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 3m8c_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNTPEHMTAV VQRYVAALNA GDLDGIVALF ADDATVEDPV GSEPRSGTAA DATA SEQUENCE IREFYANSLK LPLAVELTQE VRAVANEAAF AFTVSFEYQG RKTVVAPINH DATA SEQUENCE FRFNGAGKVV SMRALFGEKN IHAG 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 0.000 176.281 176.300 -0.031 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 N N 2.038 120.716 118.700 -0.037 0.000 2.479 2 N HA 0.236 4.974 4.740 -0.003 0.000 0.257 2 N C -0.541 174.921 175.510 -0.080 0.000 1.232 2 N CA 0.469 53.475 53.050 -0.074 0.000 0.920 2 N CB 1.203 39.617 38.487 -0.122 0.000 1.105 2 N HN 0.698 nan 8.380 nan 0.000 0.444 3 T N -1.273 113.239 114.554 -0.069 0.000 2.904 3 T HA 0.208 4.557 4.350 -0.003 0.000 0.290 3 T C -1.568 173.078 174.700 -0.090 0.000 1.018 3 T CA -1.460 60.605 62.100 -0.057 0.000 1.075 3 T CB 1.548 70.395 68.868 -0.035 0.000 0.986 3 T HN 0.290 nan 8.240 nan 0.000 0.523 4 P HA -0.071 nan 4.420 nan 0.000 0.218 4 P C 0.998 178.238 177.300 -0.099 0.000 1.149 4 P CA 1.019 64.061 63.100 -0.096 0.000 0.817 4 P CB 0.180 31.848 31.700 -0.054 0.000 0.785 5 E N -1.025 119.137 120.200 -0.062 0.000 2.077 5 E HA -0.204 4.144 4.350 -0.003 0.000 0.193 5 E C 2.160 178.723 176.600 -0.062 0.000 0.989 5 E CA 1.139 57.508 56.400 -0.051 0.000 0.800 5 E CB -1.139 28.547 29.700 -0.023 0.000 0.746 5 E HN 0.434 nan 8.360 nan 0.000 0.452 6 H N -0.046 118.937 119.070 -0.144 0.000 2.353 6 H HA -0.010 4.546 4.556 -0.001 0.000 0.300 6 H C 1.800 176.989 175.328 -0.231 0.000 1.090 6 H CA 1.845 57.797 56.048 -0.159 0.000 1.327 6 H CB -0.049 29.613 29.762 -0.167 0.000 1.383 6 H HN 0.087 nan 8.280 nan 0.000 0.508 7 M N -0.553 118.739 119.600 -0.513 0.000 2.117 7 M HA -0.153 4.325 4.480 -0.003 0.000 0.262 7 M C 2.171 178.303 176.300 -0.280 0.000 1.065 7 M CA 1.997 56.868 55.300 -0.714 0.000 1.114 7 M CB -0.121 31.954 32.600 -0.874 0.000 1.361 7 M HN 0.296 nan 8.290 nan 0.000 0.408 8 T N 0.856 115.285 114.554 -0.208 0.000 2.746 8 T HA -0.094 4.254 4.350 -0.003 0.000 0.267 8 T C 1.929 176.543 174.700 -0.143 0.000 1.039 8 T CA 1.563 63.578 62.100 -0.141 0.000 1.142 8 T CB -0.340 68.469 68.868 -0.098 0.000 0.866 8 T HN 0.502 nan 8.240 nan 0.000 0.444 9 A N 0.927 123.657 122.820 -0.150 0.000 1.933 9 A HA -0.048 4.271 4.320 -0.003 0.000 0.218 9 A C 2.578 180.086 177.584 -0.127 0.000 1.175 9 A CA 1.294 53.258 52.037 -0.120 0.000 0.628 9 A CB -0.993 17.955 19.000 -0.087 0.000 0.814 9 A HN 0.358 nan 8.150 nan 0.000 0.444 10 V N -0.346 119.460 119.914 -0.180 0.000 2.295 10 V HA -0.235 3.884 4.120 -0.003 0.000 0.246 10 V C 2.586 178.680 176.094 0.000 0.000 1.049 10 V CA 1.961 64.208 62.300 -0.088 0.000 1.024 10 V CB -0.780 31.027 31.823 -0.028 0.000 0.648 10 V HN 0.381 nan 8.190 nan 0.000 0.447 11 V N -0.282 119.600 119.914 -0.053 0.000 2.287 11 V HA -0.378 3.740 4.120 -0.003 0.000 0.248 11 V C 2.466 178.412 176.094 -0.246 0.000 1.053 11 V CA 2.332 64.439 62.300 -0.322 0.000 1.027 11 V CB -0.831 30.568 31.823 -0.707 0.000 0.646 11 V HN 0.595 nan 8.190 nan 0.000 0.447 12 Q N -0.572 119.126 119.800 -0.171 0.000 2.096 12 Q HA -0.218 4.120 4.340 -0.003 0.000 0.204 12 Q C 2.485 178.450 176.000 -0.059 0.000 0.982 12 Q CA 1.700 57.437 55.803 -0.111 0.000 0.850 12 Q CB -0.250 28.437 28.738 -0.084 0.000 0.901 12 Q HN 0.553 nan 8.270 nan 0.000 0.422 13 R N -0.655 119.825 120.500 -0.033 0.000 2.092 13 R HA -0.165 4.174 4.340 -0.003 0.000 0.231 13 R C 2.110 178.427 176.300 0.028 0.000 1.119 13 R CA 1.335 57.430 56.100 -0.008 0.000 0.970 13 R CB -0.279 30.017 30.300 -0.006 0.000 0.864 13 R HN 0.302 nan 8.270 nan 0.000 0.440 14 Y N 1.014 121.263 120.300 -0.086 0.000 2.097 14 Y HA -0.268 4.281 4.550 -0.003 0.000 0.282 14 Y C 2.063 177.927 175.900 -0.061 0.000 1.152 14 Y CA 1.558 59.629 58.100 -0.050 0.000 1.136 14 Y CB -0.503 37.986 38.460 0.049 0.000 0.975 14 Y HN -0.235 nan 8.280 nan 0.000 0.498 15 V N 0.609 120.475 119.914 -0.080 0.000 2.332 15 V HA -0.377 3.742 4.120 -0.003 0.000 0.248 15 V C 2.674 178.694 176.094 -0.123 0.000 1.055 15 V CA 2.027 64.232 62.300 -0.159 0.000 1.038 15 V CB -1.630 30.126 31.823 -0.110 0.000 0.651 15 V HN 0.607 nan 8.190 nan 0.000 0.450 16 A N -0.269 122.504 122.820 -0.079 0.000 1.898 16 A HA -0.067 4.251 4.320 -0.003 0.000 0.216 16 A C 2.423 179.968 177.584 -0.066 0.000 1.181 16 A CA 1.947 53.951 52.037 -0.056 0.000 0.620 16 A CB -0.782 18.196 19.000 -0.036 0.000 0.819 16 A HN 0.577 nan 8.150 nan 0.000 0.442 17 A N -0.248 122.522 122.820 -0.083 0.000 1.933 17 A HA -0.048 4.271 4.320 -0.003 0.000 0.218 17 A C 2.162 179.673 177.584 -0.121 0.000 1.175 17 A CA 1.527 53.511 52.037 -0.089 0.000 0.628 17 A CB -0.602 18.349 19.000 -0.082 0.000 0.814 17 A HN 0.472 nan 8.150 nan 0.000 0.444 18 L N -0.253 120.853 121.223 -0.195 0.000 2.017 18 L HA -0.206 4.133 4.340 -0.003 0.000 0.208 18 L C 2.388 179.215 176.870 -0.073 0.000 1.073 18 L CA 1.283 56.024 54.840 -0.165 0.000 0.745 18 L CB -0.647 41.271 42.059 -0.236 0.000 0.894 18 L HN 0.373 nan 8.230 nan 0.000 0.432 19 N N 0.327 118.992 118.700 -0.059 0.000 2.104 19 N HA -0.165 4.574 4.740 -0.003 0.000 0.190 19 N C 1.747 177.247 175.510 -0.016 0.000 1.024 19 N CA 1.634 54.672 53.050 -0.020 0.000 0.853 19 N CB -0.209 38.270 38.487 -0.013 0.000 1.008 19 N HN 0.332 nan 8.380 nan 0.000 0.424 20 A N 0.204 123.008 122.820 -0.027 0.000 2.209 20 A HA 0.263 4.581 4.320 -0.003 0.000 0.212 20 A C 1.485 179.059 177.584 -0.017 0.000 1.158 20 A CA 0.988 53.014 52.037 -0.018 0.000 0.742 20 A CB -0.528 18.460 19.000 -0.020 0.000 0.790 20 A HN 0.356 nan 8.150 nan 0.000 0.472 21 G N 0.002 108.788 108.800 -0.023 0.000 2.198 21 G HA2 -0.273 3.685 3.960 -0.003 0.000 0.260 21 G HA3 -0.273 3.685 3.960 -0.003 0.000 0.260 21 G C -0.082 174.807 174.900 -0.019 0.000 1.025 21 G CA 0.502 45.591 45.100 -0.018 0.000 0.769 21 G HN 0.680 nan 8.290 nan 0.000 0.507 22 D N -0.017 120.365 120.400 -0.030 0.000 2.468 22 D HA 0.399 5.038 4.640 -0.003 0.000 0.218 22 D C 1.508 177.792 176.300 -0.026 0.000 1.155 22 D CA -0.705 53.281 54.000 -0.023 0.000 0.924 22 D CB 0.420 41.206 40.800 -0.024 0.000 1.029 22 D HN 0.082 nan 8.370 nan 0.000 0.515 23 L N 3.589 124.806 121.223 -0.009 0.000 2.017 23 L HA -0.079 4.259 4.340 -0.003 0.000 0.208 23 L C 1.354 178.229 176.870 0.008 0.000 1.073 23 L CA 1.843 56.685 54.840 0.004 0.000 0.745 23 L CB -0.353 41.723 42.059 0.028 0.000 0.894 23 L HN 0.295 nan 8.230 nan 0.000 0.432 24 D N -0.302 120.106 120.400 0.013 0.000 2.149 24 D HA -0.156 4.483 4.640 -0.003 0.000 0.198 24 D C 2.094 178.406 176.300 0.019 0.000 0.990 24 D CA 1.432 55.444 54.000 0.020 0.000 0.839 24 D CB -0.489 40.321 40.800 0.017 0.000 0.948 24 D HN 0.552 nan 8.370 nan 0.000 0.460 25 G N 0.722 109.526 108.800 0.006 0.000 2.422 25 G HA2 -0.194 3.765 3.960 -0.003 0.000 0.218 25 G HA3 -0.194 3.765 3.960 -0.003 0.000 0.218 25 G C 1.824 176.732 174.900 0.013 0.000 1.146 25 G CA 0.289 45.391 45.100 0.005 0.000 0.769 25 G HN 0.262 nan 8.290 nan 0.000 0.547 26 I N 0.251 120.812 120.570 -0.015 0.000 2.163 26 I HA -0.128 4.040 4.170 -0.003 0.000 0.240 26 I C 2.722 178.914 176.117 0.124 0.000 1.081 26 I CA 0.568 61.861 61.300 -0.011 0.000 1.353 26 I CB -0.253 37.586 38.000 -0.268 0.000 1.054 26 I HN 0.005 nan 8.210 nan 0.000 0.407 27 V N 1.076 121.040 119.914 0.083 0.000 2.626 27 V HA -0.218 3.900 4.120 -0.003 0.000 0.252 27 V C 2.598 178.804 176.094 0.186 0.000 1.067 27 V CA 1.623 64.019 62.300 0.159 0.000 1.081 27 V CB -0.925 30.949 31.823 0.085 0.000 0.686 27 V HN 0.487 nan 8.190 nan 0.000 0.468 28 A N -0.041 122.842 122.820 0.105 0.000 2.125 28 A HA -0.098 4.220 4.320 -0.003 0.000 0.219 28 A C 2.071 179.685 177.584 0.049 0.000 1.156 28 A CA 1.367 53.446 52.037 0.070 0.000 0.671 28 A CB -0.467 18.557 19.000 0.040 0.000 0.794 28 A HN 0.575 nan 8.150 nan 0.000 0.459 29 L N -2.060 119.182 121.223 0.030 0.000 2.395 29 L HA 0.121 4.460 4.340 -0.003 0.000 0.218 29 L C 0.124 176.785 176.870 -0.349 0.000 1.130 29 L CA -0.128 54.611 54.840 -0.169 0.000 0.826 29 L CB -0.269 41.604 42.059 -0.310 0.000 0.941 29 L HN 0.247 nan 8.230 nan 0.000 0.451 30 F N 0.395 120.260 119.950 -0.142 0.000 2.379 30 F HA 0.513 5.038 4.527 -0.002 0.000 0.332 30 F C 0.937 176.682 175.800 -0.092 0.000 1.096 30 F CA -1.008 56.897 58.000 -0.158 0.000 1.105 30 F CB 0.675 39.612 39.000 -0.104 0.000 1.189 30 F HN -0.192 nan 8.300 nan 0.000 0.515 31 A N 1.672 124.527 122.820 0.058 0.000 2.406 31 A HA 0.108 4.426 4.320 -0.003 0.000 0.243 31 A C 1.093 178.721 177.584 0.073 0.000 1.082 31 A CA -0.370 51.694 52.037 0.045 0.000 0.786 31 A CB 0.101 19.111 19.000 0.016 0.000 1.029 31 A HN 0.843 nan 8.150 nan 0.000 0.495 32 D N 0.125 120.554 120.400 0.047 0.000 2.264 32 D HA -0.116 4.523 4.640 -0.003 0.000 0.208 32 D C 0.327 176.645 176.300 0.029 0.000 0.966 32 D CA 1.506 55.529 54.000 0.039 0.000 0.864 32 D CB 0.037 40.854 40.800 0.028 0.000 0.933 32 D HN 0.744 nan 8.370 nan 0.000 0.499 33 D N 0.219 120.635 120.400 0.027 0.000 2.395 33 D HA 0.173 4.811 4.640 -0.003 0.000 0.226 33 D C 0.415 176.729 176.300 0.022 0.000 1.146 33 D CA -0.340 53.671 54.000 0.019 0.000 0.830 33 D CB -0.271 40.537 40.800 0.014 0.000 0.958 33 D HN -0.084 nan 8.370 nan 0.000 0.501 34 A N 0.563 123.409 122.820 0.044 0.000 2.406 34 A HA 0.541 4.859 4.320 -0.003 0.000 0.243 34 A C 0.655 178.249 177.584 0.017 0.000 1.082 34 A CA -0.075 52.002 52.037 0.067 0.000 0.786 34 A CB 0.176 19.303 19.000 0.212 0.000 1.029 34 A HN 0.366 nan 8.150 nan 0.000 0.495 35 T N -1.631 112.933 114.554 0.016 0.000 2.887 35 T HA 0.631 4.980 4.350 -0.003 0.000 0.288 35 T C -0.723 173.946 174.700 -0.052 0.000 1.021 35 T CA -0.705 61.373 62.100 -0.036 0.000 1.000 35 T CB 1.352 70.206 68.868 -0.024 0.000 1.034 35 T HN 0.597 nan 8.240 nan 0.000 0.467 36 V N 1.994 121.803 119.914 -0.175 0.000 2.495 36 V HA 0.573 4.692 4.120 -0.003 0.000 0.298 36 V C -0.244 175.685 176.094 -0.274 0.000 1.031 36 V CA -0.706 61.436 62.300 -0.264 0.000 0.871 36 V CB 1.533 32.992 31.823 -0.607 0.000 0.988 36 V HN 1.061 nan 8.190 nan 0.000 0.432 37 E N 3.861 123.963 120.200 -0.163 0.000 2.235 37 E HA 0.480 4.828 4.350 -0.003 0.000 0.252 37 E C -1.785 174.781 176.600 -0.057 0.000 0.886 37 E CA -0.394 55.942 56.400 -0.107 0.000 0.767 37 E CB 1.162 30.836 29.700 -0.044 0.000 1.205 37 E HN 0.720 nan 8.360 nan 0.000 0.421 38 D N 6.100 126.469 120.400 -0.052 0.000 2.419 38 D HA 0.190 4.828 4.640 -0.003 0.000 0.219 38 D C -2.728 173.698 176.300 0.210 0.000 1.349 38 D CA -1.418 52.658 54.000 0.126 0.000 0.964 38 D CB 1.784 42.703 40.800 0.198 0.000 1.463 38 D HN 0.226 nan 8.370 nan 0.000 0.573 39 P HA 0.138 nan 4.420 nan 0.000 0.274 39 P C 0.135 177.375 177.300 -0.101 0.000 1.237 39 P CA -0.471 62.559 63.100 -0.115 0.000 0.793 39 P CB 0.922 32.406 31.700 -0.360 0.000 0.977 40 V N 1.868 121.709 119.914 -0.123 0.000 2.681 40 V HA 0.137 4.256 4.120 -0.003 0.000 0.306 40 V C 1.886 177.921 176.094 -0.099 0.000 1.077 40 V CA 2.259 64.505 62.300 -0.089 0.000 1.224 40 V CB -0.517 31.254 31.823 -0.087 0.000 0.879 40 V HN 1.131 nan 8.190 nan 0.000 0.494 41 G N 3.465 112.224 108.800 -0.068 0.000 2.284 41 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.230 41 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.230 41 G C 0.542 175.412 174.900 -0.050 0.000 1.021 41 G CA 0.559 45.623 45.100 -0.061 0.000 0.619 41 G HN 1.347 nan 8.290 nan 0.000 0.510 42 S N 0.434 116.104 115.700 -0.050 0.000 2.633 42 S HA 0.540 5.008 4.470 -0.003 0.000 0.257 42 S C 0.091 174.673 174.600 -0.030 0.000 1.265 42 S CA 0.397 58.579 58.200 -0.031 0.000 0.980 42 S CB 1.012 64.204 63.200 -0.014 0.000 1.017 42 S HN 0.332 nan 8.310 nan 0.000 0.577 43 E N 2.227 122.413 120.200 -0.023 0.000 2.223 43 E HA 0.400 4.748 4.350 -0.003 0.000 0.282 43 E C -2.445 174.129 176.600 -0.043 0.000 1.046 43 E CA -2.036 54.347 56.400 -0.027 0.000 0.857 43 E CB 0.384 30.072 29.700 -0.019 0.000 1.055 43 E HN 0.424 nan 8.360 nan 0.000 0.409 44 P HA 0.066 nan 4.420 nan 0.000 0.267 44 P C -0.748 176.502 177.300 -0.083 0.000 1.205 44 P CA 0.023 63.079 63.100 -0.073 0.000 0.765 44 P CB 0.582 32.251 31.700 -0.052 0.000 0.828 45 R N 1.626 122.046 120.500 -0.134 0.000 2.265 45 R HA 0.525 4.863 4.340 -0.003 0.000 0.319 45 R C 0.039 176.270 176.300 -0.116 0.000 1.006 45 R CA -0.417 55.612 56.100 -0.118 0.000 0.880 45 R CB 0.978 31.195 30.300 -0.138 0.000 1.077 45 R HN 0.345 nan 8.270 nan 0.000 0.454 46 S N 1.666 117.324 115.700 -0.071 0.000 2.478 46 S HA 0.707 5.176 4.470 -0.003 0.000 0.312 46 S C -0.338 174.238 174.600 -0.039 0.000 1.094 46 S CA 0.158 58.327 58.200 -0.052 0.000 1.081 46 S CB 1.403 64.582 63.200 -0.034 0.000 1.007 46 S HN 0.930 nan 8.310 nan 0.000 0.475 47 G N 3.216 111.995 108.800 -0.034 0.000 2.690 47 G HA2 -0.170 3.789 3.960 -0.003 0.000 0.686 47 G HA3 -0.170 3.789 3.960 -0.003 0.000 0.686 47 G C 0.466 175.353 174.900 -0.023 0.000 1.277 47 G CA -0.219 44.870 45.100 -0.019 0.000 0.799 47 G HN 0.706 nan 8.290 nan 0.000 0.613 48 T N 1.016 115.567 114.554 -0.005 0.000 2.699 48 T HA -0.040 4.308 4.350 -0.003 0.000 0.268 48 T C 2.901 177.602 174.700 0.001 0.000 1.036 48 T CA 3.134 65.235 62.100 0.002 0.000 1.147 48 T CB -0.456 68.424 68.868 0.018 0.000 0.862 48 T HN 1.679 nan 8.240 nan 0.000 0.446 49 A N 1.380 124.201 122.820 0.001 0.000 1.877 49 A HA 0.186 4.504 4.320 -0.003 0.000 0.216 49 A C 2.653 180.239 177.584 0.003 0.000 1.186 49 A CA 1.823 53.863 52.037 0.005 0.000 0.620 49 A CB -1.097 17.905 19.000 0.003 0.000 0.822 49 A HN 0.523 nan 8.150 nan 0.000 0.443 50 A N -0.307 122.507 122.820 -0.010 0.000 1.969 50 A HA 0.014 4.332 4.320 -0.003 0.000 0.218 50 A C 2.104 179.679 177.584 -0.016 0.000 1.169 50 A CA 1.319 53.348 52.037 -0.013 0.000 0.635 50 A CB -0.534 18.447 19.000 -0.031 0.000 0.810 50 A HN 0.494 nan 8.150 nan 0.000 0.445 51 I N -0.968 119.573 120.570 -0.049 0.000 2.163 51 I HA -0.245 3.924 4.170 -0.003 0.000 0.240 51 I C 2.709 178.874 176.117 0.079 0.000 1.081 51 I CA 1.721 62.976 61.300 -0.076 0.000 1.353 51 I CB -0.332 37.549 38.000 -0.199 0.000 1.054 51 I HN 0.376 nan 8.210 nan 0.000 0.407 52 R N 0.920 121.462 120.500 0.071 0.000 2.105 52 R HA -0.247 4.091 4.340 -0.003 0.000 0.239 52 R C 2.158 178.519 176.300 0.101 0.000 1.135 52 R CA 1.839 58.005 56.100 0.110 0.000 0.967 52 R CB -0.071 30.266 30.300 0.062 0.000 0.861 52 R HN 0.199 nan 8.270 nan 0.000 0.442 53 E N -0.291 119.945 120.200 0.060 0.000 2.216 53 E HA -0.132 4.216 4.350 -0.003 0.000 0.192 53 E C 1.468 178.076 176.600 0.014 0.000 0.988 53 E CA 0.812 57.231 56.400 0.031 0.000 0.834 53 E CB -0.319 29.389 29.700 0.013 0.000 0.772 53 E HN 0.406 nan 8.360 nan 0.000 0.479 54 F N -0.282 119.582 119.950 -0.143 0.000 2.102 54 F HA -0.238 4.287 4.527 -0.003 0.000 0.298 54 F C 1.458 177.079 175.800 -0.298 0.000 1.105 54 F CA 1.562 59.407 58.000 -0.259 0.000 1.239 54 F CB -0.333 38.433 39.000 -0.391 0.000 0.991 54 F HN 0.060 nan 8.300 nan 0.000 0.474 55 Y N 0.410 120.749 120.300 0.064 0.000 2.200 55 Y HA -0.034 4.514 4.550 -0.003 0.000 0.290 55 Y C 2.649 178.487 175.900 -0.105 0.000 1.137 55 Y CA 1.109 59.187 58.100 -0.037 0.000 1.163 55 Y CB -1.389 37.119 38.460 0.081 0.000 0.988 55 Y HN 0.166 nan 8.280 nan 0.000 0.518 56 A N 0.400 123.256 122.820 0.060 0.000 1.933 56 A HA -0.219 4.100 4.320 -0.003 0.000 0.218 56 A C 2.074 179.613 177.584 -0.076 0.000 1.175 56 A CA 1.932 53.969 52.037 0.001 0.000 0.628 56 A CB -0.676 18.327 19.000 0.005 0.000 0.814 56 A HN 0.428 nan 8.150 nan 0.000 0.444 57 N N 0.381 118.997 118.700 -0.139 0.000 2.120 57 N HA -0.098 4.641 4.740 -0.003 0.000 0.188 57 N C 1.959 177.313 175.510 -0.260 0.000 1.024 57 N CA 1.641 54.571 53.050 -0.200 0.000 0.852 57 N CB -0.550 37.798 38.487 -0.231 0.000 1.003 57 N HN 0.437 nan 8.380 nan 0.000 0.424 58 S N 0.906 116.402 115.700 -0.340 0.000 2.368 58 S HA 0.012 4.481 4.470 -0.003 0.000 0.225 58 S C 1.807 176.290 174.600 -0.195 0.000 1.030 58 S CA 0.664 58.669 58.200 -0.326 0.000 0.999 58 S CB -0.173 62.852 63.200 -0.293 0.000 0.844 58 S HN 0.289 nan 8.310 nan 0.000 0.459 59 L N 1.013 122.170 121.223 -0.111 0.000 2.599 59 L HA 0.118 4.456 4.340 -0.003 0.000 0.230 59 L C 1.860 178.686 176.870 -0.074 0.000 1.141 59 L CA 0.339 55.140 54.840 -0.065 0.000 0.877 59 L CB -0.337 41.712 42.059 -0.018 0.000 1.009 59 L HN 0.216 nan 8.230 nan 0.000 0.447 60 K N 0.407 120.741 120.400 -0.110 0.000 2.281 60 K HA -0.026 4.293 4.320 -0.003 0.000 0.203 60 K C 0.459 177.009 176.600 -0.082 0.000 1.046 60 K CA 0.840 57.068 56.287 -0.099 0.000 0.938 60 K CB 0.072 32.489 32.500 -0.138 0.000 0.737 60 K HN 0.289 nan 8.250 nan 0.000 0.458 61 L N 1.059 122.222 121.223 -0.100 0.000 2.342 61 L HA 0.353 4.691 4.340 -0.003 0.000 0.271 61 L C -2.491 174.379 176.870 -0.001 0.000 1.008 61 L CA -2.676 52.144 54.840 -0.033 0.000 0.818 61 L CB 1.573 43.598 42.059 -0.055 0.000 1.296 61 L HN -0.238 nan 8.230 nan 0.000 0.427 62 P HA 0.222 nan 4.420 nan 0.000 0.271 62 P C -1.059 176.293 177.300 0.088 0.000 1.220 62 P CA 0.070 63.201 63.100 0.052 0.000 0.768 62 P CB 0.519 32.254 31.700 0.058 0.000 0.848 63 L N 1.996 123.261 121.223 0.070 0.000 2.334 63 L HA 0.767 5.105 4.340 -0.003 0.000 0.273 63 L C 0.126 177.049 176.870 0.089 0.000 1.013 63 L CA -1.022 53.883 54.840 0.108 0.000 0.816 63 L CB 1.981 44.086 42.059 0.078 0.000 1.278 63 L HN 0.295 nan 8.230 nan 0.000 0.431 64 A N 2.932 125.817 122.820 0.108 0.000 2.310 64 A HA 0.734 5.052 4.320 -0.003 0.000 0.304 64 A C -0.916 176.731 177.584 0.105 0.000 1.231 64 A CA -0.438 51.648 52.037 0.081 0.000 0.799 64 A CB 1.070 20.108 19.000 0.064 0.000 1.162 64 A HN 0.372 nan 8.150 nan 0.000 0.486 65 V N 3.244 123.218 119.914 0.099 0.000 2.540 65 V HA 0.643 4.762 4.120 -0.003 0.000 0.302 65 V C -0.402 175.770 176.094 0.130 0.000 1.035 65 V CA -0.499 61.894 62.300 0.154 0.000 0.873 65 V CB 1.552 33.450 31.823 0.125 0.000 0.992 65 V HN 1.003 nan 8.190 nan 0.000 0.428 66 E N 4.787 125.100 120.200 0.189 0.000 2.308 66 E HA 0.598 4.947 4.350 -0.003 0.000 0.275 66 E C -1.416 175.314 176.600 0.217 0.000 0.890 66 E CA -0.999 55.490 56.400 0.148 0.000 0.754 66 E CB 2.252 32.012 29.700 0.100 0.000 1.207 66 E HN 0.454 nan 8.360 nan 0.000 0.426 67 L N 2.179 123.502 121.223 0.166 0.000 2.456 67 L HA 0.117 4.456 4.340 -0.003 0.000 0.272 67 L C 1.203 178.169 176.870 0.160 0.000 1.189 67 L CA 0.414 55.374 54.840 0.201 0.000 0.846 67 L CB 0.430 42.549 42.059 0.100 0.000 1.111 67 L HN 0.892 nan 8.230 nan 0.000 0.475 68 T N -1.566 113.094 114.554 0.177 0.000 3.044 68 T HA 0.285 4.633 4.350 -0.003 0.000 0.260 68 T C 0.435 175.190 174.700 0.092 0.000 1.019 68 T CA -0.218 61.952 62.100 0.116 0.000 0.921 68 T CB 0.478 69.406 68.868 0.100 0.000 1.053 68 T HN 0.643 nan 8.240 nan 0.000 0.533 69 Q N 0.693 120.556 119.800 0.106 0.000 2.685 69 Q HA 0.300 4.638 4.340 -0.003 0.000 0.301 69 Q C -1.349 174.701 176.000 0.082 0.000 0.924 69 Q CA -1.156 54.696 55.803 0.081 0.000 0.755 69 Q CB 1.888 30.674 28.738 0.080 0.000 1.470 69 Q HN 0.568 nan 8.270 nan 0.000 0.434 70 E N 0.198 120.434 120.200 0.060 0.000 2.418 70 E HA 0.199 4.547 4.350 -0.003 0.000 0.261 70 E C -0.519 176.120 176.600 0.065 0.000 1.070 70 E CA -0.295 56.133 56.400 0.046 0.000 0.931 70 E CB 0.542 30.261 29.700 0.032 0.000 0.954 70 E HN 0.167 nan 8.360 nan 0.000 0.439 71 V N 2.212 122.151 119.914 0.042 0.000 2.686 71 V HA 0.145 4.263 4.120 -0.003 0.000 0.295 71 V C 0.300 176.428 176.094 0.056 0.000 1.055 71 V CA -0.264 62.069 62.300 0.055 0.000 1.050 71 V CB 0.833 32.640 31.823 -0.026 0.000 0.984 71 V HN 0.577 nan 8.190 nan 0.000 0.482 72 R N 2.682 123.233 120.500 0.086 0.000 2.407 72 R HA 0.819 5.157 4.340 -0.003 0.000 0.303 72 R C -0.445 175.894 176.300 0.064 0.000 0.981 72 R CA -0.212 55.930 56.100 0.070 0.000 0.905 72 R CB 1.669 32.020 30.300 0.086 0.000 1.099 72 R HN 0.941 nan 8.270 nan 0.000 0.459 73 A N 1.359 124.201 122.820 0.037 0.000 2.491 73 A HA 0.676 4.994 4.320 -0.003 0.000 0.293 73 A C -1.614 175.976 177.584 0.010 0.000 1.047 73 A CA -0.670 51.377 52.037 0.016 0.000 0.735 73 A CB 1.651 20.628 19.000 -0.037 0.000 1.281 73 A HN 0.489 nan 8.150 nan 0.000 0.398 74 V N 1.566 121.494 119.914 0.023 0.000 3.108 74 V HA 0.624 4.742 4.120 -0.003 0.000 0.287 74 V C 0.382 176.497 176.094 0.035 0.000 1.436 74 V CA 0.701 63.014 62.300 0.022 0.000 1.001 74 V CB 1.672 33.516 31.823 0.035 0.000 1.141 74 V HN 2.886 nan 8.190 nan 0.000 0.443 75 A N 5.058 127.892 122.820 0.023 0.000 2.640 75 A HA -0.153 4.165 4.320 -0.003 0.000 0.300 75 A C 0.952 178.573 177.584 0.062 0.000 1.499 75 A CA 1.499 53.559 52.037 0.038 0.000 0.759 75 A CB -2.024 17.005 19.000 0.048 0.000 1.048 75 A HN 2.063 nan 8.150 nan 0.000 0.450 76 N N -1.919 116.809 118.700 0.046 0.000 2.948 76 N HA -0.150 4.589 4.740 -0.003 0.000 0.239 76 N C -0.204 175.440 175.510 0.224 0.000 0.954 76 N CA 1.944 55.055 53.050 0.102 0.000 0.941 76 N CB -0.994 37.565 38.487 0.120 0.000 1.101 76 N HN 1.017 nan 8.380 nan 0.000 0.579 77 E N -0.352 119.949 120.200 0.169 0.000 2.317 77 E HA 0.810 5.158 4.350 -0.003 0.000 0.270 77 E C -0.662 176.026 176.600 0.147 0.000 0.885 77 E CA -0.695 55.817 56.400 0.185 0.000 0.760 77 E CB 2.245 32.060 29.700 0.193 0.000 1.227 77 E HN 0.242 nan 8.360 nan 0.000 0.434 78 A N 1.126 124.039 122.820 0.156 0.000 2.454 78 A HA 0.897 5.215 4.320 -0.003 0.000 0.302 78 A C -1.452 176.184 177.584 0.086 0.000 1.079 78 A CA -0.506 51.621 52.037 0.151 0.000 0.731 78 A CB 1.813 20.966 19.000 0.255 0.000 1.299 78 A HN 0.581 nan 8.150 nan 0.000 0.413 79 A N 0.650 123.565 122.820 0.158 0.000 2.449 79 A HA 0.914 5.232 4.320 -0.003 0.000 0.302 79 A C -1.034 176.697 177.584 0.245 0.000 1.048 79 A CA -0.501 51.620 52.037 0.140 0.000 0.708 79 A CB 0.819 19.911 19.000 0.154 0.000 1.274 79 A HN 1.876 nan 8.150 nan 0.000 0.410 80 F N -0.491 119.454 119.950 -0.009 0.000 2.601 80 F HA 0.866 5.392 4.527 -0.003 0.000 0.309 80 F C -0.144 175.777 175.800 0.201 0.000 1.089 80 F CA -1.223 56.803 58.000 0.044 0.000 0.940 80 F CB 1.327 40.296 39.000 -0.052 0.000 1.273 80 F HN 0.788 nan 8.300 nan 0.000 0.450 81 A N 2.864 125.892 122.820 0.348 0.000 2.324 81 A HA 0.950 5.268 4.320 -0.003 0.000 0.330 81 A C -1.253 176.607 177.584 0.459 0.000 1.165 81 A CA -0.521 51.687 52.037 0.284 0.000 0.813 81 A CB 0.697 19.782 19.000 0.141 0.000 1.197 81 A HN 1.331 nan 8.150 nan 0.000 0.484 82 F N -0.925 119.091 119.950 0.110 0.000 2.858 82 F HA 0.757 5.283 4.527 -0.002 0.000 0.319 82 F C -0.493 175.353 175.800 0.076 0.000 1.166 82 F CA -0.400 57.677 58.000 0.129 0.000 0.899 82 F CB 1.010 40.150 39.000 0.233 0.000 1.332 82 F HN 0.673 nan 8.300 nan 0.000 0.461 83 T N -0.053 114.584 114.554 0.139 0.000 2.863 83 T HA 0.733 5.082 4.350 -0.003 0.000 0.285 83 T C -1.526 173.273 174.700 0.165 0.000 1.009 83 T CA -0.769 61.327 62.100 -0.007 0.000 0.989 83 T CB 1.503 70.380 68.868 0.015 0.000 1.004 83 T HN 1.601 nan 8.240 nan 0.000 0.455 84 V N 1.605 121.568 119.914 0.081 0.000 2.588 84 V HA 0.787 4.905 4.120 -0.003 0.000 0.304 84 V C -0.952 175.212 176.094 0.117 0.000 1.042 84 V CA -0.242 62.167 62.300 0.182 0.000 0.877 84 V CB 1.924 33.915 31.823 0.280 0.000 0.996 84 V HN 1.164 nan 8.190 nan 0.000 0.425 85 S N 6.669 122.444 115.700 0.124 0.000 2.542 85 S HA 0.957 5.425 4.470 -0.003 0.000 0.293 85 S C -0.997 173.680 174.600 0.128 0.000 1.089 85 S CA -0.432 57.761 58.200 -0.013 0.000 0.961 85 S CB 1.599 64.793 63.200 -0.011 0.000 1.062 85 S HN 1.016 nan 8.310 nan 0.000 0.483 86 F N -0.524 119.434 119.950 0.014 0.000 2.741 86 F HA 0.805 5.330 4.527 -0.003 0.000 0.313 86 F C -1.011 174.809 175.800 0.033 0.000 1.153 86 F CA -0.976 57.036 58.000 0.021 0.000 0.931 86 F CB 1.331 40.337 39.000 0.011 0.000 1.335 86 F HN 0.523 nan 8.300 nan 0.000 0.460 87 E N 0.646 121.008 120.200 0.269 0.000 2.304 87 E HA 0.429 4.778 4.350 -0.003 0.000 0.277 87 E C -2.524 174.248 176.600 0.287 0.000 0.898 87 E CA -0.814 55.682 56.400 0.161 0.000 0.764 87 E CB 2.603 32.346 29.700 0.071 0.000 1.216 87 E HN 0.723 nan 8.360 nan 0.000 0.419 88 Y N 4.379 124.740 120.300 0.102 0.000 2.331 88 Y HA 0.193 4.741 4.550 -0.003 0.000 0.326 88 Y C -0.834 175.092 175.900 0.042 0.000 1.020 88 Y CA -0.652 57.498 58.100 0.082 0.000 1.136 88 Y CB 1.113 39.638 38.460 0.108 0.000 1.157 88 Y HN 0.582 nan 8.280 nan 0.000 0.444 89 Q N 4.402 123.939 119.800 -0.438 0.000 2.463 89 Q HA -0.203 4.135 4.340 -0.003 0.000 0.299 89 Q C 1.130 177.024 176.000 -0.177 0.000 1.353 89 Q CA 1.437 57.004 55.803 -0.394 0.000 0.828 89 Q CB -1.831 26.548 28.738 -0.598 0.000 1.157 89 Q HN 1.596 nan 8.270 nan 0.000 0.436 90 G N 0.182 108.923 108.800 -0.099 0.000 2.196 90 G HA2 -0.407 3.551 3.960 -0.003 0.000 0.268 90 G HA3 -0.407 3.551 3.960 -0.003 0.000 0.268 90 G C 0.186 175.060 174.900 -0.043 0.000 0.975 90 G CA 0.824 45.891 45.100 -0.055 0.000 0.648 90 G HN 0.466 nan 8.290 nan 0.000 0.538 91 R N 0.710 121.189 120.500 -0.035 0.000 2.221 91 R HA 0.512 4.851 4.340 -0.003 0.000 0.327 91 R C -0.086 176.194 176.300 -0.033 0.000 1.033 91 R CA -0.518 55.565 56.100 -0.028 0.000 0.887 91 R CB 0.329 30.629 30.300 -0.001 0.000 1.057 91 R HN 0.232 nan 8.270 nan 0.000 0.455 92 K N 2.767 123.112 120.400 -0.091 0.000 2.185 92 K HA 0.287 4.606 4.320 -0.003 0.000 0.269 92 K C -0.883 175.548 176.600 -0.282 0.000 0.987 92 K CA -0.514 55.678 56.287 -0.158 0.000 0.865 92 K CB 2.186 34.619 32.500 -0.111 0.000 1.090 92 K HN 0.464 nan 8.250 nan 0.000 0.450 93 T N 1.567 115.806 114.554 -0.525 0.000 2.824 93 T HA 0.382 4.730 4.350 -0.003 0.000 0.282 93 T C -0.759 173.572 174.700 -0.616 0.000 0.993 93 T CA -0.846 60.879 62.100 -0.625 0.000 0.967 93 T CB 1.358 69.708 68.868 -0.863 0.000 0.960 93 T HN 0.404 nan 8.240 nan 0.000 0.441 94 V N 0.979 120.717 119.914 -0.292 0.000 2.495 94 V HA 0.939 5.058 4.120 -0.003 0.000 0.298 94 V C -0.600 175.428 176.094 -0.110 0.000 1.031 94 V CA -0.833 61.364 62.300 -0.172 0.000 0.871 94 V CB 1.473 33.261 31.823 -0.059 0.000 0.988 94 V HN 0.625 nan 8.190 nan 0.000 0.432 95 V N 3.124 122.971 119.914 -0.111 0.000 2.680 95 V HA 0.886 5.005 4.120 -0.003 0.000 0.309 95 V C 0.418 176.377 176.094 -0.225 0.000 1.052 95 V CA -0.095 62.117 62.300 -0.147 0.000 0.908 95 V CB 1.911 33.602 31.823 -0.219 0.000 1.001 95 V HN 1.324 nan 8.190 nan 0.000 0.431 96 A N 5.430 128.116 122.820 -0.224 0.000 2.842 96 A HA 0.821 5.140 4.320 -0.003 0.000 0.339 96 A C -2.739 174.660 177.584 -0.308 0.000 1.177 96 A CA -1.359 50.516 52.037 -0.271 0.000 0.797 96 A CB 0.303 19.229 19.000 -0.125 0.000 1.094 96 A HN 0.623 nan 8.150 nan 0.000 0.474 97 P HA 0.579 nan 4.420 nan 0.000 0.282 97 P C -0.493 176.643 177.300 -0.272 0.000 1.287 97 P CA -0.508 62.390 63.100 -0.336 0.000 0.792 97 P CB 0.882 32.334 31.700 -0.413 0.000 1.163 98 I N 1.096 121.637 120.570 -0.048 0.000 2.418 98 I HA 0.321 4.489 4.170 -0.003 0.000 0.287 98 I C -0.171 175.928 176.117 -0.029 0.000 1.008 98 I CA -0.608 60.680 61.300 -0.019 0.000 1.104 98 I CB 1.545 39.547 38.000 0.003 0.000 1.264 98 I HN 0.201 nan 8.210 nan 0.000 0.438 99 N N 4.015 122.557 118.700 -0.262 0.000 2.477 99 N HA 0.415 5.153 4.740 -0.003 0.000 0.284 99 N C -0.897 174.368 175.510 -0.408 0.000 1.182 99 N CA -0.408 52.393 53.050 -0.416 0.000 0.949 99 N CB 1.070 38.968 38.487 -0.982 0.000 1.204 99 N HN 0.497 nan 8.380 nan 0.000 0.526 100 H N 1.153 120.076 119.070 -0.244 0.000 2.667 100 H HA 0.387 4.941 4.556 -0.003 0.000 0.353 100 H C -1.292 174.106 175.328 0.117 0.000 1.072 100 H CA -0.358 55.644 56.048 -0.076 0.000 1.214 100 H CB 0.621 30.389 29.762 0.010 0.000 1.600 100 H HN 0.252 nan 8.280 nan 0.000 0.527 101 F N 3.017 122.717 119.950 -0.416 0.000 2.480 101 F HA 0.474 4.999 4.527 -0.003 0.000 0.329 101 F C 0.590 176.071 175.800 -0.532 0.000 1.091 101 F CA -0.864 56.886 58.000 -0.416 0.000 0.972 101 F CB 1.506 40.250 39.000 -0.426 0.000 1.150 101 F HN 0.458 nan 8.300 nan 0.000 0.467 102 R N 1.896 122.319 120.500 -0.129 0.000 2.711 102 R HA 0.692 5.030 4.340 -0.003 0.000 0.284 102 R C -1.883 174.319 176.300 -0.163 0.000 0.968 102 R CA -0.428 55.672 56.100 0.000 0.000 0.924 102 R CB 1.153 31.525 30.300 0.120 0.000 1.162 102 R HN 0.434 nan 8.270 nan 0.000 0.465 103 F N 2.434 122.370 119.950 -0.025 0.000 2.508 103 F HA 0.336 4.862 4.527 -0.002 0.000 0.325 103 F C 0.394 176.187 175.800 -0.012 0.000 1.090 103 F CA -0.763 57.211 58.000 -0.043 0.000 0.945 103 F CB 1.560 40.554 39.000 -0.011 0.000 1.156 103 F HN 0.633 nan 8.300 nan 0.000 0.463 104 N N 0.324 119.110 118.700 0.144 0.000 2.418 104 N HA 0.300 5.038 4.740 -0.003 0.000 0.283 104 N C 1.114 176.681 175.510 0.096 0.000 1.267 104 N CA -0.224 52.882 53.050 0.093 0.000 0.975 104 N CB -0.044 38.470 38.487 0.045 0.000 1.167 104 N HN 0.624 nan 8.380 nan 0.000 0.581 105 G N -1.441 107.391 108.800 0.053 0.000 2.448 105 G HA2 -0.131 3.827 3.960 -0.003 0.000 0.219 105 G HA3 -0.131 3.827 3.960 -0.003 0.000 0.219 105 G C 1.144 176.050 174.900 0.011 0.000 1.127 105 G CA 0.894 46.011 45.100 0.029 0.000 0.766 105 G HN 0.809 nan 8.290 nan 0.000 0.552 106 A N -0.190 122.641 122.820 0.019 0.000 2.239 106 A HA 0.435 4.754 4.320 -0.003 0.000 0.209 106 A C 2.085 179.672 177.584 0.005 0.000 1.171 106 A CA 1.332 53.369 52.037 0.001 0.000 0.768 106 A CB -0.558 18.447 19.000 0.008 0.000 0.790 106 A HN 1.571 nan 8.150 nan 0.000 0.478 107 G N -1.051 107.791 108.800 0.070 0.000 2.143 107 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.249 107 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.249 107 G C 0.113 175.257 174.900 0.407 0.000 0.981 107 G CA 0.481 45.708 45.100 0.213 0.000 0.665 107 G HN 0.422 nan 8.290 nan 0.000 0.528 108 K N 0.210 120.718 120.400 0.181 0.000 2.098 108 K HA 0.606 4.924 4.320 -0.003 0.000 0.258 108 K C 0.613 177.084 176.600 -0.214 0.000 0.973 108 K CA -0.808 55.483 56.287 0.007 0.000 0.898 108 K CB 1.869 34.352 32.500 -0.028 0.000 1.057 108 K HN 0.094 nan 8.250 nan 0.000 0.447 109 V N 2.883 122.425 119.914 -0.620 0.000 2.479 109 V HA -0.025 4.093 4.120 -0.003 0.000 0.281 109 V C 1.475 177.305 176.094 -0.440 0.000 1.031 109 V CA -0.065 61.649 62.300 -0.977 0.000 1.038 109 V CB 0.663 31.433 31.823 -1.755 0.000 0.981 109 V HN 0.649 nan 8.190 nan 0.000 0.478 110 V N 1.681 121.428 119.914 -0.279 0.000 3.644 110 V HA 0.371 4.489 4.120 -0.003 0.000 0.267 110 V C 0.664 176.744 176.094 -0.024 0.000 1.277 110 V CA 0.611 62.863 62.300 -0.081 0.000 1.096 110 V CB 0.548 32.353 31.823 -0.029 0.000 0.828 110 V HN 0.698 nan 8.190 nan 0.000 0.446 111 S N 0.959 116.622 115.700 -0.062 0.000 2.543 111 S HA 0.708 5.176 4.470 -0.003 0.000 0.271 111 S C -1.242 173.409 174.600 0.084 0.000 1.148 111 S CA -0.542 57.682 58.200 0.040 0.000 0.914 111 S CB 1.803 65.053 63.200 0.084 0.000 1.096 111 S HN 0.425 nan 8.310 nan 0.000 0.471 112 M N 4.809 124.521 119.600 0.187 0.000 2.326 112 M HA 0.554 5.033 4.480 -0.003 0.000 0.292 112 M C -1.916 174.510 176.300 0.210 0.000 1.081 112 M CA -0.218 55.273 55.300 0.317 0.000 0.919 112 M CB 1.809 34.690 32.600 0.468 0.000 1.634 112 M HN 0.832 nan 8.290 nan 0.000 0.451 113 R N 3.044 123.680 120.500 0.226 0.000 2.480 113 R HA 0.784 5.123 4.340 -0.003 0.000 0.306 113 R C -0.873 175.522 176.300 0.157 0.000 0.958 113 R CA -0.677 55.508 56.100 0.143 0.000 0.861 113 R CB 2.084 32.443 30.300 0.099 0.000 1.171 113 R HN 0.771 nan 8.270 nan 0.000 0.445 114 A N 4.379 127.316 122.820 0.196 0.000 2.256 114 A HA 0.385 4.704 4.320 -0.003 0.000 0.317 114 A C -0.688 177.066 177.584 0.284 0.000 1.318 114 A CA -0.579 51.648 52.037 0.315 0.000 0.894 114 A CB 0.496 19.805 19.000 0.516 0.000 1.165 114 A HN 0.710 nan 8.150 nan 0.000 0.525 115 L N 4.597 125.947 121.223 0.211 0.000 2.265 115 L HA 0.818 5.156 4.340 -0.003 0.000 0.289 115 L C -1.277 175.719 176.870 0.211 0.000 1.033 115 L CA -0.540 54.358 54.840 0.097 0.000 0.814 115 L CB 0.426 42.503 42.059 0.030 0.000 1.203 115 L HN 0.760 nan 8.230 nan 0.000 0.423 116 F N 2.410 122.352 119.950 -0.013 0.000 2.725 116 F HA 0.815 5.340 4.527 -0.003 0.000 0.309 116 F C -0.391 175.406 175.800 -0.005 0.000 1.132 116 F CA -0.665 57.319 58.000 -0.025 0.000 0.957 116 F CB 0.553 39.529 39.000 -0.041 0.000 1.286 116 F HN 0.404 nan 8.300 nan 0.000 0.440 117 G N 0.525 109.335 108.800 0.018 0.000 3.175 117 G HA2 0.441 4.399 3.960 -0.003 0.000 0.255 117 G HA3 0.441 4.399 3.960 -0.003 0.000 0.255 117 G C -0.202 174.763 174.900 0.108 0.000 1.352 117 G CA -0.645 44.427 45.100 -0.045 0.000 1.037 117 G HN 0.622 nan 8.290 nan 0.000 0.556 118 E N -0.000 120.238 120.200 0.064 0.000 2.160 118 E HA -0.110 4.239 4.350 -0.003 0.000 0.195 118 E C 2.213 178.865 176.600 0.086 0.000 0.991 118 E CA 0.820 57.273 56.400 0.089 0.000 0.810 118 E CB 0.001 29.733 29.700 0.054 0.000 0.742 118 E HN 0.415 nan 8.360 nan 0.000 0.466 119 K N 0.319 120.757 120.400 0.063 0.000 2.362 119 K HA -0.068 4.251 4.320 -0.003 0.000 0.200 119 K C 0.925 177.563 176.600 0.063 0.000 1.046 119 K CA 0.632 56.951 56.287 0.054 0.000 0.952 119 K CB -0.203 32.316 32.500 0.032 0.000 0.753 119 K HN 0.139 nan 8.250 nan 0.000 0.466 120 N N 0.352 119.108 118.700 0.092 0.000 2.268 120 N HA 0.157 4.895 4.740 -0.003 0.000 0.204 120 N C -0.345 175.212 175.510 0.079 0.000 1.124 120 N CA 0.039 53.138 53.050 0.083 0.000 0.838 120 N CB 0.465 39.020 38.487 0.113 0.000 0.994 120 N HN 0.028 nan 8.380 nan 0.000 0.489 121 I N 0.099 120.730 120.570 0.102 0.000 2.433 121 I HA 0.237 4.405 4.170 -0.003 0.000 0.292 121 I C -0.784 175.393 176.117 0.101 0.000 1.001 121 I CA -0.916 60.435 61.300 0.084 0.000 1.119 121 I CB 1.363 39.433 38.000 0.118 0.000 1.289 121 I HN 0.096 nan 8.210 nan 0.000 0.438 122 H N 5.499 124.543 119.070 -0.042 0.000 2.823 122 H HA 0.755 5.309 4.556 -0.003 0.000 0.332 122 H C -1.340 173.942 175.328 -0.075 0.000 0.980 122 H CA -0.451 55.569 56.048 -0.045 0.000 1.286 122 H CB 1.488 31.222 29.762 -0.047 0.000 1.541 122 H HN 0.681 nan 8.280 nan 0.000 0.521 123 A N 3.756 126.250 122.820 -0.543 0.000 2.330 123 A HA 0.839 5.157 4.320 -0.003 0.000 0.327 123 A C -0.114 177.150 177.584 -0.533 0.000 1.155 123 A CA 0.008 51.785 52.037 -0.433 0.000 0.803 123 A CB 1.075 19.956 19.000 -0.199 0.000 1.208 123 A HN 1.000 nan 8.150 nan 0.000 0.477 124 G N 0.000 108.585 108.800 -0.359 0.000 5.446 124 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 124 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 124 G CA 0.000 44.972 45.100 -0.214 0.000 0.502 124 G HN 0.000 nan 8.290 nan 0.000 0.925