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 1ibl_1_M DATA FIRST_RESID 2 DATA SEQUENCE ARIAGVEIPR NKRVDVALTY IYGIGKARAK EALEKTGINP ATRVKDLTEA DATA SEQUENCE EVVRLREYVE NTWKLEGELR AEVAANIKRL MDIGCYRGLR HRRGLPVRGQ DATA SEQUENCE RTRTNARTRK GPRKTVAG 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.596 177.584 0.019 0.000 1.274 2 A CA 0.000 52.043 52.037 0.011 0.000 0.836 2 A CB 0.000 19.008 19.000 0.013 0.000 0.831 3 R N 0.789 121.299 120.500 0.017 0.000 2.440 3 R HA -0.201 4.139 4.340 -0.000 0.000 0.212 3 R C 0.636 176.955 176.300 0.032 0.000 0.722 3 R CA 1.050 57.163 56.100 0.023 0.000 0.482 3 R CB -1.941 28.369 30.300 0.017 0.000 1.257 3 R HN 0.768 nan 8.270 nan 0.000 0.529 4 I N 0.335 120.930 120.570 0.042 0.000 4.097 4 I HA -0.067 4.103 4.170 -0.000 0.000 0.198 4 I C 1.609 177.758 176.117 0.054 0.000 1.006 4 I CA 0.690 62.021 61.300 0.051 0.000 1.446 4 I CB -0.543 37.497 38.000 0.067 0.000 1.316 4 I HN 0.386 nan 8.210 nan 0.000 0.425 5 A N 0.675 123.537 122.820 0.071 0.000 2.482 5 A HA 0.198 4.518 4.320 -0.000 0.000 0.249 5 A C 0.862 178.483 177.584 0.062 0.000 1.114 5 A CA 0.267 52.348 52.037 0.074 0.000 0.797 5 A CB -0.882 18.177 19.000 0.099 0.000 1.067 5 A HN 0.712 nan 8.150 nan 0.000 0.514 6 G N -0.523 108.313 108.800 0.060 0.000 2.578 6 G HA2 0.366 4.326 3.960 -0.000 0.000 0.287 6 G HA3 0.366 4.326 3.960 -0.000 0.000 0.287 6 G C 0.654 175.578 174.900 0.041 0.000 0.568 6 G CA 0.932 46.059 45.100 0.046 0.000 1.150 6 G HN 2.437 nan 8.290 nan 0.000 0.251 7 V N -1.143 118.791 119.914 0.032 0.000 5.482 7 V HA -0.230 3.890 4.120 -0.000 0.000 0.262 7 V C 0.555 176.669 176.094 0.034 0.000 0.664 7 V CA 1.522 63.838 62.300 0.027 0.000 0.609 7 V CB -1.886 29.947 31.823 0.018 0.000 0.306 7 V HN 0.733 nan 8.190 nan 0.000 0.731 8 E N 1.554 121.780 120.200 0.044 0.000 3.188 8 E HA 0.841 5.191 4.350 -0.000 0.000 0.262 8 E C 0.354 176.976 176.600 0.037 0.000 1.341 8 E CA -0.016 56.416 56.400 0.054 0.000 1.140 8 E CB 1.062 30.806 29.700 0.073 0.000 1.306 8 E HN 1.191 nan 8.360 nan 0.000 0.694 9 I N -2.172 118.418 120.570 0.034 0.000 2.523 9 I HA 0.120 4.290 4.170 -0.000 0.000 0.254 9 I C -2.731 173.363 176.117 -0.038 0.000 1.705 9 I CA -1.193 60.108 61.300 0.002 0.000 0.914 9 I CB 0.002 38.000 38.000 -0.003 0.000 1.615 9 I HN 0.091 nan 8.210 nan 0.000 0.458 10 P HA 0.717 nan 4.420 nan 0.000 0.294 10 P C -0.742 176.491 177.300 -0.112 0.000 1.294 10 P CA -0.252 62.771 63.100 -0.129 0.000 0.827 10 P CB 2.294 33.962 31.700 -0.053 0.000 0.992 11 R N 2.259 122.662 120.500 -0.160 0.000 2.664 11 R HA 0.266 4.606 4.340 -0.000 0.000 0.266 11 R C 0.148 176.388 176.300 -0.100 0.000 1.046 11 R CA -0.456 55.585 56.100 -0.099 0.000 0.885 11 R CB 0.816 31.075 30.300 -0.068 0.000 1.254 11 R HN 0.465 nan 8.270 nan 0.000 0.465 12 N N 0.188 118.852 118.700 -0.060 0.000 2.967 12 N HA -0.154 4.586 4.740 -0.000 0.000 0.218 12 N C -1.179 174.307 175.510 -0.040 0.000 0.870 12 N CA 1.683 54.706 53.050 -0.046 0.000 1.030 12 N CB -0.169 38.289 38.487 -0.049 0.000 1.027 12 N HN 0.564 nan 8.380 nan 0.000 0.603 13 K N 1.131 121.499 120.400 -0.054 0.000 2.258 13 K HA 0.388 4.708 4.320 -0.000 0.000 0.236 13 K C 0.255 176.851 176.600 -0.006 0.000 1.008 13 K CA -0.619 55.652 56.287 -0.027 0.000 0.869 13 K CB 1.105 33.583 32.500 -0.037 0.000 1.171 13 K HN 0.121 nan 8.250 nan 0.000 0.447 14 R N 0.227 120.737 120.500 0.016 0.000 2.758 14 R HA -0.049 4.291 4.340 -0.000 0.000 0.263 14 R C 1.525 177.846 176.300 0.034 0.000 1.010 14 R CA -0.217 55.899 56.100 0.026 0.000 1.114 14 R CB 0.088 30.408 30.300 0.034 0.000 0.985 14 R HN 0.297 nan 8.270 nan 0.000 0.439 15 V N 2.060 121.996 119.914 0.036 0.000 2.295 15 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 15 V C 1.942 178.078 176.094 0.070 0.000 1.049 15 V CA 2.212 64.541 62.300 0.048 0.000 1.024 15 V CB -0.696 31.156 31.823 0.048 0.000 0.648 15 V HN 0.895 nan 8.190 nan 0.000 0.447 16 D N 0.767 121.207 120.400 0.068 0.000 2.084 16 D HA -0.167 4.473 4.640 -0.000 0.000 0.194 16 D C 2.089 178.442 176.300 0.088 0.000 0.990 16 D CA 1.590 55.635 54.000 0.075 0.000 0.826 16 D CB -1.001 39.836 40.800 0.061 0.000 0.971 16 D HN 0.310 nan 8.370 nan 0.000 0.453 17 V N 1.264 121.233 119.914 0.091 0.000 2.343 17 V HA -0.202 3.918 4.120 -0.000 0.000 0.247 17 V C 2.811 179.046 176.094 0.234 0.000 1.051 17 V CA 1.943 64.322 62.300 0.132 0.000 1.036 17 V CB -0.887 31.008 31.823 0.120 0.000 0.654 17 V HN 0.424 nan 8.190 nan 0.000 0.451 18 A N -0.565 122.353 122.820 0.163 0.000 1.873 18 A HA -0.151 4.169 4.320 -0.000 0.000 0.215 18 A C 2.190 179.910 177.584 0.226 0.000 1.186 18 A CA 1.643 53.761 52.037 0.136 0.000 0.616 18 A CB -0.573 18.427 19.000 -0.000 0.000 0.823 18 A HN 0.482 nan 8.150 nan 0.000 0.442 19 L N -0.466 120.851 121.223 0.156 0.000 2.129 19 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 19 L C 2.765 179.731 176.870 0.160 0.000 1.087 19 L CA 1.758 56.684 54.840 0.144 0.000 0.757 19 L CB -0.886 41.244 42.059 0.120 0.000 0.896 19 L HN 0.393 nan 8.230 nan 0.000 0.434 20 T N -1.042 113.611 114.554 0.164 0.000 2.620 20 T HA -0.292 4.058 4.350 -0.000 0.000 0.267 20 T C 1.496 176.217 174.700 0.034 0.000 1.044 20 T CA 1.938 64.073 62.100 0.058 0.000 1.161 20 T CB -0.504 68.356 68.868 -0.013 0.000 0.862 20 T HN 0.282 nan 8.240 nan 0.000 0.438 21 Y N 1.007 121.319 120.300 0.019 0.000 2.617 21 Y HA 0.025 4.575 4.550 -0.000 0.000 0.284 21 Y C 1.085 177.015 175.900 0.049 0.000 1.162 21 Y CA -0.200 57.919 58.100 0.032 0.000 1.399 21 Y CB -1.203 37.273 38.460 0.028 0.000 0.962 21 Y HN 0.312 nan 8.280 nan 0.000 0.576 22 I N -0.725 119.942 120.570 0.163 0.000 2.519 22 I HA -0.080 4.090 4.170 -0.000 0.000 0.287 22 I C 1.401 177.589 176.117 0.119 0.000 1.047 22 I CA -0.547 60.834 61.300 0.135 0.000 1.381 22 I CB 0.445 38.510 38.000 0.108 0.000 1.417 22 I HN -0.009 nan 8.210 nan 0.000 0.540 23 Y N 5.322 125.623 120.300 0.003 0.000 2.043 23 Y HA -0.217 4.333 4.550 -0.000 0.000 0.208 23 Y C 2.112 177.977 175.900 -0.057 0.000 0.977 23 Y CA 1.602 59.686 58.100 -0.025 0.000 0.958 23 Y CB -0.957 37.494 38.460 -0.015 0.000 0.921 23 Y HN 0.604 nan 8.280 nan 0.000 0.542 24 G N 1.026 109.561 108.800 -0.441 0.000 3.270 24 G HA2 0.117 4.077 3.960 -0.000 0.000 0.207 24 G HA3 0.117 4.077 3.960 -0.000 0.000 0.207 24 G C -0.071 174.596 174.900 -0.389 0.000 1.249 24 G CA 0.329 45.113 45.100 -0.528 0.000 1.214 24 G HN 0.261 nan 8.290 nan 0.000 0.502 25 I N -1.087 119.309 120.570 -0.289 0.000 2.892 25 I HA 0.754 4.924 4.170 -0.000 0.000 0.306 25 I C 0.274 176.264 176.117 -0.212 0.000 1.078 25 I CA -0.940 60.193 61.300 -0.279 0.000 1.032 25 I CB 2.690 40.607 38.000 -0.138 0.000 1.229 25 I HN 0.124 nan 8.210 nan 0.000 0.435 26 G N 2.328 111.007 108.800 -0.202 0.000 2.429 26 G HA2 0.226 4.186 3.960 -0.000 0.000 0.300 26 G HA3 0.226 4.186 3.960 -0.000 0.000 0.300 26 G C -0.212 174.621 174.900 -0.111 0.000 1.598 26 G CA -0.549 44.468 45.100 -0.139 0.000 0.863 26 G HN 0.439 nan 8.290 nan 0.000 0.614 27 K N -0.181 120.181 120.400 -0.063 0.000 2.928 27 K HA -0.421 3.899 4.320 -0.000 0.000 0.237 27 K C 2.643 179.224 176.600 -0.031 0.000 0.737 27 K CA 3.132 59.398 56.287 -0.036 0.000 1.119 27 K CB -1.528 30.949 32.500 -0.038 0.000 1.158 27 K HN 1.344 nan 8.250 nan 0.000 0.636 28 A N 0.749 123.534 122.820 -0.059 0.000 1.844 28 A HA -0.218 4.102 4.320 -0.000 0.000 0.214 28 A C 2.201 179.763 177.584 -0.037 0.000 1.217 28 A CA 2.592 54.600 52.037 -0.049 0.000 0.644 28 A CB -0.739 18.211 19.000 -0.083 0.000 0.850 28 A HN 0.516 nan 8.150 nan 0.000 0.456 29 R N -0.664 119.736 120.500 -0.167 0.000 2.154 29 R HA -0.214 4.126 4.340 -0.000 0.000 0.248 29 R C 2.338 178.680 176.300 0.071 0.000 1.155 29 R CA 1.281 57.232 56.100 -0.247 0.000 0.979 29 R CB -0.558 29.119 30.300 -1.039 0.000 0.869 29 R HN 0.594 nan 8.270 nan 0.000 0.452 30 A N 1.099 123.932 122.820 0.021 0.000 1.898 30 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 30 A C 2.057 179.726 177.584 0.142 0.000 1.181 30 A CA 1.394 53.493 52.037 0.103 0.000 0.620 30 A CB -0.306 18.725 19.000 0.053 0.000 0.819 30 A HN 0.227 nan 8.150 nan 0.000 0.442 31 K N -0.299 120.165 120.400 0.106 0.000 2.097 31 K HA -0.168 4.152 4.320 -0.000 0.000 0.205 31 K C 2.055 178.746 176.600 0.151 0.000 1.050 31 K CA 1.521 57.869 56.287 0.103 0.000 0.938 31 K CB -0.132 32.408 32.500 0.068 0.000 0.718 31 K HN 0.629 nan 8.250 nan 0.000 0.442 32 E N 0.036 120.365 120.200 0.216 0.000 2.031 32 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 32 E C 1.813 178.641 176.600 0.380 0.000 0.994 32 E CA 1.172 57.749 56.400 0.295 0.000 0.800 32 E CB -0.170 29.782 29.700 0.419 0.000 0.752 32 E HN 0.394 nan 8.360 nan 0.000 0.447 33 A N 1.369 124.510 122.820 0.535 0.000 1.859 33 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 33 A C 2.219 179.972 177.584 0.281 0.000 1.198 33 A CA 1.598 53.990 52.037 0.593 0.000 0.629 33 A CB -0.977 18.313 19.000 0.484 0.000 0.830 33 A HN 0.376 nan 8.150 nan 0.000 0.446 34 L N -0.981 120.359 121.223 0.195 0.000 2.549 34 L HA -0.142 4.198 4.340 -0.000 0.000 0.230 34 L C 2.391 179.294 176.870 0.055 0.000 1.162 34 L CA 1.105 56.008 54.840 0.105 0.000 0.834 34 L CB -0.406 41.707 42.059 0.090 0.000 0.947 34 L HN 0.469 nan 8.230 nan 0.000 0.452 35 E N 0.994 121.229 120.200 0.058 0.000 2.035 35 E HA -0.069 4.281 4.350 -0.000 0.000 0.191 35 E C 1.385 177.941 176.600 -0.073 0.000 0.966 35 E CA 0.949 57.354 56.400 0.010 0.000 0.823 35 E CB 0.114 29.837 29.700 0.039 0.000 0.791 35 E HN 0.118 nan 8.360 nan 0.000 0.459 36 K N -0.008 120.292 120.400 -0.166 0.000 2.773 36 K HA 0.029 4.349 4.320 -0.000 0.000 0.222 36 K C -0.045 176.309 176.600 -0.410 0.000 0.985 36 K CA 0.809 56.880 56.287 -0.360 0.000 1.126 36 K CB 0.013 32.118 32.500 -0.659 0.000 0.919 36 K HN 0.074 nan 8.250 nan 0.000 0.487 37 T N -1.088 113.340 114.554 -0.209 0.000 3.252 37 T HA 0.072 4.422 4.350 -0.000 0.000 0.295 37 T C 0.571 175.236 174.700 -0.059 0.000 0.897 37 T CA -0.059 61.962 62.100 -0.132 0.000 0.905 37 T CB 1.088 69.918 68.868 -0.064 0.000 1.202 37 T HN 0.371 nan 8.240 nan 0.000 0.592 38 G N 2.659 111.428 108.800 -0.052 0.000 2.332 38 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.277 38 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.277 38 G C -0.110 174.785 174.900 -0.008 0.000 0.884 38 G CA 0.325 45.410 45.100 -0.025 0.000 1.251 38 G HN 0.658 nan 8.290 nan 0.000 0.462 39 I N 0.226 120.800 120.570 0.006 0.000 2.410 39 I HA 0.149 4.319 4.170 -0.000 0.000 0.286 39 I C 0.707 176.836 176.117 0.021 0.000 1.009 39 I CA -0.811 60.498 61.300 0.015 0.000 1.111 39 I CB 1.537 39.553 38.000 0.026 0.000 1.262 39 I HN 0.352 nan 8.210 nan 0.000 0.443 40 N N 8.163 126.873 118.700 0.016 0.000 2.332 40 N HA -0.033 4.707 4.740 -0.000 0.000 0.274 40 N C -1.739 173.786 175.510 0.024 0.000 1.351 40 N CA -0.891 52.170 53.050 0.018 0.000 0.875 40 N CB 1.008 39.503 38.487 0.013 0.000 1.140 40 N HN 0.313 nan 8.380 nan 0.000 0.489 41 P HA -0.183 nan 4.420 nan 0.000 0.215 41 P C 0.902 178.221 177.300 0.032 0.000 1.157 41 P CA 1.359 64.482 63.100 0.037 0.000 0.874 41 P CB 0.078 31.802 31.700 0.040 0.000 0.790 42 A N -0.635 122.200 122.820 0.025 0.000 2.084 42 A HA -0.146 4.174 4.320 -0.000 0.000 0.221 42 A C 1.103 178.698 177.584 0.018 0.000 1.161 42 A CA 1.630 53.679 52.037 0.021 0.000 0.653 42 A CB -2.056 16.954 19.000 0.017 0.000 0.802 42 A HN 0.371 nan 8.150 nan 0.000 0.457 43 T N -1.123 113.442 114.554 0.018 0.000 2.934 43 T HA 0.349 4.699 4.350 -0.000 0.000 0.306 43 T C 0.160 174.868 174.700 0.013 0.000 1.042 43 T CA -0.573 61.535 62.100 0.014 0.000 1.145 43 T CB 0.487 69.364 68.868 0.014 0.000 0.982 43 T HN 0.268 nan 8.240 nan 0.000 0.544 44 R N 2.313 122.817 120.500 0.008 0.000 2.537 44 R HA 0.252 4.592 4.340 -0.000 0.000 0.280 44 R C 1.379 177.681 176.300 0.002 0.000 1.058 44 R CA -0.380 55.722 56.100 0.003 0.000 1.057 44 R CB -0.039 30.261 30.300 -0.001 0.000 0.973 44 R HN 0.624 nan 8.270 nan 0.000 0.438 45 V N 4.692 124.604 119.914 -0.002 0.000 2.380 45 V HA -0.340 3.780 4.120 -0.000 0.000 0.251 45 V C 1.809 177.901 176.094 -0.004 0.000 1.063 45 V CA 2.394 64.693 62.300 -0.002 0.000 1.055 45 V CB -0.623 31.192 31.823 -0.013 0.000 0.657 45 V HN 0.821 nan 8.190 nan 0.000 0.455 46 K N 0.039 120.433 120.400 -0.010 0.000 2.442 46 K HA -0.148 4.172 4.320 -0.000 0.000 0.198 46 K C 0.759 177.357 176.600 -0.003 0.000 1.044 46 K CA 1.641 57.923 56.287 -0.008 0.000 0.948 46 K CB -0.194 32.299 32.500 -0.012 0.000 0.762 46 K HN 0.399 nan 8.250 nan 0.000 0.472 47 D N 0.854 121.254 120.400 -0.000 0.000 2.402 47 D HA 0.139 4.779 4.640 -0.000 0.000 0.216 47 D C -0.059 176.244 176.300 0.005 0.000 1.128 47 D CA -0.063 53.938 54.000 0.002 0.000 0.833 47 D CB 0.320 41.122 40.800 0.003 0.000 0.971 47 D HN 0.171 nan 8.370 nan 0.000 0.503 48 L N 1.278 122.504 121.223 0.006 0.000 2.380 48 L HA 0.122 4.462 4.340 -0.000 0.000 0.273 48 L C 0.707 177.582 176.870 0.008 0.000 1.138 48 L CA 0.209 55.055 54.840 0.010 0.000 0.832 48 L CB 0.834 42.901 42.059 0.014 0.000 1.124 48 L HN -0.230 nan 8.230 nan 0.000 0.454 49 T N 2.248 116.807 114.554 0.009 0.000 2.853 49 T HA -0.032 4.318 4.350 -0.000 0.000 0.298 49 T C 1.096 175.801 174.700 0.008 0.000 0.978 49 T CA -0.198 61.906 62.100 0.007 0.000 1.152 49 T CB 1.065 69.937 68.868 0.006 0.000 0.914 49 T HN 0.583 nan 8.240 nan 0.000 0.539 50 E N 3.642 123.846 120.200 0.007 0.000 2.169 50 E HA -0.251 4.099 4.350 -0.000 0.000 0.202 50 E C 2.109 178.715 176.600 0.009 0.000 1.016 50 E CA 2.017 58.422 56.400 0.008 0.000 0.817 50 E CB -0.354 29.349 29.700 0.006 0.000 0.736 50 E HN 0.770 nan 8.360 nan 0.000 0.462 51 A N 0.461 123.286 122.820 0.007 0.000 1.877 51 A HA -0.218 4.102 4.320 -0.000 0.000 0.216 51 A C 2.065 179.654 177.584 0.010 0.000 1.186 51 A CA 1.752 53.792 52.037 0.007 0.000 0.620 51 A CB -0.609 18.392 19.000 0.003 0.000 0.822 51 A HN 0.389 nan 8.150 nan 0.000 0.443 52 E N -0.235 119.971 120.200 0.011 0.000 2.085 52 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 52 E C 2.006 178.621 176.600 0.025 0.000 0.994 52 E CA 1.362 57.771 56.400 0.015 0.000 0.801 52 E CB -0.403 29.306 29.700 0.016 0.000 0.743 52 E HN 0.403 nan 8.360 nan 0.000 0.453 53 V N 1.267 121.195 119.914 0.024 0.000 2.233 53 V HA -0.294 3.826 4.120 -0.000 0.000 0.247 53 V C 2.450 178.564 176.094 0.032 0.000 1.050 53 V CA 1.702 64.020 62.300 0.030 0.000 1.010 53 V CB -0.671 31.166 31.823 0.024 0.000 0.637 53 V HN 0.131 nan 8.190 nan 0.000 0.444 54 V N -0.120 119.809 119.914 0.024 0.000 2.236 54 V HA -0.418 3.702 4.120 -0.000 0.000 0.255 54 V C 2.547 178.659 176.094 0.029 0.000 1.068 54 V CA 2.728 65.041 62.300 0.022 0.000 1.044 54 V CB -0.901 30.930 31.823 0.014 0.000 0.653 54 V HN 0.477 nan 8.190 nan 0.000 0.448 55 R N -0.870 119.647 120.500 0.028 0.000 2.096 55 R HA -0.150 4.190 4.340 -0.000 0.000 0.229 55 R C 2.421 178.766 176.300 0.075 0.000 1.134 55 R CA 2.027 58.149 56.100 0.036 0.000 0.917 55 R CB -0.740 29.570 30.300 0.016 0.000 0.832 55 R HN 0.398 nan 8.270 nan 0.000 0.430 56 L N 0.664 121.935 121.223 0.080 0.000 2.026 56 L HA -0.391 3.949 4.340 -0.000 0.000 0.231 56 L C 2.830 179.764 176.870 0.107 0.000 1.095 56 L CA 2.008 56.917 54.840 0.116 0.000 0.810 56 L CB -0.436 41.677 42.059 0.090 0.000 0.909 56 L HN 0.324 nan 8.230 nan 0.000 0.444 57 R N -0.506 120.036 120.500 0.071 0.000 2.097 57 R HA -0.214 4.126 4.340 -0.000 0.000 0.236 57 R C 2.164 178.485 176.300 0.036 0.000 1.135 57 R CA 2.001 58.132 56.100 0.051 0.000 0.934 57 R CB -0.153 30.170 30.300 0.039 0.000 0.846 57 R HN 0.409 nan 8.270 nan 0.000 0.431 58 E N -0.168 120.057 120.200 0.040 0.000 2.085 58 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 58 E C 1.778 178.394 176.600 0.027 0.000 0.994 58 E CA 1.241 57.658 56.400 0.028 0.000 0.801 58 E CB -0.611 29.109 29.700 0.033 0.000 0.743 58 E HN 0.488 nan 8.360 nan 0.000 0.453 59 Y N 1.113 121.361 120.300 -0.086 0.000 2.352 59 Y HA -0.116 4.434 4.550 -0.000 0.000 0.292 59 Y C 2.071 177.817 175.900 -0.257 0.000 1.136 59 Y CA 0.634 58.637 58.100 -0.162 0.000 1.227 59 Y CB 0.022 38.397 38.460 -0.141 0.000 0.991 59 Y HN -0.190 nan 8.280 nan 0.000 0.545 60 V N -0.126 119.614 119.914 -0.289 0.000 2.492 60 V HA -0.137 3.983 4.120 -0.000 0.000 0.241 60 V C 2.083 178.096 176.094 -0.134 0.000 1.041 60 V CA 1.647 63.778 62.300 -0.282 0.000 1.057 60 V CB -0.325 31.528 31.823 0.050 0.000 0.711 60 V HN 0.229 nan 8.190 nan 0.000 0.468 61 E N 0.678 120.846 120.200 -0.053 0.000 2.204 61 E HA -0.136 4.214 4.350 -0.000 0.000 0.195 61 E C 0.078 176.645 176.600 -0.055 0.000 0.990 61 E CA 0.830 57.222 56.400 -0.012 0.000 0.821 61 E CB -0.067 29.636 29.700 0.006 0.000 0.750 61 E HN 0.548 nan 8.360 nan 0.000 0.477 62 N N -0.680 117.943 118.700 -0.127 0.000 2.443 62 N HA 0.142 4.882 4.740 -0.000 0.000 0.269 62 N C -0.161 175.157 175.510 -0.320 0.000 0.985 62 N CA 0.020 52.984 53.050 -0.143 0.000 0.921 62 N CB 1.952 40.389 38.487 -0.083 0.000 1.195 62 N HN -0.118 nan 8.380 nan 0.000 0.492 63 T N -0.132 114.219 114.554 -0.339 0.000 5.310 63 T HA -0.062 4.288 4.350 -0.000 0.000 0.267 63 T C -1.579 172.807 174.700 -0.522 0.000 2.219 63 T CA -0.035 61.695 62.100 -0.616 0.000 3.806 63 T CB -0.863 67.208 68.868 -1.329 0.000 0.203 63 T HN 0.472 nan 8.240 nan 0.000 0.433 64 W N 1.797 123.022 121.300 -0.125 0.000 3.118 64 W HA 0.645 5.305 4.660 -0.000 0.000 0.328 64 W C -0.491 175.992 176.519 -0.061 0.000 1.239 64 W CA -1.009 56.280 57.345 -0.093 0.000 1.176 64 W CB 1.369 30.760 29.460 -0.116 0.000 1.433 64 W HN 0.114 nan 8.180 nan 0.000 0.562 65 K N 1.863 122.387 120.400 0.206 0.000 2.227 65 K HA 0.662 4.982 4.320 -0.000 0.000 0.280 65 K C -0.557 176.102 176.600 0.099 0.000 1.041 65 K CA 0.001 56.357 56.287 0.115 0.000 0.905 65 K CB 0.619 33.166 32.500 0.077 0.000 1.068 65 K HN 0.443 nan 8.250 nan 0.000 0.470 66 L N 1.705 122.997 121.223 0.115 0.000 2.161 66 L HA 0.394 4.734 4.340 -0.000 0.000 0.248 66 L C 0.943 177.952 176.870 0.231 0.000 1.088 66 L CA -1.226 53.696 54.840 0.136 0.000 0.987 66 L CB 0.364 42.501 42.059 0.131 0.000 1.563 66 L HN 0.681 nan 8.230 nan 0.000 0.472 67 E N 0.628 121.026 120.200 0.331 0.000 3.681 67 E HA -0.352 3.998 4.350 -0.000 0.000 0.426 67 E C 1.270 177.941 176.600 0.120 0.000 1.644 67 E CA 1.855 58.405 56.400 0.251 0.000 1.736 67 E CB -1.174 28.592 29.700 0.111 0.000 1.533 67 E HN 0.983 nan 8.360 nan 0.000 0.395 68 G N 0.639 109.449 108.800 0.017 0.000 2.672 68 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.218 68 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.218 68 G C 1.422 176.339 174.900 0.029 0.000 1.238 68 G CA 1.744 46.837 45.100 -0.012 0.000 0.791 68 G HN 0.642 nan 8.290 nan 0.000 0.606 69 E N -0.176 120.053 120.200 0.049 0.000 2.169 69 E HA -0.187 4.163 4.350 -0.000 0.000 0.202 69 E C 2.422 179.065 176.600 0.073 0.000 1.016 69 E CA 1.095 57.526 56.400 0.051 0.000 0.817 69 E CB -0.255 29.475 29.700 0.051 0.000 0.736 69 E HN 0.466 nan 8.360 nan 0.000 0.462 70 L N 0.239 121.538 121.223 0.127 0.000 1.976 70 L HA -0.227 4.113 4.340 -0.000 0.000 0.209 70 L C 2.710 179.684 176.870 0.174 0.000 1.071 70 L CA 1.634 56.571 54.840 0.163 0.000 0.746 70 L CB -0.280 41.931 42.059 0.253 0.000 0.890 70 L HN 0.186 nan 8.230 nan 0.000 0.432 71 R N -0.216 120.404 120.500 0.199 0.000 2.115 71 R HA -0.237 4.103 4.340 -0.000 0.000 0.239 71 R C 2.248 178.569 176.300 0.035 0.000 1.133 71 R CA 1.664 57.815 56.100 0.085 0.000 0.935 71 R CB -0.817 29.426 30.300 -0.096 0.000 0.853 71 R HN 0.491 nan 8.270 nan 0.000 0.433 72 A N 1.091 123.921 122.820 0.016 0.000 2.042 72 A HA -0.276 4.044 4.320 -0.000 0.000 0.222 72 A C 2.071 179.661 177.584 0.009 0.000 1.167 72 A CA 1.809 53.848 52.037 0.004 0.000 0.649 72 A CB -0.516 18.486 19.000 0.004 0.000 0.809 72 A HN 0.518 nan 8.150 nan 0.000 0.457 73 E N -0.225 119.990 120.200 0.025 0.000 2.016 73 E HA -0.118 4.232 4.350 -0.000 0.000 0.190 73 E C 1.943 178.546 176.600 0.006 0.000 0.985 73 E CA 1.474 57.884 56.400 0.017 0.000 0.802 73 E CB -0.138 29.579 29.700 0.028 0.000 0.762 73 E HN 0.341 nan 8.360 nan 0.000 0.448 74 V N 1.754 121.678 119.914 0.015 0.000 2.287 74 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 74 V C 2.585 178.659 176.094 -0.034 0.000 1.053 74 V CA 1.918 64.215 62.300 -0.004 0.000 1.027 74 V CB -1.081 30.755 31.823 0.021 0.000 0.646 74 V HN 0.437 nan 8.190 nan 0.000 0.447 75 A N 0.088 122.893 122.820 -0.025 0.000 1.948 75 A HA -0.197 4.123 4.320 -0.000 0.000 0.220 75 A C 2.412 179.968 177.584 -0.047 0.000 1.177 75 A CA 2.476 54.488 52.037 -0.042 0.000 0.636 75 A CB -0.778 18.204 19.000 -0.030 0.000 0.815 75 A HN 0.625 nan 8.150 nan 0.000 0.449 76 A N -0.072 122.730 122.820 -0.030 0.000 1.897 76 A HA -0.140 4.180 4.320 -0.000 0.000 0.215 76 A C 1.989 179.552 177.584 -0.035 0.000 1.181 76 A CA 1.475 53.497 52.037 -0.026 0.000 0.620 76 A CB -0.550 18.443 19.000 -0.013 0.000 0.821 76 A HN 0.572 nan 8.150 nan 0.000 0.443 77 N N 0.479 119.157 118.700 -0.037 0.000 2.013 77 N HA -0.148 4.592 4.740 -0.000 0.000 0.195 77 N C 1.797 177.262 175.510 -0.076 0.000 1.051 77 N CA 1.836 54.861 53.050 -0.041 0.000 0.851 77 N CB -0.591 37.876 38.487 -0.034 0.000 1.044 77 N HN 0.515 nan 8.380 nan 0.000 0.422 78 I N 1.583 122.070 120.570 -0.138 0.000 2.113 78 I HA -0.324 3.846 4.170 -0.000 0.000 0.242 78 I C 2.533 178.549 176.117 -0.169 0.000 1.064 78 I CA 1.382 62.522 61.300 -0.266 0.000 1.320 78 I CB -0.317 37.437 38.000 -0.410 0.000 1.028 78 I HN 0.220 nan 8.210 nan 0.000 0.406 79 K N 1.011 121.344 120.400 -0.110 0.000 2.160 79 K HA -0.255 4.065 4.320 -0.000 0.000 0.206 79 K C 2.268 178.843 176.600 -0.041 0.000 1.047 79 K CA 1.370 57.618 56.287 -0.065 0.000 0.930 79 K CB -0.073 32.400 32.500 -0.045 0.000 0.720 79 K HN 0.203 nan 8.250 nan 0.000 0.450 80 R N 1.224 121.701 120.500 -0.038 0.000 2.107 80 R HA -0.140 4.200 4.340 -0.000 0.000 0.223 80 R C 2.470 178.767 176.300 -0.005 0.000 1.138 80 R CA 2.058 58.148 56.100 -0.017 0.000 0.900 80 R CB -0.678 29.614 30.300 -0.013 0.000 0.814 80 R HN 0.379 nan 8.270 nan 0.000 0.437 81 L N -0.647 120.576 121.223 0.000 0.000 2.351 81 L HA -0.127 4.213 4.340 -0.000 0.000 0.220 81 L C 2.370 179.260 176.870 0.032 0.000 1.127 81 L CA 1.377 56.233 54.840 0.027 0.000 0.786 81 L CB -0.556 41.534 42.059 0.051 0.000 0.914 81 L HN 0.399 nan 8.230 nan 0.000 0.443 82 M N 0.111 119.718 119.600 0.012 0.000 2.334 82 M HA -0.081 4.399 4.480 -0.000 0.000 0.266 82 M C 1.462 177.768 176.300 0.011 0.000 1.082 82 M CA 1.312 56.622 55.300 0.016 0.000 1.141 82 M CB 0.007 32.604 32.600 -0.005 0.000 1.380 82 M HN 0.220 nan 8.290 nan 0.000 0.440 83 D N 1.266 121.668 120.400 0.004 0.000 2.224 83 D HA 0.043 4.683 4.640 -0.000 0.000 0.205 83 D C 0.715 177.022 176.300 0.011 0.000 0.965 83 D CA 0.806 54.809 54.000 0.005 0.000 0.852 83 D CB -0.102 40.698 40.800 0.000 0.000 0.947 83 D HN 0.482 nan 8.370 nan 0.000 0.494 84 I N -2.500 118.080 120.570 0.016 0.000 2.392 84 I HA 0.446 4.616 4.170 -0.000 0.000 0.295 84 I C 1.682 177.817 176.117 0.029 0.000 0.985 84 I CA -0.915 60.397 61.300 0.021 0.000 1.221 84 I CB 1.653 39.667 38.000 0.022 0.000 1.366 84 I HN -0.155 nan 8.210 nan 0.000 0.467 85 G N 4.480 113.298 108.800 0.031 0.000 2.864 85 G HA2 -0.445 3.515 3.960 -0.000 0.000 0.250 85 G HA3 -0.445 3.515 3.960 -0.000 0.000 0.250 85 G C 0.798 175.730 174.900 0.054 0.000 1.154 85 G CA 1.194 46.318 45.100 0.040 0.000 0.755 85 G HN 1.211 nan 8.290 nan 0.000 0.697 86 C N -1.298 118.042 119.300 0.065 0.000 1.365 86 C HA -0.231 4.229 4.460 -0.000 0.000 0.200 86 C C 1.511 176.572 174.990 0.119 0.000 0.807 86 C CA 0.070 59.142 59.018 0.089 0.000 3.459 86 C CB -1.755 26.026 27.740 0.069 0.000 2.073 86 C HN 0.743 nan 8.230 nan 0.000 0.195 87 Y N 4.541 124.850 120.300 0.014 0.000 2.128 87 Y HA -0.137 4.413 4.550 -0.000 0.000 0.284 87 Y C 2.329 178.232 175.900 0.005 0.000 1.154 87 Y CA 2.634 60.738 58.100 0.005 0.000 1.149 87 Y CB -0.471 37.988 38.460 -0.002 0.000 0.976 87 Y HN 0.855 nan 8.280 nan 0.000 0.505 88 R N 0.195 120.717 120.500 0.037 0.000 2.119 88 R HA -0.170 4.170 4.340 -0.000 0.000 0.246 88 R C 2.517 178.797 176.300 -0.032 0.000 1.146 88 R CA 1.800 57.872 56.100 -0.046 0.000 0.962 88 R CB -1.203 29.141 30.300 0.073 0.000 0.863 88 R HN 0.569 nan 8.270 nan 0.000 0.442 89 G N -0.024 108.798 108.800 0.037 0.000 2.433 89 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.216 89 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.216 89 G C 1.407 176.309 174.900 0.003 0.000 1.186 89 G CA 0.847 45.990 45.100 0.073 0.000 0.779 89 G HN 0.279 nan 8.290 nan 0.000 0.543 90 L N 0.098 121.277 121.223 -0.073 0.000 2.013 90 L HA -0.152 4.188 4.340 -0.000 0.000 0.212 90 L C 3.222 179.983 176.870 -0.180 0.000 1.073 90 L CA 1.239 56.014 54.840 -0.108 0.000 0.753 90 L CB -0.413 41.580 42.059 -0.111 0.000 0.890 90 L HN 0.126 nan 8.230 nan 0.000 0.432 91 R N -0.756 119.532 120.500 -0.352 0.000 2.127 91 R HA -0.148 4.192 4.340 -0.000 0.000 0.238 91 R C 2.099 178.246 176.300 -0.255 0.000 1.134 91 R CA 1.166 57.048 56.100 -0.365 0.000 0.975 91 R CB -1.110 28.883 30.300 -0.512 0.000 0.865 91 R HN 0.534 nan 8.270 nan 0.000 0.447 92 H N 0.206 119.205 119.070 -0.119 0.000 2.428 92 H HA 0.079 4.635 4.556 -0.000 0.000 0.296 92 H C 2.089 177.380 175.328 -0.061 0.000 1.062 92 H CA 0.772 56.776 56.048 -0.074 0.000 1.350 92 H CB 0.272 30.000 29.762 -0.056 0.000 1.403 92 H HN 0.024 nan 8.280 nan 0.000 0.533 93 R N 0.857 121.384 120.500 0.044 0.000 2.092 93 R HA -0.064 4.276 4.340 -0.000 0.000 0.226 93 R C 2.396 178.690 176.300 -0.010 0.000 1.140 93 R CA 0.583 56.691 56.100 0.012 0.000 0.910 93 R CB -0.329 29.969 30.300 -0.003 0.000 0.822 93 R HN 0.261 nan 8.270 nan 0.000 0.433 94 R N -0.834 119.644 120.500 -0.037 0.000 2.133 94 R HA -0.170 4.170 4.340 -0.000 0.000 0.245 94 R C 1.509 177.790 176.300 -0.033 0.000 1.137 94 R CA 1.764 57.842 56.100 -0.038 0.000 0.947 94 R CB -0.796 29.469 30.300 -0.058 0.000 0.865 94 R HN 0.675 nan 8.270 nan 0.000 0.437 95 G N -0.827 107.945 108.800 -0.048 0.000 2.151 95 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.140 95 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.140 95 G C -0.133 174.734 174.900 -0.054 0.000 1.020 95 G CA -0.308 44.770 45.100 -0.035 0.000 0.688 95 G HN 0.125 nan 8.290 nan 0.000 0.500 96 L N 1.588 122.759 121.223 -0.087 0.000 2.387 96 L HA 0.588 4.928 4.340 -0.000 0.000 0.266 96 L C -1.270 175.526 176.870 -0.124 0.000 1.059 96 L CA -2.521 52.267 54.840 -0.087 0.000 0.801 96 L CB 1.058 43.067 42.059 -0.082 0.000 1.223 96 L HN -0.083 nan 8.230 nan 0.000 0.456 97 P HA -0.082 nan 4.420 nan 0.000 0.271 97 P C 0.194 177.400 177.300 -0.156 0.000 1.233 97 P CA 0.135 63.174 63.100 -0.102 0.000 0.795 97 P CB 0.746 32.413 31.700 -0.054 0.000 0.936 98 V N -2.666 117.152 119.914 -0.160 0.000 3.497 98 V HA 0.279 4.399 4.120 -0.000 0.000 0.272 98 V C 1.033 177.089 176.094 -0.065 0.000 1.474 98 V CA 0.224 62.411 62.300 -0.188 0.000 1.025 98 V CB -0.316 31.308 31.823 -0.332 0.000 0.820 98 V HN 0.249 nan 8.190 nan 0.000 0.437 99 R N 2.422 122.901 120.500 -0.035 0.000 4.231 99 R HA 0.488 4.828 4.340 -0.000 0.000 0.250 99 R C 1.001 177.311 176.300 0.017 0.000 1.600 99 R CA 0.211 56.311 56.100 0.001 0.000 1.523 99 R CB 0.198 30.496 30.300 -0.003 0.000 1.422 99 R HN 0.665 nan 8.270 nan 0.000 0.759 100 G N 2.194 111.020 108.800 0.043 0.000 2.290 100 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.270 100 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.270 100 G C -0.340 174.575 174.900 0.026 0.000 0.891 100 G CA 0.336 45.464 45.100 0.048 0.000 1.321 100 G HN 0.486 nan 8.290 nan 0.000 0.425 101 Q N -1.065 118.749 119.800 0.023 0.000 2.496 101 Q HA 0.656 4.996 4.340 -0.000 0.000 0.286 101 Q C 0.401 176.409 176.000 0.013 0.000 1.103 101 Q CA -1.207 54.603 55.803 0.011 0.000 0.813 101 Q CB 1.489 30.227 28.738 -0.000 0.000 1.444 101 Q HN 0.690 nan 8.270 nan 0.000 0.443 102 R N -0.765 119.740 120.500 0.007 0.000 2.308 102 R HA 0.340 4.680 4.340 -0.000 0.000 0.305 102 R C 0.287 176.589 176.300 0.004 0.000 1.053 102 R CA -0.000 56.104 56.100 0.007 0.000 0.957 102 R CB 0.525 30.827 30.300 0.004 0.000 1.022 102 R HN 0.785 nan 8.270 nan 0.000 0.461 103 T N -0.633 113.924 114.554 0.006 0.000 3.042 103 T HA -0.007 4.343 4.350 -0.000 0.000 0.245 103 T C 1.791 176.492 174.700 0.001 0.000 1.029 103 T CA 0.063 62.164 62.100 0.002 0.000 1.120 103 T CB -0.188 68.682 68.868 0.003 0.000 0.917 103 T HN 0.656 nan 8.240 nan 0.000 0.467 104 R N 2.382 122.883 120.500 0.003 0.000 2.165 104 R HA -0.150 4.190 4.340 -0.000 0.000 0.254 104 R C 0.734 177.034 176.300 0.000 0.000 1.153 104 R CA 2.144 58.245 56.100 0.002 0.000 0.971 104 R CB -0.722 29.579 30.300 0.002 0.000 0.878 104 R HN 0.688 nan 8.270 nan 0.000 0.449 105 T N -2.836 111.717 114.554 -0.000 0.000 2.888 105 T HA 0.386 4.736 4.350 -0.000 0.000 0.288 105 T C -0.267 174.432 174.700 -0.002 0.000 1.063 105 T CA -0.715 61.385 62.100 -0.001 0.000 1.010 105 T CB 1.466 70.334 68.868 -0.001 0.000 1.214 105 T HN 0.402 nan 8.240 nan 0.000 0.533 106 N N 0.595 119.293 118.700 -0.003 0.000 1.424 106 N HA -0.284 4.456 4.740 -0.000 0.000 0.101 106 N C 1.110 176.616 175.510 -0.006 0.000 0.812 106 N CA 1.996 55.043 53.050 -0.004 0.000 0.837 106 N CB -1.649 36.835 38.487 -0.004 0.000 0.857 106 N HN 2.229 nan 8.380 nan 0.000 0.705 107 A N -2.547 120.269 122.820 -0.007 0.000 3.080 107 A HA -0.262 4.058 4.320 -0.000 0.000 0.254 107 A C 1.490 179.068 177.584 -0.010 0.000 1.277 107 A CA 1.879 53.910 52.037 -0.010 0.000 1.065 107 A CB -1.210 17.783 19.000 -0.011 0.000 1.160 107 A HN 0.538 nan 8.150 nan 0.000 0.886 108 R N -0.387 120.109 120.500 -0.008 0.000 2.073 108 R HA -0.058 4.282 4.340 -0.000 0.000 0.234 108 R C 1.953 178.249 176.300 -0.007 0.000 1.134 108 R CA 1.746 57.842 56.100 -0.007 0.000 0.952 108 R CB -1.520 28.777 30.300 -0.005 0.000 0.850 108 R HN 0.682 nan 8.270 nan 0.000 0.433 109 T N 0.370 114.920 114.554 -0.007 0.000 3.320 109 T HA -0.061 4.289 4.350 -0.000 0.000 0.262 109 T C 1.308 176.004 174.700 -0.007 0.000 1.187 109 T CA 0.983 63.079 62.100 -0.006 0.000 1.038 109 T CB -0.108 68.756 68.868 -0.006 0.000 0.939 109 T HN 0.230 nan 8.240 nan 0.000 0.550 110 R N -1.351 119.143 120.500 -0.010 0.000 2.580 110 R HA 0.287 4.627 4.340 -0.000 0.000 0.285 110 R C 1.808 178.100 176.300 -0.014 0.000 0.947 110 R CA -0.067 56.026 56.100 -0.012 0.000 1.102 110 R CB 0.393 30.681 30.300 -0.021 0.000 1.696 110 R HN 0.113 nan 8.270 nan 0.000 0.506 111 K N -0.041 120.352 120.400 -0.013 0.000 2.284 111 K HA 0.297 4.617 4.320 -0.000 0.000 0.198 111 K C 0.488 177.083 176.600 -0.008 0.000 1.048 111 K CA 0.699 56.979 56.287 -0.012 0.000 0.987 111 K CB 1.006 33.499 32.500 -0.011 0.000 0.800 111 K HN 0.287 nan 8.250 nan 0.000 0.486 112 G N 1.593 110.389 108.800 -0.007 0.000 2.582 112 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.222 112 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.222 112 G C -2.781 172.116 174.900 -0.004 0.000 1.311 112 G CA -1.191 43.906 45.100 -0.005 0.000 0.915 112 G HN -0.081 nan 8.290 nan 0.000 0.528 113 P HA 0.289 nan 4.420 nan 0.000 0.270 113 P C 0.045 177.343 177.300 -0.003 0.000 1.227 113 P CA 0.014 63.112 63.100 -0.003 0.000 0.788 113 P CB 0.255 31.953 31.700 -0.003 0.000 0.926 114 R N 1.634 122.133 120.500 -0.003 0.000 2.288 114 R HA 0.125 4.465 4.340 -0.000 0.000 0.330 114 R C -0.056 176.242 176.300 -0.002 0.000 1.069 114 R CA -0.171 55.928 56.100 -0.003 0.000 0.941 114 R CB 0.041 30.340 30.300 -0.002 0.000 0.998 114 R HN 0.260 nan 8.270 nan 0.000 0.452 115 K N 2.269 122.667 120.400 -0.003 0.000 2.307 115 K HA 0.076 4.396 4.320 -0.000 0.000 0.240 115 K C -0.260 176.339 176.600 -0.002 0.000 1.214 115 K CA 0.007 56.292 56.287 -0.002 0.000 1.149 115 K CB 0.458 32.956 32.500 -0.002 0.000 1.668 115 K HN 0.424 nan 8.250 nan 0.000 0.314 116 T N 0.597 115.150 114.554 -0.002 0.000 2.939 116 T HA 0.074 4.424 4.350 -0.000 0.000 0.312 116 T C 0.318 175.018 174.700 -0.001 0.000 1.064 116 T CA -0.048 62.051 62.100 -0.001 0.000 1.136 116 T CB 0.363 69.231 68.868 -0.001 0.000 1.035 116 T HN 0.067 nan 8.240 nan 0.000 0.538 117 V N 1.002 120.915 119.914 -0.001 0.000 3.078 117 V HA 0.720 4.840 4.120 -0.000 0.000 0.311 117 V C 0.250 176.344 176.094 -0.001 0.000 1.138 117 V CA -1.627 60.673 62.300 -0.001 0.000 1.007 117 V CB 1.955 33.777 31.823 -0.001 0.000 1.045 117 V HN 1.113 nan 8.190 nan 0.000 0.432 118 A N 1.034 123.854 122.820 -0.000 0.000 2.540 118 A HA 0.657 4.977 4.320 -0.000 0.000 0.239 118 A C 0.563 178.147 177.584 -0.000 0.000 1.061 118 A CA 0.883 52.920 52.037 -0.000 0.000 0.758 118 A CB -0.185 18.815 19.000 -0.000 0.000 0.991 118 A HN 1.501 nan 8.150 nan 0.000 0.502 119 G N 0.000 108.800 108.800 -0.000 0.000 5.446 119 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 119 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 119 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 119 G HN 0.000 nan 8.290 nan 0.000 0.925