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 2bv8_1_M DATA FIRST_RESID 1 DATA SEQUENCE MKTPITEAIA SADSQGRFLS NGELQSINGR YQRATASLEA ARSLTSNAER DATA SEQUENCE LISGAAQSVY SKFPYTTQMQ GPNYAADATG KAKCARDIGY YLRMVTYCLV DATA SEQUENCE VGATGPMDEY LIAGLSEINR SFELSPSWYI EALEYIKDSH ALSGQAANEA DATA SEQUENCE NTYLDYAINA LS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.251 176.300 -0.081 0.000 1.140 1 M CA 0.000 55.242 55.300 -0.096 0.000 0.988 1 M CB 0.000 32.524 32.600 -0.127 0.000 1.302 2 K N 3.058 123.407 120.400 -0.085 0.000 2.285 2 K HA 0.585 4.905 4.320 0.000 0.000 0.286 2 K C -0.668 175.889 176.600 -0.073 0.000 1.072 2 K CA 0.139 56.386 56.287 -0.067 0.000 0.913 2 K CB 0.911 33.377 32.500 -0.056 0.000 1.067 2 K HN 0.696 nan 8.250 nan 0.000 0.479 3 T N 0.830 115.347 114.554 -0.061 0.000 2.838 3 T HA 0.393 4.743 4.350 0.000 0.000 0.292 3 T C -2.280 172.390 174.700 -0.051 0.000 1.113 3 T CA -1.827 60.239 62.100 -0.057 0.000 1.008 3 T CB 1.569 70.404 68.868 -0.054 0.000 1.259 3 T HN 0.216 nan 8.240 nan 0.000 0.520 4 P HA 0.077 nan 4.420 nan 0.000 0.218 4 P C 1.447 178.703 177.300 -0.073 0.000 1.148 4 P CA 0.892 63.955 63.100 -0.062 0.000 0.822 4 P CB -0.070 31.585 31.700 -0.074 0.000 0.784 5 I N -1.014 119.511 120.570 -0.074 0.000 2.333 5 I HA -0.158 4.012 4.170 0.000 0.000 0.246 5 I C 2.301 178.390 176.117 -0.046 0.000 1.106 5 I CA 1.881 63.141 61.300 -0.068 0.000 1.411 5 I CB -1.222 36.745 38.000 -0.056 0.000 1.082 5 I HN 0.068 nan 8.210 nan 0.000 0.420 6 T N -2.008 112.521 114.554 -0.041 0.000 2.951 6 T HA -0.169 4.181 4.350 0.000 0.000 0.268 6 T C 1.690 176.368 174.700 -0.037 0.000 1.073 6 T CA 1.112 63.190 62.100 -0.037 0.000 1.134 6 T CB -0.284 68.561 68.868 -0.038 0.000 0.884 6 T HN 0.373 nan 8.240 nan 0.000 0.479 7 E N 1.222 121.398 120.200 -0.040 0.000 2.072 7 E HA -0.018 4.332 4.350 0.000 0.000 0.191 7 E C 2.478 179.058 176.600 -0.033 0.000 0.985 7 E CA 0.887 57.266 56.400 -0.035 0.000 0.801 7 E CB -0.371 29.308 29.700 -0.035 0.000 0.750 7 E HN 0.651 nan 8.360 nan 0.000 0.452 8 A N 0.963 123.761 122.820 -0.038 0.000 1.902 8 A HA -0.162 4.158 4.320 0.000 0.000 0.217 8 A C 2.120 179.687 177.584 -0.028 0.000 1.181 8 A CA 1.175 53.192 52.037 -0.033 0.000 0.623 8 A CB -0.572 18.403 19.000 -0.040 0.000 0.818 8 A HN 0.278 nan 8.150 nan 0.000 0.443 9 I N -0.232 120.320 120.570 -0.030 0.000 2.179 9 I HA -0.281 3.889 4.170 0.000 0.000 0.242 9 I C 2.981 179.076 176.117 -0.036 0.000 1.088 9 I CA 1.104 62.385 61.300 -0.031 0.000 1.357 9 I CB -0.330 37.652 38.000 -0.029 0.000 1.051 9 I HN 0.351 nan 8.210 nan 0.000 0.409 10 A N 0.001 122.801 122.820 -0.033 0.000 1.940 10 A HA -0.208 4.112 4.320 0.000 0.000 0.219 10 A C 2.473 180.039 177.584 -0.031 0.000 1.176 10 A CA 2.263 54.280 52.037 -0.033 0.000 0.631 10 A CB -0.718 18.264 19.000 -0.029 0.000 0.814 10 A HN 0.407 nan 8.150 nan 0.000 0.446 11 S N -0.150 115.533 115.700 -0.027 0.000 2.356 11 S HA -0.021 4.449 4.470 0.000 0.000 0.223 11 S C 2.333 176.917 174.600 -0.025 0.000 1.032 11 S CA 1.172 59.358 58.200 -0.023 0.000 1.005 11 S CB -0.486 62.702 63.200 -0.019 0.000 0.867 11 S HN 0.807 nan 8.310 nan 0.000 0.449 12 A N 1.658 124.461 122.820 -0.028 0.000 1.902 12 A HA -0.175 4.145 4.320 0.000 0.000 0.217 12 A C 1.921 179.471 177.584 -0.057 0.000 1.181 12 A CA 1.936 53.952 52.037 -0.034 0.000 0.623 12 A CB -0.873 18.108 19.000 -0.032 0.000 0.818 12 A HN 0.449 nan 8.150 nan 0.000 0.443 13 D N 0.086 120.448 120.400 -0.064 0.000 2.123 13 D HA -0.153 4.487 4.640 0.000 0.000 0.196 13 D C 2.269 178.536 176.300 -0.056 0.000 0.992 13 D CA 1.936 55.892 54.000 -0.074 0.000 0.833 13 D CB -0.127 40.634 40.800 -0.066 0.000 0.954 13 D HN 0.479 nan 8.370 nan 0.000 0.455 14 S N -1.012 114.663 115.700 -0.041 0.000 2.474 14 S HA -0.140 4.330 4.470 0.000 0.000 0.235 14 S C 1.496 176.078 174.600 -0.029 0.000 0.997 14 S CA 0.687 58.867 58.200 -0.032 0.000 0.949 14 S CB -0.273 62.912 63.200 -0.025 0.000 0.766 14 S HN 0.353 nan 8.310 nan 0.000 0.517 15 Q N 0.292 120.073 119.800 -0.032 0.000 2.179 15 Q HA 0.388 4.728 4.340 0.000 0.000 0.213 15 Q C 0.840 176.820 176.000 -0.033 0.000 0.833 15 Q CA 0.076 55.864 55.803 -0.025 0.000 0.990 15 Q CB 0.612 29.341 28.738 -0.015 0.000 1.132 15 Q HN 0.655 nan 8.270 nan 0.000 0.493 16 G N 2.630 111.398 108.800 -0.053 0.000 2.341 16 G HA2 -0.341 3.619 3.960 0.000 0.000 0.292 16 G HA3 -0.341 3.619 3.960 0.000 0.000 0.292 16 G C -0.060 174.784 174.900 -0.094 0.000 1.021 16 G CA 0.991 46.046 45.100 -0.075 0.000 0.905 16 G HN 0.420 nan 8.290 nan 0.000 0.508 17 R N -2.046 118.391 120.500 -0.106 0.000 2.855 17 R HA 0.807 5.147 4.340 0.000 0.000 0.266 17 R C -0.521 175.684 176.300 -0.158 0.000 1.034 17 R CA -1.291 54.761 56.100 -0.081 0.000 0.944 17 R CB 1.009 31.320 30.300 0.019 0.000 1.219 17 R HN -0.012 nan 8.270 nan 0.000 0.474 18 F N 0.791 120.739 119.950 -0.004 0.000 2.406 18 F HA 0.292 4.819 4.527 0.000 0.000 0.327 18 F C 0.847 176.643 175.800 -0.006 0.000 1.153 18 F CA -0.478 57.520 58.000 -0.004 0.000 1.218 18 F CB 0.569 39.568 39.000 -0.003 0.000 1.215 18 F HN 0.214 nan 8.300 nan 0.000 0.570 19 L N 1.589 122.916 121.223 0.174 0.000 2.483 19 L HA 0.160 4.500 4.340 0.000 0.000 0.275 19 L C 0.469 177.405 176.870 0.109 0.000 1.220 19 L CA 0.082 54.980 54.840 0.096 0.000 0.833 19 L CB 0.360 42.460 42.059 0.070 0.000 1.102 19 L HN 0.784 nan 8.230 nan 0.000 0.490 20 S N 0.147 115.884 115.700 0.062 0.000 2.759 20 S HA 0.297 4.767 4.470 0.000 0.000 0.310 20 S C 0.530 175.146 174.600 0.027 0.000 1.123 20 S CA -0.715 57.514 58.200 0.047 0.000 0.959 20 S CB 1.252 64.476 63.200 0.039 0.000 1.172 20 S HN 0.574 nan 8.310 nan 0.000 0.539 21 N N 0.727 119.438 118.700 0.018 0.000 2.094 21 N HA -0.046 4.694 4.740 0.000 0.000 0.191 21 N C 1.838 177.351 175.510 0.006 0.000 1.023 21 N CA 2.100 55.157 53.050 0.011 0.000 0.857 21 N CB -1.012 37.480 38.487 0.008 0.000 1.013 21 N HN 0.776 nan 8.380 nan 0.000 0.426 22 G N -0.209 108.594 108.800 0.004 0.000 2.440 22 G HA2 -0.266 3.694 3.960 0.000 0.000 0.218 22 G HA3 -0.266 3.694 3.960 0.000 0.000 0.218 22 G C 1.503 176.398 174.900 -0.009 0.000 1.154 22 G CA 0.920 46.018 45.100 -0.002 0.000 0.767 22 G HN 0.407 nan 8.290 nan 0.000 0.552 23 E N -0.169 120.028 120.200 -0.005 0.000 2.106 23 E HA 0.038 4.388 4.350 0.000 0.000 0.192 23 E C 2.601 179.185 176.600 -0.027 0.000 0.984 23 E CA 0.412 56.803 56.400 -0.015 0.000 0.806 23 E CB -0.133 29.563 29.700 -0.006 0.000 0.750 23 E HN 0.384 nan 8.360 nan 0.000 0.458 24 L N 0.614 121.830 121.223 -0.012 0.000 2.093 24 L HA -0.186 4.154 4.340 0.000 0.000 0.208 24 L C 2.737 179.590 176.870 -0.028 0.000 1.085 24 L CA 1.221 56.052 54.840 -0.014 0.000 0.755 24 L CB -0.484 41.583 42.059 0.012 0.000 0.904 24 L HN 0.249 nan 8.230 nan 0.000 0.435 25 Q N 0.121 119.911 119.800 -0.017 0.000 2.084 25 Q HA -0.194 4.146 4.340 0.000 0.000 0.202 25 Q C 2.223 178.200 176.000 -0.038 0.000 0.978 25 Q CA 2.102 57.895 55.803 -0.016 0.000 0.844 25 Q CB 0.091 28.824 28.738 -0.007 0.000 0.898 25 Q HN 0.408 nan 8.270 nan 0.000 0.426 26 S N 0.639 116.311 115.700 -0.048 0.000 2.368 26 S HA -0.095 4.375 4.470 0.000 0.000 0.225 26 S C 1.858 176.389 174.600 -0.115 0.000 1.030 26 S CA 1.160 59.322 58.200 -0.064 0.000 0.999 26 S CB -0.185 62.983 63.200 -0.054 0.000 0.844 26 S HN 0.389 nan 8.310 nan 0.000 0.459 27 I N 1.905 122.381 120.570 -0.158 0.000 2.315 27 I HA -0.153 4.017 4.170 0.000 0.000 0.248 27 I C 2.318 178.173 176.117 -0.435 0.000 1.117 27 I CA 0.854 61.965 61.300 -0.315 0.000 1.404 27 I CB -0.350 37.458 38.000 -0.320 0.000 1.071 27 I HN 0.229 nan 8.210 nan 0.000 0.419 28 N N 1.326 119.898 118.700 -0.213 0.000 2.309 28 N HA -0.111 4.629 4.740 0.000 0.000 0.182 28 N C 1.835 177.327 175.510 -0.029 0.000 1.018 28 N CA 1.341 54.352 53.050 -0.065 0.000 0.876 28 N CB -0.289 38.228 38.487 0.050 0.000 0.972 28 N HN 0.326 nan 8.380 nan 0.000 0.434 29 G N 0.164 108.928 108.800 -0.061 0.000 2.432 29 G HA2 -0.282 3.678 3.960 0.000 0.000 0.219 29 G HA3 -0.282 3.678 3.960 0.000 0.000 0.219 29 G C 1.739 176.622 174.900 -0.027 0.000 1.135 29 G CA 0.935 46.017 45.100 -0.029 0.000 0.767 29 G HN 0.337 nan 8.290 nan 0.000 0.550 30 R N -0.193 120.251 120.500 -0.092 0.000 2.062 30 R HA -0.026 4.314 4.340 0.000 0.000 0.229 30 R C 2.191 178.513 176.300 0.038 0.000 1.128 30 R CA 1.143 57.202 56.100 -0.070 0.000 0.960 30 R CB -1.154 29.050 30.300 -0.160 0.000 0.855 30 R HN 0.339 nan 8.270 nan 0.000 0.432 31 Y N 1.266 121.571 120.300 0.008 0.000 2.165 31 Y HA -0.154 4.396 4.550 0.000 0.000 0.286 31 Y C 2.454 178.359 175.900 0.009 0.000 1.155 31 Y CA 1.470 59.574 58.100 0.008 0.000 1.164 31 Y CB -0.843 37.620 38.460 0.006 0.000 0.978 31 Y HN 0.267 nan 8.280 nan 0.000 0.513 32 Q N 0.634 120.537 119.800 0.172 0.000 2.050 32 Q HA -0.220 4.120 4.340 0.000 0.000 0.202 32 Q C 2.356 178.400 176.000 0.072 0.000 0.980 32 Q CA 1.554 57.416 55.803 0.099 0.000 0.840 32 Q CB -0.141 28.637 28.738 0.066 0.000 0.898 32 Q HN 0.303 nan 8.270 nan 0.000 0.424 33 R N 0.409 120.947 120.500 0.063 0.000 2.148 33 R HA 0.011 4.351 4.340 0.000 0.000 0.227 33 R C 1.983 178.322 176.300 0.064 0.000 1.103 33 R CA 1.351 57.481 56.100 0.051 0.000 0.983 33 R CB -0.748 29.576 30.300 0.041 0.000 0.874 33 R HN 0.277 nan 8.270 nan 0.000 0.451 34 A N -0.302 122.570 122.820 0.086 0.000 1.978 34 A HA -0.214 4.106 4.320 0.000 0.000 0.220 34 A C 2.147 179.768 177.584 0.062 0.000 1.170 34 A CA 2.195 54.284 52.037 0.087 0.000 0.636 34 A CB -1.266 17.811 19.000 0.129 0.000 0.810 34 A HN 0.635 nan 8.150 nan 0.000 0.448 35 T N -2.000 112.586 114.554 0.052 0.000 2.746 35 T HA 0.000 4.350 4.350 0.000 0.000 0.267 35 T C 1.931 176.649 174.700 0.031 0.000 1.039 35 T CA 1.745 63.865 62.100 0.034 0.000 1.142 35 T CB -0.644 68.240 68.868 0.026 0.000 0.866 35 T HN 0.612 nan 8.240 nan 0.000 0.444 36 A N 1.524 124.364 122.820 0.034 0.000 1.930 36 A HA 0.047 4.367 4.320 0.000 0.000 0.217 36 A C 2.695 180.300 177.584 0.033 0.000 1.175 36 A CA 1.736 53.790 52.037 0.028 0.000 0.627 36 A CB -0.951 18.064 19.000 0.026 0.000 0.815 36 A HN 0.547 nan 8.150 nan 0.000 0.443 37 S N 0.162 115.892 115.700 0.050 0.000 2.356 37 S HA -0.081 4.389 4.470 0.000 0.000 0.223 37 S C 1.798 176.424 174.600 0.042 0.000 1.032 37 S CA 1.455 59.693 58.200 0.064 0.000 1.005 37 S CB -0.469 62.782 63.200 0.084 0.000 0.867 37 S HN 0.521 nan 8.310 nan 0.000 0.449 38 L N 1.256 122.501 121.223 0.037 0.000 2.141 38 L HA -0.093 4.247 4.340 0.000 0.000 0.209 38 L C 2.689 179.571 176.870 0.020 0.000 1.094 38 L CA 1.189 56.046 54.840 0.028 0.000 0.763 38 L CB -0.520 41.555 42.059 0.027 0.000 0.908 38 L HN 0.411 nan 8.230 nan 0.000 0.437 39 E N 0.675 120.885 120.200 0.018 0.000 2.077 39 E HA -0.238 4.112 4.350 0.000 0.000 0.193 39 E C 2.249 178.850 176.600 0.002 0.000 0.989 39 E CA 1.230 57.636 56.400 0.011 0.000 0.800 39 E CB 0.045 29.751 29.700 0.010 0.000 0.746 39 E HN 0.452 nan 8.360 nan 0.000 0.452 40 A N 1.137 123.955 122.820 -0.004 0.000 1.902 40 A HA -0.076 4.244 4.320 0.000 0.000 0.217 40 A C 2.374 179.949 177.584 -0.015 0.000 1.181 40 A CA 1.738 53.757 52.037 -0.029 0.000 0.623 40 A CB -0.702 18.280 19.000 -0.030 0.000 0.818 40 A HN 0.409 nan 8.150 nan 0.000 0.443 41 A N -0.250 122.573 122.820 0.006 0.000 1.930 41 A HA -0.135 4.185 4.320 0.000 0.000 0.217 41 A C 2.234 179.827 177.584 0.015 0.000 1.175 41 A CA 1.429 53.473 52.037 0.011 0.000 0.627 41 A CB -0.439 18.575 19.000 0.023 0.000 0.815 41 A HN 0.541 nan 8.150 nan 0.000 0.443 42 R N -0.760 119.750 120.500 0.016 0.000 2.096 42 R HA -0.090 4.250 4.340 0.000 0.000 0.235 42 R C 2.615 178.925 176.300 0.017 0.000 1.127 42 R CA 1.429 57.541 56.100 0.019 0.000 0.968 42 R CB -0.361 29.949 30.300 0.017 0.000 0.861 42 R HN 0.552 nan 8.270 nan 0.000 0.440 43 S N 0.838 116.545 115.700 0.012 0.000 2.345 43 S HA -0.035 4.435 4.470 0.000 0.000 0.220 43 S C 1.977 176.590 174.600 0.023 0.000 1.031 43 S CA 0.825 59.035 58.200 0.016 0.000 0.996 43 S CB -0.120 63.085 63.200 0.009 0.000 0.882 43 S HN 0.187 nan 8.310 nan 0.000 0.445 44 L N 0.913 122.144 121.223 0.013 0.000 2.079 44 L HA -0.119 4.221 4.340 0.000 0.000 0.210 44 L C 2.745 179.633 176.870 0.030 0.000 1.081 44 L CA 1.627 56.484 54.840 0.028 0.000 0.752 44 L CB -1.199 40.870 42.059 0.018 0.000 0.896 44 L HN 0.356 nan 8.230 nan 0.000 0.433 45 T N -0.746 113.821 114.554 0.022 0.000 2.777 45 T HA -0.147 4.203 4.350 0.000 0.000 0.266 45 T C 2.104 176.821 174.700 0.029 0.000 1.040 45 T CA 1.617 63.731 62.100 0.023 0.000 1.141 45 T CB -0.230 68.653 68.868 0.025 0.000 0.868 45 T HN 0.546 nan 8.240 nan 0.000 0.444 46 S N 1.879 117.596 115.700 0.029 0.000 2.447 46 S HA -0.009 4.461 4.470 0.000 0.000 0.233 46 S C 1.543 176.163 174.600 0.034 0.000 1.006 46 S CA 0.622 58.840 58.200 0.029 0.000 0.957 46 S CB -0.250 62.966 63.200 0.026 0.000 0.773 46 S HN 0.400 nan 8.310 nan 0.000 0.507 47 N N 1.034 119.759 118.700 0.041 0.000 2.214 47 N HA 0.395 5.135 4.740 0.000 0.000 0.214 47 N C 1.488 177.033 175.510 0.058 0.000 1.132 47 N CA 0.641 53.722 53.050 0.050 0.000 0.856 47 N CB 0.426 38.949 38.487 0.060 0.000 1.020 47 N HN 0.506 nan 8.380 nan 0.000 0.509 48 A N 1.479 124.328 122.820 0.049 0.000 1.873 48 A HA -0.230 4.090 4.320 0.000 0.000 0.218 48 A C 2.171 179.786 177.584 0.052 0.000 1.193 48 A CA 1.595 53.662 52.037 0.050 0.000 0.629 48 A CB -0.396 18.625 19.000 0.036 0.000 0.826 48 A HN 0.132 nan 8.150 nan 0.000 0.447 49 E N -0.027 120.198 120.200 0.041 0.000 2.085 49 E HA -0.212 4.138 4.350 0.000 0.000 0.194 49 E C 2.238 178.864 176.600 0.043 0.000 0.994 49 E CA 1.768 58.189 56.400 0.035 0.000 0.801 49 E CB -0.283 29.433 29.700 0.027 0.000 0.743 49 E HN 0.777 nan 8.360 nan 0.000 0.453 50 R N -0.096 120.437 120.500 0.056 0.000 2.092 50 R HA -0.042 4.298 4.340 0.000 0.000 0.231 50 R C 2.385 178.757 176.300 0.119 0.000 1.119 50 R CA 1.411 57.555 56.100 0.073 0.000 0.970 50 R CB -0.752 29.591 30.300 0.073 0.000 0.864 50 R HN 0.160 nan 8.270 nan 0.000 0.440 51 L N 0.772 122.075 121.223 0.133 0.000 2.056 51 L HA -0.081 4.259 4.340 0.000 0.000 0.207 51 L C 2.580 179.554 176.870 0.173 0.000 1.078 51 L CA 1.206 56.172 54.840 0.208 0.000 0.749 51 L CB -0.337 41.818 42.059 0.160 0.000 0.901 51 L HN 0.177 nan 8.230 nan 0.000 0.433 52 I N -1.132 119.489 120.570 0.085 0.000 2.163 52 I HA -0.290 3.880 4.170 0.000 0.000 0.240 52 I C 2.844 178.937 176.117 -0.041 0.000 1.081 52 I CA 1.405 62.724 61.300 0.030 0.000 1.353 52 I CB -0.322 37.691 38.000 0.023 0.000 1.054 52 I HN 0.200 nan 8.210 nan 0.000 0.407 53 S N 0.837 116.520 115.700 -0.028 0.000 2.368 53 S HA -0.139 4.331 4.470 0.000 0.000 0.225 53 S C 2.134 176.644 174.600 -0.149 0.000 1.030 53 S CA 1.672 59.837 58.200 -0.059 0.000 0.999 53 S CB -0.704 62.487 63.200 -0.015 0.000 0.844 53 S HN 0.545 nan 8.310 nan 0.000 0.459 54 G N 0.576 109.292 108.800 -0.140 0.000 2.422 54 G HA2 -0.009 3.951 3.960 0.000 0.000 0.218 54 G HA3 -0.009 3.951 3.960 0.000 0.000 0.218 54 G C 1.666 175.880 174.900 -1.143 0.000 1.146 54 G CA 0.914 45.771 45.100 -0.405 0.000 0.769 54 G HN 0.703 nan 8.290 nan 0.000 0.547 55 A N 1.060 123.445 122.820 -0.724 0.000 1.930 55 A HA 0.355 4.675 4.320 0.000 0.000 0.217 55 A C 2.795 180.069 177.584 -0.516 0.000 1.175 55 A CA 2.045 53.730 52.037 -0.586 0.000 0.627 55 A CB -0.689 18.261 19.000 -0.084 0.000 0.815 55 A HN 0.708 nan 8.150 nan 0.000 0.443 56 A N -1.238 121.306 122.820 -0.460 0.000 1.877 56 A HA -0.174 4.146 4.320 0.000 0.000 0.216 56 A C 2.157 179.200 177.584 -0.903 0.000 1.186 56 A CA 1.643 53.277 52.037 -0.672 0.000 0.620 56 A CB -0.494 18.261 19.000 -0.408 0.000 0.822 56 A HN 0.449 nan 8.150 nan 0.000 0.443 57 Q N -0.255 119.258 119.800 -0.477 0.000 2.061 57 Q HA -0.159 4.181 4.340 0.000 0.000 0.204 57 Q C 2.495 178.312 176.000 -0.304 0.000 0.984 57 Q CA 1.749 57.400 55.803 -0.252 0.000 0.846 57 Q CB -0.792 27.851 28.738 -0.159 0.000 0.902 57 Q HN 0.628 nan 8.270 nan 0.000 0.421 58 S N -0.208 115.241 115.700 -0.419 0.000 2.374 58 S HA -0.140 4.330 4.470 0.000 0.000 0.227 58 S C 2.037 176.514 174.600 -0.206 0.000 1.037 58 S CA 1.445 59.478 58.200 -0.280 0.000 1.024 58 S CB -0.130 62.883 63.200 -0.311 0.000 0.861 58 S HN 0.218 nan 8.310 nan 0.000 0.456 59 V N 0.868 120.600 119.914 -0.303 0.000 2.295 59 V HA -0.150 3.970 4.120 0.000 0.000 0.246 59 V C 2.163 178.190 176.094 -0.111 0.000 1.049 59 V CA 1.878 64.069 62.300 -0.182 0.000 1.024 59 V CB -1.081 30.505 31.823 -0.395 0.000 0.648 59 V HN 0.540 nan 8.190 nan 0.000 0.447 60 Y N 1.012 121.227 120.300 -0.141 0.000 2.224 60 Y HA -0.153 4.397 4.550 -0.000 0.000 0.289 60 Y C 2.838 178.666 175.900 -0.120 0.000 1.146 60 Y CA 1.138 59.141 58.100 -0.162 0.000 1.182 60 Y CB -1.274 37.086 38.460 -0.167 0.000 0.983 60 Y HN 0.207 nan 8.280 nan 0.000 0.524 61 S N -0.407 115.305 115.700 0.020 0.000 2.406 61 S HA -0.134 4.336 4.470 0.000 0.000 0.228 61 S C 1.977 176.528 174.600 -0.081 0.000 1.020 61 S CA 1.030 59.215 58.200 -0.025 0.000 0.965 61 S CB -0.103 63.072 63.200 -0.041 0.000 0.798 61 S HN 0.382 nan 8.310 nan 0.000 0.488 62 K N 0.066 120.372 120.400 -0.157 0.000 2.243 62 K HA 0.062 4.382 4.320 0.000 0.000 0.201 62 K C -0.712 175.545 176.600 -0.570 0.000 1.051 62 K CA 0.740 56.796 56.287 -0.386 0.000 0.970 62 K CB 0.150 32.329 32.500 -0.535 0.000 0.755 62 K HN 0.311 nan 8.250 nan 0.000 0.465 63 F N 1.213 121.174 119.950 0.018 0.000 2.622 63 F HA 0.282 4.809 4.527 -0.000 0.000 0.338 63 F C -1.888 173.830 175.800 -0.136 0.000 1.334 63 F CA -2.111 55.919 58.000 0.049 0.000 1.179 63 F CB 1.669 40.592 39.000 -0.129 0.000 1.471 63 F HN -0.050 nan 8.300 nan 0.000 0.576 64 P HA -0.201 nan 4.420 nan 0.000 0.231 64 P C 1.138 178.439 177.300 0.001 0.000 1.158 64 P CA 1.215 64.331 63.100 0.027 0.000 0.763 64 P CB -0.244 31.478 31.700 0.036 0.000 0.805 65 Y N 0.154 120.454 120.300 -0.001 0.000 2.373 65 Y HA -0.032 4.518 4.550 0.000 0.000 0.293 65 Y C 2.171 177.911 175.900 -0.267 0.000 1.129 65 Y CA 1.325 59.369 58.100 -0.094 0.000 1.226 65 Y CB -2.175 36.265 38.460 -0.034 0.000 1.000 65 Y HN -0.088 nan 8.280 nan 0.000 0.549 66 T N -3.737 110.307 114.554 -0.850 0.000 3.023 66 T HA -0.060 4.290 4.350 0.000 0.000 0.266 66 T C 1.396 175.859 174.700 -0.395 0.000 1.093 66 T CA 1.278 62.937 62.100 -0.735 0.000 1.129 66 T CB -0.844 67.525 68.868 -0.833 0.000 0.899 66 T HN 0.395 nan 8.240 nan 0.000 0.491 67 T N 1.255 115.614 114.554 -0.326 0.000 3.081 67 T HA 0.113 4.463 4.350 0.000 0.000 0.255 67 T C 1.719 176.290 174.700 -0.215 0.000 1.113 67 T CA 0.419 62.340 62.100 -0.300 0.000 1.082 67 T CB 0.080 68.771 68.868 -0.295 0.000 0.939 67 T HN 0.300 nan 8.240 nan 0.000 0.506 68 Q N 0.308 119.991 119.800 -0.194 0.000 2.581 68 Q HA 0.367 4.707 4.340 0.000 0.000 0.222 68 Q C 0.967 176.884 176.000 -0.137 0.000 0.904 68 Q CA 0.136 55.860 55.803 -0.132 0.000 0.923 68 Q CB -0.377 28.313 28.738 -0.080 0.000 1.117 68 Q HN 0.422 nan 8.270 nan 0.000 0.618 69 M N 4.124 123.594 119.600 -0.216 0.000 2.987 69 M HA -0.077 4.403 4.480 0.000 0.000 0.331 69 M C -0.243 175.968 176.300 -0.148 0.000 1.766 69 M CA 0.533 55.690 55.300 -0.239 0.000 1.445 69 M CB -0.163 32.134 32.600 -0.506 0.000 1.925 69 M HN 0.078 nan 8.290 nan 0.000 0.467 70 Q N 2.860 122.653 119.800 -0.011 0.000 2.288 70 Q HA 0.688 5.028 4.340 0.000 0.000 0.258 70 Q C 0.036 176.126 176.000 0.149 0.000 0.957 70 Q CA -0.614 55.230 55.803 0.069 0.000 0.919 70 Q CB 1.364 30.117 28.738 0.026 0.000 1.185 70 Q HN 0.720 nan 8.270 nan 0.000 0.408 71 G N 1.997 110.926 108.800 0.214 0.000 2.441 71 G HA2 0.307 4.267 3.960 0.000 0.000 0.294 71 G HA3 0.307 4.267 3.960 0.000 0.000 0.294 71 G C -2.464 172.527 174.900 0.151 0.000 1.393 71 G CA -0.869 44.345 45.100 0.190 0.000 0.796 71 G HN 0.396 nan 8.290 nan 0.000 0.494 72 P HA -0.085 nan 4.420 nan 0.000 0.216 72 P C 0.834 178.161 177.300 0.046 0.000 1.150 72 P CA 1.187 64.331 63.100 0.072 0.000 0.837 72 P CB 0.027 31.773 31.700 0.077 0.000 0.786 73 N N -1.476 117.209 118.700 -0.025 0.000 2.346 73 N HA -0.010 4.730 4.740 0.000 0.000 0.225 73 N C -0.666 174.635 175.510 -0.348 0.000 1.144 73 N CA -0.188 52.781 53.050 -0.135 0.000 0.837 73 N CB -0.305 38.096 38.487 -0.143 0.000 1.069 73 N HN 0.139 nan 8.380 nan 0.000 0.487 74 Y N -0.910 119.414 120.300 0.039 0.000 2.605 74 Y HA 0.553 5.103 4.550 -0.000 0.000 0.343 74 Y C 0.615 176.436 175.900 -0.133 0.000 1.036 74 Y CA -1.337 56.715 58.100 -0.080 0.000 1.065 74 Y CB 1.422 39.849 38.460 -0.054 0.000 1.288 74 Y HN 0.043 nan 8.280 nan 0.000 0.481 75 A N 0.528 123.341 122.820 -0.013 0.000 2.250 75 A HA 0.299 4.619 4.320 0.000 0.000 0.208 75 A C 1.765 179.238 177.584 -0.185 0.000 1.254 75 A CA 0.918 52.858 52.037 -0.161 0.000 0.858 75 A CB -1.223 17.584 19.000 -0.321 0.000 0.820 75 A HN 0.810 nan 8.150 nan 0.000 0.484 76 A N 0.582 123.362 122.820 -0.067 0.000 1.933 76 A HA -0.025 4.295 4.320 0.000 0.000 0.218 76 A C 1.096 178.637 177.584 -0.071 0.000 1.175 76 A CA 1.234 53.229 52.037 -0.069 0.000 0.628 76 A CB -0.211 18.794 19.000 0.008 0.000 0.814 76 A HN 0.691 nan 8.150 nan 0.000 0.444 77 D N -2.565 117.806 120.400 -0.049 0.000 2.392 77 D HA 0.544 5.184 4.640 0.000 0.000 0.246 77 D C 0.908 177.169 176.300 -0.065 0.000 1.013 77 D CA 0.011 53.983 54.000 -0.047 0.000 0.993 77 D CB 1.654 42.444 40.800 -0.015 0.000 1.219 77 D HN 0.008 nan 8.370 nan 0.000 0.538 78 A N 0.916 123.703 122.820 -0.055 0.000 1.908 78 A HA -0.164 4.156 4.320 0.000 0.000 0.218 78 A C 2.106 179.666 177.584 -0.040 0.000 1.181 78 A CA 2.112 54.117 52.037 -0.054 0.000 0.627 78 A CB -1.086 17.890 19.000 -0.040 0.000 0.818 78 A HN 0.688 nan 8.150 nan 0.000 0.445 79 T N -0.388 114.150 114.554 -0.027 0.000 2.746 79 T HA -0.044 4.306 4.350 0.000 0.000 0.267 79 T C 1.957 176.646 174.700 -0.019 0.000 1.039 79 T CA 1.535 63.624 62.100 -0.018 0.000 1.142 79 T CB -0.599 68.265 68.868 -0.006 0.000 0.866 79 T HN 0.601 nan 8.240 nan 0.000 0.444 80 G N 1.231 110.019 108.800 -0.019 0.000 2.418 80 G HA2 -0.181 3.779 3.960 0.000 0.000 0.217 80 G HA3 -0.181 3.779 3.960 0.000 0.000 0.217 80 G C 1.634 176.519 174.900 -0.024 0.000 1.158 80 G CA 0.649 45.739 45.100 -0.017 0.000 0.771 80 G HN 0.421 nan 8.290 nan 0.000 0.545 81 K N 0.332 120.701 120.400 -0.052 0.000 2.155 81 K HA 0.193 4.513 4.320 0.000 0.000 0.203 81 K C 2.874 179.485 176.600 0.019 0.000 1.052 81 K CA 0.758 57.028 56.287 -0.028 0.000 0.948 81 K CB -0.084 32.327 32.500 -0.148 0.000 0.728 81 K HN 0.258 nan 8.250 nan 0.000 0.448 82 A N 1.459 124.270 122.820 -0.014 0.000 1.930 82 A HA -0.151 4.169 4.320 0.000 0.000 0.217 82 A C 1.851 179.416 177.584 -0.031 0.000 1.175 82 A CA 1.369 53.394 52.037 -0.019 0.000 0.627 82 A CB -0.184 18.801 19.000 -0.025 0.000 0.815 82 A HN 0.128 nan 8.150 nan 0.000 0.443 83 K N -1.016 119.369 120.400 -0.026 0.000 2.097 83 K HA -0.129 4.191 4.320 0.000 0.000 0.205 83 K C 2.109 178.695 176.600 -0.023 0.000 1.050 83 K CA 1.198 57.463 56.287 -0.037 0.000 0.938 83 K CB -0.451 32.037 32.500 -0.020 0.000 0.718 83 K HN 0.580 nan 8.250 nan 0.000 0.442 84 C N 0.467 119.772 119.300 0.008 0.000 2.432 84 C HA -0.055 4.405 4.460 0.000 0.000 0.277 84 C C 2.770 177.752 174.990 -0.014 0.000 1.249 84 C CA 1.289 60.315 59.018 0.014 0.000 1.725 84 C CB -0.810 26.946 27.740 0.027 0.000 2.028 84 C HN 0.542 nan 8.230 nan 0.000 0.477 85 A N 0.398 123.208 122.820 -0.018 0.000 1.930 85 A HA -0.147 4.173 4.320 0.000 0.000 0.217 85 A C 2.396 179.926 177.584 -0.090 0.000 1.175 85 A CA 1.617 53.628 52.037 -0.044 0.000 0.627 85 A CB -0.781 18.207 19.000 -0.021 0.000 0.815 85 A HN 0.750 nan 8.150 nan 0.000 0.443 86 R N -0.142 120.269 120.500 -0.147 0.000 2.073 86 R HA -0.185 4.155 4.340 0.000 0.000 0.234 86 R C 1.305 177.278 176.300 -0.545 0.000 1.134 86 R CA 2.020 57.915 56.100 -0.341 0.000 0.952 86 R CB -0.463 29.630 30.300 -0.345 0.000 0.850 86 R HN 0.405 nan 8.270 nan 0.000 0.433 87 D N 0.641 120.879 120.400 -0.270 0.000 2.117 87 D HA -0.147 4.493 4.640 0.000 0.000 0.197 87 D C 1.989 178.439 176.300 0.251 0.000 0.987 87 D CA 1.351 55.340 54.000 -0.018 0.000 0.829 87 D CB -0.218 40.785 40.800 0.340 0.000 0.961 87 D HN 0.335 nan 8.370 nan 0.000 0.460 88 I N 0.846 121.536 120.570 0.201 0.000 2.226 88 I HA -0.185 3.985 4.170 0.000 0.000 0.245 88 I C 2.517 178.752 176.117 0.196 0.000 1.100 88 I CA 1.380 62.815 61.300 0.225 0.000 1.374 88 I CB -0.490 37.544 38.000 0.057 0.000 1.057 88 I HN 0.032 nan 8.210 nan 0.000 0.413 89 G N -0.012 108.826 108.800 0.063 0.000 2.442 89 G HA2 -0.262 3.698 3.960 0.000 0.000 0.219 89 G HA3 -0.262 3.698 3.960 0.000 0.000 0.219 89 G C 1.474 176.470 174.900 0.160 0.000 1.141 89 G CA 0.546 45.683 45.100 0.063 0.000 0.763 89 G HN 0.221 nan 8.290 nan 0.000 0.554 90 Y N -0.001 120.346 120.300 0.077 0.000 2.128 90 Y HA -0.093 4.457 4.550 -0.000 0.000 0.284 90 Y C 2.613 178.499 175.900 -0.024 0.000 1.154 90 Y CA 0.378 58.475 58.100 -0.006 0.000 1.149 90 Y CB -1.183 37.248 38.460 -0.049 0.000 0.976 90 Y HN 0.289 nan 8.280 nan 0.000 0.505 91 Y N -1.034 119.385 120.300 0.198 0.000 2.145 91 Y HA -0.234 4.316 4.550 -0.000 0.000 0.286 91 Y C 2.479 178.429 175.900 0.083 0.000 1.145 91 Y CA 1.364 59.543 58.100 0.132 0.000 1.148 91 Y CB -0.789 37.762 38.460 0.152 0.000 0.981 91 Y HN 0.076 nan 8.280 nan 0.000 0.507 92 L N 0.365 121.725 121.223 0.228 0.000 2.046 92 L HA -0.166 4.174 4.340 0.000 0.000 0.208 92 L C 2.483 179.351 176.870 -0.004 0.000 1.077 92 L CA 1.697 56.608 54.840 0.119 0.000 0.747 92 L CB -0.638 41.483 42.059 0.104 0.000 0.896 92 L HN 0.076 nan 8.230 nan 0.000 0.432 93 R N -1.366 119.098 120.500 -0.060 0.000 2.081 93 R HA -0.174 4.166 4.340 0.000 0.000 0.235 93 R C 2.119 178.072 176.300 -0.577 0.000 1.131 93 R CA 1.780 57.693 56.100 -0.311 0.000 0.960 93 R CB -0.112 30.045 30.300 -0.239 0.000 0.856 93 R HN 0.284 nan 8.270 nan 0.000 0.436 94 M N -0.061 119.369 119.600 -0.282 0.000 2.159 94 M HA -0.119 4.361 4.480 0.000 0.000 0.263 94 M C 2.248 178.493 176.300 -0.092 0.000 1.063 94 M CA 1.220 56.433 55.300 -0.145 0.000 1.110 94 M CB -0.737 31.857 32.600 -0.010 0.000 1.374 94 M HN 0.061 nan 8.290 nan 0.000 0.411 95 V N 0.622 120.511 119.914 -0.042 0.000 2.407 95 V HA -0.237 3.883 4.120 0.000 0.000 0.248 95 V C 2.645 178.685 176.094 -0.091 0.000 1.055 95 V CA 2.182 64.475 62.300 -0.011 0.000 1.049 95 V CB -1.661 30.220 31.823 0.096 0.000 0.662 95 V HN 0.627 nan 8.190 nan 0.000 0.455 96 T N -2.593 111.891 114.554 -0.116 0.000 2.904 96 T HA -0.180 4.170 4.350 0.000 0.000 0.267 96 T C 1.852 176.558 174.700 0.010 0.000 1.059 96 T CA 1.215 63.270 62.100 -0.076 0.000 1.137 96 T CB -0.463 68.358 68.868 -0.079 0.000 0.879 96 T HN 0.384 nan 8.240 nan 0.000 0.467 97 Y N 1.273 121.534 120.300 -0.065 0.000 2.200 97 Y HA 0.061 4.611 4.550 0.000 0.000 0.290 97 Y C 3.175 178.963 175.900 -0.187 0.000 1.137 97 Y CA -0.794 57.258 58.100 -0.079 0.000 1.163 97 Y CB -1.399 37.048 38.460 -0.022 0.000 0.988 97 Y HN 0.341 nan 8.280 nan 0.000 0.518 98 C N -0.248 118.958 119.300 -0.156 0.000 2.425 98 C HA -0.158 4.302 4.460 0.000 0.000 0.277 98 C C 2.892 177.514 174.990 -0.614 0.000 1.280 98 C CA 0.557 59.257 59.018 -0.529 0.000 1.744 98 C CB -1.509 25.625 27.740 -1.011 0.000 1.989 98 C HN 0.482 nan 8.230 nan 0.000 0.491 99 L N 0.151 121.125 121.223 -0.415 0.000 2.017 99 L HA -0.148 4.192 4.340 0.000 0.000 0.208 99 L C 2.669 179.505 176.870 -0.056 0.000 1.073 99 L CA 1.287 56.028 54.840 -0.164 0.000 0.745 99 L CB -0.687 41.350 42.059 -0.037 0.000 0.894 99 L HN 0.180 nan 8.230 nan 0.000 0.432 100 V N -0.229 119.664 119.914 -0.035 0.000 2.407 100 V HA -0.206 3.914 4.120 0.000 0.000 0.248 100 V C 2.208 178.298 176.094 -0.006 0.000 1.055 100 V CA 1.822 64.126 62.300 0.006 0.000 1.049 100 V CB 0.072 31.921 31.823 0.043 0.000 0.662 100 V HN 0.490 nan 8.190 nan 0.000 0.455 101 V N -2.023 117.863 119.914 -0.047 0.000 3.608 101 V HA 0.500 4.620 4.120 0.000 0.000 0.269 101 V C 1.485 177.558 176.094 -0.034 0.000 1.245 101 V CA 0.837 63.111 62.300 -0.043 0.000 1.138 101 V CB -0.351 31.427 31.823 -0.075 0.000 0.841 101 V HN 0.731 nan 8.190 nan 0.000 0.451 102 G N -0.389 108.393 108.800 -0.032 0.000 2.147 102 G HA2 0.144 4.104 3.960 0.000 0.000 0.244 102 G HA3 0.144 4.104 3.960 0.000 0.000 0.244 102 G C 0.177 175.118 174.900 0.069 0.000 1.005 102 G CA 0.250 45.375 45.100 0.043 0.000 0.713 102 G HN 1.951 nan 8.290 nan 0.000 0.515 103 A N -1.915 120.892 122.820 -0.022 0.000 2.599 103 A HA 0.905 5.225 4.320 0.000 0.000 0.290 103 A C 1.066 178.579 177.584 -0.118 0.000 1.101 103 A CA 0.773 52.814 52.037 0.006 0.000 0.674 103 A CB 0.008 18.983 19.000 -0.041 0.000 1.277 103 A HN 1.518 nan 8.150 nan 0.000 0.419 104 T N -1.950 112.550 114.554 -0.090 0.000 3.072 104 T HA 0.135 4.485 4.350 0.000 0.000 0.266 104 T C 1.892 176.498 174.700 -0.157 0.000 1.127 104 T CA 1.840 63.810 62.100 -0.215 0.000 1.107 104 T CB -0.647 67.846 68.868 -0.625 0.000 0.910 104 T HN 1.748 nan 8.240 nan 0.000 0.513 105 G N 3.092 111.806 108.800 -0.144 0.000 2.759 105 G HA2 -0.280 3.680 3.960 0.000 0.000 0.224 105 G HA3 -0.280 3.680 3.960 0.000 0.000 0.224 105 G C -0.529 174.220 174.900 -0.252 0.000 1.173 105 G CA 1.359 46.362 45.100 -0.162 0.000 0.770 105 G HN 0.489 nan 8.290 nan 0.000 0.626 106 P HA -0.067 nan 4.420 nan 0.000 0.216 106 P C 2.119 179.239 177.300 -0.300 0.000 1.153 106 P CA 1.356 64.197 63.100 -0.432 0.000 0.848 106 P CB -0.152 31.475 31.700 -0.121 0.000 0.787 107 M N -0.623 118.918 119.600 -0.099 0.000 2.099 107 M HA -0.157 4.323 4.480 0.000 0.000 0.262 107 M C 1.316 177.619 176.300 0.005 0.000 1.067 107 M CA 1.889 57.191 55.300 0.004 0.000 1.124 107 M CB -0.518 32.148 32.600 0.111 0.000 1.353 107 M HN -0.181 nan 8.290 nan 0.000 0.410 108 D N 0.226 120.637 120.400 0.018 0.000 2.116 108 D HA -0.248 4.392 4.640 0.000 0.000 0.193 108 D C 1.766 178.043 176.300 -0.038 0.000 0.998 108 D CA 1.741 55.759 54.000 0.030 0.000 0.836 108 D CB -0.358 40.464 40.800 0.036 0.000 0.951 108 D HN 0.587 nan 8.370 nan 0.000 0.449 109 E N -0.922 119.190 120.200 -0.147 0.000 2.076 109 E HA -0.130 4.220 4.350 0.000 0.000 0.190 109 E C 1.524 178.141 176.600 0.028 0.000 0.979 109 E CA 0.567 56.883 56.400 -0.141 0.000 0.807 109 E CB 0.113 29.612 29.700 -0.335 0.000 0.761 109 E HN 0.241 nan 8.360 nan 0.000 0.454 110 Y N -0.570 119.703 120.300 -0.045 0.000 2.510 110 Y HA 0.184 4.734 4.550 0.000 0.000 0.273 110 Y C 1.695 177.521 175.900 -0.123 0.000 1.119 110 Y CA 0.192 58.244 58.100 -0.081 0.000 1.286 110 Y CB 0.121 38.540 38.460 -0.069 0.000 1.061 110 Y HN 0.115 nan 8.280 nan 0.000 0.542 111 L N -1.953 119.292 121.223 0.038 0.000 2.678 111 L HA 0.222 4.562 4.340 0.000 0.000 0.211 111 L C 1.688 178.514 176.870 -0.073 0.000 1.043 111 L CA 0.448 55.237 54.840 -0.085 0.000 0.881 111 L CB -0.093 41.843 42.059 -0.206 0.000 1.361 111 L HN -0.122 nan 8.230 nan 0.000 0.484 112 I N 1.344 121.896 120.570 -0.029 0.000 2.286 112 I HA -0.072 4.098 4.170 0.000 0.000 0.245 112 I C 1.283 177.398 176.117 -0.003 0.000 1.104 112 I CA 0.571 61.866 61.300 -0.008 0.000 1.397 112 I CB -0.323 37.696 38.000 0.031 0.000 1.072 112 I HN 0.239 nan 8.210 nan 0.000 0.417 113 A N 1.214 124.036 122.820 0.005 0.000 2.515 113 A HA 0.358 4.678 4.320 0.000 0.000 0.263 113 A C 1.346 178.934 177.584 0.007 0.000 1.096 113 A CA 0.735 52.777 52.037 0.008 0.000 0.769 113 A CB -0.715 18.292 19.000 0.011 0.000 1.040 113 A HN 0.752 nan 8.150 nan 0.000 0.505 114 G N 1.431 110.236 108.800 0.009 0.000 2.176 114 G HA2 -0.244 3.716 3.960 0.000 0.000 0.253 114 G HA3 -0.244 3.716 3.960 0.000 0.000 0.253 114 G C 0.797 175.707 174.900 0.016 0.000 0.979 114 G CA 0.650 45.760 45.100 0.015 0.000 0.641 114 G HN 1.421 nan 8.290 nan 0.000 0.530 115 L N 1.568 122.792 121.223 0.002 0.000 2.017 115 L HA 0.168 4.508 4.340 0.000 0.000 0.208 115 L C 2.769 179.646 176.870 0.011 0.000 1.073 115 L CA 3.267 58.105 54.840 -0.004 0.000 0.745 115 L CB -0.861 41.188 42.059 -0.016 0.000 0.894 115 L HN 0.417 nan 8.230 nan 0.000 0.432 116 S N -0.864 114.841 115.700 0.008 0.000 2.359 116 S HA -0.223 4.247 4.470 0.000 0.000 0.224 116 S C 1.856 176.466 174.600 0.017 0.000 1.035 116 S CA 1.568 59.772 58.200 0.007 0.000 1.018 116 S CB -0.302 62.898 63.200 0.000 0.000 0.876 116 S HN 0.607 nan 8.310 nan 0.000 0.448 117 E N 0.909 121.122 120.200 0.022 0.000 2.085 117 E HA -0.070 4.280 4.350 0.000 0.000 0.194 117 E C 1.885 178.526 176.600 0.067 0.000 0.994 117 E CA 1.137 57.554 56.400 0.029 0.000 0.801 117 E CB -0.420 29.297 29.700 0.028 0.000 0.743 117 E HN 0.461 nan 8.360 nan 0.000 0.453 118 I N 1.189 121.822 120.570 0.105 0.000 2.252 118 I HA -0.215 3.955 4.170 0.000 0.000 0.245 118 I C 1.598 177.858 176.117 0.239 0.000 1.102 118 I CA 1.137 62.569 61.300 0.220 0.000 1.385 118 I CB -0.464 37.629 38.000 0.154 0.000 1.064 118 I HN 0.071 nan 8.210 nan 0.000 0.414 119 N N 0.118 118.888 118.700 0.117 0.000 2.188 119 N HA -0.181 4.559 4.740 0.000 0.000 0.184 119 N C 1.998 177.542 175.510 0.056 0.000 1.018 119 N CA 0.943 54.047 53.050 0.088 0.000 0.858 119 N CB -0.380 38.123 38.487 0.028 0.000 0.989 119 N HN 0.349 nan 8.380 nan 0.000 0.426 120 R N 0.575 121.094 120.500 0.031 0.000 2.066 120 R HA 0.069 4.409 4.340 0.000 0.000 0.232 120 R C 2.028 178.313 176.300 -0.024 0.000 1.131 120 R CA 1.493 57.590 56.100 -0.006 0.000 0.955 120 R CB -0.145 30.146 30.300 -0.015 0.000 0.851 120 R HN 0.004 nan 8.270 nan 0.000 0.432 121 S N -0.235 115.442 115.700 -0.038 0.000 2.383 121 S HA -0.052 4.418 4.470 0.000 0.000 0.227 121 S C 1.055 175.459 174.600 -0.327 0.000 1.026 121 S CA 1.102 59.175 58.200 -0.213 0.000 0.981 121 S CB -0.080 62.920 63.200 -0.333 0.000 0.818 121 S HN 0.319 nan 8.310 nan 0.000 0.472 122 F N 1.096 121.046 119.950 0.000 0.000 2.641 122 F HA 0.290 4.817 4.527 0.000 0.000 0.302 122 F C 0.603 176.395 175.800 -0.012 0.000 1.098 122 F CA -0.299 57.705 58.000 0.006 0.000 1.318 122 F CB -0.374 38.645 39.000 0.031 0.000 1.035 122 F HN 0.025 nan 8.300 nan 0.000 0.551 123 E N 1.318 121.567 120.200 0.082 0.000 2.252 123 E HA -0.220 4.130 4.350 0.000 0.000 0.218 123 E C -0.665 175.905 176.600 -0.050 0.000 1.253 123 E CA 0.037 56.436 56.400 -0.002 0.000 0.705 123 E CB -1.476 28.219 29.700 -0.008 0.000 1.172 123 E HN 0.389 nan 8.360 nan 0.000 0.369 124 L N 0.624 121.830 121.223 -0.028 0.000 2.307 124 L HA 0.337 4.677 4.340 0.000 0.000 0.282 124 L C 0.695 177.290 176.870 -0.459 0.000 1.051 124 L CA -0.478 54.299 54.840 -0.105 0.000 0.804 124 L CB 1.716 43.922 42.059 0.245 0.000 1.197 124 L HN 0.019 nan 8.230 nan 0.000 0.431 125 S N 3.278 118.183 115.700 -1.324 0.000 2.475 125 S HA 0.317 4.787 4.470 0.000 0.000 0.281 125 S C -1.661 172.643 174.600 -0.492 0.000 1.198 125 S CA -1.420 56.143 58.200 -1.062 0.000 1.063 125 S CB 1.333 63.529 63.200 -1.673 0.000 0.972 125 S HN 0.356 nan 8.310 nan 0.000 0.486 126 P HA -0.079 nan 4.420 nan 0.000 0.216 126 P C 1.449 178.767 177.300 0.030 0.000 1.150 126 P CA 1.078 64.201 63.100 0.038 0.000 0.843 126 P CB 0.065 31.761 31.700 -0.006 0.000 0.787 127 S N -1.730 113.906 115.700 -0.106 0.000 2.387 127 S HA -0.188 4.282 4.470 0.000 0.000 0.230 127 S C 1.555 176.178 174.600 0.039 0.000 1.035 127 S CA 1.080 59.280 58.200 -0.000 0.000 1.014 127 S CB -0.975 62.237 63.200 0.020 0.000 0.836 127 S HN 0.221 nan 8.310 nan 0.000 0.466 128 W N 0.881 121.939 121.300 -0.404 0.000 2.355 128 W HA -0.051 4.609 4.660 0.000 0.000 0.309 128 W C 2.042 178.295 176.519 -0.443 0.000 1.206 128 W CA 0.326 57.324 57.345 -0.579 0.000 1.284 128 W CB -1.665 27.318 29.460 -0.795 0.000 1.145 128 W HN 0.414 nan 8.180 nan 0.000 0.502 129 Y N -0.183 120.157 120.300 0.065 0.000 2.242 129 Y HA -0.125 4.425 4.550 -0.000 0.000 0.291 129 Y C 2.495 178.314 175.900 -0.136 0.000 1.137 129 Y CA 1.126 59.132 58.100 -0.158 0.000 1.181 129 Y CB -1.232 37.015 38.460 -0.355 0.000 0.989 129 Y HN -0.158 nan 8.280 nan 0.000 0.527 130 I N -0.065 120.563 120.570 0.097 0.000 2.226 130 I HA -0.287 3.883 4.170 0.000 0.000 0.245 130 I C 2.489 178.665 176.117 0.099 0.000 1.100 130 I CA 1.752 63.105 61.300 0.088 0.000 1.374 130 I CB -0.218 37.844 38.000 0.103 0.000 1.057 130 I HN 0.180 nan 8.210 nan 0.000 0.413 131 E N 1.583 121.871 120.200 0.146 0.000 2.077 131 E HA -0.214 4.136 4.350 0.000 0.000 0.193 131 E C 2.082 178.739 176.600 0.095 0.000 0.989 131 E CA 1.798 58.289 56.400 0.151 0.000 0.800 131 E CB -0.202 29.656 29.700 0.263 0.000 0.746 131 E HN 0.405 nan 8.360 nan 0.000 0.452 132 A N 0.405 123.243 122.820 0.031 0.000 1.933 132 A HA -0.094 4.226 4.320 0.000 0.000 0.218 132 A C 2.318 179.959 177.584 0.093 0.000 1.175 132 A CA 1.415 53.459 52.037 0.013 0.000 0.628 132 A CB -0.671 18.281 19.000 -0.080 0.000 0.814 132 A HN 0.355 nan 8.150 nan 0.000 0.444 133 L N -0.623 120.636 121.223 0.060 0.000 2.109 133 L HA -0.131 4.209 4.340 0.000 0.000 0.207 133 L C 2.590 179.522 176.870 0.104 0.000 1.086 133 L CA 1.021 55.914 54.840 0.088 0.000 0.760 133 L CB -0.455 41.643 42.059 0.065 0.000 0.910 133 L HN 0.353 nan 8.230 nan 0.000 0.437 134 E N -0.396 119.862 120.200 0.096 0.000 2.077 134 E HA -0.265 4.085 4.350 0.000 0.000 0.193 134 E C 2.018 178.653 176.600 0.059 0.000 0.989 134 E CA 1.387 57.831 56.400 0.073 0.000 0.800 134 E CB -0.425 29.317 29.700 0.071 0.000 0.746 134 E HN 0.494 nan 8.360 nan 0.000 0.452 135 Y N 1.572 121.870 120.300 -0.004 0.000 2.165 135 Y HA -0.212 4.338 4.550 -0.000 0.000 0.286 135 Y C 2.206 178.097 175.900 -0.014 0.000 1.155 135 Y CA 1.496 59.584 58.100 -0.020 0.000 1.164 135 Y CB -0.309 38.132 38.460 -0.032 0.000 0.978 135 Y HN -0.080 nan 8.280 nan 0.000 0.513 136 I N 0.186 120.801 120.570 0.076 0.000 2.179 136 I HA -0.328 3.842 4.170 0.000 0.000 0.242 136 I C 2.369 178.470 176.117 -0.027 0.000 1.088 136 I CA 1.671 62.996 61.300 0.042 0.000 1.357 136 I CB -0.422 37.680 38.000 0.169 0.000 1.051 136 I HN 0.144 nan 8.210 nan 0.000 0.409 137 K N 0.491 120.897 120.400 0.010 0.000 2.103 137 K HA -0.205 4.115 4.320 0.000 0.000 0.207 137 K C 1.564 177.953 176.600 -0.352 0.000 1.048 137 K CA 1.604 57.874 56.287 -0.028 0.000 0.930 137 K CB -0.134 32.383 32.500 0.028 0.000 0.716 137 K HN 0.289 nan 8.250 nan 0.000 0.444 138 D N -0.519 119.698 120.400 -0.306 0.000 2.317 138 D HA -0.014 4.626 4.640 0.000 0.000 0.211 138 D C 1.127 177.157 176.300 -0.449 0.000 0.966 138 D CA 0.879 54.673 54.000 -0.344 0.000 0.876 138 D CB 0.361 41.008 40.800 -0.255 0.000 0.927 138 D HN 0.036 nan 8.370 nan 0.000 0.519 139 S N -0.619 114.753 115.700 -0.547 0.000 2.540 139 S HA -0.010 4.460 4.470 0.000 0.000 0.222 139 S C 1.398 175.851 174.600 -0.245 0.000 1.008 139 S CA -0.346 57.580 58.200 -0.457 0.000 0.939 139 S CB 0.053 62.833 63.200 -0.699 0.000 0.865 139 S HN 0.431 nan 8.310 nan 0.000 0.499 140 H N 1.498 120.505 119.070 -0.105 0.000 2.457 140 H HA 0.432 4.988 4.556 0.000 0.000 0.294 140 H C 1.376 176.687 175.328 -0.028 0.000 1.064 140 H CA 0.782 56.805 56.048 -0.041 0.000 1.330 140 H CB -0.601 29.154 29.762 -0.011 0.000 1.395 140 H HN 0.287 nan 8.280 nan 0.000 0.541 141 A N -0.943 121.931 122.820 0.090 0.000 3.201 141 A HA -0.207 4.113 4.320 0.000 0.000 0.260 141 A C 0.313 178.012 177.584 0.192 0.000 1.222 141 A CA 0.855 52.958 52.037 0.111 0.000 1.124 141 A CB -2.459 16.575 19.000 0.055 0.000 1.155 141 A HN 0.382 nan 8.150 nan 0.000 0.924 142 L N 0.472 121.923 121.223 0.380 0.000 2.456 142 L HA 0.616 4.957 4.340 0.000 0.000 0.257 142 L C 1.073 178.030 176.870 0.145 0.000 1.162 142 L CA 0.440 55.366 54.840 0.143 0.000 0.808 142 L CB 1.437 43.463 42.059 -0.055 0.000 1.136 142 L HN 0.783 nan 8.230 nan 0.000 0.466 143 S N -0.618 115.126 115.700 0.073 0.000 2.720 143 S HA 0.871 5.341 4.470 0.000 0.000 0.287 143 S C 0.046 174.669 174.600 0.038 0.000 1.168 143 S CA -0.287 57.950 58.200 0.061 0.000 0.832 143 S CB 1.287 64.512 63.200 0.043 0.000 1.166 143 S HN 1.168 nan 8.310 nan 0.000 0.493 144 G N 1.128 109.948 108.800 0.032 0.000 2.582 144 G HA2 -0.271 3.689 3.960 0.000 0.000 0.288 144 G HA3 -0.271 3.689 3.960 0.000 0.000 0.288 144 G C 0.488 175.400 174.900 0.020 0.000 1.247 144 G CA 0.733 45.846 45.100 0.022 0.000 0.972 144 G HN 0.769 nan 8.290 nan 0.000 0.557 145 Q N -0.153 119.656 119.800 0.015 0.000 2.297 145 Q HA 0.127 4.467 4.340 0.000 0.000 0.204 145 Q C 2.996 179.001 176.000 0.008 0.000 0.962 145 Q CA 2.072 57.881 55.803 0.011 0.000 0.879 145 Q CB -0.656 28.089 28.738 0.012 0.000 0.947 145 Q HN 0.939 nan 8.270 nan 0.000 0.462 146 A N 0.751 123.574 122.820 0.005 0.000 1.968 146 A HA 0.035 4.355 4.320 0.000 0.000 0.217 146 A C 2.264 179.821 177.584 -0.044 0.000 1.169 146 A CA 1.481 53.512 52.037 -0.011 0.000 0.638 146 A CB -0.386 18.608 19.000 -0.011 0.000 0.812 146 A HN 0.330 nan 8.150 nan 0.000 0.446 147 A N 0.306 123.114 122.820 -0.021 0.000 1.897 147 A HA -0.156 4.164 4.320 0.000 0.000 0.215 147 A C 2.006 179.591 177.584 0.002 0.000 1.181 147 A CA 1.794 53.820 52.037 -0.018 0.000 0.620 147 A CB -0.646 18.430 19.000 0.125 0.000 0.821 147 A HN 0.527 nan 8.150 nan 0.000 0.443 148 N N 0.169 118.877 118.700 0.013 0.000 2.061 148 N HA -0.186 4.554 4.740 0.000 0.000 0.193 148 N C 1.658 177.157 175.510 -0.019 0.000 1.030 148 N CA 1.840 54.892 53.050 0.004 0.000 0.856 148 N CB -0.272 38.214 38.487 -0.001 0.000 1.023 148 N HN 0.449 nan 8.380 nan 0.000 0.424 149 E N 0.379 120.573 120.200 -0.010 0.000 2.038 149 E HA -0.130 4.220 4.350 0.000 0.000 0.195 149 E C 1.913 178.547 176.600 0.056 0.000 1.000 149 E CA 1.207 57.616 56.400 0.015 0.000 0.803 149 E CB -0.605 29.136 29.700 0.068 0.000 0.750 149 E HN 0.464 nan 8.360 nan 0.000 0.448 150 A N 2.077 124.904 122.820 0.012 0.000 1.883 150 A HA -0.227 4.093 4.320 0.000 0.000 0.217 150 A C 1.942 179.569 177.584 0.071 0.000 1.186 150 A CA 1.820 53.863 52.037 0.010 0.000 0.624 150 A CB -0.613 18.237 19.000 -0.250 0.000 0.822 150 A HN 0.175 nan 8.150 nan 0.000 0.444 151 N N -0.307 118.429 118.700 0.059 0.000 2.166 151 N HA -0.101 4.640 4.740 0.000 0.000 0.186 151 N C 1.700 177.240 175.510 0.049 0.000 1.019 151 N CA 1.800 54.911 53.050 0.102 0.000 0.856 151 N CB -0.883 37.673 38.487 0.116 0.000 0.993 151 N HN 0.510 nan 8.380 nan 0.000 0.426 152 T N 0.311 114.839 114.554 -0.043 0.000 2.746 152 T HA -0.110 4.240 4.350 0.000 0.000 0.267 152 T C 1.493 176.085 174.700 -0.180 0.000 1.039 152 T CA 1.118 63.120 62.100 -0.163 0.000 1.142 152 T CB -0.300 68.361 68.868 -0.347 0.000 0.866 152 T HN 0.276 nan 8.240 nan 0.000 0.444 153 Y N 0.708 121.054 120.300 0.076 0.000 2.395 153 Y HA 0.234 4.784 4.550 0.000 0.000 0.293 153 Y C 2.068 178.074 175.900 0.177 0.000 1.123 153 Y CA 0.114 58.279 58.100 0.109 0.000 1.227 153 Y CB -0.470 38.023 38.460 0.055 0.000 1.012 153 Y HN 0.139 nan 8.280 nan 0.000 0.552 154 L N -0.508 120.873 121.223 0.263 0.000 2.093 154 L HA -0.190 4.150 4.340 0.000 0.000 0.208 154 L C 1.781 178.768 176.870 0.196 0.000 1.085 154 L CA 1.188 56.166 54.840 0.230 0.000 0.755 154 L CB -0.347 41.827 42.059 0.192 0.000 0.904 154 L HN 0.127 nan 8.230 nan 0.000 0.435 155 D N -0.942 119.552 120.400 0.158 0.000 2.178 155 D HA -0.212 4.428 4.640 0.000 0.000 0.202 155 D C 1.887 178.278 176.300 0.150 0.000 0.974 155 D CA 1.039 55.112 54.000 0.122 0.000 0.841 155 D CB -0.046 40.803 40.800 0.081 0.000 0.953 155 D HN 0.304 nan 8.370 nan 0.000 0.478 156 Y N 1.712 122.052 120.300 0.066 0.000 2.181 156 Y HA -0.198 4.352 4.550 0.000 0.000 0.288 156 Y C 2.246 178.215 175.900 0.115 0.000 1.146 156 Y CA 1.759 59.907 58.100 0.080 0.000 1.164 156 Y CB -0.238 38.285 38.460 0.106 0.000 0.982 156 Y HN -0.054 nan 8.280 nan 0.000 0.515 157 A N 0.279 123.240 122.820 0.236 0.000 1.930 157 A HA -0.150 4.170 4.320 0.000 0.000 0.217 157 A C 2.271 179.910 177.584 0.092 0.000 1.175 157 A CA 1.846 53.993 52.037 0.184 0.000 0.627 157 A CB -1.090 18.114 19.000 0.339 0.000 0.815 157 A HN 0.575 nan 8.150 nan 0.000 0.443 158 I N 0.089 120.711 120.570 0.086 0.000 2.286 158 I HA -0.259 3.911 4.170 0.000 0.000 0.248 158 I C 2.121 178.244 176.117 0.009 0.000 1.115 158 I CA 1.080 62.413 61.300 0.055 0.000 1.392 158 I CB -0.410 37.628 38.000 0.063 0.000 1.065 158 I HN 0.333 nan 8.210 nan 0.000 0.418 159 N N 1.037 119.714 118.700 -0.037 0.000 2.188 159 N HA -0.108 4.632 4.740 0.000 0.000 0.184 159 N C 1.869 177.305 175.510 -0.124 0.000 1.018 159 N CA 1.508 54.510 53.050 -0.081 0.000 0.858 159 N CB -0.155 38.267 38.487 -0.110 0.000 0.989 159 N HN 0.340 nan 8.380 nan 0.000 0.426 160 A N 0.469 123.176 122.820 -0.188 0.000 2.067 160 A HA 0.018 4.338 4.320 0.000 0.000 0.219 160 A C 2.062 179.617 177.584 -0.049 0.000 1.158 160 A CA 0.725 52.665 52.037 -0.161 0.000 0.661 160 A CB -0.292 18.595 19.000 -0.189 0.000 0.801 160 A HN 0.204 nan 8.150 nan 0.000 0.452 161 L N -0.064 121.154 121.223 -0.007 0.000 2.607 161 L HA 0.133 4.473 4.340 0.000 0.000 0.228 161 L C 0.817 177.692 176.870 0.010 0.000 1.123 161 L CA 0.399 55.252 54.840 0.022 0.000 0.890 161 L CB 0.081 42.178 42.059 0.064 0.000 1.103 161 L HN 0.477 nan 8.230 nan 0.000 0.468 162 S N 0.000 115.698 115.700 -0.004 0.000 2.498 162 S HA 0.000 4.470 4.470 0.000 0.000 0.327 162 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 162 S CB 0.000 63.207 63.200 0.012 0.000 0.593 162 S HN 0.000 nan 8.310 nan 0.000 0.517