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 3ila_1_A DATA FIRST_RESID 12 DATA SEQUENCE QFLRTDDEVV LQCSATVLKE QLKLCLAAEG FXXRLCFLEP TSXXXXXXPD DATA SEQUENCE LAICCFTLEQ SLSVRALQEM LANXXXXXXX XXXXXXHRTL LYGHAILLRH DATA SEQUENCE AHSRMYLSCL TTSXXXXXKL AFDVGLQEDA TGEACWWTMH PASKXXXEGE DATA SEQUENCE KVRVGDDLIL VSVSSERYLH LSTASGELQV DASFMQTLWN MNP 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 12 Q HA 0.000 nan 4.340 nan 0.000 0.214 12 Q C 0.000 175.725 176.000 -0.458 0.000 1.003 12 Q CA 0.000 55.557 55.803 -0.410 0.000 1.022 12 Q CB 0.000 28.634 28.738 -0.173 0.000 1.108 13 F N 0.731 120.679 119.950 -0.002 0.000 2.440 13 F HA 0.551 5.071 4.527 -0.012 0.000 0.328 13 F C 0.819 176.608 175.800 -0.017 0.000 1.070 13 F CA -0.948 57.045 58.000 -0.012 0.000 1.011 13 F CB 0.813 39.802 39.000 -0.017 0.000 1.226 13 F HN 0.359 nan 8.300 nan 0.000 0.491 14 L N 2.234 123.560 121.223 0.171 0.000 2.416 14 L HA 0.604 4.937 4.340 -0.012 0.000 0.272 14 L C 0.479 177.388 176.870 0.065 0.000 1.161 14 L CA 0.066 54.952 54.840 0.077 0.000 0.845 14 L CB 0.364 42.442 42.059 0.031 0.000 1.119 14 L HN 0.851 nan 8.230 nan 0.000 0.464 15 R N 1.107 121.638 120.500 0.052 0.000 2.888 15 R HA 0.694 5.027 4.340 -0.012 0.000 0.266 15 R C -0.180 176.145 176.300 0.040 0.000 1.020 15 R CA -0.215 55.913 56.100 0.046 0.000 0.963 15 R CB 0.844 31.175 30.300 0.053 0.000 1.197 15 R HN 0.675 nan 8.270 nan 0.000 0.481 16 T N -0.279 114.302 114.554 0.045 0.000 2.898 16 T HA 0.311 4.654 4.350 -0.012 0.000 0.301 16 T C -0.150 174.576 174.700 0.044 0.000 1.049 16 T CA 0.558 62.689 62.100 0.052 0.000 1.095 16 T CB 0.648 69.555 68.868 0.065 0.000 0.976 16 T HN 0.784 nan 8.240 nan 0.000 0.539 17 D N -0.274 120.152 120.400 0.044 0.000 3.076 17 D HA -0.122 4.511 4.640 -0.012 0.000 0.218 17 D C -0.906 175.407 176.300 0.023 0.000 1.156 17 D CA 0.897 54.917 54.000 0.033 0.000 0.921 17 D CB -0.983 39.835 40.800 0.030 0.000 1.113 17 D HN 0.690 nan 8.370 nan 0.000 0.418 18 D N 0.875 121.291 120.400 0.026 0.000 2.264 18 D HA 0.218 4.851 4.640 -0.012 0.000 0.250 18 D C 0.027 176.337 176.300 0.016 0.000 1.113 18 D CA 0.049 54.061 54.000 0.019 0.000 0.871 18 D CB 0.819 41.632 40.800 0.022 0.000 1.167 18 D HN -0.147 nan 8.370 nan 0.000 0.447 19 E N 0.653 120.856 120.200 0.005 0.000 2.257 19 E HA 0.391 4.734 4.350 -0.012 0.000 0.278 19 E C 0.323 176.928 176.600 0.010 0.000 1.049 19 E CA -0.690 55.709 56.400 -0.003 0.000 0.876 19 E CB 0.888 30.574 29.700 -0.024 0.000 1.035 19 E HN 0.364 nan 8.360 nan 0.000 0.419 20 V N -0.837 119.096 119.914 0.031 0.000 3.102 20 V HA 0.840 4.953 4.120 -0.012 0.000 0.312 20 V C -0.152 175.983 176.094 0.068 0.000 1.135 20 V CA -1.094 61.228 62.300 0.038 0.000 1.022 20 V CB 2.154 33.993 31.823 0.027 0.000 1.056 20 V HN 0.627 nan 8.190 nan 0.000 0.436 21 V N 0.320 120.267 119.914 0.054 0.000 2.487 21 V HA 0.705 4.817 4.120 -0.012 0.000 0.298 21 V C -0.514 175.614 176.094 0.056 0.000 1.028 21 V CA -0.689 61.655 62.300 0.075 0.000 0.860 21 V CB 0.994 32.849 31.823 0.053 0.000 0.991 21 V HN 0.800 nan 8.190 nan 0.000 0.427 22 L N 4.591 125.830 121.223 0.026 0.000 2.315 22 L HA 0.648 4.981 4.340 -0.012 0.000 0.283 22 L C 0.660 177.670 176.870 0.233 0.000 1.089 22 L CA 1.048 55.898 54.840 0.017 0.000 0.833 22 L CB 0.830 42.699 42.059 -0.317 0.000 1.170 22 L HN 1.056 nan 8.230 nan 0.000 0.442 23 Q N 2.634 122.621 119.800 0.312 0.000 2.356 23 Q HA 0.709 5.041 4.340 -0.012 0.000 0.270 23 Q C -0.600 175.465 176.000 0.110 0.000 1.058 23 Q CA -0.641 55.300 55.803 0.230 0.000 0.802 23 Q CB 1.914 30.711 28.738 0.097 0.000 1.303 23 Q HN 0.886 nan 8.270 nan 0.000 0.444 24 C N -1.343 117.853 119.300 -0.174 0.000 2.913 24 C HA 1.081 5.534 4.460 -0.012 0.000 0.322 24 C C 0.687 175.499 174.990 -0.298 0.000 1.292 24 C CA -0.111 58.612 59.018 -0.493 0.000 1.649 24 C CB 1.440 28.402 27.740 -1.296 0.000 2.139 24 C HN 1.452 nan 8.230 nan 0.000 0.475 25 S N 0.119 115.650 115.700 -0.281 0.000 2.608 25 S HA 0.927 5.390 4.470 -0.012 0.000 0.291 25 S C -0.315 174.175 174.600 -0.183 0.000 1.146 25 S CA -0.100 57.992 58.200 -0.179 0.000 1.043 25 S CB 0.903 64.025 63.200 -0.130 0.000 1.037 25 S HN 2.330 nan 8.310 nan 0.000 0.520 26 A N 1.267 124.012 122.820 -0.124 0.000 2.520 26 A HA 0.752 5.064 4.320 -0.012 0.000 0.298 26 A C -0.427 177.116 177.584 -0.068 0.000 1.051 26 A CA -0.525 51.449 52.037 -0.105 0.000 0.690 26 A CB 1.017 19.956 19.000 -0.101 0.000 1.281 26 A HN 0.640 nan 8.150 nan 0.000 0.402 27 T N 2.109 116.628 114.554 -0.058 0.000 3.029 27 T HA 0.538 4.881 4.350 -0.012 0.000 0.346 27 T C -0.132 174.549 174.700 -0.030 0.000 1.211 27 T CA 0.208 62.285 62.100 -0.039 0.000 1.009 27 T CB 0.340 69.188 68.868 -0.034 0.000 1.084 27 T HN 1.354 nan 8.240 nan 0.000 0.536 28 V N 4.201 124.099 119.914 -0.026 0.000 2.370 28 V HA 0.643 4.756 4.120 -0.012 0.000 0.283 28 V C 0.682 176.769 176.094 -0.013 0.000 1.023 28 V CA -1.025 61.264 62.300 -0.018 0.000 0.857 28 V CB 0.335 32.149 31.823 -0.016 0.000 0.985 28 V HN 0.933 nan 8.190 nan 0.000 0.443 29 L N 3.067 124.285 121.223 -0.009 0.000 3.597 29 L HA -0.226 4.106 4.340 -0.012 0.000 0.440 29 L C 1.368 178.233 176.870 -0.008 0.000 1.277 29 L CA 0.771 55.607 54.840 -0.007 0.000 0.852 29 L CB -2.083 39.973 42.059 -0.005 0.000 1.708 29 L HN 1.714 nan 8.230 nan 0.000 0.885 30 K N -3.368 117.026 120.400 -0.010 0.000 3.193 30 K HA -0.085 4.228 4.320 -0.012 0.000 0.294 30 K C 0.207 176.800 176.600 -0.012 0.000 1.185 30 K CA 2.758 59.039 56.287 -0.011 0.000 0.866 30 K CB -2.661 29.834 32.500 -0.008 0.000 1.227 30 K HN 1.448 nan 8.250 nan 0.000 0.467 31 E N -0.900 119.292 120.200 -0.013 0.000 2.222 31 E HA 0.749 5.091 4.350 -0.012 0.000 0.267 31 E C 0.067 176.655 176.600 -0.019 0.000 0.884 31 E CA 0.219 56.611 56.400 -0.014 0.000 0.764 31 E CB 1.001 30.695 29.700 -0.011 0.000 1.169 31 E HN 1.766 nan 8.360 nan 0.000 0.413 32 Q N 1.342 121.130 119.800 -0.020 0.000 2.296 32 Q HA 0.652 4.985 4.340 -0.012 0.000 0.262 32 Q C -0.201 175.783 176.000 -0.026 0.000 0.981 32 Q CA -0.134 55.653 55.803 -0.027 0.000 0.905 32 Q CB 0.149 28.871 28.738 -0.026 0.000 1.186 32 Q HN 0.657 nan 8.270 nan 0.000 0.399 33 L N 1.292 122.495 121.223 -0.035 0.000 2.346 33 L HA 0.821 5.153 4.340 -0.012 0.000 0.274 33 L C 0.425 177.270 176.870 -0.042 0.000 1.007 33 L CA -1.090 53.732 54.840 -0.031 0.000 0.818 33 L CB 2.280 44.321 42.059 -0.029 0.000 1.284 33 L HN 0.736 nan 8.230 nan 0.000 0.424 34 K N 4.302 124.684 120.400 -0.029 0.000 2.404 34 K HA 0.685 4.998 4.320 -0.012 0.000 0.257 34 K C -1.061 175.529 176.600 -0.015 0.000 1.026 34 K CA -0.298 55.971 56.287 -0.030 0.000 0.951 34 K CB 0.554 33.044 32.500 -0.017 0.000 1.203 34 K HN 0.517 nan 8.250 nan 0.000 0.446 35 L N 1.433 122.638 121.223 -0.029 0.000 2.334 35 L HA 0.710 5.043 4.340 -0.012 0.000 0.275 35 L C 0.348 177.247 176.870 0.049 0.000 1.036 35 L CA -1.048 53.796 54.840 0.006 0.000 0.807 35 L CB 1.819 43.872 42.059 -0.010 0.000 1.231 35 L HN 0.905 nan 8.230 nan 0.000 0.438 36 C N 1.523 120.873 119.300 0.084 0.000 2.626 36 C HA 0.635 5.087 4.460 -0.012 0.000 0.310 36 C C -0.283 174.769 174.990 0.104 0.000 1.191 36 C CA -1.315 57.778 59.018 0.125 0.000 1.517 36 C CB 0.979 28.767 27.740 0.081 0.000 2.102 36 C HN 0.711 nan 8.230 nan 0.000 0.479 37 L N 3.166 124.461 121.223 0.121 0.000 2.462 37 L HA 0.551 4.884 4.340 -0.012 0.000 0.272 37 L C 0.374 177.241 176.870 -0.006 0.000 1.166 37 L CA 0.903 55.752 54.840 0.014 0.000 0.880 37 L CB 0.225 42.192 42.059 -0.154 0.000 1.142 37 L HN 1.160 nan 8.230 nan 0.000 0.473 38 A N 4.381 127.057 122.820 -0.240 0.000 2.498 38 A HA 0.997 5.310 4.320 -0.012 0.000 0.298 38 A C -1.168 176.043 177.584 -0.621 0.000 1.075 38 A CA -0.037 51.723 52.037 -0.462 0.000 0.714 38 A CB 1.644 20.163 19.000 -0.802 0.000 1.299 38 A HN 1.227 nan 8.150 nan 0.000 0.407 39 A N -0.060 122.595 122.820 -0.275 0.000 2.594 39 A HA 0.906 5.219 4.320 -0.012 0.000 0.295 39 A C -0.390 177.129 177.584 -0.110 0.000 1.071 39 A CA 0.370 52.304 52.037 -0.172 0.000 0.685 39 A CB 0.891 19.779 19.000 -0.188 0.000 1.285 39 A HN 1.950 nan 8.150 nan 0.000 0.405 40 E N -0.355 119.826 120.200 -0.031 0.000 2.281 40 E HA 0.674 5.017 4.350 -0.012 0.000 0.257 40 E C 0.957 177.472 176.600 -0.141 0.000 0.971 40 E CA -0.272 56.094 56.400 -0.057 0.000 0.839 40 E CB 0.891 30.628 29.700 0.063 0.000 1.238 40 E HN 1.777 nan 8.360 nan 0.000 0.412 41 G N -1.231 107.523 108.800 -0.076 0.000 2.425 41 G HA2 0.342 4.295 3.960 -0.012 0.000 0.213 41 G HA3 0.342 4.295 3.960 -0.012 0.000 0.213 41 G C 1.136 176.023 174.900 -0.022 0.000 1.201 41 G CA 1.209 46.289 45.100 -0.035 0.000 0.799 41 G HN 1.167 nan 8.290 nan 0.000 0.534 46 L N 1.511 122.777 121.223 0.071 0.000 2.426 46 L HA 0.535 4.868 4.340 -0.012 0.000 0.271 46 L C 0.628 177.590 176.870 0.153 0.000 1.169 46 L CA 0.048 54.949 54.840 0.101 0.000 0.836 46 L CB 1.331 43.452 42.059 0.103 0.000 1.112 46 L HN 0.839 nan 8.230 nan 0.000 0.465 47 C N 3.463 122.840 119.300 0.129 0.000 2.534 47 C HA 0.588 5.040 4.460 -0.012 0.000 0.385 47 C C 0.123 175.234 174.990 0.202 0.000 1.264 47 C CA -0.683 58.395 59.018 0.100 0.000 2.342 47 C CB -0.494 27.263 27.740 0.028 0.000 2.564 47 C HN 0.643 nan 8.230 nan 0.000 0.603 48 F N -0.172 119.818 119.950 0.066 0.000 2.650 48 F HA 0.871 5.391 4.527 -0.012 0.000 0.320 48 F C -1.371 174.479 175.800 0.083 0.000 1.091 48 F CA -1.542 56.496 58.000 0.065 0.000 0.962 48 F CB 0.738 39.764 39.000 0.044 0.000 1.363 48 F HN 0.225 nan 8.300 nan 0.000 0.482 49 L N 1.401 122.775 121.223 0.253 0.000 2.325 49 L HA 0.750 5.082 4.340 -0.012 0.000 0.281 49 L C -0.244 176.751 176.870 0.209 0.000 1.004 49 L CA -0.610 54.320 54.840 0.150 0.000 0.823 49 L CB 1.502 43.644 42.059 0.139 0.000 1.236 49 L HN 0.951 nan 8.230 nan 0.000 0.415 50 E N 4.136 124.424 120.200 0.146 0.000 2.158 50 E HA 0.644 4.986 4.350 -0.012 0.000 0.271 50 E C -2.776 173.877 176.600 0.088 0.000 0.911 50 E CA -2.044 54.450 56.400 0.157 0.000 0.767 50 E CB 1.146 30.954 29.700 0.181 0.000 1.120 50 E HN 0.335 nan 8.360 nan 0.000 0.405 51 P HA 0.184 nan 4.420 nan 0.000 0.271 51 P C 0.109 177.431 177.300 0.036 0.000 1.216 51 P CA -0.124 63.001 63.100 0.041 0.000 0.776 51 P CB 0.965 32.684 31.700 0.033 0.000 0.881 52 T N -0.109 114.460 114.554 0.024 0.000 2.910 52 T HA 0.614 4.956 4.350 -0.012 0.000 0.293 52 T C 0.148 174.857 174.700 0.015 0.000 1.015 52 T CA -0.420 61.692 62.100 0.020 0.000 1.094 52 T CB 0.281 69.158 68.868 0.016 0.000 0.968 52 T HN 0.505 nan 8.240 nan 0.000 0.521 61 D N 1.325 121.742 120.400 0.028 0.000 2.402 61 D HA 0.157 4.790 4.640 -0.012 0.000 0.268 61 D C 1.615 177.914 176.300 -0.001 0.000 1.294 61 D CA -0.082 53.928 54.000 0.015 0.000 0.945 61 D CB 0.356 41.168 40.800 0.020 0.000 1.112 61 D HN 0.405 nan 8.370 nan 0.000 0.517 62 L N 2.407 123.622 121.223 -0.012 0.000 2.291 62 L HA 0.117 4.449 4.340 -0.012 0.000 0.214 62 L C 2.627 179.457 176.870 -0.068 0.000 1.120 62 L CA 1.628 56.449 54.840 -0.032 0.000 0.799 62 L CB -1.403 40.642 42.059 -0.024 0.000 0.925 62 L HN 0.699 nan 8.230 nan 0.000 0.446 63 A N 0.255 123.045 122.820 -0.050 0.000 1.892 63 A HA -0.038 4.275 4.320 -0.012 0.000 0.218 63 A C 2.488 179.988 177.584 -0.140 0.000 1.188 63 A CA 3.070 55.075 52.037 -0.054 0.000 0.631 63 A CB -0.999 18.026 19.000 0.042 0.000 0.822 63 A HN 1.475 nan 8.150 nan 0.000 0.447 64 I N -2.448 118.048 120.570 -0.124 0.000 3.291 64 I HA 0.027 4.190 4.170 -0.012 0.000 0.279 64 I C 2.172 178.166 176.117 -0.204 0.000 1.294 64 I CA 1.571 62.791 61.300 -0.133 0.000 1.428 64 I CB -1.793 36.181 38.000 -0.042 0.000 1.070 64 I HN 0.528 nan 8.210 nan 0.000 0.478 65 C N -0.868 118.306 119.300 -0.209 0.000 2.912 65 C HA 0.334 4.786 4.460 -0.012 0.000 0.274 65 C C 1.508 176.387 174.990 -0.185 0.000 1.248 65 C CA -0.770 58.166 59.018 -0.137 0.000 1.694 65 C CB -1.079 26.635 27.740 -0.042 0.000 2.024 65 C HN 0.789 nan 8.230 nan 0.000 0.605 66 C N 2.346 121.431 119.300 -0.358 0.000 2.576 66 C HA 0.553 5.006 4.460 -0.012 0.000 0.401 66 C C -0.651 174.010 174.990 -0.549 0.000 1.314 66 C CA 0.042 58.878 59.018 -0.303 0.000 1.855 66 C CB -1.859 25.736 27.740 -0.242 0.000 2.537 66 C HN 0.484 nan 8.230 nan 0.000 0.578 67 F N 3.708 123.549 119.950 -0.183 0.000 2.540 67 F HA 0.466 4.986 4.527 -0.012 0.000 0.317 67 F C 0.761 176.495 175.800 -0.109 0.000 1.104 67 F CA -0.366 57.540 58.000 -0.157 0.000 0.913 67 F CB 2.081 40.997 39.000 -0.141 0.000 1.170 67 F HN 0.618 nan 8.300 nan 0.000 0.450 68 T N 1.170 115.764 114.554 0.066 0.000 2.795 68 T HA 0.515 4.858 4.350 -0.012 0.000 0.282 68 T C -0.313 174.427 174.700 0.067 0.000 0.980 68 T CA -0.766 61.357 62.100 0.039 0.000 1.012 68 T CB 0.927 69.792 68.868 -0.004 0.000 0.936 68 T HN 0.496 nan 8.240 nan 0.000 0.457 69 L N 3.427 124.682 121.223 0.053 0.000 2.415 69 L HA 0.179 4.512 4.340 -0.012 0.000 0.269 69 L C 1.956 178.865 176.870 0.064 0.000 1.244 69 L CA -0.154 54.717 54.840 0.053 0.000 1.113 69 L CB -0.296 41.788 42.059 0.041 0.000 1.352 69 L HN 0.897 nan 8.230 nan 0.000 0.433 70 E N 1.965 122.211 120.200 0.077 0.000 2.058 70 E HA -0.176 4.167 4.350 -0.012 0.000 0.194 70 E C 0.857 177.517 176.600 0.100 0.000 0.997 70 E CA 1.582 58.037 56.400 0.090 0.000 0.801 70 E CB 0.323 30.103 29.700 0.134 0.000 0.746 70 E HN 0.648 nan 8.360 nan 0.000 0.450 71 Q N -0.542 119.326 119.800 0.113 0.000 2.456 71 Q HA 0.535 4.867 4.340 -0.012 0.000 0.284 71 Q C -1.066 175.083 176.000 0.248 0.000 1.061 71 Q CA -0.271 55.649 55.803 0.196 0.000 0.799 71 Q CB 2.075 31.006 28.738 0.322 0.000 1.445 71 Q HN 0.059 nan 8.270 nan 0.000 0.411 72 S N 0.779 116.624 115.700 0.241 0.000 2.673 72 S HA 0.699 5.161 4.470 -0.012 0.000 0.256 72 S C -1.449 173.246 174.600 0.159 0.000 1.141 72 S CA -0.222 58.126 58.200 0.247 0.000 1.109 72 S CB -0.396 62.931 63.200 0.213 0.000 1.101 72 S HN 0.666 nan 8.310 nan 0.000 0.471 73 L N 3.364 124.604 121.223 0.028 0.000 2.341 73 L HA 0.649 4.982 4.340 -0.012 0.000 0.267 73 L C 0.766 177.344 176.870 -0.486 0.000 1.009 73 L CA -0.944 53.749 54.840 -0.245 0.000 0.819 73 L CB 2.270 44.179 42.059 -0.249 0.000 1.323 73 L HN 0.717 nan 8.230 nan 0.000 0.425 74 S N 0.385 115.666 115.700 -0.699 0.000 2.606 74 S HA 0.260 4.723 4.470 -0.012 0.000 0.257 74 S C 1.302 175.736 174.600 -0.277 0.000 1.327 74 S CA 0.002 57.871 58.200 -0.552 0.000 0.984 74 S CB 0.811 63.773 63.200 -0.397 0.000 0.941 74 S HN 0.572 nan 8.310 nan 0.000 0.576 75 V N 0.988 120.808 119.914 -0.156 0.000 2.287 75 V HA -0.178 3.935 4.120 -0.012 0.000 0.248 75 V C 2.866 178.876 176.094 -0.140 0.000 1.053 75 V CA 2.434 64.663 62.300 -0.117 0.000 1.027 75 V CB -1.085 30.713 31.823 -0.043 0.000 0.646 75 V HN 0.942 nan 8.190 nan 0.000 0.447 76 R N -0.171 120.258 120.500 -0.119 0.000 2.092 76 R HA 0.059 4.392 4.340 -0.012 0.000 0.231 76 R C 2.492 178.709 176.300 -0.139 0.000 1.119 76 R CA 1.277 57.312 56.100 -0.109 0.000 0.970 76 R CB -0.376 29.878 30.300 -0.077 0.000 0.864 76 R HN 0.672 nan 8.270 nan 0.000 0.440 77 A N 1.078 123.795 122.820 -0.171 0.000 1.902 77 A HA -0.154 4.159 4.320 -0.012 0.000 0.217 77 A C 2.036 179.475 177.584 -0.242 0.000 1.181 77 A CA 1.030 52.956 52.037 -0.186 0.000 0.623 77 A CB -0.423 18.457 19.000 -0.199 0.000 0.818 77 A HN 0.245 nan 8.150 nan 0.000 0.443 78 L N -0.192 120.837 121.223 -0.323 0.000 2.056 78 L HA -0.177 4.155 4.340 -0.012 0.000 0.207 78 L C 2.419 179.084 176.870 -0.341 0.000 1.078 78 L CA 2.279 56.840 54.840 -0.465 0.000 0.749 78 L CB -0.714 40.991 42.059 -0.590 0.000 0.901 78 L HN 0.493 nan 8.230 nan 0.000 0.433 79 Q N -0.860 118.796 119.800 -0.240 0.000 2.170 79 Q HA -0.262 4.071 4.340 -0.012 0.000 0.203 79 Q C 2.118 178.034 176.000 -0.141 0.000 0.976 79 Q CA 1.743 57.444 55.803 -0.170 0.000 0.858 79 Q CB -0.026 28.637 28.738 -0.125 0.000 0.907 79 Q HN 0.543 nan 8.270 nan 0.000 0.433 80 E N 0.346 120.463 120.200 -0.140 0.000 2.072 80 E HA -0.133 4.209 4.350 -0.012 0.000 0.190 80 E C 1.784 178.319 176.600 -0.109 0.000 0.982 80 E CA 0.803 57.138 56.400 -0.108 0.000 0.803 80 E CB -0.026 29.616 29.700 -0.097 0.000 0.755 80 E HN 0.178 nan 8.360 nan 0.000 0.453 81 M N 0.085 119.599 119.600 -0.144 0.000 2.159 81 M HA -0.120 4.352 4.480 -0.012 0.000 0.263 81 M C 1.799 178.030 176.300 -0.114 0.000 1.063 81 M CA 1.412 56.635 55.300 -0.129 0.000 1.110 81 M CB -0.323 32.174 32.600 -0.172 0.000 1.374 81 M HN 0.215 nan 8.290 nan 0.000 0.411 82 L N -0.060 121.073 121.223 -0.149 0.000 2.141 82 L HA -0.111 4.221 4.340 -0.012 0.000 0.209 82 L C 2.571 179.394 176.870 -0.078 0.000 1.094 82 L CA 0.999 55.770 54.840 -0.115 0.000 0.763 82 L CB -0.828 41.145 42.059 -0.143 0.000 0.908 82 L HN 0.322 nan 8.230 nan 0.000 0.437 83 A N 0.022 122.794 122.820 -0.079 0.000 2.067 83 A HA 0.004 4.317 4.320 -0.012 0.000 0.217 83 A C 1.431 178.987 177.584 -0.046 0.000 1.156 83 A CA 1.075 53.077 52.037 -0.058 0.000 0.683 83 A CB -1.156 17.809 19.000 -0.058 0.000 0.808 83 A HN 0.482 nan 8.150 nan 0.000 0.455 99 R N 2.413 122.937 120.500 0.040 0.000 2.522 99 R HA 0.279 4.612 4.340 -0.012 0.000 0.284 99 R C -0.604 175.714 176.300 0.030 0.000 1.032 99 R CA 0.776 56.900 56.100 0.039 0.000 1.049 99 R CB 0.263 30.597 30.300 0.057 0.000 0.956 99 R HN 0.489 nan 8.270 nan 0.000 0.422 100 T N 5.637 120.191 114.554 0.000 0.000 2.869 100 T HA 0.178 4.520 4.350 -0.012 0.000 0.295 100 T C -0.150 174.499 174.700 -0.085 0.000 0.987 100 T CA -0.583 61.495 62.100 -0.038 0.000 1.109 100 T CB 0.717 69.527 68.868 -0.096 0.000 0.932 100 T HN 0.290 nan 8.240 nan 0.000 0.518 101 L N 3.727 124.894 121.223 -0.093 0.000 2.367 101 L HA 0.376 4.709 4.340 -0.012 0.000 0.275 101 L C -0.060 176.621 176.870 -0.315 0.000 1.129 101 L CA 0.417 55.162 54.840 -0.159 0.000 0.839 101 L CB 0.016 42.004 42.059 -0.117 0.000 1.133 101 L HN 0.485 nan 8.230 nan 0.000 0.453 102 L N 3.077 124.005 121.223 -0.493 0.000 2.333 102 L HA 0.458 4.791 4.340 -0.012 0.000 0.269 102 L C -0.849 175.781 176.870 -0.400 0.000 1.010 102 L CA -1.043 53.491 54.840 -0.510 0.000 0.818 102 L CB 1.252 42.916 42.059 -0.658 0.000 1.306 102 L HN 0.287 nan 8.230 nan 0.000 0.430 103 Y N 0.894 121.113 120.300 -0.136 0.000 2.465 103 Y HA 0.356 4.898 4.550 -0.013 0.000 0.331 103 Y C 1.240 177.117 175.900 -0.038 0.000 1.102 103 Y CA 1.452 59.512 58.100 -0.067 0.000 1.358 103 Y CB 0.809 39.262 38.460 -0.010 0.000 1.213 103 Y HN 0.821 nan 8.280 nan 0.000 0.525 104 G N 1.051 109.891 108.800 0.066 0.000 2.307 104 G HA2 -0.216 3.737 3.960 -0.012 0.000 0.210 104 G HA3 -0.216 3.737 3.960 -0.012 0.000 0.210 104 G C 0.061 175.040 174.900 0.131 0.000 1.005 104 G CA -0.423 44.726 45.100 0.082 0.000 0.634 104 G HN 0.694 nan 8.290 nan 0.000 0.496 105 H N 1.322 120.369 119.070 -0.038 0.000 2.790 105 H HA 0.488 5.038 4.556 -0.011 0.000 0.358 105 H C 0.639 175.976 175.328 0.015 0.000 1.103 105 H CA 0.194 56.232 56.048 -0.017 0.000 1.426 105 H CB 1.273 31.025 29.762 -0.017 0.000 1.424 105 H HN 0.564 nan 8.280 nan 0.000 0.599 106 A N 3.906 126.803 122.820 0.128 0.000 2.292 106 A HA 0.450 4.763 4.320 -0.012 0.000 0.319 106 A C 0.091 177.930 177.584 0.425 0.000 1.206 106 A CA -0.674 51.500 52.037 0.227 0.000 0.835 106 A CB 0.039 19.117 19.000 0.131 0.000 1.164 106 A HN 0.688 nan 8.150 nan 0.000 0.505 107 I N -0.098 120.731 120.570 0.432 0.000 2.607 107 I HA 0.790 4.953 4.170 -0.012 0.000 0.305 107 I C -0.867 175.344 176.117 0.157 0.000 0.995 107 I CA -1.133 60.366 61.300 0.332 0.000 1.148 107 I CB 1.684 39.782 38.000 0.164 0.000 1.323 107 I HN 0.452 nan 8.210 nan 0.000 0.461 108 L N 5.439 126.602 121.223 -0.100 0.000 2.319 108 L HA 0.574 4.907 4.340 -0.012 0.000 0.281 108 L C -1.224 175.613 176.870 -0.055 0.000 1.005 108 L CA -0.244 54.357 54.840 -0.398 0.000 0.828 108 L CB 1.366 42.935 42.059 -0.816 0.000 1.227 108 L HN 0.594 nan 8.230 nan 0.000 0.415 109 L N 5.387 126.634 121.223 0.041 0.000 2.298 109 L HA 0.572 4.905 4.340 -0.012 0.000 0.284 109 L C -0.129 176.915 176.870 0.290 0.000 1.013 109 L CA -0.500 54.414 54.840 0.123 0.000 0.824 109 L CB 1.487 43.502 42.059 -0.073 0.000 1.221 109 L HN 0.572 nan 8.230 nan 0.000 0.418 110 R N 2.553 123.170 120.500 0.195 0.000 2.255 110 R HA 0.213 4.546 4.340 -0.012 0.000 0.326 110 R C -0.193 176.064 176.300 -0.073 0.000 0.986 110 R CA -0.654 55.404 56.100 -0.069 0.000 0.847 110 R CB 0.644 30.812 30.300 -0.220 0.000 1.111 110 R HN 0.565 nan 8.270 nan 0.000 0.452 111 H N 3.835 122.739 119.070 -0.277 0.000 3.091 111 H HA 0.004 4.553 4.556 -0.012 0.000 0.289 111 H C 0.534 175.638 175.328 -0.375 0.000 0.995 111 H CA 0.785 56.494 56.048 -0.566 0.000 1.461 111 H CB 1.334 30.829 29.762 -0.445 0.000 1.510 111 H HN 0.858 nan 8.280 nan 0.000 0.546 112 A N 5.306 127.784 122.820 -0.570 0.000 1.972 112 A HA -0.185 4.128 4.320 -0.012 0.000 0.219 112 A C 2.238 179.707 177.584 -0.192 0.000 1.169 112 A CA 1.278 53.126 52.037 -0.316 0.000 0.635 112 A CB -0.480 18.343 19.000 -0.295 0.000 0.810 112 A HN 0.898 nan 8.150 nan 0.000 0.446 113 H N 0.455 119.371 119.070 -0.257 0.000 2.343 113 H HA -0.045 4.503 4.556 -0.012 0.000 0.303 113 H C 2.132 177.467 175.328 0.012 0.000 1.068 113 H CA 1.996 58.002 56.048 -0.069 0.000 1.359 113 H CB 0.096 29.859 29.762 0.003 0.000 1.402 113 H HN 0.567 nan 8.280 nan 0.000 0.515 114 S N -0.872 114.995 115.700 0.279 0.000 2.540 114 S HA 0.199 4.661 4.470 -0.012 0.000 0.218 114 S C 1.477 176.067 174.600 -0.017 0.000 0.977 114 S CA 0.805 59.072 58.200 0.113 0.000 0.918 114 S CB 0.302 63.539 63.200 0.061 0.000 0.806 114 S HN 0.736 nan 8.310 nan 0.000 0.496 115 R N 0.083 120.544 120.500 -0.064 0.000 3.863 115 R HA -0.188 4.145 4.340 -0.012 0.000 0.313 115 R C 0.176 176.301 176.300 -0.290 0.000 1.202 115 R CA 1.737 57.734 56.100 -0.171 0.000 0.852 115 R CB -3.000 27.228 30.300 -0.121 0.000 1.292 115 R HN 0.688 nan 8.270 nan 0.000 0.519 116 M N -1.540 117.920 119.600 -0.233 0.000 2.527 116 M HA 0.791 5.263 4.480 -0.012 0.000 0.283 116 M C -0.133 175.955 176.300 -0.354 0.000 1.188 116 M CA -0.930 54.228 55.300 -0.235 0.000 0.941 116 M CB 1.356 33.906 32.600 -0.083 0.000 1.498 116 M HN 0.253 nan 8.290 nan 0.000 0.510 117 Y N 0.376 120.713 120.300 0.063 0.000 2.409 117 Y HA 0.418 4.962 4.550 -0.009 0.000 0.343 117 Y C -0.552 175.426 175.900 0.130 0.000 0.973 117 Y CA -0.949 57.201 58.100 0.084 0.000 1.064 117 Y CB 1.277 39.732 38.460 -0.008 0.000 1.207 117 Y HN 0.402 nan 8.280 nan 0.000 0.452 118 L N 4.252 125.682 121.223 0.345 0.000 2.500 118 L HA 0.351 4.684 4.340 -0.012 0.000 0.272 118 L C 0.061 177.168 176.870 0.396 0.000 1.149 118 L CA 0.574 55.570 54.840 0.260 0.000 0.897 118 L CB -0.420 41.610 42.059 -0.048 0.000 1.178 118 L HN 0.708 nan 8.230 nan 0.000 0.473 119 S N 3.980 119.887 115.700 0.345 0.000 2.627 119 S HA 0.459 4.921 4.470 -0.012 0.000 0.283 119 S C -0.654 174.119 174.600 0.287 0.000 1.127 119 S CA -0.963 57.401 58.200 0.273 0.000 0.863 119 S CB 1.102 64.353 63.200 0.087 0.000 1.121 119 S HN 0.763 nan 8.310 nan 0.000 0.479 120 C N 3.126 122.450 119.300 0.039 0.000 2.394 120 C HA 0.581 5.033 4.460 -0.012 0.000 0.362 120 C C 0.169 175.118 174.990 -0.069 0.000 1.268 120 C CA -0.646 58.381 59.018 0.014 0.000 1.828 120 C CB -2.015 25.612 27.740 -0.189 0.000 2.442 120 C HN 0.744 nan 8.230 nan 0.000 0.549 121 L N 5.472 126.682 121.223 -0.023 0.000 2.439 121 L HA 0.418 4.751 4.340 -0.012 0.000 0.259 121 L C 1.858 178.556 176.870 -0.286 0.000 1.129 121 L CA 0.284 55.071 54.840 -0.088 0.000 0.803 121 L CB 0.557 42.619 42.059 0.005 0.000 1.161 121 L HN 0.894 nan 8.230 nan 0.000 0.462 122 T N -1.098 113.295 114.554 -0.268 0.000 2.985 122 T HA -0.025 4.318 4.350 -0.012 0.000 0.266 122 T C 0.938 175.532 174.700 -0.177 0.000 1.076 122 T CA 1.167 63.036 62.100 -0.384 0.000 1.135 122 T CB -0.421 68.323 68.868 -0.206 0.000 0.890 122 T HN 0.702 nan 8.240 nan 0.000 0.480 123 T N 0.052 114.598 114.554 -0.012 0.000 2.868 123 T HA 0.578 4.921 4.350 -0.012 0.000 0.292 123 T C 0.055 174.900 174.700 0.242 0.000 1.028 123 T CA -0.562 61.603 62.100 0.109 0.000 1.059 123 T CB 1.373 70.284 68.868 0.072 0.000 0.991 123 T HN 0.129 nan 8.240 nan 0.000 0.531 131 L N 1.175 122.315 121.223 -0.139 0.000 2.667 131 L HA 0.422 4.755 4.340 -0.012 0.000 0.232 131 L C 1.265 177.764 176.870 -0.619 0.000 1.138 131 L CA 0.327 55.001 54.840 -0.277 0.000 0.921 131 L CB 0.845 42.864 42.059 -0.067 0.000 1.180 131 L HN 0.885 nan 8.230 nan 0.000 0.487 132 A N -0.141 122.398 122.820 -0.470 0.000 2.346 132 A HA 0.528 4.841 4.320 -0.012 0.000 0.252 132 A C -0.721 176.589 177.584 -0.457 0.000 1.089 132 A CA 0.172 51.926 52.037 -0.472 0.000 0.797 132 A CB 0.212 19.087 19.000 -0.208 0.000 1.047 132 A HN 0.072 nan 8.150 nan 0.000 0.494 133 F N -0.155 119.769 119.950 -0.043 0.000 2.546 133 F HA 0.351 4.869 4.527 -0.015 0.000 0.320 133 F C 0.044 175.874 175.800 0.049 0.000 1.076 133 F CA -1.136 56.866 58.000 0.003 0.000 0.928 133 F CB 1.593 40.590 39.000 -0.006 0.000 1.189 133 F HN 0.489 nan 8.300 nan 0.000 0.465 134 D N 1.054 121.625 120.400 0.286 0.000 2.362 134 D HA 0.372 5.004 4.640 -0.012 0.000 0.242 134 D C -0.582 175.830 176.300 0.186 0.000 1.132 134 D CA 0.186 54.300 54.000 0.191 0.000 0.907 134 D CB 1.470 42.355 40.800 0.143 0.000 1.195 134 D HN 0.080 nan 8.370 nan 0.000 0.429 135 V N 0.974 120.987 119.914 0.166 0.000 2.444 135 V HA 0.710 4.823 4.120 -0.012 0.000 0.294 135 V C 0.788 176.953 176.094 0.118 0.000 1.022 135 V CA -0.388 62.012 62.300 0.167 0.000 0.850 135 V CB 1.441 33.356 31.823 0.153 0.000 0.992 135 V HN 0.698 nan 8.190 nan 0.000 0.426 136 G N 3.965 112.834 108.800 0.115 0.000 3.195 136 G HA2 0.733 4.686 3.960 -0.012 0.000 0.217 136 G HA3 0.733 4.686 3.960 -0.012 0.000 0.217 136 G C -1.375 173.578 174.900 0.088 0.000 1.166 136 G CA -0.719 44.433 45.100 0.086 0.000 0.812 136 G HN 0.490 nan 8.290 nan 0.000 0.617 137 L N 0.552 121.807 121.223 0.054 0.000 2.346 137 L HA 0.568 4.901 4.340 -0.012 0.000 0.274 137 L C -0.281 176.625 176.870 0.061 0.000 1.007 137 L CA -0.539 54.331 54.840 0.051 0.000 0.818 137 L CB 2.199 44.233 42.059 -0.042 0.000 1.284 137 L HN 0.502 nan 8.230 nan 0.000 0.424 138 Q N 0.853 120.716 119.800 0.105 0.000 2.301 138 Q HA 0.211 4.544 4.340 -0.012 0.000 0.267 138 Q C 0.019 176.108 176.000 0.148 0.000 1.035 138 Q CA -0.434 55.432 55.803 0.106 0.000 0.856 138 Q CB 2.298 31.098 28.738 0.104 0.000 1.337 138 Q HN 0.599 nan 8.270 nan 0.000 0.450 139 E N 0.977 121.246 120.200 0.114 0.000 2.474 139 E HA 0.035 4.378 4.350 -0.012 0.000 0.194 139 E C -0.694 176.017 176.600 0.185 0.000 1.041 139 E CA 0.461 56.932 56.400 0.119 0.000 0.874 139 E CB 0.632 30.370 29.700 0.063 0.000 0.914 139 E HN 0.449 nan 8.360 nan 0.000 0.498 140 D N -1.787 118.718 120.400 0.175 0.000 2.583 140 D HA 0.241 4.874 4.640 -0.012 0.000 0.248 140 D C -0.917 175.298 176.300 -0.142 0.000 1.209 140 D CA -0.401 53.654 54.000 0.091 0.000 0.848 140 D CB 1.781 42.602 40.800 0.034 0.000 1.431 140 D HN -0.059 nan 8.370 nan 0.000 0.436 141 A N 0.373 122.984 122.820 -0.349 0.000 2.476 141 A HA 0.226 4.539 4.320 -0.012 0.000 0.263 141 A C 0.622 178.116 177.584 -0.151 0.000 1.342 141 A CA -0.062 51.670 52.037 -0.508 0.000 0.926 141 A CB -0.673 17.933 19.000 -0.657 0.000 1.019 141 A HN 0.370 nan 8.150 nan 0.000 0.515 142 T N -1.884 112.623 114.554 -0.078 0.000 2.771 142 T HA 0.586 4.929 4.350 -0.012 0.000 0.291 142 T C 0.454 175.157 174.700 0.006 0.000 0.954 142 T CA 0.160 62.255 62.100 -0.009 0.000 1.045 142 T CB 1.102 69.964 68.868 -0.009 0.000 0.917 142 T HN 1.853 nan 8.240 nan 0.000 0.484 143 G N 2.750 111.576 108.800 0.043 0.000 2.592 143 G HA2 -0.122 3.831 3.960 -0.012 0.000 0.684 143 G HA3 -0.122 3.831 3.960 -0.012 0.000 0.684 143 G C 0.054 175.022 174.900 0.113 0.000 1.291 143 G CA -0.159 44.961 45.100 0.034 0.000 0.891 143 G HN 0.647 nan 8.290 nan 0.000 0.544 144 E N -0.081 120.150 120.200 0.051 0.000 2.250 144 E HA 0.210 4.553 4.350 -0.012 0.000 0.192 144 E C 2.832 179.442 176.600 0.015 0.000 0.986 144 E CA 0.896 57.342 56.400 0.076 0.000 0.849 144 E CB -0.020 29.660 29.700 -0.033 0.000 0.797 144 E HN 0.820 nan 8.360 nan 0.000 0.482 145 A N 1.353 124.124 122.820 -0.081 0.000 1.927 145 A HA -0.254 4.059 4.320 -0.012 0.000 0.220 145 A C 2.353 179.764 177.584 -0.290 0.000 1.185 145 A CA 1.695 53.612 52.037 -0.199 0.000 0.639 145 A CB -1.111 17.803 19.000 -0.143 0.000 0.820 145 A HN 0.580 nan 8.150 nan 0.000 0.451 146 C N -4.326 114.851 119.300 -0.205 0.000 2.551 146 C HA 0.422 4.875 4.460 -0.012 0.000 0.284 146 C C 0.333 175.052 174.990 -0.452 0.000 1.329 146 C CA -1.541 57.321 59.018 -0.259 0.000 1.683 146 C CB -2.329 25.228 27.740 -0.305 0.000 1.730 146 C HN 0.472 nan 8.230 nan 0.000 0.591 147 W N 0.308 121.415 121.300 -0.322 0.000 2.529 147 W HA 0.562 5.216 4.660 -0.010 0.000 0.321 147 W C -0.801 175.469 176.519 -0.414 0.000 1.047 147 W CA -0.593 56.619 57.345 -0.222 0.000 1.216 147 W CB 0.688 30.055 29.460 -0.154 0.000 1.357 147 W HN 0.194 nan 8.180 nan 0.000 0.489 148 W N 2.083 123.501 121.300 0.197 0.000 2.739 148 W HA 0.519 5.178 4.660 -0.003 0.000 0.331 148 W C -0.077 176.514 176.519 0.121 0.000 1.049 148 W CA -1.038 56.371 57.345 0.107 0.000 1.234 148 W CB 1.585 31.047 29.460 0.003 0.000 1.404 148 W HN 0.151 nan 8.180 nan 0.000 0.477 149 T N 0.190 114.929 114.554 0.308 0.000 2.875 149 T HA 0.736 5.078 4.350 -0.012 0.000 0.284 149 T C -0.271 174.484 174.700 0.091 0.000 0.995 149 T CA -0.837 61.359 62.100 0.159 0.000 1.060 149 T CB 0.934 69.873 68.868 0.119 0.000 0.967 149 T HN 0.371 nan 8.240 nan 0.000 0.476 150 M N 2.949 122.522 119.600 -0.045 0.000 2.233 150 M HA 0.426 4.899 4.480 -0.012 0.000 0.355 150 M C -0.655 175.586 176.300 -0.098 0.000 1.191 150 M CA -0.394 54.911 55.300 0.008 0.000 1.101 150 M CB 0.804 33.386 32.600 -0.030 0.000 1.592 150 M HN 0.769 nan 8.290 nan 0.000 0.461 151 H N 1.817 121.133 119.070 0.410 0.000 2.806 151 H HA 0.484 5.031 4.556 -0.014 0.000 0.367 151 H C -2.509 172.954 175.328 0.225 0.000 1.136 151 H CA -1.490 54.766 56.048 0.346 0.000 1.178 151 H CB 1.766 31.673 29.762 0.242 0.000 1.718 151 H HN 0.389 nan 8.280 nan 0.000 0.540 152 P HA 0.137 nan 4.420 nan 0.000 0.277 152 P C -0.003 177.270 177.300 -0.044 0.000 1.240 152 P CA -0.232 62.691 63.100 -0.295 0.000 0.798 152 P CB 1.679 32.963 31.700 -0.694 0.000 0.979 153 A N 2.960 125.769 122.820 -0.018 0.000 1.826 153 A HA 0.084 4.397 4.320 -0.012 0.000 0.214 153 A C 0.789 178.361 177.584 -0.020 0.000 1.212 153 A CA 1.823 53.864 52.037 0.007 0.000 0.605 153 A CB -1.042 17.969 19.000 0.019 0.000 0.861 153 A HN 0.731 nan 8.150 nan 0.000 0.447 154 S N -3.036 112.644 115.700 -0.033 0.000 2.605 154 S HA 0.678 5.141 4.470 -0.012 0.000 0.279 154 S C -0.702 173.875 174.600 -0.038 0.000 1.166 154 S CA 0.274 58.454 58.200 -0.033 0.000 0.975 154 S CB 1.076 64.264 63.200 -0.019 0.000 1.111 154 S HN 1.259 nan 8.310 nan 0.000 0.465 160 G N 1.156 110.033 108.800 0.128 0.000 2.241 160 G HA2 -0.229 3.724 3.960 -0.012 0.000 0.244 160 G HA3 -0.229 3.724 3.960 -0.012 0.000 0.244 160 G C 0.398 175.315 174.900 0.028 0.000 0.998 160 G CA 0.488 45.623 45.100 0.059 0.000 0.621 160 G HN 0.849 nan 8.290 nan 0.000 0.519 161 E N 1.008 121.270 120.200 0.104 0.000 2.374 161 E HA 0.430 4.773 4.350 -0.012 0.000 0.260 161 E C 0.248 176.877 176.600 0.047 0.000 1.101 161 E CA -0.447 56.001 56.400 0.081 0.000 0.907 161 E CB 0.631 30.410 29.700 0.132 0.000 1.014 161 E HN 0.342 nan 8.360 nan 0.000 0.427 162 K N 0.810 121.144 120.400 -0.110 0.000 2.401 162 K HA 0.106 4.419 4.320 -0.012 0.000 0.278 162 K C -0.638 175.927 176.600 -0.059 0.000 1.018 162 K CA -0.291 55.844 56.287 -0.254 0.000 0.981 162 K CB 0.593 32.647 32.500 -0.743 0.000 0.933 162 K HN 0.179 nan 8.250 nan 0.000 0.477 163 V N 4.710 124.516 119.914 -0.180 0.000 2.405 163 V HA 0.088 4.201 4.120 -0.012 0.000 0.264 163 V C 0.545 176.716 176.094 0.128 0.000 1.048 163 V CA -0.263 61.931 62.300 -0.178 0.000 0.966 163 V CB 0.130 31.695 31.823 -0.429 0.000 1.015 163 V HN 0.634 nan 8.190 nan 0.000 0.477 164 R N 3.066 123.706 120.500 0.234 0.000 2.490 164 R HA 0.437 4.770 4.340 -0.012 0.000 0.278 164 R C -0.487 175.873 176.300 0.101 0.000 1.069 164 R CA -0.615 55.615 56.100 0.216 0.000 1.080 164 R CB 1.148 31.556 30.300 0.179 0.000 1.030 164 R HN 0.537 nan 8.270 nan 0.000 0.491 165 V N 2.371 122.309 119.914 0.040 0.000 2.529 165 V HA 0.172 4.285 4.120 -0.012 0.000 0.292 165 V C 1.092 177.200 176.094 0.024 0.000 1.028 165 V CA 1.105 63.418 62.300 0.021 0.000 1.074 165 V CB 0.808 32.626 31.823 -0.009 0.000 0.958 165 V HN 1.058 nan 8.190 nan 0.000 0.481 166 G N 3.708 112.530 108.800 0.037 0.000 2.341 166 G HA2 -0.151 3.802 3.960 -0.012 0.000 0.278 166 G HA3 -0.151 3.802 3.960 -0.012 0.000 0.278 166 G C -0.527 174.406 174.900 0.056 0.000 1.111 166 G CA -0.081 45.042 45.100 0.038 0.000 0.982 166 G HN 0.735 nan 8.290 nan 0.000 0.502 167 D N -0.239 120.212 120.400 0.084 0.000 2.419 167 D HA 0.522 5.155 4.640 -0.012 0.000 0.234 167 D C -0.352 176.023 176.300 0.126 0.000 1.014 167 D CA -0.528 53.541 54.000 0.116 0.000 0.919 167 D CB 1.009 41.915 40.800 0.177 0.000 1.366 167 D HN 0.095 nan 8.370 nan 0.000 0.490 168 D N 0.526 120.998 120.400 0.120 0.000 2.383 168 D HA 0.356 4.988 4.640 -0.012 0.000 0.252 168 D C -0.459 175.955 176.300 0.190 0.000 1.166 168 D CA 0.225 54.295 54.000 0.116 0.000 0.879 168 D CB 0.496 41.338 40.800 0.069 0.000 1.164 168 D HN 0.118 nan 8.370 nan 0.000 0.462 169 L N 2.764 124.118 121.223 0.219 0.000 2.386 169 L HA 0.438 4.771 4.340 -0.012 0.000 0.271 169 L C -0.715 176.347 176.870 0.321 0.000 0.993 169 L CA -0.920 54.097 54.840 0.294 0.000 0.819 169 L CB 1.937 44.153 42.059 0.261 0.000 1.294 169 L HN 0.190 nan 8.230 nan 0.000 0.414 170 I N 4.412 125.192 120.570 0.349 0.000 2.307 170 I HA 0.260 4.423 4.170 -0.012 0.000 0.289 170 I C -0.509 175.870 176.117 0.437 0.000 1.021 170 I CA -0.490 61.051 61.300 0.402 0.000 1.224 170 I CB 1.231 39.466 38.000 0.392 0.000 1.376 170 I HN 0.298 nan 8.210 nan 0.000 0.470 171 L N 7.901 129.366 121.223 0.402 0.000 2.264 171 L HA 0.428 4.761 4.340 -0.012 0.000 0.289 171 L C 0.039 177.194 176.870 0.475 0.000 1.044 171 L CA -0.384 54.650 54.840 0.323 0.000 0.807 171 L CB 1.530 43.588 42.059 -0.001 0.000 1.192 171 L HN 0.205 nan 8.230 nan 0.000 0.425 172 V N 2.340 122.551 119.914 0.495 0.000 2.448 172 V HA 0.418 4.531 4.120 -0.012 0.000 0.295 172 V C 0.394 176.662 176.094 0.291 0.000 1.025 172 V CA -0.846 61.670 62.300 0.360 0.000 0.859 172 V CB 1.717 33.681 31.823 0.236 0.000 0.988 172 V HN 0.801 nan 8.190 nan 0.000 0.431 173 S N 3.231 118.983 115.700 0.087 0.000 2.549 173 S HA 0.146 4.608 4.470 -0.012 0.000 0.286 173 S C 1.015 175.484 174.600 -0.219 0.000 1.314 173 S CA -0.264 57.682 58.200 -0.424 0.000 1.062 173 S CB 1.157 64.077 63.200 -0.467 0.000 0.865 173 S HN 0.484 nan 8.310 nan 0.000 0.498 174 V N 4.783 124.543 119.914 -0.257 0.000 2.446 174 V HA -0.068 4.045 4.120 -0.012 0.000 0.244 174 V C 2.549 178.577 176.094 -0.110 0.000 1.039 174 V CA 1.896 64.127 62.300 -0.115 0.000 1.045 174 V CB -0.789 30.997 31.823 -0.061 0.000 0.681 174 V HN 1.017 nan 8.190 nan 0.000 0.459 175 S N 0.897 116.503 115.700 -0.156 0.000 2.387 175 S HA -0.127 4.336 4.470 -0.012 0.000 0.226 175 S C 1.896 176.455 174.600 -0.069 0.000 1.026 175 S CA 1.385 59.517 58.200 -0.114 0.000 0.972 175 S CB -0.342 62.770 63.200 -0.147 0.000 0.814 175 S HN 0.669 nan 8.310 nan 0.000 0.477 176 S N 0.218 115.881 115.700 -0.062 0.000 2.540 176 S HA 0.304 4.767 4.470 -0.012 0.000 0.222 176 S C 0.301 174.941 174.600 0.066 0.000 1.008 176 S CA 0.139 58.376 58.200 0.062 0.000 0.939 176 S CB -0.410 62.901 63.200 0.184 0.000 0.865 176 S HN 0.507 nan 8.310 nan 0.000 0.499 177 E N 0.276 120.468 120.200 -0.013 0.000 2.791 177 E HA -0.194 4.149 4.350 -0.012 0.000 0.271 177 E C -0.341 176.203 176.600 -0.093 0.000 1.044 177 E CA 0.385 56.763 56.400 -0.038 0.000 0.814 177 E CB -1.234 28.467 29.700 0.002 0.000 1.400 177 E HN 0.612 nan 8.360 nan 0.000 0.423 178 R N -0.227 120.228 120.500 -0.074 0.000 2.668 178 R HA 0.478 4.811 4.340 -0.012 0.000 0.279 178 R C -0.538 175.740 176.300 -0.035 0.000 0.976 178 R CA -0.677 55.363 56.100 -0.100 0.000 0.978 178 R CB 0.854 31.127 30.300 -0.046 0.000 1.133 178 R HN -0.014 nan 8.270 nan 0.000 0.484 179 Y N 1.213 121.649 120.300 0.227 0.000 2.304 179 Y HA 0.160 4.705 4.550 -0.008 0.000 0.327 179 Y C 0.374 176.482 175.900 0.347 0.000 1.209 179 Y CA -0.703 57.576 58.100 0.298 0.000 1.299 179 Y CB 0.438 39.055 38.460 0.262 0.000 1.249 179 Y HN 0.298 nan 8.280 nan 0.000 0.519 180 L N 4.252 125.777 121.223 0.503 0.000 2.500 180 L HA 0.093 4.426 4.340 -0.012 0.000 0.272 180 L C -0.612 176.641 176.870 0.638 0.000 1.149 180 L CA 0.526 55.570 54.840 0.341 0.000 0.897 180 L CB -0.722 41.205 42.059 -0.220 0.000 1.178 180 L HN 0.687 nan 8.230 nan 0.000 0.473 181 H N 3.797 123.113 119.070 0.409 0.000 2.600 181 H HA 0.503 5.052 4.556 -0.012 0.000 0.357 181 H C -1.230 174.263 175.328 0.275 0.000 1.106 181 H CA -0.903 55.337 56.048 0.321 0.000 1.193 181 H CB 1.493 31.381 29.762 0.210 0.000 1.594 181 H HN 0.607 nan 8.280 nan 0.000 0.526 182 L N 4.813 125.735 121.223 -0.500 0.000 2.278 182 L HA 0.418 4.751 4.340 -0.012 0.000 0.287 182 L C -0.755 175.705 176.870 -0.684 0.000 1.072 182 L CA 0.016 54.596 54.840 -0.434 0.000 0.819 182 L CB 0.540 42.370 42.059 -0.382 0.000 1.176 182 L HN 0.715 nan 8.230 nan 0.000 0.435 183 S N 1.581 117.139 115.700 -0.238 0.000 2.449 183 S HA 0.375 4.838 4.470 -0.012 0.000 0.310 183 S C 0.299 174.894 174.600 -0.007 0.000 1.096 183 S CA -0.348 57.831 58.200 -0.035 0.000 1.095 183 S CB 1.533 64.817 63.200 0.140 0.000 1.007 183 S HN 0.657 nan 8.310 nan 0.000 0.474 184 T N 1.524 116.079 114.554 0.003 0.000 3.228 184 T HA 0.487 4.829 4.350 -0.012 0.000 0.278 184 T C 0.518 175.231 174.700 0.022 0.000 1.014 184 T CA -0.003 62.100 62.100 0.004 0.000 0.904 184 T CB -0.773 68.085 68.868 -0.016 0.000 1.110 184 T HN 0.945 nan 8.240 nan 0.000 0.541 185 A N 0.275 123.118 122.820 0.038 0.000 2.462 185 A HA 0.611 4.924 4.320 -0.012 0.000 0.243 185 A C 1.534 179.137 177.584 0.031 0.000 1.076 185 A CA 0.527 52.587 52.037 0.038 0.000 0.773 185 A CB -0.757 18.272 19.000 0.049 0.000 1.010 185 A HN 1.562 nan 8.150 nan 0.000 0.493 186 S N -0.004 115.711 115.700 0.024 0.000 3.358 186 S HA 0.155 4.618 4.470 -0.012 0.000 0.309 186 S C 2.289 176.899 174.600 0.017 0.000 1.247 186 S CA 1.930 60.142 58.200 0.020 0.000 0.961 186 S CB -1.753 61.460 63.200 0.022 0.000 1.074 186 S HN 2.963 nan 8.310 nan 0.000 0.625 187 G N -2.465 106.345 108.800 0.016 0.000 2.199 187 G HA2 0.350 4.303 3.960 -0.012 0.000 0.254 187 G HA3 0.350 4.303 3.960 -0.012 0.000 0.254 187 G C 0.305 175.215 174.900 0.017 0.000 0.982 187 G CA 1.390 46.498 45.100 0.014 0.000 0.632 187 G HN 2.417 nan 8.290 nan 0.000 0.529 188 E N 0.709 120.923 120.200 0.024 0.000 2.152 188 E HA 0.702 5.045 4.350 -0.012 0.000 0.285 188 E C 0.386 177.009 176.600 0.038 0.000 1.043 188 E CA -0.449 55.970 56.400 0.031 0.000 0.839 188 E CB 0.551 30.273 29.700 0.036 0.000 1.069 188 E HN 0.731 nan 8.360 nan 0.000 0.399 189 L N 2.815 124.064 121.223 0.044 0.000 2.375 189 L HA 0.465 4.798 4.340 -0.012 0.000 0.276 189 L C 1.004 177.923 176.870 0.081 0.000 1.162 189 L CA -0.212 54.658 54.840 0.049 0.000 0.991 189 L CB 0.045 42.132 42.059 0.047 0.000 1.315 189 L HN 0.836 nan 8.230 nan 0.000 0.431 190 Q N 2.132 121.978 119.800 0.077 0.000 2.306 190 Q HA 0.648 4.981 4.340 -0.012 0.000 0.265 190 Q C -0.749 175.318 176.000 0.112 0.000 1.022 190 Q CA -0.564 55.303 55.803 0.107 0.000 0.853 190 Q CB 2.925 31.723 28.738 0.101 0.000 1.327 190 Q HN 0.293 nan 8.270 nan 0.000 0.449 191 V N 1.907 121.906 119.914 0.141 0.000 2.427 191 V HA 0.746 4.859 4.120 -0.012 0.000 0.286 191 V C -1.392 174.802 176.094 0.167 0.000 1.034 191 V CA 0.240 62.639 62.300 0.164 0.000 0.893 191 V CB 1.380 33.300 31.823 0.162 0.000 0.982 191 V HN 1.184 nan 8.190 nan 0.000 0.452 192 D N 5.171 125.699 120.400 0.213 0.000 2.744 192 D HA 0.740 5.373 4.640 -0.012 0.000 0.304 192 D C -0.838 175.624 176.300 0.270 0.000 1.179 192 D CA -0.318 53.815 54.000 0.222 0.000 1.024 192 D CB 1.884 42.801 40.800 0.195 0.000 1.453 192 D HN 0.794 nan 8.370 nan 0.000 0.529 193 A N -0.125 122.841 122.820 0.243 0.000 2.285 193 A HA 0.677 4.990 4.320 -0.012 0.000 0.310 193 A C -0.187 177.414 177.584 0.027 0.000 1.266 193 A CA -0.177 52.002 52.037 0.238 0.000 0.832 193 A CB 0.132 19.317 19.000 0.308 0.000 1.163 193 A HN 0.842 nan 8.150 nan 0.000 0.499 194 S N 0.944 116.633 115.700 -0.018 0.000 2.911 194 S HA 0.745 5.207 4.470 -0.012 0.000 0.319 194 S C -0.156 174.324 174.600 -0.200 0.000 1.154 194 S CA -0.455 57.544 58.200 -0.335 0.000 0.857 194 S CB 0.266 63.266 63.200 -0.333 0.000 1.279 194 S HN 0.372 nan 8.310 nan 0.000 0.593 195 F N 0.704 120.700 119.950 0.078 0.000 2.797 195 F HA 0.452 4.969 4.527 -0.016 0.000 0.302 195 F C 0.813 176.709 175.800 0.159 0.000 1.130 195 F CA -0.313 57.816 58.000 0.215 0.000 1.387 195 F CB -0.195 38.862 39.000 0.095 0.000 1.107 195 F HN 0.132 nan 8.300 nan 0.000 0.577 196 M N 1.994 121.623 119.600 0.050 0.000 2.188 196 M HA 0.222 4.695 4.480 -0.012 0.000 0.357 196 M C 0.102 176.389 176.300 -0.021 0.000 1.204 196 M CA -0.226 55.009 55.300 -0.109 0.000 1.095 196 M CB 0.950 33.329 32.600 -0.368 0.000 1.604 196 M HN 0.241 nan 8.290 nan 0.000 0.464 197 Q N 1.447 121.154 119.800 -0.155 0.000 2.241 197 Q HA 0.587 4.920 4.340 -0.012 0.000 0.254 197 Q C -1.177 174.865 176.000 0.070 0.000 0.917 197 Q CA -0.476 55.234 55.803 -0.155 0.000 0.919 197 Q CB 1.092 29.521 28.738 -0.516 0.000 1.237 197 Q HN 0.557 nan 8.270 nan 0.000 0.434 198 T N 3.414 118.062 114.554 0.155 0.000 2.824 198 T HA 0.426 4.768 4.350 -0.012 0.000 0.282 198 T C -0.112 174.538 174.700 -0.084 0.000 0.993 198 T CA -0.717 61.366 62.100 -0.029 0.000 0.967 198 T CB 0.803 69.585 68.868 -0.142 0.000 0.960 198 T HN 0.475 nan 8.240 nan 0.000 0.441 199 L N 2.808 123.915 121.223 -0.192 0.000 2.367 199 L HA 0.451 4.784 4.340 -0.012 0.000 0.275 199 L C -0.677 176.015 176.870 -0.297 0.000 1.129 199 L CA -0.345 54.429 54.840 -0.109 0.000 0.839 199 L CB 0.358 42.373 42.059 -0.074 0.000 1.133 199 L HN 0.595 nan 8.230 nan 0.000 0.453 200 W N 2.011 123.322 121.300 0.019 0.000 2.761 200 W HA 0.437 5.091 4.660 -0.011 0.000 0.340 200 W C -0.309 176.210 176.519 -0.000 0.000 1.072 200 W CA -0.438 56.900 57.345 -0.011 0.000 1.215 200 W CB 1.527 30.961 29.460 -0.044 0.000 1.420 200 W HN 0.321 nan 8.180 nan 0.000 0.519 201 N N 1.962 120.806 118.700 0.240 0.000 2.321 201 N HA 0.576 5.309 4.740 -0.012 0.000 0.299 201 N C -1.045 174.540 175.510 0.126 0.000 1.048 201 N CA -0.640 52.496 53.050 0.144 0.000 0.836 201 N CB 1.292 39.828 38.487 0.082 0.000 1.269 201 N HN 0.208 nan 8.380 nan 0.000 0.486 202 M N 1.430 121.078 119.600 0.079 0.000 2.043 202 M HA 0.417 4.889 4.480 -0.012 0.000 0.322 202 M C -0.248 176.073 176.300 0.034 0.000 0.962 202 M CA -0.462 54.862 55.300 0.040 0.000 0.927 202 M CB 0.939 33.544 32.600 0.008 0.000 1.466 202 M HN 0.655 nan 8.290 nan 0.000 0.412 203 N N 4.019 122.738 118.700 0.032 0.000 2.284 203 N HA 0.841 5.574 4.740 -0.012 0.000 0.300 203 N C -3.167 172.354 175.510 0.018 0.000 1.047 203 N CA -1.572 51.492 53.050 0.023 0.000 0.821 203 N CB 1.492 39.992 38.487 0.023 0.000 1.337 203 N HN 0.228 nan 8.380 nan 0.000 0.482 204 P HA 0.000 nan 4.420 nan 0.000 0.216 204 P CA 0.000 63.105 63.100 0.008 0.000 0.800 204 P CB 0.000 31.704 31.700 0.006 0.000 0.726