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 3oto_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 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 L N 2.743 123.961 121.223 -0.008 0.000 2.384 2 L HA 0.246 4.586 4.340 -0.000 0.000 0.258 2 L C 1.292 178.155 176.870 -0.012 0.000 1.266 2 L CA -0.060 54.772 54.840 -0.012 0.000 1.162 2 L CB -0.156 41.892 42.059 -0.018 0.000 1.375 2 L HN 1.071 nan 8.230 nan 0.000 0.420 3 T N -2.118 112.431 114.554 -0.008 0.000 2.693 3 T HA -0.316 4.034 4.350 -0.000 0.000 0.263 3 T C 0.774 175.471 174.700 -0.006 0.000 1.046 3 T CA 1.740 63.837 62.100 -0.005 0.000 1.160 3 T CB -0.199 68.666 68.868 -0.005 0.000 0.853 3 T HN 0.472 nan 8.240 nan 0.000 0.462 4 D N 1.594 121.986 120.400 -0.014 0.000 2.440 4 D HA 0.362 5.002 4.640 -0.000 0.000 0.252 4 D C -2.257 174.021 176.300 -0.036 0.000 1.180 4 D CA -2.715 51.273 54.000 -0.019 0.000 0.894 4 D CB 2.010 42.796 40.800 -0.023 0.000 1.111 4 D HN -0.012 nan 8.370 nan 0.000 0.544 5 P HA -0.015 nan 4.420 nan 0.000 0.217 5 P C 1.511 178.752 177.300 -0.098 0.000 1.151 5 P CA 0.426 63.491 63.100 -0.058 0.000 0.828 5 P CB 0.517 32.188 31.700 -0.050 0.000 0.788 6 I N 0.051 120.542 120.570 -0.131 0.000 2.286 6 I HA -0.182 3.988 4.170 -0.000 0.000 0.248 6 I C 2.370 178.398 176.117 -0.149 0.000 1.115 6 I CA 1.373 62.550 61.300 -0.206 0.000 1.392 6 I CB -1.501 36.321 38.000 -0.297 0.000 1.065 6 I HN -0.124 nan 8.210 nan 0.000 0.418 7 A N 0.006 122.763 122.820 -0.104 0.000 1.933 7 A HA -0.296 4.024 4.320 -0.000 0.000 0.218 7 A C 2.095 179.630 177.584 -0.083 0.000 1.175 7 A CA 2.249 54.235 52.037 -0.086 0.000 0.628 7 A CB -0.942 18.021 19.000 -0.061 0.000 0.814 7 A HN 0.503 nan 8.150 nan 0.000 0.444 8 D N -1.257 119.098 120.400 -0.074 0.000 2.123 8 D HA -0.150 4.490 4.640 -0.000 0.000 0.200 8 D C 1.943 178.199 176.300 -0.073 0.000 0.976 8 D CA 1.411 55.373 54.000 -0.063 0.000 0.831 8 D CB -0.175 40.597 40.800 -0.046 0.000 0.974 8 D HN 0.394 nan 8.370 nan 0.000 0.469 9 M N 0.002 119.546 119.600 -0.092 0.000 2.175 9 M HA -0.105 4.375 4.480 -0.000 0.000 0.264 9 M C 1.786 178.021 176.300 -0.109 0.000 1.063 9 M CA 1.121 56.362 55.300 -0.099 0.000 1.119 9 M CB -0.056 32.466 32.600 -0.130 0.000 1.377 9 M HN 0.182 nan 8.290 nan 0.000 0.415 10 L N -0.780 120.370 121.223 -0.122 0.000 2.083 10 L HA -0.211 4.129 4.340 -0.000 0.000 0.209 10 L C 2.273 179.068 176.870 -0.125 0.000 1.083 10 L CA 1.515 56.277 54.840 -0.130 0.000 0.752 10 L CB -1.022 40.956 42.059 -0.136 0.000 0.899 10 L HN 0.341 nan 8.230 nan 0.000 0.433 11 T N -1.053 113.438 114.554 -0.106 0.000 2.809 11 T HA -0.082 4.268 4.350 -0.000 0.000 0.260 11 T C 1.988 176.638 174.700 -0.084 0.000 1.039 11 T CA 0.651 62.693 62.100 -0.096 0.000 1.141 11 T CB -0.039 68.782 68.868 -0.079 0.000 0.869 11 T HN 0.214 nan 8.240 nan 0.000 0.437 12 R N 0.382 120.839 120.500 -0.071 0.000 2.174 12 R HA -0.118 4.222 4.340 -0.000 0.000 0.253 12 R C 2.189 178.446 176.300 -0.072 0.000 1.165 12 R CA 1.419 57.482 56.100 -0.061 0.000 0.984 12 R CB -0.518 29.753 30.300 -0.048 0.000 0.873 12 R HN 0.436 nan 8.270 nan 0.000 0.456 13 I N -0.597 119.919 120.570 -0.090 0.000 2.235 13 I HA -0.205 3.965 4.170 -0.000 0.000 0.241 13 I C 2.706 178.752 176.117 -0.117 0.000 1.085 13 I CA 0.813 62.052 61.300 -0.103 0.000 1.378 13 I CB -0.261 37.669 38.000 -0.115 0.000 1.076 13 I HN 0.099 nan 8.210 nan 0.000 0.415 14 R N 0.973 121.393 120.500 -0.133 0.000 2.091 14 R HA -0.207 4.133 4.340 -0.000 0.000 0.238 14 R C 2.136 178.369 176.300 -0.111 0.000 1.136 14 R CA 1.894 57.907 56.100 -0.145 0.000 0.959 14 R CB -0.170 30.036 30.300 -0.157 0.000 0.856 14 R HN 0.343 nan 8.270 nan 0.000 0.437 15 N N 0.302 118.950 118.700 -0.087 0.000 2.058 15 N HA -0.132 4.608 4.740 -0.000 0.000 0.191 15 N C 1.589 177.067 175.510 -0.054 0.000 1.037 15 N CA 1.686 54.698 53.050 -0.064 0.000 0.848 15 N CB -0.532 37.923 38.487 -0.052 0.000 1.021 15 N HN 0.282 nan 8.380 nan 0.000 0.422 16 A N 0.383 123.172 122.820 -0.051 0.000 1.883 16 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 16 A C 2.307 179.886 177.584 -0.008 0.000 1.186 16 A CA 2.632 54.653 52.037 -0.026 0.000 0.624 16 A CB -1.438 17.542 19.000 -0.032 0.000 0.822 16 A HN 0.542 nan 8.150 nan 0.000 0.444 17 T N -2.591 111.942 114.554 -0.034 0.000 2.881 17 T HA -0.135 4.215 4.350 -0.000 0.000 0.270 17 T C 1.830 176.421 174.700 -0.183 0.000 1.068 17 T CA 1.540 63.642 62.100 0.004 0.000 1.131 17 T CB -0.245 68.579 68.868 -0.074 0.000 0.871 17 T HN 0.431 nan 8.240 nan 0.000 0.479 18 R N 0.614 121.019 120.500 -0.160 0.000 2.275 18 R HA 0.226 4.566 4.340 -0.000 0.000 0.199 18 R C 1.981 178.256 176.300 -0.043 0.000 0.989 18 R CA 0.496 56.493 56.100 -0.172 0.000 1.016 18 R CB 0.152 30.399 30.300 -0.089 0.000 0.918 18 R HN 0.491 nan 8.270 nan 0.000 0.473 19 V N -2.396 117.520 119.914 0.003 0.000 3.319 19 V HA 0.186 4.306 4.120 -0.000 0.000 0.317 19 V C -0.655 175.559 176.094 0.199 0.000 1.411 19 V CA -0.450 61.927 62.300 0.128 0.000 1.112 19 V CB -0.694 31.163 31.823 0.056 0.000 1.031 19 V HN 0.393 nan 8.190 nan 0.000 0.448 20 Y N -0.375 119.834 120.300 -0.151 0.000 3.125 20 Y HA -0.222 4.328 4.550 -0.000 0.000 0.200 20 Y C 0.907 176.775 175.900 -0.053 0.000 1.373 20 Y CA 0.804 58.669 58.100 -0.392 0.000 1.180 20 Y CB -1.688 36.415 38.460 -0.594 0.000 1.381 20 Y HN 0.442 nan 8.280 nan 0.000 0.501 21 K N 0.562 121.087 120.400 0.207 0.000 2.202 21 K HA 0.065 4.385 4.320 -0.000 0.000 0.264 21 K C 1.316 178.057 176.600 0.235 0.000 1.010 21 K CA -0.008 56.379 56.287 0.167 0.000 0.940 21 K CB 1.135 33.683 32.500 0.080 0.000 0.983 21 K HN 0.305 nan 8.250 nan 0.000 0.475 22 E N 1.544 121.840 120.200 0.160 0.000 2.038 22 E HA -0.166 4.184 4.350 -0.000 0.000 0.195 22 E C 0.562 177.228 176.600 0.110 0.000 1.000 22 E CA 1.719 58.218 56.400 0.164 0.000 0.803 22 E CB 0.192 29.968 29.700 0.128 0.000 0.750 22 E HN 0.572 nan 8.360 nan 0.000 0.448 23 S N -2.810 112.892 115.700 0.004 0.000 2.880 23 S HA 0.640 5.110 4.470 -0.000 0.000 0.308 23 S C -0.723 173.793 174.600 -0.140 0.000 1.195 23 S CA -0.133 57.972 58.200 -0.159 0.000 0.866 23 S CB 1.530 64.467 63.200 -0.437 0.000 1.254 23 S HN 0.181 nan 8.310 nan 0.000 0.571 24 T N 0.449 114.882 114.554 -0.201 0.000 3.087 24 T HA 0.485 4.835 4.350 -0.000 0.000 0.351 24 T C -2.661 171.961 174.700 -0.130 0.000 1.520 24 T CA -0.493 61.528 62.100 -0.131 0.000 1.111 24 T CB 1.317 70.132 68.868 -0.089 0.000 1.353 24 T HN 0.629 nan 8.240 nan 0.000 0.481 25 D N 2.208 122.545 120.400 -0.105 0.000 2.193 25 D HA 0.535 5.175 4.640 -0.000 0.000 0.244 25 D C -0.215 176.112 176.300 0.044 0.000 1.064 25 D CA -0.115 53.850 54.000 -0.060 0.000 0.845 25 D CB 1.846 42.534 40.800 -0.187 0.000 1.148 25 D HN 0.458 nan 8.370 nan 0.000 0.464 26 V N 1.618 121.617 119.914 0.141 0.000 2.680 26 V HA 0.682 4.802 4.120 -0.000 0.000 0.309 26 V C -2.710 173.541 176.094 0.263 0.000 1.052 26 V CA -2.517 59.882 62.300 0.166 0.000 0.908 26 V CB 2.356 34.193 31.823 0.024 0.000 1.001 26 V HN 0.352 nan 8.190 nan 0.000 0.431 27 P HA 0.262 nan 4.420 nan 0.000 0.269 27 P C -0.603 176.543 177.300 -0.256 0.000 1.209 27 P CA 0.120 62.952 63.100 -0.446 0.000 0.776 27 P CB 1.023 32.520 31.700 -0.337 0.000 0.876 28 A N 2.465 125.102 122.820 -0.306 0.000 2.306 28 A HA 0.633 4.953 4.320 -0.000 0.000 0.314 28 A C 0.146 177.670 177.584 -0.099 0.000 1.164 28 A CA -0.213 51.741 52.037 -0.138 0.000 0.822 28 A CB 0.322 19.272 19.000 -0.084 0.000 1.130 28 A HN 0.655 nan 8.150 nan 0.000 0.496 29 S N 1.385 117.052 115.700 -0.056 0.000 2.550 29 S HA 0.479 4.949 4.470 -0.000 0.000 0.270 29 S C 0.493 175.104 174.600 0.017 0.000 1.145 29 S CA -0.657 57.534 58.200 -0.015 0.000 0.852 29 S CB 1.446 64.645 63.200 -0.002 0.000 1.119 29 S HN 0.787 nan 8.310 nan 0.000 0.465 30 R N -0.057 120.473 120.500 0.051 0.000 2.081 30 R HA -0.058 4.282 4.340 -0.000 0.000 0.235 30 R C 1.875 178.253 176.300 0.130 0.000 1.131 30 R CA 1.723 57.865 56.100 0.069 0.000 0.960 30 R CB -0.463 29.873 30.300 0.059 0.000 0.856 30 R HN 0.678 nan 8.270 nan 0.000 0.436 31 F N 2.077 122.002 119.950 -0.041 0.000 2.043 31 F HA -0.238 4.289 4.527 -0.000 0.000 0.297 31 F C 1.681 177.440 175.800 -0.068 0.000 1.121 31 F CA 1.811 59.785 58.000 -0.044 0.000 1.199 31 F CB -0.556 38.422 39.000 -0.035 0.000 0.968 31 F HN -0.056 nan 8.300 nan 0.000 0.478 32 K N 0.028 120.354 120.400 -0.124 0.000 2.032 32 K HA -0.267 4.053 4.320 -0.000 0.000 0.209 32 K C 2.032 178.493 176.600 -0.231 0.000 1.048 32 K CA 1.867 57.991 56.287 -0.272 0.000 0.927 32 K CB -0.534 31.837 32.500 -0.215 0.000 0.712 32 K HN 0.359 nan 8.250 nan 0.000 0.441 33 E N 1.029 121.118 120.200 -0.185 0.000 2.147 33 E HA -0.283 4.067 4.350 -0.000 0.000 0.199 33 E C 1.963 178.412 176.600 -0.251 0.000 1.005 33 E CA 1.562 57.779 56.400 -0.305 0.000 0.810 33 E CB 0.091 29.733 29.700 -0.096 0.000 0.736 33 E HN 0.168 nan 8.360 nan 0.000 0.460 34 E N 0.412 120.583 120.200 -0.048 0.000 2.047 34 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 34 E C 1.941 178.537 176.600 -0.008 0.000 0.987 34 E CA 1.235 57.655 56.400 0.033 0.000 0.799 34 E CB -0.199 29.602 29.700 0.168 0.000 0.752 34 E HN 0.378 nan 8.360 nan 0.000 0.449 35 I N 0.234 120.774 120.570 -0.049 0.000 2.208 35 I HA -0.304 3.866 4.170 -0.000 0.000 0.245 35 I C 2.243 178.301 176.117 -0.098 0.000 1.097 35 I CA 0.913 62.164 61.300 -0.081 0.000 1.363 35 I CB -0.313 37.565 38.000 -0.203 0.000 1.051 35 I HN 0.147 nan 8.210 nan 0.000 0.413 36 L N 0.095 121.195 121.223 -0.205 0.000 2.042 36 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 36 L C 2.767 179.586 176.870 -0.084 0.000 1.076 36 L CA 1.389 56.096 54.840 -0.222 0.000 0.749 36 L CB -0.636 41.093 42.059 -0.549 0.000 0.893 36 L HN 0.164 nan 8.230 nan 0.000 0.432 37 R N -0.105 120.349 120.500 -0.077 0.000 2.119 37 R HA -0.216 4.123 4.340 -0.000 0.000 0.246 37 R C 2.189 178.529 176.300 0.066 0.000 1.146 37 R CA 1.455 57.617 56.100 0.102 0.000 0.962 37 R CB -0.317 30.045 30.300 0.104 0.000 0.863 37 R HN 0.294 nan 8.270 nan 0.000 0.442 38 I N 0.474 121.063 120.570 0.032 0.000 2.252 38 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 38 I C 2.167 178.296 176.117 0.019 0.000 1.102 38 I CA 1.065 62.382 61.300 0.028 0.000 1.385 38 I CB -0.978 37.046 38.000 0.039 0.000 1.064 38 I HN 0.124 nan 8.210 nan 0.000 0.414 39 L N 1.122 122.376 121.223 0.052 0.000 1.994 39 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 39 L C 2.872 179.765 176.870 0.038 0.000 1.071 39 L CA 2.072 56.969 54.840 0.096 0.000 0.745 39 L CB -1.994 40.151 42.059 0.144 0.000 0.892 39 L HN 0.190 nan 8.230 nan 0.000 0.431 40 A N -0.160 122.706 122.820 0.077 0.000 1.863 40 A HA -0.323 3.997 4.320 -0.000 0.000 0.218 40 A C 2.549 180.140 177.584 0.013 0.000 1.233 40 A CA 2.452 54.537 52.037 0.080 0.000 0.655 40 A CB -0.861 18.233 19.000 0.157 0.000 0.839 40 A HN 0.377 nan 8.150 nan 0.000 0.454 41 R N -0.720 119.787 120.500 0.011 0.000 2.119 41 R HA -0.183 4.157 4.340 -0.000 0.000 0.246 41 R C 1.630 177.879 176.300 -0.085 0.000 1.146 41 R CA 1.886 57.973 56.100 -0.022 0.000 0.962 41 R CB -0.294 30.001 30.300 -0.008 0.000 0.863 41 R HN 0.556 nan 8.270 nan 0.000 0.442 42 E N -1.171 118.936 120.200 -0.155 0.000 2.427 42 E HA -0.000 4.350 4.350 -0.000 0.000 0.196 42 E C 1.020 177.357 176.600 -0.438 0.000 1.028 42 E CA 0.902 57.117 56.400 -0.308 0.000 0.864 42 E CB 0.455 29.903 29.700 -0.420 0.000 0.813 42 E HN 0.678 nan 8.360 nan 0.000 0.514 43 G N 0.434 109.060 108.800 -0.290 0.000 2.163 43 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.213 43 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.213 43 G C 0.579 175.449 174.900 -0.051 0.000 0.991 43 G CA 0.076 45.073 45.100 -0.171 0.000 0.653 43 G HN 0.195 nan 8.290 nan 0.000 0.518 44 F N 0.823 120.773 119.950 -0.001 0.000 2.473 44 F HA 0.417 4.944 4.527 -0.000 0.000 0.294 44 F C 1.745 177.507 175.800 -0.063 0.000 1.103 44 F CA 0.280 58.260 58.000 -0.032 0.000 1.442 44 F CB 0.037 39.021 39.000 -0.027 0.000 1.097 44 F HN 0.469 nan 8.300 nan 0.000 0.547 45 I N -3.670 116.985 120.570 0.141 0.000 2.785 45 I HA 0.388 4.558 4.170 -0.000 0.000 0.302 45 I C 0.847 177.000 176.117 0.060 0.000 1.069 45 I CA -0.929 60.413 61.300 0.070 0.000 1.045 45 I CB 2.382 40.432 38.000 0.085 0.000 1.236 45 I HN -0.269 nan 8.210 nan 0.000 0.429 46 K N 2.453 122.883 120.400 0.050 0.000 2.026 46 K HA 0.201 4.521 4.320 -0.000 0.000 0.208 46 K C 0.768 177.404 176.600 0.059 0.000 1.048 46 K CA 1.546 57.856 56.287 0.038 0.000 0.929 46 K CB -0.126 32.388 32.500 0.024 0.000 0.713 46 K HN 0.989 nan 8.250 nan 0.000 0.439 47 G N -1.479 107.403 108.800 0.137 0.000 2.322 47 G HA2 0.291 4.251 3.960 -0.000 0.000 0.295 47 G HA3 0.291 4.251 3.960 -0.000 0.000 0.295 47 G C -1.977 173.112 174.900 0.316 0.000 1.369 47 G CA -0.746 44.454 45.100 0.165 0.000 0.821 47 G HN 0.188 nan 8.290 nan 0.000 0.536 48 Y N -0.934 119.454 120.300 0.147 0.000 2.662 48 Y HA 0.896 5.446 4.550 -0.000 0.000 0.335 48 Y C -0.411 175.587 175.900 0.163 0.000 1.066 48 Y CA -0.766 57.426 58.100 0.154 0.000 1.116 48 Y CB 2.090 40.592 38.460 0.069 0.000 1.308 48 Y HN 0.907 nan 8.280 nan 0.000 0.502 49 E N 0.557 120.858 120.200 0.168 0.000 2.388 49 E HA 0.345 4.695 4.350 -0.000 0.000 0.289 49 E C -1.691 174.999 176.600 0.150 0.000 0.944 49 E CA -1.117 55.301 56.400 0.029 0.000 0.792 49 E CB 1.350 31.089 29.700 0.066 0.000 1.239 49 E HN 0.750 nan 8.360 nan 0.000 0.412 50 R N 1.259 121.837 120.500 0.131 0.000 2.623 50 R HA 0.342 4.682 4.340 -0.000 0.000 0.271 50 R C 0.349 176.714 176.300 0.108 0.000 1.043 50 R CA 0.271 56.453 56.100 0.138 0.000 1.083 50 R CB 0.881 31.249 30.300 0.112 0.000 0.974 50 R HN 0.530 nan 8.270 nan 0.000 0.436 51 V N -1.702 118.284 119.914 0.121 0.000 3.202 51 V HA 0.528 4.648 4.120 -0.000 0.000 0.306 51 V C -1.195 174.978 176.094 0.131 0.000 1.283 51 V CA -1.089 61.275 62.300 0.107 0.000 1.065 51 V CB 2.930 34.810 31.823 0.095 0.000 1.079 51 V HN 0.646 nan 8.190 nan 0.000 0.448 52 D N 0.575 121.040 120.400 0.108 0.000 2.646 52 D HA 0.673 5.313 4.640 -0.000 0.000 0.245 52 D C -1.375 174.987 176.300 0.103 0.000 1.099 52 D CA -0.134 53.941 54.000 0.125 0.000 0.849 52 D CB 2.609 43.458 40.800 0.082 0.000 1.448 52 D HN 0.587 nan 8.370 nan 0.000 0.489 53 V N 2.169 122.173 119.914 0.151 0.000 2.531 53 V HA 0.151 4.271 4.120 -0.000 0.000 0.301 53 V C 0.308 176.459 176.094 0.094 0.000 1.034 53 V CA -0.957 61.378 62.300 0.058 0.000 0.865 53 V CB 1.737 33.503 31.823 -0.095 0.000 0.995 53 V HN 0.813 nan 8.190 nan 0.000 0.424 54 D N 2.870 123.299 120.400 0.048 0.000 2.782 54 D HA -0.284 4.356 4.640 -0.000 0.000 0.231 54 D C 0.985 177.320 176.300 0.059 0.000 1.163 54 D CA 1.507 55.535 54.000 0.047 0.000 0.680 54 D CB -1.211 39.615 40.800 0.043 0.000 1.062 54 D HN 1.663 nan 8.370 nan 0.000 0.425 55 G N -0.549 108.289 108.800 0.063 0.000 2.336 55 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.233 55 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.233 55 G C 0.309 175.247 174.900 0.064 0.000 1.053 55 G CA 0.484 45.616 45.100 0.054 0.000 0.625 55 G HN 0.614 nan 8.290 nan 0.000 0.511 56 K N 2.826 123.283 120.400 0.095 0.000 2.297 56 K HA 0.507 4.827 4.320 -0.000 0.000 0.286 56 K C -2.213 174.459 176.600 0.120 0.000 1.053 56 K CA -1.690 54.644 56.287 0.079 0.000 0.940 56 K CB 1.365 33.919 32.500 0.091 0.000 1.019 56 K HN 0.243 nan 8.250 nan 0.000 0.475 57 P HA 0.132 nan 4.420 nan 0.000 0.286 57 P C -1.047 176.193 177.300 -0.099 0.000 1.269 57 P CA -0.134 62.983 63.100 0.028 0.000 0.787 57 P CB 0.679 32.375 31.700 -0.006 0.000 0.920 58 Y N 2.217 122.526 120.300 0.015 0.000 3.114 58 Y HA 0.617 5.167 4.550 -0.000 0.000 0.325 58 Y C 0.521 176.437 175.900 0.026 0.000 1.397 58 Y CA -0.710 57.395 58.100 0.008 0.000 1.008 58 Y CB 0.854 39.310 38.460 -0.006 0.000 1.338 58 Y HN 0.067 nan 8.280 nan 0.000 0.730 59 L N 1.177 122.540 121.223 0.233 0.000 2.409 59 L HA 0.297 4.637 4.340 -0.000 0.000 0.262 59 L C -0.856 176.081 176.870 0.113 0.000 1.346 59 L CA -0.199 54.739 54.840 0.162 0.000 0.848 59 L CB 0.844 42.960 42.059 0.095 0.000 1.006 59 L HN 0.389 nan 8.230 nan 0.000 0.505 60 R N 1.241 121.782 120.500 0.068 0.000 2.480 60 R HA 0.339 4.679 4.340 -0.000 0.000 0.303 60 R C -0.808 175.415 176.300 -0.129 0.000 0.985 60 R CA 0.097 56.133 56.100 -0.106 0.000 1.051 60 R CB 0.537 30.720 30.300 -0.195 0.000 0.935 60 R HN 0.235 nan 8.270 nan 0.000 0.410 61 V N 6.174 125.970 119.914 -0.197 0.000 2.547 61 V HA 0.262 4.382 4.120 -0.000 0.000 0.299 61 V C -0.849 175.081 176.094 -0.274 0.000 1.040 61 V CA -0.635 61.606 62.300 -0.097 0.000 0.913 61 V CB 1.501 33.299 31.823 -0.041 0.000 0.992 61 V HN 0.645 nan 8.190 nan 0.000 0.449 62 Y N 4.363 124.677 120.300 0.023 0.000 2.587 62 Y HA 0.485 5.035 4.550 -0.000 0.000 0.328 62 Y C 0.098 175.961 175.900 -0.062 0.000 0.980 62 Y CA -1.047 57.046 58.100 -0.011 0.000 1.272 62 Y CB 0.794 39.252 38.460 -0.005 0.000 1.094 62 Y HN 0.352 nan 8.280 nan 0.000 0.503 63 L N 3.259 124.465 121.223 -0.029 0.000 2.468 63 L HA 0.348 4.688 4.340 -0.000 0.000 0.253 63 L C 0.080 176.745 176.870 -0.341 0.000 1.237 63 L CA -0.599 54.115 54.840 -0.210 0.000 0.823 63 L CB 0.125 41.990 42.059 -0.323 0.000 1.124 63 L HN 0.630 nan 8.230 nan 0.000 0.504 64 K N -0.472 119.573 120.400 -0.591 0.000 2.546 64 K HA 0.628 4.948 4.320 -0.000 0.000 0.264 64 K C -1.871 174.330 176.600 -0.664 0.000 0.937 64 K CA -0.848 55.124 56.287 -0.526 0.000 0.833 64 K CB 1.794 34.195 32.500 -0.165 0.000 1.378 64 K HN 0.351 nan 8.250 nan 0.000 0.432 65 Y N 0.015 120.331 120.300 0.026 0.000 2.698 65 Y HA 0.583 5.133 4.550 -0.000 0.000 0.332 65 Y C 1.033 176.963 175.900 0.051 0.000 1.119 65 Y CA -0.791 57.321 58.100 0.021 0.000 1.109 65 Y CB 1.226 39.735 38.460 0.080 0.000 1.308 65 Y HN 0.837 nan 8.280 nan 0.000 0.499 66 G N 0.295 109.239 108.800 0.240 0.000 2.514 66 G HA2 0.439 4.399 3.960 -0.000 0.000 0.245 66 G HA3 0.439 4.399 3.960 -0.000 0.000 0.245 66 G C -2.517 172.474 174.900 0.150 0.000 1.488 66 G CA -1.020 44.176 45.100 0.161 0.000 1.063 66 G HN 0.416 nan 8.290 nan 0.000 0.557 67 P HA 0.315 nan 4.420 nan 0.000 0.287 67 P C -0.261 177.074 177.300 0.059 0.000 1.270 67 P CA -0.749 62.397 63.100 0.077 0.000 0.844 67 P CB 1.584 33.321 31.700 0.060 0.000 1.068 68 R N 1.283 121.802 120.500 0.032 0.000 2.905 68 R HA 0.124 4.464 4.340 -0.000 0.000 0.273 68 R C 0.377 176.680 176.300 0.006 0.000 1.033 68 R CA 0.269 56.368 56.100 -0.001 0.000 1.182 68 R CB 0.375 30.666 30.300 -0.016 0.000 1.097 68 R HN 0.512 nan 8.270 nan 0.000 0.504 69 R N 0.765 121.260 120.500 -0.009 0.000 2.888 69 R HA 0.244 4.584 4.340 -0.000 0.000 0.266 69 R C -0.730 175.568 176.300 -0.005 0.000 1.020 69 R CA -1.033 55.068 56.100 0.002 0.000 0.963 69 R CB 1.569 31.875 30.300 0.010 0.000 1.197 69 R HN 0.523 nan 8.270 nan 0.000 0.481 70 Q N 0.383 120.185 119.800 0.004 0.000 2.260 70 Q HA 0.369 4.709 4.340 -0.000 0.000 0.238 70 Q C 0.598 176.597 176.000 -0.001 0.000 0.948 70 Q CA 0.412 56.216 55.803 0.001 0.000 0.895 70 Q CB 1.471 30.213 28.738 0.006 0.000 1.218 70 Q HN 0.852 nan 8.270 nan 0.000 0.470 71 G N 2.134 110.932 108.800 -0.004 0.000 2.750 71 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.228 71 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.228 71 G C -2.283 172.611 174.900 -0.010 0.000 1.367 71 G CA -0.706 44.392 45.100 -0.005 0.000 0.871 71 G HN 0.573 nan 8.290 nan 0.000 0.560 72 P HA 0.300 nan 4.420 nan 0.000 0.266 72 P C 0.022 177.310 177.300 -0.019 0.000 1.195 72 P CA 1.277 64.368 63.100 -0.014 0.000 0.768 72 P CB 0.553 32.248 31.700 -0.010 0.000 0.838 73 D N 2.456 122.837 120.400 -0.031 0.000 4.353 73 D HA -0.110 4.530 4.640 -0.000 0.000 0.242 73 D C -1.515 174.756 176.300 -0.049 0.000 1.063 73 D CA -0.187 53.786 54.000 -0.044 0.000 1.224 73 D CB -0.106 40.676 40.800 -0.030 0.000 0.831 73 D HN 0.209 nan 8.370 nan 0.000 0.405 74 P HA -0.136 nan 4.420 nan 0.000 0.202 74 P C -0.178 177.059 177.300 -0.104 0.000 1.189 74 P CA 0.514 63.567 63.100 -0.077 0.000 0.921 74 P CB -0.042 31.600 31.700 -0.097 0.000 0.756 75 R N -0.541 119.830 120.500 -0.215 0.000 2.039 75 R HA -0.137 4.203 4.340 -0.000 0.000 0.308 75 R C -2.094 174.140 176.300 -0.110 0.000 1.157 75 R CA -0.388 55.487 56.100 -0.376 0.000 1.130 75 R CB -2.012 28.053 30.300 -0.392 0.000 3.108 75 R HN 0.339 nan 8.270 nan 0.000 0.505 76 P HA -0.147 nan 4.420 nan 0.000 0.267 76 P C 0.296 177.733 177.300 0.229 0.000 1.195 76 P CA 0.242 63.434 63.100 0.153 0.000 0.773 76 P CB 0.505 32.355 31.700 0.250 0.000 0.837 77 E N 1.583 121.885 120.200 0.170 0.000 2.422 77 E HA -0.039 4.311 4.350 -0.000 0.000 0.260 77 E C -0.044 176.635 176.600 0.131 0.000 1.108 77 E CA -0.327 56.169 56.400 0.160 0.000 0.943 77 E CB 0.416 30.214 29.700 0.164 0.000 0.961 77 E HN 0.319 nan 8.360 nan 0.000 0.443 78 Q N 1.208 121.016 119.800 0.013 0.000 2.312 78 Q HA 0.121 4.461 4.340 -0.000 0.000 0.236 78 Q C 0.615 176.333 176.000 -0.469 0.000 0.965 78 Q CA -0.128 55.563 55.803 -0.187 0.000 0.894 78 Q CB 1.907 30.476 28.738 -0.282 0.000 1.225 78 Q HN 0.461 nan 8.270 nan 0.000 0.478 79 V N 0.857 120.542 119.914 -0.382 0.000 2.690 79 V HA 0.073 4.193 4.120 -0.000 0.000 0.240 79 V C 1.065 176.876 176.094 -0.471 0.000 1.078 79 V CA 0.548 62.649 62.300 -0.332 0.000 1.102 79 V CB 0.245 32.011 31.823 -0.094 0.000 0.800 79 V HN 0.611 nan 8.190 nan 0.000 0.479 80 I N 1.357 121.651 120.570 -0.459 0.000 2.213 80 I HA 0.114 4.284 4.170 -0.000 0.000 0.295 80 I C 1.348 177.166 176.117 -0.498 0.000 1.172 80 I CA 0.066 61.036 61.300 -0.550 0.000 1.443 80 I CB -0.169 37.560 38.000 -0.451 0.000 1.491 80 I HN 0.401 nan 8.210 nan 0.000 0.652 81 H N 1.698 120.535 119.070 -0.388 0.000 2.353 81 H HA -0.090 4.466 4.556 -0.000 0.000 0.300 81 H C 0.542 175.562 175.328 -0.514 0.000 1.090 81 H CA 1.318 57.127 56.048 -0.398 0.000 1.327 81 H CB -0.081 29.420 29.762 -0.435 0.000 1.383 81 H HN 0.557 nan 8.280 nan 0.000 0.508 82 H N -0.963 117.659 119.070 -0.747 0.000 2.771 82 H HA 0.521 5.077 4.556 -0.000 0.000 0.361 82 H C -1.487 173.499 175.328 -0.570 0.000 1.108 82 H CA -1.126 54.437 56.048 -0.809 0.000 1.201 82 H CB 1.408 30.211 29.762 -1.598 0.000 1.681 82 H HN 0.176 nan 8.280 nan 0.000 0.534 83 I N 5.100 125.172 120.570 -0.829 0.000 2.702 83 I HA 0.406 4.576 4.170 -0.000 0.000 0.287 83 I C -2.106 173.710 176.117 -0.502 0.000 1.342 83 I CA -0.489 60.492 61.300 -0.532 0.000 1.063 83 I CB 0.907 38.691 38.000 -0.361 0.000 1.331 83 I HN 0.682 nan 8.210 nan 0.000 0.427 84 R N 7.294 127.586 120.500 -0.345 0.000 2.566 84 R HA 0.471 4.811 4.340 -0.000 0.000 0.271 84 R C -1.603 174.643 176.300 -0.090 0.000 1.071 84 R CA -0.779 55.186 56.100 -0.225 0.000 0.915 84 R CB 2.566 32.737 30.300 -0.214 0.000 1.228 84 R HN 0.751 nan 8.270 nan 0.000 0.449 85 R N 4.012 124.469 120.500 -0.072 0.000 2.298 85 R HA 0.197 4.537 4.340 -0.000 0.000 0.310 85 R C 0.999 177.289 176.300 -0.018 0.000 1.068 85 R CA -0.332 55.740 56.100 -0.046 0.000 0.957 85 R CB 0.810 31.078 30.300 -0.054 0.000 1.003 85 R HN 0.465 nan 8.270 nan 0.000 0.454 86 I N 0.771 121.336 120.570 -0.009 0.000 2.641 86 I HA -0.071 4.099 4.170 -0.000 0.000 0.232 86 I C 1.257 177.358 176.117 -0.026 0.000 1.060 86 I CA 0.914 62.213 61.300 -0.002 0.000 1.417 86 I CB -0.948 37.056 38.000 0.008 0.000 1.227 86 I HN 0.438 nan 8.210 nan 0.000 0.434 87 S N 1.557 117.227 115.700 -0.051 0.000 2.572 87 S HA 0.216 4.686 4.470 -0.000 0.000 0.279 87 S C -0.343 174.223 174.600 -0.056 0.000 1.341 87 S CA -0.141 58.007 58.200 -0.086 0.000 1.043 87 S CB -0.031 63.075 63.200 -0.155 0.000 0.887 87 S HN 0.384 nan 8.310 nan 0.000 0.516 88 K N 3.133 123.503 120.400 -0.049 0.000 2.568 88 K HA 0.517 4.837 4.320 -0.000 0.000 0.273 88 K C -3.261 173.328 176.600 -0.019 0.000 0.951 88 K CA -2.204 54.066 56.287 -0.029 0.000 0.854 88 K CB 0.825 33.311 32.500 -0.023 0.000 1.424 88 K HN 0.239 nan 8.250 nan 0.000 0.427 89 P HA -0.071 nan 4.420 nan 0.000 0.261 89 P C 0.499 177.802 177.300 0.005 0.000 1.173 89 P CA 1.369 64.471 63.100 0.004 0.000 0.760 89 P CB 0.171 31.876 31.700 0.007 0.000 0.783 90 G N 2.074 110.881 108.800 0.013 0.000 2.246 90 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.273 90 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.273 90 G C 0.221 175.128 174.900 0.011 0.000 1.055 90 G CA 0.363 45.472 45.100 0.014 0.000 0.851 90 G HN 0.844 nan 8.290 nan 0.000 0.500 91 R N -1.073 119.432 120.500 0.008 0.000 2.179 91 R HA 0.057 4.397 4.340 -0.000 0.000 0.172 91 R C 0.181 176.466 176.300 -0.025 0.000 1.131 91 R CA -0.463 55.639 56.100 0.003 0.000 0.712 91 R CB -0.842 29.458 30.300 0.001 0.000 1.398 91 R HN 0.333 nan 8.270 nan 0.000 0.319 92 R N 0.642 121.125 120.500 -0.029 0.000 2.594 92 R HA 0.458 4.798 4.340 -0.000 0.000 0.272 92 R C -0.303 175.874 176.300 -0.206 0.000 1.074 92 R CA -0.552 55.452 56.100 -0.160 0.000 1.105 92 R CB 0.845 31.064 30.300 -0.135 0.000 1.008 92 R HN 0.091 nan 8.270 nan 0.000 0.472 93 V N 4.296 123.991 119.914 -0.364 0.000 2.398 93 V HA 0.251 4.371 4.120 -0.000 0.000 0.282 93 V C -1.089 174.831 176.094 -0.290 0.000 1.014 93 V CA -0.746 61.429 62.300 -0.208 0.000 0.838 93 V CB 0.432 32.198 31.823 -0.095 0.000 1.018 93 V HN 0.549 nan 8.190 nan 0.000 0.432 94 Y N 3.689 124.002 120.300 0.021 0.000 2.342 94 Y HA 0.706 5.256 4.550 -0.000 0.000 0.334 94 Y C 0.318 176.228 175.900 0.017 0.000 1.067 94 Y CA -0.899 57.213 58.100 0.019 0.000 1.128 94 Y CB 1.968 40.435 38.460 0.013 0.000 1.200 94 Y HN 0.495 nan 8.280 nan 0.000 0.464 95 V N -0.067 119.940 119.914 0.155 0.000 2.914 95 V HA 1.020 5.140 4.120 -0.000 0.000 0.314 95 V C -0.041 176.103 176.094 0.083 0.000 1.084 95 V CA -0.790 61.568 62.300 0.098 0.000 0.963 95 V CB 1.553 33.413 31.823 0.062 0.000 1.025 95 V HN 0.873 nan 8.190 nan 0.000 0.432 96 G N 0.658 109.493 108.800 0.058 0.000 2.502 96 G HA2 0.463 4.423 3.960 -0.000 0.000 0.305 96 G HA3 0.463 4.423 3.960 -0.000 0.000 0.305 96 G C 0.774 175.695 174.900 0.034 0.000 1.190 96 G CA -0.056 45.070 45.100 0.042 0.000 0.933 96 G HN 1.580 nan 8.290 nan 0.000 0.503 97 V N 0.480 120.411 119.914 0.027 0.000 2.277 97 V HA -0.262 3.858 4.120 -0.000 0.000 0.253 97 V C 2.599 178.705 176.094 0.020 0.000 1.067 97 V CA 2.943 65.257 62.300 0.023 0.000 1.047 97 V CB -0.501 31.333 31.823 0.017 0.000 0.649 97 V HN 0.805 nan 8.190 nan 0.000 0.447 98 K N 0.104 120.515 120.400 0.018 0.000 2.155 98 K HA -0.074 4.246 4.320 -0.000 0.000 0.203 98 K C 1.483 178.093 176.600 0.016 0.000 1.052 98 K CA 1.423 57.719 56.287 0.015 0.000 0.948 98 K CB -0.137 32.370 32.500 0.012 0.000 0.728 98 K HN 0.851 nan 8.250 nan 0.000 0.448 99 E N 1.127 121.339 120.200 0.021 0.000 2.336 99 E HA 0.143 4.493 4.350 -0.000 0.000 0.214 99 E C -0.306 176.310 176.600 0.026 0.000 1.144 99 E CA -0.150 56.264 56.400 0.023 0.000 1.294 99 E CB -0.109 29.607 29.700 0.027 0.000 1.263 99 E HN 0.174 nan 8.360 nan 0.000 0.439 100 I N 2.283 122.868 120.570 0.024 0.000 2.428 100 I HA 0.221 4.391 4.170 -0.000 0.000 0.289 100 I C -2.004 174.126 176.117 0.021 0.000 1.019 100 I CA -2.520 58.796 61.300 0.027 0.000 1.351 100 I CB 1.036 39.053 38.000 0.028 0.000 1.412 100 I HN 0.012 nan 8.210 nan 0.000 0.513 101 P HA 0.187 nan 4.420 nan 0.000 0.272 101 P C -1.343 175.965 177.300 0.013 0.000 1.223 101 P CA -0.423 62.688 63.100 0.018 0.000 0.784 101 P CB 0.503 32.220 31.700 0.028 0.000 0.923 102 R N 0.903 121.400 120.500 -0.004 0.000 2.477 102 R HA 0.365 4.705 4.340 -0.000 0.000 0.285 102 R C -1.098 175.177 176.300 -0.041 0.000 1.415 102 R CA -0.650 55.441 56.100 -0.014 0.000 1.446 102 R CB -0.629 29.658 30.300 -0.021 0.000 1.110 102 R HN 0.059 nan 8.270 nan 0.000 0.590 103 V N 2.863 122.762 119.914 -0.026 0.000 2.485 103 V HA 0.103 4.223 4.120 -0.000 0.000 0.287 103 V C 0.878 176.870 176.094 -0.169 0.000 1.022 103 V CA -0.402 61.854 62.300 -0.073 0.000 1.067 103 V CB 0.253 32.094 31.823 0.030 0.000 0.967 103 V HN 0.738 nan 8.190 nan 0.000 0.479 104 R N 4.253 124.552 120.500 -0.334 0.000 3.205 104 R HA -0.172 4.168 4.340 -0.000 0.000 0.249 104 R C 0.822 176.982 176.300 -0.232 0.000 0.937 104 R CA 0.399 56.234 56.100 -0.442 0.000 0.641 104 R CB -1.445 28.447 30.300 -0.679 0.000 1.114 104 R HN 0.744 nan 8.270 nan 0.000 0.451 105 R N -1.218 119.183 120.500 -0.166 0.000 3.569 105 R HA -0.279 4.061 4.340 -0.000 0.000 0.260 105 R C 1.236 177.496 176.300 -0.067 0.000 1.078 105 R CA 1.803 57.843 56.100 -0.101 0.000 0.716 105 R CB -1.897 28.345 30.300 -0.097 0.000 1.088 105 R HN 1.194 nan 8.270 nan 0.000 0.473 106 G N -1.768 106.999 108.800 -0.054 0.000 2.278 106 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.210 106 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.210 106 G C 0.769 175.677 174.900 0.014 0.000 1.000 106 G CA 0.085 45.176 45.100 -0.015 0.000 0.635 106 G HN 0.268 nan 8.290 nan 0.000 0.495 107 L N 1.094 122.322 121.223 0.009 0.000 2.375 107 L HA 0.388 4.728 4.340 -0.000 0.000 0.215 107 L C 1.820 178.800 176.870 0.184 0.000 1.108 107 L CA 0.846 55.733 54.840 0.078 0.000 0.830 107 L CB -0.482 41.615 42.059 0.064 0.000 0.959 107 L HN 0.381 nan 8.230 nan 0.000 0.457 108 G N 0.705 109.599 108.800 0.157 0.000 2.552 108 G HA2 0.649 4.609 3.960 -0.000 0.000 0.318 108 G HA3 0.649 4.609 3.960 -0.000 0.000 0.318 108 G C -0.590 174.464 174.900 0.257 0.000 1.240 108 G CA -0.514 44.781 45.100 0.325 0.000 1.002 108 G HN 0.107 nan 8.290 nan 0.000 0.493 109 I N -3.498 117.271 120.570 0.332 0.000 3.108 109 I HA 0.890 5.060 4.170 -0.000 0.000 0.312 109 I C -0.437 175.802 176.117 0.203 0.000 1.095 109 I CA -1.590 59.846 61.300 0.227 0.000 1.000 109 I CB 2.569 40.709 38.000 0.234 0.000 1.229 109 I HN 0.644 nan 8.210 nan 0.000 0.454 110 A N 4.113 127.016 122.820 0.139 0.000 2.357 110 A HA 0.727 5.047 4.320 -0.000 0.000 0.295 110 A C -0.837 176.806 177.584 0.098 0.000 1.121 110 A CA -0.449 51.659 52.037 0.118 0.000 0.742 110 A CB 0.709 19.763 19.000 0.090 0.000 1.181 110 A HN 0.669 nan 8.150 nan 0.000 0.454 111 I N 4.090 124.718 120.570 0.097 0.000 2.312 111 I HA 0.373 4.543 4.170 -0.000 0.000 0.291 111 I C -0.346 175.819 176.117 0.081 0.000 1.031 111 I CA -0.162 61.189 61.300 0.086 0.000 1.293 111 I CB 0.799 38.847 38.000 0.079 0.000 1.403 111 I HN 0.634 nan 8.210 nan 0.000 0.484 112 L N 3.883 125.155 121.223 0.082 0.000 2.436 112 L HA 0.656 4.996 4.340 -0.000 0.000 0.268 112 L C -0.123 176.798 176.870 0.086 0.000 0.974 112 L CA -0.674 54.214 54.840 0.080 0.000 0.826 112 L CB 1.904 44.000 42.059 0.061 0.000 1.291 112 L HN 0.530 nan 8.230 nan 0.000 0.406 113 S N 1.996 117.754 115.700 0.097 0.000 2.565 113 S HA 0.697 5.167 4.470 -0.000 0.000 0.276 113 S C 0.200 174.819 174.600 0.032 0.000 1.326 113 S CA 0.407 58.638 58.200 0.052 0.000 1.045 113 S CB 1.163 64.349 63.200 -0.023 0.000 0.918 113 S HN 0.974 nan 8.310 nan 0.000 0.505 114 T N -0.567 113.996 114.554 0.015 0.000 2.773 114 T HA 0.515 4.865 4.350 -0.000 0.000 0.278 114 T C 1.081 175.780 174.700 -0.001 0.000 1.011 114 T CA -0.154 61.958 62.100 0.020 0.000 1.014 114 T CB 0.743 69.626 68.868 0.025 0.000 1.293 114 T HN 0.831 nan 8.240 nan 0.000 0.554 115 S N -0.672 115.029 115.700 0.003 0.000 2.522 115 S HA 0.102 4.572 4.470 -0.000 0.000 0.227 115 S C 1.116 175.711 174.600 -0.008 0.000 0.986 115 S CA 0.090 58.285 58.200 -0.008 0.000 0.929 115 S CB -0.515 62.682 63.200 -0.006 0.000 0.769 115 S HN 0.706 nan 8.310 nan 0.000 0.529 116 K N 1.473 121.873 120.400 -0.001 0.000 2.440 116 K HA 0.443 4.763 4.320 -0.000 0.000 0.206 116 K C 0.641 177.242 176.600 0.003 0.000 1.025 116 K CA 0.137 56.425 56.287 0.002 0.000 1.135 116 K CB 0.539 33.043 32.500 0.007 0.000 0.856 116 K HN 0.471 nan 8.250 nan 0.000 0.502 117 G N 0.261 109.059 108.800 -0.003 0.000 2.592 117 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.684 117 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.684 117 G C -0.871 174.037 174.900 0.013 0.000 1.291 117 G CA -1.098 44.002 45.100 0.000 0.000 0.891 117 G HN -0.059 nan 8.290 nan 0.000 0.544 118 V N 1.216 121.150 119.914 0.032 0.000 2.530 118 V HA 0.669 4.789 4.120 -0.000 0.000 0.282 118 V C 0.988 177.118 176.094 0.060 0.000 1.048 118 V CA 0.091 62.432 62.300 0.068 0.000 0.997 118 V CB 0.624 32.521 31.823 0.124 0.000 0.987 118 V HN 0.722 nan 8.190 nan 0.000 0.477 119 L N 3.267 124.527 121.223 0.061 0.000 2.251 119 L HA 0.734 5.074 4.340 -0.000 0.000 0.244 119 L C 0.176 177.078 176.870 0.055 0.000 1.095 119 L CA -0.830 54.039 54.840 0.050 0.000 0.910 119 L CB 2.452 44.535 42.059 0.039 0.000 1.516 119 L HN 0.661 nan 8.230 nan 0.000 0.429 120 T N -4.266 110.315 114.554 0.046 0.000 2.948 120 T HA 0.208 4.558 4.350 -0.000 0.000 0.285 120 T C 0.550 175.277 174.700 0.046 0.000 1.019 120 T CA -0.316 61.815 62.100 0.051 0.000 1.013 120 T CB 1.488 70.380 68.868 0.041 0.000 1.117 120 T HN 0.720 nan 8.240 nan 0.000 0.533 121 D N 1.405 121.836 120.400 0.051 0.000 2.103 121 D HA -0.242 4.398 4.640 -0.000 0.000 0.190 121 D C 1.870 178.189 176.300 0.031 0.000 0.997 121 D CA 1.395 55.420 54.000 0.042 0.000 0.833 121 D CB -0.471 40.354 40.800 0.043 0.000 0.961 121 D HN 0.641 nan 8.370 nan 0.000 0.447 122 R N 0.563 121.079 120.500 0.027 0.000 2.103 122 R HA -0.173 4.167 4.340 -0.000 0.000 0.234 122 R C 2.587 178.898 176.300 0.019 0.000 1.132 122 R CA 1.657 57.768 56.100 0.019 0.000 0.925 122 R CB -0.645 29.664 30.300 0.015 0.000 0.842 122 R HN 0.384 nan 8.270 nan 0.000 0.430 123 E N -0.084 120.128 120.200 0.020 0.000 2.208 123 E HA -0.268 4.082 4.350 -0.000 0.000 0.202 123 E C 1.729 178.341 176.600 0.021 0.000 1.014 123 E CA 1.601 58.013 56.400 0.019 0.000 0.819 123 E CB 0.012 29.726 29.700 0.023 0.000 0.735 123 E HN 0.456 nan 8.360 nan 0.000 0.469 124 A N 0.139 122.973 122.820 0.024 0.000 1.924 124 A HA 0.054 4.374 4.320 -0.000 0.000 0.211 124 A C 1.992 179.588 177.584 0.021 0.000 1.198 124 A CA 0.421 52.473 52.037 0.025 0.000 0.657 124 A CB -0.077 18.942 19.000 0.031 0.000 0.852 124 A HN 0.060 nan 8.150 nan 0.000 0.454 125 R N 0.027 120.539 120.500 0.020 0.000 2.193 125 R HA -0.118 4.222 4.340 -0.000 0.000 0.229 125 R C 2.207 178.514 176.300 0.013 0.000 1.110 125 R CA 1.473 57.583 56.100 0.016 0.000 0.988 125 R CB -0.151 30.158 30.300 0.015 0.000 0.871 125 R HN 0.618 nan 8.270 nan 0.000 0.458 126 K N 1.058 121.466 120.400 0.013 0.000 2.062 126 K HA -0.082 4.238 4.320 -0.000 0.000 0.205 126 K C 1.517 178.123 176.600 0.010 0.000 1.051 126 K CA 1.057 57.350 56.287 0.010 0.000 0.941 126 K CB 0.094 32.600 32.500 0.010 0.000 0.719 126 K HN 0.168 nan 8.250 nan 0.000 0.440 127 L N 0.803 122.033 121.223 0.012 0.000 2.591 127 L HA 0.156 4.496 4.340 -0.000 0.000 0.228 127 L C 0.757 177.633 176.870 0.011 0.000 1.133 127 L CA 0.369 55.215 54.840 0.011 0.000 0.880 127 L CB -0.214 41.852 42.059 0.012 0.000 1.033 127 L HN 0.544 nan 8.230 nan 0.000 0.450 128 G N 1.626 110.433 108.800 0.011 0.000 2.323 128 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.292 128 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.292 128 G C 0.102 175.010 174.900 0.013 0.000 1.040 128 G CA 0.580 45.687 45.100 0.011 0.000 0.942 128 G HN 0.350 nan 8.290 nan 0.000 0.506 129 V N -3.626 116.298 119.914 0.016 0.000 3.156 129 V HA 1.104 5.224 4.120 -0.000 0.000 0.311 129 V C 0.570 176.680 176.094 0.027 0.000 1.208 129 V CA -0.105 62.206 62.300 0.019 0.000 1.063 129 V CB 1.819 33.653 31.823 0.017 0.000 1.098 129 V HN 1.478 nan 8.190 nan 0.000 0.452 130 G N -2.040 106.779 108.800 0.033 0.000 2.866 130 G HA2 0.962 4.922 3.960 -0.000 0.000 0.289 130 G HA3 0.962 4.922 3.960 -0.000 0.000 0.289 130 G C -0.359 174.577 174.900 0.061 0.000 1.396 130 G CA -0.211 44.917 45.100 0.047 0.000 0.848 130 G HN 1.904 nan 8.290 nan 0.000 0.515 131 G N -1.323 107.531 108.800 0.089 0.000 2.356 131 G HA2 0.410 4.370 3.960 -0.000 0.000 0.281 131 G HA3 0.410 4.370 3.960 -0.000 0.000 0.281 131 G C -1.358 173.634 174.900 0.154 0.000 1.246 131 G CA -0.298 44.880 45.100 0.129 0.000 0.889 131 G HN 0.732 nan 8.290 nan 0.000 0.486 132 E N 0.642 120.918 120.200 0.127 0.000 2.104 132 E HA 0.307 4.657 4.350 -0.000 0.000 0.278 132 E C 0.083 176.661 176.600 -0.037 0.000 1.127 132 E CA -0.445 55.927 56.400 -0.046 0.000 0.897 132 E CB 0.331 29.979 29.700 -0.087 0.000 1.043 132 E HN 0.410 nan 8.360 nan 0.000 0.410 133 L N 7.008 128.196 121.223 -0.057 0.000 2.600 133 L HA 0.021 4.361 4.340 -0.000 0.000 0.278 133 L C 0.835 177.695 176.870 -0.016 0.000 1.139 133 L CA 0.028 54.861 54.840 -0.013 0.000 0.933 133 L CB 0.232 42.285 42.059 -0.009 0.000 1.266 133 L HN 0.855 nan 8.230 nan 0.000 0.471 134 I N 4.000 124.584 120.570 0.024 0.000 2.235 134 I HA -0.111 4.059 4.170 -0.000 0.000 0.241 134 I C 0.872 176.991 176.117 0.004 0.000 1.085 134 I CA 0.776 62.091 61.300 0.026 0.000 1.378 134 I CB 0.062 38.101 38.000 0.066 0.000 1.076 134 I HN 0.711 nan 8.210 nan 0.000 0.415 135 C N -0.336 118.977 119.300 0.021 0.000 3.312 135 C HA 0.543 5.003 4.460 -0.000 0.000 0.332 135 C C -1.118 173.911 174.990 0.066 0.000 1.340 135 C CA -0.998 58.032 59.018 0.020 0.000 1.265 135 C CB 1.106 28.835 27.740 -0.019 0.000 1.563 135 C HN 0.478 nan 8.230 nan 0.000 0.471 136 E N 1.472 121.731 120.200 0.098 0.000 2.212 136 E HA 0.812 5.162 4.350 -0.000 0.000 0.268 136 E C -1.118 175.602 176.600 0.200 0.000 0.902 136 E CA -0.710 55.803 56.400 0.188 0.000 0.779 136 E CB 2.050 31.903 29.700 0.255 0.000 1.172 136 E HN 0.714 nan 8.360 nan 0.000 0.409 137 V N 2.537 122.603 119.914 0.253 0.000 3.040 137 V HA 0.640 4.760 4.120 -0.000 0.000 0.312 137 V C -0.553 175.728 176.094 0.312 0.000 1.115 137 V CA -0.721 61.642 62.300 0.106 0.000 0.998 137 V CB 1.404 33.217 31.823 -0.016 0.000 1.042 137 V HN 0.965 nan 8.190 nan 0.000 0.433 138 W N 0.000 121.225 121.300 -0.125 0.000 2.388 138 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 138 W CA 0.000 57.356 57.345 0.018 0.000 1.226 138 W CB 0.000 29.527 29.460 0.112 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535