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 3fni_1_A DATA FIRST_RESID 2 DATA SEQUENCE KAETSIGVFY VSEYGYSDRL AQAIINGITK TGVGVDVVDL GAAVDLQELR DATA SEQUENCE ELVGRCTGLV IGXSPAASAA SIQGALSTIL GSVNEKQAVG IFETGGGDDE DATA SEQUENCE PIDPLLSKFR NLGLTTAFPA IRIKQTPTEN TYKLCEEAGT DLGQWVTRDR DATA SEQUENCE LEHH 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.611 176.600 0.019 0.000 0.988 2 K CA 0.000 56.299 56.287 0.020 0.000 0.838 2 K CB 0.000 32.510 32.500 0.017 0.000 1.064 3 A N 1.694 124.527 122.820 0.021 0.000 2.302 3 A HA 0.384 4.697 4.320 -0.011 0.000 0.285 3 A C -0.075 177.521 177.584 0.019 0.000 1.105 3 A CA -0.312 51.737 52.037 0.020 0.000 0.816 3 A CB 0.321 19.335 19.000 0.023 0.000 1.067 3 A HN 0.192 nan 8.150 nan 0.000 0.489 4 E N 0.863 121.073 120.200 0.017 0.000 2.452 4 E HA 0.088 4.431 4.350 -0.011 0.000 0.261 4 E C -0.274 176.338 176.600 0.020 0.000 0.987 4 E CA 0.419 56.829 56.400 0.017 0.000 0.926 4 E CB 0.213 29.922 29.700 0.014 0.000 0.934 4 E HN 0.583 nan 8.360 nan 0.000 0.452 5 T N 2.514 117.079 114.554 0.018 0.000 2.792 5 T HA 0.100 4.443 4.350 -0.011 0.000 0.286 5 T C 0.028 174.746 174.700 0.030 0.000 0.970 5 T CA 0.332 62.444 62.100 0.020 0.000 1.187 5 T CB 0.355 69.231 68.868 0.013 0.000 0.915 5 T HN 0.303 nan 8.240 nan 0.000 0.529 6 S N 2.714 118.438 115.700 0.040 0.000 2.651 6 S HA 0.754 5.217 4.470 -0.011 0.000 0.279 6 S C -1.427 173.214 174.600 0.069 0.000 1.148 6 S CA -0.975 57.252 58.200 0.046 0.000 0.837 6 S CB 1.354 64.574 63.200 0.033 0.000 1.138 6 S HN 0.647 nan 8.310 nan 0.000 0.478 7 I N 2.354 122.966 120.570 0.070 0.000 2.465 7 I HA 0.647 4.810 4.170 -0.011 0.000 0.291 7 I C 0.048 176.208 176.117 0.072 0.000 1.014 7 I CA -0.331 61.028 61.300 0.097 0.000 1.093 7 I CB 0.931 38.999 38.000 0.112 0.000 1.267 7 I HN 0.798 nan 8.210 nan 0.000 0.431 8 G N 6.912 115.784 108.800 0.120 0.000 2.353 8 G HA2 0.517 4.470 3.960 -0.011 0.000 0.284 8 G HA3 0.517 4.470 3.960 -0.011 0.000 0.284 8 G C -0.960 173.940 174.900 -0.000 0.000 1.172 8 G CA -0.303 44.793 45.100 -0.006 0.000 0.854 8 G HN 0.455 nan 8.290 nan 0.000 0.485 9 V N 3.097 122.853 119.914 -0.263 0.000 2.334 9 V HA 0.447 4.560 4.120 -0.011 0.000 0.281 9 V C -0.982 175.043 176.094 -0.116 0.000 1.016 9 V CA -0.594 61.722 62.300 0.027 0.000 0.832 9 V CB 0.527 32.429 31.823 0.132 0.000 0.999 9 V HN 0.549 nan 8.190 nan 0.000 0.439 10 F N 6.403 126.504 119.950 0.252 0.000 2.449 10 F HA 0.816 5.344 4.527 0.002 0.000 0.342 10 F C -0.199 175.775 175.800 0.291 0.000 1.127 10 F CA -0.925 57.193 58.000 0.197 0.000 0.975 10 F CB 1.415 40.477 39.000 0.103 0.000 1.146 10 F HN 0.607 nan 8.300 nan 0.000 0.444 11 Y N 0.183 120.620 120.300 0.229 0.000 2.750 11 Y HA 0.629 5.171 4.550 -0.014 0.000 0.335 11 Y C -2.069 173.930 175.900 0.166 0.000 1.252 11 Y CA -1.919 56.287 58.100 0.176 0.000 1.064 11 Y CB 0.838 39.450 38.460 0.253 0.000 1.321 11 Y HN 0.380 nan 8.280 nan 0.000 0.451 12 V N 3.601 123.658 119.914 0.239 0.000 2.353 12 V HA 0.492 4.606 4.120 -0.011 0.000 0.264 12 V C 0.044 176.261 176.094 0.205 0.000 1.049 12 V CA 0.140 62.515 62.300 0.125 0.000 0.896 12 V CB -0.128 31.796 31.823 0.168 0.000 1.025 12 V HN 1.138 nan 8.190 nan 0.000 0.475 13 S N 4.660 120.332 115.700 -0.046 0.000 2.568 13 S HA 0.211 4.674 4.470 -0.011 0.000 0.282 13 S C 0.625 175.330 174.600 0.175 0.000 1.338 13 S CA 0.532 58.790 58.200 0.096 0.000 1.045 13 S CB 0.539 63.718 63.200 -0.036 0.000 0.873 13 S HN 1.065 nan 8.310 nan 0.000 0.516 14 E N -1.236 119.084 120.200 0.200 0.000 3.680 14 E HA -0.305 4.038 4.350 -0.011 0.000 0.309 14 E C -0.477 176.222 176.600 0.165 0.000 0.793 14 E CA 1.419 57.901 56.400 0.135 0.000 1.083 14 E CB -1.941 27.812 29.700 0.088 0.000 1.548 14 E HN 0.869 nan 8.360 nan 0.000 0.456 15 Y N 1.321 121.682 120.300 0.100 0.000 2.383 15 Y HA 0.360 4.903 4.550 -0.013 0.000 0.344 15 Y C 1.244 177.189 175.900 0.075 0.000 0.986 15 Y CA 0.457 58.602 58.100 0.076 0.000 1.175 15 Y CB 0.641 39.161 38.460 0.099 0.000 1.152 15 Y HN 0.203 nan 8.280 nan 0.000 0.511 16 G N 4.665 113.243 108.800 -0.370 0.000 2.582 16 G HA2 -0.399 3.554 3.960 -0.011 0.000 0.288 16 G HA3 -0.399 3.554 3.960 -0.011 0.000 0.288 16 G C -0.289 174.387 174.900 -0.375 0.000 1.247 16 G CA 0.682 45.491 45.100 -0.485 0.000 0.972 16 G HN 0.767 nan 8.290 nan 0.000 0.557 17 Y N 1.691 121.943 120.300 -0.079 0.000 2.583 17 Y HA 0.366 4.908 4.550 -0.012 0.000 0.294 17 Y C 2.694 178.606 175.900 0.020 0.000 1.170 17 Y CA 0.767 58.872 58.100 0.009 0.000 1.265 17 Y CB 0.361 38.848 38.460 0.045 0.000 1.119 17 Y HN 0.355 nan 8.280 nan 0.000 0.522 18 S N 0.149 115.933 115.700 0.140 0.000 2.374 18 S HA -0.230 4.233 4.470 -0.011 0.000 0.227 18 S C 1.425 175.996 174.600 -0.047 0.000 1.037 18 S CA 1.903 60.214 58.200 0.186 0.000 1.024 18 S CB -0.166 63.277 63.200 0.405 0.000 0.861 18 S HN 0.538 nan 8.310 nan 0.000 0.456 19 D N 0.858 121.320 120.400 0.104 0.000 2.104 19 D HA -0.071 4.562 4.640 -0.011 0.000 0.194 19 D C 2.233 178.490 176.300 -0.071 0.000 0.994 19 D CA 1.137 55.189 54.000 0.087 0.000 0.830 19 D CB -0.176 40.704 40.800 0.133 0.000 0.959 19 D HN 0.337 nan 8.370 nan 0.000 0.452 20 R N -0.166 120.301 120.500 -0.055 0.000 2.090 20 R HA 0.081 4.414 4.340 -0.011 0.000 0.228 20 R C 2.478 178.638 176.300 -0.234 0.000 1.110 20 R CA 0.405 56.390 56.100 -0.191 0.000 0.973 20 R CB -0.235 29.940 30.300 -0.208 0.000 0.869 20 R HN 0.216 nan 8.270 nan 0.000 0.440 21 L N 0.254 121.402 121.223 -0.125 0.000 2.056 21 L HA -0.127 4.207 4.340 -0.011 0.000 0.207 21 L C 2.673 179.182 176.870 -0.602 0.000 1.078 21 L CA 1.288 55.956 54.840 -0.287 0.000 0.749 21 L CB -0.543 41.251 42.059 -0.441 0.000 0.901 21 L HN 0.231 nan 8.230 nan 0.000 0.433 22 A N -0.589 121.802 122.820 -0.714 0.000 1.898 22 A HA -0.256 4.057 4.320 -0.011 0.000 0.216 22 A C 2.196 179.586 177.584 -0.322 0.000 1.181 22 A CA 1.633 53.292 52.037 -0.631 0.000 0.620 22 A CB -0.484 17.983 19.000 -0.889 0.000 0.819 22 A HN 0.380 nan 8.150 nan 0.000 0.442 23 Q N 0.120 119.766 119.800 -0.256 0.000 2.124 23 Q HA -0.065 4.268 4.340 -0.011 0.000 0.202 23 Q C 2.008 177.906 176.000 -0.170 0.000 0.977 23 Q CA 2.191 57.896 55.803 -0.163 0.000 0.850 23 Q CB -0.635 28.014 28.738 -0.149 0.000 0.901 23 Q HN 0.556 nan 8.270 nan 0.000 0.429 24 A N 0.098 122.790 122.820 -0.213 0.000 1.873 24 A HA -0.125 4.188 4.320 -0.011 0.000 0.215 24 A C 2.141 179.633 177.584 -0.152 0.000 1.186 24 A CA 1.501 53.437 52.037 -0.169 0.000 0.616 24 A CB -0.741 18.186 19.000 -0.122 0.000 0.823 24 A HN 0.464 nan 8.150 nan 0.000 0.442 25 I N -0.233 120.217 120.570 -0.199 0.000 2.179 25 I HA -0.271 3.892 4.170 -0.011 0.000 0.242 25 I C 2.299 178.358 176.117 -0.095 0.000 1.088 25 I CA 1.389 62.582 61.300 -0.179 0.000 1.357 25 I CB -0.407 37.468 38.000 -0.210 0.000 1.051 25 I HN 0.296 nan 8.210 nan 0.000 0.409 26 I N 0.916 121.436 120.570 -0.083 0.000 2.208 26 I HA -0.323 3.840 4.170 -0.011 0.000 0.245 26 I C 2.074 178.169 176.117 -0.036 0.000 1.097 26 I CA 1.826 63.105 61.300 -0.036 0.000 1.363 26 I CB -0.653 37.331 38.000 -0.027 0.000 1.051 26 I HN 0.331 nan 8.210 nan 0.000 0.413 27 N N 0.530 119.196 118.700 -0.057 0.000 2.149 27 N HA -0.145 4.588 4.740 -0.011 0.000 0.188 27 N C 1.965 177.453 175.510 -0.038 0.000 1.019 27 N CA 1.084 54.105 53.050 -0.049 0.000 0.857 27 N CB -0.273 38.175 38.487 -0.065 0.000 0.997 27 N HN 0.424 nan 8.380 nan 0.000 0.426 28 G N 1.023 109.795 108.800 -0.048 0.000 2.403 28 G HA2 -0.129 3.824 3.960 -0.011 0.000 0.216 28 G HA3 -0.129 3.824 3.960 -0.011 0.000 0.216 28 G C 1.475 176.370 174.900 -0.009 0.000 1.154 28 G CA 0.256 45.335 45.100 -0.036 0.000 0.784 28 G HN 0.184 nan 8.290 nan 0.000 0.538 29 I N 0.879 121.450 120.570 0.001 0.000 2.202 29 I HA -0.150 4.013 4.170 -0.011 0.000 0.242 29 I C 2.954 179.085 176.117 0.022 0.000 1.091 29 I CA 1.356 62.673 61.300 0.029 0.000 1.368 29 I CB -0.537 37.488 38.000 0.041 0.000 1.058 29 I HN 0.068 nan 8.210 nan 0.000 0.410 30 T N 0.872 115.430 114.554 0.008 0.000 2.737 30 T HA -0.222 4.121 4.350 -0.011 0.000 0.269 30 T C 1.835 176.538 174.700 0.005 0.000 1.040 30 T CA 1.341 63.444 62.100 0.005 0.000 1.142 30 T CB -0.232 68.633 68.868 -0.005 0.000 0.861 30 T HN 0.322 nan 8.240 nan 0.000 0.456 31 K N 0.793 121.195 120.400 0.002 0.000 2.152 31 K HA -0.108 4.205 4.320 -0.011 0.000 0.206 31 K C 2.485 179.091 176.600 0.010 0.000 1.048 31 K CA 1.681 57.970 56.287 0.003 0.000 0.933 31 K CB -0.341 32.158 32.500 -0.000 0.000 0.721 31 K HN 0.532 nan 8.250 nan 0.000 0.447 32 T N -2.815 111.750 114.554 0.019 0.000 3.148 32 T HA 0.140 4.483 4.350 -0.011 0.000 0.253 32 T C 1.319 176.032 174.700 0.022 0.000 1.134 32 T CA 0.505 62.620 62.100 0.025 0.000 1.051 32 T CB 0.227 69.119 68.868 0.040 0.000 0.959 32 T HN 0.362 nan 8.240 nan 0.000 0.525 33 G N 0.606 109.417 108.800 0.018 0.000 2.162 33 G HA2 -0.236 3.717 3.960 -0.011 0.000 0.260 33 G HA3 -0.236 3.717 3.960 -0.011 0.000 0.260 33 G C 0.062 174.974 174.900 0.020 0.000 0.976 33 G CA 0.081 45.190 45.100 0.015 0.000 0.655 33 G HN 0.704 nan 8.290 nan 0.000 0.533 34 V N 0.984 120.915 119.914 0.028 0.000 2.546 34 V HA 0.653 4.766 4.120 -0.011 0.000 0.284 34 V C 1.482 177.595 176.094 0.032 0.000 1.050 34 V CA 0.094 62.414 62.300 0.035 0.000 0.981 34 V CB 1.324 33.179 31.823 0.054 0.000 0.990 34 V HN 0.639 nan 8.190 nan 0.000 0.474 35 G N 2.673 111.490 108.800 0.029 0.000 2.651 35 G HA2 0.469 4.422 3.960 -0.011 0.000 0.260 35 G HA3 0.469 4.422 3.960 -0.011 0.000 0.260 35 G C -0.757 174.158 174.900 0.026 0.000 1.216 35 G CA -0.150 44.964 45.100 0.023 0.000 0.913 35 G HN 0.816 nan 8.290 nan 0.000 0.535 36 V N -0.257 119.666 119.914 0.015 0.000 2.969 36 V HA 0.535 4.648 4.120 -0.011 0.000 0.304 36 V C -1.850 174.234 176.094 -0.016 0.000 1.192 36 V CA -0.880 61.424 62.300 0.008 0.000 0.962 36 V CB 2.574 34.406 31.823 0.014 0.000 1.045 36 V HN 0.796 nan 8.190 nan 0.000 0.428 37 D N 3.864 124.233 120.400 -0.052 0.000 2.492 37 D HA 0.597 5.230 4.640 -0.011 0.000 0.248 37 D C -0.826 175.365 176.300 -0.183 0.000 1.101 37 D CA -0.166 53.777 54.000 -0.095 0.000 0.840 37 D CB 2.218 42.963 40.800 -0.092 0.000 1.209 37 D HN 0.442 nan 8.370 nan 0.000 0.524 38 V N 2.608 122.444 119.914 -0.131 0.000 2.427 38 V HA 0.537 4.650 4.120 -0.011 0.000 0.286 38 V C -0.098 175.880 176.094 -0.194 0.000 1.034 38 V CA -0.669 61.549 62.300 -0.137 0.000 0.893 38 V CB 1.601 33.420 31.823 -0.008 0.000 0.982 38 V HN 0.307 nan 8.190 nan 0.000 0.452 39 V N 3.175 122.925 119.914 -0.275 0.000 2.531 39 V HA 0.371 4.484 4.120 -0.011 0.000 0.301 39 V C -0.638 175.358 176.094 -0.164 0.000 1.034 39 V CA -0.661 61.528 62.300 -0.184 0.000 0.865 39 V CB 2.067 33.805 31.823 -0.141 0.000 0.995 39 V HN 0.958 nan 8.190 nan 0.000 0.424 40 D N 3.563 123.871 120.400 -0.154 0.000 2.316 40 D HA 0.301 4.934 4.640 -0.011 0.000 0.245 40 D C 0.894 177.155 176.300 -0.065 0.000 1.171 40 D CA -0.087 53.797 54.000 -0.193 0.000 0.856 40 D CB 1.328 42.030 40.800 -0.163 0.000 1.090 40 D HN 0.439 nan 8.370 nan 0.000 0.476 41 L N 3.136 124.338 121.223 -0.034 0.000 2.376 41 L HA 0.096 4.429 4.340 -0.011 0.000 0.219 41 L C 2.187 179.058 176.870 0.001 0.000 1.133 41 L CA 0.832 55.688 54.840 0.028 0.000 0.816 41 L CB -0.033 42.064 42.059 0.063 0.000 0.933 41 L HN 0.584 nan 8.230 nan 0.000 0.449 42 G N -0.211 108.576 108.800 -0.021 0.000 2.453 42 G HA2 0.110 4.063 3.960 -0.011 0.000 0.215 42 G HA3 0.110 4.063 3.960 -0.011 0.000 0.215 42 G C 0.733 175.622 174.900 -0.019 0.000 1.147 42 G CA 0.434 45.521 45.100 -0.021 0.000 0.802 42 G HN 0.347 nan 8.290 nan 0.000 0.535 43 A N 0.529 123.335 122.820 -0.023 0.000 2.328 43 A HA 0.732 5.046 4.320 -0.011 0.000 0.284 43 A C 0.714 178.293 177.584 -0.007 0.000 1.160 43 A CA 0.147 52.174 52.037 -0.017 0.000 0.818 43 A CB 0.460 19.446 19.000 -0.024 0.000 1.087 43 A HN 0.989 nan 8.150 nan 0.000 0.504 44 A N 1.737 124.554 122.820 -0.005 0.000 2.565 44 A HA 0.452 4.765 4.320 -0.011 0.000 0.237 44 A C 0.455 178.043 177.584 0.007 0.000 1.053 44 A CA 0.693 52.731 52.037 0.001 0.000 0.755 44 A CB -0.534 18.466 19.000 -0.001 0.000 0.980 44 A HN 2.131 nan 8.150 nan 0.000 0.506 45 V N 0.135 120.057 119.914 0.014 0.000 2.962 45 V HA 0.535 4.648 4.120 -0.011 0.000 0.313 45 V C -0.273 175.835 176.094 0.023 0.000 1.099 45 V CA -1.133 61.181 62.300 0.023 0.000 0.971 45 V CB 1.955 33.803 31.823 0.042 0.000 1.028 45 V HN 0.813 nan 8.190 nan 0.000 0.430 46 D N 2.317 122.731 120.400 0.024 0.000 2.346 46 D HA 0.212 4.845 4.640 -0.011 0.000 0.260 46 D C 1.259 177.575 176.300 0.028 0.000 1.252 46 D CA 0.127 54.140 54.000 0.022 0.000 0.895 46 D CB 1.241 42.053 40.800 0.020 0.000 1.097 46 D HN 0.656 nan 8.370 nan 0.000 0.489 47 L N 3.024 124.261 121.223 0.022 0.000 2.081 47 L HA -0.252 4.081 4.340 -0.011 0.000 0.212 47 L C 2.309 179.195 176.870 0.026 0.000 1.080 47 L CA 1.094 55.948 54.840 0.022 0.000 0.754 47 L CB -0.380 41.687 42.059 0.012 0.000 0.893 47 L HN 0.424 nan 8.230 nan 0.000 0.433 48 Q N 0.629 120.443 119.800 0.023 0.000 2.123 48 Q HA -0.193 4.140 4.340 -0.011 0.000 0.199 48 Q C 2.021 178.041 176.000 0.032 0.000 0.966 48 Q CA 1.751 57.568 55.803 0.024 0.000 0.845 48 Q CB 0.005 28.755 28.738 0.019 0.000 0.907 48 Q HN 0.687 nan 8.270 nan 0.000 0.439 49 E N -0.826 119.395 120.200 0.035 0.000 2.216 49 E HA -0.140 4.203 4.350 -0.011 0.000 0.192 49 E C 1.740 178.377 176.600 0.061 0.000 0.988 49 E CA 0.725 57.149 56.400 0.042 0.000 0.834 49 E CB -0.337 29.384 29.700 0.035 0.000 0.772 49 E HN 0.329 nan 8.360 nan 0.000 0.479 50 L N 1.463 122.727 121.223 0.068 0.000 2.109 50 L HA -0.012 4.321 4.340 -0.011 0.000 0.207 50 L C 2.276 179.205 176.870 0.098 0.000 1.086 50 L CA 1.515 56.418 54.840 0.104 0.000 0.760 50 L CB -0.220 41.895 42.059 0.094 0.000 0.910 50 L HN -0.015 nan 8.230 nan 0.000 0.437 51 R N -0.469 120.068 120.500 0.062 0.000 2.092 51 R HA -0.098 4.235 4.340 -0.011 0.000 0.231 51 R C 2.097 178.434 176.300 0.060 0.000 1.119 51 R CA 1.472 57.601 56.100 0.050 0.000 0.970 51 R CB -0.286 30.034 30.300 0.032 0.000 0.864 51 R HN 0.525 nan 8.270 nan 0.000 0.440 52 E N 0.662 120.898 120.200 0.060 0.000 2.106 52 E HA -0.183 4.161 4.350 -0.011 0.000 0.192 52 E C 1.936 178.581 176.600 0.075 0.000 0.984 52 E CA 0.811 57.245 56.400 0.058 0.000 0.806 52 E CB -0.050 29.679 29.700 0.047 0.000 0.750 52 E HN 0.084 nan 8.360 nan 0.000 0.458 53 L N 0.797 122.079 121.223 0.098 0.000 2.005 53 L HA -0.132 4.201 4.340 -0.011 0.000 0.207 53 L C 2.212 179.183 176.870 0.169 0.000 1.072 53 L CA 1.491 56.406 54.840 0.125 0.000 0.744 53 L CB -0.679 41.468 42.059 0.148 0.000 0.895 53 L HN -0.092 nan 8.230 nan 0.000 0.433 54 V N 0.724 120.758 119.914 0.199 0.000 2.392 54 V HA -0.234 3.879 4.120 -0.011 0.000 0.249 54 V C 2.688 178.853 176.094 0.119 0.000 1.059 54 V CA 1.787 64.198 62.300 0.184 0.000 1.051 54 V CB -1.743 30.130 31.823 0.084 0.000 0.658 54 V HN 0.665 nan 8.190 nan 0.000 0.455 55 G N 1.042 109.896 108.800 0.090 0.000 2.450 55 G HA2 -0.270 3.683 3.960 -0.011 0.000 0.220 55 G HA3 -0.270 3.683 3.960 -0.011 0.000 0.220 55 G C 1.458 176.398 174.900 0.068 0.000 1.130 55 G CA 0.902 46.044 45.100 0.069 0.000 0.760 55 G HN 0.678 nan 8.290 nan 0.000 0.557 56 R N -1.049 119.495 120.500 0.073 0.000 2.388 56 R HA 0.357 4.691 4.340 -0.011 0.000 0.247 56 R C -0.250 176.091 176.300 0.069 0.000 0.931 56 R CA -0.356 55.781 56.100 0.061 0.000 1.082 56 R CB -0.620 29.711 30.300 0.051 0.000 1.135 56 R HN 0.126 nan 8.270 nan 0.000 0.525 57 C N 1.201 120.558 119.300 0.095 0.000 2.330 57 C HA 0.325 4.778 4.460 -0.011 0.000 0.344 57 C C 1.451 176.505 174.990 0.106 0.000 1.273 57 C CA -0.453 58.630 59.018 0.110 0.000 1.879 57 C CB 1.566 29.405 27.740 0.165 0.000 2.376 57 C HN 0.508 nan 8.230 nan 0.000 0.534 58 T N 1.228 115.847 114.554 0.109 0.000 3.035 58 T HA 0.158 4.501 4.350 -0.011 0.000 0.259 58 T C 0.906 175.745 174.700 0.231 0.000 1.078 58 T CA 0.801 62.987 62.100 0.144 0.000 1.132 58 T CB 0.148 69.079 68.868 0.105 0.000 0.900 58 T HN 0.886 nan 8.240 nan 0.000 0.480 59 G N 0.339 109.248 108.800 0.181 0.000 2.533 59 G HA2 0.718 4.671 3.960 -0.011 0.000 0.304 59 G HA3 0.718 4.671 3.960 -0.011 0.000 0.304 59 G C -1.719 173.241 174.900 0.099 0.000 1.263 59 G CA -0.706 44.473 45.100 0.133 0.000 0.964 59 G HN 0.270 nan 8.290 nan 0.000 0.479 60 L N 0.074 121.308 121.223 0.019 0.000 2.422 60 L HA 0.668 5.002 4.340 -0.011 0.000 0.264 60 L C -0.899 175.992 176.870 0.034 0.000 0.984 60 L CA -1.102 53.780 54.840 0.071 0.000 0.819 60 L CB 2.672 44.700 42.059 -0.052 0.000 1.330 60 L HN 0.283 nan 8.230 nan 0.000 0.410 61 V N 3.729 123.765 119.914 0.203 0.000 2.569 61 V HA 0.523 4.637 4.120 -0.011 0.000 0.301 61 V C -0.631 175.644 176.094 0.303 0.000 1.044 61 V CA -0.422 62.025 62.300 0.244 0.000 0.874 61 V CB 2.259 34.290 31.823 0.346 0.000 1.002 61 V HN 0.408 nan 8.190 nan 0.000 0.424 62 I N 3.535 124.186 120.570 0.134 0.000 2.474 62 I HA 0.740 4.903 4.170 -0.011 0.000 0.294 62 I C 0.697 176.620 176.117 -0.323 0.000 1.005 62 I CA -0.127 61.197 61.300 0.039 0.000 1.113 62 I CB 1.704 39.686 38.000 -0.029 0.000 1.289 62 I HN 0.709 nan 8.210 nan 0.000 0.436 66 P HA 0.292 nan 4.420 nan 0.000 0.271 66 P C -0.141 177.055 177.300 -0.174 0.000 1.216 66 P CA -0.165 62.664 63.100 -0.452 0.000 0.771 66 P CB 0.429 31.710 31.700 -0.698 0.000 0.864 67 A N 3.299 126.071 122.820 -0.079 0.000 2.248 67 A HA 0.054 4.367 4.320 -0.011 0.000 0.210 67 A C 1.780 179.332 177.584 -0.052 0.000 1.174 67 A CA 1.518 53.530 52.037 -0.042 0.000 0.750 67 A CB -1.074 17.921 19.000 -0.008 0.000 0.780 67 A HN 0.544 nan 8.150 nan 0.000 0.478 68 A N -1.229 121.542 122.820 -0.081 0.000 2.147 68 A HA 0.264 4.577 4.320 -0.011 0.000 0.211 68 A C 1.634 179.174 177.584 -0.073 0.000 1.160 68 A CA 1.007 53.003 52.037 -0.067 0.000 0.781 68 A CB 0.042 19.002 19.000 -0.066 0.000 0.842 68 A HN 0.309 nan 8.150 nan 0.000 0.475 69 S N -0.048 115.592 115.700 -0.099 0.000 2.574 69 S HA 0.449 4.912 4.470 -0.011 0.000 0.242 69 S C 1.608 176.169 174.600 -0.064 0.000 0.982 69 S CA 0.256 58.406 58.200 -0.083 0.000 0.977 69 S CB 0.361 63.496 63.200 -0.108 0.000 0.814 69 S HN 0.665 nan 8.310 nan 0.000 0.464 70 A N 2.597 125.384 122.820 -0.055 0.000 1.859 70 A HA -0.124 4.189 4.320 -0.011 0.000 0.218 70 A C 2.414 179.977 177.584 -0.035 0.000 1.209 70 A CA 2.050 54.062 52.037 -0.042 0.000 0.639 70 A CB -1.431 17.549 19.000 -0.034 0.000 0.835 70 A HN 0.617 nan 8.150 nan 0.000 0.450 71 A N -0.060 122.741 122.820 -0.031 0.000 1.884 71 A HA -0.231 4.082 4.320 -0.011 0.000 0.219 71 A C 2.553 180.122 177.584 -0.025 0.000 1.197 71 A CA 3.362 55.383 52.037 -0.026 0.000 0.637 71 A CB -1.255 17.731 19.000 -0.023 0.000 0.827 71 A HN 1.249 nan 8.150 nan 0.000 0.450 72 S N -1.078 114.606 115.700 -0.028 0.000 2.406 72 S HA -0.016 4.447 4.470 -0.011 0.000 0.228 72 S C 1.803 176.389 174.600 -0.023 0.000 1.020 72 S CA 1.223 59.408 58.200 -0.024 0.000 0.965 72 S CB -0.401 62.783 63.200 -0.026 0.000 0.798 72 S HN 0.393 nan 8.310 nan 0.000 0.488 73 I N 1.691 122.243 120.570 -0.029 0.000 2.480 73 I HA 0.028 4.191 4.170 -0.011 0.000 0.251 73 I C 2.522 178.627 176.117 -0.020 0.000 1.124 73 I CA 0.885 62.171 61.300 -0.023 0.000 1.444 73 I CB -0.260 37.721 38.000 -0.032 0.000 1.098 73 I HN 0.195 nan 8.210 nan 0.000 0.428 74 Q N 0.112 119.897 119.800 -0.026 0.000 2.248 74 Q HA -0.193 4.140 4.340 -0.011 0.000 0.208 74 Q C 2.155 178.138 176.000 -0.028 0.000 0.984 74 Q CA 1.529 57.314 55.803 -0.029 0.000 0.875 74 Q CB -0.521 28.198 28.738 -0.032 0.000 0.910 74 Q HN 0.691 nan 8.270 nan 0.000 0.433 75 G N 0.431 109.219 108.800 -0.021 0.000 2.433 75 G HA2 -0.272 3.681 3.960 -0.011 0.000 0.216 75 G HA3 -0.272 3.681 3.960 -0.011 0.000 0.216 75 G C 1.428 176.319 174.900 -0.015 0.000 1.186 75 G CA 0.848 45.938 45.100 -0.017 0.000 0.779 75 G HN 0.455 nan 8.290 nan 0.000 0.543 76 A N 0.129 122.944 122.820 -0.007 0.000 1.898 76 A HA 0.122 4.435 4.320 -0.011 0.000 0.216 76 A C 2.363 179.935 177.584 -0.021 0.000 1.181 76 A CA 1.607 53.645 52.037 0.002 0.000 0.620 76 A CB -0.468 18.548 19.000 0.026 0.000 0.819 76 A HN 0.373 nan 8.150 nan 0.000 0.442 77 L N 0.144 121.351 121.223 -0.026 0.000 2.012 77 L HA -0.127 4.206 4.340 -0.011 0.000 0.210 77 L C 2.596 179.425 176.870 -0.069 0.000 1.073 77 L CA 2.554 57.367 54.840 -0.044 0.000 0.748 77 L CB -0.771 41.267 42.059 -0.036 0.000 0.891 77 L HN 0.314 nan 8.230 nan 0.000 0.431 78 S N -1.316 114.346 115.700 -0.062 0.000 2.382 78 S HA -0.181 4.283 4.470 -0.011 0.000 0.228 78 S C 1.762 176.323 174.600 -0.065 0.000 1.027 78 S CA 1.638 59.795 58.200 -0.071 0.000 0.991 78 S CB -0.511 62.657 63.200 -0.054 0.000 0.823 78 S HN 0.604 nan 8.310 nan 0.000 0.469 79 T N 2.443 116.968 114.554 -0.048 0.000 2.821 79 T HA 0.066 4.409 4.350 -0.011 0.000 0.267 79 T C 1.719 176.390 174.700 -0.049 0.000 1.046 79 T CA 0.944 63.022 62.100 -0.036 0.000 1.139 79 T CB -0.335 68.523 68.868 -0.017 0.000 0.871 79 T HN 0.338 nan 8.240 nan 0.000 0.454 80 I N 0.682 121.205 120.570 -0.078 0.000 2.252 80 I HA -0.082 4.081 4.170 -0.011 0.000 0.245 80 I C 2.179 178.263 176.117 -0.055 0.000 1.102 80 I CA 1.088 62.322 61.300 -0.110 0.000 1.385 80 I CB -0.375 37.494 38.000 -0.218 0.000 1.064 80 I HN 0.185 nan 8.210 nan 0.000 0.414 81 L N 0.354 121.519 121.223 -0.097 0.000 2.191 81 L HA -0.115 4.218 4.340 -0.011 0.000 0.212 81 L C 2.287 179.097 176.870 -0.100 0.000 1.103 81 L CA 1.324 56.063 54.840 -0.167 0.000 0.769 81 L CB -0.677 41.227 42.059 -0.258 0.000 0.908 81 L HN 0.323 nan 8.230 nan 0.000 0.438 82 G N -2.331 106.429 108.800 -0.066 0.000 3.088 82 G HA2 -0.012 3.941 3.960 -0.011 0.000 0.217 82 G HA3 -0.012 3.941 3.960 -0.011 0.000 0.217 82 G C 1.323 176.213 174.900 -0.017 0.000 1.159 82 G CA 0.150 45.225 45.100 -0.041 0.000 0.760 82 G HN 0.257 nan 8.290 nan 0.000 0.550 83 S N -0.322 115.372 115.700 -0.010 0.000 2.523 83 S HA 0.273 4.736 4.470 -0.011 0.000 0.217 83 S C 0.772 175.388 174.600 0.026 0.000 0.996 83 S CA -0.317 57.888 58.200 0.009 0.000 0.921 83 S CB 0.897 64.102 63.200 0.009 0.000 0.829 83 S HN 0.074 nan 8.310 nan 0.000 0.495 84 V N 3.802 123.737 119.914 0.035 0.000 3.083 84 V HA 0.381 4.494 4.120 -0.011 0.000 0.306 84 V C -0.019 176.111 176.094 0.060 0.000 1.077 84 V CA -0.666 61.673 62.300 0.065 0.000 1.073 84 V CB 1.319 33.224 31.823 0.137 0.000 1.081 84 V HN 0.664 nan 8.190 nan 0.000 0.474 85 N N -0.370 118.371 118.700 0.068 0.000 2.321 85 N HA 0.302 5.035 4.740 -0.011 0.000 0.290 85 N C 0.387 175.940 175.510 0.071 0.000 1.212 85 N CA -0.551 52.536 53.050 0.062 0.000 0.767 85 N CB 1.241 39.763 38.487 0.059 0.000 1.494 85 N HN 0.695 nan 8.380 nan 0.000 0.479 86 E N -0.035 120.204 120.200 0.065 0.000 2.331 86 E HA -0.172 4.171 4.350 -0.011 0.000 0.199 86 E C 0.539 177.193 176.600 0.090 0.000 1.008 86 E CA 0.798 57.239 56.400 0.068 0.000 0.843 86 E CB -0.112 29.622 29.700 0.056 0.000 0.761 86 E HN 0.443 nan 8.360 nan 0.000 0.507 87 K N 1.143 121.606 120.400 0.104 0.000 2.487 87 K HA 0.007 4.321 4.320 -0.011 0.000 0.192 87 K C 0.896 177.633 176.600 0.229 0.000 1.027 87 K CA 0.397 56.772 56.287 0.146 0.000 1.054 87 K CB 0.043 32.610 32.500 0.112 0.000 0.824 87 K HN 0.541 nan 8.250 nan 0.000 0.510 88 Q N -0.338 119.563 119.800 0.169 0.000 2.194 88 Q HA 0.663 4.996 4.340 -0.011 0.000 0.245 88 Q C -0.838 175.139 176.000 -0.039 0.000 0.993 88 Q CA -0.880 55.032 55.803 0.182 0.000 0.930 88 Q CB 1.503 30.304 28.738 0.105 0.000 1.238 88 Q HN -0.085 nan 8.270 nan 0.000 0.486 89 A N 0.532 123.172 122.820 -0.301 0.000 2.355 89 A HA 0.715 5.028 4.320 -0.011 0.000 0.324 89 A C -1.272 176.034 177.584 -0.464 0.000 1.117 89 A CA -0.745 50.891 52.037 -0.669 0.000 0.785 89 A CB 2.118 20.186 19.000 -1.554 0.000 1.254 89 A HN 0.485 nan 8.150 nan 0.000 0.453 90 V N 0.953 120.556 119.914 -0.517 0.000 2.808 90 V HA 0.808 4.922 4.120 -0.011 0.000 0.308 90 V C 0.085 175.790 176.094 -0.648 0.000 1.099 90 V CA 0.410 62.383 62.300 -0.545 0.000 0.920 90 V CB 2.087 33.461 31.823 -0.750 0.000 1.014 90 V HN 1.516 nan 8.190 nan 0.000 0.425 91 G N 5.571 113.974 108.800 -0.661 0.000 2.482 91 G HA2 0.789 4.742 3.960 -0.011 0.000 0.317 91 G HA3 0.789 4.742 3.960 -0.011 0.000 0.317 91 G C -1.453 173.299 174.900 -0.247 0.000 1.241 91 G CA -0.640 43.878 45.100 -0.969 0.000 0.967 91 G HN 0.744 nan 8.290 nan 0.000 0.482 92 I N 0.748 121.298 120.570 -0.033 0.000 2.582 92 I HA 0.497 4.660 4.170 -0.011 0.000 0.292 92 I C -0.953 175.322 176.117 0.263 0.000 1.066 92 I CA -0.891 60.457 61.300 0.080 0.000 1.053 92 I CB 2.304 40.293 38.000 -0.018 0.000 1.241 92 I HN 0.564 nan 8.210 nan 0.000 0.421 93 F N 2.375 122.413 119.950 0.147 0.000 2.577 93 F HA 0.689 5.210 4.527 -0.009 0.000 0.318 93 F C -0.338 175.515 175.800 0.089 0.000 1.065 93 F CA -0.872 57.194 58.000 0.110 0.000 0.929 93 F CB 0.908 39.953 39.000 0.075 0.000 1.237 93 F HN 0.337 nan 8.300 nan 0.000 0.468 94 E N 0.359 120.717 120.200 0.264 0.000 2.314 94 E HA 0.232 4.575 4.350 -0.011 0.000 0.262 94 E C 0.318 177.083 176.600 0.275 0.000 1.093 94 E CA 0.181 56.681 56.400 0.168 0.000 0.908 94 E CB 1.550 31.322 29.700 0.120 0.000 1.091 94 E HN 0.867 nan 8.360 nan 0.000 0.425 95 T N -2.189 112.456 114.554 0.150 0.000 3.015 95 T HA 0.205 4.548 4.350 -0.011 0.000 0.250 95 T C 1.337 176.077 174.700 0.066 0.000 1.057 95 T CA 0.356 62.514 62.100 0.097 0.000 1.066 95 T CB 0.248 68.985 68.868 -0.218 0.000 0.959 95 T HN 0.753 nan 8.240 nan 0.000 0.488 96 G N 0.583 109.417 108.800 0.056 0.000 2.143 96 G HA2 -0.160 3.793 3.960 -0.011 0.000 0.248 96 G HA3 -0.160 3.793 3.960 -0.011 0.000 0.248 96 G C 0.934 175.869 174.900 0.059 0.000 0.991 96 G CA 0.142 45.308 45.100 0.110 0.000 0.689 96 G HN 0.978 nan 8.290 nan 0.000 0.522 97 G N -0.787 107.931 108.800 -0.136 0.000 2.683 97 G HA2 0.486 4.439 3.960 -0.011 0.000 0.213 97 G HA3 0.486 4.439 3.960 -0.011 0.000 0.213 97 G C 1.709 176.651 174.900 0.070 0.000 1.142 97 G CA 1.711 46.694 45.100 -0.196 0.000 0.793 97 G HN 2.002 nan 8.290 nan 0.000 0.534 98 G N -0.140 108.725 108.800 0.108 0.000 2.176 98 G HA2 -0.243 3.711 3.960 -0.011 0.000 0.232 98 G HA3 -0.243 3.711 3.960 -0.011 0.000 0.232 98 G C 0.579 175.570 174.900 0.152 0.000 0.986 98 G CA 0.625 45.797 45.100 0.121 0.000 0.643 98 G HN 0.463 nan 8.290 nan 0.000 0.522 99 D N 0.644 121.194 120.400 0.251 0.000 2.540 99 D HA 0.242 4.875 4.640 -0.011 0.000 0.229 99 D C 0.128 176.546 176.300 0.197 0.000 1.250 99 D CA -0.304 53.808 54.000 0.186 0.000 0.817 99 D CB 0.117 40.994 40.800 0.129 0.000 1.060 99 D HN 0.252 nan 8.370 nan 0.000 0.508 100 D N 1.340 121.900 120.400 0.266 0.000 2.548 100 D HA -0.008 4.626 4.640 -0.011 0.000 0.231 100 D C 0.432 176.799 176.300 0.112 0.000 1.142 100 D CA 0.629 54.762 54.000 0.222 0.000 0.866 100 D CB 0.663 41.568 40.800 0.173 0.000 1.190 100 D HN 0.098 nan 8.370 nan 0.000 0.469 101 E N 1.592 121.843 120.200 0.083 0.000 2.373 101 E HA 0.257 4.600 4.350 -0.011 0.000 0.263 101 E C -2.358 174.268 176.600 0.043 0.000 1.073 101 E CA -1.593 54.832 56.400 0.042 0.000 0.894 101 E CB 0.468 30.181 29.700 0.022 0.000 1.008 101 E HN 0.111 nan 8.360 nan 0.000 0.420 102 P HA -0.010 nan 4.420 nan 0.000 0.258 102 P C 0.306 177.623 177.300 0.027 0.000 1.187 102 P CA 0.393 63.508 63.100 0.027 0.000 0.767 102 P CB 0.336 32.045 31.700 0.015 0.000 0.770 103 I N 2.909 123.500 120.570 0.035 0.000 2.202 103 I HA -0.227 3.936 4.170 -0.011 0.000 0.242 103 I C 1.272 177.410 176.117 0.036 0.000 1.091 103 I CA 1.509 62.832 61.300 0.038 0.000 1.368 103 I CB 0.032 38.059 38.000 0.045 0.000 1.058 103 I HN 0.244 nan 8.210 nan 0.000 0.410 104 D N 1.270 121.688 120.400 0.029 0.000 2.133 104 D HA -0.188 4.445 4.640 -0.011 0.000 0.192 104 D C -0.391 175.919 176.300 0.016 0.000 1.001 104 D CA 1.894 55.908 54.000 0.023 0.000 0.844 104 D CB -1.837 38.973 40.800 0.017 0.000 0.944 104 D HN 0.362 nan 8.370 nan 0.000 0.447 105 P HA -0.122 nan 4.420 nan 0.000 0.216 105 P C 1.720 179.008 177.300 -0.020 0.000 1.150 105 P CA 0.667 63.761 63.100 -0.010 0.000 0.843 105 P CB -0.001 31.690 31.700 -0.014 0.000 0.787 106 L N -1.592 119.632 121.223 0.002 0.000 2.109 106 L HA -0.056 4.277 4.340 -0.011 0.000 0.207 106 L C 2.043 178.974 176.870 0.101 0.000 1.086 106 L CA 1.528 56.375 54.840 0.011 0.000 0.760 106 L CB -1.373 40.725 42.059 0.066 0.000 0.910 106 L HN -0.146 nan 8.230 nan 0.000 0.437 107 L N -0.798 120.487 121.223 0.105 0.000 2.042 107 L HA -0.199 4.134 4.340 -0.011 0.000 0.210 107 L C 2.570 179.495 176.870 0.091 0.000 1.076 107 L CA 1.924 56.834 54.840 0.117 0.000 0.749 107 L CB -1.003 41.087 42.059 0.053 0.000 0.893 107 L HN 0.273 nan 8.230 nan 0.000 0.432 108 S N -1.145 114.574 115.700 0.033 0.000 2.402 108 S HA -0.133 4.330 4.470 -0.011 0.000 0.229 108 S C 1.864 176.448 174.600 -0.026 0.000 1.021 108 S CA 0.811 59.013 58.200 0.005 0.000 0.974 108 S CB -0.114 63.080 63.200 -0.010 0.000 0.800 108 S HN 0.416 nan 8.310 nan 0.000 0.484 109 K N 0.249 120.599 120.400 -0.083 0.000 2.097 109 K HA -0.011 4.302 4.320 -0.011 0.000 0.205 109 K C 1.524 177.988 176.600 -0.226 0.000 1.050 109 K CA 1.146 57.314 56.287 -0.198 0.000 0.938 109 K CB -0.240 32.060 32.500 -0.333 0.000 0.718 109 K HN 0.305 nan 8.250 nan 0.000 0.442 110 F N 0.948 120.861 119.950 -0.062 0.000 2.206 110 F HA -0.026 4.487 4.527 -0.022 0.000 0.298 110 F C 2.537 178.298 175.800 -0.065 0.000 1.090 110 F CA 0.943 58.900 58.000 -0.071 0.000 1.323 110 F CB -0.233 38.712 39.000 -0.093 0.000 1.028 110 F HN -0.063 nan 8.300 nan 0.000 0.492 111 R N 0.494 121.065 120.500 0.119 0.000 2.096 111 R HA -0.199 4.135 4.340 -0.011 0.000 0.235 111 R C 1.940 178.254 176.300 0.023 0.000 1.127 111 R CA 1.734 57.862 56.100 0.048 0.000 0.968 111 R CB -0.449 29.864 30.300 0.023 0.000 0.861 111 R HN 0.187 nan 8.270 nan 0.000 0.440 112 N N 0.111 118.812 118.700 0.003 0.000 2.309 112 N HA -0.076 4.657 4.740 -0.011 0.000 0.182 112 N C 1.325 176.829 175.510 -0.009 0.000 1.018 112 N CA 0.862 53.904 53.050 -0.013 0.000 0.876 112 N CB 0.039 38.505 38.487 -0.035 0.000 0.972 112 N HN 0.250 nan 8.380 nan 0.000 0.434 113 L N -1.505 119.716 121.223 -0.004 0.000 2.599 113 L HA 0.217 4.550 4.340 -0.011 0.000 0.230 113 L C 1.433 178.321 176.870 0.030 0.000 1.141 113 L CA 0.563 55.406 54.840 0.005 0.000 0.877 113 L CB -0.202 41.858 42.059 0.003 0.000 1.009 113 L HN 0.397 nan 8.230 nan 0.000 0.447 114 G N -0.442 108.377 108.800 0.033 0.000 2.232 114 G HA2 -0.251 3.702 3.960 -0.011 0.000 0.226 114 G HA3 -0.251 3.702 3.960 -0.011 0.000 0.226 114 G C 0.172 175.094 174.900 0.037 0.000 0.996 114 G CA -0.359 44.761 45.100 0.034 0.000 0.626 114 G HN 0.108 nan 8.290 nan 0.000 0.509 115 L N 2.075 123.326 121.223 0.046 0.000 2.492 115 L HA 0.486 4.819 4.340 -0.011 0.000 0.280 115 L C 1.542 178.381 176.870 -0.052 0.000 1.240 115 L CA 1.294 56.138 54.840 0.006 0.000 0.831 115 L CB 0.345 42.408 42.059 0.008 0.000 1.100 115 L HN 0.491 nan 8.230 nan 0.000 0.505 116 T N -2.666 111.803 114.554 -0.142 0.000 2.867 116 T HA 0.492 4.835 4.350 -0.011 0.000 0.282 116 T C 0.079 174.583 174.700 -0.326 0.000 1.000 116 T CA -0.643 61.337 62.100 -0.200 0.000 1.042 116 T CB 1.038 69.777 68.868 -0.216 0.000 0.973 116 T HN 0.723 nan 8.240 nan 0.000 0.465 117 T N 0.682 115.074 114.554 -0.268 0.000 2.752 117 T HA 0.467 4.811 4.350 -0.011 0.000 0.295 117 T C 1.600 176.036 174.700 -0.441 0.000 0.923 117 T CA -0.404 61.501 62.100 -0.326 0.000 1.112 117 T CB 0.613 69.358 68.868 -0.206 0.000 0.884 117 T HN 0.889 nan 8.240 nan 0.000 0.525 118 A N 4.056 126.493 122.820 -0.637 0.000 1.902 118 A HA 0.345 4.658 4.320 -0.011 0.000 0.217 118 A C 0.649 178.003 177.584 -0.384 0.000 1.181 118 A CA 0.759 52.399 52.037 -0.663 0.000 0.623 118 A CB -0.729 17.781 19.000 -0.816 0.000 0.818 118 A HN 1.115 nan 8.150 nan 0.000 0.443 119 F N -5.371 114.509 119.950 -0.117 0.000 2.807 119 F HA 0.612 5.140 4.527 0.002 0.000 0.316 119 F C -3.356 172.417 175.800 -0.045 0.000 1.162 119 F CA -2.757 55.204 58.000 -0.064 0.000 0.910 119 F CB 0.153 39.129 39.000 -0.041 0.000 1.314 119 F HN -0.317 nan 8.300 nan 0.000 0.454 120 P HA 0.257 nan 4.420 nan 0.000 0.264 120 P C -0.473 176.977 177.300 0.250 0.000 1.193 120 P CA 0.056 63.250 63.100 0.157 0.000 0.763 120 P CB 0.565 32.331 31.700 0.110 0.000 0.810 121 A N 4.757 127.666 122.820 0.147 0.000 2.561 121 A HA 0.038 4.351 4.320 -0.011 0.000 0.251 121 A C 0.641 178.335 177.584 0.183 0.000 1.062 121 A CA -0.125 52.017 52.037 0.175 0.000 0.761 121 A CB -0.838 18.216 19.000 0.090 0.000 0.986 121 A HN 0.763 nan 8.150 nan 0.000 0.510 122 I N 2.805 123.519 120.570 0.239 0.000 2.452 122 I HA 0.394 4.557 4.170 -0.011 0.000 0.287 122 I C 0.106 176.298 176.117 0.125 0.000 1.079 122 I CA -0.217 61.167 61.300 0.139 0.000 1.387 122 I CB 0.331 38.385 38.000 0.090 0.000 1.404 122 I HN 0.667 nan 8.210 nan 0.000 0.522 123 R N 6.480 127.020 120.500 0.066 0.000 2.532 123 R HA 0.662 4.995 4.340 -0.011 0.000 0.295 123 R C -1.266 175.045 176.300 0.017 0.000 0.968 123 R CA -0.854 55.278 56.100 0.053 0.000 0.916 123 R CB 2.049 32.372 30.300 0.039 0.000 1.124 123 R HN 0.589 nan 8.270 nan 0.000 0.463 124 I N 2.857 123.440 120.570 0.022 0.000 2.420 124 I HA 0.214 4.378 4.170 -0.011 0.000 0.282 124 I C 0.224 176.338 176.117 -0.005 0.000 1.019 124 I CA -0.215 61.077 61.300 -0.015 0.000 1.130 124 I CB 1.698 39.691 38.000 -0.011 0.000 1.262 124 I HN 0.543 nan 8.210 nan 0.000 0.454 125 K N 3.186 123.572 120.400 -0.022 0.000 2.335 125 K HA 0.292 4.605 4.320 -0.011 0.000 0.195 125 K C 0.182 176.771 176.600 -0.019 0.000 1.058 125 K CA 0.376 56.658 56.287 -0.010 0.000 0.988 125 K CB 0.324 32.817 32.500 -0.011 0.000 0.880 125 K HN 0.498 nan 8.250 nan 0.000 0.513 126 Q N -0.012 119.758 119.800 -0.050 0.000 2.445 126 Q HA 0.331 4.664 4.340 -0.011 0.000 0.281 126 Q C -0.862 175.065 176.000 -0.122 0.000 1.101 126 Q CA -0.877 54.888 55.803 -0.064 0.000 0.833 126 Q CB 1.816 30.512 28.738 -0.070 0.000 1.416 126 Q HN -0.102 nan 8.270 nan 0.000 0.451 127 T N 3.469 117.947 114.554 -0.127 0.000 2.871 127 T HA 0.074 4.417 4.350 -0.011 0.000 0.296 127 T C -2.282 172.181 174.700 -0.394 0.000 0.998 127 T CA -0.622 61.322 62.100 -0.260 0.000 1.162 127 T CB -0.235 68.544 68.868 -0.149 0.000 0.947 127 T HN 0.251 nan 8.240 nan 0.000 0.536 128 P HA 0.098 nan 4.420 nan 0.000 0.264 128 P C 0.236 177.190 177.300 -0.576 0.000 1.183 128 P CA -0.075 62.604 63.100 -0.701 0.000 0.763 128 P CB 0.357 31.467 31.700 -0.983 0.000 0.807 129 T N -1.277 112.973 114.554 -0.507 0.000 2.841 129 T HA 0.311 4.654 4.350 -0.011 0.000 0.276 129 T C 0.933 175.464 174.700 -0.281 0.000 1.003 129 T CA -0.616 61.309 62.100 -0.292 0.000 0.995 129 T CB 1.000 69.754 68.868 -0.191 0.000 1.260 129 T HN 0.152 nan 8.240 nan 0.000 0.581 130 E N 0.296 120.448 120.200 -0.080 0.000 2.347 130 E HA -0.032 4.311 4.350 -0.011 0.000 0.196 130 E C 1.673 178.247 176.600 -0.043 0.000 1.008 130 E CA 0.747 57.160 56.400 0.022 0.000 0.852 130 E CB -0.445 29.276 29.700 0.035 0.000 0.783 130 E HN 0.656 nan 8.360 nan 0.000 0.505 131 N N -0.271 118.368 118.700 -0.102 0.000 2.354 131 N HA -0.061 4.673 4.740 -0.011 0.000 0.179 131 N C 1.562 176.986 175.510 -0.144 0.000 1.021 131 N CA 1.063 54.054 53.050 -0.099 0.000 0.887 131 N CB 0.136 38.567 38.487 -0.093 0.000 0.974 131 N HN 0.006 nan 8.380 nan 0.000 0.437 132 T N 0.146 114.550 114.554 -0.250 0.000 2.701 132 T HA -0.096 4.247 4.350 -0.011 0.000 0.263 132 T C 1.266 175.788 174.700 -0.298 0.000 1.040 132 T CA 1.089 62.983 62.100 -0.343 0.000 1.147 132 T CB -0.325 68.196 68.868 -0.578 0.000 0.865 132 T HN 0.239 nan 8.240 nan 0.000 0.426 133 Y N 1.436 121.650 120.300 -0.143 0.000 2.352 133 Y HA 0.115 4.658 4.550 -0.012 0.000 0.292 133 Y C 2.366 178.182 175.900 -0.139 0.000 1.136 133 Y CA 0.147 58.156 58.100 -0.152 0.000 1.227 133 Y CB -0.315 38.065 38.460 -0.133 0.000 0.991 133 Y HN 0.128 nan 8.280 nan 0.000 0.545 134 K N 0.098 120.509 120.400 0.017 0.000 2.155 134 K HA -0.133 4.180 4.320 -0.011 0.000 0.203 134 K C 1.980 178.542 176.600 -0.064 0.000 1.052 134 K CA 0.715 56.989 56.287 -0.023 0.000 0.948 134 K CB -0.265 32.218 32.500 -0.028 0.000 0.728 134 K HN 0.276 nan 8.250 nan 0.000 0.448 135 L N 1.098 122.266 121.223 -0.091 0.000 2.044 135 L HA -0.145 4.188 4.340 -0.011 0.000 0.205 135 L C 2.065 178.829 176.870 -0.176 0.000 1.075 135 L CA 1.597 56.365 54.840 -0.121 0.000 0.747 135 L CB -0.606 41.378 42.059 -0.125 0.000 0.903 135 L HN 0.219 nan 8.230 nan 0.000 0.435 136 C N -0.195 118.995 119.300 -0.182 0.000 2.425 136 C HA -0.138 4.315 4.460 -0.011 0.000 0.277 136 C C 2.717 177.566 174.990 -0.236 0.000 1.280 136 C CA 0.912 59.775 59.018 -0.259 0.000 1.744 136 C CB -1.011 26.603 27.740 -0.211 0.000 1.989 136 C HN 0.631 nan 8.230 nan 0.000 0.491 137 E N 1.277 121.391 120.200 -0.144 0.000 2.077 137 E HA -0.223 4.120 4.350 -0.011 0.000 0.193 137 E C 2.020 178.554 176.600 -0.111 0.000 0.989 137 E CA 1.570 57.903 56.400 -0.111 0.000 0.800 137 E CB -0.277 29.382 29.700 -0.070 0.000 0.746 137 E HN 0.587 nan 8.360 nan 0.000 0.452 138 E N 0.353 120.484 120.200 -0.114 0.000 2.152 138 E HA -0.030 4.313 4.350 -0.011 0.000 0.192 138 E C 1.695 178.223 176.600 -0.120 0.000 0.983 138 E CA 1.271 57.617 56.400 -0.090 0.000 0.818 138 E CB -0.313 29.344 29.700 -0.071 0.000 0.758 138 E HN 0.285 nan 8.360 nan 0.000 0.467 139 A N -0.067 122.600 122.820 -0.256 0.000 1.968 139 A HA 0.047 4.361 4.320 -0.011 0.000 0.217 139 A C 2.390 179.808 177.584 -0.277 0.000 1.169 139 A CA 1.461 53.233 52.037 -0.443 0.000 0.638 139 A CB -1.033 17.264 19.000 -1.171 0.000 0.812 139 A HN 0.379 nan 8.150 nan 0.000 0.446 140 G N -1.016 107.650 108.800 -0.223 0.000 2.402 140 G HA2 -0.125 3.828 3.960 -0.011 0.000 0.216 140 G HA3 -0.125 3.828 3.960 -0.011 0.000 0.216 140 G C 1.563 176.475 174.900 0.018 0.000 1.162 140 G CA 1.607 46.669 45.100 -0.064 0.000 0.777 140 G HN 0.410 nan 8.290 nan 0.000 0.539 141 T N 1.032 115.583 114.554 -0.005 0.000 2.708 141 T HA -0.076 4.267 4.350 -0.011 0.000 0.266 141 T C 2.045 176.789 174.700 0.074 0.000 1.037 141 T CA 1.513 63.630 62.100 0.028 0.000 1.146 141 T CB -0.323 68.550 68.868 0.008 0.000 0.865 141 T HN 0.164 nan 8.240 nan 0.000 0.435 142 D N 0.879 121.327 120.400 0.081 0.000 2.116 142 D HA -0.075 4.558 4.640 -0.011 0.000 0.193 142 D C 1.944 178.368 176.300 0.206 0.000 0.998 142 D CA 0.652 54.734 54.000 0.136 0.000 0.836 142 D CB -0.477 40.407 40.800 0.141 0.000 0.951 142 D HN 0.158 nan 8.370 nan 0.000 0.449 143 L N 0.449 121.812 121.223 0.232 0.000 2.056 143 L HA 0.060 4.393 4.340 -0.011 0.000 0.207 143 L C 2.175 179.204 176.870 0.266 0.000 1.078 143 L CA 2.000 56.990 54.840 0.250 0.000 0.749 143 L CB -0.957 41.260 42.059 0.263 0.000 0.901 143 L HN 0.080 nan 8.230 nan 0.000 0.433 144 G N -1.389 107.522 108.800 0.185 0.000 2.422 144 G HA2 -0.268 3.686 3.960 -0.011 0.000 0.218 144 G HA3 -0.268 3.686 3.960 -0.011 0.000 0.218 144 G C 1.444 176.429 174.900 0.143 0.000 1.146 144 G CA 0.773 45.960 45.100 0.146 0.000 0.769 144 G HN 0.552 nan 8.290 nan 0.000 0.547 145 Q N -1.284 118.604 119.800 0.148 0.000 2.123 145 Q HA -0.100 4.233 4.340 -0.011 0.000 0.199 145 Q C 2.205 178.292 176.000 0.145 0.000 0.966 145 Q CA 1.076 56.950 55.803 0.118 0.000 0.845 145 Q CB -0.211 28.591 28.738 0.107 0.000 0.907 145 Q HN 0.685 nan 8.270 nan 0.000 0.439 146 W N 0.863 122.182 121.300 0.033 0.000 2.355 146 W HA -0.210 4.444 4.660 -0.011 0.000 0.309 146 W C 1.883 178.412 176.519 0.017 0.000 1.206 146 W CA 1.313 58.673 57.345 0.025 0.000 1.284 146 W CB -0.213 29.264 29.460 0.028 0.000 1.145 146 W HN -0.176 nan 8.180 nan 0.000 0.502 147 V N 0.629 120.713 119.914 0.284 0.000 2.287 147 V HA -0.380 3.733 4.120 -0.011 0.000 0.248 147 V C 2.243 178.282 176.094 -0.091 0.000 1.053 147 V CA 2.542 64.895 62.300 0.089 0.000 1.027 147 V CB -1.480 30.459 31.823 0.192 0.000 0.646 147 V HN 0.252 nan 8.190 nan 0.000 0.447 148 T N -0.487 114.049 114.554 -0.030 0.000 2.684 148 T HA -0.220 4.124 4.350 -0.011 0.000 0.267 148 T C 2.053 176.688 174.700 -0.109 0.000 1.036 148 T CA 1.551 63.622 62.100 -0.048 0.000 1.148 148 T CB -0.283 68.580 68.868 -0.009 0.000 0.863 148 T HN 0.387 nan 8.240 nan 0.000 0.436 149 R N 0.553 120.962 120.500 -0.152 0.000 2.152 149 R HA -0.087 4.246 4.340 -0.011 0.000 0.232 149 R C 2.272 178.398 176.300 -0.290 0.000 1.117 149 R CA 1.493 57.478 56.100 -0.191 0.000 0.981 149 R CB -0.262 29.926 30.300 -0.187 0.000 0.870 149 R HN 0.491 nan 8.270 nan 0.000 0.451 150 D N 0.031 120.152 120.400 -0.465 0.000 2.149 150 D HA -0.126 4.507 4.640 -0.011 0.000 0.201 150 D C 2.020 178.159 176.300 -0.268 0.000 0.972 150 D CA 0.839 54.532 54.000 -0.512 0.000 0.835 150 D CB 0.235 40.522 40.800 -0.855 0.000 0.966 150 D HN -0.074 nan 8.370 nan 0.000 0.476 151 R N -0.238 120.138 120.500 -0.206 0.000 2.075 151 R HA 0.070 4.403 4.340 -0.011 0.000 0.232 151 R C 2.205 178.488 176.300 -0.028 0.000 1.126 151 R CA 0.950 56.983 56.100 -0.111 0.000 0.963 151 R CB -0.255 30.000 30.300 -0.074 0.000 0.858 151 R HN 0.249 nan 8.270 nan 0.000 0.435 152 L N -0.149 121.044 121.223 -0.049 0.000 2.217 152 L HA -0.029 4.304 4.340 -0.011 0.000 0.211 152 L C 2.020 178.875 176.870 -0.026 0.000 1.107 152 L CA 1.129 55.958 54.840 -0.019 0.000 0.783 152 L CB -0.363 41.677 42.059 -0.031 0.000 0.919 152 L HN 0.320 nan 8.230 nan 0.000 0.442 153 E N -0.970 119.192 120.200 -0.064 0.000 2.494 153 E HA -0.159 4.184 4.350 -0.011 0.000 0.193 153 E C 1.581 178.142 176.600 -0.065 0.000 1.074 153 E CA 0.069 56.425 56.400 -0.072 0.000 0.867 153 E CB 0.258 29.892 29.700 -0.111 0.000 0.924 153 E HN 0.448 nan 8.360 nan 0.000 0.502 154 H N -0.729 118.222 119.070 -0.198 0.000 2.418 154 H HA 0.178 4.726 4.556 -0.013 0.000 0.300 154 H C 0.249 175.229 175.328 -0.579 0.000 1.041 154 H CA 0.992 56.826 56.048 -0.357 0.000 1.364 154 H CB 0.494 30.073 29.762 -0.306 0.000 1.439 154 H HN 0.077 nan 8.280 nan 0.000 0.540 155 H N 0.000 119.091 119.070 0.036 0.000 2.539 155 H HA 0.000 4.550 4.556 -0.010 0.000 0.296 155 H CA 0.000 56.040 56.048 -0.013 0.000 1.023 155 H CB 0.000 29.767 29.762 0.009 0.000 1.292 155 H HN 0.000 nan 8.280 nan 0.000 0.496