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 2qnh_1_n DATA FIRST_RESID 2 DATA SEQUENCE ARIAGVEIPR NKRVDVALTY IYGIGKARAK EALEKTGINP ATRVKDLTEA DATA SEQUENCE EVVRLREYVE NTWKLEGELR AEVAANIKRL MDIGCYRGLR HRRGLPVRGQ DATA SEQUENCE RTRTNARTRK GPRKTVAGKK KAPRK 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 0.000 177.603 177.584 0.032 0.000 1.274 2 A CA 0.000 52.053 52.037 0.026 0.000 0.836 2 A CB 0.000 19.016 19.000 0.027 0.000 0.831 3 R N 0.727 121.248 120.500 0.036 0.000 2.422 3 R HA 0.408 4.748 4.340 0.000 0.000 0.307 3 R C 0.370 176.703 176.300 0.054 0.000 1.004 3 R CA -0.766 55.359 56.100 0.042 0.000 0.882 3 R CB 0.887 31.208 30.300 0.036 0.000 1.164 3 R HN 0.631 nan 8.270 nan 0.000 0.489 4 I N 1.101 121.710 120.570 0.066 0.000 2.193 4 I HA 0.001 4.171 4.170 0.000 0.000 0.240 4 I C 1.227 177.399 176.117 0.091 0.000 1.084 4 I CA 1.031 62.385 61.300 0.089 0.000 1.365 4 I CB -0.810 37.251 38.000 0.102 0.000 1.064 4 I HN 0.426 nan 8.210 nan 0.000 0.410 5 A N 0.671 123.537 122.820 0.078 0.000 2.301 5 A HA 0.597 4.917 4.320 0.000 0.000 0.312 5 A C 1.318 178.932 177.584 0.050 0.000 1.182 5 A CA 0.127 52.204 52.037 0.068 0.000 0.826 5 A CB 0.418 19.455 19.000 0.063 0.000 1.134 5 A HN 0.478 nan 8.150 nan 0.000 0.501 6 G N 0.869 109.695 108.800 0.044 0.000 3.809 6 G HA2 -0.286 3.674 3.960 0.000 0.000 0.276 6 G HA3 -0.286 3.674 3.960 0.000 0.000 0.276 6 G C 0.669 175.584 174.900 0.026 0.000 0.867 6 G CA 1.442 46.560 45.100 0.031 0.000 0.724 6 G HN 1.462 nan 8.290 nan 0.000 1.380 7 V N 1.413 121.337 119.914 0.017 0.000 2.525 7 V HA 0.455 4.575 4.120 0.000 0.000 0.326 7 V C 0.039 176.142 176.094 0.016 0.000 1.477 7 V CA 0.321 62.628 62.300 0.013 0.000 1.579 7 V CB -0.260 31.565 31.823 0.003 0.000 1.489 7 V HN 0.491 nan 8.190 nan 0.000 0.541 8 E N 2.164 122.379 120.200 0.026 0.000 2.292 8 E HA 0.743 5.093 4.350 0.000 0.000 0.272 8 E C -1.371 175.253 176.600 0.040 0.000 0.881 8 E CA -0.806 55.614 56.400 0.033 0.000 0.754 8 E CB 2.817 32.543 29.700 0.043 0.000 1.201 8 E HN 0.450 nan 8.360 nan 0.000 0.425 9 I N 0.488 121.083 120.570 0.040 0.000 2.571 9 I HA 0.451 4.621 4.170 0.000 0.000 0.286 9 I C -2.688 173.458 176.117 0.049 0.000 1.134 9 I CA -1.988 59.336 61.300 0.041 0.000 1.052 9 I CB 0.902 38.918 38.000 0.028 0.000 1.237 9 I HN 0.229 nan 8.210 nan 0.000 0.435 10 P HA 0.772 nan 4.420 nan 0.000 0.290 10 P C -0.983 176.349 177.300 0.054 0.000 1.283 10 P CA -0.682 62.465 63.100 0.078 0.000 0.869 10 P CB 2.142 33.908 31.700 0.110 0.000 1.100 11 R N 0.558 121.087 120.500 0.048 0.000 2.716 11 R HA 0.288 4.628 4.340 0.000 0.000 0.271 11 R C -0.706 175.613 176.300 0.032 0.000 1.028 11 R CA -0.791 55.330 56.100 0.034 0.000 0.883 11 R CB 1.065 31.379 30.300 0.023 0.000 1.250 11 R HN 0.473 nan 8.270 nan 0.000 0.465 12 N N 1.151 119.866 118.700 0.025 0.000 2.738 12 N HA -0.223 4.517 4.740 0.000 0.000 0.249 12 N C -0.975 174.551 175.510 0.028 0.000 1.047 12 N CA 1.364 54.427 53.050 0.021 0.000 0.707 12 N CB -0.786 37.710 38.487 0.015 0.000 0.937 12 N HN 0.554 nan 8.380 nan 0.000 0.545 13 K N -0.047 120.373 120.400 0.034 0.000 2.610 13 K HA 0.247 4.567 4.320 0.000 0.000 0.278 13 K C -0.560 176.061 176.600 0.035 0.000 0.964 13 K CA -0.927 55.385 56.287 0.041 0.000 0.859 13 K CB 1.849 34.389 32.500 0.066 0.000 1.434 13 K HN 0.210 nan 8.250 nan 0.000 0.410 14 R N 1.810 122.328 120.500 0.028 0.000 2.784 14 R HA 0.074 4.414 4.340 0.000 0.000 0.266 14 R C 1.202 177.512 176.300 0.016 0.000 1.044 14 R CA -0.009 56.101 56.100 0.018 0.000 1.151 14 R CB 0.132 30.439 30.300 0.012 0.000 1.037 14 R HN 0.473 nan 8.270 nan 0.000 0.478 15 V N -0.289 119.628 119.914 0.006 0.000 2.358 15 V HA -0.266 3.854 4.120 0.000 0.000 0.246 15 V C 1.603 177.689 176.094 -0.013 0.000 1.047 15 V CA 2.069 64.369 62.300 -0.000 0.000 1.035 15 V CB -0.824 30.994 31.823 -0.008 0.000 0.658 15 V HN 0.940 nan 8.190 nan 0.000 0.452 16 D N 1.610 122.000 120.400 -0.016 0.000 2.160 16 D HA -0.211 4.429 4.640 0.000 0.000 0.189 16 D C 1.927 178.195 176.300 -0.054 0.000 1.003 16 D CA 2.392 56.375 54.000 -0.028 0.000 0.846 16 D CB -1.459 39.329 40.800 -0.020 0.000 0.949 16 D HN 0.479 nan 8.370 nan 0.000 0.446 17 V N 1.750 121.640 119.914 -0.040 0.000 2.275 17 V HA -0.072 4.048 4.120 0.000 0.000 0.215 17 V C 2.648 178.673 176.094 -0.115 0.000 1.008 17 V CA 1.683 63.943 62.300 -0.066 0.000 1.036 17 V CB -1.399 30.441 31.823 0.028 0.000 0.663 17 V HN 0.474 nan 8.190 nan 0.000 0.468 18 A N 0.378 123.217 122.820 0.032 0.000 1.779 18 A HA -0.367 3.953 4.320 0.000 0.000 0.327 18 A C 2.036 179.618 177.584 -0.005 0.000 4.078 18 A CA 3.052 55.155 52.037 0.110 0.000 1.006 18 A CB -1.580 17.470 19.000 0.084 0.000 0.657 18 A HN 0.511 nan 8.150 nan 0.000 0.491 19 L N -0.806 120.391 121.223 -0.042 0.000 2.011 19 L HA -0.260 4.080 4.340 0.000 0.000 0.225 19 L C 2.564 179.347 176.870 -0.146 0.000 1.084 19 L CA 2.985 57.797 54.840 -0.048 0.000 0.791 19 L CB -2.294 39.747 42.059 -0.029 0.000 0.898 19 L HN 0.684 nan 8.230 nan 0.000 0.440 20 T N -1.130 113.233 114.554 -0.318 0.000 3.052 20 T HA -0.229 4.121 4.350 0.000 0.000 0.270 20 T C 0.911 175.368 174.700 -0.405 0.000 1.181 20 T CA 0.942 62.804 62.100 -0.396 0.000 1.079 20 T CB -0.674 67.921 68.868 -0.456 0.000 0.817 20 T HN 0.374 nan 8.240 nan 0.000 0.592 21 Y N 0.198 120.508 120.300 0.017 0.000 2.756 21 Y HA 0.483 5.033 4.550 0.000 0.000 0.300 21 Y C 0.699 176.624 175.900 0.042 0.000 1.113 21 Y CA -0.914 57.201 58.100 0.025 0.000 1.291 21 Y CB -0.259 38.214 38.460 0.022 0.000 1.175 21 Y HN 0.222 nan 8.280 nan 0.000 0.534 22 I N -1.930 118.714 120.570 0.124 0.000 3.436 22 I HA 0.228 4.398 4.170 0.000 0.000 0.296 22 I C -0.881 175.327 176.117 0.151 0.000 1.143 22 I CA -1.515 59.863 61.300 0.130 0.000 1.009 22 I CB 1.570 39.618 38.000 0.081 0.000 1.301 22 I HN -0.114 nan 8.210 nan 0.000 0.503 23 Y N 1.154 121.429 120.300 -0.041 0.000 2.594 23 Y HA 0.420 4.970 4.550 0.000 0.000 0.342 23 Y C 0.840 176.667 175.900 -0.123 0.000 1.010 23 Y CA 0.506 58.566 58.100 -0.066 0.000 1.270 23 Y CB 0.558 38.987 38.460 -0.051 0.000 1.125 23 Y HN 0.783 nan 8.280 nan 0.000 0.513 24 G N 4.091 112.712 108.800 -0.298 0.000 2.192 24 G HA2 -0.264 3.696 3.960 0.000 0.000 0.193 24 G HA3 -0.264 3.696 3.960 0.000 0.000 0.193 24 G C -0.273 174.455 174.900 -0.286 0.000 0.999 24 G CA -0.531 44.370 45.100 -0.332 0.000 0.659 24 G HN 0.538 nan 8.290 nan 0.000 0.503 25 I N 3.184 123.640 120.570 -0.190 0.000 2.241 25 I HA 0.563 4.733 4.170 0.000 0.000 0.294 25 I C 1.180 177.223 176.117 -0.123 0.000 1.145 25 I CA 0.410 61.628 61.300 -0.137 0.000 1.261 25 I CB 0.178 38.133 38.000 -0.076 0.000 1.475 25 I HN 0.236 nan 8.210 nan 0.000 0.533 26 G N 3.924 112.652 108.800 -0.120 0.000 2.528 26 G HA2 0.153 4.113 3.960 0.000 0.000 0.289 26 G HA3 0.153 4.113 3.960 0.000 0.000 0.289 26 G C 0.438 175.294 174.900 -0.072 0.000 1.192 26 G CA -0.612 44.433 45.100 -0.092 0.000 0.921 26 G HN 0.512 nan 8.290 nan 0.000 0.512 27 K N -0.489 119.873 120.400 -0.064 0.000 2.699 27 K HA 0.225 4.545 4.320 0.000 0.000 0.205 27 K C 1.294 177.876 176.600 -0.030 0.000 1.008 27 K CA 1.197 57.450 56.287 -0.056 0.000 1.100 27 K CB -0.290 32.181 32.500 -0.048 0.000 0.878 27 K HN 0.443 nan 8.250 nan 0.000 0.496 28 A N -0.889 121.921 122.820 -0.017 0.000 1.895 28 A HA 0.158 4.478 4.320 0.000 0.000 0.198 28 A C 1.518 179.128 177.584 0.044 0.000 1.709 28 A CA -0.328 51.715 52.037 0.010 0.000 1.194 28 A CB 0.078 19.085 19.000 0.012 0.000 1.260 28 A HN 0.223 nan 8.150 nan 0.000 0.441 29 R N 0.619 121.151 120.500 0.052 0.000 2.159 29 R HA -0.126 4.214 4.340 0.000 0.000 0.237 29 R C 2.198 178.591 176.300 0.154 0.000 1.131 29 R CA 1.189 57.371 56.100 0.138 0.000 0.982 29 R CB -0.357 29.997 30.300 0.089 0.000 0.868 29 R HN 0.504 nan 8.270 nan 0.000 0.453 30 A N 1.680 124.546 122.820 0.077 0.000 1.933 30 A HA -0.187 4.133 4.320 0.000 0.000 0.218 30 A C 1.893 179.509 177.584 0.053 0.000 1.175 30 A CA 1.343 53.416 52.037 0.060 0.000 0.628 30 A CB -0.184 18.820 19.000 0.006 0.000 0.814 30 A HN 0.238 nan 8.150 nan 0.000 0.444 31 K N -0.568 119.859 120.400 0.046 0.000 2.155 31 K HA -0.084 4.236 4.320 0.000 0.000 0.203 31 K C 1.988 178.617 176.600 0.048 0.000 1.052 31 K CA 0.991 57.298 56.287 0.033 0.000 0.948 31 K CB -0.070 32.445 32.500 0.025 0.000 0.728 31 K HN 0.478 nan 8.250 nan 0.000 0.448 32 E N 1.097 121.349 120.200 0.086 0.000 2.204 32 E HA -0.129 4.221 4.350 0.000 0.000 0.195 32 E C 0.736 177.402 176.600 0.110 0.000 0.990 32 E CA 0.769 57.229 56.400 0.101 0.000 0.821 32 E CB 0.111 29.900 29.700 0.148 0.000 0.750 32 E HN 0.244 nan 8.360 nan 0.000 0.477 33 A N 0.472 123.361 122.820 0.116 0.000 2.579 33 A HA 0.274 4.594 4.320 0.000 0.000 0.273 33 A C 1.019 178.547 177.584 -0.093 0.000 1.363 33 A CA -0.141 51.913 52.037 0.029 0.000 0.953 33 A CB -0.143 18.922 19.000 0.108 0.000 1.034 33 A HN 0.237 nan 8.150 nan 0.000 0.536 34 L N -2.000 119.193 121.223 -0.050 0.000 3.699 34 L HA 0.114 4.454 4.340 0.000 0.000 0.344 34 L C 1.724 178.571 176.870 -0.039 0.000 1.196 34 L CA 0.579 55.385 54.840 -0.058 0.000 1.202 34 L CB 0.146 42.185 42.059 -0.034 0.000 1.592 34 L HN 0.565 nan 8.230 nan 0.000 0.631 35 E N 0.097 120.285 120.200 -0.021 0.000 2.110 35 E HA 0.056 4.406 4.350 0.000 0.000 0.193 35 E C 1.380 177.973 176.600 -0.012 0.000 0.950 35 E CA -0.075 56.319 56.400 -0.010 0.000 0.840 35 E CB 0.165 29.868 29.700 0.004 0.000 0.809 35 E HN 0.025 nan 8.360 nan 0.000 0.465 36 K N 0.961 121.360 120.400 -0.001 0.000 2.296 36 K HA 0.010 4.330 4.320 0.000 0.000 0.200 36 K C 2.215 178.804 176.600 -0.018 0.000 1.048 36 K CA 1.689 57.983 56.287 0.010 0.000 0.966 36 K CB -0.034 32.499 32.500 0.055 0.000 0.754 36 K HN 0.433 nan 8.250 nan 0.000 0.466 37 T N -3.486 111.019 114.554 -0.082 0.000 3.037 37 T HA 0.176 4.526 4.350 0.000 0.000 0.251 37 T C 1.515 176.157 174.700 -0.095 0.000 1.079 37 T CA 0.756 62.769 62.100 -0.146 0.000 1.067 37 T CB 0.216 68.883 68.868 -0.335 0.000 0.948 37 T HN 0.259 nan 8.240 nan 0.000 0.496 38 G N 1.696 110.456 108.800 -0.067 0.000 2.189 38 G HA2 -0.250 3.710 3.960 0.000 0.000 0.267 38 G HA3 -0.250 3.710 3.960 0.000 0.000 0.267 38 G C 0.122 174.993 174.900 -0.048 0.000 0.975 38 G CA 0.248 45.321 45.100 -0.046 0.000 0.644 38 G HN 0.682 nan 8.290 nan 0.000 0.537 39 I N 1.081 121.610 120.570 -0.068 0.000 2.598 39 I HA 0.065 4.235 4.170 0.000 0.000 0.284 39 I C 0.753 176.845 176.117 -0.041 0.000 1.140 39 I CA -0.266 60.998 61.300 -0.060 0.000 1.420 39 I CB 0.556 38.507 38.000 -0.082 0.000 1.387 39 I HN 0.204 nan 8.210 nan 0.000 0.553 40 N N 8.794 127.476 118.700 -0.030 0.000 2.411 40 N HA 0.187 4.927 4.740 0.000 0.000 0.259 40 N C -1.770 173.729 175.510 -0.018 0.000 1.103 40 N CA -1.542 51.496 53.050 -0.021 0.000 0.954 40 N CB 1.107 39.585 38.487 -0.016 0.000 1.085 40 N HN 0.212 nan 8.380 nan 0.000 0.485 41 P HA -0.230 nan 4.420 nan 0.000 0.216 41 P C 0.819 178.115 177.300 -0.007 0.000 1.154 41 P CA 1.522 64.615 63.100 -0.013 0.000 0.865 41 P CB 0.093 31.787 31.700 -0.011 0.000 0.789 42 A N -0.362 122.454 122.820 -0.006 0.000 1.870 42 A HA -0.216 4.104 4.320 0.000 0.000 0.219 42 A C 1.244 178.828 177.584 -0.001 0.000 1.224 42 A CA 2.546 54.581 52.037 -0.003 0.000 0.650 42 A CB -2.331 16.668 19.000 -0.003 0.000 0.836 42 A HN 0.382 nan 8.150 nan 0.000 0.454 43 T N -0.185 114.367 114.554 -0.003 0.000 2.923 43 T HA 0.268 4.618 4.350 0.000 0.000 0.304 43 T C 0.404 175.105 174.700 0.001 0.000 1.044 43 T CA -0.412 61.687 62.100 -0.002 0.000 1.141 43 T CB 0.253 69.118 68.868 -0.005 0.000 1.023 43 T HN 0.391 nan 8.240 nan 0.000 0.533 44 R N 2.230 122.733 120.500 0.005 0.000 2.652 44 R HA 0.303 4.643 4.340 0.000 0.000 0.271 44 R C 1.757 178.063 176.300 0.009 0.000 1.129 44 R CA -0.675 55.431 56.100 0.010 0.000 1.200 44 R CB -0.044 30.263 30.300 0.012 0.000 1.146 44 R HN 0.572 nan 8.270 nan 0.000 0.581 45 V N 1.772 121.694 119.914 0.015 0.000 2.239 45 V HA -0.283 3.837 4.120 0.000 0.000 0.242 45 V C 2.254 178.356 176.094 0.012 0.000 1.038 45 V CA 2.163 64.472 62.300 0.015 0.000 1.002 45 V CB -0.723 31.114 31.823 0.023 0.000 0.641 45 V HN 0.780 nan 8.190 nan 0.000 0.449 46 K N 2.448 122.856 120.400 0.014 0.000 2.091 46 K HA -0.285 4.035 4.320 0.000 0.000 0.225 46 K C 0.427 177.032 176.600 0.008 0.000 1.028 46 K CA 2.463 58.757 56.287 0.011 0.000 0.965 46 K CB -1.167 31.339 32.500 0.011 0.000 0.786 46 K HN 0.771 nan 8.250 nan 0.000 0.459 47 D N 0.935 121.339 120.400 0.007 0.000 2.256 47 D HA 0.559 5.199 4.640 0.000 0.000 0.240 47 D C -0.280 176.021 176.300 0.002 0.000 1.062 47 D CA -0.860 53.143 54.000 0.004 0.000 0.832 47 D CB 1.452 42.254 40.800 0.003 0.000 1.135 47 D HN 0.482 nan 8.370 nan 0.000 0.484 48 L N -1.644 119.580 121.223 0.001 0.000 2.983 48 L HA 0.442 4.782 4.340 0.000 0.000 0.249 48 L C -1.039 175.829 176.870 -0.003 0.000 0.963 48 L CA -1.093 53.745 54.840 -0.003 0.000 1.011 48 L CB 1.308 43.364 42.059 -0.005 0.000 1.607 48 L HN 0.279 nan 8.230 nan 0.000 0.447 49 T N 1.488 116.039 114.554 -0.006 0.000 2.939 49 T HA 0.010 4.360 4.350 0.000 0.000 0.312 49 T C 1.068 175.766 174.700 -0.004 0.000 1.064 49 T CA 0.207 62.304 62.100 -0.005 0.000 1.136 49 T CB 0.485 69.348 68.868 -0.008 0.000 1.035 49 T HN 0.712 nan 8.240 nan 0.000 0.538 50 E N 1.304 121.504 120.200 -0.000 0.000 2.472 50 E HA -0.057 4.293 4.350 0.000 0.000 0.200 50 E C 2.201 178.802 176.600 0.002 0.000 1.046 50 E CA 0.635 57.036 56.400 0.003 0.000 0.871 50 E CB -0.287 29.416 29.700 0.005 0.000 0.806 50 E HN 0.743 nan 8.360 nan 0.000 0.533 51 A N 1.814 124.633 122.820 -0.002 0.000 1.841 51 A HA -0.209 4.111 4.320 0.000 0.000 0.214 51 A C 2.058 179.634 177.584 -0.012 0.000 1.195 51 A CA 1.344 53.378 52.037 -0.005 0.000 0.611 51 A CB -0.444 18.551 19.000 -0.009 0.000 0.835 51 A HN 0.185 nan 8.150 nan 0.000 0.443 52 E N -0.180 120.007 120.200 -0.021 0.000 2.118 52 E HA -0.149 4.201 4.350 0.000 0.000 0.195 52 E C 1.941 178.527 176.600 -0.024 0.000 0.992 52 E CA 1.392 57.770 56.400 -0.037 0.000 0.804 52 E CB -0.387 29.291 29.700 -0.036 0.000 0.741 52 E HN 0.406 nan 8.360 nan 0.000 0.458 53 V N 0.751 120.661 119.914 -0.007 0.000 2.407 53 V HA -0.215 3.905 4.120 0.000 0.000 0.248 53 V C 2.100 178.206 176.094 0.019 0.000 1.055 53 V CA 1.391 63.695 62.300 0.007 0.000 1.049 53 V CB -0.267 31.562 31.823 0.010 0.000 0.662 53 V HN 0.124 nan 8.190 nan 0.000 0.455 54 V N -0.627 119.298 119.914 0.019 0.000 2.599 54 V HA 0.040 4.160 4.120 0.000 0.000 0.237 54 V C 2.233 178.356 176.094 0.049 0.000 1.081 54 V CA 1.034 63.354 62.300 0.035 0.000 1.107 54 V CB -0.601 31.239 31.823 0.028 0.000 0.808 54 V HN 0.375 nan 8.190 nan 0.000 0.486 55 R N 0.156 120.675 120.500 0.032 0.000 2.417 55 R HA -0.102 4.238 4.340 0.000 0.000 0.220 55 R C 1.651 177.977 176.300 0.044 0.000 1.128 55 R CA 0.910 57.035 56.100 0.043 0.000 1.048 55 R CB -0.046 30.261 30.300 0.011 0.000 0.835 55 R HN 0.428 nan 8.270 nan 0.000 0.483 56 L N -0.709 120.533 121.223 0.031 0.000 2.588 56 L HA 0.089 4.429 4.340 0.000 0.000 0.194 56 L C 2.103 179.087 176.870 0.191 0.000 1.070 56 L CA 0.827 55.667 54.840 -0.001 0.000 0.852 56 L CB -0.897 41.096 42.059 -0.109 0.000 1.199 56 L HN 0.135 nan 8.230 nan 0.000 0.486 57 R N 0.451 121.022 120.500 0.119 0.000 2.179 57 R HA -0.255 4.085 4.340 0.000 0.000 0.238 57 R C 1.900 178.291 176.300 0.152 0.000 1.119 57 R CA 2.536 58.709 56.100 0.121 0.000 0.915 57 R CB -0.185 30.161 30.300 0.077 0.000 0.870 57 R HN 0.314 nan 8.270 nan 0.000 0.432 58 E N -0.342 119.935 120.200 0.130 0.000 2.152 58 E HA -0.183 4.167 4.350 0.000 0.000 0.192 58 E C 1.654 178.330 176.600 0.127 0.000 0.983 58 E CA 1.039 57.504 56.400 0.108 0.000 0.818 58 E CB -0.455 29.289 29.700 0.073 0.000 0.758 58 E HN 0.562 nan 8.360 nan 0.000 0.467 59 Y N 1.122 121.440 120.300 0.029 0.000 2.132 59 Y HA -0.327 4.223 4.550 0.000 0.000 0.280 59 Y C 1.954 177.878 175.900 0.039 0.000 1.193 59 Y CA 1.825 59.934 58.100 0.014 0.000 1.157 59 Y CB -0.260 38.206 38.460 0.009 0.000 0.966 59 Y HN -0.159 nan 8.280 nan 0.000 0.511 60 V N 0.767 120.823 119.914 0.237 0.000 2.249 60 V HA -0.237 3.883 4.120 0.000 0.000 0.239 60 V C 2.236 178.449 176.094 0.199 0.000 1.038 60 V CA 1.964 64.401 62.300 0.230 0.000 1.005 60 V CB -0.851 31.197 31.823 0.375 0.000 0.646 60 V HN 0.414 nan 8.190 nan 0.000 0.455 61 E N 0.487 120.787 120.200 0.167 0.000 2.394 61 E HA -0.308 4.042 4.350 0.000 0.000 0.202 61 E C 1.819 178.486 176.600 0.112 0.000 1.029 61 E CA 1.598 58.080 56.400 0.136 0.000 0.855 61 E CB -0.091 29.666 29.700 0.095 0.000 0.770 61 E HN 0.755 nan 8.360 nan 0.000 0.527 62 N N -1.279 117.455 118.700 0.056 0.000 2.349 62 N HA -0.068 4.672 4.740 0.000 0.000 0.180 62 N C 1.549 177.030 175.510 -0.050 0.000 1.024 62 N CA 1.632 54.680 53.050 -0.003 0.000 0.869 62 N CB -0.367 38.093 38.487 -0.045 0.000 1.022 62 N HN -0.144 nan 8.380 nan 0.000 0.433 63 T N -0.625 113.799 114.554 -0.218 0.000 2.848 63 T HA -0.054 4.296 4.350 0.000 0.000 0.269 63 T C -0.279 174.211 174.700 -0.349 0.000 1.081 63 T CA 1.837 63.610 62.100 -0.545 0.000 1.125 63 T CB -0.376 67.771 68.868 -1.202 0.000 0.848 63 T HN 0.646 nan 8.240 nan 0.000 0.503 64 W N -1.024 120.226 121.300 -0.083 0.000 2.803 64 W HA 0.501 5.161 4.660 0.000 0.000 0.366 64 W C -1.842 174.662 176.519 -0.025 0.000 2.123 64 W CA -1.117 56.199 57.345 -0.048 0.000 1.681 64 W CB -0.082 29.350 29.460 -0.047 0.000 1.248 64 W HN -0.307 nan 8.180 nan 0.000 0.653 65 K N 0.408 120.901 120.400 0.154 0.000 2.469 65 K HA 0.713 5.033 4.320 0.000 0.000 0.254 65 K C -0.971 175.518 176.600 -0.185 0.000 0.939 65 K CA -0.573 55.709 56.287 -0.009 0.000 0.812 65 K CB 2.965 35.480 32.500 0.025 0.000 1.301 65 K HN 0.275 nan 8.250 nan 0.000 0.433 66 L N -0.566 120.606 121.223 -0.086 0.000 3.096 66 L HA 0.398 4.738 4.340 0.000 0.000 0.232 66 L C -0.143 176.772 176.870 0.075 0.000 1.743 66 L CA -0.887 53.913 54.840 -0.066 0.000 1.753 66 L CB -0.493 41.526 42.059 -0.066 0.000 1.881 66 L HN 0.531 nan 8.230 nan 0.000 0.538 67 E N 0.439 120.710 120.200 0.120 0.000 2.739 67 E HA 0.262 4.612 4.350 0.000 0.000 0.278 67 E C 0.976 177.594 176.600 0.030 0.000 0.978 67 E CA 1.655 58.110 56.400 0.092 0.000 0.978 67 E CB -0.137 29.580 29.700 0.028 0.000 0.982 67 E HN 0.756 nan 8.360 nan 0.000 0.469 68 G N 4.504 113.280 108.800 -0.040 0.000 4.610 68 G HA2 -0.457 3.503 3.960 0.000 0.000 0.323 68 G HA3 -0.457 3.503 3.960 0.000 0.000 0.323 68 G C 1.182 176.094 174.900 0.020 0.000 1.377 68 G CA 0.440 45.522 45.100 -0.030 0.000 1.023 68 G HN 0.622 nan 8.290 nan 0.000 0.755 69 E N 0.721 120.940 120.200 0.031 0.000 2.187 69 E HA -0.112 4.238 4.350 0.000 0.000 0.199 69 E C 2.532 179.165 176.600 0.055 0.000 1.004 69 E CA 1.395 57.817 56.400 0.037 0.000 0.813 69 E CB -0.200 29.520 29.700 0.033 0.000 0.736 69 E HN 0.543 nan 8.360 nan 0.000 0.468 70 L N 0.104 121.384 121.223 0.096 0.000 1.971 70 L HA -0.142 4.198 4.340 0.000 0.000 0.208 70 L C 2.745 179.732 176.870 0.194 0.000 1.083 70 L CA 1.224 56.141 54.840 0.128 0.000 0.753 70 L CB -0.304 41.863 42.059 0.180 0.000 0.893 70 L HN 0.040 nan 8.230 nan 0.000 0.436 71 R N -0.231 120.470 120.500 0.336 0.000 2.204 71 R HA -0.247 4.093 4.340 0.000 0.000 0.253 71 R C 1.989 178.342 176.300 0.089 0.000 1.172 71 R CA 1.630 57.870 56.100 0.234 0.000 0.994 71 R CB -0.223 30.008 30.300 -0.115 0.000 0.874 71 R HN 0.579 nan 8.270 nan 0.000 0.462 72 A N 0.588 123.441 122.820 0.056 0.000 1.832 72 A HA -0.127 4.193 4.320 0.000 0.000 0.214 72 A C 1.961 179.568 177.584 0.038 0.000 1.204 72 A CA 1.226 53.281 52.037 0.031 0.000 0.606 72 A CB -0.614 18.398 19.000 0.020 0.000 0.849 72 A HN 0.337 nan 8.150 nan 0.000 0.445 73 E N 0.043 120.268 120.200 0.041 0.000 2.273 73 E HA -0.130 4.220 4.350 0.000 0.000 0.198 73 E C 2.074 178.698 176.600 0.040 0.000 1.002 73 E CA 1.053 57.474 56.400 0.035 0.000 0.828 73 E CB -0.287 29.431 29.700 0.030 0.000 0.747 73 E HN 0.337 nan 8.360 nan 0.000 0.491 74 V N 1.020 120.967 119.914 0.056 0.000 2.223 74 V HA -0.295 3.825 4.120 0.000 0.000 0.244 74 V C 2.431 178.552 176.094 0.045 0.000 1.045 74 V CA 2.137 64.472 62.300 0.059 0.000 1.000 74 V CB -0.820 31.071 31.823 0.114 0.000 0.635 74 V HN 0.323 nan 8.190 nan 0.000 0.445 75 A N -0.561 122.281 122.820 0.037 0.000 2.015 75 A HA -0.024 4.296 4.320 0.000 0.000 0.219 75 A C 2.360 179.963 177.584 0.032 0.000 1.163 75 A CA 1.797 53.846 52.037 0.019 0.000 0.646 75 A CB -0.703 18.301 19.000 0.006 0.000 0.806 75 A HN 0.613 nan 8.150 nan 0.000 0.448 76 A N 1.002 123.842 122.820 0.034 0.000 1.883 76 A HA -0.254 4.066 4.320 0.000 0.000 0.217 76 A C 1.936 179.548 177.584 0.047 0.000 1.186 76 A CA 1.827 53.885 52.037 0.034 0.000 0.624 76 A CB -0.691 18.327 19.000 0.029 0.000 0.822 76 A HN 0.594 nan 8.150 nan 0.000 0.444 77 N N 0.356 119.089 118.700 0.055 0.000 2.069 77 N HA -0.164 4.576 4.740 0.000 0.000 0.191 77 N C 1.752 177.335 175.510 0.123 0.000 1.031 77 N CA 1.797 54.890 53.050 0.072 0.000 0.852 77 N CB -0.589 37.943 38.487 0.075 0.000 1.018 77 N HN 0.618 nan 8.380 nan 0.000 0.423 78 I N 1.644 122.309 120.570 0.159 0.000 2.069 78 I HA -0.327 3.843 4.170 0.000 0.000 0.237 78 I C 2.271 178.520 176.117 0.219 0.000 1.053 78 I CA 1.546 63.002 61.300 0.259 0.000 1.311 78 I CB -0.355 37.662 38.000 0.030 0.000 1.030 78 I HN 0.112 nan 8.210 nan 0.000 0.398 79 K N 0.438 120.899 120.400 0.101 0.000 2.009 79 K HA -0.208 4.112 4.320 0.000 0.000 0.210 79 K C 2.226 178.856 176.600 0.050 0.000 1.049 79 K CA 1.363 57.689 56.287 0.065 0.000 0.929 79 K CB -0.352 32.170 32.500 0.037 0.000 0.714 79 K HN 0.206 nan 8.250 nan 0.000 0.440 80 R N 1.352 121.877 120.500 0.042 0.000 2.355 80 R HA -0.090 4.250 4.340 0.000 0.000 0.219 80 R C 0.951 177.256 176.300 0.008 0.000 1.107 80 R CA 0.679 56.793 56.100 0.023 0.000 1.021 80 R CB -0.131 30.182 30.300 0.022 0.000 0.852 80 R HN 0.172 nan 8.270 nan 0.000 0.475 81 L N 1.149 122.376 121.223 0.006 0.000 2.728 81 L HA 0.119 4.459 4.340 0.000 0.000 0.235 81 L C 1.740 178.590 176.870 -0.033 0.000 1.197 81 L CA -0.242 54.567 54.840 -0.052 0.000 0.992 81 L CB 0.445 42.395 42.059 -0.182 0.000 1.263 81 L HN 0.236 nan 8.230 nan 0.000 0.484 82 M N -1.154 118.446 119.600 0.001 0.000 2.382 82 M HA 0.067 4.547 4.480 0.000 0.000 0.247 82 M C 1.233 177.534 176.300 0.001 0.000 1.104 82 M CA 0.507 55.810 55.300 0.005 0.000 1.030 82 M CB -0.214 32.397 32.600 0.017 0.000 1.424 82 M HN 0.188 nan 8.290 nan 0.000 0.486 83 D N 3.050 123.449 120.400 -0.001 0.000 2.978 83 D HA -0.299 4.341 4.640 0.000 0.000 0.235 83 D C 1.529 177.830 176.300 0.001 0.000 1.081 83 D CA 2.543 56.543 54.000 -0.000 0.000 0.925 83 D CB -0.701 40.097 40.800 -0.003 0.000 1.070 83 D HN 0.512 nan 8.370 nan 0.000 0.494 84 I N -1.793 118.777 120.570 -0.000 0.000 4.779 84 I HA 0.338 4.508 4.170 0.000 0.000 0.339 84 I C 1.130 177.249 176.117 0.003 0.000 1.293 84 I CA 0.773 62.075 61.300 0.002 0.000 1.324 84 I CB 0.738 38.740 38.000 0.004 0.000 1.424 84 I HN 0.511 nan 8.210 nan 0.000 0.489 85 G N 3.105 111.903 108.800 -0.002 0.000 2.766 85 G HA2 -0.101 3.859 3.960 0.000 0.000 0.208 85 G HA3 -0.101 3.859 3.960 0.000 0.000 0.208 85 G C 0.105 175.005 174.900 -0.001 0.000 0.991 85 G CA -0.384 44.713 45.100 -0.005 0.000 1.212 85 G HN 0.284 nan 8.290 nan 0.000 0.617 86 C N 0.264 119.554 119.300 -0.017 0.000 2.633 86 C HA 0.614 5.074 4.460 0.000 0.000 0.345 86 C C 1.859 176.854 174.990 0.008 0.000 1.384 86 C CA -0.105 58.913 59.018 -0.000 0.000 2.418 86 C CB 0.105 27.829 27.740 -0.027 0.000 2.425 86 C HN 0.794 nan 8.230 nan 0.000 0.705 87 Y N 0.936 121.208 120.300 -0.046 0.000 2.133 87 Y HA -0.037 4.513 4.550 0.000 0.000 0.287 87 Y C 2.728 178.597 175.900 -0.052 0.000 1.134 87 Y CA 2.031 60.109 58.100 -0.037 0.000 1.133 87 Y CB -0.412 38.032 38.460 -0.026 0.000 0.987 87 Y HN 0.668 nan 8.280 nan 0.000 0.502 88 R N 0.052 120.424 120.500 -0.213 0.000 2.339 88 R HA 0.031 4.371 4.340 0.000 0.000 0.199 88 R C 1.985 178.021 176.300 -0.440 0.000 1.018 88 R CA 0.751 56.658 56.100 -0.321 0.000 1.036 88 R CB -0.536 29.691 30.300 -0.123 0.000 0.899 88 R HN 0.529 nan 8.270 nan 0.000 0.473 89 G N -0.324 108.283 108.800 -0.323 0.000 2.712 89 G HA2 0.050 4.010 3.960 0.000 0.000 0.212 89 G HA3 0.050 4.010 3.960 0.000 0.000 0.212 89 G C 0.509 175.317 174.900 -0.154 0.000 1.142 89 G CA -0.044 44.888 45.100 -0.280 0.000 0.789 89 G HN 0.103 nan 8.290 nan 0.000 0.535 90 L N -1.378 119.725 121.223 -0.200 0.000 2.770 90 L HA 0.379 4.719 4.340 0.000 0.000 0.229 90 L C 1.738 178.533 176.870 -0.125 0.000 1.173 90 L CA -1.200 53.552 54.840 -0.147 0.000 0.871 90 L CB 0.594 42.532 42.059 -0.202 0.000 1.682 90 L HN 0.130 nan 8.230 nan 0.000 0.523 91 R N -1.148 119.293 120.500 -0.098 0.000 2.351 91 R HA -0.367 3.973 4.340 0.000 0.000 0.152 91 R C 1.611 177.932 176.300 0.035 0.000 0.888 91 R CA 2.259 58.331 56.100 -0.047 0.000 1.886 91 R CB -2.087 28.165 30.300 -0.080 0.000 0.907 91 R HN 0.723 nan 8.270 nan 0.000 0.665 92 H N 0.432 119.445 119.070 -0.095 0.000 2.253 92 H HA 0.053 4.609 4.556 0.000 0.000 0.296 92 H C 2.136 177.435 175.328 -0.047 0.000 1.074 92 H CA 2.377 58.388 56.048 -0.062 0.000 1.263 92 H CB -0.140 29.585 29.762 -0.060 0.000 1.363 92 H HN 0.229 nan 8.280 nan 0.000 0.489 93 R N -0.179 120.376 120.500 0.091 0.000 2.310 93 R HA 0.128 4.468 4.340 0.000 0.000 0.202 93 R C 0.681 176.986 176.300 0.008 0.000 0.933 93 R CA 0.290 56.410 56.100 0.033 0.000 1.054 93 R CB 0.406 30.721 30.300 0.025 0.000 0.985 93 R HN -0.028 nan 8.270 nan 0.000 0.489 94 R N -1.057 119.444 120.500 0.001 0.000 2.629 94 R HA 0.251 4.591 4.340 0.000 0.000 0.408 94 R C -0.364 175.929 176.300 -0.012 0.000 1.057 94 R CA 0.163 56.258 56.100 -0.008 0.000 1.119 94 R CB 0.721 31.012 30.300 -0.015 0.000 1.403 94 R HN 0.161 nan 8.270 nan 0.000 0.576 95 G N 1.484 110.275 108.800 -0.016 0.000 2.369 95 G HA2 -0.265 3.695 3.960 0.000 0.000 0.286 95 G HA3 -0.265 3.695 3.960 0.000 0.000 0.286 95 G C -0.445 174.444 174.900 -0.019 0.000 0.938 95 G CA 0.811 45.898 45.100 -0.022 0.000 1.271 95 G HN 0.256 nan 8.290 nan 0.000 0.488 96 L N 0.262 121.473 121.223 -0.019 0.000 2.465 96 L HA 0.450 4.790 4.340 0.000 0.000 0.257 96 L C -2.160 174.705 176.870 -0.009 0.000 0.988 96 L CA -2.609 52.223 54.840 -0.013 0.000 0.827 96 L CB 2.852 44.904 42.059 -0.013 0.000 1.397 96 L HN -0.092 nan 8.230 nan 0.000 0.410 97 P HA -0.066 nan 4.420 nan 0.000 0.253 97 P C -0.030 177.281 177.300 0.019 0.000 1.159 97 P CA 0.192 63.298 63.100 0.009 0.000 0.779 97 P CB 0.106 31.815 31.700 0.014 0.000 0.745 98 V N 4.739 124.676 119.914 0.038 0.000 2.847 98 V HA 0.283 4.403 4.120 0.000 0.000 0.364 98 V C 1.029 177.163 176.094 0.066 0.000 1.374 98 V CA 0.274 62.617 62.300 0.072 0.000 1.542 98 V CB -1.254 30.700 31.823 0.218 0.000 1.471 98 V HN 0.544 nan 8.190 nan 0.000 0.557 99 R N 1.534 122.068 120.500 0.056 0.000 3.066 99 R HA 0.300 4.640 4.340 0.000 0.000 0.201 99 R C 0.510 176.849 176.300 0.065 0.000 1.606 99 R CA -0.003 56.134 56.100 0.062 0.000 1.062 99 R CB 1.073 31.401 30.300 0.048 0.000 1.545 99 R HN 0.721 nan 8.270 nan 0.000 0.543 100 G N 2.009 110.867 108.800 0.096 0.000 2.917 100 G HA2 -0.298 3.662 3.960 0.000 0.000 0.326 100 G HA3 -0.298 3.662 3.960 0.000 0.000 0.326 100 G C -0.020 174.915 174.900 0.059 0.000 0.175 100 G CA 0.633 45.789 45.100 0.093 0.000 1.239 100 G HN 0.644 nan 8.290 nan 0.000 0.426 101 Q N 1.050 120.883 119.800 0.055 0.000 2.024 101 Q HA 0.430 4.770 4.340 0.000 0.000 0.389 101 Q C -0.000 176.020 176.000 0.034 0.000 0.531 101 Q CA -0.742 55.083 55.803 0.038 0.000 0.818 101 Q CB 1.025 29.782 28.738 0.032 0.000 1.481 101 Q HN 0.589 nan 8.270 nan 0.000 0.197 102 R N 0.848 121.366 120.500 0.031 0.000 2.772 102 R HA 0.213 4.553 4.340 0.000 0.000 0.288 102 R C -1.083 175.232 176.300 0.026 0.000 1.365 102 R CA 0.036 56.152 56.100 0.027 0.000 1.023 102 R CB 1.608 31.920 30.300 0.020 0.000 1.261 102 R HN 0.437 nan 8.270 nan 0.000 0.422 103 T N 0.496 115.068 114.554 0.030 0.000 3.473 103 T HA 0.087 4.437 4.350 0.000 0.000 0.247 103 T C 0.696 175.408 174.700 0.021 0.000 1.010 103 T CA 0.297 62.412 62.100 0.026 0.000 0.940 103 T CB -0.080 68.808 68.868 0.032 0.000 1.068 103 T HN 0.241 nan 8.240 nan 0.000 0.604 104 R N 0.829 121.340 120.500 0.018 0.000 2.662 104 R HA 0.334 4.674 4.340 0.000 0.000 0.396 104 R C 0.341 176.648 176.300 0.012 0.000 1.096 104 R CA 0.203 56.312 56.100 0.014 0.000 1.081 104 R CB -0.278 30.030 30.300 0.014 0.000 1.382 104 R HN 0.624 nan 8.270 nan 0.000 0.580 105 T N -3.867 110.694 114.554 0.012 0.000 2.631 105 T HA 0.345 4.695 4.350 0.000 0.000 0.217 105 T C 0.389 175.095 174.700 0.009 0.000 0.958 105 T CA -0.531 61.575 62.100 0.010 0.000 1.308 105 T CB 0.397 69.270 68.868 0.010 0.000 1.866 105 T HN 0.015 nan 8.240 nan 0.000 0.429 106 N N 1.267 119.972 118.700 0.008 0.000 2.174 106 N HA 0.493 5.233 4.740 0.000 0.000 0.255 106 N C 0.917 176.432 175.510 0.007 0.000 1.279 106 N CA 0.987 54.041 53.050 0.007 0.000 0.935 106 N CB -0.501 37.990 38.487 0.007 0.000 1.013 106 N HN 1.283 nan 8.380 nan 0.000 0.427 107 A N -1.893 120.931 122.820 0.007 0.000 3.194 107 A HA -0.154 4.166 4.320 0.000 0.000 0.235 107 A C 0.734 178.320 177.584 0.003 0.000 1.339 107 A CA 0.437 52.477 52.037 0.006 0.000 0.930 107 A CB -2.088 16.917 19.000 0.008 0.000 1.101 107 A HN 0.378 nan 8.150 nan 0.000 0.713 108 R N 0.149 120.651 120.500 0.003 0.000 2.386 108 R HA 0.223 4.563 4.340 0.000 0.000 0.216 108 R C 1.461 177.761 176.300 -0.001 0.000 1.119 108 R CA 1.343 57.444 56.100 0.001 0.000 1.158 108 R CB -0.769 29.532 30.300 0.001 0.000 1.057 108 R HN 0.610 nan 8.270 nan 0.000 0.489 109 T N -1.600 112.954 114.554 -0.001 0.000 3.000 109 T HA 0.184 4.534 4.350 0.000 0.000 0.248 109 T C 1.450 176.147 174.700 -0.005 0.000 1.034 109 T CA 0.237 62.336 62.100 -0.001 0.000 1.060 109 T CB 0.443 69.312 68.868 0.001 0.000 0.983 109 T HN 0.182 nan 8.240 nan 0.000 0.482 110 R N 0.454 120.950 120.500 -0.006 0.000 2.250 110 R HA 0.285 4.625 4.340 0.000 0.000 0.194 110 R C 1.955 178.247 176.300 -0.013 0.000 0.927 110 R CA 0.290 56.383 56.100 -0.012 0.000 1.052 110 R CB 0.394 30.687 30.300 -0.012 0.000 1.055 110 R HN 0.233 nan 8.270 nan 0.000 0.537 111 K N 0.051 120.446 120.400 -0.008 0.000 2.017 111 K HA 0.152 4.472 4.320 0.000 0.000 0.207 111 K C 1.004 177.599 176.600 -0.008 0.000 1.035 111 K CA 1.066 57.348 56.287 -0.007 0.000 0.947 111 K CB 0.152 32.650 32.500 -0.004 0.000 0.749 111 K HN 0.188 nan 8.250 nan 0.000 0.443 112 G N 0.222 109.018 108.800 -0.006 0.000 2.352 112 G HA2 0.021 3.981 3.960 0.000 0.000 0.283 112 G HA3 0.021 3.981 3.960 0.000 0.000 0.283 112 G C -3.004 171.894 174.900 -0.003 0.000 1.308 112 G CA -1.035 44.062 45.100 -0.005 0.000 0.892 112 G HN -0.061 nan 8.290 nan 0.000 0.504 113 P HA 0.244 nan 4.420 nan 0.000 0.274 113 P C -0.421 176.878 177.300 -0.001 0.000 1.264 113 P CA -0.237 62.862 63.100 -0.002 0.000 0.795 113 P CB 0.381 32.079 31.700 -0.003 0.000 1.064 114 R N 0.558 121.058 120.500 -0.001 0.000 2.402 114 R HA 0.063 4.403 4.340 0.000 0.000 0.331 114 R C 0.987 177.287 176.300 -0.000 0.000 1.040 114 R CA 0.192 56.292 56.100 -0.000 0.000 0.980 114 R CB -0.241 30.059 30.300 0.000 0.000 0.967 114 R HN 0.369 nan 8.270 nan 0.000 0.440 115 K N 2.293 122.693 120.400 -0.000 0.000 2.665 115 K HA -0.024 4.296 4.320 0.000 0.000 0.214 115 K C 0.679 177.279 176.600 0.000 0.000 1.032 115 K CA 0.018 56.305 56.287 -0.000 0.000 1.198 115 K CB -0.043 32.457 32.500 -0.001 0.000 0.941 115 K HN 0.674 nan 8.250 nan 0.000 0.491 116 T N 0.817 115.372 114.554 0.001 0.000 1.610 116 T HA -0.329 4.021 4.350 0.000 0.000 0.089 116 T C 0.506 175.206 174.700 0.001 0.000 1.910 116 T CA 1.515 63.615 62.100 0.001 0.000 0.799 116 T CB -0.796 68.072 68.868 0.001 0.000 0.802 116 T HN 0.214 nan 8.240 nan 0.000 0.384 117 V N 0.390 120.304 119.914 0.001 0.000 4.697 117 V HA 0.110 4.230 4.120 0.000 0.000 0.409 117 V C 0.100 176.195 176.094 0.001 0.000 0.683 117 V CA 0.473 62.774 62.300 0.001 0.000 1.630 117 V CB -2.296 29.528 31.823 0.001 0.000 1.964 117 V HN 1.377 nan 8.190 nan 0.000 0.478 118 A N 2.984 125.805 122.820 0.001 0.000 2.507 118 A HA 1.095 5.415 4.320 0.000 0.000 0.284 118 A C 0.520 178.105 177.584 0.002 0.000 1.281 118 A CA -0.339 51.699 52.037 0.002 0.000 0.744 118 A CB 2.266 21.267 19.000 0.002 0.000 1.332 118 A HN 2.522 nan 8.150 nan 0.000 0.454 119 G N 0.449 109.250 108.800 0.002 0.000 2.936 119 G HA2 0.381 4.341 3.960 0.000 0.000 0.227 119 G HA3 0.381 4.341 3.960 0.000 0.000 0.227 119 G C -1.272 173.629 174.900 0.002 0.000 3.708 119 G CA -0.599 44.502 45.100 0.002 0.000 0.519 119 G HN 0.495 nan 8.290 nan 0.000 0.369 120 K N 1.838 122.239 120.400 0.002 0.000 2.274 120 K HA 0.437 4.757 4.320 0.000 0.000 0.262 120 K C 0.029 176.630 176.600 0.002 0.000 0.961 120 K CA -0.696 55.592 56.287 0.002 0.000 0.833 120 K CB 1.222 33.723 32.500 0.002 0.000 1.102 120 K HN 0.587 nan 8.250 nan 0.000 0.436 121 K N 3.645 124.045 120.400 0.001 0.000 2.499 121 K HA 0.325 4.645 4.320 0.000 0.000 0.215 121 K C -0.230 176.371 176.600 0.001 0.000 1.041 121 K CA -0.644 55.643 56.287 0.001 0.000 1.031 121 K CB 1.108 33.608 32.500 0.001 0.000 1.479 121 K HN 0.232 nan 8.250 nan 0.000 0.518 122 K N 0.987 121.388 120.400 0.001 0.000 2.132 122 K HA 0.286 4.606 4.320 0.000 0.000 0.240 122 K C 0.324 176.925 176.600 0.001 0.000 1.036 122 K CA -0.395 55.892 56.287 0.001 0.000 0.888 122 K CB 0.594 33.095 32.500 0.001 0.000 1.071 122 K HN 0.638 nan 8.250 nan 0.000 0.502 123 A N 2.194 125.015 122.820 0.001 0.000 2.445 123 A HA 0.146 4.466 4.320 0.000 0.000 0.242 123 A C -1.912 175.672 177.584 0.001 0.000 1.075 123 A CA -0.977 51.060 52.037 0.001 0.000 0.777 123 A CB -0.354 18.646 19.000 0.001 0.000 1.013 123 A HN 0.477 nan 8.150 nan 0.000 0.493 124 P HA 0.201 nan 4.420 nan 0.000 0.231 124 P C -0.325 176.975 177.300 0.001 0.000 1.756 124 P CA 0.221 63.322 63.100 0.001 0.000 0.990 124 P CB -0.049 31.651 31.700 0.001 0.000 1.973 125 R N 0.094 120.595 120.500 0.001 0.000 2.572 125 R HA 0.316 4.656 4.340 0.000 0.000 0.370 125 R C 0.526 176.827 176.300 0.001 0.000 1.005 125 R CA -0.058 56.043 56.100 0.001 0.000 1.146 125 R CB 0.581 30.882 30.300 0.001 0.000 1.390 125 R HN 0.104 nan 8.270 nan 0.000 0.553 126 K N 0.000 120.401 120.400 0.001 0.000 2.780 126 K HA 0.000 4.320 4.320 0.000 0.000 0.191 126 K CA 0.000 56.288 56.287 0.001 0.000 0.838 126 K CB 0.000 32.501 32.500 0.001 0.000 1.064 126 K HN 0.000 nan 8.250 nan 0.000 0.543