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 1ezk_1_A DATA FIRST_RESID 2 DATA SEQUENCE SGLDKYLPGI EKLRRGDGEV EVKSLAGKLV FFYFSASWCP PCRGFTPQLI DATA SEQUENCE EFYDKFHESK NFEVVFCTWD EEEDGFAGYF AKMPWLAVPF AQSEAVQKLS DATA SEQUENCE KHFNVESIPT LIGVDADSGD VVTTRARATL VKDPEGEQFP WKDAPLEHH 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.636 174.600 0.060 0.000 1.055 2 S CA 0.000 58.238 58.200 0.063 0.000 1.107 2 S CB 0.000 63.254 63.200 0.090 0.000 0.593 3 G N -0.114 108.735 108.800 0.081 0.000 2.679 3 G HA2 0.151 4.112 3.960 0.002 0.000 0.212 3 G HA3 0.151 4.112 3.960 0.002 0.000 0.212 3 G C 0.897 175.880 174.900 0.138 0.000 1.137 3 G CA 0.420 45.572 45.100 0.087 0.000 0.787 3 G HN 0.615 nan 8.290 nan 0.000 0.534 4 L N 0.149 121.489 121.223 0.196 0.000 2.395 4 L HA 0.062 4.403 4.340 0.002 0.000 0.218 4 L C 2.050 179.025 176.870 0.174 0.000 1.130 4 L CA 0.322 55.359 54.840 0.328 0.000 0.826 4 L CB -0.173 42.084 42.059 0.331 0.000 0.941 4 L HN 0.059 nan 8.230 nan 0.000 0.451 5 D N 0.575 121.010 120.400 0.059 0.000 2.172 5 D HA -0.263 4.378 4.640 0.002 0.000 0.196 5 D C 2.107 178.348 176.300 -0.098 0.000 0.999 5 D CA 1.234 55.231 54.000 -0.004 0.000 0.856 5 D CB -0.066 40.727 40.800 -0.012 0.000 0.934 5 D HN 0.212 nan 8.370 nan 0.000 0.453 6 K N -0.394 119.862 120.400 -0.240 0.000 2.063 6 K HA -0.200 4.121 4.320 0.002 0.000 0.208 6 K C 1.603 177.896 176.600 -0.511 0.000 1.048 6 K CA 1.232 57.250 56.287 -0.449 0.000 0.928 6 K CB -0.106 31.944 32.500 -0.750 0.000 0.713 6 K HN 0.228 nan 8.250 nan 0.000 0.442 7 Y N 0.065 120.292 120.300 -0.121 0.000 2.365 7 Y HA 0.114 4.665 4.550 0.001 0.000 0.293 7 Y C 0.901 176.704 175.900 -0.162 0.000 1.119 7 Y CA 0.463 58.435 58.100 -0.214 0.000 1.203 7 Y CB 0.352 38.767 38.460 -0.075 0.000 1.026 7 Y HN -0.074 nan 8.280 nan 0.000 0.549 8 L N 3.135 124.419 121.223 0.102 0.000 2.556 8 L HA 0.318 4.660 4.340 0.002 0.000 0.243 8 L C -2.616 174.271 176.870 0.028 0.000 1.331 8 L CA -1.739 53.139 54.840 0.065 0.000 0.927 8 L CB 0.883 43.026 42.059 0.141 0.000 1.219 8 L HN -0.181 nan 8.230 nan 0.000 0.490 9 P HA 0.048 nan 4.420 nan 0.000 0.261 9 P C 1.019 178.314 177.300 -0.009 0.000 1.203 9 P CA 0.987 64.071 63.100 -0.028 0.000 0.767 9 P CB 1.155 32.821 31.700 -0.056 0.000 0.785 10 G N 3.784 112.586 108.800 0.003 0.000 2.205 10 G HA2 -0.235 3.726 3.960 0.002 0.000 0.261 10 G HA3 -0.235 3.726 3.960 0.002 0.000 0.261 10 G C 0.299 175.213 174.900 0.024 0.000 0.980 10 G CA -0.363 44.743 45.100 0.010 0.000 0.632 10 G HN 0.533 nan 8.290 nan 0.000 0.533 11 I N 1.750 122.341 120.570 0.035 0.000 2.406 11 I HA 0.154 4.325 4.170 0.002 0.000 0.293 11 I C 1.244 177.399 176.117 0.063 0.000 1.101 11 I CA 0.458 61.787 61.300 0.049 0.000 1.334 11 I CB 0.487 38.526 38.000 0.064 0.000 1.421 11 I HN 0.310 nan 8.210 nan 0.000 0.513 12 E N 4.524 124.757 120.200 0.056 0.000 2.340 12 E HA 0.048 4.399 4.350 0.002 0.000 0.194 12 E C 0.032 176.676 176.600 0.073 0.000 0.996 12 E CA 0.571 57.007 56.400 0.061 0.000 0.869 12 E CB 0.569 30.298 29.700 0.048 0.000 0.835 12 E HN 0.537 nan 8.360 nan 0.000 0.493 13 K N 0.186 120.631 120.400 0.076 0.000 2.480 13 K HA 0.538 4.859 4.320 0.002 0.000 0.258 13 K C -1.143 175.518 176.600 0.102 0.000 0.990 13 K CA -0.518 55.822 56.287 0.089 0.000 0.857 13 K CB 2.314 34.863 32.500 0.081 0.000 1.384 13 K HN -0.154 nan 8.250 nan 0.000 0.446 14 L N 0.979 122.276 121.223 0.122 0.000 2.333 14 L HA 0.584 4.925 4.340 0.002 0.000 0.263 14 L C -0.266 176.700 176.870 0.160 0.000 1.014 14 L CA -1.165 53.759 54.840 0.140 0.000 0.820 14 L CB 1.991 44.151 42.059 0.168 0.000 1.352 14 L HN 0.394 nan 8.230 nan 0.000 0.421 15 R N 1.163 121.765 120.500 0.169 0.000 2.539 15 R HA 0.429 4.770 4.340 0.002 0.000 0.275 15 R C -0.398 176.114 176.300 0.354 0.000 1.077 15 R CA -0.371 55.873 56.100 0.240 0.000 1.097 15 R CB 0.909 31.342 30.300 0.222 0.000 1.018 15 R HN 0.455 nan 8.270 nan 0.000 0.483 16 R N 1.490 122.194 120.500 0.340 0.000 2.518 16 R HA 0.261 4.602 4.340 0.002 0.000 0.296 16 R C 0.040 176.454 176.300 0.191 0.000 1.080 16 R CA 0.430 56.715 56.100 0.308 0.000 0.922 16 R CB 1.177 31.600 30.300 0.205 0.000 1.184 16 R HN 0.846 nan 8.270 nan 0.000 0.445 17 G N 3.493 112.318 108.800 0.042 0.000 2.591 17 G HA2 -0.345 3.616 3.960 0.002 0.000 0.298 17 G HA3 -0.345 3.616 3.960 0.002 0.000 0.298 17 G C 0.013 174.953 174.900 0.067 0.000 1.195 17 G CA 0.570 45.616 45.100 -0.090 0.000 0.989 17 G HN 0.656 nan 8.290 nan 0.000 0.551 18 D N 2.057 122.486 120.400 0.049 0.000 2.463 18 D HA 0.463 5.104 4.640 0.002 0.000 0.224 18 D C 1.080 177.439 176.300 0.098 0.000 1.174 18 D CA 1.080 55.134 54.000 0.090 0.000 0.829 18 D CB 0.085 40.918 40.800 0.054 0.000 0.993 18 D HN 0.672 nan 8.370 nan 0.000 0.497 19 G N 0.175 109.041 108.800 0.109 0.000 2.990 19 G HA2 0.618 4.579 3.960 0.002 0.000 0.208 19 G HA3 0.618 4.579 3.960 0.002 0.000 0.208 19 G C -0.635 174.347 174.900 0.137 0.000 1.334 19 G CA -0.604 44.559 45.100 0.104 0.000 1.024 19 G HN 0.138 nan 8.290 nan 0.000 0.574 20 E N -2.146 118.127 120.200 0.120 0.000 2.392 20 E HA 0.559 4.910 4.350 0.002 0.000 0.279 20 E C -1.261 175.409 176.600 0.116 0.000 0.964 20 E CA -1.026 55.450 56.400 0.127 0.000 0.777 20 E CB 2.199 31.963 29.700 0.106 0.000 1.249 20 E HN 0.774 nan 8.360 nan 0.000 0.449 21 V N -1.550 118.438 119.914 0.123 0.000 3.078 21 V HA 0.588 4.709 4.120 0.002 0.000 0.311 21 V C -0.538 175.619 176.094 0.105 0.000 1.138 21 V CA -1.117 61.251 62.300 0.113 0.000 1.007 21 V CB 1.865 33.767 31.823 0.131 0.000 1.045 21 V HN 0.708 nan 8.190 nan 0.000 0.432 22 E N 1.001 121.256 120.200 0.092 0.000 2.313 22 E HA 0.372 4.723 4.350 0.002 0.000 0.272 22 E C 0.924 177.581 176.600 0.095 0.000 1.038 22 E CA -0.318 56.133 56.400 0.084 0.000 0.863 22 E CB 2.143 31.885 29.700 0.070 0.000 1.060 22 E HN 0.567 nan 8.360 nan 0.000 0.402 23 V N 3.543 123.515 119.914 0.097 0.000 2.407 23 V HA -0.271 3.850 4.120 0.002 0.000 0.248 23 V C 2.054 178.205 176.094 0.096 0.000 1.055 23 V CA 1.746 64.110 62.300 0.108 0.000 1.049 23 V CB -0.344 31.546 31.823 0.113 0.000 0.662 23 V HN 0.616 nan 8.190 nan 0.000 0.455 24 K N 0.851 121.299 120.400 0.079 0.000 2.152 24 K HA -0.168 4.153 4.320 0.002 0.000 0.206 24 K C 2.198 178.838 176.600 0.066 0.000 1.048 24 K CA 1.645 57.972 56.287 0.067 0.000 0.933 24 K CB -0.371 32.162 32.500 0.055 0.000 0.721 24 K HN 0.640 nan 8.250 nan 0.000 0.447 25 S N 0.902 116.644 115.700 0.071 0.000 2.584 25 S HA -0.052 4.419 4.470 0.002 0.000 0.240 25 S C 1.524 176.169 174.600 0.075 0.000 0.975 25 S CA 0.644 58.885 58.200 0.069 0.000 0.949 25 S CB -0.380 62.864 63.200 0.074 0.000 0.761 25 S HN 0.237 nan 8.310 nan 0.000 0.536 26 L N 0.970 122.243 121.223 0.083 0.000 2.591 26 L HA 0.349 4.690 4.340 0.002 0.000 0.228 26 L C 1.373 178.283 176.870 0.067 0.000 1.133 26 L CA -0.085 54.805 54.840 0.083 0.000 0.880 26 L CB -0.922 41.193 42.059 0.092 0.000 1.033 26 L HN 0.359 nan 8.230 nan 0.000 0.450 27 A N 0.293 123.149 122.820 0.060 0.000 2.531 27 A HA 0.373 4.694 4.320 0.002 0.000 0.236 27 A C 1.474 179.084 177.584 0.042 0.000 1.062 27 A CA 0.836 52.904 52.037 0.051 0.000 0.760 27 A CB -0.062 18.965 19.000 0.045 0.000 0.995 27 A HN 0.580 nan 8.150 nan 0.000 0.501 28 G N 1.253 110.076 108.800 0.038 0.000 2.199 28 G HA2 -0.233 3.728 3.960 0.002 0.000 0.254 28 G HA3 -0.233 3.728 3.960 0.002 0.000 0.254 28 G C 0.318 175.240 174.900 0.036 0.000 0.982 28 G CA 0.868 45.987 45.100 0.032 0.000 0.632 28 G HN 0.867 nan 8.290 nan 0.000 0.529 29 K N -0.419 120.008 120.400 0.045 0.000 2.139 29 K HA 0.708 5.029 4.320 0.002 0.000 0.243 29 K C -0.288 176.335 176.600 0.039 0.000 0.983 29 K CA -1.040 55.285 56.287 0.064 0.000 0.890 29 K CB 1.880 34.430 32.500 0.083 0.000 1.090 29 K HN 0.135 nan 8.250 nan 0.000 0.445 30 L N 1.681 122.939 121.223 0.059 0.000 2.305 30 L HA 0.270 4.611 4.340 0.002 0.000 0.281 30 L C -1.134 175.665 176.870 -0.117 0.000 1.085 30 L CA -0.140 54.647 54.840 -0.088 0.000 0.813 30 L CB 1.297 43.283 42.059 -0.121 0.000 1.157 30 L HN 0.259 nan 8.230 nan 0.000 0.436 31 V N 6.120 125.853 119.914 -0.301 0.000 2.407 31 V HA 0.384 4.505 4.120 0.002 0.000 0.291 31 V C -0.619 175.144 176.094 -0.552 0.000 1.018 31 V CA -0.367 61.755 62.300 -0.297 0.000 0.842 31 V CB 1.227 32.849 31.823 -0.335 0.000 0.996 31 V HN 0.515 nan 8.190 nan 0.000 0.426 32 F N 4.827 124.632 119.950 -0.241 0.000 2.405 32 F HA 0.563 5.091 4.527 0.002 0.000 0.355 32 F C 0.000 175.588 175.800 -0.354 0.000 1.121 32 F CA -0.644 57.203 58.000 -0.254 0.000 1.112 32 F CB 1.031 39.960 39.000 -0.118 0.000 1.126 32 F HN 0.318 nan 8.300 nan 0.000 0.481 33 F N 4.154 124.149 119.950 0.075 0.000 2.421 33 F HA 0.175 4.703 4.527 0.002 0.000 0.358 33 F C -0.272 175.419 175.800 -0.182 0.000 1.115 33 F CA -0.894 57.018 58.000 -0.146 0.000 1.160 33 F CB 0.196 39.083 39.000 -0.189 0.000 1.123 33 F HN 0.286 nan 8.300 nan 0.000 0.508 34 Y N 5.335 125.520 120.300 -0.192 0.000 2.369 34 Y HA 0.485 5.036 4.550 0.002 0.000 0.337 34 Y C -1.443 174.380 175.900 -0.128 0.000 0.961 34 Y CA -2.186 55.849 58.100 -0.108 0.000 1.186 34 Y CB 0.197 38.571 38.460 -0.144 0.000 1.139 34 Y HN 0.383 nan 8.280 nan 0.000 0.494 35 F N 4.529 124.390 119.950 -0.148 0.000 2.391 35 F HA 0.582 5.110 4.527 0.002 0.000 0.359 35 F C 0.544 175.937 175.800 -0.679 0.000 1.122 35 F CA -0.116 57.658 58.000 -0.376 0.000 1.120 35 F CB 1.313 40.096 39.000 -0.362 0.000 1.142 35 F HN 0.450 nan 8.300 nan 0.000 0.483 36 S N 1.797 117.254 115.700 -0.405 0.000 2.636 36 S HA 0.918 5.389 4.470 0.002 0.000 0.268 36 S C -1.615 172.960 174.600 -0.041 0.000 1.159 36 S CA -0.414 57.590 58.200 -0.327 0.000 0.815 36 S CB 1.530 64.466 63.200 -0.440 0.000 1.130 36 S HN 0.883 nan 8.310 nan 0.000 0.471 37 A N 0.585 123.249 122.820 -0.259 0.000 2.604 37 A HA 0.653 4.974 4.320 0.002 0.000 0.295 37 A C 0.726 177.797 177.584 -0.856 0.000 1.067 37 A CA 0.205 52.002 52.037 -0.399 0.000 0.683 37 A CB 0.770 19.204 19.000 -0.944 0.000 1.281 37 A HN 1.471 nan 8.150 nan 0.000 0.407 38 S N 0.352 115.578 115.700 -0.791 0.000 2.419 38 S HA -0.149 4.322 4.470 0.002 0.000 0.233 38 S C 1.368 175.751 174.600 -0.361 0.000 1.016 38 S CA 1.750 59.457 58.200 -0.821 0.000 0.974 38 S CB -0.576 62.424 63.200 -0.334 0.000 0.786 38 S HN 1.249 nan 8.310 nan 0.000 0.492 39 W N 0.570 121.817 121.300 -0.089 0.000 3.139 39 W HA 0.395 5.056 4.660 0.002 0.000 0.260 39 W C 0.603 177.118 176.519 -0.005 0.000 1.312 39 W CA -0.620 56.714 57.345 -0.018 0.000 1.606 39 W CB -1.090 28.397 29.460 0.045 0.000 1.118 39 W HN 0.324 nan 8.180 nan 0.000 0.675 40 C N 5.544 124.629 119.300 -0.359 0.000 2.464 40 C HA 0.224 4.685 4.460 0.002 0.000 0.370 40 C C -0.289 174.665 174.990 -0.060 0.000 1.267 40 C CA -1.712 57.135 59.018 -0.285 0.000 1.781 40 C CB 0.331 27.691 27.740 -0.635 0.000 2.431 40 C HN -0.000 nan 8.230 nan 0.000 0.556 41 P HA -0.067 nan 4.420 nan 0.000 0.214 41 P C -1.270 176.053 177.300 0.038 0.000 1.163 41 P CA 2.066 65.200 63.100 0.057 0.000 0.883 41 P CB -0.810 30.940 31.700 0.083 0.000 0.788 42 P HA -0.008 nan 4.420 nan 0.000 0.229 42 P C 0.943 178.284 177.300 0.069 0.000 1.160 42 P CA 0.874 63.996 63.100 0.037 0.000 0.777 42 P CB -0.540 31.164 31.700 0.007 0.000 0.814 43 C N -0.151 119.174 119.300 0.041 0.000 2.450 43 C HA 0.030 4.491 4.460 0.002 0.000 0.279 43 C C 2.937 178.063 174.990 0.226 0.000 1.335 43 C CA 0.337 59.441 59.018 0.142 0.000 1.749 43 C CB -1.584 26.158 27.740 0.003 0.000 1.963 43 C HN 0.288 nan 8.230 nan 0.000 0.501 44 R N 0.891 121.466 120.500 0.126 0.000 2.096 44 R HA -0.099 4.242 4.340 0.002 0.000 0.235 44 R C 2.129 178.514 176.300 0.142 0.000 1.127 44 R CA 1.844 58.028 56.100 0.141 0.000 0.968 44 R CB -0.460 29.882 30.300 0.070 0.000 0.861 44 R HN 0.564 nan 8.270 nan 0.000 0.440 45 G N -0.804 108.075 108.800 0.131 0.000 2.603 45 G HA2 -0.181 3.780 3.960 0.002 0.000 0.214 45 G HA3 -0.181 3.780 3.960 0.002 0.000 0.214 45 G C 1.068 176.043 174.900 0.124 0.000 1.140 45 G CA -0.190 44.971 45.100 0.102 0.000 0.800 45 G HN 0.351 nan 8.290 nan 0.000 0.533 46 F N 1.945 121.927 119.950 0.054 0.000 2.234 46 F HA 0.065 4.593 4.527 0.002 0.000 0.296 46 F C 2.685 178.511 175.800 0.044 0.000 1.089 46 F CA 1.637 59.657 58.000 0.033 0.000 1.343 46 F CB -0.269 38.761 39.000 0.050 0.000 1.040 46 F HN 0.056 nan 8.300 nan 0.000 0.498 47 T N 2.508 117.108 114.554 0.077 0.000 2.635 47 T HA -0.155 4.196 4.350 0.002 0.000 0.267 47 T C -0.508 174.096 174.700 -0.161 0.000 1.040 47 T CA 2.236 64.336 62.100 -0.000 0.000 1.156 47 T CB -1.480 67.477 68.868 0.147 0.000 0.863 47 T HN 0.208 nan 8.240 nan 0.000 0.430 48 P HA -0.096 nan 4.420 nan 0.000 0.216 48 P C 1.476 178.691 177.300 -0.142 0.000 1.150 48 P CA 1.335 64.361 63.100 -0.123 0.000 0.837 48 P CB -0.130 31.524 31.700 -0.076 0.000 0.786 49 Q N -1.027 118.636 119.800 -0.227 0.000 2.119 49 Q HA -0.119 4.222 4.340 0.002 0.000 0.201 49 Q C 2.155 177.996 176.000 -0.265 0.000 0.972 49 Q CA 0.901 56.559 55.803 -0.242 0.000 0.847 49 Q CB -0.615 27.939 28.738 -0.307 0.000 0.903 49 Q HN 0.163 nan 8.270 nan 0.000 0.433 50 L N 0.334 121.253 121.223 -0.507 0.000 2.179 50 L HA -0.053 4.288 4.340 0.002 0.000 0.208 50 L C 1.853 178.815 176.870 0.152 0.000 1.096 50 L CA 1.270 55.931 54.840 -0.298 0.000 0.779 50 L CB -0.150 41.467 42.059 -0.737 0.000 0.922 50 L HN 0.163 nan 8.230 nan 0.000 0.443 51 I N -0.148 120.516 120.570 0.156 0.000 2.163 51 I HA -0.322 3.849 4.170 0.002 0.000 0.243 51 I C 2.531 178.739 176.117 0.151 0.000 1.085 51 I CA 1.846 63.221 61.300 0.126 0.000 1.347 51 I CB -0.303 37.591 38.000 -0.177 0.000 1.044 51 I HN 0.443 nan 8.210 nan 0.000 0.408 52 E N 0.786 121.035 120.200 0.082 0.000 2.077 52 E HA -0.275 4.076 4.350 0.002 0.000 0.193 52 E C 2.206 178.894 176.600 0.148 0.000 0.989 52 E CA 1.277 57.719 56.400 0.070 0.000 0.800 52 E CB -0.161 29.558 29.700 0.032 0.000 0.746 52 E HN 0.399 nan 8.360 nan 0.000 0.452 53 F N 0.253 120.276 119.950 0.121 0.000 2.075 53 F HA -0.224 4.305 4.527 0.002 0.000 0.297 53 F C 2.136 178.176 175.800 0.401 0.000 1.113 53 F CA 1.899 60.063 58.000 0.275 0.000 1.218 53 F CB -0.667 38.497 39.000 0.272 0.000 0.984 53 F HN 0.121 nan 8.300 nan 0.000 0.472 54 Y N 1.350 121.928 120.300 0.464 0.000 2.081 54 Y HA -0.322 4.229 4.550 0.002 0.000 0.280 54 Y C 2.361 178.333 175.900 0.120 0.000 1.163 54 Y CA 2.329 60.675 58.100 0.411 0.000 1.135 54 Y CB -0.731 38.003 38.460 0.457 0.000 0.970 54 Y HN 0.086 nan 8.280 nan 0.000 0.498 55 D N -0.177 120.363 120.400 0.234 0.000 2.144 55 D HA -0.149 4.492 4.640 0.002 0.000 0.199 55 D C 2.037 178.251 176.300 -0.143 0.000 0.984 55 D CA 1.336 55.370 54.000 0.057 0.000 0.834 55 D CB -0.156 40.652 40.800 0.013 0.000 0.955 55 D HN 0.423 nan 8.370 nan 0.000 0.465 56 K N -0.542 119.659 120.400 -0.331 0.000 1.985 56 K HA -0.076 4.245 4.320 0.002 0.000 0.210 56 K C 1.160 177.295 176.600 -0.775 0.000 1.047 56 K CA 1.010 56.858 56.287 -0.732 0.000 0.932 56 K CB -0.030 31.619 32.500 -1.419 0.000 0.716 56 K HN 0.143 nan 8.250 nan 0.000 0.439 57 F N -0.452 119.276 119.950 -0.371 0.000 2.729 57 F HA 0.118 4.646 4.527 0.001 0.000 0.315 57 F C 1.749 177.080 175.800 -0.782 0.000 1.102 57 F CA -0.368 57.333 58.000 -0.499 0.000 1.204 57 F CB -0.024 38.612 39.000 -0.607 0.000 1.052 57 F HN 0.146 nan 8.300 nan 0.000 0.551 58 H N -0.038 118.429 119.070 -1.006 0.000 2.428 58 H HA 0.032 4.589 4.556 0.002 0.000 0.296 58 H C 1.045 175.860 175.328 -0.855 0.000 1.062 58 H CA 1.730 56.785 56.048 -1.655 0.000 1.350 58 H CB -0.259 28.388 29.762 -1.859 0.000 1.403 58 H HN 0.336 nan 8.280 nan 0.000 0.533 59 E N 1.105 120.530 120.200 -1.292 0.000 2.051 59 E HA -0.096 4.255 4.350 0.002 0.000 0.189 59 E C 2.618 178.962 176.600 -0.428 0.000 0.979 59 E CA 1.475 57.409 56.400 -0.777 0.000 0.803 59 E CB 0.145 29.442 29.700 -0.673 0.000 0.761 59 E HN 0.612 nan 8.360 nan 0.000 0.451 60 S N 1.214 116.704 115.700 -0.350 0.000 2.387 60 S HA -0.050 4.421 4.470 0.002 0.000 0.226 60 S C 1.720 176.215 174.600 -0.176 0.000 1.026 60 S CA 0.691 58.773 58.200 -0.197 0.000 0.972 60 S CB -0.125 63.006 63.200 -0.116 0.000 0.814 60 S HN 0.049 nan 8.310 nan 0.000 0.477 61 K N 1.214 121.485 120.400 -0.216 0.000 2.444 61 K HA 0.182 4.503 4.320 0.002 0.000 0.193 61 K C 0.039 176.644 176.600 0.007 0.000 1.024 61 K CA 0.218 56.405 56.287 -0.167 0.000 1.077 61 K CB -0.294 31.939 32.500 -0.446 0.000 0.833 61 K HN 0.390 nan 8.250 nan 0.000 0.517 62 N N 0.930 119.566 118.700 -0.107 0.000 2.708 62 N HA -0.194 4.547 4.740 0.002 0.000 0.255 62 N C -1.249 174.356 175.510 0.158 0.000 1.046 62 N CA 0.544 53.578 53.050 -0.027 0.000 0.715 62 N CB -1.399 37.100 38.487 0.021 0.000 0.895 62 N HN 0.314 nan 8.380 nan 0.000 0.545 63 F N -1.428 118.587 119.950 0.108 0.000 2.629 63 F HA 0.912 5.441 4.527 0.003 0.000 0.316 63 F C 0.070 176.024 175.800 0.256 0.000 1.081 63 F CA -1.244 56.889 58.000 0.221 0.000 0.954 63 F CB 1.494 40.771 39.000 0.461 0.000 1.337 63 F HN 0.021 nan 8.300 nan 0.000 0.474 64 E N 0.483 121.007 120.200 0.539 0.000 2.369 64 E HA 0.754 5.105 4.350 0.002 0.000 0.270 64 E C -2.071 174.864 176.600 0.559 0.000 0.909 64 E CA -0.899 55.801 56.400 0.499 0.000 0.775 64 E CB 2.462 32.337 29.700 0.293 0.000 1.270 64 E HN 0.676 nan 8.360 nan 0.000 0.445 65 V N 2.409 122.598 119.914 0.457 0.000 2.735 65 V HA 0.605 4.726 4.120 0.002 0.000 0.310 65 V C -0.966 175.095 176.094 -0.056 0.000 1.061 65 V CA -0.785 61.539 62.300 0.039 0.000 0.913 65 V CB 2.057 33.539 31.823 -0.569 0.000 1.005 65 V HN 0.552 nan 8.190 nan 0.000 0.428 66 V N 5.042 124.939 119.914 -0.029 0.000 2.447 66 V HA 0.367 4.488 4.120 0.002 0.000 0.292 66 V C -0.554 175.677 176.094 0.228 0.000 1.021 66 V CA -0.614 61.784 62.300 0.163 0.000 0.850 66 V CB 1.555 33.493 31.823 0.192 0.000 1.005 66 V HN 0.700 nan 8.190 nan 0.000 0.426 67 F N 5.410 125.466 119.950 0.176 0.000 2.543 67 F HA 0.317 4.845 4.527 0.001 0.000 0.375 67 F C 0.265 176.137 175.800 0.120 0.000 1.075 67 F CA -0.766 57.356 58.000 0.204 0.000 1.225 67 F CB 0.321 39.540 39.000 0.365 0.000 1.099 67 F HN 0.456 nan 8.300 nan 0.000 0.561 68 C N 6.200 125.395 119.300 -0.174 0.000 2.362 68 C HA 0.270 4.731 4.460 0.002 0.000 0.309 68 C C 0.507 175.328 174.990 -0.282 0.000 1.110 68 C CA -0.810 58.036 59.018 -0.286 0.000 1.485 68 C CB -0.104 27.373 27.740 -0.439 0.000 1.949 68 C HN 0.928 nan 8.230 nan 0.000 0.419 69 T N 1.379 115.640 114.554 -0.488 0.000 2.919 69 T HA 0.153 4.504 4.350 0.002 0.000 0.302 69 T C 0.234 175.160 174.700 0.375 0.000 1.031 69 T CA 0.434 62.403 62.100 -0.220 0.000 1.127 69 T CB 0.347 69.177 68.868 -0.064 0.000 0.952 69 T HN 0.753 nan 8.240 nan 0.000 0.540 70 W N 2.333 123.722 121.300 0.148 0.000 3.132 70 W HA 0.331 4.992 4.660 0.001 0.000 0.364 70 W C 0.369 177.185 176.519 0.496 0.000 1.129 70 W CA -1.151 56.361 57.345 0.279 0.000 1.815 70 W CB -0.224 29.420 29.460 0.307 0.000 1.099 70 W HN 0.604 nan 8.180 nan 0.000 0.605 71 D N 0.785 121.563 120.400 0.631 0.000 2.424 71 D HA 0.010 4.651 4.640 0.002 0.000 0.244 71 D C 0.789 177.456 176.300 0.610 0.000 1.134 71 D CA 0.676 55.091 54.000 0.692 0.000 0.881 71 D CB 1.289 42.482 40.800 0.656 0.000 1.191 71 D HN 0.243 nan 8.370 nan 0.000 0.445 72 E N 0.755 121.263 120.200 0.512 0.000 2.473 72 E HA -0.008 4.343 4.350 0.002 0.000 0.204 72 E C 0.160 177.037 176.600 0.462 0.000 0.994 72 E CA -0.035 56.604 56.400 0.399 0.000 0.945 72 E CB 0.707 30.520 29.700 0.189 0.000 0.990 72 E HN 0.432 nan 8.360 nan 0.000 0.493 73 E N 1.588 121.996 120.200 0.347 0.000 2.174 73 E HA 0.033 4.384 4.350 0.002 0.000 0.282 73 E C 0.535 177.103 176.600 -0.053 0.000 0.992 73 E CA -0.135 56.365 56.400 0.166 0.000 0.803 73 E CB 1.176 30.956 29.700 0.133 0.000 1.090 73 E HN 0.005 nan 8.360 nan 0.000 0.396 74 E N 3.171 123.104 120.200 -0.445 0.000 2.153 74 E HA -0.216 4.136 4.350 0.002 0.000 0.194 74 E C 0.490 176.954 176.600 -0.228 0.000 0.988 74 E CA 1.352 57.200 56.400 -0.920 0.000 0.811 74 E CB 0.282 29.421 29.700 -0.935 0.000 0.746 74 E HN 0.640 nan 8.360 nan 0.000 0.466 75 D N -0.463 119.893 120.400 -0.074 0.000 2.178 75 D HA -0.085 4.556 4.640 0.002 0.000 0.202 75 D C 1.770 178.126 176.300 0.093 0.000 0.974 75 D CA 1.140 55.156 54.000 0.027 0.000 0.841 75 D CB -0.525 40.292 40.800 0.028 0.000 0.953 75 D HN 0.338 nan 8.370 nan 0.000 0.478 76 G N 0.379 109.254 108.800 0.126 0.000 2.433 76 G HA2 -0.282 3.679 3.960 0.002 0.000 0.216 76 G HA3 -0.282 3.679 3.960 0.002 0.000 0.216 76 G C 1.518 176.581 174.900 0.272 0.000 1.186 76 G CA 0.521 45.733 45.100 0.188 0.000 0.779 76 G HN 0.295 nan 8.290 nan 0.000 0.543 77 F N 2.506 122.568 119.950 0.186 0.000 2.069 77 F HA 0.016 4.543 4.527 0.001 0.000 0.298 77 F C 2.791 178.801 175.800 0.349 0.000 1.113 77 F CA 1.742 59.948 58.000 0.343 0.000 1.214 77 F CB -0.421 38.734 39.000 0.259 0.000 0.978 77 F HN 0.231 nan 8.300 nan 0.000 0.474 78 A N 0.530 123.500 122.820 0.249 0.000 1.908 78 A HA -0.070 4.251 4.320 0.002 0.000 0.218 78 A C 2.484 180.107 177.584 0.065 0.000 1.181 78 A CA 1.791 53.918 52.037 0.151 0.000 0.627 78 A CB -1.885 17.230 19.000 0.192 0.000 0.818 78 A HN 0.568 nan 8.150 nan 0.000 0.445 79 G N -2.094 106.759 108.800 0.088 0.000 2.418 79 G HA2 -0.255 3.706 3.960 0.002 0.000 0.217 79 G HA3 -0.255 3.706 3.960 0.002 0.000 0.217 79 G C 1.565 176.512 174.900 0.078 0.000 1.158 79 G CA 1.274 46.413 45.100 0.065 0.000 0.771 79 G HN 0.513 nan 8.290 nan 0.000 0.545 80 Y N 0.158 120.425 120.300 -0.055 0.000 2.263 80 Y HA 0.082 4.634 4.550 0.002 0.000 0.292 80 Y C 2.193 177.959 175.900 -0.222 0.000 1.130 80 Y CA 0.353 58.380 58.100 -0.122 0.000 1.179 80 Y CB -0.387 38.035 38.460 -0.063 0.000 0.998 80 Y HN 0.190 nan 8.280 nan 0.000 0.532 81 F N 0.302 120.047 119.950 -0.342 0.000 2.259 81 F HA -0.003 4.524 4.527 0.001 0.000 0.298 81 F C 2.247 177.823 175.800 -0.373 0.000 1.088 81 F CA 1.047 58.768 58.000 -0.465 0.000 1.358 81 F CB -0.879 37.828 39.000 -0.488 0.000 1.040 81 F HN 0.007 nan 8.300 nan 0.000 0.505 82 A N 0.249 122.859 122.820 -0.351 0.000 2.024 82 A HA -0.219 4.102 4.320 0.002 0.000 0.220 82 A C 2.105 179.429 177.584 -0.434 0.000 1.164 82 A CA 1.764 53.567 52.037 -0.390 0.000 0.643 82 A CB -0.680 18.209 19.000 -0.186 0.000 0.806 82 A HN 0.480 nan 8.150 nan 0.000 0.451 83 K N -1.090 119.055 120.400 -0.424 0.000 2.444 83 K HA 0.232 4.553 4.320 0.002 0.000 0.193 83 K C 0.088 176.308 176.600 -0.633 0.000 1.024 83 K CA 0.141 56.168 56.287 -0.433 0.000 1.077 83 K CB 0.099 32.389 32.500 -0.351 0.000 0.833 83 K HN 0.512 nan 8.250 nan 0.000 0.517 84 M N 1.157 120.242 119.600 -0.859 0.000 2.472 84 M HA 0.205 4.686 4.480 0.002 0.000 0.331 84 M C -1.854 173.752 176.300 -1.158 0.000 1.170 84 M CA -1.917 52.630 55.300 -1.255 0.000 1.009 84 M CB 1.453 33.135 32.600 -1.530 0.000 1.672 84 M HN -0.217 nan 8.290 nan 0.000 0.453 85 P HA 0.123 nan 4.420 nan 0.000 0.275 85 P C -0.952 176.001 177.300 -0.579 0.000 1.310 85 P CA 0.372 63.042 63.100 -0.717 0.000 0.904 85 P CB 0.153 31.550 31.700 -0.504 0.000 1.381 86 W N 0.803 121.814 121.300 -0.481 0.000 2.853 86 W HA 0.613 5.273 4.660 0.001 0.000 0.570 86 W C -0.406 176.184 176.519 0.120 0.000 1.387 86 W CA -1.027 56.114 57.345 -0.341 0.000 1.127 86 W CB -0.824 28.211 29.460 -0.708 0.000 2.989 86 W HN -0.410 nan 8.180 nan 0.000 0.723 87 L N 1.354 122.975 121.223 0.665 0.000 2.365 87 L HA 0.880 5.221 4.340 0.002 0.000 0.267 87 L C -0.044 177.160 176.870 0.558 0.000 1.033 87 L CA -1.413 53.755 54.840 0.547 0.000 0.802 87 L CB 1.032 43.303 42.059 0.353 0.000 1.267 87 L HN 0.649 nan 8.230 nan 0.000 0.457 88 A N 0.069 123.035 122.820 0.243 0.000 2.572 88 A HA 0.655 4.976 4.320 0.002 0.000 0.295 88 A C -1.018 176.613 177.584 0.078 0.000 1.072 88 A CA -0.525 51.566 52.037 0.091 0.000 0.691 88 A CB 1.548 20.329 19.000 -0.366 0.000 1.291 88 A HN 0.294 nan 8.150 nan 0.000 0.404 89 V N 2.820 122.779 119.914 0.075 0.000 2.529 89 V HA 0.193 4.314 4.120 0.002 0.000 0.292 89 V C -1.990 174.097 176.094 -0.013 0.000 1.028 89 V CA -0.641 61.679 62.300 0.033 0.000 1.074 89 V CB 0.422 32.246 31.823 0.000 0.000 0.958 89 V HN 0.766 nan 8.190 nan 0.000 0.481 90 P HA -0.023 nan 4.420 nan 0.000 0.265 90 P C 0.542 177.710 177.300 -0.220 0.000 1.187 90 P CA 0.039 63.118 63.100 -0.036 0.000 0.766 90 P CB 0.339 32.044 31.700 0.009 0.000 0.820 91 F N 3.705 123.301 119.950 -0.590 0.000 2.154 91 F HA -0.257 4.271 4.527 0.001 0.000 0.301 91 F C 2.100 177.695 175.800 -0.342 0.000 1.087 91 F CA 2.078 59.612 58.000 -0.778 0.000 1.274 91 F CB -0.541 37.864 39.000 -0.991 0.000 1.009 91 F HN 0.363 nan 8.300 nan 0.000 0.485 92 A N -0.610 122.137 122.820 -0.123 0.000 2.070 92 A HA -0.164 4.157 4.320 0.002 0.000 0.220 92 A C 1.535 179.007 177.584 -0.186 0.000 1.159 92 A CA 1.335 53.299 52.037 -0.121 0.000 0.656 92 A CB -0.498 18.496 19.000 -0.010 0.000 0.800 92 A HN 0.583 nan 8.150 nan 0.000 0.453 93 Q N -0.345 119.336 119.800 -0.199 0.000 2.302 93 Q HA 0.246 4.587 4.340 0.002 0.000 0.332 93 Q C 0.660 176.535 176.000 -0.208 0.000 0.913 93 Q CA 0.000 55.707 55.803 -0.161 0.000 1.098 93 Q CB 0.357 29.041 28.738 -0.089 0.000 1.236 93 Q HN 0.484 nan 8.270 nan 0.000 0.436 94 S N 1.329 116.825 115.700 -0.339 0.000 2.419 94 S HA -0.189 4.282 4.470 0.002 0.000 0.233 94 S C 1.750 176.235 174.600 -0.191 0.000 1.016 94 S CA 1.258 59.266 58.200 -0.320 0.000 0.974 94 S CB 0.100 62.995 63.200 -0.508 0.000 0.786 94 S HN 0.571 nan 8.310 nan 0.000 0.492 95 E N 1.397 121.495 120.200 -0.170 0.000 2.110 95 E HA -0.153 4.198 4.350 0.002 0.000 0.193 95 E C 2.075 178.626 176.600 -0.082 0.000 0.988 95 E CA 1.031 57.361 56.400 -0.116 0.000 0.804 95 E CB -0.250 29.388 29.700 -0.103 0.000 0.745 95 E HN 0.499 nan 8.360 nan 0.000 0.458 96 A N 0.401 123.176 122.820 -0.075 0.000 1.933 96 A HA -0.126 4.195 4.320 0.002 0.000 0.218 96 A C 2.367 179.940 177.584 -0.019 0.000 1.175 96 A CA 1.372 53.380 52.037 -0.048 0.000 0.628 96 A CB -0.517 18.459 19.000 -0.041 0.000 0.814 96 A HN 0.238 nan 8.150 nan 0.000 0.444 97 V N -0.038 119.867 119.914 -0.016 0.000 2.358 97 V HA -0.299 3.822 4.120 0.002 0.000 0.246 97 V C 2.588 178.767 176.094 0.142 0.000 1.047 97 V CA 2.169 64.519 62.300 0.083 0.000 1.035 97 V CB -0.891 30.975 31.823 0.071 0.000 0.658 97 V HN 0.663 nan 8.190 nan 0.000 0.452 98 Q N -0.183 119.631 119.800 0.023 0.000 2.124 98 Q HA -0.244 4.097 4.340 0.002 0.000 0.202 98 Q C 2.273 178.266 176.000 -0.012 0.000 0.977 98 Q CA 1.544 57.328 55.803 -0.033 0.000 0.850 98 Q CB -0.224 28.450 28.738 -0.107 0.000 0.901 98 Q HN 0.589 nan 8.270 nan 0.000 0.429 99 K N 0.214 120.607 120.400 -0.011 0.000 2.062 99 K HA -0.112 4.209 4.320 0.002 0.000 0.205 99 K C 1.954 178.566 176.600 0.021 0.000 1.051 99 K CA 0.692 56.971 56.287 -0.013 0.000 0.941 99 K CB -0.076 32.403 32.500 -0.036 0.000 0.719 99 K HN 0.050 nan 8.250 nan 0.000 0.440 100 L N 1.054 122.308 121.223 0.051 0.000 2.093 100 L HA -0.114 4.227 4.340 0.002 0.000 0.208 100 L C 1.879 178.849 176.870 0.166 0.000 1.085 100 L CA 1.671 56.557 54.840 0.077 0.000 0.755 100 L CB -0.413 41.701 42.059 0.092 0.000 0.904 100 L HN -0.002 nan 8.230 nan 0.000 0.435 101 S N -0.380 115.452 115.700 0.219 0.000 2.370 101 S HA -0.265 4.206 4.470 0.002 0.000 0.226 101 S C 1.975 176.589 174.600 0.024 0.000 1.033 101 S CA 1.754 60.001 58.200 0.079 0.000 1.011 101 S CB -0.342 63.015 63.200 0.261 0.000 0.852 101 S HN 0.486 nan 8.310 nan 0.000 0.457 102 K N 0.340 120.754 120.400 0.023 0.000 2.097 102 K HA -0.186 4.135 4.320 0.002 0.000 0.205 102 K C 2.101 178.690 176.600 -0.018 0.000 1.050 102 K CA 1.385 57.669 56.287 -0.006 0.000 0.938 102 K CB -0.210 32.278 32.500 -0.021 0.000 0.718 102 K HN 0.432 nan 8.250 nan 0.000 0.442 103 H N -0.520 118.477 119.070 -0.122 0.000 2.319 103 H HA -0.146 4.411 4.556 0.002 0.000 0.299 103 H C 0.928 176.123 175.328 -0.221 0.000 1.092 103 H CA 2.255 58.170 56.048 -0.222 0.000 1.302 103 H CB -0.085 29.454 29.762 -0.372 0.000 1.373 103 H HN 0.169 nan 8.280 nan 0.000 0.497 104 F N 0.572 120.510 119.950 -0.021 0.000 2.732 104 F HA 0.162 4.690 4.527 0.001 0.000 0.303 104 F C 0.525 176.266 175.800 -0.100 0.000 1.110 104 F CA -0.001 57.953 58.000 -0.077 0.000 1.355 104 F CB -0.388 38.600 39.000 -0.021 0.000 1.081 104 F HN 0.161 nan 8.300 nan 0.000 0.565 105 N N 0.069 118.792 118.700 0.039 0.000 2.725 105 N HA -0.173 4.568 4.740 0.002 0.000 0.251 105 N C -0.584 174.944 175.510 0.030 0.000 1.031 105 N CA 0.347 53.412 53.050 0.026 0.000 0.720 105 N CB -1.663 36.837 38.487 0.021 0.000 0.930 105 N HN -0.019 nan 8.380 nan 0.000 0.543 106 V N 1.207 121.122 119.914 0.002 0.000 2.403 106 V HA -0.022 4.099 4.120 0.002 0.000 0.265 106 V C 1.633 177.810 176.094 0.138 0.000 1.034 106 V CA 0.332 62.612 62.300 -0.034 0.000 1.036 106 V CB 0.887 32.548 31.823 -0.270 0.000 1.032 106 V HN 0.196 nan 8.190 nan 0.000 0.478 107 E N 2.825 123.081 120.200 0.094 0.000 2.447 107 E HA 0.104 4.455 4.350 0.002 0.000 0.195 107 E C 0.638 177.364 176.600 0.209 0.000 1.028 107 E CA 0.435 56.924 56.400 0.147 0.000 0.876 107 E CB 0.667 30.411 29.700 0.074 0.000 0.885 107 E HN 0.814 nan 8.360 nan 0.000 0.500 108 S N 0.028 115.800 115.700 0.120 0.000 2.595 108 S HA 0.589 5.060 4.470 0.002 0.000 0.270 108 S C -0.649 173.825 174.600 -0.210 0.000 1.145 108 S CA -1.144 57.090 58.200 0.057 0.000 0.825 108 S CB 0.972 64.200 63.200 0.047 0.000 1.107 108 S HN 0.152 nan 8.310 nan 0.000 0.461 109 I N -1.456 118.944 120.570 -0.283 0.000 2.785 109 I HA 0.765 4.936 4.170 0.002 0.000 0.302 109 I C -2.816 173.155 176.117 -0.244 0.000 1.069 109 I CA -2.831 58.216 61.300 -0.421 0.000 1.045 109 I CB 2.225 39.773 38.000 -0.753 0.000 1.236 109 I HN 0.461 nan 8.210 nan 0.000 0.429 110 P HA 0.278 nan 4.420 nan 0.000 0.274 110 P C -0.725 176.447 177.300 -0.213 0.000 1.231 110 P CA 0.047 63.024 63.100 -0.204 0.000 0.790 110 P CB 1.363 33.013 31.700 -0.082 0.000 0.951 111 T N 2.052 116.560 114.554 -0.076 0.000 2.956 111 T HA 0.435 4.787 4.350 0.002 0.000 0.312 111 T C -1.204 173.646 174.700 0.250 0.000 1.151 111 T CA -0.311 61.786 62.100 -0.006 0.000 1.024 111 T CB 1.036 69.883 68.868 -0.036 0.000 1.140 111 T HN 0.179 nan 8.240 nan 0.000 0.473 112 L N 3.863 125.177 121.223 0.151 0.000 2.385 112 L HA 0.691 5.032 4.340 0.002 0.000 0.273 112 L C -1.397 175.594 176.870 0.201 0.000 0.990 112 L CA -0.892 54.089 54.840 0.235 0.000 0.821 112 L CB 1.529 43.629 42.059 0.068 0.000 1.279 112 L HN 0.562 nan 8.230 nan 0.000 0.412 113 I N 3.373 124.098 120.570 0.258 0.000 2.466 113 I HA 0.561 4.732 4.170 0.002 0.000 0.289 113 I C 0.383 176.512 176.117 0.021 0.000 1.026 113 I CA -0.438 60.887 61.300 0.042 0.000 1.078 113 I CB 1.605 39.479 38.000 -0.209 0.000 1.249 113 I HN 0.654 nan 8.210 nan 0.000 0.429 114 G N 5.426 114.154 108.800 -0.120 0.000 2.461 114 G HA2 0.699 4.660 3.960 0.002 0.000 0.323 114 G HA3 0.699 4.660 3.960 0.002 0.000 0.323 114 G C -0.776 173.916 174.900 -0.348 0.000 1.229 114 G CA -0.481 44.337 45.100 -0.469 0.000 0.941 114 G HN 0.498 nan 8.290 nan 0.000 0.477 115 V N -0.463 119.240 119.914 -0.351 0.000 2.962 115 V HA 0.700 4.821 4.120 0.002 0.000 0.313 115 V C -0.829 175.186 176.094 -0.132 0.000 1.099 115 V CA -1.336 60.877 62.300 -0.145 0.000 0.971 115 V CB 2.069 33.882 31.823 -0.016 0.000 1.028 115 V HN 0.626 nan 8.190 nan 0.000 0.430 116 D N 2.124 122.510 120.400 -0.024 0.000 2.348 116 D HA 0.582 5.223 4.640 0.002 0.000 0.253 116 D C 1.036 177.368 176.300 0.054 0.000 1.161 116 D CA 0.610 54.606 54.000 -0.007 0.000 0.876 116 D CB 1.889 42.699 40.800 0.016 0.000 1.160 116 D HN 0.914 nan 8.370 nan 0.000 0.459 117 A N 3.988 126.832 122.820 0.041 0.000 1.930 117 A HA -0.140 4.181 4.320 0.002 0.000 0.217 117 A C 1.708 179.349 177.584 0.095 0.000 1.175 117 A CA 1.166 53.252 52.037 0.083 0.000 0.627 117 A CB -0.229 18.809 19.000 0.063 0.000 0.815 117 A HN 0.654 nan 8.150 nan 0.000 0.443 118 D N 0.168 120.609 120.400 0.067 0.000 2.084 118 D HA -0.103 4.538 4.640 0.002 0.000 0.196 118 D C 2.418 178.759 176.300 0.068 0.000 0.985 118 D CA 2.062 56.098 54.000 0.061 0.000 0.826 118 D CB -0.425 40.401 40.800 0.043 0.000 0.978 118 D HN 0.561 nan 8.370 nan 0.000 0.456 119 S N -1.157 114.586 115.700 0.072 0.000 2.501 119 S HA 0.261 4.732 4.470 0.002 0.000 0.220 119 S C 1.817 176.484 174.600 0.112 0.000 0.997 119 S CA 0.718 58.963 58.200 0.075 0.000 0.919 119 S CB 0.537 63.775 63.200 0.063 0.000 0.778 119 S HN 0.349 nan 8.310 nan 0.000 0.523 120 G N 1.672 110.578 108.800 0.177 0.000 2.162 120 G HA2 -0.219 3.742 3.960 0.002 0.000 0.260 120 G HA3 -0.219 3.742 3.960 0.002 0.000 0.260 120 G C -0.461 174.643 174.900 0.340 0.000 0.976 120 G CA 0.202 45.502 45.100 0.334 0.000 0.655 120 G HN 0.575 nan 8.290 nan 0.000 0.533 121 D N -0.186 120.335 120.400 0.202 0.000 2.357 121 D HA 0.387 5.028 4.640 0.002 0.000 0.242 121 D C 0.854 177.265 176.300 0.185 0.000 1.153 121 D CA -0.218 53.893 54.000 0.186 0.000 0.918 121 D CB 1.353 42.213 40.800 0.101 0.000 1.181 121 D HN 0.119 nan 8.370 nan 0.000 0.435 122 V N 2.129 122.154 119.914 0.184 0.000 2.427 122 V HA 0.012 4.133 4.120 0.002 0.000 0.268 122 V C 1.324 177.412 176.094 -0.009 0.000 1.046 122 V CA -0.211 62.147 62.300 0.096 0.000 0.970 122 V CB 1.184 33.099 31.823 0.154 0.000 1.001 122 V HN 0.379 nan 8.190 nan 0.000 0.476 123 V N 3.349 123.210 119.914 -0.088 0.000 2.795 123 V HA 0.139 4.260 4.120 0.002 0.000 0.243 123 V C 0.901 176.911 176.094 -0.139 0.000 1.069 123 V CA 1.391 63.615 62.300 -0.127 0.000 1.089 123 V CB 0.758 32.462 31.823 -0.198 0.000 0.756 123 V HN 0.891 nan 8.190 nan 0.000 0.471 124 T N -0.813 113.657 114.554 -0.140 0.000 2.982 124 T HA 0.374 4.725 4.350 0.002 0.000 0.321 124 T C 0.279 174.924 174.700 -0.092 0.000 1.229 124 T CA 0.350 62.394 62.100 -0.093 0.000 1.044 124 T CB 1.830 70.713 68.868 0.025 0.000 1.184 124 T HN 0.288 nan 8.240 nan 0.000 0.477 125 T N 0.613 115.094 114.554 -0.122 0.000 3.084 125 T HA 0.225 4.576 4.350 0.002 0.000 0.270 125 T C 0.909 175.562 174.700 -0.080 0.000 1.008 125 T CA -0.443 61.591 62.100 -0.110 0.000 0.900 125 T CB -0.120 68.676 68.868 -0.120 0.000 1.084 125 T HN 0.685 nan 8.240 nan 0.000 0.538 126 R N 0.205 120.659 120.500 -0.077 0.000 2.629 126 R HA 0.723 5.065 4.340 0.002 0.000 0.386 126 R C 1.638 177.814 176.300 -0.206 0.000 1.071 126 R CA 0.066 56.096 56.100 -0.116 0.000 1.104 126 R CB -0.241 30.000 30.300 -0.099 0.000 1.370 126 R HN 0.177 nan 8.270 nan 0.000 0.574 127 A N 1.920 124.637 122.820 -0.173 0.000 1.930 127 A HA -0.143 4.178 4.320 0.002 0.000 0.217 127 A C 2.163 179.459 177.584 -0.479 0.000 1.175 127 A CA 0.978 52.773 52.037 -0.403 0.000 0.627 127 A CB -0.447 18.479 19.000 -0.123 0.000 0.815 127 A HN 0.304 nan 8.150 nan 0.000 0.443 128 R N 0.315 120.622 120.500 -0.322 0.000 2.105 128 R HA -0.140 4.201 4.340 0.002 0.000 0.239 128 R C 2.050 178.100 176.300 -0.417 0.000 1.135 128 R CA 1.898 57.715 56.100 -0.471 0.000 0.967 128 R CB -0.657 29.239 30.300 -0.674 0.000 0.861 128 R HN 0.427 nan 8.270 nan 0.000 0.442 129 A N 0.025 122.640 122.820 -0.342 0.000 1.898 129 A HA -0.086 4.235 4.320 0.002 0.000 0.214 129 A C 2.214 179.611 177.584 -0.312 0.000 1.183 129 A CA 1.710 53.587 52.037 -0.266 0.000 0.622 129 A CB -0.713 18.171 19.000 -0.193 0.000 0.824 129 A HN 0.619 nan 8.150 nan 0.000 0.444 130 T N -2.080 112.182 114.554 -0.487 0.000 2.985 130 T HA -0.046 4.305 4.350 0.002 0.000 0.266 130 T C 1.761 175.997 174.700 -0.773 0.000 1.076 130 T CA 1.234 62.947 62.100 -0.644 0.000 1.135 130 T CB -0.395 67.868 68.868 -1.007 0.000 0.890 130 T HN 0.186 nan 8.240 nan 0.000 0.480 131 L N 2.766 123.431 121.223 -0.930 0.000 2.046 131 L HA 0.023 4.364 4.340 0.002 0.000 0.208 131 L C 2.689 179.387 176.870 -0.287 0.000 1.077 131 L CA 1.958 56.349 54.840 -0.748 0.000 0.747 131 L CB -0.910 40.719 42.059 -0.717 0.000 0.896 131 L HN 0.344 nan 8.230 nan 0.000 0.432 132 V N -2.570 117.247 119.914 -0.162 0.000 2.490 132 V HA -0.196 3.925 4.120 0.002 0.000 0.250 132 V C 2.030 178.093 176.094 -0.051 0.000 1.061 132 V CA 1.911 64.183 62.300 -0.047 0.000 1.064 132 V CB -1.067 30.770 31.823 0.023 0.000 0.670 132 V HN 0.548 nan 8.190 nan 0.000 0.461 133 K N 0.640 120.990 120.400 -0.083 0.000 2.404 133 K HA 0.172 4.494 4.320 0.002 0.000 0.194 133 K C 0.144 176.753 176.600 0.015 0.000 1.023 133 K CA 0.713 56.981 56.287 -0.032 0.000 1.094 133 K CB 0.133 32.610 32.500 -0.039 0.000 0.841 133 K HN 0.565 nan 8.250 nan 0.000 0.523 134 D N 0.562 120.981 120.400 0.031 0.000 2.621 134 D HA 0.111 4.752 4.640 0.002 0.000 0.274 134 D C -2.033 174.412 176.300 0.243 0.000 1.215 134 D CA -1.979 52.127 54.000 0.176 0.000 0.810 134 D CB 1.060 42.056 40.800 0.328 0.000 1.248 134 D HN -0.189 nan 8.370 nan 0.000 0.517 135 P HA -0.104 nan 4.420 nan 0.000 0.220 135 P C 0.855 178.489 177.300 0.557 0.000 1.148 135 P CA 0.897 64.180 63.100 0.305 0.000 0.803 135 P CB 0.556 32.380 31.700 0.206 0.000 0.782 136 E N -1.213 119.232 120.200 0.408 0.000 2.447 136 E HA 0.144 4.495 4.350 0.002 0.000 0.195 136 E C 1.366 178.060 176.600 0.156 0.000 1.028 136 E CA 0.558 57.177 56.400 0.365 0.000 0.876 136 E CB -0.573 29.268 29.700 0.235 0.000 0.885 136 E HN 0.252 nan 8.360 nan 0.000 0.500 137 G N 2.069 111.090 108.800 0.369 0.000 2.182 137 G HA2 -0.327 3.634 3.960 0.002 0.000 0.248 137 G HA3 -0.327 3.634 3.960 0.002 0.000 0.248 137 G C 0.666 175.564 174.900 -0.004 0.000 1.042 137 G CA 0.602 45.852 45.100 0.250 0.000 0.775 137 G HN 0.329 nan 8.290 nan 0.000 0.501 138 E N -0.863 119.383 120.200 0.077 0.000 2.208 138 E HA -0.038 4.313 4.350 0.002 0.000 0.193 138 E C 2.197 178.807 176.600 0.016 0.000 0.988 138 E CA 0.969 57.387 56.400 0.029 0.000 0.828 138 E CB 0.055 29.792 29.700 0.061 0.000 0.763 138 E HN 0.721 nan 8.360 nan 0.000 0.478 139 Q N -0.219 119.611 119.800 0.051 0.000 2.219 139 Q HA 0.090 4.431 4.340 0.002 0.000 0.209 139 Q C -0.178 175.553 176.000 -0.448 0.000 0.854 139 Q CA -0.452 55.328 55.803 -0.039 0.000 0.960 139 Q CB 0.308 29.146 28.738 0.167 0.000 1.116 139 Q HN 0.139 nan 8.270 nan 0.000 0.500 140 F N 3.942 123.358 119.950 -0.891 0.000 2.595 140 F HA 0.038 4.566 4.527 0.001 0.000 0.359 140 F C -1.498 173.921 175.800 -0.634 0.000 1.147 140 F CA -1.523 55.677 58.000 -1.333 0.000 1.341 140 F CB 0.773 39.221 39.000 -0.920 0.000 1.104 140 F HN -0.043 nan 8.300 nan 0.000 0.603 141 P HA -0.011 nan 4.420 nan 0.000 0.255 141 P C -0.830 176.024 177.300 -0.744 0.000 1.427 141 P CA 0.158 62.192 63.100 -1.777 0.000 0.863 141 P CB -0.308 30.569 31.700 -1.372 0.000 1.444 142 W N -0.310 120.841 121.300 -0.247 0.000 5.563 142 W HA -0.202 4.459 4.660 0.002 0.000 0.396 142 W C -0.285 176.139 176.519 -0.159 0.000 1.519 142 W CA -0.112 57.145 57.345 -0.147 0.000 0.953 142 W CB -2.719 26.668 29.460 -0.122 0.000 2.691 142 W HN 0.210 nan 8.180 nan 0.000 1.444 143 K N 0.880 121.244 120.400 -0.059 0.000 2.527 143 K HA 0.007 4.328 4.320 0.002 0.000 0.278 143 K C 0.653 177.222 176.600 -0.052 0.000 0.981 143 K CA 0.025 56.267 56.287 -0.076 0.000 1.009 143 K CB 0.443 32.888 32.500 -0.092 0.000 0.895 143 K HN -0.144 nan 8.250 nan 0.000 0.493 144 D N 1.123 121.456 120.400 -0.111 0.000 2.399 144 D HA 0.074 4.715 4.640 0.002 0.000 0.241 144 D C -0.208 176.045 176.300 -0.078 0.000 1.133 144 D CA 0.093 53.976 54.000 -0.195 0.000 0.890 144 D CB 0.723 41.278 40.800 -0.407 0.000 1.201 144 D HN 0.536 nan 8.370 nan 0.000 0.432 145 A N 3.687 126.510 122.820 0.005 0.000 2.492 145 A HA 0.332 4.653 4.320 0.002 0.000 0.254 145 A C -1.884 175.751 177.584 0.084 0.000 1.091 145 A CA -0.929 51.146 52.037 0.063 0.000 0.768 145 A CB -0.261 18.800 19.000 0.101 0.000 1.028 145 A HN 0.370 nan 8.150 nan 0.000 0.498 146 P HA 0.268 nan 4.420 nan 0.000 0.272 146 P C 0.327 177.635 177.300 0.013 0.000 1.240 146 P CA -0.115 62.999 63.100 0.024 0.000 0.791 146 P CB 0.408 32.113 31.700 0.007 0.000 0.978 147 L N -3.643 117.570 121.223 -0.017 0.000 4.759 147 L HA -0.195 4.146 4.340 0.002 0.000 0.419 147 L C 0.474 177.268 176.870 -0.126 0.000 1.093 147 L CA 0.917 55.721 54.840 -0.059 0.000 1.037 147 L CB -1.550 40.489 42.059 -0.033 0.000 2.095 147 L HN 0.448 nan 8.230 nan 0.000 0.739 148 E N -1.095 119.022 120.200 -0.138 0.000 2.449 148 E HA 0.636 4.987 4.350 0.002 0.000 0.254 148 E C -0.675 175.669 176.600 -0.428 0.000 0.907 148 E CA -0.701 55.548 56.400 -0.252 0.000 0.840 148 E CB 0.937 30.559 29.700 -0.129 0.000 1.459 148 E HN 0.190 nan 8.360 nan 0.000 0.407 149 H N -0.814 118.124 119.070 -0.220 0.000 2.529 149 H HA 0.601 5.158 4.556 0.002 0.000 0.348 149 H C -0.617 174.388 175.328 -0.538 0.000 1.152 149 H CA -0.301 55.618 56.048 -0.215 0.000 1.202 149 H CB 1.369 31.062 29.762 -0.115 0.000 1.562 149 H HN 0.342 nan 8.280 nan 0.000 0.515 150 H N 0.000 119.155 119.070 0.141 0.000 2.539 150 H HA 0.000 4.557 4.556 0.002 0.000 0.296 150 H CA 0.000 56.098 56.048 0.084 0.000 1.023 150 H CB 0.000 29.796 29.762 0.056 0.000 1.292 150 H HN 0.000 nan 8.280 nan 0.000 0.496