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 1fue_1_A DATA FIRST_RESID 2 DATA SEQUENCE GKIGIFFGTD SGNAEAIAEK ISKAIGNAEV VDVAKASKEQ FNGFTKVILV DATA SEQUENCE APTAGAGDLQ TDWEDFLGTL EASDFANKTI GLVGLGDQDT YSETFAEGIF DATA SEQUENCE HIYEKAKAGK VVGQTSTDGY HFAASKAVEG GKFVGLVIDE DNQDDLTDER DATA SEQUENCE IAKWVEQVRG SFA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 2 G C 0.000 175.001 174.900 0.168 0.000 0.946 2 G CA 0.000 45.156 45.100 0.093 0.000 0.502 3 K N 0.274 120.762 120.400 0.146 0.000 2.103 3 K HA 0.091 4.411 4.320 -0.001 0.000 0.207 3 K C 0.710 177.533 176.600 0.372 0.000 1.048 3 K CA 0.745 57.156 56.287 0.207 0.000 0.930 3 K CB -0.098 32.482 32.500 0.134 0.000 0.716 3 K HN 0.307 nan 8.250 nan 0.000 0.444 4 I N 2.189 122.905 120.570 0.245 0.000 2.494 4 I HA -0.004 4.165 4.170 -0.001 0.000 0.289 4 I C 0.584 176.730 176.117 0.049 0.000 1.106 4 I CA -0.343 61.068 61.300 0.184 0.000 1.369 4 I CB 0.609 38.638 38.000 0.048 0.000 1.410 4 I HN 0.072 nan 8.210 nan 0.000 0.523 5 G N 7.917 116.611 108.800 -0.177 0.000 2.338 5 G HA2 0.509 4.469 3.960 -0.001 0.000 0.295 5 G HA3 0.509 4.469 3.960 -0.001 0.000 0.295 5 G C -0.235 174.511 174.900 -0.257 0.000 1.132 5 G CA -0.443 44.156 45.100 -0.835 0.000 0.922 5 G HN 0.590 nan 8.290 nan 0.000 0.427 6 I N 3.121 123.513 120.570 -0.296 0.000 2.347 6 I HA 0.234 4.404 4.170 -0.001 0.000 0.283 6 I C -0.698 175.362 176.117 -0.095 0.000 1.058 6 I CA -0.502 60.777 61.300 -0.034 0.000 1.202 6 I CB 0.632 38.619 38.000 -0.022 0.000 1.386 6 I HN 0.232 nan 8.210 nan 0.000 0.475 7 F N 7.112 127.137 119.950 0.126 0.000 2.411 7 F HA 0.473 5.000 4.527 -0.000 0.000 0.350 7 F C 0.145 176.102 175.800 0.262 0.000 1.114 7 F CA -0.711 57.340 58.000 0.084 0.000 1.135 7 F CB 0.767 39.799 39.000 0.053 0.000 1.120 7 F HN 0.258 nan 8.300 nan 0.000 0.495 8 F N 0.271 120.272 119.950 0.086 0.000 2.620 8 F HA 0.994 5.520 4.527 -0.001 0.000 0.320 8 F C -0.526 175.247 175.800 -0.044 0.000 1.069 8 F CA -1.448 56.652 58.000 0.167 0.000 0.953 8 F CB 1.787 40.834 39.000 0.080 0.000 1.322 8 F HN 0.582 nan 8.300 nan 0.000 0.479 9 G N 0.349 109.198 108.800 0.080 0.000 2.701 9 G HA2 0.547 4.507 3.960 -0.001 0.000 0.300 9 G HA3 0.547 4.507 3.960 -0.001 0.000 0.300 9 G C -1.900 173.136 174.900 0.228 0.000 1.410 9 G CA -0.774 44.258 45.100 -0.113 0.000 1.014 9 G HN 0.931 nan 8.290 nan 0.000 0.509 10 T N -0.181 114.469 114.554 0.161 0.000 2.868 10 T HA 0.528 4.878 4.350 -0.001 0.000 0.306 10 T C -0.640 174.127 174.700 0.111 0.000 1.224 10 T CA -0.503 61.716 62.100 0.198 0.000 1.012 10 T CB 2.160 71.200 68.868 0.285 0.000 1.221 10 T HN 0.285 nan 8.240 nan 0.000 0.499 11 D N 0.636 121.090 120.400 0.089 0.000 2.856 11 D HA 0.192 4.832 4.640 -0.001 0.000 0.283 11 D C 1.890 178.222 176.300 0.054 0.000 1.051 11 D CA 0.623 54.659 54.000 0.059 0.000 0.965 11 D CB 0.186 41.014 40.800 0.048 0.000 1.201 11 D HN 0.434 nan 8.370 nan 0.000 0.474 12 S N -0.753 114.978 115.700 0.052 0.000 2.371 12 S HA 0.267 4.737 4.470 -0.001 0.000 0.221 12 S C 1.679 176.301 174.600 0.037 0.000 1.036 12 S CA 1.104 59.328 58.200 0.039 0.000 0.965 12 S CB 0.942 64.162 63.200 0.034 0.000 0.845 12 S HN 0.435 nan 8.310 nan 0.000 0.475 13 G N 0.704 109.530 108.800 0.043 0.000 2.672 13 G HA2 -0.146 3.814 3.960 -0.001 0.000 0.197 13 G HA3 -0.146 3.814 3.960 -0.001 0.000 0.197 13 G C 0.560 175.452 174.900 -0.013 0.000 0.995 13 G CA 0.154 45.268 45.100 0.023 0.000 0.754 13 G HN 0.414 nan 8.290 nan 0.000 0.505 14 N N 1.094 119.794 118.700 0.001 0.000 2.036 14 N HA -0.050 4.690 4.740 -0.001 0.000 0.195 14 N C 2.678 178.163 175.510 -0.042 0.000 1.037 14 N CA 1.706 54.745 53.050 -0.019 0.000 0.855 14 N CB -0.150 38.336 38.487 -0.002 0.000 1.033 14 N HN 0.510 nan 8.380 nan 0.000 0.423 15 A N 1.327 124.151 122.820 0.006 0.000 1.892 15 A HA -0.273 4.046 4.320 -0.001 0.000 0.218 15 A C 2.087 179.566 177.584 -0.174 0.000 1.188 15 A CA 1.752 53.802 52.037 0.022 0.000 0.631 15 A CB -0.765 18.360 19.000 0.209 0.000 0.822 15 A HN 0.444 nan 8.150 nan 0.000 0.447 16 E N -0.260 119.742 120.200 -0.331 0.000 2.085 16 E HA -0.169 4.180 4.350 -0.001 0.000 0.194 16 E C 2.118 178.393 176.600 -0.541 0.000 0.994 16 E CA 1.242 57.077 56.400 -0.941 0.000 0.801 16 E CB -0.289 29.057 29.700 -0.590 0.000 0.743 16 E HN 0.551 nan 8.360 nan 0.000 0.453 17 A N 1.017 123.670 122.820 -0.279 0.000 1.933 17 A HA -0.148 4.171 4.320 -0.001 0.000 0.218 17 A C 2.098 179.582 177.584 -0.167 0.000 1.175 17 A CA 1.192 53.117 52.037 -0.186 0.000 0.628 17 A CB -0.416 18.517 19.000 -0.112 0.000 0.814 17 A HN 0.314 nan 8.150 nan 0.000 0.444 18 I N 0.066 120.542 120.570 -0.156 0.000 2.202 18 I HA -0.215 3.954 4.170 -0.001 0.000 0.242 18 I C 2.966 179.004 176.117 -0.131 0.000 1.091 18 I CA 1.382 62.609 61.300 -0.122 0.000 1.368 18 I CB -1.719 36.219 38.000 -0.103 0.000 1.058 18 I HN 0.353 nan 8.210 nan 0.000 0.410 19 A N 0.565 123.276 122.820 -0.181 0.000 1.948 19 A HA -0.207 4.113 4.320 -0.001 0.000 0.220 19 A C 2.185 179.680 177.584 -0.148 0.000 1.177 19 A CA 1.569 53.514 52.037 -0.153 0.000 0.636 19 A CB -0.474 18.379 19.000 -0.245 0.000 0.815 19 A HN 0.407 nan 8.150 nan 0.000 0.449 20 E N -0.394 119.687 120.200 -0.197 0.000 2.106 20 E HA -0.166 4.183 4.350 -0.001 0.000 0.192 20 E C 1.966 178.513 176.600 -0.089 0.000 0.984 20 E CA 1.306 57.621 56.400 -0.143 0.000 0.806 20 E CB -0.254 29.352 29.700 -0.156 0.000 0.750 20 E HN 0.734 nan 8.360 nan 0.000 0.458 21 K N 0.597 120.947 120.400 -0.083 0.000 2.155 21 K HA -0.025 4.295 4.320 -0.001 0.000 0.203 21 K C 2.186 178.769 176.600 -0.029 0.000 1.052 21 K CA 0.544 56.801 56.287 -0.051 0.000 0.948 21 K CB 0.030 32.500 32.500 -0.050 0.000 0.728 21 K HN 0.025 nan 8.250 nan 0.000 0.448 22 I N 0.056 120.608 120.570 -0.030 0.000 2.233 22 I HA -0.250 3.919 4.170 -0.001 0.000 0.243 22 I C 2.457 178.570 176.117 -0.007 0.000 1.093 22 I CA 0.826 62.130 61.300 0.007 0.000 1.380 22 I CB -0.362 37.651 38.000 0.023 0.000 1.067 22 I HN 0.222 nan 8.210 nan 0.000 0.413 23 S N 1.061 116.743 115.700 -0.030 0.000 2.368 23 S HA -0.239 4.231 4.470 -0.001 0.000 0.226 23 S C 2.149 176.734 174.600 -0.025 0.000 1.044 23 S CA 1.626 59.805 58.200 -0.035 0.000 1.062 23 S CB -0.100 63.073 63.200 -0.045 0.000 0.931 23 S HN 0.227 nan 8.310 nan 0.000 0.440 24 K N 1.243 121.629 120.400 -0.024 0.000 2.103 24 K HA 0.053 4.372 4.320 -0.001 0.000 0.207 24 K C 2.238 178.834 176.600 -0.006 0.000 1.048 24 K CA 1.281 57.558 56.287 -0.016 0.000 0.930 24 K CB -0.955 31.534 32.500 -0.018 0.000 0.716 24 K HN 0.497 nan 8.250 nan 0.000 0.444 25 A N 0.337 123.157 122.820 0.000 0.000 2.016 25 A HA -0.028 4.291 4.320 -0.001 0.000 0.217 25 A C 2.022 179.611 177.584 0.009 0.000 1.162 25 A CA 0.735 52.780 52.037 0.013 0.000 0.662 25 A CB -0.117 18.902 19.000 0.032 0.000 0.812 25 A HN 0.214 nan 8.150 nan 0.000 0.450 26 I N -1.958 118.608 120.570 -0.007 0.000 3.526 26 I HA 0.352 4.522 4.170 -0.001 0.000 0.294 26 I C 1.122 177.225 176.117 -0.023 0.000 1.229 26 I CA 1.255 62.537 61.300 -0.031 0.000 1.408 26 I CB -0.050 37.897 38.000 -0.087 0.000 1.127 26 I HN 0.505 nan 8.210 nan 0.000 0.439 27 G N 1.355 110.146 108.800 -0.016 0.000 2.888 27 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.441 27 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.441 27 G C 0.293 175.193 174.900 -0.000 0.000 1.461 27 G CA 0.090 45.187 45.100 -0.005 0.000 0.897 27 G HN 0.869 nan 8.290 nan 0.000 0.547 28 N N -1.480 117.227 118.700 0.012 0.000 2.686 28 N HA 0.030 4.769 4.740 -0.001 0.000 0.261 28 N C 0.068 175.599 175.510 0.034 0.000 1.001 28 N CA 1.201 54.268 53.050 0.028 0.000 0.764 28 N CB -1.011 37.499 38.487 0.039 0.000 0.898 28 N HN 2.244 nan 8.380 nan 0.000 0.544 29 A N 1.089 123.922 122.820 0.022 0.000 2.556 29 A HA 0.630 4.950 4.320 -0.001 0.000 0.294 29 A C -0.900 176.694 177.584 0.016 0.000 1.091 29 A CA -0.671 51.377 52.037 0.018 0.000 0.704 29 A CB 1.861 20.846 19.000 -0.025 0.000 1.300 29 A HN 0.457 nan 8.150 nan 0.000 0.406 30 E N 1.153 121.358 120.200 0.008 0.000 2.218 30 E HA 0.546 4.896 4.350 -0.001 0.000 0.263 30 E C -1.533 174.992 176.600 -0.125 0.000 0.879 30 E CA -0.503 55.890 56.400 -0.012 0.000 0.762 30 E CB 1.712 31.472 29.700 0.100 0.000 1.166 30 E HN 0.440 nan 8.360 nan 0.000 0.415 31 V N 4.391 124.248 119.914 -0.094 0.000 2.546 31 V HA 0.295 4.414 4.120 -0.001 0.000 0.284 31 V C -0.252 175.768 176.094 -0.123 0.000 1.050 31 V CA -0.360 61.886 62.300 -0.090 0.000 0.981 31 V CB 1.421 33.223 31.823 -0.035 0.000 0.990 31 V HN 0.488 nan 8.190 nan 0.000 0.474 32 V N 3.487 123.264 119.914 -0.228 0.000 2.623 32 V HA 0.304 4.423 4.120 -0.001 0.000 0.304 32 V C -0.601 175.241 176.094 -0.420 0.000 1.054 32 V CA -0.872 61.208 62.300 -0.366 0.000 0.882 32 V CB 2.058 33.400 31.823 -0.801 0.000 1.002 32 V HN 0.937 nan 8.190 nan 0.000 0.424 33 D N 3.076 123.205 120.400 -0.453 0.000 2.348 33 D HA 0.196 4.835 4.640 -0.001 0.000 0.253 33 D C 1.178 177.036 176.300 -0.735 0.000 1.161 33 D CA 0.096 53.533 54.000 -0.938 0.000 0.876 33 D CB 1.993 42.430 40.800 -0.606 0.000 1.160 33 D HN 0.416 nan 8.370 nan 0.000 0.459 34 V N 2.847 122.217 119.914 -0.906 0.000 2.490 34 V HA -0.138 3.981 4.120 -0.001 0.000 0.250 34 V C 2.033 177.672 176.094 -0.759 0.000 1.061 34 V CA 1.604 63.298 62.300 -1.010 0.000 1.064 34 V CB -1.241 29.765 31.823 -1.361 0.000 0.670 34 V HN 0.576 nan 8.190 nan 0.000 0.461 35 A N 0.321 122.816 122.820 -0.542 0.000 2.186 35 A HA -0.101 4.218 4.320 -0.001 0.000 0.219 35 A C 2.150 179.583 177.584 -0.251 0.000 1.159 35 A CA 1.949 53.792 52.037 -0.323 0.000 0.680 35 A CB -0.432 18.423 19.000 -0.242 0.000 0.787 35 A HN 0.737 nan 8.150 nan 0.000 0.467 36 K N -1.419 118.803 120.400 -0.298 0.000 2.440 36 K HA 0.397 4.717 4.320 -0.001 0.000 0.207 36 K C 0.656 177.147 176.600 -0.181 0.000 1.112 36 K CA 0.345 56.519 56.287 -0.189 0.000 1.036 36 K CB 0.650 33.058 32.500 -0.153 0.000 0.935 36 K HN 0.331 nan 8.250 nan 0.000 0.564 37 A N 1.756 124.375 122.820 -0.335 0.000 2.366 37 A HA 0.412 4.732 4.320 -0.001 0.000 0.250 37 A C 0.347 177.918 177.584 -0.022 0.000 1.099 37 A CA -0.027 51.851 52.037 -0.265 0.000 0.794 37 A CB 0.320 18.926 19.000 -0.658 0.000 1.056 37 A HN 0.228 nan 8.150 nan 0.000 0.499 38 S N -1.009 114.846 115.700 0.258 0.000 2.627 38 S HA 0.464 4.933 4.470 -0.001 0.000 0.283 38 S C 0.533 175.401 174.600 0.447 0.000 1.127 38 S CA -0.174 58.238 58.200 0.353 0.000 0.863 38 S CB 1.621 64.932 63.200 0.185 0.000 1.121 38 S HN 0.794 nan 8.310 nan 0.000 0.479 39 K N 0.492 121.032 120.400 0.233 0.000 2.057 39 K HA -0.139 4.181 4.320 -0.001 0.000 0.207 39 K C 1.374 178.095 176.600 0.201 0.000 1.049 39 K CA 2.036 58.392 56.287 0.116 0.000 0.931 39 K CB -0.347 32.144 32.500 -0.016 0.000 0.714 39 K HN 0.685 nan 8.250 nan 0.000 0.440 40 E N 0.722 121.014 120.200 0.154 0.000 2.051 40 E HA -0.240 4.110 4.350 -0.001 0.000 0.192 40 E C 2.011 178.708 176.600 0.161 0.000 0.991 40 E CA 1.451 57.923 56.400 0.121 0.000 0.799 40 E CB -0.226 29.523 29.700 0.080 0.000 0.748 40 E HN 0.409 nan 8.360 nan 0.000 0.449 41 Q N -0.397 119.540 119.800 0.229 0.000 2.050 41 Q HA -0.201 4.139 4.340 -0.001 0.000 0.202 41 Q C 2.034 178.323 176.000 0.481 0.000 0.980 41 Q CA 1.403 57.383 55.803 0.295 0.000 0.840 41 Q CB -0.267 28.671 28.738 0.333 0.000 0.898 41 Q HN 0.337 nan 8.270 nan 0.000 0.424 42 F N 1.857 122.024 119.950 0.361 0.000 2.091 42 F HA -0.234 4.293 4.527 -0.001 0.000 0.299 42 F C 1.680 177.612 175.800 0.220 0.000 1.103 42 F CA 1.722 59.867 58.000 0.243 0.000 1.228 42 F CB -0.309 38.688 39.000 -0.005 0.000 0.984 42 F HN 0.178 nan 8.300 nan 0.000 0.477 43 N N 0.410 119.158 118.700 0.080 0.000 2.571 43 N HA -0.024 4.716 4.740 -0.001 0.000 0.189 43 N C 1.883 177.359 175.510 -0.056 0.000 1.154 43 N CA 0.889 53.900 53.050 -0.066 0.000 0.907 43 N CB -0.581 37.917 38.487 0.017 0.000 0.977 43 N HN 0.468 nan 8.380 nan 0.000 0.449 44 G N -0.771 108.013 108.800 -0.027 0.000 2.598 44 G HA2 -0.026 3.934 3.960 -0.001 0.000 0.215 44 G HA3 -0.026 3.934 3.960 -0.001 0.000 0.215 44 G C 0.128 174.821 174.900 -0.345 0.000 1.131 44 G CA 0.126 45.099 45.100 -0.211 0.000 0.785 44 G HN 0.093 nan 8.290 nan 0.000 0.539 45 F N -0.377 119.521 119.950 -0.087 0.000 2.507 45 F HA 0.440 4.966 4.527 -0.001 0.000 0.327 45 F C 1.430 177.161 175.800 -0.115 0.000 1.068 45 F CA -0.550 57.414 58.000 -0.059 0.000 0.965 45 F CB 2.036 41.041 39.000 0.008 0.000 1.192 45 F HN -0.058 nan 8.300 nan 0.000 0.476 46 T N -2.646 111.994 114.554 0.143 0.000 2.990 46 T HA 0.295 4.645 4.350 -0.001 0.000 0.250 46 T C 0.263 175.018 174.700 0.091 0.000 1.041 46 T CA 0.022 62.158 62.100 0.060 0.000 1.010 46 T CB -0.069 68.822 68.868 0.038 0.000 1.003 46 T HN 0.404 nan 8.240 nan 0.000 0.499 47 K N 1.245 121.763 120.400 0.196 0.000 2.426 47 K HA 0.715 5.034 4.320 -0.001 0.000 0.254 47 K C -1.653 175.152 176.600 0.341 0.000 0.936 47 K CA -0.768 55.691 56.287 0.287 0.000 0.801 47 K CB 2.909 35.651 32.500 0.403 0.000 1.139 47 K HN 0.014 nan 8.250 nan 0.000 0.424 48 V N 3.516 123.669 119.914 0.399 0.000 2.971 48 V HA 0.508 4.628 4.120 -0.001 0.000 0.309 48 V C -0.764 175.597 176.094 0.444 0.000 1.130 48 V CA -0.912 61.592 62.300 0.340 0.000 0.964 48 V CB 2.257 34.213 31.823 0.222 0.000 1.029 48 V HN 0.669 nan 8.190 nan 0.000 0.427 49 I N 4.252 125.042 120.570 0.366 0.000 2.411 49 I HA 0.374 4.543 4.170 -0.001 0.000 0.284 49 I C -1.375 174.989 176.117 0.411 0.000 1.012 49 I CA -0.590 60.927 61.300 0.362 0.000 1.119 49 I CB 1.752 39.881 38.000 0.215 0.000 1.261 49 I HN 0.307 nan 8.210 nan 0.000 0.448 50 L N 7.822 129.293 121.223 0.414 0.000 2.259 50 L HA 0.352 4.691 4.340 -0.001 0.000 0.288 50 L C -0.022 177.003 176.870 0.258 0.000 1.051 50 L CA -0.346 54.768 54.840 0.455 0.000 0.824 50 L CB 1.158 43.427 42.059 0.350 0.000 1.206 50 L HN 0.323 nan 8.230 nan 0.000 0.429 51 V N 3.151 123.279 119.914 0.356 0.000 2.347 51 V HA 0.946 5.065 4.120 -0.001 0.000 0.280 51 V C -0.220 176.057 176.094 0.304 0.000 1.021 51 V CA -0.220 62.199 62.300 0.199 0.000 0.847 51 V CB 1.138 33.055 31.823 0.157 0.000 0.990 51 V HN 0.828 nan 8.190 nan 0.000 0.444 52 A N 8.473 131.313 122.820 0.034 0.000 2.381 52 A HA 0.944 5.264 4.320 -0.001 0.000 0.299 52 A C -3.064 174.491 177.584 -0.048 0.000 1.049 52 A CA -1.624 50.404 52.037 -0.016 0.000 0.715 52 A CB 2.076 20.744 19.000 -0.553 0.000 1.222 52 A HN 0.730 nan 8.150 nan 0.000 0.428 53 P HA 0.333 nan 4.420 nan 0.000 0.281 53 P C -0.408 176.864 177.300 -0.046 0.000 1.249 53 P CA 0.035 63.126 63.100 -0.014 0.000 0.810 53 P CB 1.079 32.804 31.700 0.042 0.000 1.008 54 T N 1.440 115.936 114.554 -0.097 0.000 2.743 54 T HA 0.484 4.833 4.350 -0.001 0.000 0.293 54 T C 0.539 175.169 174.700 -0.116 0.000 0.945 54 T CA -0.172 61.863 62.100 -0.108 0.000 1.030 54 T CB 0.704 69.475 68.868 -0.162 0.000 0.912 54 T HN 0.476 nan 8.240 nan 0.000 0.483 55 A N 3.015 125.793 122.820 -0.071 0.000 2.249 55 A HA 0.782 5.102 4.320 -0.001 0.000 0.281 55 A C 1.047 178.565 177.584 -0.110 0.000 1.127 55 A CA -0.452 51.542 52.037 -0.072 0.000 0.833 55 A CB -0.267 18.720 19.000 -0.022 0.000 1.140 55 A HN 0.949 nan 8.150 nan 0.000 0.502 56 G N -2.434 106.320 108.800 -0.076 0.000 2.391 56 G HA2 0.518 4.477 3.960 -0.001 0.000 0.234 56 G HA3 0.518 4.477 3.960 -0.001 0.000 0.234 56 G C 1.040 175.934 174.900 -0.010 0.000 1.284 56 G CA 0.794 45.866 45.100 -0.047 0.000 0.873 56 G HN 2.370 nan 8.290 nan 0.000 0.549 57 A N 0.386 123.221 122.820 0.025 0.000 3.601 57 A HA 0.161 4.481 4.320 -0.001 0.000 0.266 57 A C 2.365 179.984 177.584 0.059 0.000 1.077 57 A CA 2.022 54.091 52.037 0.055 0.000 1.228 57 A CB -1.449 17.577 19.000 0.045 0.000 1.099 57 A HN 2.958 nan 8.150 nan 0.000 0.916 58 G N -1.835 106.981 108.800 0.027 0.000 2.163 58 G HA2 -0.099 3.861 3.960 -0.001 0.000 0.213 58 G HA3 -0.099 3.861 3.960 -0.001 0.000 0.213 58 G C -0.290 174.717 174.900 0.178 0.000 0.991 58 G CA 0.724 45.867 45.100 0.073 0.000 0.653 58 G HN 0.989 nan 8.290 nan 0.000 0.518 59 D N -0.034 120.406 120.400 0.065 0.000 2.383 59 D HA 0.495 5.134 4.640 -0.001 0.000 0.248 59 D C 0.706 177.004 176.300 -0.003 0.000 1.170 59 D CA -0.447 53.528 54.000 -0.042 0.000 0.977 59 D CB 1.019 41.754 40.800 -0.108 0.000 1.120 59 D HN 0.051 nan 8.370 nan 0.000 0.481 60 L N 1.498 122.695 121.223 -0.043 0.000 2.439 60 L HA 0.020 4.360 4.340 -0.001 0.000 0.269 60 L C 0.698 177.600 176.870 0.053 0.000 1.179 60 L CA 0.280 55.135 54.840 0.024 0.000 0.828 60 L CB 0.266 42.344 42.059 0.031 0.000 1.106 60 L HN 0.282 nan 8.230 nan 0.000 0.467 61 Q N 1.692 121.551 119.800 0.098 0.000 2.369 61 Q HA -0.075 4.265 4.340 -0.001 0.000 0.295 61 Q C 0.740 176.819 176.000 0.131 0.000 1.075 61 Q CA 0.720 56.591 55.803 0.114 0.000 0.941 61 Q CB 0.943 29.783 28.738 0.170 0.000 1.260 61 Q HN 0.874 nan 8.270 nan 0.000 0.417 62 T N 3.880 118.481 114.554 0.079 0.000 2.570 62 T HA -0.204 4.145 4.350 -0.001 0.000 0.266 62 T C 0.978 175.722 174.700 0.074 0.000 1.071 62 T CA 1.902 64.039 62.100 0.061 0.000 1.172 62 T CB -0.213 68.674 68.868 0.032 0.000 0.864 62 T HN 0.637 nan 8.240 nan 0.000 0.421 63 D N -0.442 119.983 120.400 0.041 0.000 2.149 63 D HA -0.149 4.490 4.640 -0.001 0.000 0.194 63 D C 1.856 178.170 176.300 0.025 0.000 1.001 63 D CA 1.242 55.224 54.000 -0.029 0.000 0.849 63 D CB -0.348 40.365 40.800 -0.146 0.000 0.939 63 D HN 0.582 nan 8.370 nan 0.000 0.449 64 W N 1.418 122.730 121.300 0.020 0.000 2.381 64 W HA -0.080 4.580 4.660 -0.000 0.000 0.301 64 W C 2.618 179.175 176.519 0.063 0.000 1.205 64 W CA 0.539 57.925 57.345 0.068 0.000 1.285 64 W CB -0.034 29.458 29.460 0.053 0.000 1.133 64 W HN 0.004 nan 8.180 nan 0.000 0.521 65 E N 0.000 120.376 120.200 0.293 0.000 2.118 65 E HA -0.239 4.111 4.350 -0.001 0.000 0.195 65 E C 1.496 178.166 176.600 0.117 0.000 0.992 65 E CA 1.538 58.030 56.400 0.153 0.000 0.804 65 E CB -0.173 29.566 29.700 0.064 0.000 0.741 65 E HN 0.251 nan 8.360 nan 0.000 0.458 66 D N -0.307 120.160 120.400 0.112 0.000 2.194 66 D HA -0.109 4.530 4.640 -0.001 0.000 0.204 66 D C 1.549 177.908 176.300 0.099 0.000 0.964 66 D CA 0.539 54.584 54.000 0.075 0.000 0.846 66 D CB -0.215 40.617 40.800 0.054 0.000 0.962 66 D HN 0.104 nan 8.370 nan 0.000 0.490 67 F N 1.208 121.134 119.950 -0.040 0.000 2.163 67 F HA -0.030 4.497 4.527 -0.000 0.000 0.297 67 F C 1.982 177.757 175.800 -0.043 0.000 1.094 67 F CA 0.471 58.407 58.000 -0.107 0.000 1.290 67 F CB -0.310 38.523 39.000 -0.280 0.000 1.017 67 F HN -0.137 nan 8.300 nan 0.000 0.483 68 L N 0.542 121.803 121.223 0.064 0.000 2.131 68 L HA 0.045 4.385 4.340 -0.001 0.000 0.210 68 L C 2.394 179.210 176.870 -0.090 0.000 1.092 68 L CA 2.027 56.872 54.840 0.009 0.000 0.759 68 L CB -1.445 40.725 42.059 0.185 0.000 0.903 68 L HN 0.195 nan 8.230 nan 0.000 0.435 69 G N -2.098 106.669 108.800 -0.056 0.000 2.509 69 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.218 69 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.218 69 G C 1.374 176.215 174.900 -0.099 0.000 1.124 69 G CA 1.034 46.098 45.100 -0.060 0.000 0.776 69 G HN 0.511 nan 8.290 nan 0.000 0.547 70 T N -1.571 112.878 114.554 -0.175 0.000 3.122 70 T HA 0.494 4.843 4.350 -0.001 0.000 0.250 70 T C 0.542 175.100 174.700 -0.238 0.000 1.067 70 T CA -0.363 61.627 62.100 -0.184 0.000 0.966 70 T CB -0.119 68.635 68.868 -0.191 0.000 1.002 70 T HN 0.040 nan 8.240 nan 0.000 0.542 71 L N 0.843 121.914 121.223 -0.253 0.000 2.342 71 L HA 0.773 5.112 4.340 -0.001 0.000 0.271 71 L C -0.205 176.636 176.870 -0.047 0.000 1.008 71 L CA -1.143 53.571 54.840 -0.210 0.000 0.818 71 L CB 2.113 43.971 42.059 -0.335 0.000 1.296 71 L HN 0.031 nan 8.230 nan 0.000 0.427 72 E N 0.042 120.247 120.200 0.008 0.000 2.281 72 E HA 0.546 4.895 4.350 -0.001 0.000 0.257 72 E C 0.395 177.090 176.600 0.158 0.000 0.971 72 E CA -0.132 56.295 56.400 0.045 0.000 0.839 72 E CB 1.810 31.519 29.700 0.015 0.000 1.238 72 E HN 0.571 nan 8.360 nan 0.000 0.412 73 A N 0.227 123.105 122.820 0.096 0.000 1.930 73 A HA -0.166 4.154 4.320 -0.001 0.000 0.217 73 A C 1.920 179.604 177.584 0.168 0.000 1.175 73 A CA 2.070 54.180 52.037 0.122 0.000 0.627 73 A CB -1.027 17.972 19.000 -0.002 0.000 0.815 73 A HN 0.546 nan 8.150 nan 0.000 0.443 74 S N 0.551 116.307 115.700 0.093 0.000 2.400 74 S HA -0.217 4.253 4.470 -0.001 0.000 0.232 74 S C 1.278 175.926 174.600 0.080 0.000 1.025 74 S CA 1.478 59.720 58.200 0.069 0.000 0.993 74 S CB -0.590 62.630 63.200 0.034 0.000 0.808 74 S HN 0.587 nan 8.310 nan 0.000 0.478 75 D N 0.450 120.902 120.400 0.086 0.000 2.310 75 D HA 0.040 4.680 4.640 -0.001 0.000 0.212 75 D C 1.065 177.344 176.300 -0.034 0.000 0.965 75 D CA 0.830 54.840 54.000 0.017 0.000 0.879 75 D CB -0.207 40.567 40.800 -0.045 0.000 0.921 75 D HN 0.507 nan 8.370 nan 0.000 0.510 76 F N 0.987 120.998 119.950 0.101 0.000 2.656 76 F HA 0.209 4.736 4.527 -0.001 0.000 0.291 76 F C 2.376 178.201 175.800 0.041 0.000 1.122 76 F CA 0.012 58.073 58.000 0.102 0.000 1.427 76 F CB -0.341 38.697 39.000 0.064 0.000 1.125 76 F HN -0.151 nan 8.300 nan 0.000 0.583 77 A N 1.712 124.641 122.820 0.181 0.000 1.906 77 A HA -0.332 3.988 4.320 -0.001 0.000 0.222 77 A C 1.871 179.491 177.584 0.060 0.000 1.282 77 A CA 2.493 54.585 52.037 0.093 0.000 0.675 77 A CB -1.265 17.770 19.000 0.058 0.000 0.838 77 A HN 0.520 nan 8.150 nan 0.000 0.469 78 N N -0.307 118.415 118.700 0.038 0.000 2.362 78 N HA 0.091 4.830 4.740 -0.001 0.000 0.204 78 N C -0.101 175.413 175.510 0.007 0.000 1.166 78 N CA 0.214 53.272 53.050 0.014 0.000 0.831 78 N CB 0.048 38.535 38.487 -0.001 0.000 1.008 78 N HN 0.555 nan 8.380 nan 0.000 0.472 79 K N -0.528 119.889 120.400 0.029 0.000 2.306 79 K HA 0.449 4.769 4.320 -0.001 0.000 0.236 79 K C -0.671 175.949 176.600 0.033 0.000 1.013 79 K CA -0.683 55.618 56.287 0.024 0.000 0.857 79 K CB 1.504 34.011 32.500 0.010 0.000 1.214 79 K HN -0.169 nan 8.250 nan 0.000 0.449 80 T N 1.633 116.186 114.554 -0.002 0.000 2.771 80 T HA 0.503 4.853 4.350 -0.001 0.000 0.281 80 T C -0.323 174.391 174.700 0.023 0.000 0.982 80 T CA -0.543 61.504 62.100 -0.089 0.000 0.978 80 T CB 0.281 68.963 68.868 -0.311 0.000 0.930 80 T HN 0.297 nan 8.240 nan 0.000 0.447 81 I N 1.924 122.556 120.570 0.103 0.000 2.509 81 I HA 0.658 4.827 4.170 -0.001 0.000 0.293 81 I C 0.540 176.865 176.117 0.347 0.000 1.020 81 I CA -0.895 60.574 61.300 0.282 0.000 1.088 81 I CB 2.189 40.375 38.000 0.310 0.000 1.267 81 I HN 0.702 nan 8.210 nan 0.000 0.430 82 G N 6.289 115.399 108.800 0.518 0.000 2.530 82 G HA2 0.739 4.699 3.960 -0.001 0.000 0.316 82 G HA3 0.739 4.699 3.960 -0.001 0.000 0.316 82 G C -1.122 174.066 174.900 0.479 0.000 1.298 82 G CA -0.479 44.993 45.100 0.620 0.000 0.948 82 G HN 0.405 nan 8.290 nan 0.000 0.486 83 L N 2.033 123.478 121.223 0.370 0.000 2.322 83 L HA 0.595 4.934 4.340 -0.001 0.000 0.281 83 L C -0.579 176.241 176.870 -0.084 0.000 1.014 83 L CA -1.109 53.804 54.840 0.121 0.000 0.815 83 L CB 2.277 44.366 42.059 0.050 0.000 1.247 83 L HN 0.165 nan 8.230 nan 0.000 0.421 84 V N 2.254 122.063 119.914 -0.175 0.000 2.409 84 V HA 0.585 4.705 4.120 -0.001 0.000 0.290 84 V C 0.358 176.293 176.094 -0.266 0.000 1.017 84 V CA -0.463 61.633 62.300 -0.339 0.000 0.841 84 V CB 1.593 33.194 31.823 -0.370 0.000 1.003 84 V HN 0.873 nan 8.190 nan 0.000 0.426 85 G N 4.221 112.815 108.800 -0.344 0.000 2.417 85 G HA2 0.769 4.729 3.960 -0.001 0.000 0.334 85 G HA3 0.769 4.729 3.960 -0.001 0.000 0.334 85 G C -1.141 173.561 174.900 -0.330 0.000 1.150 85 G CA -0.650 44.252 45.100 -0.329 0.000 0.923 85 G HN 0.554 nan 8.290 nan 0.000 0.485 86 L N 0.704 121.778 121.223 -0.248 0.000 2.334 86 L HA 0.832 5.172 4.340 -0.001 0.000 0.276 86 L C 0.616 177.363 176.870 -0.205 0.000 1.014 86 L CA -0.518 54.211 54.840 -0.186 0.000 0.815 86 L CB 2.284 44.290 42.059 -0.088 0.000 1.268 86 L HN 0.782 nan 8.230 nan 0.000 0.428 87 G N 0.368 109.094 108.800 -0.123 0.000 2.649 87 G HA2 0.339 4.298 3.960 -0.001 0.000 0.290 87 G HA3 0.339 4.298 3.960 -0.001 0.000 0.290 87 G C -2.160 172.921 174.900 0.302 0.000 1.426 87 G CA -0.259 44.838 45.100 -0.005 0.000 0.794 87 G HN 0.391 nan 8.290 nan 0.000 0.483 88 D N 0.316 120.939 120.400 0.372 0.000 2.438 88 D HA 0.172 4.812 4.640 -0.001 0.000 0.257 88 D C 1.579 178.077 176.300 0.330 0.000 1.148 88 D CA -0.487 53.727 54.000 0.356 0.000 0.902 88 D CB 1.341 42.413 40.800 0.454 0.000 1.062 88 D HN 0.523 nan 8.370 nan 0.000 0.518 89 Q N 1.426 121.203 119.800 -0.039 0.000 2.226 89 Q HA -0.138 4.202 4.340 -0.001 0.000 0.204 89 Q C 0.146 176.045 176.000 -0.168 0.000 0.975 89 Q CA 0.979 56.484 55.803 -0.496 0.000 0.866 89 Q CB 0.338 28.274 28.738 -1.336 0.000 0.915 89 Q HN 0.251 nan 8.270 nan 0.000 0.440 90 D N 1.055 121.418 120.400 -0.061 0.000 2.144 90 D HA -0.050 4.589 4.640 -0.001 0.000 0.207 90 D C 1.799 178.092 176.300 -0.012 0.000 0.970 90 D CA 1.726 55.736 54.000 0.017 0.000 0.853 90 D CB -0.300 40.534 40.800 0.057 0.000 1.007 90 D HN 0.215 nan 8.370 nan 0.000 0.469 91 T N -0.247 114.279 114.554 -0.047 0.000 2.915 91 T HA -0.119 4.231 4.350 -0.001 0.000 0.269 91 T C 0.284 174.680 174.700 -0.506 0.000 1.071 91 T CA 0.880 62.805 62.100 -0.292 0.000 1.132 91 T CB -0.105 68.517 68.868 -0.410 0.000 0.878 91 T HN 0.177 nan 8.240 nan 0.000 0.479 92 Y N 0.553 120.898 120.300 0.074 0.000 2.495 92 Y HA 0.425 4.974 4.550 -0.001 0.000 0.362 92 Y C 1.382 177.361 175.900 0.132 0.000 0.956 92 Y CA -0.766 57.394 58.100 0.101 0.000 1.127 92 Y CB 0.350 38.883 38.460 0.120 0.000 1.173 92 Y HN -0.056 nan 8.280 nan 0.000 0.639 93 S N 0.397 116.206 115.700 0.182 0.000 2.440 93 S HA -0.153 4.317 4.470 -0.001 0.000 0.238 93 S C 0.838 175.594 174.600 0.261 0.000 1.010 93 S CA 1.297 59.614 58.200 0.194 0.000 0.972 93 S CB -0.101 63.166 63.200 0.111 0.000 0.774 93 S HN 0.618 nan 8.310 nan 0.000 0.501 94 E N 0.449 120.783 120.200 0.223 0.000 3.269 94 E HA 0.276 4.626 4.350 -0.001 0.000 0.221 94 E C -0.575 176.146 176.600 0.201 0.000 1.113 94 E CA -0.069 56.450 56.400 0.199 0.000 1.385 94 E CB 0.573 30.346 29.700 0.120 0.000 1.345 94 E HN 0.105 nan 8.360 nan 0.000 0.435 95 T N -0.027 114.679 114.554 0.254 0.000 5.213 95 T HA -0.041 4.308 4.350 -0.001 0.000 0.328 95 T C -0.624 174.184 174.700 0.180 0.000 0.896 95 T CA -0.605 61.600 62.100 0.176 0.000 0.504 95 T CB -0.568 68.397 68.868 0.162 0.000 0.646 95 T HN 0.261 nan 8.240 nan 0.000 0.345 96 F N 4.127 124.112 119.950 0.058 0.000 2.519 96 F HA 0.428 4.955 4.527 -0.001 0.000 0.381 96 F C 1.091 176.791 175.800 -0.166 0.000 1.076 96 F CA -0.007 57.952 58.000 -0.069 0.000 1.095 96 F CB -0.527 38.344 39.000 -0.215 0.000 1.046 96 F HN 0.490 nan 8.300 nan 0.000 0.559 97 A N 4.592 127.081 122.820 -0.552 0.000 2.466 97 A HA -0.261 4.058 4.320 -0.001 0.000 0.295 97 A C 1.377 178.719 177.584 -0.404 0.000 1.465 97 A CA 1.266 52.922 52.037 -0.636 0.000 0.744 97 A CB -2.000 16.313 19.000 -1.146 0.000 1.098 97 A HN 0.850 nan 8.150 nan 0.000 0.402 98 E N -0.511 119.560 120.200 -0.215 0.000 2.385 98 E HA 0.039 4.389 4.350 -0.001 0.000 0.194 98 E C 2.283 178.818 176.600 -0.109 0.000 1.013 98 E CA 0.484 56.797 56.400 -0.145 0.000 0.866 98 E CB -0.089 29.564 29.700 -0.079 0.000 0.832 98 E HN 0.859 nan 8.360 nan 0.000 0.500 99 G N 2.999 111.769 108.800 -0.050 0.000 2.599 99 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.219 99 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.219 99 G C 1.548 176.395 174.900 -0.088 0.000 1.193 99 G CA 0.785 45.908 45.100 0.038 0.000 0.778 99 G HN 0.123 nan 8.290 nan 0.000 0.589 100 I N 0.511 120.966 120.570 -0.192 0.000 2.181 100 I HA -0.233 3.936 4.170 -0.001 0.000 0.247 100 I C 2.465 178.487 176.117 -0.159 0.000 1.081 100 I CA 1.420 62.590 61.300 -0.216 0.000 1.340 100 I CB -1.192 36.668 38.000 -0.233 0.000 1.036 100 I HN 0.251 nan 8.210 nan 0.000 0.417 101 F N 2.002 121.780 119.950 -0.288 0.000 2.120 101 F HA -0.279 4.247 4.527 -0.001 0.000 0.300 101 F C 2.794 178.459 175.800 -0.225 0.000 1.095 101 F CA 1.930 59.771 58.000 -0.265 0.000 1.249 101 F CB -0.552 38.219 39.000 -0.381 0.000 0.995 101 F HN 0.219 nan 8.300 nan 0.000 0.480 102 H N 0.295 119.269 119.070 -0.161 0.000 2.353 102 H HA -0.110 4.446 4.556 -0.001 0.000 0.300 102 H C 2.547 177.677 175.328 -0.330 0.000 1.090 102 H CA 2.006 57.901 56.048 -0.254 0.000 1.327 102 H CB -0.735 28.970 29.762 -0.094 0.000 1.383 102 H HN 0.356 nan 8.280 nan 0.000 0.508 103 I N 0.179 120.612 120.570 -0.228 0.000 2.226 103 I HA -0.319 3.851 4.170 -0.001 0.000 0.245 103 I C 2.467 178.350 176.117 -0.391 0.000 1.100 103 I CA 1.225 62.326 61.300 -0.332 0.000 1.374 103 I CB -0.506 37.253 38.000 -0.403 0.000 1.057 103 I HN 0.091 nan 8.210 nan 0.000 0.413 104 Y N 2.396 122.426 120.300 -0.451 0.000 2.241 104 Y HA -0.293 4.256 4.550 -0.001 0.000 0.286 104 Y C 2.455 178.064 175.900 -0.485 0.000 1.166 104 Y CA 1.563 59.401 58.100 -0.436 0.000 1.203 104 Y CB -0.245 37.982 38.460 -0.388 0.000 0.977 104 Y HN 0.170 nan 8.280 nan 0.000 0.529 105 E N 0.398 120.230 120.200 -0.615 0.000 2.219 105 E HA -0.212 4.137 4.350 -0.001 0.000 0.198 105 E C 1.768 178.069 176.600 -0.498 0.000 0.998 105 E CA 1.721 57.788 56.400 -0.555 0.000 0.818 105 E CB -0.118 29.337 29.700 -0.408 0.000 0.741 105 E HN 0.627 nan 8.360 nan 0.000 0.477 106 K N -0.715 119.345 120.400 -0.566 0.000 2.329 106 K HA 0.265 4.585 4.320 -0.001 0.000 0.198 106 K C 2.084 178.196 176.600 -0.813 0.000 1.085 106 K CA 0.564 56.512 56.287 -0.565 0.000 0.961 106 K CB 0.272 32.483 32.500 -0.482 0.000 0.971 106 K HN -0.027 nan 8.250 nan 0.000 0.502 107 A N 3.238 125.400 122.820 -1.097 0.000 2.019 107 A HA -0.205 4.114 4.320 -0.001 0.000 0.219 107 A C 2.003 179.330 177.584 -0.428 0.000 1.164 107 A CA 1.606 53.110 52.037 -0.889 0.000 0.644 107 A CB -0.574 18.091 19.000 -0.559 0.000 0.805 107 A HN 0.383 nan 8.150 nan 0.000 0.449 108 K N -0.280 119.748 120.400 -0.620 0.000 2.442 108 K HA 0.044 4.363 4.320 -0.001 0.000 0.199 108 K C 1.657 178.117 176.600 -0.234 0.000 1.044 108 K CA 1.164 57.146 56.287 -0.508 0.000 0.941 108 K CB -0.464 31.539 32.500 -0.829 0.000 0.759 108 K HN 0.280 nan 8.250 nan 0.000 0.472 109 A N 1.647 124.353 122.820 -0.190 0.000 2.066 109 A HA 0.110 4.429 4.320 -0.001 0.000 0.218 109 A C 1.409 178.999 177.584 0.011 0.000 1.157 109 A CA 1.034 53.033 52.037 -0.064 0.000 0.670 109 A CB -0.422 18.568 19.000 -0.016 0.000 0.804 109 A HN 0.526 nan 8.150 nan 0.000 0.453 110 G N -0.927 107.902 108.800 0.048 0.000 2.828 110 G HA2 0.448 4.408 3.960 -0.001 0.000 0.244 110 G HA3 0.448 4.408 3.960 -0.001 0.000 0.244 110 G C -0.383 174.544 174.900 0.045 0.000 1.365 110 G CA -0.617 44.532 45.100 0.081 0.000 1.041 110 G HN 0.225 nan 8.290 nan 0.000 0.560 111 K N 0.438 120.863 120.400 0.041 0.000 2.250 111 K HA 0.448 4.768 4.320 -0.001 0.000 0.280 111 K C -0.770 175.850 176.600 0.034 0.000 1.098 111 K CA -0.335 55.962 56.287 0.017 0.000 0.916 111 K CB 0.602 33.089 32.500 -0.023 0.000 1.209 111 K HN 0.103 nan 8.250 nan 0.000 0.461 112 V N 5.183 125.137 119.914 0.067 0.000 2.509 112 V HA 0.339 4.458 4.120 -0.001 0.000 0.284 112 V C -0.047 176.099 176.094 0.087 0.000 1.047 112 V CA -0.555 61.815 62.300 0.116 0.000 0.952 112 V CB 1.238 33.178 31.823 0.195 0.000 0.988 112 V HN 0.633 nan 8.190 nan 0.000 0.469 113 V N 1.102 121.075 119.914 0.099 0.000 3.087 113 V HA 1.022 5.142 4.120 -0.001 0.000 0.306 113 V C 0.300 176.470 176.094 0.127 0.000 1.187 113 V CA -0.016 62.319 62.300 0.057 0.000 0.999 113 V CB 1.542 33.333 31.823 -0.054 0.000 1.049 113 V HN 1.528 nan 8.190 nan 0.000 0.431 114 G N 1.221 110.073 108.800 0.087 0.000 2.143 114 G HA2 -0.143 3.816 3.960 -0.001 0.000 0.175 114 G HA3 -0.143 3.816 3.960 -0.001 0.000 0.175 114 G C -0.101 175.058 174.900 0.431 0.000 1.004 114 G CA 0.035 45.254 45.100 0.198 0.000 0.671 114 G HN 1.185 nan 8.290 nan 0.000 0.512 115 Q N 1.340 121.279 119.800 0.232 0.000 2.315 115 Q HA 0.495 4.834 4.340 -0.001 0.000 0.289 115 Q C 0.889 177.029 176.000 0.233 0.000 1.044 115 Q CA 1.296 57.217 55.803 0.197 0.000 0.920 115 Q CB 0.860 29.665 28.738 0.112 0.000 1.214 115 Q HN 0.659 nan 8.270 nan 0.000 0.392 116 T N -1.771 112.935 114.554 0.254 0.000 2.908 116 T HA 0.592 4.941 4.350 -0.001 0.000 0.290 116 T C -0.005 174.835 174.700 0.233 0.000 1.034 116 T CA -0.993 61.269 62.100 0.271 0.000 1.010 116 T CB 1.742 70.785 68.868 0.292 0.000 1.068 116 T HN 0.427 nan 8.240 nan 0.000 0.481 117 S N 0.184 115.999 115.700 0.191 0.000 2.584 117 S HA 0.226 4.695 4.470 -0.001 0.000 0.270 117 S C 1.207 175.860 174.600 0.088 0.000 1.346 117 S CA 0.133 58.399 58.200 0.111 0.000 1.018 117 S CB 0.562 63.839 63.200 0.128 0.000 0.899 117 S HN 0.977 nan 8.310 nan 0.000 0.542 118 T N 1.759 116.269 114.554 -0.073 0.000 3.163 118 T HA 0.169 4.519 4.350 -0.001 0.000 0.252 118 T C -0.338 174.491 174.700 0.215 0.000 1.056 118 T CA -0.375 61.617 62.100 -0.179 0.000 0.947 118 T CB -0.596 68.064 68.868 -0.347 0.000 1.016 118 T HN 0.577 nan 8.240 nan 0.000 0.554 119 D N 1.211 121.762 120.400 0.252 0.000 2.343 119 D HA 0.417 5.056 4.640 -0.001 0.000 0.255 119 D C 1.263 177.791 176.300 0.379 0.000 1.187 119 D CA 0.936 55.094 54.000 0.265 0.000 0.875 119 D CB 1.095 41.995 40.800 0.168 0.000 1.136 119 D HN 0.466 nan 8.370 nan 0.000 0.469 120 G N 1.913 110.897 108.800 0.307 0.000 2.168 120 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.197 120 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.197 120 G C -0.464 174.462 174.900 0.042 0.000 0.997 120 G CA -0.422 44.764 45.100 0.143 0.000 0.658 120 G HN 0.413 nan 8.290 nan 0.000 0.513 121 Y N 1.278 121.717 120.300 0.232 0.000 2.524 121 Y HA 0.754 5.304 4.550 -0.001 0.000 0.344 121 Y C 0.373 176.443 175.900 0.283 0.000 1.012 121 Y CA -1.208 57.019 58.100 0.212 0.000 1.068 121 Y CB 1.575 40.220 38.460 0.309 0.000 1.249 121 Y HN 0.367 nan 8.280 nan 0.000 0.468 122 H N 1.397 120.641 119.070 0.290 0.000 3.078 122 H HA 0.595 5.151 4.556 -0.001 0.000 0.319 122 H C -1.652 173.806 175.328 0.217 0.000 0.995 122 H CA -1.044 55.111 56.048 0.179 0.000 1.417 122 H CB 0.710 30.500 29.762 0.047 0.000 1.598 122 H HN 0.597 nan 8.280 nan 0.000 0.515 123 F N 0.411 120.340 119.950 -0.034 0.000 2.741 123 F HA 0.757 5.283 4.527 -0.000 0.000 0.313 123 F C -0.102 175.710 175.800 0.019 0.000 1.153 123 F CA -0.703 57.266 58.000 -0.051 0.000 0.931 123 F CB 0.737 39.687 39.000 -0.083 0.000 1.335 123 F HN 0.444 nan 8.300 nan 0.000 0.460 124 A N 0.821 123.631 122.820 -0.016 0.000 1.896 124 A HA 0.831 5.151 4.320 -0.001 0.000 0.213 124 A C 0.755 178.265 177.584 -0.124 0.000 1.306 124 A CA 1.037 53.004 52.037 -0.116 0.000 0.626 124 A CB -0.925 18.077 19.000 0.003 0.000 0.994 124 A HN 1.554 nan 8.150 nan 0.000 0.475 125 A N -1.670 121.235 122.820 0.141 0.000 2.435 125 A HA 0.738 5.058 4.320 -0.001 0.000 0.296 125 A C -0.356 177.461 177.584 0.388 0.000 1.147 125 A CA 0.036 52.183 52.037 0.183 0.000 0.775 125 A CB 1.366 20.412 19.000 0.078 0.000 1.340 125 A HN 1.309 nan 8.150 nan 0.000 0.427 126 S N -0.720 115.134 115.700 0.256 0.000 2.551 126 S HA 0.201 4.670 4.470 -0.001 0.000 0.325 126 S C 0.020 174.604 174.600 -0.027 0.000 0.963 126 S CA -0.412 57.881 58.200 0.155 0.000 0.876 126 S CB 0.436 63.780 63.200 0.240 0.000 1.132 126 S HN 0.666 nan 8.310 nan 0.000 0.458 127 K N 2.481 122.743 120.400 -0.229 0.000 2.281 127 K HA -0.049 4.271 4.320 -0.001 0.000 0.203 127 K C 1.967 178.324 176.600 -0.406 0.000 1.046 127 K CA 1.261 57.208 56.287 -0.567 0.000 0.938 127 K CB -0.167 31.608 32.500 -1.209 0.000 0.737 127 K HN 0.640 nan 8.250 nan 0.000 0.458 128 A N 1.154 123.879 122.820 -0.158 0.000 2.225 128 A HA -0.024 4.296 4.320 -0.001 0.000 0.215 128 A C 0.735 178.351 177.584 0.054 0.000 1.164 128 A CA 0.571 52.593 52.037 -0.024 0.000 0.710 128 A CB -0.067 18.873 19.000 -0.099 0.000 0.780 128 A HN 0.019 nan 8.150 nan 0.000 0.473 129 V N 1.310 121.234 119.914 0.017 0.000 2.350 129 V HA 0.345 4.465 4.120 -0.001 0.000 0.276 129 V C -0.131 175.932 176.094 -0.052 0.000 1.028 129 V CA -0.616 61.674 62.300 -0.017 0.000 0.860 129 V CB 1.334 33.135 31.823 -0.036 0.000 0.990 129 V HN 0.443 nan 8.190 nan 0.000 0.453 130 E N 4.044 124.208 120.200 -0.060 0.000 2.216 130 E HA 0.487 4.836 4.350 -0.001 0.000 0.260 130 E C 0.504 177.083 176.600 -0.034 0.000 0.880 130 E CA 0.118 56.492 56.400 -0.044 0.000 0.765 130 E CB 1.599 31.261 29.700 -0.064 0.000 1.174 130 E HN 0.965 nan 8.360 nan 0.000 0.417 131 G N 3.247 112.034 108.800 -0.023 0.000 2.225 131 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.264 131 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.264 131 G C 0.880 175.760 174.900 -0.034 0.000 1.060 131 G CA 0.470 45.559 45.100 -0.018 0.000 0.833 131 G HN 1.395 nan 8.290 nan 0.000 0.498 132 G N -1.413 107.355 108.800 -0.053 0.000 2.187 132 G HA2 -0.118 3.841 3.960 -0.001 0.000 0.261 132 G HA3 -0.118 3.841 3.960 -0.001 0.000 0.261 132 G C 0.272 175.110 174.900 -0.103 0.000 1.000 132 G CA 1.616 46.670 45.100 -0.075 0.000 0.718 132 G HN 1.571 nan 8.290 nan 0.000 0.519 133 K N -1.087 119.253 120.400 -0.101 0.000 2.482 133 K HA 0.740 5.060 4.320 -0.001 0.000 0.257 133 K C -0.510 176.038 176.600 -0.087 0.000 0.969 133 K CA -1.098 55.131 56.287 -0.096 0.000 0.842 133 K CB 0.940 33.431 32.500 -0.016 0.000 1.359 133 K HN -0.021 nan 8.250 nan 0.000 0.441 134 F N 2.820 122.728 119.950 -0.071 0.000 2.438 134 F HA 0.098 4.625 4.527 -0.000 0.000 0.356 134 F C 1.498 177.228 175.800 -0.116 0.000 1.099 134 F CA -0.736 57.185 58.000 -0.132 0.000 1.185 134 F CB 1.167 40.056 39.000 -0.186 0.000 1.115 134 F HN 0.245 nan 8.300 nan 0.000 0.526 135 V N 3.713 123.661 119.914 0.057 0.000 2.688 135 V HA -0.134 3.985 4.120 -0.001 0.000 0.256 135 V C 1.188 177.279 176.094 -0.005 0.000 1.084 135 V CA 1.754 63.987 62.300 -0.111 0.000 1.103 135 V CB -1.100 30.509 31.823 -0.356 0.000 0.688 135 V HN 0.970 nan 8.190 nan 0.000 0.480 136 G N -1.748 107.055 108.800 0.004 0.000 2.561 136 G HA2 0.466 4.425 3.960 -0.001 0.000 0.310 136 G HA3 0.466 4.425 3.960 -0.001 0.000 0.310 136 G C -1.747 173.084 174.900 -0.116 0.000 1.292 136 G CA -0.667 44.472 45.100 0.064 0.000 0.811 136 G HN -0.042 nan 8.290 nan 0.000 0.482 137 L N 0.612 121.627 121.223 -0.345 0.000 2.416 137 L HA 0.621 4.961 4.340 -0.001 0.000 0.272 137 L C -0.137 176.390 176.870 -0.570 0.000 1.161 137 L CA -0.102 54.358 54.840 -0.633 0.000 0.845 137 L CB 1.173 42.393 42.059 -1.399 0.000 1.119 137 L HN 0.295 nan 8.230 nan 0.000 0.464 138 V N 6.251 125.848 119.914 -0.529 0.000 2.495 138 V HA 0.540 4.660 4.120 -0.001 0.000 0.298 138 V C -0.119 175.854 176.094 -0.201 0.000 1.031 138 V CA -0.680 61.278 62.300 -0.570 0.000 0.871 138 V CB 1.671 32.836 31.823 -1.098 0.000 0.988 138 V HN 0.536 nan 8.190 nan 0.000 0.432 139 I N 2.997 123.454 120.570 -0.188 0.000 2.608 139 I HA 0.525 4.695 4.170 -0.001 0.000 0.295 139 I C -0.936 175.193 176.117 0.019 0.000 1.049 139 I CA -0.373 60.892 61.300 -0.058 0.000 1.063 139 I CB 2.218 40.154 38.000 -0.107 0.000 1.248 139 I HN 0.598 nan 8.210 nan 0.000 0.424 140 D N 4.373 124.813 120.400 0.067 0.000 2.469 140 D HA 0.264 4.904 4.640 -0.001 0.000 0.251 140 D C 0.391 176.714 176.300 0.039 0.000 1.173 140 D CA -0.165 53.896 54.000 0.101 0.000 0.882 140 D CB 1.588 42.458 40.800 0.117 0.000 1.129 140 D HN 0.326 nan 8.370 nan 0.000 0.549 141 E N 1.514 121.734 120.200 0.033 0.000 2.452 141 E HA 0.044 4.394 4.350 -0.001 0.000 0.197 141 E C 0.466 177.083 176.600 0.028 0.000 1.022 141 E CA 0.324 56.734 56.400 0.017 0.000 0.890 141 E CB 0.615 30.319 29.700 0.005 0.000 0.918 141 E HN 0.552 nan 8.360 nan 0.000 0.496 142 D N 0.236 120.665 120.400 0.048 0.000 2.327 142 D HA 0.047 4.687 4.640 -0.001 0.000 0.205 142 D C 0.876 177.204 176.300 0.046 0.000 0.989 142 D CA 0.354 54.386 54.000 0.053 0.000 0.873 142 D CB 0.448 41.297 40.800 0.082 0.000 0.955 142 D HN 0.094 nan 8.370 nan 0.000 0.515 143 N N 0.092 118.817 118.700 0.041 0.000 2.380 143 N HA 0.031 4.771 4.740 -0.001 0.000 0.227 143 N C 0.414 175.936 175.510 0.019 0.000 1.139 143 N CA 0.185 53.256 53.050 0.034 0.000 0.843 143 N CB 0.771 39.279 38.487 0.033 0.000 1.327 143 N HN 0.100 nan 8.380 nan 0.000 0.470 144 Q N 0.787 120.589 119.800 0.004 0.000 2.217 144 Q HA 0.156 4.495 4.340 -0.001 0.000 0.340 144 Q C 0.024 176.014 176.000 -0.017 0.000 0.893 144 Q CA -0.118 55.674 55.803 -0.018 0.000 1.142 144 Q CB 1.143 29.841 28.738 -0.066 0.000 1.288 144 Q HN 0.149 nan 8.270 nan 0.000 0.426 145 D N 2.021 122.418 120.400 -0.005 0.000 2.221 145 D HA -0.202 4.437 4.640 -0.001 0.000 0.204 145 D C 0.924 177.218 176.300 -0.011 0.000 0.982 145 D CA 1.380 55.375 54.000 -0.008 0.000 0.857 145 D CB 0.408 41.206 40.800 -0.003 0.000 0.934 145 D HN 0.478 nan 8.370 nan 0.000 0.475 146 D N -0.018 120.376 120.400 -0.010 0.000 2.378 146 D HA -0.121 4.519 4.640 -0.001 0.000 0.227 146 D C 1.938 178.231 176.300 -0.011 0.000 1.012 146 D CA 0.210 54.204 54.000 -0.009 0.000 0.905 146 D CB -0.157 40.638 40.800 -0.007 0.000 0.895 146 D HN 0.385 nan 8.370 nan 0.000 0.532 147 L N -0.144 121.068 121.223 -0.019 0.000 2.817 147 L HA 0.094 4.434 4.340 -0.001 0.000 0.248 147 L C 2.037 178.900 176.870 -0.012 0.000 1.133 147 L CA 0.027 54.855 54.840 -0.019 0.000 0.935 147 L CB 0.322 42.354 42.059 -0.044 0.000 1.266 147 L HN -0.139 nan 8.230 nan 0.000 0.535 148 T N -0.235 114.310 114.554 -0.016 0.000 2.595 148 T HA -0.205 4.144 4.350 -0.001 0.000 0.264 148 T C 1.354 176.051 174.700 -0.005 0.000 1.058 148 T CA 1.799 63.889 62.100 -0.017 0.000 1.166 148 T CB -0.194 68.659 68.868 -0.026 0.000 0.863 148 T HN 0.291 nan 8.240 nan 0.000 0.415 149 D N 1.199 121.598 120.400 -0.002 0.000 2.190 149 D HA -0.151 4.489 4.640 -0.001 0.000 0.200 149 D C 2.253 178.567 176.300 0.023 0.000 0.992 149 D CA 1.514 55.518 54.000 0.007 0.000 0.854 149 D CB -0.240 40.562 40.800 0.004 0.000 0.936 149 D HN 0.764 nan 8.370 nan 0.000 0.462 150 E N 0.771 120.986 120.200 0.026 0.000 2.122 150 E HA -0.051 4.298 4.350 -0.001 0.000 0.190 150 E C 2.095 178.733 176.600 0.064 0.000 0.977 150 E CA 0.157 56.581 56.400 0.041 0.000 0.820 150 E CB -0.120 29.601 29.700 0.035 0.000 0.770 150 E HN 0.072 nan 8.360 nan 0.000 0.462 151 R N 0.676 121.212 120.500 0.059 0.000 2.073 151 R HA -0.028 4.311 4.340 -0.001 0.000 0.234 151 R C 2.493 178.864 176.300 0.118 0.000 1.134 151 R CA 1.806 57.959 56.100 0.087 0.000 0.952 151 R CB -0.376 29.958 30.300 0.056 0.000 0.850 151 R HN 0.272 nan 8.270 nan 0.000 0.433 152 I N 0.499 121.113 120.570 0.074 0.000 2.208 152 I HA -0.289 3.880 4.170 -0.001 0.000 0.245 152 I C 2.583 178.807 176.117 0.178 0.000 1.097 152 I CA 1.249 62.614 61.300 0.108 0.000 1.363 152 I CB -0.459 37.566 38.000 0.043 0.000 1.051 152 I HN 0.239 nan 8.210 nan 0.000 0.413 153 A N 1.017 123.908 122.820 0.118 0.000 1.877 153 A HA -0.233 4.087 4.320 -0.001 0.000 0.216 153 A C 2.332 179.991 177.584 0.126 0.000 1.186 153 A CA 1.726 53.825 52.037 0.104 0.000 0.620 153 A CB -0.463 18.578 19.000 0.069 0.000 0.822 153 A HN 0.327 nan 8.150 nan 0.000 0.443 154 K N -2.104 118.382 120.400 0.143 0.000 2.057 154 K HA -0.190 4.130 4.320 -0.001 0.000 0.206 154 K C 1.834 178.552 176.600 0.197 0.000 1.050 154 K CA 1.466 57.840 56.287 0.146 0.000 0.935 154 K CB -0.256 32.331 32.500 0.145 0.000 0.715 154 K HN 0.683 nan 8.250 nan 0.000 0.439 155 W N 1.500 122.829 121.300 0.048 0.000 2.354 155 W HA -0.223 4.437 4.660 -0.001 0.000 0.315 155 W C 1.821 178.371 176.519 0.051 0.000 1.206 155 W CA 1.175 58.552 57.345 0.053 0.000 1.290 155 W CB -0.459 29.027 29.460 0.044 0.000 1.152 155 W HN -0.269 nan 8.180 nan 0.000 0.489 156 V N 1.009 121.066 119.914 0.237 0.000 2.324 156 V HA -0.328 3.792 4.120 -0.001 0.000 0.250 156 V C 2.439 178.518 176.094 -0.025 0.000 1.060 156 V CA 2.272 64.605 62.300 0.056 0.000 1.042 156 V CB -0.905 30.978 31.823 0.100 0.000 0.650 156 V HN 0.150 nan 8.190 nan 0.000 0.450 157 E N -0.075 120.138 120.200 0.021 0.000 2.031 157 E HA -0.279 4.071 4.350 -0.001 0.000 0.193 157 E C 2.246 178.830 176.600 -0.027 0.000 0.994 157 E CA 1.882 58.287 56.400 0.009 0.000 0.800 157 E CB -0.387 29.334 29.700 0.036 0.000 0.752 157 E HN 0.798 nan 8.360 nan 0.000 0.447 158 Q N 0.789 120.559 119.800 -0.049 0.000 2.020 158 Q HA -0.133 4.207 4.340 -0.001 0.000 0.202 158 Q C 2.055 177.971 176.000 -0.140 0.000 0.982 158 Q CA 1.998 57.754 55.803 -0.079 0.000 0.838 158 Q CB 0.082 28.777 28.738 -0.071 0.000 0.899 158 Q HN 0.122 nan 8.270 nan 0.000 0.423 159 V N 1.619 121.362 119.914 -0.284 0.000 3.129 159 V HA -0.098 4.021 4.120 -0.001 0.000 0.259 159 V C 2.446 178.524 176.094 -0.027 0.000 1.116 159 V CA 0.965 63.116 62.300 -0.248 0.000 1.127 159 V CB -0.664 30.809 31.823 -0.583 0.000 0.742 159 V HN 0.367 nan 8.190 nan 0.000 0.474 160 R N 1.869 122.342 120.500 -0.045 0.000 2.162 160 R HA -0.255 4.084 4.340 -0.001 0.000 0.245 160 R C 2.304 178.652 176.300 0.080 0.000 1.129 160 R CA 2.523 58.641 56.100 0.030 0.000 0.940 160 R CB -1.210 29.092 30.300 0.004 0.000 0.875 160 R HN 0.489 nan 8.270 nan 0.000 0.437 161 G N -0.449 108.368 108.800 0.027 0.000 2.450 161 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.220 161 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.220 161 G C 1.509 176.409 174.900 -0.001 0.000 1.130 161 G CA 1.016 46.126 45.100 0.016 0.000 0.760 161 G HN 0.447 nan 8.290 nan 0.000 0.557 162 S N -0.121 115.562 115.700 -0.029 0.000 2.447 162 S HA 0.168 4.637 4.470 -0.001 0.000 0.233 162 S C 0.353 174.785 174.600 -0.280 0.000 1.006 162 S CA 0.281 58.384 58.200 -0.162 0.000 0.957 162 S CB -0.098 62.958 63.200 -0.241 0.000 0.773 162 S HN 0.249 nan 8.310 nan 0.000 0.507 163 F N 0.837 120.762 119.950 -0.042 0.000 2.425 163 F HA 0.733 5.260 4.527 -0.000 0.000 0.331 163 F C 0.406 176.203 175.800 -0.005 0.000 1.085 163 F CA -0.512 57.479 58.000 -0.014 0.000 1.028 163 F CB 1.391 40.383 39.000 -0.013 0.000 1.177 163 F HN 0.038 nan 8.300 nan 0.000 0.487 164 A N 0.000 122.925 122.820 0.175 0.000 2.254 164 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 164 A CA 0.000 52.100 52.037 0.105 0.000 0.836 164 A CB 0.000 19.032 19.000 0.053 0.000 0.831 164 A HN 0.000 nan 8.150 nan 0.000 0.486