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 3eub_1_S DATA FIRST_RESID 3 DATA SEQUENCE ADELVFFVNG KKVVEKNADP ETTLLAYLRR KLGLRGTKLG CGEGGCGACT DATA SEQUENCE VMLSKYDRLQ DKIIHFSANA CLAPICTLHH VAVTTVEGIG STKTRLHPVQ DATA SEQUENCE ERIAKSHGSQ CGFCTPGIVM SMYTLLRNQP EPTVEEIEDA FQGNLCRCTG DATA SEQUENCE YRPILQGFRT F 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.574 177.584 -0.017 0.000 1.274 3 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 3 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 4 D N 1.123 121.503 120.400 -0.032 0.000 2.363 4 D HA 0.198 4.838 4.640 -0.000 0.000 0.240 4 D C 0.017 176.295 176.300 -0.037 0.000 1.236 4 D CA 0.342 54.316 54.000 -0.043 0.000 0.927 4 D CB 0.758 41.509 40.800 -0.081 0.000 1.150 4 D HN 0.588 nan 8.370 nan 0.000 0.458 5 E N 0.074 120.258 120.200 -0.027 0.000 2.313 5 E HA 0.301 4.651 4.350 -0.000 0.000 0.272 5 E C -0.576 176.028 176.600 0.006 0.000 1.038 5 E CA -0.702 55.699 56.400 0.002 0.000 0.863 5 E CB 1.454 31.170 29.700 0.026 0.000 1.060 5 E HN 0.111 nan 8.360 nan 0.000 0.402 6 L N 3.172 124.428 121.223 0.054 0.000 2.282 6 L HA 0.333 4.673 4.340 -0.000 0.000 0.288 6 L C -1.284 175.705 176.870 0.197 0.000 1.033 6 L CA -0.549 54.385 54.840 0.157 0.000 0.807 6 L CB 1.471 43.608 42.059 0.130 0.000 1.209 6 L HN 0.252 nan 8.230 nan 0.000 0.423 7 V N 6.967 127.054 119.914 0.289 0.000 2.443 7 V HA 0.589 4.709 4.120 -0.000 0.000 0.293 7 V C -0.472 175.647 176.094 0.042 0.000 1.021 7 V CA -0.402 61.901 62.300 0.006 0.000 0.848 7 V CB 0.929 32.711 31.823 -0.069 0.000 0.998 7 V HN 0.728 nan 8.190 nan 0.000 0.424 8 F N 2.601 122.473 119.950 -0.129 0.000 2.754 8 F HA 0.890 5.417 4.527 -0.000 0.000 0.320 8 F C -1.713 174.050 175.800 -0.062 0.000 1.156 8 F CA -1.376 56.623 58.000 -0.002 0.000 0.950 8 F CB 1.471 40.459 39.000 -0.020 0.000 1.388 8 F HN 0.226 nan 8.300 nan 0.000 0.485 9 F N 0.789 120.816 119.950 0.127 0.000 2.522 9 F HA 0.764 5.291 4.527 -0.000 0.000 0.324 9 F C -0.632 175.220 175.800 0.087 0.000 1.077 9 F CA -1.199 56.812 58.000 0.017 0.000 0.944 9 F CB 2.348 41.368 39.000 0.034 0.000 1.175 9 F HN 0.352 nan 8.300 nan 0.000 0.468 10 V N 2.776 122.784 119.914 0.156 0.000 2.524 10 V HA 0.289 4.409 4.120 -0.000 0.000 0.297 10 V C -0.752 175.411 176.094 0.115 0.000 1.035 10 V CA -1.416 60.969 62.300 0.142 0.000 0.867 10 V CB 1.457 33.341 31.823 0.101 0.000 1.004 10 V HN 0.811 nan 8.190 nan 0.000 0.426 11 N N 3.692 122.455 118.700 0.105 0.000 2.725 11 N HA -0.206 4.534 4.740 -0.000 0.000 0.251 11 N C 1.232 176.805 175.510 0.105 0.000 1.031 11 N CA 1.504 54.597 53.050 0.071 0.000 0.720 11 N CB -1.021 37.486 38.487 0.034 0.000 0.930 11 N HN 1.645 nan 8.380 nan 0.000 0.543 12 G N -1.243 107.657 108.800 0.167 0.000 2.180 12 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.263 12 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.263 12 G C 0.075 175.187 174.900 0.353 0.000 0.989 12 G CA 1.172 46.400 45.100 0.213 0.000 0.692 12 G HN 0.720 nan 8.290 nan 0.000 0.526 13 K N 0.182 120.750 120.400 0.281 0.000 2.323 13 K HA 0.563 4.883 4.320 -0.000 0.000 0.259 13 K C 0.320 176.779 176.600 -0.234 0.000 0.947 13 K CA -0.921 55.425 56.287 0.098 0.000 0.819 13 K CB 0.880 33.390 32.500 0.017 0.000 1.109 13 K HN 0.144 nan 8.250 nan 0.000 0.429 14 K N 2.702 122.756 120.400 -0.577 0.000 2.350 14 K HA 0.196 4.516 4.320 -0.000 0.000 0.279 14 K C -1.134 175.064 176.600 -0.670 0.000 1.027 14 K CA -0.395 55.168 56.287 -1.206 0.000 0.969 14 K CB 0.717 32.643 32.500 -0.958 0.000 0.954 14 K HN 0.316 nan 8.250 nan 0.000 0.474 15 V N 5.096 124.557 119.914 -0.756 0.000 2.444 15 V HA 0.245 4.365 4.120 -0.000 0.000 0.294 15 V C -0.812 174.991 176.094 -0.484 0.000 1.022 15 V CA -0.948 61.002 62.300 -0.583 0.000 0.850 15 V CB 1.739 33.037 31.823 -0.875 0.000 0.992 15 V HN 0.528 nan 8.190 nan 0.000 0.426 16 V N 3.878 123.634 119.914 -0.262 0.000 2.275 16 V HA 0.366 4.486 4.120 -0.000 0.000 0.272 16 V C -0.013 176.044 176.094 -0.063 0.000 1.028 16 V CA -0.584 61.629 62.300 -0.145 0.000 0.810 16 V CB 1.274 33.040 31.823 -0.095 0.000 1.043 16 V HN 0.924 nan 8.190 nan 0.000 0.453 17 E N 3.871 124.056 120.200 -0.025 0.000 2.089 17 E HA 0.281 4.631 4.350 -0.000 0.000 0.284 17 E C 0.745 177.374 176.600 0.048 0.000 1.023 17 E CA 0.003 56.438 56.400 0.059 0.000 0.819 17 E CB 1.080 30.845 29.700 0.109 0.000 1.076 17 E HN 0.514 nan 8.360 nan 0.000 0.396 18 K N 3.029 123.454 120.400 0.041 0.000 2.305 18 K HA 0.135 4.455 4.320 -0.000 0.000 0.199 18 K C 0.043 176.661 176.600 0.029 0.000 1.047 18 K CA 0.375 56.677 56.287 0.027 0.000 0.976 18 K CB 0.384 32.894 32.500 0.018 0.000 0.765 18 K HN 0.348 nan 8.250 nan 0.000 0.474 19 N N 0.875 119.603 118.700 0.047 0.000 2.541 19 N HA 0.140 4.880 4.740 -0.000 0.000 0.297 19 N C -1.087 174.458 175.510 0.058 0.000 1.503 19 N CA -0.110 52.967 53.050 0.044 0.000 0.919 19 N CB 1.240 39.753 38.487 0.043 0.000 1.305 19 N HN 0.029 nan 8.380 nan 0.000 0.501 20 A N 0.653 123.505 122.820 0.053 0.000 2.561 20 A HA -0.040 4.280 4.320 -0.000 0.000 0.251 20 A C 0.428 178.036 177.584 0.040 0.000 1.062 20 A CA 0.330 52.400 52.037 0.054 0.000 0.761 20 A CB 0.169 19.182 19.000 0.021 0.000 0.986 20 A HN 0.209 nan 8.150 nan 0.000 0.510 21 D N 3.391 123.825 120.400 0.056 0.000 2.308 21 D HA 0.236 4.876 4.640 -0.000 0.000 0.251 21 D C -1.514 174.799 176.300 0.022 0.000 1.127 21 D CA -1.606 52.417 54.000 0.039 0.000 0.876 21 D CB 1.349 42.179 40.800 0.050 0.000 1.176 21 D HN 0.199 nan 8.370 nan 0.000 0.446 22 P HA -0.082 nan 4.420 nan 0.000 0.218 22 P C 0.512 177.813 177.300 0.000 0.000 1.148 22 P CA 1.002 64.099 63.100 -0.004 0.000 0.822 22 P CB 0.300 31.997 31.700 -0.005 0.000 0.784 23 E N -1.378 118.830 120.200 0.012 0.000 2.502 23 E HA 0.010 4.360 4.350 -0.000 0.000 0.194 23 E C -0.033 176.584 176.600 0.027 0.000 1.062 23 E CA 0.275 56.685 56.400 0.017 0.000 0.867 23 E CB -0.386 29.325 29.700 0.019 0.000 0.888 23 E HN 0.222 nan 8.360 nan 0.000 0.510 24 T N 2.132 116.708 114.554 0.036 0.000 2.779 24 T HA 0.074 4.424 4.350 -0.000 0.000 0.296 24 T C 0.379 175.101 174.700 0.037 0.000 0.938 24 T CA -0.267 61.871 62.100 0.063 0.000 1.119 24 T CB 0.889 69.829 68.868 0.120 0.000 0.891 24 T HN 0.147 nan 8.240 nan 0.000 0.526 25 T N 1.754 116.338 114.554 0.049 0.000 2.899 25 T HA 0.217 4.567 4.350 -0.000 0.000 0.295 25 T C 1.399 176.129 174.700 0.050 0.000 1.033 25 T CA -0.967 61.152 62.100 0.032 0.000 1.084 25 T CB 0.637 69.528 68.868 0.039 0.000 0.979 25 T HN 0.270 nan 8.240 nan 0.000 0.532 26 L N 2.106 123.331 121.223 0.003 0.000 2.079 26 L HA 0.032 4.372 4.340 -0.000 0.000 0.210 26 L C 2.099 179.028 176.870 0.097 0.000 1.081 26 L CA 1.599 56.451 54.840 0.019 0.000 0.752 26 L CB -1.367 40.667 42.059 -0.040 0.000 0.896 26 L HN 0.828 nan 8.230 nan 0.000 0.433 27 L N -0.135 121.129 121.223 0.068 0.000 1.994 27 L HA -0.061 4.279 4.340 -0.000 0.000 0.208 27 L C 2.486 179.405 176.870 0.083 0.000 1.071 27 L CA 2.189 57.068 54.840 0.065 0.000 0.745 27 L CB -1.150 40.937 42.059 0.047 0.000 0.892 27 L HN 0.227 nan 8.230 nan 0.000 0.431 28 A N -1.591 121.283 122.820 0.090 0.000 1.933 28 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 28 A C 2.303 179.952 177.584 0.108 0.000 1.175 28 A CA 1.746 53.833 52.037 0.083 0.000 0.628 28 A CB -1.222 17.825 19.000 0.078 0.000 0.814 28 A HN 0.642 nan 8.150 nan 0.000 0.444 29 Y N 0.452 120.778 120.300 0.044 0.000 2.181 29 Y HA -0.167 4.383 4.550 -0.000 0.000 0.288 29 Y C 2.051 177.992 175.900 0.069 0.000 1.146 29 Y CA 1.911 60.053 58.100 0.070 0.000 1.164 29 Y CB -0.171 38.360 38.460 0.118 0.000 0.982 29 Y HN 0.238 nan 8.280 nan 0.000 0.515 30 L N -0.619 120.744 121.223 0.233 0.000 2.017 30 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 30 L C 2.582 179.471 176.870 0.033 0.000 1.073 30 L CA 1.510 56.432 54.840 0.137 0.000 0.745 30 L CB -0.543 41.589 42.059 0.121 0.000 0.894 30 L HN 0.107 nan 8.230 nan 0.000 0.432 31 R N -0.274 120.243 120.500 0.027 0.000 2.066 31 R HA -0.070 4.270 4.340 -0.000 0.000 0.232 31 R C 2.336 178.622 176.300 -0.024 0.000 1.131 31 R CA 1.289 57.392 56.100 0.004 0.000 0.955 31 R CB -0.089 30.221 30.300 0.017 0.000 0.851 31 R HN 0.314 nan 8.270 nan 0.000 0.432 32 R N -0.646 119.826 120.500 -0.045 0.000 2.250 32 R HA 0.119 4.459 4.340 -0.000 0.000 0.194 32 R C 2.034 178.255 176.300 -0.131 0.000 0.927 32 R CA 0.073 56.134 56.100 -0.065 0.000 1.052 32 R CB 0.366 30.642 30.300 -0.039 0.000 1.055 32 R HN -0.102 nan 8.270 nan 0.000 0.537 33 K N 0.713 120.967 120.400 -0.243 0.000 2.214 33 K HA 0.148 4.468 4.320 -0.000 0.000 0.201 33 K C 1.657 178.085 176.600 -0.287 0.000 1.049 33 K CA 0.854 56.918 56.287 -0.371 0.000 0.978 33 K CB 0.415 32.418 32.500 -0.828 0.000 0.842 33 K HN 0.119 nan 8.250 nan 0.000 0.474 34 L N -0.943 120.144 121.223 -0.228 0.000 2.463 34 L HA 0.176 4.516 4.340 -0.000 0.000 0.219 34 L C 1.009 177.842 176.870 -0.063 0.000 1.088 34 L CA 0.604 55.376 54.840 -0.114 0.000 0.849 34 L CB 0.261 42.303 42.059 -0.028 0.000 1.012 34 L HN 0.385 nan 8.230 nan 0.000 0.468 35 G N 1.058 109.824 108.800 -0.055 0.000 2.137 35 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.237 35 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.237 35 G C 0.065 174.954 174.900 -0.019 0.000 1.002 35 G CA -0.252 44.827 45.100 -0.035 0.000 0.702 35 G HN 0.199 nan 8.290 nan 0.000 0.515 36 L N -0.017 121.201 121.223 -0.009 0.000 2.302 36 L HA 0.512 4.852 4.340 -0.000 0.000 0.285 36 L C 1.564 178.429 176.870 -0.007 0.000 1.090 36 L CA -0.636 54.202 54.840 -0.004 0.000 0.866 36 L CB 0.952 43.017 42.059 0.010 0.000 1.244 36 L HN 0.071 nan 8.230 nan 0.000 0.435 37 R N 1.391 121.883 120.500 -0.014 0.000 2.334 37 R HA 0.096 4.436 4.340 -0.000 0.000 0.216 37 R C 2.056 178.329 176.300 -0.046 0.000 0.905 37 R CA 0.362 56.451 56.100 -0.019 0.000 1.064 37 R CB 0.324 30.620 30.300 -0.007 0.000 1.046 37 R HN 0.790 nan 8.270 nan 0.000 0.508 38 G N 0.075 108.847 108.800 -0.048 0.000 2.450 38 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.220 38 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.220 38 G C 0.424 175.260 174.900 -0.107 0.000 1.130 38 G CA 0.744 45.801 45.100 -0.073 0.000 0.760 38 G HN 0.220 nan 8.290 nan 0.000 0.557 39 T N 2.317 116.824 114.554 -0.078 0.000 2.794 39 T HA 0.424 4.774 4.350 -0.000 0.000 0.296 39 T C -0.111 174.523 174.700 -0.110 0.000 0.949 39 T CA -0.152 61.899 62.100 -0.082 0.000 1.101 39 T CB 1.379 70.228 68.868 -0.032 0.000 0.905 39 T HN 0.010 nan 8.240 nan 0.000 0.516 40 K N 2.422 122.714 120.400 -0.180 0.000 2.203 40 K HA 0.439 4.759 4.320 -0.000 0.000 0.251 40 K C -0.572 175.999 176.600 -0.048 0.000 0.944 40 K CA -1.131 55.014 56.287 -0.237 0.000 0.829 40 K CB 2.288 34.319 32.500 -0.783 0.000 1.125 40 K HN 0.387 nan 8.250 nan 0.000 0.430 41 L N 1.580 122.849 121.223 0.077 0.000 2.278 41 L HA 0.326 4.666 4.340 -0.000 0.000 0.287 41 L C 0.870 177.886 176.870 0.244 0.000 1.072 41 L CA 0.686 55.606 54.840 0.133 0.000 0.819 41 L CB 0.802 42.935 42.059 0.123 0.000 1.176 41 L HN 0.859 nan 8.230 nan 0.000 0.435 42 G N 2.540 111.453 108.800 0.187 0.000 2.743 42 G HA2 0.076 4.036 3.960 -0.000 0.000 0.206 42 G HA3 0.076 4.036 3.960 -0.000 0.000 0.206 42 G C 0.787 175.761 174.900 0.123 0.000 1.115 42 G CA 0.702 45.923 45.100 0.203 0.000 0.782 42 G HN 0.925 nan 8.290 nan 0.000 0.524 43 C N -3.852 115.504 119.300 0.094 0.000 5.104 43 C HA 0.514 4.974 4.460 -0.000 0.000 0.453 43 C C 1.841 176.865 174.990 0.056 0.000 1.444 43 C CA 0.369 59.428 59.018 0.069 0.000 2.266 43 C CB 0.016 27.796 27.740 0.065 0.000 3.033 43 C HN 1.500 nan 8.230 nan 0.000 0.539 44 G N 2.718 111.553 108.800 0.058 0.000 2.203 44 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.263 44 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.263 44 G C 0.125 175.049 174.900 0.040 0.000 1.012 44 G CA 1.432 46.561 45.100 0.047 0.000 0.749 44 G HN 1.359 nan 8.290 nan 0.000 0.512 45 E N -2.659 117.566 120.200 0.042 0.000 2.858 45 E HA 0.437 4.787 4.350 -0.000 0.000 0.195 45 E C 1.268 177.891 176.600 0.038 0.000 0.952 45 E CA 0.187 56.609 56.400 0.036 0.000 1.294 45 E CB 0.133 29.853 29.700 0.033 0.000 1.048 45 E HN 1.569 nan 8.360 nan 0.000 0.485 46 G N 0.158 108.984 108.800 0.043 0.000 2.157 46 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.248 46 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.248 46 G C 0.839 175.769 174.900 0.050 0.000 0.979 46 G CA 0.123 45.249 45.100 0.044 0.000 0.650 46 G HN 0.630 nan 8.290 nan 0.000 0.529 47 G N -0.689 108.144 108.800 0.055 0.000 2.673 47 G HA2 0.234 4.194 3.960 -0.000 0.000 0.208 47 G HA3 0.234 4.194 3.960 -0.000 0.000 0.208 47 G C 1.870 176.816 174.900 0.076 0.000 1.128 47 G CA 1.786 46.922 45.100 0.059 0.000 0.805 47 G HN 1.464 nan 8.290 nan 0.000 0.526 48 C N -1.008 118.342 119.300 0.084 0.000 2.791 48 C HA 0.532 4.992 4.460 -0.000 0.000 0.288 48 C C 2.281 177.339 174.990 0.114 0.000 1.271 48 C CA 0.685 59.766 59.018 0.105 0.000 1.726 48 C CB -0.274 27.532 27.740 0.109 0.000 2.145 48 C HN 1.147 nan 8.230 nan 0.000 0.572 49 G N 0.933 109.791 108.800 0.096 0.000 2.168 49 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.257 49 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.257 49 G C 1.220 176.170 174.900 0.083 0.000 0.997 49 G CA 0.843 46.000 45.100 0.094 0.000 0.708 49 G HN 1.433 nan 8.290 nan 0.000 0.520 50 A N -0.354 122.512 122.820 0.077 0.000 1.972 50 A HA 0.060 4.380 4.320 -0.000 0.000 0.219 50 A C 2.459 180.034 177.584 -0.015 0.000 1.169 50 A CA 2.293 54.350 52.037 0.033 0.000 0.635 50 A CB -0.805 18.233 19.000 0.063 0.000 0.810 50 A HN 1.857 nan 8.150 nan 0.000 0.446 51 C N -0.758 118.550 119.300 0.013 0.000 2.396 51 C HA 0.424 4.884 4.460 -0.000 0.000 0.334 51 C C 0.619 175.616 174.990 0.011 0.000 1.313 51 C CA -0.610 58.410 59.018 0.003 0.000 1.719 51 C CB -2.397 25.357 27.740 0.023 0.000 1.893 51 C HN 0.311 nan 8.230 nan 0.000 0.589 52 T N 2.633 117.197 114.554 0.017 0.000 2.814 52 T HA 0.462 4.812 4.350 -0.000 0.000 0.297 52 T C 0.428 175.130 174.700 0.003 0.000 0.956 52 T CA 0.243 62.357 62.100 0.023 0.000 1.123 52 T CB 0.914 69.810 68.868 0.046 0.000 0.902 52 T HN 0.746 nan 8.240 nan 0.000 0.528 53 V N 1.527 121.437 119.914 -0.007 0.000 3.158 53 V HA 0.723 4.843 4.120 -0.000 0.000 0.315 53 V C -0.352 175.715 176.094 -0.045 0.000 1.148 53 V CA -1.487 60.798 62.300 -0.026 0.000 1.042 53 V CB 2.165 33.973 31.823 -0.025 0.000 1.101 53 V HN 0.847 nan 8.190 nan 0.000 0.448 54 M N 1.945 121.517 119.600 -0.046 0.000 2.363 54 M HA 0.629 5.109 4.480 -0.000 0.000 0.343 54 M C -1.586 174.615 176.300 -0.164 0.000 1.165 54 M CA -0.616 54.636 55.300 -0.080 0.000 1.046 54 M CB 1.321 33.946 32.600 0.041 0.000 1.648 54 M HN 0.708 nan 8.290 nan 0.000 0.452 55 L N 2.769 123.752 121.223 -0.400 0.000 2.346 55 L HA 0.596 4.936 4.340 -0.000 0.000 0.274 55 L C -0.721 175.880 176.870 -0.448 0.000 1.007 55 L CA -0.641 53.906 54.840 -0.488 0.000 0.818 55 L CB 2.292 43.872 42.059 -0.799 0.000 1.284 55 L HN 0.676 nan 8.230 nan 0.000 0.424 56 S N 1.990 117.568 115.700 -0.203 0.000 2.557 56 S HA 0.632 5.102 4.470 -0.000 0.000 0.291 56 S C -1.090 173.468 174.600 -0.070 0.000 1.116 56 S CA -0.894 57.211 58.200 -0.158 0.000 0.992 56 S CB 2.021 65.182 63.200 -0.065 0.000 1.028 56 S HN 0.623 nan 8.310 nan 0.000 0.484 57 K N 0.903 121.279 120.400 -0.040 0.000 2.508 57 K HA 0.473 4.793 4.320 -0.000 0.000 0.260 57 K C -1.586 175.028 176.600 0.022 0.000 0.949 57 K CA -1.014 55.297 56.287 0.041 0.000 0.834 57 K CB 1.308 33.877 32.500 0.116 0.000 1.365 57 K HN 0.519 nan 8.250 nan 0.000 0.437 58 Y N 1.766 122.035 120.300 -0.052 0.000 2.402 58 Y HA 0.115 4.665 4.550 -0.000 0.000 0.333 58 Y C -0.539 175.343 175.900 -0.030 0.000 1.076 58 Y CA 0.078 58.145 58.100 -0.056 0.000 1.299 58 Y CB 0.904 39.326 38.460 -0.064 0.000 1.197 58 Y HN 0.722 nan 8.280 nan 0.000 0.517 59 D N 5.727 125.779 120.400 -0.579 0.000 2.313 59 D HA 0.164 4.804 4.640 -0.000 0.000 0.239 59 D C 0.433 176.378 176.300 -0.592 0.000 1.142 59 D CA -0.290 53.460 54.000 -0.416 0.000 0.847 59 D CB 0.759 41.394 40.800 -0.274 0.000 1.082 59 D HN 0.604 nan 8.370 nan 0.000 0.480 60 R N 3.306 123.682 120.500 -0.206 0.000 2.362 60 R HA -0.014 4.326 4.340 -0.000 0.000 0.204 60 R C 0.257 176.526 176.300 -0.053 0.000 1.088 60 R CA 0.194 56.286 56.100 -0.012 0.000 1.121 60 R CB -0.086 30.280 30.300 0.110 0.000 0.954 60 R HN 0.481 nan 8.270 nan 0.000 0.478 61 L N -1.180 119.963 121.223 -0.133 0.000 2.923 61 L HA 0.089 4.429 4.340 -0.000 0.000 0.161 61 L C 0.808 177.613 176.870 -0.109 0.000 1.202 61 L CA 0.671 55.459 54.840 -0.087 0.000 0.920 61 L CB -0.377 41.640 42.059 -0.070 0.000 1.773 61 L HN -0.179 nan 8.230 nan 0.000 0.532 62 Q N 1.608 121.328 119.800 -0.134 0.000 2.615 62 Q HA -0.094 4.246 4.340 -0.000 0.000 0.220 62 Q C 0.845 176.758 176.000 -0.144 0.000 0.981 62 Q CA 1.123 56.854 55.803 -0.121 0.000 0.939 62 Q CB -1.025 27.643 28.738 -0.116 0.000 0.982 62 Q HN 0.678 nan 8.270 nan 0.000 0.550 63 D N 0.467 120.754 120.400 -0.188 0.000 4.570 63 D HA -0.297 4.343 4.640 -0.000 0.000 0.219 63 D C -0.125 175.930 176.300 -0.408 0.000 0.595 63 D CA 2.075 55.941 54.000 -0.223 0.000 1.484 63 D CB -0.770 39.993 40.800 -0.061 0.000 0.932 63 D HN 0.345 nan 8.370 nan 0.000 0.407 64 K N 0.754 121.032 120.400 -0.203 0.000 2.534 64 K HA -0.018 4.302 4.320 -0.000 0.000 0.270 64 K C 0.398 176.861 176.600 -0.230 0.000 0.977 64 K CA 1.078 57.276 56.287 -0.148 0.000 0.952 64 K CB -0.013 32.445 32.500 -0.070 0.000 0.881 64 K HN 0.306 nan 8.250 nan 0.000 0.519 65 I N 3.229 123.740 120.570 -0.098 0.000 2.441 65 I HA 0.117 4.287 4.170 -0.000 0.000 0.287 65 I C 0.541 176.511 176.117 -0.245 0.000 1.049 65 I CA -0.378 60.835 61.300 -0.145 0.000 1.381 65 I CB 0.095 38.039 38.000 -0.094 0.000 1.409 65 I HN 0.419 nan 8.210 nan 0.000 0.523 66 I N 3.387 123.800 120.570 -0.262 0.000 2.676 66 I HA 0.510 4.680 4.170 -0.000 0.000 0.309 66 I C -0.466 175.443 176.117 -0.346 0.000 0.990 66 I CA -0.497 60.692 61.300 -0.185 0.000 1.168 66 I CB 1.596 39.585 38.000 -0.018 0.000 1.343 66 I HN 0.431 nan 8.210 nan 0.000 0.482 67 H N 4.524 123.656 119.070 0.103 0.000 2.689 67 H HA 0.557 5.113 4.556 -0.000 0.000 0.346 67 H C -1.328 174.080 175.328 0.133 0.000 1.037 67 H CA -0.375 55.693 56.048 0.033 0.000 1.234 67 H CB 1.786 31.522 29.762 -0.044 0.000 1.572 67 H HN 0.725 nan 8.280 nan 0.000 0.524 68 F N -0.066 119.917 119.950 0.055 0.000 2.664 68 F HA 0.615 5.142 4.527 -0.000 0.000 0.317 68 F C -0.291 175.517 175.800 0.014 0.000 1.108 68 F CA -1.257 56.750 58.000 0.011 0.000 0.957 68 F CB 1.277 40.269 39.000 -0.014 0.000 1.365 68 F HN 0.356 nan 8.300 nan 0.000 0.475 69 S N 1.103 116.889 115.700 0.143 0.000 2.651 69 S HA 0.945 5.415 4.470 -0.000 0.000 0.291 69 S C -0.715 173.965 174.600 0.132 0.000 1.141 69 S CA -0.054 58.169 58.200 0.039 0.000 1.027 69 S CB 1.451 64.667 63.200 0.027 0.000 1.043 69 S HN 1.709 nan 8.310 nan 0.000 0.530 70 A N 1.719 124.572 122.820 0.056 0.000 2.574 70 A HA 0.630 4.950 4.320 -0.000 0.000 0.297 70 A C -1.141 176.473 177.584 0.050 0.000 1.062 70 A CA -1.039 51.055 52.037 0.094 0.000 0.686 70 A CB 0.967 20.027 19.000 0.099 0.000 1.285 70 A HN 0.781 nan 8.150 nan 0.000 0.403 71 N N 1.406 120.139 118.700 0.055 0.000 2.442 71 N HA 0.319 5.059 4.740 -0.000 0.000 0.265 71 N C 1.132 176.660 175.510 0.030 0.000 1.138 71 N CA 0.626 53.701 53.050 0.042 0.000 0.956 71 N CB 1.689 40.203 38.487 0.045 0.000 1.067 71 N HN 0.774 nan 8.380 nan 0.000 0.474 72 A N 1.676 124.509 122.820 0.022 0.000 2.066 72 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 72 A C 2.100 179.698 177.584 0.023 0.000 1.157 72 A CA 0.800 52.847 52.037 0.017 0.000 0.670 72 A CB -0.490 18.521 19.000 0.018 0.000 0.804 72 A HN 0.873 nan 8.150 nan 0.000 0.453 73 C N -2.434 116.884 119.300 0.030 0.000 2.522 73 C HA 0.413 4.873 4.460 -0.000 0.000 0.271 73 C C 1.719 176.727 174.990 0.029 0.000 1.425 73 C CA 0.391 59.430 59.018 0.035 0.000 1.751 73 C CB -1.380 26.385 27.740 0.042 0.000 1.775 73 C HN 0.450 nan 8.230 nan 0.000 0.557 74 L N 0.117 121.354 121.223 0.024 0.000 2.878 74 L HA 0.369 4.709 4.340 -0.000 0.000 0.253 74 L C 1.427 178.303 176.870 0.011 0.000 1.135 74 L CA 0.206 55.058 54.840 0.020 0.000 0.943 74 L CB -0.086 41.988 42.059 0.025 0.000 1.307 74 L HN 0.207 nan 8.230 nan 0.000 0.545 75 A N 2.009 124.831 122.820 0.004 0.000 2.350 75 A HA 0.466 4.786 4.320 -0.000 0.000 0.293 75 A C -2.365 175.194 177.584 -0.042 0.000 1.231 75 A CA -1.100 50.927 52.037 -0.016 0.000 0.883 75 A CB -0.484 18.501 19.000 -0.025 0.000 1.133 75 A HN -0.099 nan 8.150 nan 0.000 0.533 76 P HA 0.093 nan 4.420 nan 0.000 0.271 76 P C 1.144 178.367 177.300 -0.128 0.000 1.216 76 P CA -0.252 62.813 63.100 -0.059 0.000 0.776 76 P CB 0.453 32.127 31.700 -0.043 0.000 0.881 77 I N -0.025 120.442 120.570 -0.172 0.000 2.361 77 I HA -0.207 3.963 4.170 -0.000 0.000 0.251 77 I C 1.240 177.179 176.117 -0.297 0.000 1.133 77 I CA 1.449 62.538 61.300 -0.352 0.000 1.413 77 I CB -1.121 36.619 38.000 -0.433 0.000 1.073 77 I HN 0.156 nan 8.210 nan 0.000 0.424 78 C N 1.956 121.163 119.300 -0.156 0.000 2.443 78 C HA -0.059 4.401 4.460 -0.000 0.000 0.290 78 C C 2.721 177.663 174.990 -0.079 0.000 1.476 78 C CA 1.373 60.331 59.018 -0.101 0.000 1.772 78 C CB -2.181 25.521 27.740 -0.063 0.000 1.714 78 C HN 0.727 nan 8.230 nan 0.000 0.562 79 T N -2.730 111.769 114.554 -0.092 0.000 3.107 79 T HA 0.206 4.556 4.350 -0.000 0.000 0.249 79 T C 1.038 175.707 174.700 -0.051 0.000 1.096 79 T CA 0.506 62.576 62.100 -0.049 0.000 1.012 79 T CB -0.243 68.608 68.868 -0.030 0.000 0.977 79 T HN 0.506 nan 8.240 nan 0.000 0.527 80 L N 0.372 121.510 121.223 -0.141 0.000 2.640 80 L HA 0.326 4.666 4.340 -0.000 0.000 0.230 80 L C 0.714 177.559 176.870 -0.041 0.000 1.123 80 L CA -0.463 54.259 54.840 -0.196 0.000 0.900 80 L CB -0.495 41.201 42.059 -0.604 0.000 1.146 80 L HN 0.340 nan 8.230 nan 0.000 0.484 81 H N 0.993 120.021 119.070 -0.070 0.000 3.107 81 H HA -0.058 4.498 4.556 -0.000 0.000 0.301 81 H C 0.438 175.788 175.328 0.037 0.000 0.981 81 H CA 0.618 56.633 56.048 -0.055 0.000 1.443 81 H CB -0.004 29.690 29.762 -0.114 0.000 1.479 81 H HN 0.118 nan 8.280 nan 0.000 0.564 82 H N 1.072 120.030 119.070 -0.188 0.000 2.899 82 H HA -0.173 4.383 4.556 0.000 0.000 0.282 82 H C -0.628 174.730 175.328 0.050 0.000 1.198 82 H CA 0.849 56.852 56.048 -0.075 0.000 1.140 82 H CB -1.937 27.756 29.762 -0.115 0.000 1.317 82 H HN 0.225 nan 8.280 nan 0.000 0.375 83 V N -0.390 119.640 119.914 0.193 0.000 2.769 83 V HA 0.791 4.911 4.120 -0.000 0.000 0.312 83 V C 0.440 176.651 176.094 0.196 0.000 1.058 83 V CA -0.279 62.105 62.300 0.140 0.000 0.952 83 V CB 2.182 34.047 31.823 0.070 0.000 1.019 83 V HN 0.484 nan 8.190 nan 0.000 0.445 84 A N 3.654 126.550 122.820 0.126 0.000 2.304 84 A HA 0.781 5.101 4.320 -0.000 0.000 0.314 84 A C -0.759 176.888 177.584 0.104 0.000 1.187 84 A CA -0.470 51.668 52.037 0.168 0.000 0.810 84 A CB 1.101 20.154 19.000 0.088 0.000 1.183 84 A HN 0.630 nan 8.150 nan 0.000 0.487 85 V N 2.179 122.191 119.914 0.163 0.000 2.567 85 V HA 0.581 4.701 4.120 -0.000 0.000 0.289 85 V C 0.269 176.411 176.094 0.080 0.000 1.049 85 V CA -0.201 62.155 62.300 0.093 0.000 0.969 85 V CB 1.487 33.398 31.823 0.145 0.000 0.995 85 V HN 0.880 nan 8.190 nan 0.000 0.471 86 T N 2.888 117.458 114.554 0.028 0.000 2.840 86 T HA 0.559 4.909 4.350 -0.000 0.000 0.287 86 T C 0.098 174.774 174.700 -0.041 0.000 0.991 86 T CA -0.558 61.540 62.100 -0.003 0.000 0.964 86 T CB 1.505 70.369 68.868 -0.007 0.000 0.954 86 T HN 0.945 nan 8.240 nan 0.000 0.438 87 T N -0.770 113.756 114.554 -0.048 0.000 2.922 87 T HA 0.499 4.849 4.350 -0.000 0.000 0.281 87 T C 1.548 176.182 174.700 -0.110 0.000 1.005 87 T CA -0.596 61.469 62.100 -0.058 0.000 0.982 87 T CB 1.140 69.995 68.868 -0.022 0.000 1.158 87 T HN 0.196 nan 8.240 nan 0.000 0.566 88 V N 1.441 121.297 119.914 -0.096 0.000 2.282 88 V HA -0.164 3.956 4.120 -0.000 0.000 0.249 88 V C 2.532 178.561 176.094 -0.109 0.000 1.057 88 V CA 2.582 64.813 62.300 -0.114 0.000 1.032 88 V CB -1.053 30.726 31.823 -0.074 0.000 0.645 88 V HN 0.998 nan 8.190 nan 0.000 0.447 89 E N 0.126 120.284 120.200 -0.070 0.000 2.516 89 E HA -0.022 4.328 4.350 -0.000 0.000 0.199 89 E C 1.845 178.410 176.600 -0.058 0.000 1.069 89 E CA 1.000 57.369 56.400 -0.052 0.000 0.876 89 E CB -0.555 29.127 29.700 -0.030 0.000 0.843 89 E HN 0.647 nan 8.360 nan 0.000 0.530 90 G N 1.971 110.716 108.800 -0.091 0.000 2.712 90 G HA2 0.023 3.983 3.960 -0.000 0.000 0.212 90 G HA3 0.023 3.983 3.960 -0.000 0.000 0.212 90 G C 1.563 176.384 174.900 -0.133 0.000 1.142 90 G CA 0.442 45.487 45.100 -0.091 0.000 0.789 90 G HN 0.463 nan 8.290 nan 0.000 0.535 91 I N -3.589 116.863 120.570 -0.196 0.000 4.082 91 I HA 0.603 4.773 4.170 -0.000 0.000 0.337 91 I C 0.571 176.673 176.117 -0.025 0.000 1.352 91 I CA 0.106 61.271 61.300 -0.225 0.000 1.097 91 I CB 0.853 38.460 38.000 -0.656 0.000 1.048 91 I HN 0.077 nan 8.210 nan 0.000 0.393 92 G N 0.767 109.558 108.800 -0.015 0.000 2.347 92 G HA2 0.380 4.340 3.960 -0.000 0.000 0.303 92 G HA3 0.380 4.340 3.960 -0.000 0.000 0.303 92 G C -1.408 173.500 174.900 0.015 0.000 1.481 92 G CA 0.043 45.162 45.100 0.033 0.000 0.914 92 G HN 0.520 nan 8.290 nan 0.000 0.638 93 S N -1.760 113.954 115.700 0.024 0.000 2.565 93 S HA 0.616 5.086 4.470 -0.000 0.000 0.274 93 S C 0.972 175.584 174.600 0.020 0.000 1.144 93 S CA 1.103 59.312 58.200 0.016 0.000 0.849 93 S CB 1.063 64.267 63.200 0.007 0.000 1.103 93 S HN 2.244 nan 8.310 nan 0.000 0.455 94 T N 0.522 115.087 114.554 0.019 0.000 3.163 94 T HA 0.175 4.525 4.350 -0.000 0.000 0.260 94 T C 1.105 175.814 174.700 0.015 0.000 1.156 94 T CA 0.677 62.788 62.100 0.019 0.000 1.072 94 T CB -0.417 68.463 68.868 0.018 0.000 0.937 94 T HN 0.638 nan 8.240 nan 0.000 0.528 95 K N 0.859 121.266 120.400 0.012 0.000 2.314 95 K HA 0.080 4.400 4.320 -0.000 0.000 0.198 95 K C 2.127 178.733 176.600 0.011 0.000 1.045 95 K CA 1.263 57.556 56.287 0.010 0.000 0.988 95 K CB 0.276 32.780 32.500 0.008 0.000 0.783 95 K HN 0.650 nan 8.250 nan 0.000 0.484 96 T N -2.454 112.108 114.554 0.013 0.000 3.364 96 T HA 0.303 4.653 4.350 -0.000 0.000 0.179 96 T C -0.018 174.692 174.700 0.016 0.000 0.939 96 T CA -0.626 61.482 62.100 0.014 0.000 1.094 96 T CB 0.326 69.202 68.868 0.014 0.000 1.532 96 T HN -0.170 nan 8.240 nan 0.000 0.346 97 R N 0.247 120.759 120.500 0.021 0.000 2.564 97 R HA 0.634 4.974 4.340 -0.000 0.000 0.284 97 R C -1.229 175.094 176.300 0.039 0.000 1.031 97 R CA -0.550 55.565 56.100 0.025 0.000 0.904 97 R CB 2.027 32.338 30.300 0.019 0.000 1.199 97 R HN 0.384 nan 8.270 nan 0.000 0.443 98 L N 2.904 124.155 121.223 0.046 0.000 2.439 98 L HA 0.205 4.545 4.340 -0.000 0.000 0.269 98 L C 0.790 177.720 176.870 0.101 0.000 1.179 98 L CA -0.269 54.617 54.840 0.076 0.000 0.828 98 L CB 0.345 42.450 42.059 0.077 0.000 1.106 98 L HN 0.496 nan 8.230 nan 0.000 0.467 99 H N 4.000 123.097 119.070 0.046 0.000 2.707 99 H HA 0.082 4.638 4.556 -0.000 0.000 0.359 99 H C -1.844 173.560 175.328 0.127 0.000 1.113 99 H CA -1.493 54.599 56.048 0.074 0.000 1.422 99 H CB 1.809 31.603 29.762 0.053 0.000 1.443 99 H HN 0.324 nan 8.280 nan 0.000 0.591 100 P HA -0.213 nan 4.420 nan 0.000 0.218 100 P C 1.680 179.277 177.300 0.494 0.000 1.152 100 P CA 1.100 64.326 63.100 0.210 0.000 0.857 100 P CB 0.257 32.071 31.700 0.190 0.000 0.787 101 V N -0.654 119.655 119.914 0.658 0.000 2.343 101 V HA -0.294 3.826 4.120 -0.000 0.000 0.247 101 V C 2.465 178.834 176.094 0.458 0.000 1.051 101 V CA 1.879 64.476 62.300 0.494 0.000 1.036 101 V CB -1.214 30.719 31.823 0.184 0.000 0.654 101 V HN 0.209 nan 8.190 nan 0.000 0.451 102 Q N -0.147 119.852 119.800 0.333 0.000 1.993 102 Q HA -0.257 4.083 4.340 -0.000 0.000 0.202 102 Q C 2.391 178.508 176.000 0.194 0.000 0.984 102 Q CA 1.952 57.891 55.803 0.227 0.000 0.837 102 Q CB -0.303 28.529 28.738 0.156 0.000 0.902 102 Q HN 0.742 nan 8.270 nan 0.000 0.423 103 E N 0.700 121.005 120.200 0.175 0.000 2.070 103 E HA -0.283 4.067 4.350 -0.000 0.000 0.197 103 E C 2.106 178.764 176.600 0.097 0.000 1.004 103 E CA 1.097 57.563 56.400 0.110 0.000 0.805 103 E CB 0.080 29.834 29.700 0.089 0.000 0.744 103 E HN 0.011 nan 8.360 nan 0.000 0.451 104 R N 0.645 121.250 120.500 0.174 0.000 2.081 104 R HA -0.020 4.320 4.340 -0.000 0.000 0.235 104 R C 2.295 178.622 176.300 0.046 0.000 1.131 104 R CA 1.293 57.479 56.100 0.144 0.000 0.960 104 R CB -0.615 29.890 30.300 0.343 0.000 0.856 104 R HN 0.402 nan 8.270 nan 0.000 0.436 105 I N -0.550 120.085 120.570 0.109 0.000 2.500 105 I HA -0.120 4.050 4.170 -0.000 0.000 0.252 105 I C 1.683 177.755 176.117 -0.074 0.000 1.142 105 I CA 0.996 62.242 61.300 -0.090 0.000 1.451 105 I CB -0.103 37.887 38.000 -0.017 0.000 1.093 105 I HN 0.236 nan 8.210 nan 0.000 0.430 106 A N 1.223 124.037 122.820 -0.011 0.000 1.841 106 A HA -0.203 4.117 4.320 -0.000 0.000 0.214 106 A C 2.217 179.739 177.584 -0.104 0.000 1.195 106 A CA 1.565 53.585 52.037 -0.028 0.000 0.611 106 A CB -0.485 18.521 19.000 0.011 0.000 0.835 106 A HN 0.359 nan 8.150 nan 0.000 0.443 107 K N 0.228 120.556 120.400 -0.120 0.000 2.362 107 K HA 0.025 4.345 4.320 -0.000 0.000 0.200 107 K C 1.554 177.883 176.600 -0.452 0.000 1.046 107 K CA 1.094 57.259 56.287 -0.202 0.000 0.952 107 K CB -0.127 32.303 32.500 -0.117 0.000 0.753 107 K HN 0.299 nan 8.250 nan 0.000 0.466 108 S N 0.317 115.788 115.700 -0.383 0.000 2.603 108 S HA -0.008 4.462 4.470 -0.000 0.000 0.220 108 S C -0.347 173.976 174.600 -0.461 0.000 0.967 108 S CA -0.054 57.889 58.200 -0.429 0.000 0.920 108 S CB -0.254 62.783 63.200 -0.270 0.000 0.773 108 S HN 0.327 nan 8.310 nan 0.000 0.529 109 H N -1.629 117.402 119.070 -0.065 0.000 2.862 109 H HA -0.155 4.401 4.556 -0.000 0.000 0.290 109 H C 1.197 176.472 175.328 -0.089 0.000 1.211 109 H CA 0.745 56.755 56.048 -0.064 0.000 1.140 109 H CB -1.918 27.812 29.762 -0.054 0.000 1.341 109 H HN 0.482 nan 8.280 nan 0.000 0.392 110 G N -0.615 108.136 108.800 -0.082 0.000 2.880 110 G HA2 0.119 4.079 3.960 -0.000 0.000 0.209 110 G HA3 0.119 4.079 3.960 -0.000 0.000 0.209 110 G C 0.593 175.441 174.900 -0.085 0.000 1.157 110 G CA 0.760 45.781 45.100 -0.131 0.000 0.779 110 G HN 0.400 nan 8.290 nan 0.000 0.539 111 S N -0.894 114.784 115.700 -0.036 0.000 2.502 111 S HA 0.545 5.015 4.470 -0.000 0.000 0.304 111 S C 0.331 174.933 174.600 0.004 0.000 1.097 111 S CA -0.654 57.539 58.200 -0.012 0.000 1.045 111 S CB 1.878 65.083 63.200 0.008 0.000 1.019 111 S HN 0.333 nan 8.310 nan 0.000 0.481 112 Q N 1.597 121.395 119.800 -0.003 0.000 2.451 112 Q HA 0.094 4.434 4.340 -0.000 0.000 0.189 112 Q C 2.322 178.330 176.000 0.013 0.000 0.862 112 Q CA 0.722 56.524 55.803 -0.001 0.000 0.786 112 Q CB -0.665 28.059 28.738 -0.023 0.000 1.295 112 Q HN 0.969 nan 8.270 nan 0.000 0.580 113 C N -0.022 119.286 119.300 0.014 0.000 2.411 113 C HA 0.166 4.626 4.460 -0.000 0.000 0.279 113 C C 1.751 176.789 174.990 0.079 0.000 1.288 113 C CA 0.707 59.747 59.018 0.036 0.000 1.764 113 C CB -1.303 26.452 27.740 0.025 0.000 1.974 113 C HN 0.926 nan 8.230 nan 0.000 0.498 114 G N -1.133 107.717 108.800 0.083 0.000 2.175 114 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.244 114 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.244 114 G C 0.383 175.363 174.900 0.133 0.000 0.982 114 G CA 0.432 45.586 45.100 0.090 0.000 0.641 114 G HN 0.546 nan 8.290 nan 0.000 0.527 115 F N 1.307 121.260 119.950 0.005 0.000 2.259 115 F HA 0.059 4.586 4.527 0.000 0.000 0.298 115 F C 2.748 178.563 175.800 0.024 0.000 1.088 115 F CA 2.086 60.094 58.000 0.014 0.000 1.358 115 F CB -0.117 38.890 39.000 0.011 0.000 1.040 115 F HN 0.594 nan 8.300 nan 0.000 0.505 116 C N -1.959 117.421 119.300 0.133 0.000 2.799 116 C HA 0.182 4.642 4.460 -0.000 0.000 0.267 116 C C 2.341 177.362 174.990 0.051 0.000 1.257 116 C CA 0.490 59.557 59.018 0.081 0.000 1.702 116 C CB -1.515 26.288 27.740 0.106 0.000 1.934 116 C HN 0.333 nan 8.230 nan 0.000 0.594 117 T N 3.110 117.686 114.554 0.037 0.000 2.622 117 T HA -0.081 4.269 4.350 -0.000 0.000 0.266 117 T C -0.347 174.384 174.700 0.051 0.000 1.047 117 T CA 2.402 64.532 62.100 0.049 0.000 1.159 117 T CB -1.596 67.297 68.868 0.041 0.000 0.863 117 T HN 0.396 nan 8.240 nan 0.000 0.422 118 P HA -0.092 nan 4.420 nan 0.000 0.216 118 P C 1.787 179.096 177.300 0.015 0.000 1.153 118 P CA 1.428 64.519 63.100 -0.015 0.000 0.858 118 P CB -0.570 31.083 31.700 -0.078 0.000 0.789 119 G N -0.763 108.049 108.800 0.020 0.000 2.402 119 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.216 119 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.216 119 G C 1.556 176.542 174.900 0.144 0.000 1.162 119 G CA 0.475 45.612 45.100 0.062 0.000 0.777 119 G HN 0.235 nan 8.290 nan 0.000 0.539 120 I N 0.215 120.898 120.570 0.189 0.000 2.252 120 I HA -0.115 4.055 4.170 -0.000 0.000 0.245 120 I C 2.778 179.125 176.117 0.383 0.000 1.102 120 I CA 0.331 61.831 61.300 0.333 0.000 1.385 120 I CB -0.041 38.100 38.000 0.235 0.000 1.064 120 I HN 0.018 nan 8.210 nan 0.000 0.414 121 V N 0.486 120.554 119.914 0.257 0.000 2.287 121 V HA -0.333 3.787 4.120 -0.000 0.000 0.248 121 V C 2.512 178.672 176.094 0.110 0.000 1.053 121 V CA 1.632 64.052 62.300 0.200 0.000 1.027 121 V CB -0.519 31.381 31.823 0.129 0.000 0.646 121 V HN 0.379 nan 8.190 nan 0.000 0.447 122 M N -0.591 119.058 119.600 0.081 0.000 2.175 122 M HA -0.099 4.381 4.480 -0.000 0.000 0.264 122 M C 2.372 178.709 176.300 0.061 0.000 1.063 122 M CA 1.500 56.831 55.300 0.053 0.000 1.119 122 M CB -1.485 31.123 32.600 0.014 0.000 1.377 122 M HN 0.332 nan 8.290 nan 0.000 0.415 123 S N 0.350 116.102 115.700 0.087 0.000 2.402 123 S HA -0.098 4.372 4.470 -0.000 0.000 0.229 123 S C 1.804 176.289 174.600 -0.193 0.000 1.021 123 S CA 1.135 59.318 58.200 -0.027 0.000 0.974 123 S CB -0.153 63.066 63.200 0.032 0.000 0.800 123 S HN 0.403 nan 8.310 nan 0.000 0.484 124 M N -0.066 119.492 119.600 -0.069 0.000 2.357 124 M HA 0.141 4.621 4.480 -0.000 0.000 0.266 124 M C 1.650 177.765 176.300 -0.308 0.000 1.095 124 M CA 1.129 56.276 55.300 -0.255 0.000 1.156 124 M CB -0.605 31.773 32.600 -0.371 0.000 1.365 124 M HN 0.318 nan 8.290 nan 0.000 0.447 125 Y N 0.442 120.556 120.300 -0.310 0.000 2.207 125 Y HA -0.216 4.334 4.550 -0.000 0.000 0.287 125 Y C 1.867 177.596 175.900 -0.284 0.000 1.156 125 Y CA 2.398 60.288 58.100 -0.348 0.000 1.182 125 Y CB -0.652 37.601 38.460 -0.345 0.000 0.979 125 Y HN 0.279 nan 8.280 nan 0.000 0.521 126 T N 0.920 115.346 114.554 -0.213 0.000 2.732 126 T HA -0.173 4.177 4.350 -0.000 0.000 0.261 126 T C 1.817 176.353 174.700 -0.273 0.000 1.040 126 T CA 1.306 63.270 62.100 -0.226 0.000 1.145 126 T CB -0.757 68.056 68.868 -0.091 0.000 0.866 126 T HN 0.355 nan 8.240 nan 0.000 0.427 127 L N 1.228 122.288 121.223 -0.270 0.000 2.021 127 L HA -0.082 4.258 4.340 -0.000 0.000 0.215 127 L C 2.117 178.817 176.870 -0.283 0.000 1.074 127 L CA 1.751 56.435 54.840 -0.260 0.000 0.760 127 L CB -0.724 41.162 42.059 -0.288 0.000 0.889 127 L HN 0.256 nan 8.230 nan 0.000 0.433 128 L N -1.210 119.784 121.223 -0.382 0.000 2.201 128 L HA -0.155 4.185 4.340 -0.000 0.000 0.212 128 L C 2.670 179.308 176.870 -0.387 0.000 1.105 128 L CA 0.768 55.371 54.840 -0.395 0.000 0.775 128 L CB -0.380 41.372 42.059 -0.512 0.000 0.913 128 L HN 0.264 nan 8.230 nan 0.000 0.440 129 R N 0.254 120.460 120.500 -0.490 0.000 2.090 129 R HA -0.041 4.299 4.340 -0.000 0.000 0.228 129 R C 1.966 178.087 176.300 -0.299 0.000 1.110 129 R CA 1.078 56.885 56.100 -0.489 0.000 0.973 129 R CB -0.185 29.713 30.300 -0.669 0.000 0.869 129 R HN 0.322 nan 8.270 nan 0.000 0.440 130 N N -0.440 118.139 118.700 -0.202 0.000 2.416 130 N HA -0.076 4.664 4.740 -0.000 0.000 0.177 130 N C -0.301 175.153 175.510 -0.093 0.000 1.036 130 N CA 0.528 53.522 53.050 -0.094 0.000 0.901 130 N CB 0.418 38.871 38.487 -0.055 0.000 0.976 130 N HN 0.054 nan 8.380 nan 0.000 0.444 131 Q N -0.230 119.494 119.800 -0.127 0.000 2.961 131 Q HA 0.297 4.637 4.340 -0.000 0.000 0.223 131 Q C -2.518 173.416 176.000 -0.110 0.000 0.859 131 Q CA -1.358 54.387 55.803 -0.097 0.000 0.771 131 Q CB 1.824 30.513 28.738 -0.081 0.000 1.389 131 Q HN -0.130 nan 8.270 nan 0.000 0.460 132 P HA -0.053 nan 4.420 nan 0.000 0.222 132 P C -0.646 176.631 177.300 -0.038 0.000 1.147 132 P CA 0.999 64.050 63.100 -0.083 0.000 0.790 132 P CB 0.412 32.079 31.700 -0.054 0.000 0.780 133 E N -0.089 120.099 120.200 -0.020 0.000 3.108 133 E HA 0.211 4.561 4.350 -0.000 0.000 0.228 133 E C -2.429 174.180 176.600 0.015 0.000 1.176 133 E CA -1.719 54.691 56.400 0.018 0.000 0.881 133 E CB 1.159 30.876 29.700 0.028 0.000 1.354 133 E HN 0.250 nan 8.360 nan 0.000 0.400 134 P HA 0.090 nan 4.420 nan 0.000 0.278 134 P C 0.013 177.339 177.300 0.043 0.000 1.266 134 P CA -0.316 62.791 63.100 0.012 0.000 0.807 134 P CB 0.888 32.580 31.700 -0.012 0.000 1.094 135 T N -3.090 111.485 114.554 0.035 0.000 2.934 135 T HA 0.225 4.575 4.350 -0.000 0.000 0.283 135 T C 1.388 176.127 174.700 0.064 0.000 1.005 135 T CA -0.704 61.423 62.100 0.045 0.000 1.041 135 T CB 0.303 69.189 68.868 0.030 0.000 1.042 135 T HN 0.050 nan 8.240 nan 0.000 0.505 136 V N 1.432 121.390 119.914 0.072 0.000 2.392 136 V HA -0.139 3.981 4.120 -0.000 0.000 0.249 136 V C 2.664 178.809 176.094 0.086 0.000 1.059 136 V CA 2.020 64.375 62.300 0.092 0.000 1.051 136 V CB -1.130 30.740 31.823 0.079 0.000 0.658 136 V HN 0.871 nan 8.190 nan 0.000 0.455 137 E N 0.347 120.582 120.200 0.059 0.000 2.038 137 E HA -0.225 4.125 4.350 -0.000 0.000 0.195 137 E C 2.220 178.847 176.600 0.046 0.000 1.000 137 E CA 1.632 58.061 56.400 0.048 0.000 0.803 137 E CB -0.336 29.382 29.700 0.030 0.000 0.750 137 E HN 0.659 nan 8.360 nan 0.000 0.448 138 E N 0.046 120.265 120.200 0.032 0.000 2.085 138 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 138 E C 2.112 178.716 176.600 0.007 0.000 0.994 138 E CA 1.064 57.468 56.400 0.007 0.000 0.801 138 E CB -0.191 29.504 29.700 -0.008 0.000 0.743 138 E HN 0.268 nan 8.360 nan 0.000 0.453 139 I N 0.795 121.406 120.570 0.067 0.000 2.113 139 I HA -0.285 3.885 4.170 -0.000 0.000 0.238 139 I C 2.655 178.915 176.117 0.238 0.000 1.070 139 I CA 1.494 62.883 61.300 0.148 0.000 1.332 139 I CB -0.326 37.828 38.000 0.258 0.000 1.044 139 I HN 0.113 nan 8.210 nan 0.000 0.402 140 E N 0.925 121.261 120.200 0.226 0.000 2.267 140 E HA -0.283 4.067 4.350 -0.000 0.000 0.197 140 E C 1.475 178.195 176.600 0.199 0.000 0.998 140 E CA 1.550 58.100 56.400 0.250 0.000 0.830 140 E CB -0.008 29.779 29.700 0.144 0.000 0.751 140 E HN 0.369 nan 8.360 nan 0.000 0.491 141 D N -0.647 119.806 120.400 0.088 0.000 2.346 141 D HA 0.129 4.769 4.640 -0.000 0.000 0.206 141 D C 1.490 177.753 176.300 -0.061 0.000 1.001 141 D CA 0.846 54.859 54.000 0.022 0.000 0.871 141 D CB 0.076 40.874 40.800 -0.004 0.000 0.943 141 D HN 0.308 nan 8.370 nan 0.000 0.518 142 A N -0.516 122.173 122.820 -0.218 0.000 2.225 142 A HA -0.077 4.243 4.320 -0.000 0.000 0.215 142 A C 0.914 178.138 177.584 -0.600 0.000 1.164 142 A CA 0.669 52.394 52.037 -0.521 0.000 0.710 142 A CB -0.613 17.883 19.000 -0.841 0.000 0.780 142 A HN 0.211 nan 8.150 nan 0.000 0.473 143 F N -1.325 118.653 119.950 0.047 0.000 2.764 143 F HA 0.181 4.708 4.527 -0.000 0.000 0.310 143 F C 1.649 177.471 175.800 0.036 0.000 1.124 143 F CA -0.331 57.707 58.000 0.064 0.000 1.252 143 F CB 0.226 39.288 39.000 0.105 0.000 1.010 143 F HN 0.143 nan 8.300 nan 0.000 0.518 144 Q N 0.447 120.320 119.800 0.121 0.000 2.167 144 Q HA -0.049 4.290 4.340 -0.000 0.000 0.202 144 Q C 2.287 178.337 176.000 0.083 0.000 0.970 144 Q CA 1.296 57.144 55.803 0.076 0.000 0.855 144 Q CB -0.225 28.535 28.738 0.036 0.000 0.911 144 Q HN 0.507 nan 8.270 nan 0.000 0.438 145 G N 0.539 109.394 108.800 0.092 0.000 3.124 145 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.212 145 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.212 145 G C -0.004 174.975 174.900 0.132 0.000 1.181 145 G CA -0.237 44.918 45.100 0.093 0.000 0.803 145 G HN 0.118 nan 8.290 nan 0.000 0.529 146 N N 0.565 119.375 118.700 0.184 0.000 2.399 146 N HA 0.388 5.128 4.740 -0.000 0.000 0.280 146 N C -1.113 174.545 175.510 0.246 0.000 1.008 146 N CA -0.326 52.857 53.050 0.222 0.000 0.894 146 N CB 2.388 41.062 38.487 0.312 0.000 1.273 146 N HN -0.027 nan 8.380 nan 0.000 0.486 147 L N 1.394 122.749 121.223 0.219 0.000 2.307 147 L HA 0.533 4.873 4.340 -0.000 0.000 0.284 147 L C -0.099 176.889 176.870 0.196 0.000 1.023 147 L CA -0.788 54.205 54.840 0.255 0.000 0.810 147 L CB 1.791 43.958 42.059 0.180 0.000 1.231 147 L HN 0.468 nan 8.230 nan 0.000 0.423 148 C N 3.196 122.578 119.300 0.137 0.000 2.396 148 C HA 0.471 4.931 4.460 -0.000 0.000 0.321 148 C C 1.134 175.996 174.990 -0.213 0.000 1.233 148 C CA -0.575 58.370 59.018 -0.121 0.000 1.440 148 C CB 1.511 29.057 27.740 -0.323 0.000 2.110 148 C HN 0.971 nan 8.230 nan 0.000 0.473 149 R N 2.426 122.866 120.500 -0.100 0.000 2.246 149 R HA 0.202 4.542 4.340 -0.000 0.000 0.199 149 R C 1.484 177.718 176.300 -0.109 0.000 0.984 149 R CA 1.576 57.631 56.100 -0.075 0.000 1.015 149 R CB -0.574 29.712 30.300 -0.024 0.000 0.930 149 R HN 0.889 nan 8.270 nan 0.000 0.475 150 C N -1.709 117.510 119.300 -0.134 0.000 2.513 150 C HA 0.153 4.613 4.460 -0.000 0.000 0.292 150 C C 2.365 177.272 174.990 -0.138 0.000 1.359 150 C CA 0.752 59.706 59.018 -0.107 0.000 1.778 150 C CB -0.253 27.443 27.740 -0.073 0.000 2.180 150 C HN 0.613 nan 8.230 nan 0.000 0.509 151 T N -1.712 112.713 114.554 -0.215 0.000 2.978 151 T HA 0.271 4.621 4.350 -0.000 0.000 0.262 151 T C 1.732 176.323 174.700 -0.183 0.000 1.063 151 T CA 1.544 63.530 62.100 -0.189 0.000 1.140 151 T CB -0.477 68.268 68.868 -0.205 0.000 0.886 151 T HN 1.019 nan 8.240 nan 0.000 0.470 152 G N 0.526 109.152 108.800 -0.290 0.000 2.148 152 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.254 152 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.254 152 G C 0.602 175.520 174.900 0.030 0.000 0.981 152 G CA 0.520 45.545 45.100 -0.124 0.000 0.670 152 G HN 0.671 nan 8.290 nan 0.000 0.528 153 Y N -2.763 117.515 120.300 -0.037 0.000 2.786 153 Y HA -0.390 4.160 4.550 -0.000 0.000 0.482 153 Y C 2.305 178.161 175.900 -0.073 0.000 1.231 153 Y CA 2.390 60.453 58.100 -0.061 0.000 2.675 153 Y CB -1.633 36.804 38.460 -0.039 0.000 0.944 153 Y HN 0.432 nan 8.280 nan 0.000 0.535 154 R N 1.277 121.840 120.500 0.105 0.000 2.159 154 R HA -0.212 4.128 4.340 -0.000 0.000 0.252 154 R C -1.023 175.274 176.300 -0.006 0.000 1.144 154 R CA 2.931 59.058 56.100 0.045 0.000 0.961 154 R CB -1.507 28.814 30.300 0.036 0.000 0.877 154 R HN 0.460 nan 8.270 nan 0.000 0.444 155 P HA -0.028 nan 4.420 nan 0.000 0.221 155 P C 1.740 178.944 177.300 -0.161 0.000 1.155 155 P CA 0.958 64.018 63.100 -0.066 0.000 0.812 155 P CB -0.137 31.542 31.700 -0.034 0.000 0.801 156 I N -0.171 120.278 120.570 -0.201 0.000 2.127 156 I HA -0.259 3.911 4.170 -0.000 0.000 0.241 156 I C 2.666 178.549 176.117 -0.389 0.000 1.075 156 I CA 1.468 62.531 61.300 -0.394 0.000 1.334 156 I CB -0.869 36.921 38.000 -0.350 0.000 1.040 156 I HN -0.163 nan 8.210 nan 0.000 0.405 157 L N -0.069 121.063 121.223 -0.152 0.000 2.012 157 L HA -0.282 4.058 4.340 -0.000 0.000 0.210 157 L C 2.736 179.616 176.870 0.017 0.000 1.073 157 L CA 1.536 56.373 54.840 -0.004 0.000 0.748 157 L CB -0.674 41.415 42.059 0.049 0.000 0.891 157 L HN 0.371 nan 8.230 nan 0.000 0.431 158 Q N -0.102 119.681 119.800 -0.028 0.000 2.061 158 Q HA -0.204 4.136 4.340 -0.000 0.000 0.204 158 Q C 2.181 178.162 176.000 -0.032 0.000 0.984 158 Q CA 1.865 57.659 55.803 -0.014 0.000 0.846 158 Q CB -0.311 28.412 28.738 -0.024 0.000 0.902 158 Q HN 0.575 nan 8.270 nan 0.000 0.421 159 G N -0.400 108.326 108.800 -0.124 0.000 2.442 159 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.219 159 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.219 159 G C 0.835 175.752 174.900 0.027 0.000 1.141 159 G CA 0.522 45.533 45.100 -0.148 0.000 0.763 159 G HN 0.310 nan 8.290 nan 0.000 0.554 160 F N 0.254 120.265 119.950 0.101 0.000 2.797 160 F HA 0.321 4.848 4.527 -0.000 0.000 0.302 160 F C 2.303 178.242 175.800 0.231 0.000 1.130 160 F CA -0.639 57.522 58.000 0.268 0.000 1.387 160 F CB -0.185 39.030 39.000 0.358 0.000 1.107 160 F HN 0.097 nan 8.300 nan 0.000 0.577 161 R N 0.017 120.677 120.500 0.266 0.000 2.096 161 R HA -0.158 4.182 4.340 -0.000 0.000 0.235 161 R C 2.232 178.593 176.300 0.102 0.000 1.127 161 R CA 1.691 57.894 56.100 0.171 0.000 0.968 161 R CB -0.599 29.760 30.300 0.097 0.000 0.861 161 R HN 0.142 nan 8.270 nan 0.000 0.440 162 T N -0.147 114.406 114.554 -0.002 0.000 2.946 162 T HA -0.144 4.206 4.350 -0.000 0.000 0.270 162 T C 0.267 174.858 174.700 -0.182 0.000 1.129 162 T CA 0.873 62.891 62.100 -0.138 0.000 1.103 162 T CB -0.268 68.440 68.868 -0.267 0.000 0.839 162 T HN 0.152 nan 8.240 nan 0.000 0.544 163 F N 0.000 120.011 119.950 0.101 0.000 2.286 163 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 163 F CA 0.000 58.039 58.000 0.066 0.000 1.383 163 F CB 0.000 39.033 39.000 0.056 0.000 1.145 163 F HN 0.000 nan 8.300 nan 0.000 0.574