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 1syc_1_A DATA FIRST_RESID 6 DATA SEQUENCE KLHKEPATLI KAIDGDTVKL MYKGQPMTFR LLLVDTPETK HPKKGVEKYG DATA SEQUENCE PEASAFTKKM VENAKKIEVE FDKGQRTDKY GRGLAYIYAD GKMVNEALVR DATA SEQUENCE QGLAKVAYVY KGNNTHEQHL RKSEAQAKKE KLNIWS 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.672 176.600 0.120 0.000 0.988 6 K CA 0.000 56.333 56.287 0.076 0.000 0.838 6 K CB 0.000 32.539 32.500 0.065 0.000 1.064 7 L N 2.404 123.704 121.223 0.128 0.000 2.379 7 L HA 0.531 4.857 4.340 -0.024 0.000 0.269 7 L C 0.011 177.015 176.870 0.223 0.000 1.084 7 L CA -0.735 54.211 54.840 0.176 0.000 0.802 7 L CB 0.729 42.890 42.059 0.171 0.000 1.175 7 L HN 0.723 nan 8.230 nan 0.000 0.448 8 H N -0.515 118.635 119.070 0.134 0.000 2.771 8 H HA 0.456 4.998 4.556 -0.023 0.000 0.361 8 H C -1.379 174.018 175.328 0.116 0.000 1.108 8 H CA -1.033 55.073 56.048 0.097 0.000 1.201 8 H CB 1.260 31.071 29.762 0.082 0.000 1.681 8 H HN 0.353 nan 8.280 nan 0.000 0.534 9 K N 2.915 123.332 120.400 0.029 0.000 2.249 9 K HA 0.224 4.530 4.320 -0.024 0.000 0.280 9 K C -0.574 176.026 176.600 -0.001 0.000 1.033 9 K CA -0.346 55.920 56.287 -0.035 0.000 0.946 9 K CB 0.960 33.393 32.500 -0.112 0.000 1.005 9 K HN 0.674 nan 8.250 nan 0.000 0.469 10 E N 3.239 123.448 120.200 0.015 0.000 2.256 10 E HA 0.297 4.633 4.350 -0.024 0.000 0.267 10 E C -2.483 174.187 176.600 0.117 0.000 0.892 10 E CA -2.304 54.162 56.400 0.110 0.000 0.775 10 E CB 1.901 31.751 29.700 0.250 0.000 1.207 10 E HN 0.340 nan 8.360 nan 0.000 0.420 11 P HA 0.221 nan 4.420 nan 0.000 0.272 11 P C -1.240 176.128 177.300 0.114 0.000 1.223 11 P CA -0.127 63.021 63.100 0.079 0.000 0.784 11 P CB 1.037 32.772 31.700 0.058 0.000 0.923 12 A N 1.302 124.167 122.820 0.075 0.000 2.602 12 A HA 0.746 5.051 4.320 -0.024 0.000 0.290 12 A C -1.051 176.559 177.584 0.043 0.000 1.114 12 A CA -0.432 51.657 52.037 0.087 0.000 0.683 12 A CB 1.083 20.109 19.000 0.044 0.000 1.281 12 A HN 0.421 nan 8.150 nan 0.000 0.416 13 T N 1.063 115.648 114.554 0.052 0.000 2.861 13 T HA 0.513 4.849 4.350 -0.024 0.000 0.287 13 T C -0.538 174.182 174.700 0.033 0.000 1.003 13 T CA -0.401 61.719 62.100 0.034 0.000 0.977 13 T CB 1.296 70.187 68.868 0.037 0.000 0.996 13 T HN 0.862 nan 8.240 nan 0.000 0.448 14 L N 3.615 124.847 121.223 0.016 0.000 2.453 14 L HA 0.364 4.689 4.340 -0.024 0.000 0.272 14 L C 0.441 177.328 176.870 0.029 0.000 1.182 14 L CA 0.494 55.344 54.840 0.016 0.000 0.858 14 L CB -0.128 41.932 42.059 0.002 0.000 1.120 14 L HN 0.755 nan 8.230 nan 0.000 0.474 15 I N 2.702 123.296 120.570 0.041 0.000 2.962 15 I HA 0.193 4.349 4.170 -0.024 0.000 0.246 15 I C 0.381 176.516 176.117 0.030 0.000 1.091 15 I CA 0.074 61.399 61.300 0.042 0.000 1.469 15 I CB 0.055 38.091 38.000 0.059 0.000 1.324 15 I HN 0.606 nan 8.210 nan 0.000 0.461 16 K N 0.954 121.374 120.400 0.033 0.000 2.572 16 K HA 0.538 4.844 4.320 -0.024 0.000 0.263 16 K C -1.786 174.828 176.600 0.022 0.000 0.932 16 K CA -0.626 55.674 56.287 0.022 0.000 0.838 16 K CB 1.934 34.447 32.500 0.022 0.000 1.366 16 K HN 0.047 nan 8.250 nan 0.000 0.425 17 A N 4.381 127.208 122.820 0.012 0.000 2.362 17 A HA 0.410 4.716 4.320 -0.024 0.000 0.276 17 A C 0.587 178.178 177.584 0.012 0.000 1.153 17 A CA -0.464 51.579 52.037 0.011 0.000 0.813 17 A CB -0.027 18.974 19.000 0.003 0.000 1.081 17 A HN 0.753 nan 8.150 nan 0.000 0.507 18 I N 0.448 121.027 120.570 0.015 0.000 2.729 18 I HA 0.150 4.306 4.170 -0.024 0.000 0.256 18 I C 0.522 176.642 176.117 0.004 0.000 1.115 18 I CA 0.672 61.976 61.300 0.007 0.000 1.446 18 I CB 0.299 38.303 38.000 0.007 0.000 1.176 18 I HN 0.645 nan 8.210 nan 0.000 0.446 19 D N -1.626 118.779 120.400 0.009 0.000 2.768 19 D HA 0.262 4.887 4.640 -0.024 0.000 0.327 19 D C 0.633 176.946 176.300 0.021 0.000 1.302 19 D CA 0.095 54.101 54.000 0.010 0.000 0.897 19 D CB 0.995 41.794 40.800 0.000 0.000 1.420 19 D HN -0.046 nan 8.370 nan 0.000 0.494 20 G N -0.243 108.571 108.800 0.024 0.000 2.432 20 G HA2 -0.181 3.765 3.960 -0.024 0.000 0.219 20 G HA3 -0.181 3.765 3.960 -0.024 0.000 0.219 20 G C 0.806 175.722 174.900 0.027 0.000 1.135 20 G CA 1.556 46.678 45.100 0.037 0.000 0.767 20 G HN 0.569 nan 8.290 nan 0.000 0.550 21 D N -1.368 119.038 120.400 0.010 0.000 2.398 21 D HA 0.117 4.743 4.640 -0.024 0.000 0.210 21 D C 0.360 176.664 176.300 0.007 0.000 1.094 21 D CA 0.132 54.133 54.000 0.002 0.000 0.839 21 D CB 0.138 40.931 40.800 -0.013 0.000 0.963 21 D HN 0.045 nan 8.370 nan 0.000 0.506 22 T N 0.327 114.889 114.554 0.014 0.000 2.921 22 T HA 0.557 4.893 4.350 -0.024 0.000 0.297 22 T C -0.755 173.968 174.700 0.038 0.000 1.013 22 T CA -0.689 61.427 62.100 0.027 0.000 0.990 22 T CB 2.306 71.179 68.868 0.008 0.000 1.023 22 T HN 0.118 nan 8.240 nan 0.000 0.447 23 V N 0.494 120.450 119.914 0.070 0.000 2.925 23 V HA 0.767 4.873 4.120 -0.024 0.000 0.311 23 V C -0.895 175.277 176.094 0.130 0.000 1.104 23 V CA -1.161 61.181 62.300 0.070 0.000 0.954 23 V CB 2.143 33.986 31.823 0.032 0.000 1.022 23 V HN 0.776 nan 8.190 nan 0.000 0.427 24 K N 3.121 123.584 120.400 0.104 0.000 2.213 24 K HA 0.801 5.107 4.320 -0.024 0.000 0.270 24 K C -1.366 175.321 176.600 0.145 0.000 1.002 24 K CA -0.624 55.747 56.287 0.139 0.000 0.868 24 K CB 1.340 33.891 32.500 0.085 0.000 1.093 24 K HN 0.824 nan 8.250 nan 0.000 0.454 25 L N 3.155 124.515 121.223 0.228 0.000 2.333 25 L HA 0.532 4.858 4.340 -0.024 0.000 0.263 25 L C -0.635 176.375 176.870 0.233 0.000 1.014 25 L CA -1.400 53.547 54.840 0.178 0.000 0.820 25 L CB 1.884 43.993 42.059 0.082 0.000 1.352 25 L HN 0.577 nan 8.230 nan 0.000 0.421 26 M N 2.244 121.949 119.600 0.174 0.000 2.080 26 M HA 0.328 4.794 4.480 -0.024 0.000 0.350 26 M C -1.538 174.909 176.300 0.245 0.000 1.173 26 M CA -0.069 55.336 55.300 0.174 0.000 1.052 26 M CB 0.373 33.033 32.600 0.102 0.000 1.577 26 M HN 0.351 nan 8.290 nan 0.000 0.455 27 Y N 4.580 124.984 120.300 0.173 0.000 2.338 27 Y HA 0.399 4.936 4.550 -0.023 0.000 0.333 27 Y C -0.198 175.800 175.900 0.164 0.000 0.968 27 Y CA -0.938 57.284 58.100 0.204 0.000 1.123 27 Y CB 1.055 39.759 38.460 0.407 0.000 1.165 27 Y HN 0.811 nan 8.280 nan 0.000 0.452 28 K N 5.077 125.209 120.400 -0.447 0.000 3.278 28 K HA -0.239 4.066 4.320 -0.024 0.000 0.270 28 K C 0.951 177.472 176.600 -0.131 0.000 0.955 28 K CA 1.137 57.206 56.287 -0.363 0.000 0.723 28 K CB -1.438 30.720 32.500 -0.570 0.000 1.382 28 K HN 1.341 nan 8.250 nan 0.000 0.461 29 G N -0.496 108.273 108.800 -0.052 0.000 2.234 29 G HA2 -0.372 3.573 3.960 -0.024 0.000 0.260 29 G HA3 -0.372 3.573 3.960 -0.024 0.000 0.260 29 G C -0.130 174.788 174.900 0.029 0.000 0.987 29 G CA 0.863 45.960 45.100 -0.005 0.000 0.625 29 G HN 0.628 nan 8.290 nan 0.000 0.532 30 Q N -0.507 119.330 119.800 0.062 0.000 2.451 30 Q HA 0.707 5.032 4.340 -0.024 0.000 0.281 30 Q C -3.376 172.706 176.000 0.137 0.000 1.099 30 Q CA -2.519 53.336 55.803 0.085 0.000 0.806 30 Q CB 2.498 31.279 28.738 0.072 0.000 1.419 30 Q HN 0.150 nan 8.270 nan 0.000 0.427 31 P HA 0.188 nan 4.420 nan 0.000 0.276 31 P C -1.090 176.291 177.300 0.134 0.000 1.230 31 P CA -0.015 63.160 63.100 0.126 0.000 0.776 31 P CB 0.535 32.285 31.700 0.083 0.000 0.888 32 M N 1.600 121.303 119.600 0.171 0.000 2.465 32 M HA 0.340 4.806 4.480 -0.024 0.000 0.284 32 M C -1.344 175.009 176.300 0.088 0.000 1.212 32 M CA -0.256 55.094 55.300 0.083 0.000 0.910 32 M CB 2.066 34.715 32.600 0.083 0.000 1.725 32 M HN 0.077 nan 8.290 nan 0.000 0.477 33 T N 3.558 118.088 114.554 -0.040 0.000 2.799 33 T HA 0.608 4.943 4.350 -0.024 0.000 0.286 33 T C -1.267 173.354 174.700 -0.132 0.000 0.973 33 T CA 0.042 62.147 62.100 0.008 0.000 1.035 33 T CB 0.267 69.132 68.868 -0.005 0.000 0.932 33 T HN 0.354 nan 8.240 nan 0.000 0.469 34 F N 1.955 121.892 119.950 -0.022 0.000 2.508 34 F HA 0.641 5.153 4.527 -0.024 0.000 0.325 34 F C 0.344 176.108 175.800 -0.059 0.000 1.090 34 F CA -1.210 56.755 58.000 -0.059 0.000 0.945 34 F CB 1.735 40.666 39.000 -0.114 0.000 1.156 34 F HN 0.270 nan 8.300 nan 0.000 0.463 35 R N 2.759 123.311 120.500 0.087 0.000 2.338 35 R HA 0.592 4.917 4.340 -0.024 0.000 0.317 35 R C -1.639 174.665 176.300 0.007 0.000 0.968 35 R CA -0.617 55.497 56.100 0.023 0.000 0.849 35 R CB 0.599 30.885 30.300 -0.023 0.000 1.128 35 R HN 0.549 nan 8.270 nan 0.000 0.448 36 L N 5.105 126.323 121.223 -0.010 0.000 2.499 36 L HA 0.171 4.497 4.340 -0.024 0.000 0.273 36 L C 0.211 177.034 176.870 -0.078 0.000 1.195 36 L CA 0.580 55.392 54.840 -0.048 0.000 0.882 36 L CB 0.192 42.234 42.059 -0.027 0.000 1.133 36 L HN 0.614 nan 8.230 nan 0.000 0.483 37 L N 4.872 125.993 121.223 -0.171 0.000 2.467 37 L HA 0.055 4.381 4.340 -0.024 0.000 0.270 37 L C 1.084 177.929 176.870 -0.043 0.000 1.205 37 L CA -0.318 54.412 54.840 -0.184 0.000 0.828 37 L CB 0.194 41.934 42.059 -0.532 0.000 1.101 37 L HN 0.561 nan 8.230 nan 0.000 0.479 38 L N 1.260 122.492 121.223 0.014 0.000 4.312 38 L HA -0.218 4.108 4.340 -0.024 0.000 0.427 38 L C -0.335 176.556 176.870 0.034 0.000 1.149 38 L CA 0.257 55.136 54.840 0.066 0.000 0.978 38 L CB -1.718 40.438 42.059 0.161 0.000 1.963 38 L HN 0.506 nan 8.230 nan 0.000 0.970 39 V N -4.755 115.161 119.914 0.003 0.000 2.876 39 V HA 0.821 4.927 4.120 -0.024 0.000 0.312 39 V C -0.522 175.551 176.094 -0.035 0.000 1.085 39 V CA -0.789 61.502 62.300 -0.015 0.000 0.945 39 V CB 2.610 34.425 31.823 -0.014 0.000 1.017 39 V HN 0.037 nan 8.190 nan 0.000 0.428 40 D N 2.806 123.175 120.400 -0.050 0.000 2.481 40 D HA 0.586 5.212 4.640 -0.024 0.000 0.246 40 D C 0.020 176.278 176.300 -0.070 0.000 1.109 40 D CA 0.064 54.028 54.000 -0.059 0.000 0.845 40 D CB 2.072 42.828 40.800 -0.075 0.000 1.160 40 D HN 1.024 nan 8.370 nan 0.000 0.534 41 T N -0.885 113.635 114.554 -0.057 0.000 2.925 41 T HA 0.676 5.012 4.350 -0.024 0.000 0.285 41 T C -2.585 172.085 174.700 -0.050 0.000 1.021 41 T CA -2.118 59.944 62.100 -0.062 0.000 1.042 41 T CB 1.743 70.588 68.868 -0.038 0.000 1.037 41 T HN -0.025 nan 8.240 nan 0.000 0.481 42 P HA 0.183 nan 4.420 nan 0.000 0.268 42 P C -0.217 177.076 177.300 -0.011 0.000 1.204 42 P CA -0.115 62.969 63.100 -0.026 0.000 0.768 42 P CB 0.477 32.178 31.700 0.001 0.000 0.842 43 E N 1.313 121.508 120.200 -0.008 0.000 2.319 43 E HA 0.209 4.545 4.350 -0.024 0.000 0.268 43 E C 0.541 177.143 176.600 0.003 0.000 1.050 43 E CA -0.186 56.216 56.400 0.003 0.000 0.878 43 E CB 0.642 30.355 29.700 0.021 0.000 1.066 43 E HN 0.455 nan 8.360 nan 0.000 0.406 44 T N -1.862 112.694 114.554 0.003 0.000 3.132 44 T HA 0.258 4.594 4.350 -0.024 0.000 0.274 44 T C 0.925 175.621 174.700 -0.007 0.000 1.011 44 T CA -0.327 61.770 62.100 -0.004 0.000 0.899 44 T CB 0.311 69.176 68.868 -0.004 0.000 1.089 44 T HN 0.248 nan 8.240 nan 0.000 0.543 45 K N 0.112 120.513 120.400 0.002 0.000 2.485 45 K HA 0.296 4.602 4.320 -0.024 0.000 0.200 45 K C 0.038 176.628 176.600 -0.015 0.000 1.344 45 K CA -0.173 56.102 56.287 -0.019 0.000 0.948 45 K CB 0.170 32.642 32.500 -0.047 0.000 1.454 45 K HN 0.346 nan 8.250 nan 0.000 0.502 46 H N 2.398 121.445 119.070 -0.038 0.000 3.064 46 H HA -0.019 4.522 4.556 -0.025 0.000 0.329 46 H C -1.836 173.475 175.328 -0.029 0.000 1.020 46 H CA -0.451 55.575 56.048 -0.037 0.000 1.402 46 H CB 1.129 30.867 29.762 -0.039 0.000 1.379 46 H HN 0.133 nan 8.280 nan 0.000 0.594 47 P HA -0.116 nan 4.420 nan 0.000 0.236 47 P C -0.826 176.519 177.300 0.074 0.000 1.172 47 P CA 1.019 64.148 63.100 0.048 0.000 0.759 47 P CB 0.031 31.743 31.700 0.021 0.000 0.843 48 K N 0.437 120.908 120.400 0.119 0.000 2.367 48 K HA 0.411 4.717 4.320 -0.024 0.000 0.263 48 K C -0.023 176.600 176.600 0.039 0.000 1.000 48 K CA -0.912 55.410 56.287 0.059 0.000 0.891 48 K CB 1.514 34.026 32.500 0.021 0.000 1.117 48 K HN -0.302 nan 8.250 nan 0.000 0.443 49 K N 1.087 121.497 120.400 0.018 0.000 3.448 49 K HA -0.241 4.065 4.320 -0.024 0.000 0.292 49 K C 0.931 177.534 176.600 0.005 0.000 0.847 49 K CA 1.128 57.418 56.287 0.004 0.000 1.278 49 K CB -1.939 30.558 32.500 -0.005 0.000 1.266 49 K HN 1.048 nan 8.250 nan 0.000 0.523 50 G N -0.358 108.454 108.800 0.020 0.000 2.779 50 G HA2 -0.322 3.624 3.960 -0.024 0.000 0.284 50 G HA3 -0.322 3.624 3.960 -0.024 0.000 0.284 50 G C -0.416 174.487 174.900 0.005 0.000 1.326 50 G CA 0.027 45.133 45.100 0.009 0.000 0.983 50 G HN 0.603 nan 8.290 nan 0.000 0.555 51 V N 2.761 122.669 119.914 -0.010 0.000 2.357 51 V HA 0.435 4.541 4.120 -0.024 0.000 0.281 51 V C 0.126 176.202 176.094 -0.031 0.000 1.015 51 V CA -0.504 61.785 62.300 -0.018 0.000 0.827 51 V CB 1.108 32.917 31.823 -0.023 0.000 1.018 51 V HN 0.640 nan 8.190 nan 0.000 0.432 52 E N 3.031 123.215 120.200 -0.026 0.000 2.404 52 E HA 0.188 4.524 4.350 -0.024 0.000 0.261 52 E C -0.044 176.521 176.600 -0.058 0.000 1.074 52 E CA -0.492 55.886 56.400 -0.036 0.000 0.917 52 E CB 1.329 31.015 29.700 -0.024 0.000 0.965 52 E HN 0.456 nan 8.360 nan 0.000 0.433 53 K N 1.461 121.806 120.400 -0.091 0.000 2.448 53 K HA -0.112 4.194 4.320 -0.024 0.000 0.278 53 K C -0.707 175.820 176.600 -0.121 0.000 1.009 53 K CA 0.277 56.435 56.287 -0.214 0.000 0.995 53 K CB 0.120 32.452 32.500 -0.280 0.000 0.917 53 K HN 0.570 nan 8.250 nan 0.000 0.481 54 Y N 0.029 120.286 120.300 -0.071 0.000 4.894 54 Y HA -0.286 4.258 4.550 -0.010 0.000 0.270 54 Y C 1.369 177.230 175.900 -0.066 0.000 0.930 54 Y CA 1.055 59.107 58.100 -0.080 0.000 1.814 54 Y CB -2.115 36.270 38.460 -0.124 0.000 1.235 54 Y HN 0.913 nan 8.280 nan 0.000 0.480 55 G N 0.269 109.095 108.800 0.043 0.000 2.514 55 G HA2 -0.218 3.728 3.960 -0.024 0.000 0.217 55 G HA3 -0.218 3.728 3.960 -0.024 0.000 0.217 55 G C -0.473 174.443 174.900 0.027 0.000 1.198 55 G CA 1.748 46.860 45.100 0.021 0.000 0.780 55 G HN 0.408 nan 8.290 nan 0.000 0.565 56 P HA -0.013 nan 4.420 nan 0.000 0.216 56 P C 1.448 178.779 177.300 0.051 0.000 1.150 56 P CA 1.363 64.475 63.100 0.020 0.000 0.837 56 P CB 0.042 31.741 31.700 -0.002 0.000 0.786 57 E N -0.299 119.947 120.200 0.076 0.000 2.072 57 E HA -0.098 4.238 4.350 -0.024 0.000 0.191 57 E C 2.169 178.847 176.600 0.130 0.000 0.985 57 E CA 1.435 57.905 56.400 0.116 0.000 0.801 57 E CB -1.154 28.645 29.700 0.166 0.000 0.750 57 E HN 0.123 nan 8.360 nan 0.000 0.452 58 A N 0.320 123.194 122.820 0.090 0.000 1.902 58 A HA -0.188 4.118 4.320 -0.024 0.000 0.217 58 A C 2.350 180.007 177.584 0.123 0.000 1.181 58 A CA 1.771 53.851 52.037 0.072 0.000 0.623 58 A CB -0.694 18.310 19.000 0.006 0.000 0.818 58 A HN 0.184 nan 8.150 nan 0.000 0.443 59 S N -0.411 115.338 115.700 0.082 0.000 2.359 59 S HA -0.078 4.378 4.470 -0.024 0.000 0.224 59 S C 2.316 176.962 174.600 0.077 0.000 1.035 59 S CA 1.337 59.576 58.200 0.065 0.000 1.018 59 S CB -0.441 62.781 63.200 0.036 0.000 0.876 59 S HN 0.799 nan 8.310 nan 0.000 0.448 60 A N 0.384 123.256 122.820 0.086 0.000 1.930 60 A HA -0.031 4.274 4.320 -0.024 0.000 0.217 60 A C 1.873 179.503 177.584 0.077 0.000 1.175 60 A CA 1.227 53.303 52.037 0.066 0.000 0.627 60 A CB -0.778 18.262 19.000 0.066 0.000 0.815 60 A HN 0.509 nan 8.150 nan 0.000 0.443 61 F N 1.298 121.246 119.950 -0.002 0.000 2.031 61 F HA -0.186 4.327 4.527 -0.023 0.000 0.295 61 F C 2.603 178.395 175.800 -0.013 0.000 1.133 61 F CA 2.534 60.529 58.000 -0.007 0.000 1.188 61 F CB -0.742 38.252 39.000 -0.010 0.000 0.974 61 F HN 0.215 nan 8.300 nan 0.000 0.473 62 T N 0.542 115.227 114.554 0.217 0.000 2.665 62 T HA -0.316 4.019 4.350 -0.024 0.000 0.268 62 T C 1.953 176.637 174.700 -0.027 0.000 1.035 62 T CA 2.003 64.154 62.100 0.085 0.000 1.151 62 T CB -0.459 68.471 68.868 0.103 0.000 0.862 62 T HN 0.248 nan 8.240 nan 0.000 0.438 63 K N 1.113 121.505 120.400 -0.013 0.000 2.032 63 K HA -0.181 4.125 4.320 -0.024 0.000 0.209 63 K C 2.368 178.926 176.600 -0.069 0.000 1.048 63 K CA 1.731 58.000 56.287 -0.030 0.000 0.927 63 K CB -0.145 32.348 32.500 -0.012 0.000 0.712 63 K HN 0.231 nan 8.250 nan 0.000 0.441 64 K N 0.418 120.753 120.400 -0.108 0.000 2.063 64 K HA -0.181 4.125 4.320 -0.024 0.000 0.208 64 K C 2.240 178.737 176.600 -0.172 0.000 1.048 64 K CA 1.803 58.005 56.287 -0.141 0.000 0.928 64 K CB -0.142 32.251 32.500 -0.179 0.000 0.713 64 K HN 0.213 nan 8.250 nan 0.000 0.442 65 M N 0.662 120.112 119.600 -0.250 0.000 2.086 65 M HA -0.158 4.308 4.480 -0.024 0.000 0.261 65 M C 1.937 178.165 176.300 -0.120 0.000 1.067 65 M CA 1.920 57.084 55.300 -0.226 0.000 1.116 65 M CB 0.063 32.480 32.600 -0.305 0.000 1.348 65 M HN 0.195 nan 8.290 nan 0.000 0.407 66 V N -3.017 116.843 119.914 -0.090 0.000 2.788 66 V HA -0.065 4.040 4.120 -0.024 0.000 0.251 66 V C 1.585 177.652 176.094 -0.045 0.000 1.068 66 V CA 1.491 63.758 62.300 -0.055 0.000 1.090 66 V CB -1.011 30.786 31.823 -0.043 0.000 0.710 66 V HN 0.478 nan 8.190 nan 0.000 0.467 67 E N 1.285 121.455 120.200 -0.050 0.000 2.152 67 E HA -0.102 4.234 4.350 -0.024 0.000 0.192 67 E C 1.602 178.180 176.600 -0.037 0.000 0.983 67 E CA 1.514 57.892 56.400 -0.037 0.000 0.818 67 E CB -0.198 29.481 29.700 -0.035 0.000 0.758 67 E HN 0.786 nan 8.360 nan 0.000 0.467 68 N N 0.143 118.813 118.700 -0.050 0.000 2.280 68 N HA 0.117 4.843 4.740 -0.024 0.000 0.192 68 N C -0.194 175.295 175.510 -0.035 0.000 1.109 68 N CA -0.415 52.609 53.050 -0.043 0.000 0.855 68 N CB 0.691 39.145 38.487 -0.056 0.000 0.974 68 N HN -0.023 nan 8.380 nan 0.000 0.482 69 A N 1.458 124.258 122.820 -0.034 0.000 2.371 69 A HA 0.115 4.421 4.320 -0.024 0.000 0.257 69 A C 1.169 178.745 177.584 -0.013 0.000 1.089 69 A CA -0.354 51.670 52.037 -0.022 0.000 0.794 69 A CB 0.498 19.486 19.000 -0.020 0.000 1.029 69 A HN 0.298 nan 8.150 nan 0.000 0.488 70 K N 0.845 121.241 120.400 -0.007 0.000 2.262 70 K HA 0.125 4.431 4.320 -0.024 0.000 0.200 70 K C -0.188 176.413 176.600 0.002 0.000 1.049 70 K CA 0.757 57.042 56.287 -0.003 0.000 0.979 70 K CB 0.086 32.585 32.500 -0.002 0.000 0.773 70 K HN 0.548 nan 8.250 nan 0.000 0.474 71 K N 1.157 121.560 120.400 0.005 0.000 2.482 71 K HA 0.455 4.760 4.320 -0.024 0.000 0.251 71 K C -1.254 175.355 176.600 0.015 0.000 0.936 71 K CA -0.531 55.762 56.287 0.010 0.000 0.791 71 K CB 2.583 35.090 32.500 0.012 0.000 1.213 71 K HN -0.073 nan 8.250 nan 0.000 0.428 72 I N 2.084 122.661 120.570 0.012 0.000 2.474 72 I HA 0.293 4.448 4.170 -0.024 0.000 0.294 72 I C -0.472 175.654 176.117 0.014 0.000 1.005 72 I CA -0.518 60.786 61.300 0.008 0.000 1.113 72 I CB 1.932 39.919 38.000 -0.021 0.000 1.289 72 I HN 0.501 nan 8.210 nan 0.000 0.436 73 E N 4.753 124.977 120.200 0.040 0.000 2.317 73 E HA 0.578 4.914 4.350 -0.024 0.000 0.270 73 E C -1.368 175.251 176.600 0.031 0.000 0.885 73 E CA -0.868 55.557 56.400 0.041 0.000 0.760 73 E CB 3.274 32.997 29.700 0.039 0.000 1.227 73 E HN 0.389 nan 8.360 nan 0.000 0.434 74 V N -0.673 119.202 119.914 -0.065 0.000 2.628 74 V HA 0.633 4.739 4.120 -0.024 0.000 0.306 74 V C -0.601 175.426 176.094 -0.113 0.000 1.045 74 V CA -0.597 61.558 62.300 -0.241 0.000 0.905 74 V CB 1.740 33.160 31.823 -0.672 0.000 0.997 74 V HN 0.810 nan 8.190 nan 0.000 0.436 75 E N 3.544 123.703 120.200 -0.069 0.000 2.255 75 E HA 0.480 4.816 4.350 -0.024 0.000 0.256 75 E C -1.598 175.021 176.600 0.031 0.000 0.887 75 E CA -0.646 55.816 56.400 0.103 0.000 0.782 75 E CB 1.270 31.222 29.700 0.421 0.000 1.214 75 E HN 0.685 nan 8.360 nan 0.000 0.417 76 F N 2.132 122.144 119.950 0.103 0.000 2.406 76 F HA 0.191 4.704 4.527 -0.023 0.000 0.327 76 F C 1.248 177.130 175.800 0.137 0.000 1.153 76 F CA 0.113 58.162 58.000 0.082 0.000 1.218 76 F CB 0.670 39.701 39.000 0.051 0.000 1.215 76 F HN 0.494 nan 8.300 nan 0.000 0.570 77 D N 0.495 121.079 120.400 0.307 0.000 2.539 77 D HA 0.150 4.776 4.640 -0.024 0.000 0.276 77 D C 0.710 177.125 176.300 0.193 0.000 1.206 77 D CA -0.297 53.852 54.000 0.249 0.000 1.081 77 D CB 0.984 41.906 40.800 0.204 0.000 1.142 77 D HN 0.588 nan 8.370 nan 0.000 0.595 78 K N -0.719 119.762 120.400 0.136 0.000 2.426 78 K HA 0.270 4.576 4.320 -0.024 0.000 0.193 78 K C 0.954 177.594 176.600 0.066 0.000 1.028 78 K CA -0.297 56.046 56.287 0.093 0.000 1.047 78 K CB 0.362 32.904 32.500 0.070 0.000 0.821 78 K HN 0.196 nan 8.250 nan 0.000 0.513 79 G N 0.968 109.810 108.800 0.071 0.000 2.641 79 G HA2 0.122 4.068 3.960 -0.024 0.000 0.239 79 G HA3 0.122 4.068 3.960 -0.024 0.000 0.239 79 G C -0.973 173.953 174.900 0.043 0.000 1.402 79 G CA -0.812 44.310 45.100 0.037 0.000 1.046 79 G HN 0.219 nan 8.290 nan 0.000 0.565 80 Q N -0.540 119.272 119.800 0.021 0.000 2.315 80 Q HA 0.129 4.455 4.340 -0.024 0.000 0.289 80 Q C 0.990 177.057 176.000 0.111 0.000 1.044 80 Q CA 0.374 56.203 55.803 0.044 0.000 0.920 80 Q CB 1.181 29.933 28.738 0.022 0.000 1.214 80 Q HN 0.421 nan 8.270 nan 0.000 0.392 81 R N 0.330 120.869 120.500 0.065 0.000 2.290 81 R HA 0.040 4.366 4.340 -0.024 0.000 0.197 81 R C 0.403 176.781 176.300 0.129 0.000 0.913 81 R CA 0.617 56.777 56.100 0.099 0.000 1.040 81 R CB 0.582 30.762 30.300 -0.201 0.000 0.992 81 R HN 0.690 nan 8.270 nan 0.000 0.500 82 T N -1.146 113.456 114.554 0.080 0.000 2.900 82 T HA 0.286 4.621 4.350 -0.024 0.000 0.295 82 T C -0.687 174.062 174.700 0.082 0.000 1.044 82 T CA -1.204 60.925 62.100 0.050 0.000 0.995 82 T CB 2.318 71.183 68.868 -0.006 0.000 1.072 82 T HN -0.009 nan 8.240 nan 0.000 0.473 83 D N 0.934 121.356 120.400 0.038 0.000 2.478 83 D HA 0.222 4.847 4.640 -0.024 0.000 0.269 83 D C 1.257 177.546 176.300 -0.019 0.000 1.232 83 D CA -0.947 53.062 54.000 0.015 0.000 1.059 83 D CB 0.749 41.504 40.800 -0.074 0.000 1.104 83 D HN 0.774 nan 8.370 nan 0.000 0.566 84 K N -1.218 119.114 120.400 -0.114 0.000 2.442 84 K HA -0.124 4.182 4.320 -0.024 0.000 0.198 84 K C 0.864 177.236 176.600 -0.380 0.000 1.042 84 K CA 0.961 57.089 56.287 -0.265 0.000 0.958 84 K CB -0.481 31.797 32.500 -0.371 0.000 0.766 84 K HN 0.343 nan 8.250 nan 0.000 0.474 85 Y N 0.601 120.890 120.300 -0.018 0.000 2.466 85 Y HA 0.251 4.788 4.550 -0.023 0.000 0.272 85 Y C 1.487 177.369 175.900 -0.030 0.000 1.169 85 Y CA 0.194 58.281 58.100 -0.021 0.000 1.285 85 Y CB 0.732 39.177 38.460 -0.025 0.000 1.078 85 Y HN 0.355 nan 8.280 nan 0.000 0.523 86 G N 0.619 109.448 108.800 0.049 0.000 2.157 86 G HA2 -0.283 3.663 3.960 -0.024 0.000 0.248 86 G HA3 -0.283 3.663 3.960 -0.024 0.000 0.248 86 G C 0.292 175.176 174.900 -0.027 0.000 0.979 86 G CA -0.388 44.717 45.100 0.009 0.000 0.650 86 G HN 0.319 nan 8.290 nan 0.000 0.529 87 R N 0.472 120.965 120.500 -0.013 0.000 2.441 87 R HA 0.498 4.824 4.340 -0.024 0.000 0.284 87 R C 1.038 177.244 176.300 -0.156 0.000 1.070 87 R CA 0.124 56.166 56.100 -0.097 0.000 1.047 87 R CB 0.829 31.105 30.300 -0.040 0.000 1.016 87 R HN 0.274 nan 8.270 nan 0.000 0.477 88 G N 2.581 111.143 108.800 -0.397 0.000 2.432 88 G HA2 0.302 4.247 3.960 -0.024 0.000 0.257 88 G HA3 0.302 4.247 3.960 -0.024 0.000 0.257 88 G C -0.297 174.558 174.900 -0.074 0.000 1.238 88 G CA -0.638 44.257 45.100 -0.342 0.000 0.838 88 G HN 0.366 nan 8.290 nan 0.000 0.547 89 L N 1.983 123.277 121.223 0.117 0.000 2.277 89 L HA 0.652 4.978 4.340 -0.024 0.000 0.284 89 L C 0.434 177.289 176.870 -0.025 0.000 1.028 89 L CA -0.367 54.507 54.840 0.055 0.000 0.835 89 L CB 1.025 43.140 42.059 0.094 0.000 1.215 89 L HN 0.695 nan 8.230 nan 0.000 0.425 90 A N 2.636 125.368 122.820 -0.146 0.000 2.588 90 A HA 0.743 5.049 4.320 -0.024 0.000 0.290 90 A C -1.903 175.443 177.584 -0.396 0.000 1.136 90 A CA -0.525 51.295 52.037 -0.362 0.000 0.681 90 A CB 1.045 19.746 19.000 -0.498 0.000 1.282 90 A HN 0.405 nan 8.150 nan 0.000 0.421 91 Y N 0.101 120.352 120.300 -0.082 0.000 2.313 91 Y HA 0.602 5.137 4.550 -0.024 0.000 0.332 91 Y C 0.291 176.063 175.900 -0.214 0.000 1.071 91 Y CA -0.133 57.903 58.100 -0.107 0.000 1.169 91 Y CB 1.003 39.480 38.460 0.028 0.000 1.192 91 Y HN 0.413 nan 8.280 nan 0.000 0.487 92 I N 3.873 124.338 120.570 -0.174 0.000 2.412 92 I HA 0.308 4.464 4.170 -0.024 0.000 0.296 92 I C -1.109 174.824 176.117 -0.307 0.000 0.987 92 I CA -0.947 60.238 61.300 -0.192 0.000 1.180 92 I CB 1.288 39.175 38.000 -0.189 0.000 1.340 92 I HN 0.491 nan 8.210 nan 0.000 0.455 93 Y N 3.916 124.187 120.300 -0.049 0.000 2.393 93 Y HA 0.654 5.191 4.550 -0.022 0.000 0.341 93 Y C 0.158 176.035 175.900 -0.039 0.000 0.988 93 Y CA -0.827 57.256 58.100 -0.029 0.000 1.078 93 Y CB 2.066 40.512 38.460 -0.023 0.000 1.203 93 Y HN 0.537 nan 8.280 nan 0.000 0.453 94 A N 2.488 125.363 122.820 0.092 0.000 2.285 94 A HA 0.537 4.843 4.320 -0.024 0.000 0.310 94 A C -0.603 177.011 177.584 0.051 0.000 1.266 94 A CA -0.733 51.327 52.037 0.039 0.000 0.832 94 A CB 0.131 19.124 19.000 -0.012 0.000 1.163 94 A HN 0.895 nan 8.150 nan 0.000 0.499 95 D N 2.127 122.554 120.400 0.044 0.000 2.689 95 D HA -0.208 4.418 4.640 -0.024 0.000 0.237 95 D C 1.220 177.551 176.300 0.051 0.000 1.148 95 D CA 2.480 56.500 54.000 0.032 0.000 0.656 95 D CB -1.261 39.547 40.800 0.013 0.000 1.050 95 D HN 1.902 nan 8.370 nan 0.000 0.426 96 G N -0.915 107.935 108.800 0.083 0.000 2.189 96 G HA2 -0.372 3.574 3.960 -0.024 0.000 0.267 96 G HA3 -0.372 3.574 3.960 -0.024 0.000 0.267 96 G C 0.369 175.394 174.900 0.208 0.000 0.975 96 G CA 0.748 45.908 45.100 0.100 0.000 0.644 96 G HN 0.404 nan 8.290 nan 0.000 0.537 97 K N 0.383 120.888 120.400 0.176 0.000 2.183 97 K HA 0.428 4.734 4.320 -0.024 0.000 0.274 97 K C 0.445 177.093 176.600 0.080 0.000 1.009 97 K CA -0.711 55.658 56.287 0.136 0.000 0.888 97 K CB 1.244 33.783 32.500 0.064 0.000 1.078 97 K HN 0.308 nan 8.250 nan 0.000 0.459 98 M N 4.351 123.931 119.600 -0.033 0.000 2.227 98 M HA -0.034 4.432 4.480 -0.024 0.000 0.349 98 M C 0.911 177.099 176.300 -0.187 0.000 1.443 98 M CA -0.046 55.000 55.300 -0.424 0.000 1.110 98 M CB 0.784 33.089 32.600 -0.492 0.000 1.773 98 M HN 0.361 nan 8.290 nan 0.000 0.463 99 V N 4.890 124.701 119.914 -0.172 0.000 2.407 99 V HA -0.285 3.821 4.120 -0.024 0.000 0.248 99 V C 1.622 177.712 176.094 -0.006 0.000 1.055 99 V CA 2.078 64.361 62.300 -0.029 0.000 1.049 99 V CB -1.067 30.736 31.823 -0.032 0.000 0.662 99 V HN 0.834 nan 8.190 nan 0.000 0.455 100 N N 0.403 119.068 118.700 -0.059 0.000 2.036 100 N HA -0.207 4.518 4.740 -0.024 0.000 0.195 100 N C 1.930 177.422 175.510 -0.030 0.000 1.037 100 N CA 1.614 54.658 53.050 -0.010 0.000 0.855 100 N CB -0.403 38.129 38.487 0.074 0.000 1.033 100 N HN 0.463 nan 8.380 nan 0.000 0.423 101 E N 0.784 120.943 120.200 -0.069 0.000 2.072 101 E HA -0.086 4.250 4.350 -0.024 0.000 0.191 101 E C 1.822 178.381 176.600 -0.069 0.000 0.985 101 E CA 1.050 57.383 56.400 -0.112 0.000 0.801 101 E CB -0.194 29.410 29.700 -0.161 0.000 0.750 101 E HN 0.330 nan 8.360 nan 0.000 0.452 102 A N 1.271 124.093 122.820 0.004 0.000 1.908 102 A HA -0.169 4.137 4.320 -0.024 0.000 0.218 102 A C 2.455 179.999 177.584 -0.066 0.000 1.181 102 A CA 1.382 53.472 52.037 0.088 0.000 0.627 102 A CB -0.738 18.439 19.000 0.294 0.000 0.818 102 A HN 0.295 nan 8.150 nan 0.000 0.445 103 L N -0.774 120.401 121.223 -0.080 0.000 2.017 103 L HA -0.164 4.162 4.340 -0.024 0.000 0.208 103 L C 2.565 179.290 176.870 -0.241 0.000 1.073 103 L CA 1.185 55.846 54.840 -0.298 0.000 0.745 103 L CB -0.567 41.411 42.059 -0.135 0.000 0.894 103 L HN 0.252 nan 8.230 nan 0.000 0.432 104 V N -0.241 119.597 119.914 -0.126 0.000 2.295 104 V HA -0.280 3.826 4.120 -0.024 0.000 0.246 104 V C 2.664 178.716 176.094 -0.069 0.000 1.049 104 V CA 1.863 64.120 62.300 -0.072 0.000 1.024 104 V CB -0.587 31.203 31.823 -0.055 0.000 0.648 104 V HN 0.401 nan 8.190 nan 0.000 0.447 105 R N 0.551 120.994 120.500 -0.096 0.000 2.127 105 R HA -0.182 4.144 4.340 -0.024 0.000 0.238 105 R C 2.088 178.340 176.300 -0.080 0.000 1.134 105 R CA 1.605 57.660 56.100 -0.076 0.000 0.975 105 R CB -0.565 29.699 30.300 -0.061 0.000 0.865 105 R HN 0.490 nan 8.270 nan 0.000 0.447 106 Q N -0.759 118.942 119.800 -0.166 0.000 2.444 106 Q HA 0.172 4.497 4.340 -0.024 0.000 0.206 106 Q C 0.420 176.298 176.000 -0.204 0.000 0.948 106 Q CA 0.848 56.519 55.803 -0.219 0.000 0.946 106 Q CB 0.216 28.675 28.738 -0.465 0.000 1.027 106 Q HN 0.521 nan 8.270 nan 0.000 0.513 107 G N 0.082 108.811 108.800 -0.119 0.000 2.176 107 G HA2 -0.252 3.694 3.960 -0.024 0.000 0.252 107 G HA3 -0.252 3.694 3.960 -0.024 0.000 0.252 107 G C 0.281 174.970 174.900 -0.352 0.000 1.024 107 G CA 0.553 45.593 45.100 -0.101 0.000 0.755 107 G HN 0.417 nan 8.290 nan 0.000 0.507 108 L N -0.662 120.358 121.223 -0.337 0.000 2.728 108 L HA 0.644 4.969 4.340 -0.024 0.000 0.238 108 L C 1.081 177.801 176.870 -0.250 0.000 1.143 108 L CA 0.602 55.236 54.840 -0.344 0.000 0.937 108 L CB 0.174 41.993 42.059 -0.400 0.000 1.225 108 L HN 0.635 nan 8.230 nan 0.000 0.507 109 A N -0.087 122.607 122.820 -0.210 0.000 2.605 109 A HA 0.669 4.975 4.320 -0.024 0.000 0.294 109 A C -1.267 176.269 177.584 -0.080 0.000 1.062 109 A CA -0.729 51.223 52.037 -0.142 0.000 0.682 109 A CB 1.422 20.366 19.000 -0.094 0.000 1.278 109 A HN 0.040 nan 8.150 nan 0.000 0.410 110 K N 0.262 120.623 120.400 -0.065 0.000 2.166 110 K HA 0.663 4.969 4.320 -0.024 0.000 0.245 110 K C -0.722 175.880 176.600 0.004 0.000 0.967 110 K CA -0.796 55.516 56.287 0.042 0.000 0.863 110 K CB 2.037 34.544 32.500 0.012 0.000 1.107 110 K HN 0.356 nan 8.250 nan 0.000 0.436 111 V N 2.251 122.179 119.914 0.023 0.000 2.488 111 V HA 0.237 4.342 4.120 -0.024 0.000 0.277 111 V C 0.270 176.313 176.094 -0.084 0.000 1.046 111 V CA -0.415 61.878 62.300 -0.012 0.000 0.986 111 V CB 0.844 32.670 31.823 0.005 0.000 0.989 111 V HN 0.902 nan 8.190 nan 0.000 0.475 112 A N 4.896 127.671 122.820 -0.075 0.000 2.287 112 A HA 0.663 4.969 4.320 -0.024 0.000 0.273 112 A C -0.531 177.001 177.584 -0.087 0.000 1.091 112 A CA -0.404 51.545 52.037 -0.146 0.000 0.817 112 A CB 0.179 19.155 19.000 -0.040 0.000 1.069 112 A HN 0.707 nan 8.150 nan 0.000 0.492 113 Y N -0.048 120.293 120.300 0.069 0.000 2.457 113 Y HA 0.311 4.848 4.550 -0.023 0.000 0.341 113 Y C 0.935 176.897 175.900 0.102 0.000 1.240 113 Y CA -0.328 57.818 58.100 0.078 0.000 1.437 113 Y CB 0.059 38.563 38.460 0.073 0.000 1.328 113 Y HN 0.323 nan 8.280 nan 0.000 0.588 114 V N 2.451 122.519 119.914 0.257 0.000 2.872 114 V HA -0.152 3.954 4.120 -0.024 0.000 0.307 114 V C -0.594 175.642 176.094 0.237 0.000 1.072 114 V CA -0.020 62.400 62.300 0.199 0.000 1.148 114 V CB -0.035 31.871 31.823 0.139 0.000 0.954 114 V HN 0.667 nan 8.190 nan 0.000 0.490 115 Y N 4.930 125.278 120.300 0.081 0.000 2.326 115 Y HA 0.391 4.927 4.550 -0.023 0.000 0.331 115 Y C 0.459 176.385 175.900 0.044 0.000 0.962 115 Y CA -1.548 56.588 58.100 0.061 0.000 1.167 115 Y CB 0.806 39.301 38.460 0.058 0.000 1.148 115 Y HN 0.679 nan 8.280 nan 0.000 0.463 116 K N 4.808 124.940 120.400 -0.446 0.000 3.540 116 K HA -0.234 4.072 4.320 -0.024 0.000 0.274 116 K C 0.930 177.444 176.600 -0.142 0.000 0.890 116 K CA 1.155 57.222 56.287 -0.367 0.000 0.701 116 K CB -1.975 30.153 32.500 -0.620 0.000 1.523 116 K HN 1.456 nan 8.250 nan 0.000 0.450 117 G N 0.110 108.877 108.800 -0.056 0.000 2.179 117 G HA2 -0.312 3.634 3.960 -0.024 0.000 0.260 117 G HA3 -0.312 3.634 3.960 -0.024 0.000 0.260 117 G C -0.052 174.874 174.900 0.044 0.000 0.977 117 G CA 0.181 45.281 45.100 -0.001 0.000 0.641 117 G HN 0.460 nan 8.290 nan 0.000 0.533 118 N N 1.482 120.224 118.700 0.070 0.000 2.807 118 N HA 0.243 4.969 4.740 -0.024 0.000 0.259 118 N C 0.767 176.360 175.510 0.138 0.000 1.149 118 N CA 0.584 53.699 53.050 0.109 0.000 1.042 118 N CB 0.506 39.061 38.487 0.113 0.000 1.367 118 N HN 0.716 nan 8.380 nan 0.000 0.516 119 N N -1.074 117.702 118.700 0.127 0.000 2.194 119 N HA 0.016 4.741 4.740 -0.024 0.000 0.231 119 N C 0.804 176.378 175.510 0.106 0.000 1.247 119 N CA -0.268 52.862 53.050 0.133 0.000 0.884 119 N CB -0.105 38.439 38.487 0.095 0.000 1.146 119 N HN -0.090 nan 8.380 nan 0.000 0.516 120 T N 0.234 114.826 114.554 0.062 0.000 2.624 120 T HA -0.185 4.151 4.350 -0.024 0.000 0.268 120 T C 0.596 175.187 174.700 -0.182 0.000 1.041 120 T CA 1.681 63.703 62.100 -0.130 0.000 1.159 120 T CB -0.360 68.325 68.868 -0.305 0.000 0.863 120 T HN 0.438 nan 8.240 nan 0.000 0.434 121 H N 0.403 119.509 119.070 0.059 0.000 2.505 121 H HA 0.301 4.842 4.556 -0.024 0.000 0.289 121 H C 1.914 177.301 175.328 0.098 0.000 1.052 121 H CA -0.116 55.931 56.048 -0.001 0.000 1.156 121 H CB -0.106 29.492 29.762 -0.273 0.000 1.507 121 H HN 0.581 nan 8.280 nan 0.000 0.548 122 E N 1.024 121.344 120.200 0.200 0.000 2.085 122 E HA -0.194 4.142 4.350 -0.024 0.000 0.194 122 E C 1.228 177.899 176.600 0.119 0.000 0.994 122 E CA 0.990 57.483 56.400 0.155 0.000 0.801 122 E CB 0.473 30.251 29.700 0.129 0.000 0.743 122 E HN 0.268 nan 8.360 nan 0.000 0.453 123 Q N -0.133 119.739 119.800 0.120 0.000 2.050 123 Q HA -0.192 4.134 4.340 -0.024 0.000 0.202 123 Q C 2.127 178.196 176.000 0.116 0.000 0.980 123 Q CA 1.749 57.610 55.803 0.097 0.000 0.840 123 Q CB -0.856 27.933 28.738 0.085 0.000 0.898 123 Q HN 0.501 nan 8.270 nan 0.000 0.424 124 H N 0.908 120.006 119.070 0.046 0.000 2.319 124 H HA -0.048 4.494 4.556 -0.022 0.000 0.299 124 H C 1.977 177.310 175.328 0.008 0.000 1.092 124 H CA 1.617 57.676 56.048 0.018 0.000 1.302 124 H CB -0.314 29.450 29.762 0.003 0.000 1.373 124 H HN 0.120 nan 8.280 nan 0.000 0.497 125 L N -0.476 120.703 121.223 -0.073 0.000 2.093 125 L HA -0.128 4.198 4.340 -0.024 0.000 0.208 125 L C 2.737 179.556 176.870 -0.084 0.000 1.085 125 L CA 0.889 55.650 54.840 -0.132 0.000 0.755 125 L CB -0.332 41.715 42.059 -0.020 0.000 0.904 125 L HN 0.181 nan 8.230 nan 0.000 0.435 126 R N 0.767 121.252 120.500 -0.026 0.000 2.091 126 R HA -0.139 4.186 4.340 -0.024 0.000 0.238 126 R C 2.173 178.437 176.300 -0.060 0.000 1.136 126 R CA 1.273 57.355 56.100 -0.030 0.000 0.959 126 R CB -0.517 29.781 30.300 -0.004 0.000 0.856 126 R HN 0.410 nan 8.270 nan 0.000 0.437 127 K N 0.136 120.508 120.400 -0.047 0.000 2.057 127 K HA -0.048 4.257 4.320 -0.024 0.000 0.207 127 K C 2.220 178.768 176.600 -0.087 0.000 1.049 127 K CA 1.736 57.993 56.287 -0.050 0.000 0.931 127 K CB -0.074 32.427 32.500 0.002 0.000 0.714 127 K HN 0.046 nan 8.250 nan 0.000 0.440 128 S N 1.054 116.679 115.700 -0.125 0.000 2.382 128 S HA -0.184 4.272 4.470 -0.024 0.000 0.228 128 S C 1.913 176.446 174.600 -0.111 0.000 1.027 128 S CA 1.202 59.324 58.200 -0.130 0.000 0.991 128 S CB -0.144 62.944 63.200 -0.187 0.000 0.823 128 S HN 0.361 nan 8.310 nan 0.000 0.469 129 E N 1.304 121.440 120.200 -0.105 0.000 2.077 129 E HA -0.146 4.190 4.350 -0.024 0.000 0.193 129 E C 2.172 178.611 176.600 -0.269 0.000 0.989 129 E CA 0.955 57.291 56.400 -0.107 0.000 0.800 129 E CB -0.247 29.415 29.700 -0.063 0.000 0.746 129 E HN 0.478 nan 8.360 nan 0.000 0.452 130 A N 0.777 123.459 122.820 -0.231 0.000 1.883 130 A HA -0.284 4.022 4.320 -0.024 0.000 0.217 130 A C 2.137 179.572 177.584 -0.248 0.000 1.186 130 A CA 1.926 53.805 52.037 -0.263 0.000 0.624 130 A CB -0.705 18.197 19.000 -0.163 0.000 0.822 130 A HN 0.300 nan 8.150 nan 0.000 0.444 131 Q N -0.277 119.421 119.800 -0.170 0.000 2.050 131 Q HA -0.031 4.295 4.340 -0.024 0.000 0.202 131 Q C 2.088 178.005 176.000 -0.138 0.000 0.980 131 Q CA 2.226 57.953 55.803 -0.126 0.000 0.840 131 Q CB -0.649 28.041 28.738 -0.080 0.000 0.898 131 Q HN 0.564 nan 8.270 nan 0.000 0.424 132 A N 0.306 123.040 122.820 -0.144 0.000 1.933 132 A HA -0.213 4.092 4.320 -0.024 0.000 0.218 132 A C 2.062 179.540 177.584 -0.176 0.000 1.175 132 A CA 1.743 53.736 52.037 -0.073 0.000 0.628 132 A CB -0.537 18.503 19.000 0.068 0.000 0.814 132 A HN 0.378 nan 8.150 nan 0.000 0.444 133 K N -0.310 119.759 120.400 -0.552 0.000 2.025 133 K HA -0.136 4.170 4.320 -0.024 0.000 0.207 133 K C 2.198 178.631 176.600 -0.279 0.000 1.049 133 K CA 1.591 57.434 56.287 -0.739 0.000 0.933 133 K CB -0.163 31.716 32.500 -1.035 0.000 0.714 133 K HN 0.438 nan 8.250 nan 0.000 0.438 134 K N 0.920 121.183 120.400 -0.229 0.000 2.147 134 K HA -0.163 4.143 4.320 -0.024 0.000 0.205 134 K C 1.035 177.592 176.600 -0.072 0.000 1.049 134 K CA 1.610 57.822 56.287 -0.125 0.000 0.936 134 K CB 0.134 32.566 32.500 -0.112 0.000 0.722 134 K HN 0.230 nan 8.250 nan 0.000 0.446 135 E N 0.395 120.560 120.200 -0.059 0.000 2.489 135 E HA 0.004 4.340 4.350 -0.024 0.000 0.193 135 E C -0.557 176.052 176.600 0.015 0.000 1.057 135 E CA -0.015 56.374 56.400 -0.018 0.000 0.866 135 E CB 0.288 29.980 29.700 -0.014 0.000 0.916 135 E HN 0.163 nan 8.360 nan 0.000 0.500 136 K N 0.897 121.320 120.400 0.037 0.000 3.077 136 K HA -0.201 4.104 4.320 -0.024 0.000 0.264 136 K C -0.503 176.154 176.600 0.094 0.000 1.008 136 K CA 0.297 56.643 56.287 0.099 0.000 0.740 136 K CB -1.580 30.956 32.500 0.061 0.000 1.273 136 K HN 0.283 nan 8.250 nan 0.000 0.477 137 L N 1.118 122.409 121.223 0.113 0.000 2.326 137 L HA 0.113 4.439 4.340 -0.024 0.000 0.278 137 L C 1.498 178.306 176.870 -0.104 0.000 1.092 137 L CA -0.159 54.696 54.840 0.024 0.000 0.810 137 L CB 0.735 42.805 42.059 0.019 0.000 1.153 137 L HN 0.356 nan 8.230 nan 0.000 0.439 138 N N 2.183 120.754 118.700 -0.215 0.000 1.537 138 N HA -0.391 4.335 4.740 -0.024 0.000 0.143 138 N C 1.224 176.132 175.510 -1.004 0.000 0.407 138 N CA 2.542 55.206 53.050 -0.643 0.000 1.184 138 N CB -0.744 37.335 38.487 -0.681 0.000 1.383 138 N HN 0.599 nan 8.380 nan 0.000 0.425 139 I N 0.021 119.858 120.570 -1.221 0.000 2.248 139 I HA -0.237 3.918 4.170 -0.024 0.000 0.248 139 I C 1.840 177.537 176.117 -0.700 0.000 1.107 139 I CA 1.703 62.413 61.300 -0.982 0.000 1.373 139 I CB -0.301 37.077 38.000 -1.037 0.000 1.055 139 I HN 0.416 nan 8.210 nan 0.000 0.418 140 W N 0.896 122.076 121.300 -0.200 0.000 3.180 140 W HA 0.070 4.719 4.660 -0.019 0.000 0.254 140 W C 1.724 178.204 176.519 -0.065 0.000 1.318 140 W CA -0.193 57.088 57.345 -0.106 0.000 1.608 140 W CB -0.506 28.894 29.460 -0.100 0.000 1.124 140 W HN 0.056 nan 8.180 nan 0.000 0.694 141 S N 0.000 115.737 115.700 0.061 0.000 2.498 141 S HA 0.000 4.456 4.470 -0.024 0.000 0.327 141 S CA 0.000 58.248 58.200 0.080 0.000 1.107 141 S CB 0.000 63.244 63.200 0.073 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517