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 2xg0_1_T DATA FIRST_RESID 1 DATA SEQUENCE MNRGALIKLV ESRYVRTDLP EFRPGDTVRV SYKVKEGNRT RIQDFEGIVI DATA SEQUENCE RIRRNGFNTT FTVRKVSYGV GVERIFPLHS PLIQKIDIVQ RGRARRAKLY DATA SEQUENCE FIRNLSDREI RRKLRADRKR IDQDRAAERA AKEEAQKA 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 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 N N 1.499 120.202 118.700 0.005 0.000 6.198 2 N HA -0.202 4.538 4.740 -0.000 0.000 0.395 2 N C -0.988 174.526 175.510 0.006 0.000 0.954 2 N CA 1.585 54.638 53.050 0.005 0.000 2.109 2 N CB -0.436 38.054 38.487 0.005 0.000 0.694 2 N HN 0.609 nan 8.380 nan 0.000 0.580 3 R N 0.516 121.020 120.500 0.007 0.000 1.291 3 R HA -0.193 4.147 4.340 -0.000 0.000 0.170 3 R C 1.555 177.860 176.300 0.009 0.000 0.455 3 R CA 0.653 56.758 56.100 0.008 0.000 0.296 3 R CB -1.832 28.473 30.300 0.008 0.000 1.675 3 R HN 0.686 nan 8.270 nan 0.000 0.581 4 G N 0.754 109.559 108.800 0.008 0.000 2.549 4 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.222 4 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.222 4 G C 1.324 176.231 174.900 0.011 0.000 1.100 4 G CA 0.846 45.951 45.100 0.008 0.000 0.739 4 G HN 0.612 nan 8.290 nan 0.000 0.577 5 A N 0.222 123.049 122.820 0.012 0.000 1.861 5 A HA 0.263 4.583 4.320 -0.000 0.000 0.212 5 A C 2.218 179.813 177.584 0.017 0.000 1.199 5 A CA 1.159 53.205 52.037 0.016 0.000 0.613 5 A CB -0.468 18.541 19.000 0.015 0.000 0.846 5 A HN 0.375 nan 8.150 nan 0.000 0.446 6 L N 0.361 121.593 121.223 0.015 0.000 2.197 6 L HA -0.191 4.149 4.340 -0.000 0.000 0.215 6 L C 2.013 178.892 176.870 0.015 0.000 1.095 6 L CA 1.709 56.557 54.840 0.014 0.000 0.764 6 L CB -0.344 41.721 42.059 0.011 0.000 0.897 6 L HN 0.480 nan 8.230 nan 0.000 0.436 7 I N -1.539 119.040 120.570 0.015 0.000 2.584 7 I HA -0.200 3.970 4.170 -0.000 0.000 0.255 7 I C 2.019 178.148 176.117 0.020 0.000 1.145 7 I CA 0.745 62.054 61.300 0.015 0.000 1.462 7 I CB -0.328 37.680 38.000 0.013 0.000 1.102 7 I HN 0.154 nan 8.210 nan 0.000 0.433 8 K N 0.676 121.090 120.400 0.023 0.000 2.486 8 K HA 0.079 4.399 4.320 -0.000 0.000 0.194 8 K C 1.843 178.466 176.600 0.038 0.000 1.033 8 K CA 0.548 56.854 56.287 0.032 0.000 1.004 8 K CB 0.285 32.804 32.500 0.032 0.000 0.798 8 K HN 0.337 nan 8.250 nan 0.000 0.495 9 L N -0.256 120.984 121.223 0.028 0.000 2.189 9 L HA -0.065 4.275 4.340 -0.000 0.000 0.199 9 L C 2.018 178.894 176.870 0.011 0.000 1.074 9 L CA 0.431 55.284 54.840 0.022 0.000 0.783 9 L CB -0.277 41.794 42.059 0.020 0.000 0.955 9 L HN -0.118 nan 8.230 nan 0.000 0.460 10 V N 0.221 120.143 119.914 0.013 0.000 2.764 10 V HA -0.258 3.862 4.120 -0.000 0.000 0.261 10 V C 2.459 178.564 176.094 0.019 0.000 1.108 10 V CA 1.440 63.747 62.300 0.011 0.000 1.129 10 V CB -0.558 31.273 31.823 0.012 0.000 0.701 10 V HN 0.412 nan 8.190 nan 0.000 0.495 11 E N 0.156 120.372 120.200 0.026 0.000 2.060 11 E HA -0.003 4.347 4.350 -0.000 0.000 0.189 11 E C 1.483 178.115 176.600 0.054 0.000 0.974 11 E CA 0.600 57.027 56.400 0.045 0.000 0.808 11 E CB -0.140 29.586 29.700 0.043 0.000 0.768 11 E HN 0.538 nan 8.360 nan 0.000 0.453 12 S N 2.836 118.528 115.700 -0.013 0.000 3.900 12 S HA 0.113 4.583 4.470 -0.000 0.000 0.248 12 S C 1.023 175.549 174.600 -0.123 0.000 1.310 12 S CA -0.146 57.949 58.200 -0.175 0.000 0.915 12 S CB 0.023 63.018 63.200 -0.341 0.000 1.588 12 S HN 0.107 nan 8.310 nan 0.000 0.472 13 R N 0.707 121.247 120.500 0.068 0.000 2.246 13 R HA 0.045 4.385 4.340 -0.000 0.000 0.199 13 R C 0.149 176.391 176.300 -0.097 0.000 0.984 13 R CA 0.573 56.646 56.100 -0.045 0.000 1.015 13 R CB -0.439 29.797 30.300 -0.107 0.000 0.930 13 R HN 0.559 nan 8.270 nan 0.000 0.475 14 Y N 1.546 121.686 120.300 -0.265 0.000 2.497 14 Y HA 0.035 4.585 4.550 -0.000 0.000 0.345 14 Y C 0.910 176.690 175.900 -0.200 0.000 1.204 14 Y CA -1.023 56.955 58.100 -0.203 0.000 1.265 14 Y CB -1.157 37.206 38.460 -0.162 0.000 1.121 14 Y HN -0.242 nan 8.280 nan 0.000 0.493 15 V N -1.154 118.729 119.914 -0.051 0.000 2.530 15 V HA 0.431 4.551 4.120 -0.000 0.000 0.282 15 V C 0.553 176.717 176.094 0.116 0.000 1.048 15 V CA -1.463 60.889 62.300 0.086 0.000 0.997 15 V CB 1.017 32.848 31.823 0.012 0.000 0.987 15 V HN 0.070 nan 8.190 nan 0.000 0.477 16 R N 2.683 123.249 120.500 0.109 0.000 2.652 16 R HA 0.504 4.844 4.340 -0.000 0.000 0.271 16 R C 0.858 177.137 176.300 -0.035 0.000 1.129 16 R CA 0.430 56.488 56.100 -0.071 0.000 1.200 16 R CB 1.160 31.276 30.300 -0.308 0.000 1.146 16 R HN 0.993 nan 8.270 nan 0.000 0.581 17 T N -1.795 112.740 114.554 -0.032 0.000 3.172 17 T HA -0.046 4.304 4.350 -0.000 0.000 0.261 17 T C 0.682 175.380 174.700 -0.002 0.000 0.854 17 T CA 0.343 62.441 62.100 -0.004 0.000 0.848 17 T CB -0.019 68.851 68.868 0.004 0.000 1.267 17 T HN 0.632 nan 8.240 nan 0.000 0.581 18 D N 2.452 122.846 120.400 -0.010 0.000 2.078 18 D HA -0.047 4.593 4.640 -0.000 0.000 0.193 18 D C 0.968 177.271 176.300 0.006 0.000 0.990 18 D CA 0.475 54.473 54.000 -0.003 0.000 0.827 18 D CB -1.122 39.674 40.800 -0.007 0.000 0.975 18 D HN 0.484 nan 8.370 nan 0.000 0.451 19 L N 1.720 122.947 121.223 0.007 0.000 2.714 19 L HA -0.041 4.299 4.340 -0.000 0.000 0.301 19 L C -1.996 174.913 176.870 0.065 0.000 1.248 19 L CA -0.763 54.099 54.840 0.036 0.000 0.885 19 L CB -0.873 41.227 42.059 0.068 0.000 1.143 19 L HN -0.013 nan 8.230 nan 0.000 0.500 20 P HA 0.115 nan 4.420 nan 0.000 0.276 20 P C -0.356 177.080 177.300 0.226 0.000 1.264 20 P CA -0.343 62.808 63.100 0.085 0.000 0.769 20 P CB 0.641 32.344 31.700 0.005 0.000 0.840 21 E N 3.702 123.997 120.200 0.158 0.000 2.502 21 E HA 0.211 4.561 4.350 -0.000 0.000 0.261 21 E C -0.786 175.953 176.600 0.233 0.000 0.974 21 E CA 0.209 56.692 56.400 0.139 0.000 0.936 21 E CB -0.028 29.703 29.700 0.053 0.000 0.926 21 E HN 0.416 nan 8.360 nan 0.000 0.459 22 F N 1.285 121.201 119.950 -0.056 0.000 2.672 22 F HA 0.515 5.042 4.527 0.000 0.000 0.311 22 F C -1.024 174.734 175.800 -0.069 0.000 1.113 22 F CA -1.175 56.781 58.000 -0.073 0.000 0.996 22 F CB 0.958 39.888 39.000 -0.118 0.000 1.286 22 F HN 0.235 nan 8.300 nan 0.000 0.441 23 R N 1.387 121.883 120.500 -0.006 0.000 2.810 23 R HA 0.466 4.806 4.340 -0.000 0.000 0.245 23 R C -2.405 173.921 176.300 0.043 0.000 1.168 23 R CA -2.076 53.979 56.100 -0.074 0.000 1.096 23 R CB 0.626 30.909 30.300 -0.029 0.000 1.259 23 R HN 0.347 nan 8.270 nan 0.000 0.518 24 P HA -0.050 nan 4.420 nan 0.000 0.297 24 P C 0.132 177.458 177.300 0.044 0.000 1.544 24 P CA 0.577 63.700 63.100 0.038 0.000 0.798 24 P CB -0.340 31.362 31.700 0.004 0.000 1.757 25 G N -0.199 108.643 108.800 0.070 0.000 2.658 25 G HA2 0.026 3.986 3.960 -0.000 0.000 0.217 25 G HA3 0.026 3.986 3.960 -0.000 0.000 0.217 25 G C -0.135 174.781 174.900 0.027 0.000 1.319 25 G CA 0.412 45.539 45.100 0.045 0.000 0.885 25 G HN 0.335 nan 8.290 nan 0.000 0.553 26 D N -1.587 118.826 120.400 0.021 0.000 2.085 26 D HA 0.281 4.921 4.640 -0.000 0.000 0.147 26 D C -0.620 175.638 176.300 -0.070 0.000 1.121 26 D CA -0.085 53.904 54.000 -0.019 0.000 0.941 26 D CB 0.555 41.340 40.800 -0.025 0.000 2.846 26 D HN 0.436 nan 8.370 nan 0.000 0.517 27 T N 0.424 114.908 114.554 -0.117 0.000 2.773 27 T HA 0.898 5.248 4.350 -0.000 0.000 0.278 27 T C -1.291 173.340 174.700 -0.115 0.000 1.011 27 T CA -0.407 61.574 62.100 -0.198 0.000 1.014 27 T CB 1.597 70.182 68.868 -0.471 0.000 1.293 27 T HN 0.256 nan 8.240 nan 0.000 0.554 28 V N 1.501 121.344 119.914 -0.118 0.000 2.903 28 V HA 0.813 4.933 4.120 -0.000 0.000 0.289 28 V C -1.161 174.899 176.094 -0.056 0.000 1.355 28 V CA -0.865 61.410 62.300 -0.042 0.000 0.953 28 V CB 2.139 33.925 31.823 -0.062 0.000 1.102 28 V HN 1.104 nan 8.190 nan 0.000 0.435 29 R N 1.887 122.383 120.500 -0.007 0.000 2.833 29 R HA 0.531 4.870 4.340 -0.000 0.000 0.259 29 R C -0.663 175.582 176.300 -0.093 0.000 1.047 29 R CA -0.060 56.003 56.100 -0.062 0.000 0.916 29 R CB 1.408 31.640 30.300 -0.112 0.000 1.259 29 R HN 1.603 nan 8.270 nan 0.000 0.482 30 V N 1.054 120.913 119.914 -0.093 0.000 3.031 30 V HA -0.023 4.097 4.120 -0.000 0.000 0.242 30 V C 0.662 176.608 176.094 -0.246 0.000 1.851 30 V CA 1.132 63.360 62.300 -0.120 0.000 1.678 30 V CB -0.298 31.477 31.823 -0.080 0.000 0.915 30 V HN 0.997 nan 8.190 nan 0.000 0.523 31 S N 2.983 118.491 115.700 -0.321 0.000 3.884 31 S HA 0.771 5.241 4.470 -0.000 0.000 0.212 31 S C 0.155 174.356 174.600 -0.665 0.000 1.037 31 S CA 0.098 57.822 58.200 -0.793 0.000 1.611 31 S CB 0.848 63.660 63.200 -0.646 0.000 0.898 31 S HN 2.073 nan 8.310 nan 0.000 0.672 32 Y N -2.275 118.023 120.300 -0.003 0.000 3.518 32 Y HA 0.442 4.992 4.550 0.000 0.000 0.277 32 Y C -0.594 175.317 175.900 0.018 0.000 0.882 32 Y CA -1.387 56.715 58.100 0.005 0.000 1.268 32 Y CB -1.513 36.948 38.460 0.003 0.000 1.293 32 Y HN 0.178 nan 8.280 nan 0.000 0.664 33 K N 1.690 122.084 120.400 -0.010 0.000 2.578 33 K HA 0.147 4.467 4.320 -0.000 0.000 0.279 33 K C 0.502 177.158 176.600 0.093 0.000 0.983 33 K CA 0.418 56.736 56.287 0.052 0.000 1.078 33 K CB 1.208 33.707 32.500 -0.001 0.000 0.852 33 K HN 0.319 nan 8.250 nan 0.000 0.490 34 V N 3.869 123.843 119.914 0.100 0.000 2.854 34 V HA -0.013 4.107 4.120 -0.000 0.000 0.366 34 V C 1.148 177.275 176.094 0.056 0.000 1.322 34 V CA -0.408 61.939 62.300 0.078 0.000 1.243 34 V CB -0.346 31.527 31.823 0.084 0.000 1.337 34 V HN 0.720 nan 8.190 nan 0.000 0.585 35 K N 0.739 121.168 120.400 0.048 0.000 2.175 35 K HA -0.004 4.316 4.320 -0.000 0.000 0.198 35 K C 0.764 177.383 176.600 0.030 0.000 1.052 35 K CA -0.110 56.199 56.287 0.037 0.000 1.053 35 K CB -0.185 32.335 32.500 0.033 0.000 1.399 35 K HN 0.275 nan 8.250 nan 0.000 0.524 36 E N 1.726 121.941 120.200 0.025 0.000 3.661 36 E HA -0.168 4.182 4.350 -0.000 0.000 0.262 36 E C -0.062 176.551 176.600 0.021 0.000 0.817 36 E CA 0.327 56.740 56.400 0.021 0.000 0.977 36 E CB -0.655 29.056 29.700 0.019 0.000 0.854 36 E HN 0.617 nan 8.360 nan 0.000 0.566 37 G N 5.180 113.992 108.800 0.019 0.000 2.859 37 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.327 37 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.327 37 G C 0.239 175.150 174.900 0.018 0.000 0.283 37 G CA 1.289 46.400 45.100 0.018 0.000 1.236 37 G HN 0.931 nan 8.290 nan 0.000 0.291 38 N N -1.135 117.578 118.700 0.022 0.000 3.669 38 N HA 0.415 5.155 4.740 -0.000 0.000 0.357 38 N C 0.224 175.750 175.510 0.027 0.000 1.397 38 N CA -1.082 51.981 53.050 0.022 0.000 0.725 38 N CB 0.668 39.168 38.487 0.021 0.000 2.980 38 N HN 0.096 nan 8.380 nan 0.000 0.498 39 R N 0.242 120.760 120.500 0.030 0.000 2.721 39 R HA 0.398 4.738 4.340 -0.000 0.000 0.104 39 R C 0.172 176.499 176.300 0.045 0.000 1.052 39 R CA 0.658 56.781 56.100 0.037 0.000 0.852 39 R CB -1.100 29.220 30.300 0.032 0.000 0.799 39 R HN 0.840 nan 8.270 nan 0.000 0.373 40 T N 0.603 115.185 114.554 0.047 0.000 2.533 40 T HA 0.041 4.391 4.350 -0.000 0.000 0.366 40 T C 0.520 175.243 174.700 0.038 0.000 1.055 40 T CA 0.047 62.178 62.100 0.052 0.000 1.043 40 T CB 0.509 69.404 68.868 0.046 0.000 1.044 40 T HN 0.404 nan 8.240 nan 0.000 0.535 41 R N 0.429 120.948 120.500 0.031 0.000 2.011 41 R HA -0.037 4.303 4.340 -0.000 0.000 0.163 41 R C -0.410 175.893 176.300 0.004 0.000 0.942 41 R CA -0.131 55.979 56.100 0.018 0.000 0.694 41 R CB -1.771 28.541 30.300 0.020 0.000 1.398 41 R HN 0.943 nan 8.270 nan 0.000 0.292 42 I N -0.179 120.390 120.570 -0.002 0.000 3.110 42 I HA 0.076 4.246 4.170 -0.000 0.000 0.305 42 I C 0.039 176.128 176.117 -0.047 0.000 1.232 42 I CA 0.853 62.132 61.300 -0.036 0.000 1.431 42 I CB 0.284 38.267 38.000 -0.027 0.000 1.320 42 I HN 0.454 nan 8.210 nan 0.000 0.583 43 Q N 3.867 123.615 119.800 -0.086 0.000 2.289 43 Q HA 0.351 4.691 4.340 -0.000 0.000 0.270 43 Q C -1.665 174.308 176.000 -0.045 0.000 1.038 43 Q CA -0.843 54.931 55.803 -0.049 0.000 0.812 43 Q CB 1.568 30.288 28.738 -0.031 0.000 1.300 43 Q HN 0.822 nan 8.270 nan 0.000 0.427 44 D N 2.044 122.441 120.400 -0.005 0.000 2.377 44 D HA 0.261 4.901 4.640 -0.000 0.000 0.245 44 D C -0.898 175.486 176.300 0.139 0.000 1.196 44 D CA 0.229 54.240 54.000 0.019 0.000 0.962 44 D CB 0.667 41.461 40.800 -0.009 0.000 1.127 44 D HN 0.411 nan 8.370 nan 0.000 0.471 45 F N 0.678 120.604 119.950 -0.040 0.000 2.902 45 F HA 0.137 4.664 4.527 0.000 0.000 0.368 45 F C -0.303 175.509 175.800 0.020 0.000 1.202 45 F CA -0.808 57.208 58.000 0.027 0.000 1.109 45 F CB 1.232 40.321 39.000 0.148 0.000 1.418 45 F HN 0.074 nan 8.300 nan 0.000 0.527 46 E N 3.344 123.363 120.200 -0.302 0.000 2.316 46 E HA 0.625 4.975 4.350 -0.000 0.000 0.275 46 E C -0.017 176.410 176.600 -0.288 0.000 1.029 46 E CA 0.193 56.456 56.400 -0.227 0.000 0.871 46 E CB 0.953 30.529 29.700 -0.207 0.000 1.022 46 E HN 0.878 nan 8.360 nan 0.000 0.418 47 G N 2.852 111.579 108.800 -0.123 0.000 2.361 47 G HA2 0.266 4.226 3.960 -0.000 0.000 0.299 47 G HA3 0.266 4.226 3.960 -0.000 0.000 0.299 47 G C -1.363 173.535 174.900 -0.003 0.000 1.544 47 G CA -1.001 44.053 45.100 -0.077 0.000 0.860 47 G HN 0.443 nan 8.290 nan 0.000 0.610 48 I N 0.447 121.011 120.570 -0.010 0.000 2.634 48 I HA 0.327 4.497 4.170 -0.000 0.000 0.284 48 I C 1.057 177.201 176.117 0.045 0.000 1.124 48 I CA -0.474 60.824 61.300 -0.003 0.000 1.417 48 I CB 1.645 39.621 38.000 -0.039 0.000 1.396 48 I HN 0.353 nan 8.210 nan 0.000 0.571 49 V N 7.642 127.594 119.914 0.062 0.000 2.387 49 V HA 0.120 4.240 4.120 -0.000 0.000 0.260 49 V C 0.941 177.067 176.094 0.054 0.000 1.054 49 V CA 0.069 62.445 62.300 0.127 0.000 0.967 49 V CB 0.248 32.190 31.823 0.199 0.000 1.036 49 V HN 0.737 nan 8.190 nan 0.000 0.481 50 I N 6.252 126.833 120.570 0.018 0.000 2.439 50 I HA 0.182 4.352 4.170 -0.000 0.000 0.251 50 I C 1.008 177.022 176.117 -0.172 0.000 1.139 50 I CA 1.158 62.392 61.300 -0.110 0.000 1.438 50 I CB -0.179 37.733 38.000 -0.148 0.000 1.085 50 I HN 0.967 nan 8.210 nan 0.000 0.427 51 R N -0.585 119.868 120.500 -0.078 0.000 2.709 51 R HA 0.594 4.934 4.340 -0.000 0.000 0.270 51 R C -1.861 174.470 176.300 0.053 0.000 1.038 51 R CA -0.730 55.319 56.100 -0.085 0.000 0.872 51 R CB 0.207 30.355 30.300 -0.253 0.000 1.259 51 R HN -0.029 nan 8.270 nan 0.000 0.473 52 I N 1.715 122.309 120.570 0.040 0.000 2.512 52 I HA 0.493 4.663 4.170 -0.000 0.000 0.287 52 I C -0.531 175.618 176.117 0.053 0.000 1.069 52 I CA -1.037 60.313 61.300 0.085 0.000 1.056 52 I CB 2.284 40.294 38.000 0.017 0.000 1.229 52 I HN 0.678 nan 8.210 nan 0.000 0.429 53 R N 5.328 125.867 120.500 0.065 0.000 2.255 53 R HA 0.700 5.040 4.340 -0.000 0.000 0.326 53 R C -0.825 175.497 176.300 0.036 0.000 0.986 53 R CA -0.818 55.308 56.100 0.043 0.000 0.847 53 R CB 1.332 31.653 30.300 0.036 0.000 1.111 53 R HN 0.553 nan 8.270 nan 0.000 0.452 54 R N 1.973 122.489 120.500 0.027 0.000 2.428 54 R HA 0.256 4.596 4.340 -0.000 0.000 0.294 54 R C -0.086 176.225 176.300 0.018 0.000 1.000 54 R CA -0.753 55.364 56.100 0.027 0.000 0.960 54 R CB 0.934 31.248 30.300 0.023 0.000 1.076 54 R HN 0.672 nan 8.270 nan 0.000 0.475 55 N N 1.224 119.936 118.700 0.020 0.000 2.776 55 N HA 0.027 4.767 4.740 -0.000 0.000 0.215 55 N C 0.220 175.749 175.510 0.031 0.000 1.347 55 N CA 0.760 53.816 53.050 0.011 0.000 1.323 55 N CB 0.323 38.798 38.487 -0.020 0.000 1.547 55 N HN 0.890 nan 8.380 nan 0.000 0.582 56 G N 1.770 110.605 108.800 0.059 0.000 2.660 56 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.321 56 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.321 56 G C 0.503 175.486 174.900 0.138 0.000 1.246 56 G CA 0.456 45.615 45.100 0.098 0.000 1.000 56 G HN 0.457 nan 8.290 nan 0.000 0.550 57 F N 3.337 123.246 119.950 -0.067 0.000 2.460 57 F HA 0.059 4.586 4.527 -0.000 0.000 0.292 57 F C 2.212 177.886 175.800 -0.210 0.000 1.280 57 F CA 1.206 59.086 58.000 -0.200 0.000 1.306 57 F CB 0.057 38.960 39.000 -0.161 0.000 1.316 57 F HN 1.025 nan 8.300 nan 0.000 0.523 58 N N -0.118 117.958 118.700 -1.040 0.000 2.550 58 N HA -0.337 4.403 4.740 -0.000 0.000 0.243 58 N C 0.083 175.402 175.510 -0.318 0.000 1.238 58 N CA 0.437 53.000 53.050 -0.811 0.000 0.756 58 N CB -2.118 35.889 38.487 -0.800 0.000 1.165 58 N HN 0.593 nan 8.380 nan 0.000 0.570 59 T N 0.322 114.789 114.554 -0.145 0.000 2.926 59 T HA 0.314 4.664 4.350 -0.000 0.000 0.307 59 T C 0.516 175.224 174.700 0.013 0.000 1.059 59 T CA 0.748 62.835 62.100 -0.021 0.000 1.122 59 T CB 1.266 70.175 68.868 0.068 0.000 0.972 59 T HN 0.427 nan 8.240 nan 0.000 0.545 60 T N 1.407 115.970 114.554 0.016 0.000 2.887 60 T HA 0.793 5.143 4.350 -0.000 0.000 0.292 60 T C -0.870 173.892 174.700 0.104 0.000 1.087 60 T CA -0.985 61.103 62.100 -0.021 0.000 1.009 60 T CB 1.470 70.270 68.868 -0.112 0.000 1.203 60 T HN 0.799 nan 8.240 nan 0.000 0.518 61 F N -1.657 118.370 119.950 0.128 0.000 2.626 61 F HA 0.833 5.360 4.527 -0.000 0.000 0.311 61 F C -0.981 174.876 175.800 0.095 0.000 1.088 61 F CA -1.111 56.969 58.000 0.134 0.000 0.949 61 F CB 1.273 40.426 39.000 0.255 0.000 1.322 61 F HN 0.662 nan 8.300 nan 0.000 0.461 62 T N 1.898 116.651 114.554 0.332 0.000 2.863 62 T HA 0.691 5.041 4.350 -0.000 0.000 0.285 62 T C -1.042 173.809 174.700 0.252 0.000 1.009 62 T CA -0.685 61.502 62.100 0.144 0.000 0.989 62 T CB 1.908 70.790 68.868 0.023 0.000 1.004 62 T HN 0.600 nan 8.240 nan 0.000 0.455 63 V N 2.866 122.915 119.914 0.224 0.000 2.555 63 V HA 0.632 4.752 4.120 -0.000 0.000 0.302 63 V C -0.043 176.229 176.094 0.296 0.000 1.038 63 V CA -0.972 61.529 62.300 0.336 0.000 0.887 63 V CB 1.804 33.996 31.823 0.614 0.000 0.991 63 V HN 0.761 nan 8.190 nan 0.000 0.434 64 R N 3.412 124.014 120.500 0.171 0.000 2.480 64 R HA 0.729 5.069 4.340 -0.000 0.000 0.306 64 R C -0.964 175.341 176.300 0.007 0.000 0.958 64 R CA -0.624 55.534 56.100 0.096 0.000 0.861 64 R CB 1.446 31.761 30.300 0.025 0.000 1.171 64 R HN 0.682 nan 8.270 nan 0.000 0.445 65 K N 2.416 122.790 120.400 -0.043 0.000 2.480 65 K HA 0.428 4.748 4.320 -0.000 0.000 0.258 65 K C -1.769 174.765 176.600 -0.110 0.000 0.990 65 K CA -0.724 55.474 56.287 -0.148 0.000 0.857 65 K CB 2.247 34.538 32.500 -0.350 0.000 1.384 65 K HN 0.291 nan 8.250 nan 0.000 0.446 66 V N 2.141 121.979 119.914 -0.125 0.000 2.294 66 V HA 0.400 4.520 4.120 -0.000 0.000 0.272 66 V C -0.555 175.444 176.094 -0.157 0.000 1.027 66 V CA -0.685 61.556 62.300 -0.098 0.000 0.823 66 V CB 0.934 32.711 31.823 -0.076 0.000 1.030 66 V HN 0.681 nan 8.190 nan 0.000 0.457 67 S N 4.570 120.184 115.700 -0.144 0.000 2.423 67 S HA 0.661 5.131 4.470 -0.000 0.000 0.317 67 S C -0.344 174.162 174.600 -0.156 0.000 1.065 67 S CA -0.168 57.875 58.200 -0.261 0.000 1.111 67 S CB -0.221 62.880 63.200 -0.165 0.000 0.968 67 S HN 0.618 nan 8.310 nan 0.000 0.474 68 Y N 1.365 121.652 120.300 -0.022 0.000 2.910 68 Y HA -0.363 4.187 4.550 -0.000 0.000 0.465 68 Y C 1.880 177.775 175.900 -0.009 0.000 1.206 68 Y CA 1.110 59.202 58.100 -0.012 0.000 2.474 68 Y CB -1.665 36.791 38.460 -0.006 0.000 1.242 68 Y HN 0.582 nan 8.280 nan 0.000 0.634 69 G N 0.292 109.213 108.800 0.201 0.000 2.459 69 G HA2 0.038 3.998 3.960 -0.000 0.000 0.217 69 G HA3 0.038 3.998 3.960 -0.000 0.000 0.217 69 G C 0.381 175.320 174.900 0.066 0.000 1.183 69 G CA 1.680 46.839 45.100 0.098 0.000 0.776 69 G HN 0.602 nan 8.290 nan 0.000 0.552 70 V N 0.405 120.366 119.914 0.078 0.000 3.003 70 V HA 0.600 4.720 4.120 -0.000 0.000 0.305 70 V C 0.944 177.058 176.094 0.033 0.000 1.078 70 V CA -0.418 61.915 62.300 0.055 0.000 1.083 70 V CB 1.049 32.912 31.823 0.066 0.000 1.039 70 V HN 0.306 nan 8.190 nan 0.000 0.481 71 G N 0.815 109.632 108.800 0.028 0.000 2.388 71 G HA2 0.622 4.582 3.960 -0.000 0.000 0.330 71 G HA3 0.622 4.582 3.960 -0.000 0.000 0.330 71 G C -1.063 173.863 174.900 0.042 0.000 1.142 71 G CA -0.427 44.684 45.100 0.017 0.000 0.908 71 G HN 0.628 nan 8.290 nan 0.000 0.473 72 V N 1.168 121.116 119.914 0.057 0.000 3.040 72 V HA 0.613 4.733 4.120 -0.000 0.000 0.312 72 V C -0.455 175.743 176.094 0.173 0.000 1.115 72 V CA -0.911 61.462 62.300 0.122 0.000 0.998 72 V CB 2.244 34.181 31.823 0.191 0.000 1.042 72 V HN 0.832 nan 8.190 nan 0.000 0.433 73 E N 1.856 122.147 120.200 0.152 0.000 2.292 73 E HA 0.612 4.962 4.350 -0.000 0.000 0.272 73 E C -1.266 175.310 176.600 -0.040 0.000 0.881 73 E CA -0.953 55.513 56.400 0.109 0.000 0.754 73 E CB 2.648 32.376 29.700 0.046 0.000 1.201 73 E HN 0.346 nan 8.360 nan 0.000 0.425 74 R N 2.271 122.641 120.500 -0.217 0.000 2.670 74 R HA 0.566 4.906 4.340 -0.000 0.000 0.289 74 R C -0.948 174.846 176.300 -0.843 0.000 0.965 74 R CA -0.713 54.955 56.100 -0.720 0.000 0.899 74 R CB 1.393 30.830 30.300 -1.440 0.000 1.173 74 R HN 0.569 nan 8.270 nan 0.000 0.456 75 I N 3.859 123.935 120.570 -0.823 0.000 2.362 75 I HA 0.392 4.562 4.170 -0.000 0.000 0.289 75 I C -0.589 175.085 176.117 -0.738 0.000 0.994 75 I CA -0.532 60.391 61.300 -0.629 0.000 1.158 75 I CB 1.101 38.915 38.000 -0.309 0.000 1.315 75 I HN 0.322 nan 8.210 nan 0.000 0.451 76 F N 6.403 126.090 119.950 -0.437 0.000 2.467 76 F HA 0.382 4.909 4.527 -0.000 0.000 0.336 76 F C -1.706 173.773 175.800 -0.534 0.000 1.123 76 F CA -1.894 55.798 58.000 -0.513 0.000 0.964 76 F CB 1.616 40.196 39.000 -0.700 0.000 1.136 76 F HN 0.274 nan 8.300 nan 0.000 0.447 77 P HA -0.150 nan 4.420 nan 0.000 0.223 77 P C 0.925 178.286 177.300 0.101 0.000 1.144 77 P CA 1.194 64.256 63.100 -0.064 0.000 0.783 77 P CB 0.207 31.871 31.700 -0.060 0.000 0.771 78 L N -4.637 116.673 121.223 0.144 0.000 5.044 78 L HA -0.223 4.117 4.340 -0.000 0.000 0.412 78 L C -0.971 176.171 176.870 0.454 0.000 0.971 78 L CA 1.362 56.460 54.840 0.431 0.000 1.411 78 L CB -1.959 40.452 42.059 0.587 0.000 1.884 78 L HN 0.171 nan 8.230 nan 0.000 0.631 79 H N -2.250 116.905 119.070 0.143 0.000 3.016 79 H HA 0.724 5.280 4.556 -0.000 0.000 0.362 79 H C 0.736 176.122 175.328 0.097 0.000 1.233 79 H CA 0.092 56.244 56.048 0.172 0.000 1.124 79 H CB 1.534 31.493 29.762 0.329 0.000 1.850 79 H HN 0.106 nan 8.280 nan 0.000 0.549 80 S N 0.550 116.374 115.700 0.206 0.000 3.467 80 S HA -0.177 4.293 4.470 -0.000 0.000 0.248 80 S C -1.490 173.125 174.600 0.025 0.000 1.578 80 S CA 1.437 59.703 58.200 0.111 0.000 3.513 80 S CB -1.941 61.328 63.200 0.114 0.000 0.732 80 S HN 0.672 nan 8.310 nan 0.000 0.470 81 P HA 0.440 nan 4.420 nan 0.000 0.263 81 P C -0.974 176.452 177.300 0.210 0.000 1.448 81 P CA -0.003 63.048 63.100 -0.081 0.000 0.983 81 P CB 0.004 31.404 31.700 -0.499 0.000 1.481 82 L N 0.448 121.766 121.223 0.158 0.000 2.270 82 L HA 0.285 4.625 4.340 -0.000 0.000 0.286 82 L C 1.641 178.557 176.870 0.076 0.000 1.059 82 L CA -0.281 54.657 54.840 0.163 0.000 0.839 82 L CB -0.411 41.695 42.059 0.079 0.000 1.221 82 L HN -0.054 nan 8.230 nan 0.000 0.431 83 I N 0.401 121.009 120.570 0.064 0.000 2.055 83 I HA -0.087 4.083 4.170 -0.000 0.000 0.228 83 I C 0.921 177.040 176.117 0.003 0.000 1.050 83 I CA 0.530 61.848 61.300 0.029 0.000 1.326 83 I CB -0.289 37.724 38.000 0.023 0.000 1.077 83 I HN 0.514 nan 8.210 nan 0.000 0.392 84 Q N 0.824 120.615 119.800 -0.015 0.000 2.407 84 Q HA 0.286 4.626 4.340 -0.000 0.000 0.214 84 Q C -0.083 175.889 176.000 -0.047 0.000 1.043 84 Q CA -0.332 55.453 55.803 -0.030 0.000 0.983 84 Q CB 0.669 29.384 28.738 -0.038 0.000 1.211 84 Q HN 0.303 nan 8.270 nan 0.000 0.564 85 K N 0.920 121.281 120.400 -0.065 0.000 3.118 85 K HA 0.220 4.540 4.320 -0.000 0.000 0.157 85 K C -1.090 175.423 176.600 -0.146 0.000 1.043 85 K CA -0.048 56.176 56.287 -0.105 0.000 1.073 85 K CB 0.515 32.974 32.500 -0.068 0.000 0.685 85 K HN 0.748 nan 8.250 nan 0.000 0.390 86 I N 2.133 122.636 120.570 -0.112 0.000 2.696 86 I HA 0.027 4.197 4.170 -0.000 0.000 0.284 86 I C -0.457 175.571 176.117 -0.148 0.000 1.129 86 I CA 0.226 61.460 61.300 -0.110 0.000 1.410 86 I CB 0.611 38.568 38.000 -0.071 0.000 1.399 86 I HN 0.238 nan 8.210 nan 0.000 0.579 87 D N 6.404 126.717 120.400 -0.146 0.000 2.342 87 D HA 0.329 4.969 4.640 -0.000 0.000 0.243 87 D C 0.494 176.736 176.300 -0.097 0.000 1.019 87 D CA -0.676 53.229 54.000 -0.159 0.000 0.864 87 D CB 1.503 42.181 40.800 -0.203 0.000 1.315 87 D HN 0.195 nan 8.370 nan 0.000 0.468 88 I N 0.882 121.399 120.570 -0.088 0.000 2.951 88 I HA -0.060 4.110 4.170 -0.000 0.000 0.203 88 I C 1.337 177.425 176.117 -0.048 0.000 1.047 88 I CA 0.296 61.559 61.300 -0.063 0.000 1.399 88 I CB -1.082 36.882 38.000 -0.061 0.000 1.246 88 I HN 0.546 nan 8.210 nan 0.000 0.411 89 V N 0.880 120.769 119.914 -0.041 0.000 2.162 89 V HA 0.261 4.381 4.120 -0.000 0.000 0.255 89 V C 0.563 176.646 176.094 -0.018 0.000 1.304 89 V CA -0.556 61.727 62.300 -0.027 0.000 1.198 89 V CB -0.608 31.201 31.823 -0.024 0.000 1.333 89 V HN 0.576 nan 8.190 nan 0.000 0.493 90 Q N 3.445 123.236 119.800 -0.015 0.000 2.737 90 Q HA 0.112 4.452 4.340 -0.000 0.000 0.224 90 Q C 0.610 176.617 176.000 0.012 0.000 1.325 90 Q CA 0.640 56.446 55.803 0.005 0.000 0.868 90 Q CB -0.104 28.640 28.738 0.010 0.000 1.711 90 Q HN 0.904 nan 8.270 nan 0.000 0.540 91 R N -0.125 120.382 120.500 0.011 0.000 2.596 91 R HA 0.480 4.820 4.340 -0.000 0.000 0.106 91 R C 1.234 177.545 176.300 0.019 0.000 1.264 91 R CA -0.364 55.744 56.100 0.013 0.000 1.064 91 R CB -0.522 29.782 30.300 0.006 0.000 0.912 91 R HN 0.411 nan 8.270 nan 0.000 0.396 92 G N 1.034 109.843 108.800 0.016 0.000 3.163 92 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.227 92 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.227 92 G C 0.233 175.152 174.900 0.033 0.000 1.300 92 G CA 0.571 45.684 45.100 0.022 0.000 0.867 92 G HN 0.292 nan 8.290 nan 0.000 0.533 93 R N 0.330 120.849 120.500 0.032 0.000 3.146 93 R HA -0.060 4.280 4.340 -0.000 0.000 0.250 93 R C 0.577 176.907 176.300 0.050 0.000 0.912 93 R CA 1.258 57.379 56.100 0.034 0.000 0.633 93 R CB -1.996 28.322 30.300 0.029 0.000 1.180 93 R HN 1.999 nan 8.270 nan 0.000 0.464 94 A N 2.319 125.172 122.820 0.056 0.000 2.366 94 A HA 0.396 4.716 4.320 -0.000 0.000 0.272 94 A C 1.311 178.937 177.584 0.071 0.000 1.135 94 A CA -0.403 51.685 52.037 0.086 0.000 0.804 94 A CB 0.513 19.565 19.000 0.086 0.000 1.064 94 A HN 0.378 nan 8.150 nan 0.000 0.499 95 R N 1.250 121.796 120.500 0.077 0.000 2.161 95 R HA 0.015 4.355 4.340 -0.000 0.000 0.213 95 R C 0.998 177.326 176.300 0.047 0.000 1.055 95 R CA 0.790 56.916 56.100 0.044 0.000 0.996 95 R CB -0.170 30.142 30.300 0.019 0.000 0.901 95 R HN 0.766 nan 8.270 nan 0.000 0.456 96 R N -0.565 119.985 120.500 0.082 0.000 2.568 96 R HA 0.442 4.782 4.340 -0.000 0.000 0.206 96 R C 0.984 177.335 176.300 0.083 0.000 1.178 96 R CA 0.397 56.552 56.100 0.092 0.000 1.040 96 R CB 0.060 30.461 30.300 0.167 0.000 1.562 96 R HN 0.047 nan 8.270 nan 0.000 0.512 97 A N -0.277 122.597 122.820 0.089 0.000 2.189 97 A HA 0.192 4.512 4.320 -0.000 0.000 0.177 97 A C -0.214 177.389 177.584 0.031 0.000 1.745 97 A CA -0.044 52.025 52.037 0.052 0.000 1.284 97 A CB 0.564 19.591 19.000 0.045 0.000 1.508 97 A HN 0.286 nan 8.150 nan 0.000 0.440 98 K N 0.771 121.209 120.400 0.062 0.000 2.507 98 K HA 0.603 4.923 4.320 -0.000 0.000 0.253 98 K C -0.602 175.999 176.600 0.002 0.000 0.969 98 K CA -0.218 56.040 56.287 -0.049 0.000 0.908 98 K CB 1.177 33.784 32.500 0.178 0.000 1.127 98 K HN 0.104 nan 8.250 nan 0.000 0.437 99 L N 3.856 124.983 121.223 -0.159 0.000 2.715 99 L HA 0.159 4.499 4.340 -0.000 0.000 0.238 99 L C 0.419 177.128 176.870 -0.270 0.000 1.212 99 L CA 0.340 55.096 54.840 -0.139 0.000 1.017 99 L CB -1.146 40.738 42.059 -0.292 0.000 1.269 99 L HN 0.676 nan 8.230 nan 0.000 0.452 100 Y N -0.723 119.595 120.300 0.032 0.000 2.271 100 Y HA -0.375 4.175 4.550 -0.000 0.000 0.284 100 Y C 2.321 178.232 175.900 0.018 0.000 1.189 100 Y CA 1.765 59.875 58.100 0.017 0.000 1.229 100 Y CB -1.133 37.370 38.460 0.071 0.000 0.973 100 Y HN 0.426 nan 8.280 nan 0.000 0.537 101 F N 0.511 120.563 119.950 0.168 0.000 2.161 101 F HA -0.222 4.305 4.527 -0.000 0.000 0.300 101 F C 2.099 177.941 175.800 0.070 0.000 1.089 101 F CA 0.903 58.965 58.000 0.103 0.000 1.282 101 F CB -1.650 37.395 39.000 0.074 0.000 1.010 101 F HN 0.144 nan 8.300 nan 0.000 0.485 102 I N 0.126 120.365 120.570 -0.552 0.000 2.623 102 I HA -0.227 3.943 4.170 -0.000 0.000 0.261 102 I C 2.156 178.218 176.117 -0.092 0.000 1.204 102 I CA 1.219 62.327 61.300 -0.320 0.000 1.444 102 I CB -0.626 37.123 38.000 -0.419 0.000 1.094 102 I HN 0.127 nan 8.210 nan 0.000 0.451 103 R N 1.350 121.828 120.500 -0.035 0.000 2.159 103 R HA -0.094 4.246 4.340 -0.000 0.000 0.237 103 R C 1.751 178.072 176.300 0.035 0.000 1.131 103 R CA 1.718 57.828 56.100 0.018 0.000 0.982 103 R CB -0.523 29.815 30.300 0.063 0.000 0.868 103 R HN 0.601 nan 8.270 nan 0.000 0.453 104 N N -0.082 118.655 118.700 0.061 0.000 2.432 104 N HA 0.038 4.778 4.740 -0.000 0.000 0.174 104 N C 1.757 177.304 175.510 0.061 0.000 1.037 104 N CA 0.582 53.672 53.050 0.067 0.000 0.892 104 N CB 0.276 38.817 38.487 0.091 0.000 1.049 104 N HN 0.161 nan 8.380 nan 0.000 0.442 105 L N 1.585 122.850 121.223 0.070 0.000 2.023 105 L HA -0.032 4.308 4.340 -0.000 0.000 0.205 105 L C 0.638 177.526 176.870 0.030 0.000 1.073 105 L CA 0.502 55.380 54.840 0.063 0.000 0.745 105 L CB -0.847 41.266 42.059 0.090 0.000 0.900 105 L HN 0.091 nan 8.230 nan 0.000 0.435 106 S N 1.238 116.943 115.700 0.008 0.000 3.315 106 S HA -0.175 4.295 4.470 -0.000 0.000 0.294 106 S C -0.321 174.279 174.600 -0.001 0.000 0.856 106 S CA 0.688 58.885 58.200 -0.006 0.000 1.370 106 S CB -1.555 61.643 63.200 -0.003 0.000 1.080 106 S HN 0.782 nan 8.310 nan 0.000 0.483 107 D N 1.166 121.564 120.400 -0.003 0.000 5.224 107 D HA 0.057 4.697 4.640 -0.000 0.000 0.369 107 D C 0.673 176.973 176.300 0.001 0.000 1.833 107 D CA 0.030 54.030 54.000 -0.001 0.000 1.037 107 D CB -0.600 40.205 40.800 0.008 0.000 1.515 107 D HN 0.336 nan 8.370 nan 0.000 0.686 108 R N 0.648 121.153 120.500 0.007 0.000 2.075 108 R HA 0.077 4.417 4.340 -0.000 0.000 0.226 108 R C 1.812 178.124 176.300 0.019 0.000 1.114 108 R CA 1.662 57.767 56.100 0.009 0.000 0.972 108 R CB -0.174 30.132 30.300 0.009 0.000 0.869 108 R HN 0.460 nan 8.270 nan 0.000 0.437 109 E N 0.809 121.026 120.200 0.028 0.000 2.169 109 E HA -0.252 4.098 4.350 -0.000 0.000 0.202 109 E C 1.898 178.532 176.600 0.057 0.000 1.016 109 E CA 1.607 58.035 56.400 0.047 0.000 0.817 109 E CB -0.204 29.531 29.700 0.059 0.000 0.736 109 E HN 0.382 nan 8.360 nan 0.000 0.462 110 I N 1.083 121.675 120.570 0.036 0.000 2.127 110 I HA -0.275 3.895 4.170 -0.000 0.000 0.241 110 I C 2.357 178.488 176.117 0.024 0.000 1.075 110 I CA 1.578 62.890 61.300 0.021 0.000 1.334 110 I CB -1.255 36.735 38.000 -0.016 0.000 1.040 110 I HN 0.110 nan 8.210 nan 0.000 0.405 111 R N 1.086 121.594 120.500 0.014 0.000 2.097 111 R HA -0.193 4.147 4.340 -0.000 0.000 0.236 111 R C 2.363 178.677 176.300 0.023 0.000 1.135 111 R CA 2.055 58.162 56.100 0.011 0.000 0.934 111 R CB -0.576 29.727 30.300 0.005 0.000 0.846 111 R HN 0.500 nan 8.270 nan 0.000 0.431 112 R N 0.500 121.017 120.500 0.028 0.000 2.341 112 R HA -0.020 4.320 4.340 -0.000 0.000 0.213 112 R C 1.352 177.680 176.300 0.046 0.000 1.082 112 R CA 1.062 57.181 56.100 0.031 0.000 1.017 112 R CB 0.049 30.366 30.300 0.028 0.000 0.860 112 R HN 0.018 nan 8.270 nan 0.000 0.473 113 K N 0.621 121.061 120.400 0.067 0.000 2.313 113 K HA 0.233 4.553 4.320 -0.000 0.000 0.197 113 K C 0.651 177.310 176.600 0.099 0.000 1.061 113 K CA 0.421 56.770 56.287 0.104 0.000 0.980 113 K CB 0.586 33.198 32.500 0.187 0.000 0.888 113 K HN 0.196 nan 8.250 nan 0.000 0.502 114 L N 3.068 124.331 121.223 0.066 0.000 2.719 114 L HA 0.218 4.558 4.340 -0.000 0.000 0.236 114 L C 0.676 177.563 176.870 0.029 0.000 1.221 114 L CA -0.474 54.394 54.840 0.047 0.000 1.048 114 L CB 0.481 42.553 42.059 0.022 0.000 1.364 114 L HN -0.055 nan 8.230 nan 0.000 0.447 115 R N 1.619 122.137 120.500 0.031 0.000 0.855 115 R HA 0.244 4.584 4.340 -0.000 0.000 0.046 115 R C 0.429 176.738 176.300 0.014 0.000 0.423 115 R CA 0.375 56.487 56.100 0.020 0.000 2.157 115 R CB -0.223 30.089 30.300 0.020 0.000 0.469 115 R HN 0.411 nan 8.270 nan 0.000 0.801 116 A N 0.775 123.602 122.820 0.013 0.000 2.359 116 A HA 0.208 4.528 4.320 -0.000 0.000 0.303 116 A C -0.987 176.604 177.584 0.011 0.000 1.066 116 A CA -0.604 51.438 52.037 0.009 0.000 0.730 116 A CB 1.185 20.188 19.000 0.005 0.000 1.211 116 A HN 0.414 nan 8.150 nan 0.000 0.439 117 D N 2.579 122.987 120.400 0.012 0.000 2.608 117 D HA 0.094 4.734 4.640 -0.000 0.000 0.224 117 D C 1.424 177.730 176.300 0.010 0.000 1.123 117 D CA 0.011 54.019 54.000 0.013 0.000 1.030 117 D CB 0.058 40.868 40.800 0.016 0.000 1.093 117 D HN 0.591 nan 8.370 nan 0.000 0.497 118 R N 1.543 122.048 120.500 0.008 0.000 2.136 118 R HA -0.256 4.084 4.340 -0.000 0.000 0.242 118 R C 2.004 178.308 176.300 0.006 0.000 1.131 118 R CA 1.708 57.811 56.100 0.006 0.000 0.937 118 R CB -0.147 30.156 30.300 0.005 0.000 0.863 118 R HN 0.295 nan 8.270 nan 0.000 0.435 119 K N 0.748 121.152 120.400 0.007 0.000 2.049 119 K HA -0.245 4.075 4.320 -0.000 0.000 0.219 119 K C 2.166 178.771 176.600 0.008 0.000 1.056 119 K CA 2.030 58.321 56.287 0.007 0.000 0.946 119 K CB -0.095 32.409 32.500 0.008 0.000 0.723 119 K HN 0.131 nan 8.250 nan 0.000 0.453 120 R N 0.103 120.609 120.500 0.010 0.000 2.120 120 R HA -0.083 4.257 4.340 -0.000 0.000 0.234 120 R C 2.352 178.658 176.300 0.010 0.000 1.123 120 R CA 1.709 57.816 56.100 0.012 0.000 0.975 120 R CB -0.319 29.991 30.300 0.017 0.000 0.866 120 R HN 0.395 nan 8.270 nan 0.000 0.446 121 I N 0.380 120.954 120.570 0.008 0.000 2.193 121 I HA -0.183 3.987 4.170 -0.000 0.000 0.240 121 I C 1.483 177.601 176.117 0.003 0.000 1.084 121 I CA 1.059 62.362 61.300 0.004 0.000 1.365 121 I CB -0.524 37.477 38.000 0.002 0.000 1.064 121 I HN -0.055 nan 8.210 nan 0.000 0.410 122 D N 1.409 121.811 120.400 0.003 0.000 2.149 122 D HA -0.244 4.396 4.640 -0.000 0.000 0.194 122 D C 2.293 178.595 176.300 0.003 0.000 1.001 122 D CA 1.654 55.655 54.000 0.003 0.000 0.849 122 D CB -0.311 40.491 40.800 0.003 0.000 0.939 122 D HN 0.603 nan 8.370 nan 0.000 0.449 123 Q N -0.097 119.706 119.800 0.005 0.000 2.311 123 Q HA -0.056 4.284 4.340 -0.000 0.000 0.203 123 Q C 1.016 177.020 176.000 0.005 0.000 0.954 123 Q CA 0.808 56.615 55.803 0.005 0.000 0.885 123 Q CB 0.063 28.805 28.738 0.007 0.000 0.963 123 Q HN 0.211 nan 8.270 nan 0.000 0.471 124 D N 0.903 121.306 120.400 0.005 0.000 2.123 124 D HA -0.054 4.586 4.640 -0.000 0.000 0.200 124 D C 1.988 178.289 176.300 0.001 0.000 0.976 124 D CA 0.707 54.709 54.000 0.004 0.000 0.831 124 D CB 0.188 40.990 40.800 0.004 0.000 0.974 124 D HN 0.155 nan 8.370 nan 0.000 0.469 125 R N 0.917 121.417 120.500 -0.000 0.000 2.062 125 R HA 0.105 4.445 4.340 -0.000 0.000 0.226 125 R C 1.819 178.118 176.300 -0.001 0.000 1.125 125 R CA 0.567 56.666 56.100 -0.002 0.000 0.966 125 R CB -0.922 29.377 30.300 -0.002 0.000 0.861 125 R HN 0.013 nan 8.270 nan 0.000 0.433 126 A N 0.681 123.502 122.820 0.000 0.000 2.236 126 A HA 0.243 4.563 4.320 -0.000 0.000 0.214 126 A C 1.174 178.758 177.584 0.001 0.000 1.287 126 A CA 0.999 53.037 52.037 0.001 0.000 0.909 126 A CB -0.370 18.631 19.000 0.002 0.000 0.839 126 A HN 0.282 nan 8.150 nan 0.000 0.486 127 A N -0.349 122.472 122.820 0.001 0.000 2.609 127 A HA 0.424 4.744 4.320 -0.000 0.000 0.286 127 A C 1.170 178.755 177.584 0.001 0.000 1.138 127 A CA 0.519 52.557 52.037 0.002 0.000 0.960 127 A CB 0.136 19.138 19.000 0.004 0.000 1.208 127 A HN 0.409 nan 8.150 nan 0.000 0.541 128 E N -0.118 120.081 120.200 -0.001 0.000 2.208 128 E HA -0.092 4.258 4.350 -0.000 0.000 0.193 128 E C 0.972 177.571 176.600 -0.002 0.000 0.988 128 E CA 0.551 56.950 56.400 -0.002 0.000 0.828 128 E CB -0.623 29.075 29.700 -0.003 0.000 0.763 128 E HN 0.256 nan 8.360 nan 0.000 0.478 129 R N 1.282 121.782 120.500 -0.001 0.000 2.181 129 R HA -0.228 4.112 4.340 -0.000 0.000 0.216 129 R C -0.474 175.826 176.300 -0.001 0.000 0.717 129 R CA 0.660 56.759 56.100 -0.001 0.000 0.506 129 R CB -1.881 28.419 30.300 -0.000 0.000 1.447 129 R HN 0.378 nan 8.270 nan 0.000 0.546 130 A N 2.417 125.236 122.820 -0.002 0.000 2.965 130 A HA 0.617 4.937 4.320 -0.000 0.000 0.304 130 A C 0.613 178.196 177.584 -0.002 0.000 1.214 130 A CA 0.085 52.121 52.037 -0.002 0.000 0.977 130 A CB 0.070 19.068 19.000 -0.003 0.000 1.127 130 A HN 0.849 nan 8.150 nan 0.000 0.572 131 A N 0.931 123.750 122.820 -0.002 0.000 2.526 131 A HA 0.314 4.634 4.320 -0.000 0.000 0.267 131 A C 1.259 178.842 177.584 -0.002 0.000 1.095 131 A CA 0.272 52.308 52.037 -0.001 0.000 0.775 131 A CB -0.027 18.972 19.000 -0.001 0.000 1.036 131 A HN 0.633 nan 8.150 nan 0.000 0.510 132 K N 2.571 122.970 120.400 -0.002 0.000 2.015 132 K HA -0.201 4.119 4.320 -0.000 0.000 0.220 132 K C 0.451 177.050 176.600 -0.002 0.000 1.055 132 K CA 1.720 58.006 56.287 -0.002 0.000 0.951 132 K CB -0.724 31.775 32.500 -0.002 0.000 0.725 132 K HN 0.711 nan 8.250 nan 0.000 0.449 133 E N 1.277 121.476 120.200 -0.001 0.000 2.900 133 E HA -0.072 4.278 4.350 -0.000 0.000 0.259 133 E C -0.508 176.092 176.600 -0.001 0.000 0.918 133 E CA 0.595 56.994 56.400 -0.001 0.000 0.960 133 E CB 0.089 29.788 29.700 -0.001 0.000 0.908 133 E HN 0.139 nan 8.360 nan 0.000 0.511 134 E N 2.403 122.602 120.200 -0.001 0.000 2.173 134 E HA 0.479 4.829 4.350 -0.000 0.000 0.249 134 E C -0.746 175.853 176.600 -0.001 0.000 0.923 134 E CA -0.000 56.399 56.400 -0.001 0.000 0.754 134 E CB 0.037 29.736 29.700 -0.002 0.000 1.177 134 E HN 0.533 nan 8.360 nan 0.000 0.430 135 A N 4.142 126.961 122.820 -0.001 0.000 2.869 135 A HA -0.251 4.069 4.320 -0.000 0.000 0.280 135 A C 0.095 177.679 177.584 -0.001 0.000 1.458 135 A CA 1.328 53.365 52.037 -0.001 0.000 0.776 135 A CB -2.006 16.994 19.000 -0.001 0.000 1.028 135 A HN 0.550 nan 8.150 nan 0.000 0.547 136 Q N -0.837 118.962 119.800 -0.001 0.000 2.303 136 Q HA 0.701 5.041 4.340 -0.000 0.000 0.267 136 Q C -0.705 175.295 176.000 -0.001 0.000 1.011 136 Q CA -0.503 55.299 55.803 -0.001 0.000 0.740 136 Q CB 1.007 29.744 28.738 -0.001 0.000 1.250 136 Q HN 0.538 nan 8.270 nan 0.000 0.458 137 K N 1.896 122.296 120.400 -0.001 0.000 2.499 137 K HA 0.954 5.274 4.320 -0.000 0.000 0.277 137 K C -1.956 174.644 176.600 -0.000 0.000 1.025 137 K CA -0.343 55.944 56.287 -0.000 0.000 0.900 137 K CB 2.245 34.744 32.500 -0.000 0.000 1.494 137 K HN 0.675 nan 8.250 nan 0.000 0.442 138 A N 0.000 122.820 122.820 -0.000 0.000 2.254 138 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 138 A CA 0.000 nan 52.037 nan 0.000 0.836 138 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 138 A HN 0.000 nan 8.150 nan 0.000 0.486