 4.350 0.000 0.000 0.268 183 T C 1.643 176.330 174.700 -0.021 0.000 1.057 183 T CA 1.509 63.595 62.100 -0.023 0.000 1.136 183 T CB 0.038 68.897 68.868 -0.016 0.000 0.874 183 T HN 0.680 nan 8.240 nan 0.000 0.466 184 A N 1.259 124.068 122.820 -0.019 0.000 1.897 184 A HA -0.037 4.283 4.320 0.000 0.000 0.215 184 A C 2.131 179.704 177.584 -0.018 0.000 1.181 184 A CA 1.333 53.361 52.037 -0.015 0.000 0.620 184 A CB -0.394 18.599 19.000 -0.012 0.000 0.821 184 A HN 0.533 nan 8.150 nan 0.000 0.443 185 E N -0.133 120.053 120.200 -0.024 0.000 2.077 185 E HA -0.126 4.224 4.350 0.000 0.000 0.193 185 E C 1.938 178.514 176.600 -0.040 0.000 0.989 185 E CA 1.000 57.383 56.400 -0.029 0.000 0.800 185 E CB -0.236 29.443 29.700 -0.034 0.000 0.746 185 E HN 0.573 nan 8.360 nan 0.000 0.452 186 L N 0.615 121.808 121.223 -0.049 0.000 2.056 186 L HA -0.156 4.184 4.340 0.000 0.000 0.207 186 L C 2.474 179.311 176.870 -0.056 0.000 1.078 186 L CA 0.831 55.630 54.840 -0.069 0.000 0.749 186 L CB -0.213 41.805 42.059 -0.069 0.000 0.901 186 L HN 0.099 nan 8.230 nan 0.000 0.433 187 S N -0.382 115.299 115.700 -0.030 0.000 2.370 187 S HA -0.237 4.233 4.470 0.000 0.000 0.226 187 S C 1.934 176.530 174.600 -0.007 0.000 1.033 187 S CA 1.348 59.541 58.200 -0.013 0.000 1.011 187 S CB -0.182 63.016 63.200 -0.004 0.000 0.852 187 S HN 0.312 nan 8.310 nan 0.000 0.457 188 K N 0.695 121.090 120.400 -0.009 0.000 2.057 188 K HA -0.095 4.225 4.320 0.000 0.000 0.207 188 K C 2.166 178.772 176.600 0.009 0.000 1.049 188 K CA 1.096 57.386 56.287 0.005 0.000 0.931 188 K CB -0.305 32.197 32.500 0.004 0.000 0.714 188 K HN 0.227 nan 8.250 nan 0.000 0.440 189 L N 1.162 122.369 121.223 -0.027 0.000 2.012 189 L HA -0.173 4.167 4.340 0.000 0.000 0.210 189 L C 2.160 178.971 176.870 -0.098 0.000 1.073 189 L CA 1.418 56.218 54.840 -0.067 0.000 0.748 189 L CB -0.513 41.450 42.059 -0.159 0.000 0.891 189 L HN -0.031 nan 8.230 nan 0.000 0.431 190 V N -0.939 118.918 119.914 -0.096 0.000 2.287 190 V HA -0.312 3.808 4.120 0.000 0.000 0.248 190 V C 2.570 178.707 176.094 0.072 0.000 1.053 190 V CA 1.974 64.250 62.300 -0.040 0.000 1.027 190 V CB -0.818 31.002 31.823 -0.005 0.000 0.646 190 V HN 0.518 nan 8.190 nan 0.000 0.447 191 S N 0.132 115.870 115.700 0.063 0.000 2.359 191 S HA -0.209 4.261 4.470 0.000 0.000 0.224 191 S C 2.207 176.880 174.600 0.122 0.000 1.035 191 S CA 1.764 60.014 58.200 0.084 0.000 1.018 191 S CB -0.377 62.855 63.200 0.053 0.000 0.876 191 S HN 0.640 nan 8.310 nan 0.000 0.448 192 S N 0.472 116.256 115.700 0.139 0.000 2.370 192 S HA -0.117 4.354 4.470 0.000 0.000 0.226 192 S C 1.596 176.347 174.600 0.252 0.000 1.033 192 S CA 1.302 59.609 58.200 0.177 0.000 1.011 192 S CB -0.528 62.786 63.200 0.189 0.000 0.852 192 S HN 0.587 nan 8.310 nan 0.000 0.457 193 Y N 1.397 121.735 120.300 0.062 0.000 2.133 193 Y HA -0.046 4.504 4.550 0.000 0.000 0.287 193 Y C 2.299 178.263 175.900 0.106 0.000 1.134 193 Y CA 0.733 58.882 58.100 0.081 0.000 1.133 193 Y CB -0.250 38.266 38.460 0.093 0.000 0.987 193 Y HN 0.142 nan 8.280 nan 0.000 0.502 194 L N -0.554 120.845 121.223 0.294 0.000 2.093 194 L HA -0.149 4.191 4.340 0.000 0.000 0.208 194 L C 0.547 177.530 176.870 0.188 0.000 1.085 194 L CA 0.489 55.470 54.840 0.236 0.000 0.755 194 L CB -0.618 41.565 42.059 0.206 0.000 0.904 194 L HN 0.186 nan 8.230 nan 0.000 0.435 198 C N 4.021 123.296 119.300 -0.041 0.000 2.627 198 C HA 0.391 4.851 4.460 0.000 0.000 0.369 198 C C 1.528 176.445 174.990 -0.122 0.000 1.246 198 C CA -0.270 58.743 59.018 -0.008 0.000 1.663 198 C CB -0.999 26.762 27.740 0.036 0.000 1.778 198 C HN 0.678 nan 8.230 nan 0.000 0.516 199 I N -2.701 117.639 120.570 -0.384 0.000 4.082 199 I HA 0.372 4.542 4.170 0.000 0.000 0.337 199 I C -0.285 175.646 176.117 -0.310 0.000 1.352 199 I CA -0.035 60.994 61.300 -0.451 0.000 1.097 199 I CB -0.156 37.448 38.000 -0.660 0.000 1.048 199 I HN 0.153 nan 8.210 nan 0.000 0.393 200 Y N 2.569 122.946 120.300 0.129 0.000 2.320 200 Y HA 0.528 5.078 4.550 0.000 0.000 0.324 200 Y C 0.411 176.388 175.900 0.129 0.000 1.190 200 Y CA -0.765 57.427 58.100 0.153 0.000 1.215 200 Y CB 0.764 39.324 38.460 0.167 0.000 1.221 200 Y HN -0.005 nan 8.280 nan 0.000 0.486 201 K N 2.903 123.472 120.400 0.282 0.000 2.207 201 K HA 0.399 4.719 4.320 0.000 0.000 0.255 201 K C -0.367 176.320 176.600 0.145 0.000 0.941 201 K CA -0.944 55.449 56.287 0.176 0.000 0.825 201 K CB 1.200 33.787 32.500 0.145 0.000 1.119 201 K HN 0.800 nan 8.250 nan 0.000 0.430 202 R N 3.122 123.659 120.500 0.062 0.000 2.538 202 R HA -0.056 4.284 4.340 0.000 0.000 0.282 202 R C -0.433 175.794 176.300 -0.121 0.000 1.009 202 R CA 0.233 56.292 56.100 -0.069 0.000 1.063 202 R CB 0.334 30.512 30.300 -0.202 0.000 0.945 202 R HN 0.763 nan 8.270 nan 0.000 0.414 203 E N 3.267 123.418 120.200 -0.081 0.000 2.414 203 E HA -0.009 4.341 4.350 0.000 0.000 0.263 203 E C -0.949 175.534 176.600 -0.194 0.000 1.000 203 E CA 0.167 56.536 56.400 -0.051 0.000 0.914 203 E CB 0.581 30.286 29.700 0.008 0.000 0.948 203 E HN 0.591 nan 8.360 nan 0.000 0.444 204 H N 0.854 119.949 119.070 0.042 0.000 2.710 204 H HA 0.226 4.782 4.556 0.000 0.000 0.361 204 H C -0.126 175.217 175.328 0.025 0.000 1.175 204 H CA -0.961 55.105 56.048 0.030 0.000 1.206 204 H CB 1.397 31.175 29.762 0.028 0.000 1.750 204 H HN 0.593 nan 8.280 nan 0.000 0.553 205 E N 0.000 120.304 120.200 0.173 0.000 2.725 205 E HA 0.000 4.350 4.350 0.000 0.000 0.291 205 E CA 0.000 56.453 56.400 0.089 0.000 0.976 205 E CB 0.000 29.744 29.700 0.074 0.000 0.812 205 E HN 0.000 nan 8.360 nan 0.000 0.440