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 3ohy_1_H DATA FIRST_RESID 1 DATA SEQUENCE MLTDPIADML TRIRNATRVY KESTDVPASR FKEEILRILA REGFIKGYER DATA SEQUENCE VDVDGKPYLR VYLKYGPRRQ GPDPRPEQVI HHIRRISKPG RRVYVGVKEI DATA SEQUENCE PRVRRGLGIA ILSTSKGVLT DREARKLGVG GELICEVW 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.291 176.300 -0.014 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 L N 2.061 123.274 121.223 -0.017 0.000 1.299 2 L HA -0.206 4.134 4.340 -0.000 0.000 0.392 2 L C 0.832 177.690 176.870 -0.020 0.000 1.003 2 L CA 0.737 55.564 54.840 -0.022 0.000 1.227 2 L CB -0.985 41.057 42.059 -0.028 0.000 0.619 2 L HN 0.620 nan 8.230 nan 0.000 0.333 3 T N -1.964 112.578 114.554 -0.020 0.000 3.044 3 T HA 0.046 4.396 4.350 -0.000 0.000 0.237 3 T C 0.375 175.065 174.700 -0.017 0.000 1.001 3 T CA 0.702 62.791 62.100 -0.018 0.000 1.160 3 T CB 0.144 69.002 68.868 -0.018 0.000 0.889 3 T HN 0.621 nan 8.240 nan 0.000 0.442 4 D N 2.875 123.265 120.400 -0.017 0.000 2.472 4 D HA 0.392 5.032 4.640 -0.000 0.000 0.234 4 D C -2.065 174.227 176.300 -0.013 0.000 1.088 4 D CA -2.680 51.314 54.000 -0.009 0.000 0.882 4 D CB 1.653 42.449 40.800 -0.007 0.000 1.037 4 D HN -0.054 nan 8.370 nan 0.000 0.520 5 P HA -0.087 nan 4.420 nan 0.000 0.221 5 P C 0.997 178.279 177.300 -0.030 0.000 1.145 5 P CA 0.602 63.686 63.100 -0.027 0.000 0.795 5 P CB 0.318 32.006 31.700 -0.021 0.000 0.775 6 I N 0.169 120.739 120.570 0.000 0.000 2.141 6 I HA -0.147 4.023 4.170 -0.000 0.000 0.236 6 I C 2.506 178.594 176.117 -0.049 0.000 1.071 6 I CA 1.521 62.813 61.300 -0.014 0.000 1.345 6 I CB -1.669 36.361 38.000 0.049 0.000 1.066 6 I HN -0.152 nan 8.210 nan 0.000 0.406 7 A N 0.243 123.041 122.820 -0.036 0.000 1.958 7 A HA -0.372 3.948 4.320 -0.000 0.000 0.221 7 A C 1.971 179.515 177.584 -0.068 0.000 1.178 7 A CA 2.585 54.588 52.037 -0.056 0.000 0.642 7 A CB -1.264 17.709 19.000 -0.044 0.000 0.816 7 A HN 0.566 nan 8.150 nan 0.000 0.453 8 D N -1.032 119.334 120.400 -0.058 0.000 2.137 8 D HA -0.274 4.366 4.640 -0.000 0.000 0.193 8 D C 1.986 178.238 176.300 -0.080 0.000 0.993 8 D CA 2.260 56.222 54.000 -0.064 0.000 0.846 8 D CB -0.300 40.465 40.800 -0.058 0.000 0.990 8 D HN 0.406 nan 8.370 nan 0.000 0.448 9 M N -0.148 119.399 119.600 -0.089 0.000 2.513 9 M HA -0.310 4.170 4.480 -0.000 0.000 0.256 9 M C 2.037 178.269 176.300 -0.114 0.000 1.061 9 M CA 2.184 57.420 55.300 -0.107 0.000 1.065 9 M CB -0.481 32.046 32.600 -0.122 0.000 1.279 9 M HN 0.268 nan 8.290 nan 0.000 0.453 10 L N -1.009 120.141 121.223 -0.122 0.000 2.043 10 L HA -0.232 4.108 4.340 -0.000 0.000 0.212 10 L C 2.402 179.188 176.870 -0.139 0.000 1.075 10 L CA 2.233 56.986 54.840 -0.145 0.000 0.752 10 L CB -1.807 40.159 42.059 -0.155 0.000 0.891 10 L HN 0.492 nan 8.230 nan 0.000 0.432 11 T N -0.671 113.813 114.554 -0.116 0.000 2.746 11 T HA -0.132 4.218 4.350 -0.000 0.000 0.267 11 T C 2.056 176.700 174.700 -0.093 0.000 1.039 11 T CA 0.894 62.930 62.100 -0.106 0.000 1.142 11 T CB -0.167 68.650 68.868 -0.084 0.000 0.866 11 T HN 0.257 nan 8.240 nan 0.000 0.444 12 R N 0.526 120.976 120.500 -0.083 0.000 2.119 12 R HA -0.082 4.258 4.340 -0.000 0.000 0.246 12 R C 2.378 178.634 176.300 -0.073 0.000 1.146 12 R CA 1.352 57.411 56.100 -0.067 0.000 0.962 12 R CB -0.780 29.482 30.300 -0.064 0.000 0.863 12 R HN 0.453 nan 8.270 nan 0.000 0.442 13 I N -0.138 120.375 120.570 -0.095 0.000 2.233 13 I HA -0.216 3.954 4.170 -0.000 0.000 0.243 13 I C 2.838 178.885 176.117 -0.117 0.000 1.093 13 I CA 0.916 62.154 61.300 -0.104 0.000 1.380 13 I CB -0.321 37.601 38.000 -0.130 0.000 1.067 13 I HN 0.104 nan 8.210 nan 0.000 0.413 14 R N 1.050 121.467 120.500 -0.138 0.000 2.091 14 R HA -0.189 4.151 4.340 -0.000 0.000 0.238 14 R C 2.057 178.285 176.300 -0.120 0.000 1.136 14 R CA 1.733 57.743 56.100 -0.150 0.000 0.959 14 R CB -0.149 30.052 30.300 -0.166 0.000 0.856 14 R HN 0.382 nan 8.270 nan 0.000 0.437 15 N N 0.233 118.875 118.700 -0.097 0.000 2.216 15 N HA -0.086 4.654 4.740 -0.000 0.000 0.183 15 N C 1.559 177.026 175.510 -0.072 0.000 1.017 15 N CA 1.173 54.175 53.050 -0.081 0.000 0.861 15 N CB -0.237 38.212 38.487 -0.063 0.000 0.986 15 N HN 0.268 nan 8.380 nan 0.000 0.428 16 A N 1.040 123.827 122.820 -0.055 0.000 1.851 16 A HA -0.203 4.116 4.320 -0.000 0.000 0.216 16 A C 2.459 180.048 177.584 0.008 0.000 1.195 16 A CA 2.812 54.840 52.037 -0.014 0.000 0.622 16 A CB -1.489 17.512 19.000 0.000 0.000 0.831 16 A HN 0.495 nan 8.150 nan 0.000 0.444 17 T N -2.568 111.981 114.554 -0.008 0.000 2.759 17 T HA -0.230 4.120 4.350 -0.000 0.000 0.269 17 T C 1.926 176.497 174.700 -0.214 0.000 1.042 17 T CA 1.699 63.829 62.100 0.050 0.000 1.140 17 T CB -0.394 68.413 68.868 -0.102 0.000 0.864 17 T HN 0.285 nan 8.240 nan 0.000 0.455 18 R N 1.186 121.543 120.500 -0.239 0.000 2.154 18 R HA -0.052 4.288 4.340 -0.000 0.000 0.248 18 R C 2.455 178.436 176.300 -0.533 0.000 1.155 18 R CA 1.566 57.471 56.100 -0.325 0.000 0.979 18 R CB -1.050 29.145 30.300 -0.174 0.000 0.869 18 R HN 0.693 nan 8.270 nan 0.000 0.452 19 V N -4.535 115.127 119.914 -0.420 0.000 3.528 19 V HA 0.305 4.425 4.120 -0.000 0.000 0.294 19 V C -0.718 175.257 176.094 -0.200 0.000 1.404 19 V CA -0.834 61.279 62.300 -0.312 0.000 1.065 19 V CB -0.827 30.940 31.823 -0.092 0.000 0.904 19 V HN 0.310 nan 8.190 nan 0.000 0.435 20 Y N -0.871 119.465 120.300 0.062 0.000 2.535 20 Y HA -0.033 4.517 4.550 -0.000 0.000 0.023 20 Y C -0.076 175.762 175.900 -0.105 0.000 1.731 20 Y CA 0.999 59.028 58.100 -0.118 0.000 1.399 20 Y CB -1.128 37.038 38.460 -0.489 0.000 2.046 20 Y HN 0.605 nan 8.280 nan 0.000 0.258 21 K N 1.401 121.867 120.400 0.111 0.000 2.600 21 K HA 0.338 4.658 4.320 -0.000 0.000 0.262 21 K C 0.423 177.129 176.600 0.177 0.000 0.935 21 K CA -0.297 56.060 56.287 0.116 0.000 0.866 21 K CB 1.676 34.241 32.500 0.109 0.000 1.354 21 K HN 0.561 nan 8.250 nan 0.000 0.419 22 E N 1.236 121.507 120.200 0.119 0.000 2.072 22 E HA -0.210 4.140 4.350 -0.000 0.000 0.218 22 E C 0.105 176.817 176.600 0.186 0.000 1.051 22 E CA 2.517 59.015 56.400 0.164 0.000 0.880 22 E CB 0.058 29.837 29.700 0.133 0.000 0.783 22 E HN 0.563 nan 8.360 nan 0.000 0.473 23 S N -3.181 112.565 115.700 0.077 0.000 2.705 23 S HA 0.705 5.175 4.470 -0.000 0.000 0.280 23 S C -0.697 173.882 174.600 -0.035 0.000 1.174 23 S CA -0.586 57.587 58.200 -0.045 0.000 0.823 23 S CB 2.132 65.135 63.200 -0.330 0.000 1.162 23 S HN 0.058 nan 8.310 nan 0.000 0.487 24 T N 0.974 115.486 114.554 -0.071 0.000 2.923 24 T HA 0.585 4.935 4.350 -0.000 0.000 0.311 24 T C -2.252 172.424 174.700 -0.040 0.000 1.183 24 T CA -0.530 61.549 62.100 -0.036 0.000 1.020 24 T CB 1.598 70.454 68.868 -0.021 0.000 1.165 24 T HN 0.654 nan 8.240 nan 0.000 0.482 25 D N 2.007 122.423 120.400 0.026 0.000 2.462 25 D HA 0.347 4.987 4.640 -0.000 0.000 0.249 25 D C 0.021 176.395 176.300 0.123 0.000 1.117 25 D CA -0.286 53.780 54.000 0.110 0.000 0.900 25 D CB 1.158 42.087 40.800 0.215 0.000 1.039 25 D HN 0.291 nan 8.370 nan 0.000 0.516 26 V N 2.717 122.609 119.914 -0.036 0.000 2.763 26 V HA 0.195 4.315 4.120 -0.000 0.000 0.306 26 V C -2.265 173.591 176.094 -0.396 0.000 1.059 26 V CA -1.249 60.949 62.300 -0.170 0.000 1.138 26 V CB 0.898 32.625 31.823 -0.160 0.000 0.940 26 V HN 0.283 nan 8.190 nan 0.000 0.489 27 P HA 0.189 nan 4.420 nan 0.000 0.266 27 P C -0.547 176.506 177.300 -0.411 0.000 1.195 27 P CA 0.261 62.744 63.100 -1.028 0.000 0.768 27 P CB 0.432 31.658 31.700 -0.790 0.000 0.838 28 A N 2.578 125.246 122.820 -0.253 0.000 2.466 28 A HA 0.453 4.773 4.320 -0.000 0.000 0.238 28 A C 0.385 177.920 177.584 -0.081 0.000 1.074 28 A CA 0.718 52.695 52.037 -0.100 0.000 0.774 28 A CB -0.291 18.704 19.000 -0.007 0.000 1.015 28 A HN 0.486 nan 8.150 nan 0.000 0.498 29 S N -0.226 115.443 115.700 -0.053 0.000 2.579 29 S HA 0.278 4.748 4.470 -0.000 0.000 0.290 29 S C 0.387 174.994 174.600 0.012 0.000 1.123 29 S CA -0.501 57.692 58.200 -0.011 0.000 0.894 29 S CB 0.966 64.166 63.200 0.000 0.000 1.095 29 S HN 0.836 nan 8.310 nan 0.000 0.450 30 R N 2.023 122.552 120.500 0.049 0.000 2.341 30 R HA -0.004 4.336 4.340 -0.000 0.000 0.213 30 R C 0.900 177.275 176.300 0.125 0.000 1.082 30 R CA 1.283 57.423 56.100 0.067 0.000 1.017 30 R CB -0.201 30.139 30.300 0.066 0.000 0.860 30 R HN 0.660 nan 8.270 nan 0.000 0.473 31 F N -0.017 119.905 119.950 -0.047 0.000 2.602 31 F HA 0.213 4.740 4.527 -0.000 0.000 0.284 31 F C 1.430 177.186 175.800 -0.073 0.000 1.111 31 F CA 0.489 58.460 58.000 -0.048 0.000 1.405 31 F CB 0.345 39.321 39.000 -0.040 0.000 1.121 31 F HN -0.206 nan 8.300 nan 0.000 0.603 32 K N 0.360 120.694 120.400 -0.109 0.000 2.103 32 K HA -0.085 4.235 4.320 -0.000 0.000 0.204 32 K C 1.828 178.247 176.600 -0.303 0.000 1.052 32 K CA 1.454 57.602 56.287 -0.231 0.000 0.945 32 K CB -0.114 32.295 32.500 -0.150 0.000 0.722 32 K HN 0.297 nan 8.250 nan 0.000 0.443 33 E N 0.945 120.992 120.200 -0.254 0.000 2.023 33 E HA -0.205 4.145 4.350 -0.000 0.000 0.196 33 E C 1.898 178.331 176.600 -0.279 0.000 1.003 33 E CA 1.008 57.201 56.400 -0.345 0.000 0.809 33 E CB 0.015 29.630 29.700 -0.142 0.000 0.755 33 E HN 0.177 nan 8.360 nan 0.000 0.449 34 E N 0.775 120.872 120.200 -0.172 0.000 2.119 34 E HA -0.259 4.091 4.350 -0.000 0.000 0.221 34 E C 2.174 178.636 176.600 -0.230 0.000 1.062 34 E CA 1.367 57.674 56.400 -0.156 0.000 0.894 34 E CB -0.619 28.992 29.700 -0.148 0.000 0.785 34 E HN 0.350 nan 8.360 nan 0.000 0.472 35 I N 0.642 120.978 120.570 -0.391 0.000 2.151 35 I HA -0.303 3.866 4.170 -0.000 0.000 0.243 35 I C 2.670 178.651 176.117 -0.227 0.000 1.080 35 I CA 1.032 62.122 61.300 -0.350 0.000 1.339 35 I CB -0.398 37.334 38.000 -0.448 0.000 1.039 35 I HN 0.068 nan 8.210 nan 0.000 0.409 36 L N 0.315 121.371 121.223 -0.277 0.000 2.083 36 L HA -0.221 4.119 4.340 -0.000 0.000 0.209 36 L C 2.818 179.647 176.870 -0.068 0.000 1.083 36 L CA 1.226 55.918 54.840 -0.246 0.000 0.752 36 L CB -0.575 41.156 42.059 -0.546 0.000 0.899 36 L HN 0.256 nan 8.230 nan 0.000 0.433 37 R N 0.753 121.230 120.500 -0.038 0.000 2.139 37 R HA -0.192 4.148 4.340 -0.000 0.000 0.243 37 R C 2.013 178.377 176.300 0.107 0.000 1.145 37 R CA 1.512 57.702 56.100 0.150 0.000 0.976 37 R CB -0.207 30.166 30.300 0.120 0.000 0.866 37 R HN 0.408 nan 8.270 nan 0.000 0.449 38 I N 0.485 121.083 120.570 0.048 0.000 3.226 38 I HA -0.158 4.012 4.170 -0.000 0.000 0.277 38 I C 1.513 177.705 176.117 0.125 0.000 1.243 38 I CA -0.071 61.270 61.300 0.068 0.000 1.459 38 I CB -0.008 38.012 38.000 0.033 0.000 1.093 38 I HN 0.137 nan 8.210 nan 0.000 0.453 39 L N 1.133 122.427 121.223 0.118 0.000 2.005 39 L HA -0.091 4.249 4.340 -0.000 0.000 0.207 39 L C 2.862 179.877 176.870 0.241 0.000 1.072 39 L CA 2.226 57.199 54.840 0.221 0.000 0.744 39 L CB -1.743 40.386 42.059 0.116 0.000 0.895 39 L HN 0.193 nan 8.230 nan 0.000 0.433 40 A N -0.348 122.581 122.820 0.183 0.000 1.855 40 A HA -0.227 4.093 4.320 -0.000 0.000 0.215 40 A C 2.466 180.106 177.584 0.094 0.000 1.191 40 A CA 1.563 53.688 52.037 0.147 0.000 0.613 40 A CB -0.632 18.472 19.000 0.173 0.000 0.829 40 A HN 0.372 nan 8.150 nan 0.000 0.442 41 R N -0.347 120.212 120.500 0.097 0.000 2.249 41 R HA -0.136 4.204 4.340 -0.000 0.000 0.230 41 R C 0.538 176.865 176.300 0.044 0.000 1.121 41 R CA 1.618 57.756 56.100 0.063 0.000 0.997 41 R CB -0.065 30.276 30.300 0.068 0.000 0.867 41 R HN 0.482 nan 8.270 nan 0.000 0.465 42 E N -0.864 119.372 120.200 0.060 0.000 2.526 42 E HA 0.104 4.454 4.350 -0.000 0.000 0.208 42 E C 0.280 176.788 176.600 -0.153 0.000 0.997 42 E CA 0.562 56.968 56.400 0.010 0.000 0.961 42 E CB 1.206 30.978 29.700 0.120 0.000 1.030 42 E HN 0.500 nan 8.360 nan 0.000 0.483 43 G N 1.601 110.342 108.800 -0.098 0.000 2.341 43 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.278 43 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.278 43 G C 0.118 174.831 174.900 -0.310 0.000 1.111 43 G CA -0.024 44.976 45.100 -0.166 0.000 0.982 43 G HN 0.235 nan 8.290 nan 0.000 0.502 44 F N -0.411 119.549 119.950 0.017 0.000 2.706 44 F HA 0.436 4.963 4.527 -0.000 0.000 0.308 44 F C 1.459 177.238 175.800 -0.036 0.000 1.095 44 F CA 0.403 58.396 58.000 -0.013 0.000 1.244 44 F CB 0.398 39.388 39.000 -0.017 0.000 1.063 44 F HN 0.458 nan 8.300 nan 0.000 0.582 45 I N -4.365 116.292 120.570 0.145 0.000 3.263 45 I HA 0.357 4.527 4.170 -0.000 0.000 0.314 45 I C 0.405 176.586 176.117 0.108 0.000 1.269 45 I CA -1.082 60.286 61.300 0.113 0.000 0.942 45 I CB 1.936 40.020 38.000 0.140 0.000 1.305 45 I HN -0.342 nan 8.210 nan 0.000 0.474 46 K N 1.103 121.582 120.400 0.133 0.000 2.031 46 K HA 0.397 4.716 4.320 -0.000 0.000 0.205 46 K C 0.822 177.489 176.600 0.113 0.000 1.049 46 K CA 1.191 57.541 56.287 0.104 0.000 0.939 46 K CB -0.051 32.511 32.500 0.103 0.000 0.717 46 K HN 0.948 nan 8.250 nan 0.000 0.438 47 G N -0.545 108.386 108.800 0.219 0.000 2.441 47 G HA2 0.207 4.167 3.960 -0.000 0.000 0.222 47 G HA3 0.207 4.167 3.960 -0.000 0.000 0.222 47 G C -1.998 173.159 174.900 0.429 0.000 1.254 47 G CA -0.510 44.726 45.100 0.228 0.000 0.959 47 G HN 0.231 nan 8.290 nan 0.000 0.474 48 Y N -0.810 119.640 120.300 0.251 0.000 2.604 48 Y HA 0.761 5.311 4.550 -0.000 0.000 0.331 48 Y C -0.889 175.139 175.900 0.213 0.000 1.158 48 Y CA -0.695 57.539 58.100 0.223 0.000 1.056 48 Y CB 0.938 39.444 38.460 0.078 0.000 1.330 48 Y HN 1.031 nan 8.280 nan 0.000 0.457 49 E N 1.445 121.836 120.200 0.318 0.000 2.416 49 E HA 0.663 5.013 4.350 -0.000 0.000 0.273 49 E C -1.258 175.482 176.600 0.232 0.000 0.935 49 E CA -1.561 54.958 56.400 0.199 0.000 0.784 49 E CB 2.132 31.925 29.700 0.155 0.000 1.301 49 E HN 0.721 nan 8.360 nan 0.000 0.454 50 R N 0.112 120.719 120.500 0.180 0.000 2.774 50 R HA 0.400 4.740 4.340 -0.000 0.000 0.269 50 R C 0.435 176.810 176.300 0.125 0.000 1.068 50 R CA 0.092 56.282 56.100 0.150 0.000 1.180 50 R CB 0.471 30.842 30.300 0.118 0.000 1.077 50 R HN 0.554 nan 8.270 nan 0.000 0.513 51 V N -3.585 116.399 119.914 0.118 0.000 5.000 51 V HA 0.576 4.696 4.120 -0.000 0.000 0.311 51 V C -1.016 175.123 176.094 0.075 0.000 1.608 51 V CA -0.696 61.656 62.300 0.087 0.000 0.814 51 V CB 1.590 33.455 31.823 0.070 0.000 1.241 51 V HN 0.766 nan 8.190 nan 0.000 0.451 52 D N -1.565 118.853 120.400 0.030 0.000 2.898 52 D HA 0.377 5.016 4.640 -0.000 0.000 0.254 52 D C -1.949 174.288 176.300 -0.106 0.000 1.107 52 D CA -0.023 53.976 54.000 -0.001 0.000 0.729 52 D CB 2.328 43.139 40.800 0.017 0.000 1.734 52 D HN 0.597 nan 8.370 nan 0.000 0.452 53 V N 2.784 122.592 119.914 -0.177 0.000 2.468 53 V HA 0.318 4.437 4.120 -0.000 0.000 0.256 53 V C -0.514 175.511 176.094 -0.116 0.000 0.998 53 V CA -0.516 61.662 62.300 -0.204 0.000 1.114 53 V CB 0.408 32.003 31.823 -0.381 0.000 1.378 53 V HN 0.669 nan 8.190 nan 0.000 0.573 54 D N 2.311 122.675 120.400 -0.059 0.000 3.360 54 D HA -0.124 4.516 4.640 -0.000 0.000 0.253 54 D C 1.163 177.458 176.300 -0.008 0.000 1.039 54 D CA 1.000 54.983 54.000 -0.029 0.000 0.980 54 D CB -0.981 39.800 40.800 -0.032 0.000 0.986 54 D HN 1.034 nan 8.370 nan 0.000 0.422 55 G N 0.934 109.737 108.800 0.005 0.000 2.234 55 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.260 55 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.260 55 G C 0.240 175.167 174.900 0.045 0.000 0.987 55 G CA 0.859 45.972 45.100 0.022 0.000 0.625 55 G HN 0.457 nan 8.290 nan 0.000 0.532 56 K N 2.185 122.619 120.400 0.056 0.000 2.334 56 K HA 0.447 4.767 4.320 -0.000 0.000 0.265 56 K C -2.599 174.140 176.600 0.232 0.000 1.039 56 K CA -1.945 54.424 56.287 0.136 0.000 0.920 56 K CB 2.196 34.798 32.500 0.170 0.000 1.160 56 K HN 0.102 nan 8.250 nan 0.000 0.451 57 P HA -0.034 nan 4.420 nan 0.000 0.264 57 P C -1.112 176.400 177.300 0.354 0.000 1.193 57 P CA 0.331 63.561 63.100 0.217 0.000 0.763 57 P CB 0.383 32.148 31.700 0.109 0.000 0.810 58 Y N 1.167 121.473 120.300 0.009 0.000 2.805 58 Y HA 0.516 5.066 4.550 -0.000 0.000 0.323 58 Y C 0.097 176.000 175.900 0.006 0.000 1.279 58 Y CA -1.082 57.017 58.100 -0.002 0.000 1.103 58 Y CB 1.392 39.846 38.460 -0.010 0.000 1.324 58 Y HN 0.087 nan 8.280 nan 0.000 0.498 59 L N 2.706 124.003 121.223 0.123 0.000 2.388 59 L HA 0.469 4.809 4.340 -0.000 0.000 0.267 59 L C -0.496 176.403 176.870 0.048 0.000 0.995 59 L CA -0.836 54.051 54.840 0.078 0.000 0.864 59 L CB 1.250 43.293 42.059 -0.026 0.000 1.216 59 L HN 0.413 nan 8.230 nan 0.000 0.430 60 R N 2.556 123.073 120.500 0.028 0.000 2.399 60 R HA 0.205 4.545 4.340 -0.000 0.000 0.324 60 R C -0.673 175.448 176.300 -0.299 0.000 1.030 60 R CA -0.108 55.883 56.100 -0.183 0.000 0.984 60 R CB 0.860 31.028 30.300 -0.220 0.000 0.961 60 R HN 0.271 nan 8.270 nan 0.000 0.433 61 V N 6.462 126.201 119.914 -0.290 0.000 2.334 61 V HA 0.198 4.318 4.120 -0.000 0.000 0.281 61 V C -0.542 175.432 176.094 -0.200 0.000 1.016 61 V CA -0.811 61.406 62.300 -0.138 0.000 0.832 61 V CB 0.718 32.518 31.823 -0.039 0.000 0.999 61 V HN 0.514 nan 8.190 nan 0.000 0.439 62 Y N 5.014 125.381 120.300 0.111 0.000 2.404 62 Y HA 0.363 4.913 4.550 -0.000 0.000 0.344 62 Y C 0.666 176.624 175.900 0.096 0.000 0.995 62 Y CA -0.798 57.363 58.100 0.102 0.000 1.201 62 Y CB 0.348 38.859 38.460 0.085 0.000 1.151 62 Y HN 0.354 nan 8.280 nan 0.000 0.517 63 L N 3.043 124.394 121.223 0.213 0.000 2.416 63 L HA 0.274 4.614 4.340 -0.000 0.000 0.212 63 L C 0.193 177.108 176.870 0.076 0.000 1.200 63 L CA -0.114 54.772 54.840 0.076 0.000 0.841 63 L CB 0.226 42.295 42.059 0.017 0.000 1.299 63 L HN 0.638 nan 8.230 nan 0.000 0.538 64 K N -0.790 119.483 120.400 -0.211 0.000 2.542 64 K HA 0.506 4.826 4.320 -0.000 0.000 0.259 64 K C -1.937 174.476 176.600 -0.312 0.000 0.932 64 K CA -0.508 55.746 56.287 -0.055 0.000 0.820 64 K CB 1.965 34.467 32.500 0.004 0.000 1.345 64 K HN 0.313 nan 8.250 nan 0.000 0.432 65 Y N -0.443 119.893 120.300 0.059 0.000 2.677 65 Y HA 0.520 5.070 4.550 -0.000 0.000 0.334 65 Y C 0.719 176.622 175.900 0.006 0.000 1.154 65 Y CA -0.830 57.298 58.100 0.047 0.000 1.070 65 Y CB 1.042 39.543 38.460 0.069 0.000 1.294 65 Y HN 0.684 nan 8.280 nan 0.000 0.475 66 G N 0.387 109.286 108.800 0.165 0.000 2.535 66 G HA2 0.513 4.473 3.960 -0.000 0.000 0.282 66 G HA3 0.513 4.473 3.960 -0.000 0.000 0.282 66 G C -2.624 172.300 174.900 0.040 0.000 1.350 66 G CA -1.378 43.770 45.100 0.080 0.000 1.039 66 G HN 0.407 nan 8.290 nan 0.000 0.509 67 P HA 0.263 nan 4.420 nan 0.000 0.292 67 P C -0.097 177.190 177.300 -0.022 0.000 1.287 67 P CA -0.665 62.435 63.100 -0.001 0.000 0.800 67 P CB 1.266 32.971 31.700 0.008 0.000 0.945 68 R N 2.818 123.290 120.500 -0.046 0.000 2.644 68 R HA -0.041 4.299 4.340 -0.000 0.000 0.265 68 R C 0.268 176.549 176.300 -0.031 0.000 0.985 68 R CA 0.706 56.770 56.100 -0.059 0.000 1.097 68 R CB 0.315 30.579 30.300 -0.060 0.000 0.931 68 R HN 0.520 nan 8.270 nan 0.000 0.419 69 R N 1.543 122.026 120.500 -0.028 0.000 2.875 69 R HA 0.295 4.635 4.340 -0.000 0.000 0.251 69 R C -0.462 175.835 176.300 -0.006 0.000 1.123 69 R CA -0.989 55.107 56.100 -0.007 0.000 1.064 69 R CB 1.101 31.404 30.300 0.005 0.000 1.205 69 R HN 0.528 nan 8.270 nan 0.000 0.503 70 Q N 0.026 119.828 119.800 0.002 0.000 2.195 70 Q HA 0.475 4.814 4.340 -0.000 0.000 0.250 70 Q C 0.425 176.429 176.000 0.007 0.000 0.988 70 Q CA -0.123 55.681 55.803 0.003 0.000 0.911 70 Q CB 1.655 30.396 28.738 0.004 0.000 1.258 70 Q HN 0.830 nan 8.270 nan 0.000 0.475 71 G N 0.936 109.740 108.800 0.006 0.000 2.741 71 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.222 71 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.222 71 G C -2.586 172.320 174.900 0.010 0.000 1.364 71 G CA -0.935 44.171 45.100 0.009 0.000 0.866 71 G HN 0.475 nan 8.290 nan 0.000 0.555 72 P HA 0.430 nan 4.420 nan 0.000 0.272 72 P C -0.007 177.304 177.300 0.019 0.000 1.230 72 P CA 0.863 63.972 63.100 0.015 0.000 0.788 72 P CB 0.469 32.179 31.700 0.016 0.000 0.949 73 D N 1.202 121.614 120.400 0.021 0.000 3.205 73 D HA -0.117 4.523 4.640 -0.000 0.000 0.227 73 D C -1.549 174.764 176.300 0.021 0.000 1.171 73 D CA 0.059 54.076 54.000 0.028 0.000 0.929 73 D CB -0.482 40.343 40.800 0.042 0.000 0.900 73 D HN 0.254 nan 8.370 nan 0.000 0.404 74 P HA 0.015 nan 4.420 nan 0.000 0.253 74 P C -0.095 177.178 177.300 -0.044 0.000 1.508 74 P CA 0.005 63.097 63.100 -0.013 0.000 0.883 74 P CB 0.041 31.729 31.700 -0.019 0.000 1.519 75 R N 1.839 122.319 120.500 -0.033 0.000 2.543 75 R HA 0.242 4.582 4.340 -0.000 0.000 0.277 75 R C -1.919 174.302 176.300 -0.131 0.000 1.074 75 R CA -1.654 54.374 56.100 -0.120 0.000 1.076 75 R CB -0.514 29.804 30.300 0.030 0.000 0.993 75 R HN 0.185 nan 8.270 nan 0.000 0.459 76 P HA -0.055 nan 4.420 nan 0.000 0.271 76 P C -0.411 176.899 177.300 0.017 0.000 1.233 76 P CA -0.131 62.888 63.100 -0.135 0.000 0.789 76 P CB 0.537 32.120 31.700 -0.195 0.000 0.951 77 E N 0.363 120.604 120.200 0.068 0.000 2.410 77 E HA 0.002 4.352 4.350 -0.000 0.000 0.255 77 E C -0.231 176.450 176.600 0.135 0.000 1.194 77 E CA -0.031 56.444 56.400 0.125 0.000 0.955 77 E CB 0.326 30.102 29.700 0.126 0.000 0.988 77 E HN 0.244 nan 8.360 nan 0.000 0.461 78 Q N 1.353 121.182 119.800 0.049 0.000 2.312 78 Q HA 0.201 4.541 4.340 -0.000 0.000 0.263 78 Q C 0.531 176.313 176.000 -0.364 0.000 0.995 78 Q CA -0.495 55.268 55.803 -0.066 0.000 0.853 78 Q CB 2.041 30.731 28.738 -0.080 0.000 1.300 78 Q HN 0.512 nan 8.270 nan 0.000 0.448 79 V N 1.914 121.704 119.914 -0.207 0.000 2.453 79 V HA -0.077 4.043 4.120 -0.000 0.000 0.247 79 V C 0.998 177.061 176.094 -0.051 0.000 1.048 79 V CA 1.391 63.617 62.300 -0.122 0.000 1.049 79 V CB 0.127 31.921 31.823 -0.047 0.000 0.672 79 V HN 0.611 nan 8.190 nan 0.000 0.457 80 I N 0.119 120.610 120.570 -0.131 0.000 2.388 80 I HA 0.249 4.419 4.170 -0.000 0.000 0.281 80 I C 0.805 176.808 176.117 -0.189 0.000 1.046 80 I CA -0.324 60.923 61.300 -0.088 0.000 1.187 80 I CB 1.143 39.046 38.000 -0.162 0.000 1.351 80 I HN 0.325 nan 8.210 nan 0.000 0.472 81 H N 2.885 121.935 119.070 -0.034 0.000 2.482 81 H HA 0.086 4.641 4.556 -0.000 0.000 0.286 81 H C 0.158 175.324 175.328 -0.270 0.000 1.017 81 H CA 0.484 56.489 56.048 -0.070 0.000 1.322 81 H CB -0.061 29.741 29.762 0.066 0.000 1.426 81 H HN 0.572 nan 8.280 nan 0.000 0.546 82 H N -0.557 118.201 119.070 -0.519 0.000 3.042 82 H HA 0.423 4.979 4.556 -0.000 0.000 0.345 82 H C -1.735 173.146 175.328 -0.746 0.000 1.052 82 H CA -0.896 54.641 56.048 -0.852 0.000 1.311 82 H CB 1.191 29.850 29.762 -1.839 0.000 1.810 82 H HN 0.186 nan 8.280 nan 0.000 0.505 83 I N 5.966 125.980 120.570 -0.927 0.000 2.563 83 I HA 0.409 4.579 4.170 -0.000 0.000 0.281 83 I C -1.797 173.953 176.117 -0.613 0.000 1.110 83 I CA -0.451 60.452 61.300 -0.663 0.000 1.073 83 I CB 0.450 38.182 38.000 -0.447 0.000 1.215 83 I HN 0.667 nan 8.210 nan 0.000 0.460 84 R N 6.724 126.896 120.500 -0.547 0.000 2.628 84 R HA 0.500 4.840 4.340 -0.000 0.000 0.288 84 R C -0.868 175.350 176.300 -0.136 0.000 0.980 84 R CA -0.826 55.086 56.100 -0.314 0.000 0.891 84 R CB 2.148 32.292 30.300 -0.260 0.000 1.188 84 R HN 0.706 nan 8.270 nan 0.000 0.450 85 R N 4.504 124.944 120.500 -0.099 0.000 2.490 85 R HA 0.116 4.456 4.340 -0.000 0.000 0.280 85 R C 0.672 176.962 176.300 -0.016 0.000 1.077 85 R CA -0.355 55.713 56.100 -0.054 0.000 1.065 85 R CB 0.585 30.854 30.300 -0.050 0.000 1.003 85 R HN 0.548 nan 8.270 nan 0.000 0.470 86 I N 1.262 121.834 120.570 0.002 0.000 3.691 86 I HA -0.064 4.106 4.170 -0.000 0.000 0.226 86 I C 0.826 176.940 176.117 -0.004 0.000 1.020 86 I CA 0.614 61.921 61.300 0.013 0.000 1.479 86 I CB -1.038 36.980 38.000 0.030 0.000 1.350 86 I HN 0.594 nan 8.210 nan 0.000 0.438 87 S N 2.332 118.030 115.700 -0.003 0.000 2.596 87 S HA -0.035 4.435 4.470 -0.000 0.000 0.298 87 S C 0.040 174.626 174.600 -0.023 0.000 1.255 87 S CA 0.243 58.425 58.200 -0.030 0.000 1.083 87 S CB -0.244 62.949 63.200 -0.012 0.000 0.837 87 S HN 0.203 nan 8.310 nan 0.000 0.499 88 K N 4.561 124.935 120.400 -0.043 0.000 2.238 88 K HA 0.451 4.771 4.320 -0.000 0.000 0.239 88 K C -1.665 174.912 176.600 -0.039 0.000 0.987 88 K CA -2.479 53.789 56.287 -0.032 0.000 0.857 88 K CB 1.290 33.771 32.500 -0.032 0.000 1.154 88 K HN 0.324 nan 8.250 nan 0.000 0.439 89 P HA -0.072 nan 4.420 nan 0.000 0.226 89 P C 0.666 177.947 177.300 -0.032 0.000 1.153 89 P CA 0.972 64.056 63.100 -0.026 0.000 0.777 89 P CB 0.266 31.954 31.700 -0.019 0.000 0.794 90 G N -0.903 107.876 108.800 -0.035 0.000 3.126 90 G HA2 0.021 3.981 3.960 -0.000 0.000 0.224 90 G HA3 0.021 3.981 3.960 -0.000 0.000 0.224 90 G C 0.712 175.584 174.900 -0.047 0.000 1.142 90 G CA -0.177 44.901 45.100 -0.035 0.000 0.759 90 G HN 0.189 nan 8.290 nan 0.000 0.550 91 R N 0.728 121.188 120.500 -0.066 0.000 3.190 91 R HA 0.115 4.455 4.340 -0.000 0.000 0.244 91 R C -0.800 175.411 176.300 -0.148 0.000 1.788 91 R CA -0.670 55.375 56.100 -0.092 0.000 1.160 91 R CB 0.363 30.620 30.300 -0.071 0.000 1.494 91 R HN -0.006 nan 8.270 nan 0.000 0.499 92 R N 1.680 122.050 120.500 -0.217 0.000 2.522 92 R HA 0.128 4.468 4.340 -0.000 0.000 0.284 92 R C -0.072 175.904 176.300 -0.540 0.000 1.032 92 R CA -0.189 55.670 56.100 -0.402 0.000 1.049 92 R CB 0.523 30.490 30.300 -0.555 0.000 0.956 92 R HN 0.210 nan 8.270 nan 0.000 0.422 93 V N 5.600 125.242 119.914 -0.454 0.000 2.250 93 V HA 0.204 4.324 4.120 -0.000 0.000 0.268 93 V C -0.730 175.268 176.094 -0.159 0.000 1.043 93 V CA -0.748 61.390 62.300 -0.270 0.000 0.814 93 V CB -0.236 31.527 31.823 -0.100 0.000 1.072 93 V HN 0.465 nan 8.190 nan 0.000 0.451 94 Y N 2.837 123.145 120.300 0.012 0.000 2.354 94 Y HA 0.738 5.288 4.550 -0.000 0.000 0.322 94 Y C 0.346 176.254 175.900 0.014 0.000 1.253 94 Y CA -1.454 56.654 58.100 0.013 0.000 1.272 94 Y CB 1.700 40.165 38.460 0.008 0.000 1.255 94 Y HN 0.397 nan 8.280 nan 0.000 0.500 95 V N -0.637 119.394 119.914 0.196 0.000 2.777 95 V HA 0.828 4.947 4.120 -0.000 0.000 0.306 95 V C 0.138 176.277 176.094 0.076 0.000 1.112 95 V CA -1.194 61.170 62.300 0.107 0.000 0.917 95 V CB 1.052 32.924 31.823 0.081 0.000 1.018 95 V HN 0.960 nan 8.190 nan 0.000 0.426 96 G N 1.111 109.945 108.800 0.056 0.000 2.684 96 G HA2 0.363 4.323 3.960 -0.000 0.000 0.255 96 G HA3 0.363 4.323 3.960 -0.000 0.000 0.255 96 G C 0.877 175.797 174.900 0.032 0.000 1.219 96 G CA 0.259 45.381 45.100 0.036 0.000 0.901 96 G HN 1.173 nan 8.290 nan 0.000 0.548 97 V N -0.132 119.797 119.914 0.024 0.000 2.379 97 V HA -0.066 4.054 4.120 -0.000 0.000 0.245 97 V C 2.562 178.669 176.094 0.022 0.000 1.044 97 V CA 2.278 64.592 62.300 0.023 0.000 1.036 97 V CB -0.473 31.360 31.823 0.017 0.000 0.664 97 V HN 0.747 nan 8.190 nan 0.000 0.453 98 K N -0.117 120.294 120.400 0.019 0.000 2.504 98 K HA -0.027 4.292 4.320 -0.000 0.000 0.195 98 K C 1.681 178.292 176.600 0.018 0.000 1.036 98 K CA 1.104 57.401 56.287 0.016 0.000 0.984 98 K CB -0.020 32.488 32.500 0.013 0.000 0.788 98 K HN 0.596 nan 8.250 nan 0.000 0.488 99 E N 0.712 120.926 120.200 0.023 0.000 2.447 99 E HA 0.079 4.429 4.350 -0.000 0.000 0.195 99 E C 0.027 176.644 176.600 0.029 0.000 1.028 99 E CA -0.152 56.263 56.400 0.026 0.000 0.876 99 E CB 0.238 29.957 29.700 0.031 0.000 0.885 99 E HN 0.248 nan 8.360 nan 0.000 0.500 100 I N 3.450 124.039 120.570 0.031 0.000 2.752 100 I HA 0.003 4.173 4.170 -0.000 0.000 0.289 100 I C -2.001 174.134 176.117 0.030 0.000 1.197 100 I CA -1.585 59.736 61.300 0.035 0.000 1.432 100 I CB -0.210 37.812 38.000 0.036 0.000 1.359 100 I HN -0.208 nan 8.210 nan 0.000 0.571 101 P HA 0.210 nan 4.420 nan 0.000 0.272 101 P C -0.978 176.337 177.300 0.026 0.000 1.240 101 P CA -0.433 62.684 63.100 0.029 0.000 0.791 101 P CB 0.513 32.237 31.700 0.040 0.000 0.978 102 R N 0.378 120.885 120.500 0.012 0.000 2.724 102 R HA 0.290 4.630 4.340 -0.000 0.000 0.284 102 R C -0.939 175.352 176.300 -0.015 0.000 1.481 102 R CA -0.511 55.590 56.100 0.002 0.000 1.652 102 R CB -0.378 29.916 30.300 -0.009 0.000 1.175 102 R HN 0.113 nan 8.270 nan 0.000 0.613 103 V N 2.253 122.172 119.914 0.009 0.000 2.555 103 V HA -0.145 3.975 4.120 -0.000 0.000 0.299 103 V C 1.278 177.307 176.094 -0.107 0.000 1.012 103 V CA 0.296 62.589 62.300 -0.011 0.000 1.180 103 V CB -0.257 31.620 31.823 0.089 0.000 0.887 103 V HN 0.778 nan 8.190 nan 0.000 0.476 104 R N 3.042 123.401 120.500 -0.235 0.000 3.863 104 R HA -0.211 4.129 4.340 -0.000 0.000 0.313 104 R C 0.600 176.770 176.300 -0.217 0.000 1.202 104 R CA 1.072 56.950 56.100 -0.370 0.000 0.852 104 R CB -1.319 28.607 30.300 -0.622 0.000 1.292 104 R HN 0.869 nan 8.270 nan 0.000 0.519 105 R N -2.510 117.911 120.500 -0.131 0.000 3.125 105 R HA -0.151 4.189 4.340 -0.000 0.000 0.258 105 R C 1.035 177.302 176.300 -0.055 0.000 0.968 105 R CA 1.518 57.568 56.100 -0.084 0.000 0.656 105 R CB -2.183 28.062 30.300 -0.091 0.000 1.251 105 R HN 1.077 nan 8.270 nan 0.000 0.428 106 G N -0.319 108.463 108.800 -0.029 0.000 2.322 106 G HA2 -0.408 3.551 3.960 -0.000 0.000 0.264 106 G HA3 -0.408 3.551 3.960 -0.000 0.000 0.264 106 G C 1.062 175.975 174.900 0.021 0.000 0.992 106 G CA 0.596 45.697 45.100 0.002 0.000 0.624 106 G HN 0.406 nan 8.290 nan 0.000 0.543 107 L N 0.592 121.814 121.223 -0.001 0.000 2.275 107 L HA 0.265 4.605 4.340 -0.000 0.000 0.215 107 L C 1.917 178.874 176.870 0.144 0.000 1.119 107 L CA 1.038 55.899 54.840 0.035 0.000 0.790 107 L CB -0.799 41.247 42.059 -0.022 0.000 0.919 107 L HN 0.475 nan 8.230 nan 0.000 0.443 108 G N -0.532 108.358 108.800 0.151 0.000 2.932 108 G HA2 0.613 4.573 3.960 -0.000 0.000 0.283 108 G HA3 0.613 4.573 3.960 -0.000 0.000 0.283 108 G C -1.300 173.764 174.900 0.274 0.000 1.336 108 G CA -0.448 44.848 45.100 0.326 0.000 1.056 108 G HN -0.055 nan 8.290 nan 0.000 0.522 109 I N -0.570 120.181 120.570 0.302 0.000 2.608 109 I HA 0.637 4.807 4.170 -0.000 0.000 0.295 109 I C -0.372 175.831 176.117 0.144 0.000 1.049 109 I CA -1.328 60.098 61.300 0.210 0.000 1.063 109 I CB 2.205 40.357 38.000 0.254 0.000 1.248 109 I HN 0.546 nan 8.210 nan 0.000 0.424 110 A N 8.785 131.670 122.820 0.108 0.000 2.937 110 A HA 0.496 4.815 4.320 -0.000 0.000 0.338 110 A C -0.030 177.591 177.584 0.062 0.000 1.273 110 A CA -0.561 51.526 52.037 0.083 0.000 0.937 110 A CB -0.502 18.544 19.000 0.078 0.000 1.133 110 A HN 0.645 nan 8.150 nan 0.000 0.491 111 I N 1.449 122.045 120.570 0.042 0.000 2.880 111 I HA 0.165 4.335 4.170 -0.000 0.000 0.296 111 I C -0.095 176.043 176.117 0.036 0.000 1.220 111 I CA 0.472 61.785 61.300 0.023 0.000 1.435 111 I CB 0.338 38.324 38.000 -0.023 0.000 1.339 111 I HN 0.606 nan 8.210 nan 0.000 0.583 112 L N 3.076 124.327 121.223 0.047 0.000 2.751 112 L HA 0.399 4.739 4.340 -0.000 0.000 0.261 112 L C -0.460 176.468 176.870 0.097 0.000 0.927 112 L CA -0.425 54.462 54.840 0.078 0.000 0.968 112 L CB 1.395 43.500 42.059 0.078 0.000 1.432 112 L HN 0.466 nan 8.230 nan 0.000 0.439 113 S N 1.793 117.583 115.700 0.151 0.000 2.560 113 S HA 0.671 5.141 4.470 -0.000 0.000 0.284 113 S C 0.272 174.929 174.600 0.096 0.000 1.327 113 S CA 0.808 59.111 58.200 0.172 0.000 1.055 113 S CB 0.150 63.506 63.200 0.259 0.000 0.868 113 S HN 1.353 nan 8.310 nan 0.000 0.506 114 T N 0.136 114.732 114.554 0.070 0.000 2.787 114 T HA 0.415 4.765 4.350 -0.000 0.000 0.297 114 T C 1.033 175.740 174.700 0.012 0.000 1.221 114 T CA -0.114 62.004 62.100 0.029 0.000 1.006 114 T CB 0.741 69.626 68.868 0.029 0.000 1.328 114 T HN 0.691 nan 8.240 nan 0.000 0.509 115 S N -0.103 115.592 115.700 -0.009 0.000 2.528 115 S HA -0.013 4.457 4.470 -0.000 0.000 0.244 115 S C 0.893 175.493 174.600 -0.000 0.000 0.982 115 S CA 0.679 58.870 58.200 -0.015 0.000 0.953 115 S CB -0.621 62.565 63.200 -0.023 0.000 0.754 115 S HN 0.754 nan 8.310 nan 0.000 0.529 116 K N 0.810 121.217 120.400 0.012 0.000 2.860 116 K HA 0.431 4.751 4.320 -0.000 0.000 0.204 116 K C 0.127 176.745 176.600 0.029 0.000 1.127 116 K CA 0.111 56.408 56.287 0.017 0.000 1.050 116 K CB 0.929 33.438 32.500 0.014 0.000 0.745 116 K HN 0.425 nan 8.250 nan 0.000 0.459 117 G N 0.289 109.113 108.800 0.041 0.000 2.587 117 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.686 117 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.686 117 G C -0.615 174.324 174.900 0.064 0.000 1.236 117 G CA -1.157 43.976 45.100 0.056 0.000 0.820 117 G HN -0.045 nan 8.290 nan 0.000 0.645 118 V N 2.683 122.641 119.914 0.074 0.000 2.400 118 V HA 0.280 4.400 4.120 -0.000 0.000 0.263 118 V C 1.497 177.615 176.094 0.039 0.000 1.026 118 V CA 0.372 62.708 62.300 0.061 0.000 1.077 118 V CB -0.756 31.078 31.823 0.019 0.000 1.054 118 V HN 0.606 nan 8.190 nan 0.000 0.477 119 L N 4.212 125.462 121.223 0.044 0.000 2.970 119 L HA 0.791 5.131 4.340 -0.000 0.000 0.214 119 L C 0.734 177.630 176.870 0.043 0.000 1.317 119 L CA -0.480 54.384 54.840 0.040 0.000 1.187 119 L CB 1.265 43.348 42.059 0.039 0.000 2.155 119 L HN 0.659 nan 8.230 nan 0.000 0.554 120 T N -4.476 110.106 114.554 0.046 0.000 2.754 120 T HA 0.173 4.523 4.350 -0.000 0.000 0.296 120 T C 0.093 174.825 174.700 0.053 0.000 1.205 120 T CA -0.205 61.928 62.100 0.054 0.000 1.009 120 T CB 1.318 70.226 68.868 0.066 0.000 1.368 120 T HN 0.637 nan 8.240 nan 0.000 0.509 121 D N 0.836 121.271 120.400 0.059 0.000 2.116 121 D HA -0.181 4.459 4.640 -0.000 0.000 0.193 121 D C 1.806 178.131 176.300 0.042 0.000 0.998 121 D CA 1.393 55.424 54.000 0.052 0.000 0.836 121 D CB -0.301 40.533 40.800 0.056 0.000 0.951 121 D HN 0.612 nan 8.370 nan 0.000 0.449 122 R N 0.278 120.804 120.500 0.044 0.000 2.062 122 R HA 0.056 4.396 4.340 -0.000 0.000 0.226 122 R C 2.578 178.897 176.300 0.033 0.000 1.125 122 R CA 1.012 57.134 56.100 0.035 0.000 0.966 122 R CB -0.128 30.193 30.300 0.035 0.000 0.861 122 R HN 0.298 nan 8.270 nan 0.000 0.433 123 E N 0.615 120.837 120.200 0.037 0.000 2.058 123 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 123 E C 1.969 178.587 176.600 0.030 0.000 0.997 123 E CA 1.458 57.878 56.400 0.033 0.000 0.801 123 E CB -0.102 29.620 29.700 0.037 0.000 0.746 123 E HN 0.355 nan 8.360 nan 0.000 0.450 124 A N 1.245 124.085 122.820 0.033 0.000 1.930 124 A HA -0.113 4.206 4.320 -0.000 0.000 0.215 124 A C 2.072 179.671 177.584 0.025 0.000 1.176 124 A CA 1.010 53.065 52.037 0.030 0.000 0.632 124 A CB -0.342 18.679 19.000 0.034 0.000 0.819 124 A HN 0.057 nan 8.150 nan 0.000 0.445 125 R N -0.091 120.425 120.500 0.026 0.000 2.159 125 R HA -0.173 4.167 4.340 -0.000 0.000 0.237 125 R C 2.107 178.418 176.300 0.018 0.000 1.131 125 R CA 1.939 58.052 56.100 0.022 0.000 0.982 125 R CB -0.170 30.143 30.300 0.022 0.000 0.868 125 R HN 0.573 nan 8.270 nan 0.000 0.453 126 K N -0.082 120.330 120.400 0.019 0.000 1.991 126 K HA -0.041 4.279 4.320 -0.000 0.000 0.208 126 K C 1.809 178.418 176.600 0.015 0.000 1.038 126 K CA 0.639 56.936 56.287 0.016 0.000 0.943 126 K CB -0.047 32.463 32.500 0.017 0.000 0.736 126 K HN 0.089 nan 8.250 nan 0.000 0.440 127 L N 1.282 122.515 121.223 0.017 0.000 2.450 127 L HA -0.095 4.245 4.340 -0.000 0.000 0.225 127 L C 0.730 177.608 176.870 0.013 0.000 1.145 127 L CA 1.975 56.824 54.840 0.015 0.000 0.801 127 L CB -1.713 40.356 42.059 0.017 0.000 0.924 127 L HN 0.734 nan 8.230 nan 0.000 0.447 128 G N 0.344 109.152 108.800 0.014 0.000 2.370 128 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.295 128 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.295 128 G C 0.096 175.003 174.900 0.012 0.000 1.045 128 G CA 0.516 45.624 45.100 0.013 0.000 1.199 128 G HN 0.502 nan 8.290 nan 0.000 0.513 129 V N -2.214 117.709 119.914 0.015 0.000 3.080 129 V HA 1.106 5.226 4.120 -0.000 0.000 0.311 129 V C 0.621 176.726 176.094 0.018 0.000 1.389 129 V CA -0.046 62.261 62.300 0.013 0.000 1.049 129 V CB 1.491 33.321 31.823 0.010 0.000 1.078 129 V HN 1.912 nan 8.190 nan 0.000 0.468 130 G N -2.424 106.385 108.800 0.015 0.000 2.706 130 G HA2 0.975 4.935 3.960 -0.000 0.000 0.307 130 G HA3 0.975 4.935 3.960 -0.000 0.000 0.307 130 G C -0.270 174.640 174.900 0.017 0.000 1.307 130 G CA -0.009 45.106 45.100 0.025 0.000 0.790 130 G HN 2.322 nan 8.290 nan 0.000 0.503 131 G N -1.353 107.468 108.800 0.034 0.000 2.350 131 G HA2 0.348 4.307 3.960 -0.000 0.000 0.276 131 G HA3 0.348 4.307 3.960 -0.000 0.000 0.276 131 G C -1.095 173.880 174.900 0.125 0.000 1.313 131 G CA -0.114 44.996 45.100 0.018 0.000 0.903 131 G HN 0.764 nan 8.290 nan 0.000 0.490 132 E N 0.781 121.080 120.200 0.165 0.000 2.168 132 E HA 0.140 4.490 4.350 -0.000 0.000 0.254 132 E C 0.625 177.342 176.600 0.195 0.000 1.228 132 E CA -0.375 56.223 56.400 0.330 0.000 0.956 132 E CB -0.046 29.869 29.700 0.358 0.000 1.031 132 E HN 0.481 nan 8.360 nan 0.000 0.441 133 L N 7.063 128.382 121.223 0.159 0.000 2.827 133 L HA -0.117 4.223 4.340 -0.000 0.000 0.280 133 L C 0.908 177.831 176.870 0.088 0.000 1.122 133 L CA -0.361 54.541 54.840 0.103 0.000 1.044 133 L CB 0.155 42.262 42.059 0.080 0.000 1.402 133 L HN 0.776 nan 8.230 nan 0.000 0.467 134 I N 4.216 124.840 120.570 0.090 0.000 2.252 134 I HA -0.116 4.054 4.170 -0.000 0.000 0.245 134 I C 1.062 177.198 176.117 0.032 0.000 1.102 134 I CA 1.095 62.443 61.300 0.079 0.000 1.385 134 I CB -0.842 37.209 38.000 0.085 0.000 1.064 134 I HN 0.848 nan 8.210 nan 0.000 0.414 135 C N -0.470 118.842 119.300 0.019 0.000 3.176 135 C HA 0.487 4.947 4.460 -0.000 0.000 0.343 135 C C -0.870 174.131 174.990 0.019 0.000 1.332 135 C CA -1.162 57.856 59.018 0.000 0.000 1.200 135 C CB 1.060 28.771 27.740 -0.050 0.000 1.440 135 C HN 0.512 nan 8.230 nan 0.000 0.458 136 E N 1.286 121.508 120.200 0.038 0.000 2.158 136 E HA 0.755 5.105 4.350 -0.000 0.000 0.271 136 E C -1.088 175.548 176.600 0.061 0.000 0.911 136 E CA -0.690 55.781 56.400 0.119 0.000 0.767 136 E CB 1.904 31.744 29.700 0.234 0.000 1.120 136 E HN 0.801 nan 8.360 nan 0.000 0.405 137 V N 3.953 123.900 119.914 0.056 0.000 2.735 137 V HA 0.624 4.744 4.120 -0.000 0.000 0.310 137 V C -0.420 175.736 176.094 0.102 0.000 1.061 137 V CA -0.730 61.463 62.300 -0.179 0.000 0.913 137 V CB 0.912 32.440 31.823 -0.492 0.000 1.005 137 V HN 0.877 nan 8.190 nan 0.000 0.428 138 W N 0.000 121.296 121.300 -0.006 0.000 2.388 138 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 138 W CA 0.000 57.502 57.345 0.261 0.000 1.226 138 W CB 0.000 29.573 29.460 0.189 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535