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 1n8r_1_L DATA FIRST_RESID 1 DATA SEQUENCE MEALGADVTQ GLEKGSLITC ADNTGARELK VISVHGYSGT KNRHPKAGLG DATA SEQUENCE DKITVSVTKG TPEMRRQVLE AVVVRQRKPI RRPDGTRVKF EDNAAVIVDE DATA SEQUENCE NEDPRGTELK GPIAREVAQR FGSVASAATM IV 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 0.000 176.291 176.300 -0.014 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.611 32.600 0.019 0.000 1.302 2 E N 1.097 121.265 120.200 -0.054 0.000 2.373 2 E HA 0.456 4.806 4.350 0.000 0.000 0.267 2 E C -0.304 176.261 176.600 -0.058 0.000 1.032 2 E CA -0.191 56.173 56.400 -0.059 0.000 0.889 2 E CB 1.275 30.923 29.700 -0.087 0.000 0.984 2 E HN 0.584 nan 8.360 nan 0.000 0.425 3 A N 4.001 126.798 122.820 -0.038 0.000 2.567 3 A HA -0.087 4.233 4.320 0.000 0.000 0.240 3 A C 1.035 178.594 177.584 -0.041 0.000 1.053 3 A CA 0.239 52.260 52.037 -0.028 0.000 0.755 3 A CB 0.125 19.114 19.000 -0.018 0.000 0.978 3 A HN 0.804 nan 8.150 nan 0.000 0.507 4 L N 2.519 123.724 121.223 -0.031 0.000 2.217 4 L HA 0.042 4.382 4.340 0.000 0.000 0.211 4 L C 1.924 178.784 176.870 -0.018 0.000 1.107 4 L CA 1.222 56.042 54.840 -0.033 0.000 0.783 4 L CB -0.318 41.734 42.059 -0.011 0.000 0.919 4 L HN 1.230 nan 8.230 nan 0.000 0.442 5 G N 0.033 108.828 108.800 -0.009 0.000 2.160 5 G HA2 -0.114 3.846 3.960 0.000 0.000 0.244 5 G HA3 -0.114 3.846 3.960 0.000 0.000 0.244 5 G C 0.054 174.958 174.900 0.007 0.000 1.022 5 G CA 0.191 45.289 45.100 -0.003 0.000 0.741 5 G HN 0.719 nan 8.290 nan 0.000 0.508 6 A N -0.897 121.930 122.820 0.012 0.000 2.594 6 A HA 0.612 4.932 4.320 0.000 0.000 0.296 6 A C -1.001 176.597 177.584 0.023 0.000 1.056 6 A CA -0.345 51.704 52.037 0.021 0.000 0.693 6 A CB 1.046 20.065 19.000 0.032 0.000 1.278 6 A HN 0.162 nan 8.150 nan 0.000 0.408 7 D N 0.864 121.279 120.400 0.025 0.000 2.210 7 D HA 0.527 5.167 4.640 0.000 0.000 0.249 7 D C -0.592 175.728 176.300 0.033 0.000 1.078 7 D CA 0.314 54.330 54.000 0.026 0.000 0.875 7 D CB 1.914 42.727 40.800 0.022 0.000 1.175 7 D HN 0.282 nan 8.370 nan 0.000 0.440 8 V N 1.683 121.617 119.914 0.034 0.000 2.769 8 V HA 0.322 4.442 4.120 0.000 0.000 0.312 8 V C 0.254 176.368 176.094 0.033 0.000 1.061 8 V CA -0.704 61.618 62.300 0.037 0.000 0.931 8 V CB 2.228 34.073 31.823 0.037 0.000 1.010 8 V HN 0.481 nan 8.190 nan 0.000 0.433 9 T N 3.273 117.846 114.554 0.032 0.000 3.042 9 T HA 0.289 4.639 4.350 0.000 0.000 0.356 9 T C -0.155 174.557 174.700 0.020 0.000 1.233 9 T CA -0.340 61.776 62.100 0.026 0.000 1.038 9 T CB 0.407 69.290 68.868 0.026 0.000 1.089 9 T HN 0.709 nan 8.240 nan 0.000 0.531 10 Q N 1.356 121.162 119.800 0.010 0.000 2.549 10 Q HA 0.174 4.514 4.340 0.000 0.000 0.347 10 Q C 1.300 177.298 176.000 -0.004 0.000 1.081 10 Q CA 0.632 56.429 55.803 -0.008 0.000 1.093 10 Q CB 0.181 28.896 28.738 -0.038 0.000 1.067 10 Q HN 0.785 nan 8.270 nan 0.000 0.398 11 G N 2.749 111.547 108.800 -0.003 0.000 3.575 11 G HA2 0.394 4.354 3.960 0.000 0.000 0.273 11 G HA3 0.394 4.354 3.960 0.000 0.000 0.273 11 G C -0.345 174.553 174.900 -0.004 0.000 1.053 11 G CA -0.159 44.944 45.100 0.004 0.000 0.803 11 G HN 0.387 nan 8.290 nan 0.000 0.528 12 L N -0.223 120.988 121.223 -0.019 0.000 2.393 12 L HA 0.637 4.977 4.340 0.000 0.000 0.260 12 L C -0.735 176.114 176.870 -0.034 0.000 1.002 12 L CA -0.954 53.871 54.840 -0.024 0.000 0.818 12 L CB 2.557 44.595 42.059 -0.035 0.000 1.369 12 L HN 0.006 nan 8.230 nan 0.000 0.412 13 E N 0.454 120.642 120.200 -0.019 0.000 2.393 13 E HA 0.332 4.682 4.350 0.000 0.000 0.265 13 E C -1.299 175.282 176.600 -0.032 0.000 0.941 13 E CA -1.101 55.292 56.400 -0.012 0.000 0.801 13 E CB 2.873 32.606 29.700 0.054 0.000 1.313 13 E HN 0.336 nan 8.360 nan 0.000 0.435 14 K N 0.144 120.521 120.400 -0.038 0.000 2.412 14 K HA 0.132 4.452 4.320 0.000 0.000 0.281 14 K C 0.587 177.154 176.600 -0.055 0.000 1.027 14 K CA 1.267 57.526 56.287 -0.046 0.000 0.989 14 K CB 0.117 32.592 32.500 -0.042 0.000 0.935 14 K HN 0.753 nan 8.250 nan 0.000 0.475 15 G N 2.101 110.874 108.800 -0.045 0.000 2.213 15 G HA2 -0.232 3.728 3.960 0.000 0.000 0.236 15 G HA3 -0.232 3.728 3.960 0.000 0.000 0.236 15 G C -0.065 174.817 174.900 -0.031 0.000 0.991 15 G CA 0.109 45.183 45.100 -0.044 0.000 0.629 15 G HN 0.618 nan 8.290 nan 0.000 0.517 16 S N 0.717 116.401 115.700 -0.026 0.000 2.562 16 S HA 0.543 5.013 4.470 0.000 0.000 0.281 16 S C 0.521 175.109 174.600 -0.020 0.000 1.333 16 S CA -0.044 58.145 58.200 -0.019 0.000 1.052 16 S CB 0.794 63.983 63.200 -0.018 0.000 0.884 16 S HN 0.410 nan 8.310 nan 0.000 0.506 17 L N 5.113 126.326 121.223 -0.016 0.000 2.264 17 L HA 0.605 4.945 4.340 0.000 0.000 0.289 17 L C 0.063 176.923 176.870 -0.016 0.000 1.044 17 L CA -0.400 54.430 54.840 -0.016 0.000 0.807 17 L CB 0.472 42.524 42.059 -0.012 0.000 1.192 17 L HN 0.612 nan 8.230 nan 0.000 0.425 18 I N -1.170 119.387 120.570 -0.021 0.000 3.145 18 I HA 0.569 4.739 4.170 0.000 0.000 0.313 18 I C -0.189 175.913 176.117 -0.025 0.000 1.122 18 I CA -0.729 60.557 61.300 -0.024 0.000 0.987 18 I CB 2.247 40.227 38.000 -0.033 0.000 1.236 18 I HN 0.247 nan 8.210 nan 0.000 0.453 19 T N 1.839 116.378 114.554 -0.025 0.000 2.907 19 T HA 0.116 4.466 4.350 0.000 0.000 0.298 19 T C -0.292 174.389 174.700 -0.032 0.000 1.017 19 T CA -0.168 61.918 62.100 -0.023 0.000 1.118 19 T CB 0.694 69.551 68.868 -0.017 0.000 0.948 19 T HN 0.682 nan 8.240 nan 0.000 0.531 20 C N 4.463 123.745 119.300 -0.029 0.000 2.135 20 C HA 0.633 5.093 4.460 0.000 0.000 0.345 20 C C 1.190 176.162 174.990 -0.030 0.000 1.067 20 C CA -1.053 57.945 59.018 -0.033 0.000 1.517 20 C CB -2.316 25.406 27.740 -0.030 0.000 1.923 20 C HN 0.938 nan 8.230 nan 0.000 0.466 21 A N 5.409 128.207 122.820 -0.036 0.000 3.052 21 A HA 0.466 4.786 4.320 0.000 0.000 0.266 21 A C 0.148 177.716 177.584 -0.026 0.000 1.855 21 A CA 0.279 52.299 52.037 -0.029 0.000 1.473 21 A CB -0.633 18.346 19.000 -0.035 0.000 1.038 21 A HN 1.023 nan 8.150 nan 0.000 0.619 22 D N -1.330 119.057 120.400 -0.022 0.000 2.792 22 D HA 0.110 4.750 4.640 0.000 0.000 0.335 22 D C -0.447 175.843 176.300 -0.016 0.000 1.353 22 D CA -0.427 53.561 54.000 -0.020 0.000 0.839 22 D CB 0.042 40.826 40.800 -0.026 0.000 1.396 22 D HN 0.031 nan 8.370 nan 0.000 0.479 23 N N -0.986 117.705 118.700 -0.014 0.000 2.389 23 N HA 0.058 4.798 4.740 0.000 0.000 0.260 23 N C 0.569 176.071 175.510 -0.013 0.000 1.191 23 N CA 0.101 53.144 53.050 -0.012 0.000 0.885 23 N CB -0.006 38.476 38.487 -0.009 0.000 1.162 23 N HN 0.517 nan 8.380 nan 0.000 0.512 24 T N -4.123 110.421 114.554 -0.017 0.000 3.035 24 T HA 0.199 4.549 4.350 0.000 0.000 0.268 24 T C 1.461 176.152 174.700 -0.015 0.000 1.109 24 T CA 1.035 63.125 62.100 -0.018 0.000 1.119 24 T CB -0.243 68.611 68.868 -0.023 0.000 0.900 24 T HN 0.421 nan 8.240 nan 0.000 0.503 25 G N 0.677 109.469 108.800 -0.014 0.000 2.184 25 G HA2 0.117 4.077 3.960 0.000 0.000 0.206 25 G HA3 0.117 4.077 3.960 0.000 0.000 0.206 25 G C 0.096 174.988 174.900 -0.013 0.000 0.995 25 G CA -0.276 44.816 45.100 -0.012 0.000 0.651 25 G HN 1.142 nan 8.290 nan 0.000 0.511 26 A N 0.117 122.927 122.820 -0.016 0.000 2.258 26 A HA 0.830 5.150 4.320 0.000 0.000 0.316 26 A C 1.002 178.575 177.584 -0.018 0.000 1.279 26 A CA -0.016 52.011 52.037 -0.018 0.000 0.876 26 A CB 0.631 19.618 19.000 -0.022 0.000 1.170 26 A HN 0.326 nan 8.150 nan 0.000 0.520 27 R N 1.225 121.716 120.500 -0.015 0.000 2.103 27 R HA 0.123 4.463 4.340 0.000 0.000 0.212 27 R C 0.411 176.702 176.300 -0.016 0.000 1.107 27 R CA 0.665 56.757 56.100 -0.014 0.000 1.025 27 R CB 0.304 30.598 30.300 -0.010 0.000 0.929 27 R HN 0.799 nan 8.270 nan 0.000 0.456 28 E N 1.241 121.431 120.200 -0.016 0.000 2.176 28 E HA 0.338 4.688 4.350 0.000 0.000 0.267 28 E C -1.224 175.364 176.600 -0.020 0.000 0.893 28 E CA -0.351 56.039 56.400 -0.017 0.000 0.761 28 E CB 1.103 30.796 29.700 -0.013 0.000 1.133 28 E HN 0.017 nan 8.360 nan 0.000 0.409 29 L N 3.951 125.160 121.223 -0.023 0.000 2.334 29 L HA 0.518 4.858 4.340 0.000 0.000 0.273 29 L C -0.197 176.658 176.870 -0.025 0.000 1.013 29 L CA -0.927 53.897 54.840 -0.027 0.000 0.816 29 L CB 1.774 43.812 42.059 -0.034 0.000 1.278 29 L HN 0.450 nan 8.230 nan 0.000 0.431 30 K N 2.235 122.620 120.400 -0.025 0.000 2.394 30 K HA 0.448 4.768 4.320 0.000 0.000 0.260 30 K C -1.078 175.506 176.600 -0.027 0.000 0.967 30 K CA -0.618 55.654 56.287 -0.024 0.000 0.855 30 K CB 1.736 34.223 32.500 -0.022 0.000 1.101 30 K HN 0.361 nan 8.250 nan 0.000 0.433 31 V N 6.673 126.570 119.914 -0.030 0.000 2.585 31 V HA 0.025 4.145 4.120 0.000 0.000 0.296 31 V C 1.276 177.353 176.094 -0.028 0.000 1.035 31 V CA 0.403 62.684 62.300 -0.031 0.000 1.084 31 V CB 0.742 32.543 31.823 -0.037 0.000 0.953 31 V HN 0.843 nan 8.190 nan 0.000 0.483 32 I N 1.872 122.429 120.570 -0.021 0.000 3.565 32 I HA 0.160 4.330 4.170 0.000 0.000 0.287 32 I C 0.689 176.802 176.117 -0.006 0.000 1.193 32 I CA 0.599 61.890 61.300 -0.015 0.000 1.402 32 I CB 0.790 38.784 38.000 -0.010 0.000 1.284 32 I HN 0.634 nan 8.210 nan 0.000 0.454 33 S N -0.249 115.451 115.700 0.001 0.000 2.596 33 S HA 0.499 4.969 4.470 0.000 0.000 0.270 33 S C -0.833 173.781 174.600 0.022 0.000 1.155 33 S CA -0.502 57.709 58.200 0.019 0.000 0.827 33 S CB 3.071 66.293 63.200 0.037 0.000 1.130 33 S HN -0.182 nan 8.310 nan 0.000 0.467 34 V N 2.417 122.354 119.914 0.039 0.000 2.334 34 V HA 0.326 4.446 4.120 0.000 0.000 0.281 34 V C -0.073 176.107 176.094 0.144 0.000 1.016 34 V CA -0.624 61.706 62.300 0.049 0.000 0.832 34 V CB 0.728 32.508 31.823 -0.072 0.000 0.999 34 V HN 0.966 nan 8.190 nan 0.000 0.439 35 H N 4.019 123.125 119.070 0.059 0.000 3.115 35 H HA 0.270 4.826 4.556 0.000 0.000 0.324 35 H C 1.390 176.785 175.328 0.112 0.000 1.007 35 H CA 1.864 57.956 56.048 0.074 0.000 1.385 35 H CB 0.618 30.415 29.762 0.059 0.000 1.351 35 H HN 1.051 nan 8.280 nan 0.000 0.592 36 G N 3.321 111.886 108.800 -0.391 0.000 2.212 36 G HA2 -0.340 3.620 3.960 0.000 0.000 0.267 36 G HA3 -0.340 3.620 3.960 0.000 0.000 0.267 36 G C -0.211 174.694 174.900 0.009 0.000 1.002 36 G CA 0.785 45.758 45.100 -0.213 0.000 0.729 36 G HN 0.777 nan 8.290 nan 0.000 0.517 37 Y N 1.406 121.670 120.300 -0.059 0.000 2.342 37 Y HA 0.588 5.138 4.550 0.000 0.000 0.334 37 Y C 0.246 176.134 175.900 -0.021 0.000 1.067 37 Y CA -0.752 57.337 58.100 -0.018 0.000 1.128 37 Y CB 1.792 40.257 38.460 0.008 0.000 1.200 37 Y HN 0.566 nan 8.280 nan 0.000 0.464 38 S N 3.967 119.212 115.700 -0.758 0.000 2.557 38 S HA 0.809 5.279 4.470 0.000 0.000 0.291 38 S C -0.162 173.912 174.600 -0.876 0.000 1.116 38 S CA -0.202 57.674 58.200 -0.539 0.000 0.992 38 S CB 1.438 64.481 63.200 -0.262 0.000 1.028 38 S HN 1.031 nan 8.310 nan 0.000 0.484 39 G N 0.941 109.446 108.800 -0.491 0.000 3.182 39 G HA2 0.672 4.632 3.960 0.000 0.000 0.167 39 G HA3 0.672 4.632 3.960 0.000 0.000 0.167 39 G C -0.260 174.576 174.900 -0.108 0.000 1.537 39 G CA -0.116 44.837 45.100 -0.244 0.000 1.046 39 G HN 1.137 nan 8.290 nan 0.000 0.580 40 T N -1.209 113.339 114.554 -0.011 0.000 2.957 40 T HA 0.363 4.713 4.350 0.000 0.000 0.336 40 T C -0.879 173.832 174.700 0.019 0.000 1.462 40 T CA -0.627 61.468 62.100 -0.008 0.000 1.073 40 T CB 1.365 70.228 68.868 -0.008 0.000 1.319 40 T HN 0.569 nan 8.240 nan 0.000 0.485 41 K N 2.847 123.254 120.400 0.012 0.000 2.547 41 K HA -0.143 4.177 4.320 0.000 0.000 0.275 41 K C 0.653 177.272 176.600 0.032 0.000 1.001 41 K CA 1.210 57.510 56.287 0.022 0.000 1.111 41 K CB 0.028 32.535 32.500 0.013 0.000 0.832 41 K HN 0.713 nan 8.250 nan 0.000 0.485 42 N N 0.486 119.216 118.700 0.050 0.000 2.946 42 N HA -0.259 4.481 4.740 0.000 0.000 0.228 42 N C -0.196 175.364 175.510 0.082 0.000 0.873 42 N CA 1.438 54.527 53.050 0.064 0.000 1.029 42 N CB -0.848 37.658 38.487 0.032 0.000 1.047 42 N HN 0.719 nan 8.380 nan 0.000 0.612 43 R N 1.536 122.084 120.500 0.080 0.000 2.340 43 R HA 0.143 4.483 4.340 0.000 0.000 0.300 43 R C -0.399 176.029 176.300 0.214 0.000 1.069 43 R CA -0.133 56.019 56.100 0.087 0.000 0.984 43 R CB 0.292 30.646 30.300 0.090 0.000 1.003 43 R HN 0.256 nan 8.270 nan 0.000 0.459 44 H N 5.636 124.741 119.070 0.058 0.000 2.878 44 H HA 0.107 4.663 4.556 -0.000 0.000 0.290 44 H C -1.709 173.650 175.328 0.051 0.000 1.065 44 H CA -1.960 54.115 56.048 0.045 0.000 1.477 44 H CB 0.597 30.369 29.762 0.017 0.000 1.484 44 H HN 0.481 nan 8.280 nan 0.000 0.504 45 P HA -0.102 nan 4.420 nan 0.000 0.260 45 P C -0.647 176.538 177.300 -0.192 0.000 1.172 45 P CA 0.453 63.599 63.100 0.077 0.000 0.760 45 P CB 0.590 32.366 31.700 0.126 0.000 0.773 46 K N 2.408 122.516 120.400 -0.488 0.000 2.156 46 K HA 0.833 5.153 4.320 0.000 0.000 0.254 46 K C -0.925 175.442 176.600 -0.388 0.000 0.950 46 K CA -1.111 54.978 56.287 -0.331 0.000 0.849 46 K CB 2.038 34.433 32.500 -0.175 0.000 1.100 46 K HN 0.390 nan 8.250 nan 0.000 0.434 47 A N 1.363 124.067 122.820 -0.194 0.000 2.515 47 A HA 0.876 5.196 4.320 0.000 0.000 0.296 47 A C -0.740 176.802 177.584 -0.069 0.000 1.094 47 A CA -0.378 51.577 52.037 -0.137 0.000 0.718 47 A CB 2.001 20.936 19.000 -0.109 0.000 1.307 47 A HN 0.951 nan 8.150 nan 0.000 0.408 48 G N -0.729 108.048 108.800 -0.040 0.000 2.682 48 G HA2 0.526 4.486 3.960 0.000 0.000 0.303 48 G HA3 0.526 4.486 3.960 0.000 0.000 0.303 48 G C -0.937 173.960 174.900 -0.005 0.000 1.341 48 G CA -0.897 44.191 45.100 -0.019 0.000 0.784 48 G HN 0.902 nan 8.290 nan 0.000 0.497 49 L N 0.872 122.091 121.223 -0.007 0.000 2.653 49 L HA 0.198 4.538 4.340 0.000 0.000 0.288 49 L C 1.726 178.620 176.870 0.039 0.000 1.243 49 L CA 2.126 56.962 54.840 -0.006 0.000 0.906 49 L CB 0.331 42.389 42.059 -0.001 0.000 1.154 49 L HN 1.679 nan 8.230 nan 0.000 0.498 50 G N 2.235 111.083 108.800 0.080 0.000 2.199 50 G HA2 -0.233 3.727 3.960 0.000 0.000 0.254 50 G HA3 -0.233 3.727 3.960 0.000 0.000 0.254 50 G C 0.135 175.185 174.900 0.249 0.000 0.982 50 G CA 0.094 45.297 45.100 0.170 0.000 0.632 50 G HN 0.639 nan 8.290 nan 0.000 0.529 51 D N 0.266 120.753 120.400 0.146 0.000 2.329 51 D HA 0.475 5.115 4.640 0.000 0.000 0.246 51 D C 0.403 176.761 176.300 0.096 0.000 1.111 51 D CA 0.039 54.122 54.000 0.137 0.000 0.941 51 D CB 1.232 42.069 40.800 0.062 0.000 1.169 51 D HN 0.346 nan 8.370 nan 0.000 0.441 52 K N 1.968 122.419 120.400 0.085 0.000 2.316 52 K HA 0.419 4.739 4.320 0.000 0.000 0.267 52 K C -0.444 176.159 176.600 0.006 0.000 1.025 52 K CA -0.531 55.717 56.287 -0.065 0.000 0.896 52 K CB 0.341 32.750 32.500 -0.153 0.000 1.124 52 K HN 0.460 nan 8.250 nan 0.000 0.451 53 I N -0.115 120.433 120.570 -0.036 0.000 2.750 53 I HA 0.494 4.664 4.170 0.000 0.000 0.308 53 I C -0.408 175.699 176.117 -0.017 0.000 1.016 53 I CA -0.820 60.475 61.300 -0.007 0.000 1.098 53 I CB 2.190 40.173 38.000 -0.029 0.000 1.279 53 I HN 0.284 nan 8.210 nan 0.000 0.454 54 T N 3.495 118.051 114.554 0.003 0.000 2.882 54 T HA 0.637 4.987 4.350 0.000 0.000 0.287 54 T C -0.175 174.514 174.700 -0.017 0.000 0.992 54 T CA -0.313 61.785 62.100 -0.004 0.000 1.076 54 T CB 1.617 70.494 68.868 0.015 0.000 0.961 54 T HN 0.459 nan 8.240 nan 0.000 0.490 55 V N 1.781 121.680 119.914 -0.025 0.000 3.130 55 V HA 0.790 4.910 4.120 0.000 0.000 0.310 55 V C -0.344 175.736 176.094 -0.023 0.000 1.158 55 V CA -1.120 61.163 62.300 -0.027 0.000 1.029 55 V CB 2.375 34.176 31.823 -0.037 0.000 1.057 55 V HN 0.975 nan 8.190 nan 0.000 0.436 56 S N 0.404 116.091 115.700 -0.022 0.000 2.536 56 S HA 0.764 5.234 4.470 0.000 0.000 0.298 56 S C -0.928 173.659 174.600 -0.021 0.000 1.083 56 S CA -0.692 57.496 58.200 -0.020 0.000 0.995 56 S CB 1.837 65.027 63.200 -0.017 0.000 1.058 56 S HN 0.585 nan 8.310 nan 0.000 0.488 57 V N 3.814 123.716 119.914 -0.019 0.000 2.389 57 V HA 0.232 4.353 4.120 0.000 0.000 0.264 57 V C 1.119 177.204 176.094 -0.016 0.000 1.049 57 V CA -0.129 62.160 62.300 -0.019 0.000 0.932 57 V CB 0.255 32.067 31.823 -0.018 0.000 1.011 57 V HN 1.138 nan 8.190 nan 0.000 0.475 58 T N 4.004 118.549 114.554 -0.016 0.000 2.852 58 T HA 0.087 4.437 4.350 0.000 0.000 0.256 58 T C 0.665 175.358 174.700 -0.012 0.000 1.038 58 T CA 0.972 63.063 62.100 -0.014 0.000 1.141 58 T CB 0.109 68.969 68.868 -0.014 0.000 0.869 58 T HN 0.525 nan 8.240 nan 0.000 0.439 59 K N -0.098 120.295 120.400 -0.012 0.000 2.375 59 K HA 0.621 4.941 4.320 0.000 0.000 0.249 59 K C -0.164 176.429 176.600 -0.011 0.000 0.942 59 K CA -0.642 55.638 56.287 -0.011 0.000 0.806 59 K CB 2.529 35.023 32.500 -0.009 0.000 1.227 59 K HN 0.329 nan 8.250 nan 0.000 0.430 60 G N 0.023 108.817 108.800 -0.010 0.000 2.302 60 G HA2 -0.058 3.902 3.960 0.000 0.000 0.264 60 G HA3 -0.058 3.902 3.960 0.000 0.000 0.264 60 G C -0.973 173.922 174.900 -0.009 0.000 1.335 60 G CA -0.678 44.416 45.100 -0.010 0.000 0.982 60 G HN 0.615 nan 8.290 nan 0.000 0.473 61 T N 0.114 114.662 114.554 -0.009 0.000 2.916 61 T HA 0.460 4.810 4.350 0.000 0.000 0.303 61 T C -1.072 173.623 174.700 -0.008 0.000 1.025 61 T CA -0.095 62.000 62.100 -0.008 0.000 1.142 61 T CB 1.448 70.311 68.868 -0.008 0.000 0.947 61 T HN 0.255 nan 8.240 nan 0.000 0.544 62 P HA -0.198 nan 4.420 nan 0.000 0.218 62 P C 1.608 178.904 177.300 -0.008 0.000 1.154 62 P CA 1.246 64.342 63.100 -0.007 0.000 0.872 62 P CB 0.089 31.786 31.700 -0.006 0.000 0.790 63 E N -1.664 118.531 120.200 -0.008 0.000 2.204 63 E HA -0.104 4.246 4.350 0.000 0.000 0.194 63 E C 1.807 178.401 176.600 -0.010 0.000 0.989 63 E CA 1.023 57.418 56.400 -0.008 0.000 0.824 63 E CB -0.398 29.298 29.700 -0.008 0.000 0.756 63 E HN 0.298 nan 8.360 nan 0.000 0.477 64 M N 0.034 119.628 119.600 -0.011 0.000 2.394 64 M HA 0.040 4.520 4.480 0.000 0.000 0.266 64 M C 1.052 177.345 176.300 -0.013 0.000 1.098 64 M CA 0.341 55.633 55.300 -0.013 0.000 1.149 64 M CB -0.360 32.232 32.600 -0.014 0.000 1.369 64 M HN -0.122 nan 8.290 nan 0.000 0.450 65 R N 0.891 121.384 120.500 -0.011 0.000 2.698 65 R HA -0.022 4.318 4.340 0.000 0.000 0.266 65 R C 0.556 176.849 176.300 -0.011 0.000 1.026 65 R CA 0.479 56.572 56.100 -0.011 0.000 1.102 65 R CB 0.351 30.646 30.300 -0.010 0.000 0.978 65 R HN 0.282 nan 8.270 nan 0.000 0.436 66 R N -0.049 120.444 120.500 -0.011 0.000 3.977 66 R HA -0.250 4.090 4.340 0.000 0.000 0.428 66 R C -0.426 175.867 176.300 -0.011 0.000 1.079 66 R CA 1.251 57.344 56.100 -0.011 0.000 1.269 66 R CB -1.008 29.287 30.300 -0.009 0.000 1.856 66 R HN 0.695 nan 8.270 nan 0.000 0.551 67 Q N 0.905 120.697 119.800 -0.012 0.000 2.288 67 Q HA 0.312 4.652 4.340 0.000 0.000 0.254 67 Q C -0.274 175.717 176.000 -0.015 0.000 0.932 67 Q CA -0.089 55.706 55.803 -0.013 0.000 0.902 67 Q CB 1.739 30.468 28.738 -0.014 0.000 1.203 67 Q HN -0.073 nan 8.270 nan 0.000 0.415 68 V N 5.705 125.612 119.914 -0.013 0.000 2.320 68 V HA 0.269 4.389 4.120 0.000 0.000 0.265 68 V C 0.034 176.119 176.094 -0.016 0.000 1.048 68 V CA 0.015 62.307 62.300 -0.014 0.000 0.865 68 V CB 0.021 31.839 31.823 -0.009 0.000 1.043 68 V HN 0.574 nan 8.190 nan 0.000 0.474 69 L N 3.264 124.474 121.223 -0.022 0.000 2.267 69 L HA 0.716 5.056 4.340 0.000 0.000 0.264 69 L C -0.074 176.775 176.870 -0.036 0.000 1.021 69 L CA -0.917 53.906 54.840 -0.029 0.000 0.861 69 L CB 1.604 43.642 42.059 -0.035 0.000 1.443 69 L HN 0.393 nan 8.230 nan 0.000 0.475 70 E N -0.435 119.734 120.200 -0.051 0.000 2.207 70 E HA 0.768 5.118 4.350 0.000 0.000 0.270 70 E C -1.377 175.162 176.600 -0.102 0.000 0.927 70 E CA -0.501 55.858 56.400 -0.069 0.000 0.799 70 E CB 2.232 31.887 29.700 -0.076 0.000 1.172 70 E HN 0.637 nan 8.360 nan 0.000 0.404 71 A N 2.051 124.795 122.820 -0.126 0.000 2.588 71 A HA 0.668 4.988 4.320 0.000 0.000 0.290 71 A C -1.638 175.812 177.584 -0.223 0.000 1.136 71 A CA -0.592 51.349 52.037 -0.159 0.000 0.681 71 A CB 1.577 20.511 19.000 -0.110 0.000 1.282 71 A HN 0.351 nan 8.150 nan 0.000 0.421 72 V N 0.727 120.494 119.914 -0.245 0.000 2.487 72 V HA 0.399 4.519 4.120 0.000 0.000 0.298 72 V C -0.325 175.687 176.094 -0.137 0.000 1.028 72 V CA -0.628 61.505 62.300 -0.279 0.000 0.860 72 V CB 1.662 33.191 31.823 -0.490 0.000 0.991 72 V HN 0.703 nan 8.190 nan 0.000 0.427 73 V N 6.042 125.909 119.914 -0.078 0.000 2.446 73 V HA 0.074 4.194 4.120 0.000 0.000 0.276 73 V C 0.942 176.994 176.094 -0.069 0.000 1.030 73 V CA 0.396 62.656 62.300 -0.067 0.000 1.033 73 V CB 1.161 32.956 31.823 -0.046 0.000 0.993 73 V HN 0.741 nan 8.190 nan 0.000 0.477 74 V N 5.497 125.339 119.914 -0.121 0.000 3.565 74 V HA 0.274 4.394 4.120 0.000 0.000 0.260 74 V C 0.813 176.682 176.094 -0.375 0.000 1.231 74 V CA 0.773 62.974 62.300 -0.165 0.000 1.100 74 V CB -0.094 31.652 31.823 -0.129 0.000 0.807 74 V HN 0.864 nan 8.190 nan 0.000 0.454 75 R N 0.002 120.251 120.500 -0.418 0.000 2.692 75 R HA 0.605 4.945 4.340 0.000 0.000 0.269 75 R C -1.536 174.558 176.300 -0.342 0.000 1.030 75 R CA -0.575 55.071 56.100 -0.756 0.000 0.882 75 R CB 2.130 31.966 30.300 -0.773 0.000 1.250 75 R HN 0.361 nan 8.270 nan 0.000 0.465 76 Q N 0.549 120.220 119.800 -0.215 0.000 2.435 76 Q HA 0.440 4.780 4.340 0.000 0.000 0.282 76 Q C -0.454 175.630 176.000 0.139 0.000 1.020 76 Q CA -1.079 54.720 55.803 -0.008 0.000 0.820 76 Q CB 2.151 30.889 28.738 -0.001 0.000 1.436 76 Q HN 0.461 nan 8.270 nan 0.000 0.395 77 R N 0.168 120.728 120.500 0.101 0.000 2.119 77 R HA 0.051 4.391 4.340 0.000 0.000 0.222 77 R C 0.221 176.580 176.300 0.097 0.000 1.088 77 R CA 0.533 56.702 56.100 0.114 0.000 0.984 77 R CB 0.073 30.414 30.300 0.069 0.000 0.884 77 R HN 0.431 nan 8.270 nan 0.000 0.447 78 K N 1.995 122.439 120.400 0.075 0.000 2.382 78 K HA 0.071 4.391 4.320 0.000 0.000 0.275 78 K C -2.464 174.185 176.600 0.081 0.000 1.009 78 K CA -1.777 54.546 56.287 0.060 0.000 0.970 78 K CB 0.517 33.042 32.500 0.041 0.000 0.934 78 K HN -0.215 nan 8.250 nan 0.000 0.479 79 P HA 0.140 nan 4.420 nan 0.000 0.272 79 P C -0.855 176.481 177.300 0.061 0.000 1.223 79 P CA -0.106 63.029 63.100 0.057 0.000 0.784 79 P CB 0.383 32.100 31.700 0.029 0.000 0.923 80 I N -1.619 118.992 120.570 0.067 0.000 2.647 80 I HA 0.623 4.793 4.170 0.000 0.000 0.295 80 I C -0.516 175.627 176.117 0.043 0.000 1.078 80 I CA -1.421 59.917 61.300 0.063 0.000 1.048 80 I CB 2.771 40.826 38.000 0.092 0.000 1.239 80 I HN 0.112 nan 8.210 nan 0.000 0.421 81 R N 5.272 125.792 120.500 0.033 0.000 2.254 81 R HA 0.506 4.846 4.340 0.000 0.000 0.318 81 R C -0.671 175.642 176.300 0.022 0.000 1.031 81 R CA -0.552 55.561 56.100 0.023 0.000 0.905 81 R CB 1.018 31.328 30.300 0.018 0.000 1.050 81 R HN 0.764 nan 8.270 nan 0.000 0.456 82 R N 4.386 124.896 120.500 0.017 0.000 2.536 82 R HA 0.211 4.551 4.340 0.000 0.000 0.279 82 R C -1.715 174.590 176.300 0.009 0.000 1.001 82 R CA -1.998 54.110 56.100 0.015 0.000 1.027 82 R CB 0.983 31.291 30.300 0.013 0.000 1.096 82 R HN 0.505 nan 8.270 nan 0.000 0.502 83 P HA -0.255 nan 4.420 nan 0.000 0.219 83 P C 0.392 177.695 177.300 0.004 0.000 1.153 83 P CA 1.537 64.640 63.100 0.006 0.000 0.865 83 P CB 0.070 31.772 31.700 0.004 0.000 0.788 84 D N -1.858 118.543 120.400 0.003 0.000 2.352 84 D HA 0.050 4.690 4.640 0.000 0.000 0.236 84 D C 1.373 177.674 176.300 0.000 0.000 1.148 84 D CA 0.498 54.499 54.000 0.001 0.000 0.844 84 D CB -0.990 39.810 40.800 -0.001 0.000 0.933 84 D HN 0.261 nan 8.370 nan 0.000 0.507 85 G N 0.216 109.018 108.800 0.002 0.000 2.257 85 G HA2 -0.316 3.644 3.960 0.000 0.000 0.267 85 G HA3 -0.316 3.644 3.960 0.000 0.000 0.267 85 G C 0.580 175.480 174.900 0.000 0.000 0.984 85 G CA 0.752 45.853 45.100 0.002 0.000 0.626 85 G HN 0.504 nan 8.290 nan 0.000 0.540 86 T N 2.520 117.073 114.554 -0.002 0.000 2.898 86 T HA 0.536 4.886 4.350 0.000 0.000 0.301 86 T C 0.682 175.379 174.700 -0.005 0.000 1.049 86 T CA -0.137 61.959 62.100 -0.006 0.000 1.095 86 T CB 1.118 69.980 68.868 -0.012 0.000 0.976 86 T HN 0.314 nan 8.240 nan 0.000 0.539 87 R N 1.099 121.593 120.500 -0.010 0.000 2.598 87 R HA 0.727 5.067 4.340 0.000 0.000 0.279 87 R C -0.911 175.374 176.300 -0.025 0.000 0.984 87 R CA -0.701 55.395 56.100 -0.007 0.000 0.999 87 R CB 1.362 31.660 30.300 -0.004 0.000 1.114 87 R HN 0.392 nan 8.270 nan 0.000 0.493 88 V N 2.254 122.156 119.914 -0.020 0.000 2.760 88 V HA 0.483 4.603 4.120 0.000 0.000 0.309 88 V C -0.465 175.594 176.094 -0.058 0.000 1.077 88 V CA -0.850 61.404 62.300 -0.076 0.000 0.910 88 V CB 2.384 34.164 31.823 -0.071 0.000 1.008 88 V HN 0.784 nan 8.190 nan 0.000 0.424 89 K N 2.663 122.960 120.400 -0.172 0.000 2.509 89 K HA 0.792 5.112 4.320 0.000 0.000 0.266 89 K C -1.785 174.649 176.600 -0.278 0.000 0.987 89 K CA -0.765 55.490 56.287 -0.054 0.000 0.868 89 K CB 2.359 34.860 32.500 0.001 0.000 1.421 89 K HN 0.281 nan 8.250 nan 0.000 0.444 90 F N 0.237 120.190 119.950 0.005 0.000 2.613 90 F HA 0.303 4.830 4.527 0.000 0.000 0.342 90 F C 1.626 177.428 175.800 0.003 0.000 1.066 90 F CA -0.925 57.078 58.000 0.005 0.000 1.002 90 F CB 1.223 40.227 39.000 0.006 0.000 1.319 90 F HN 0.760 nan 8.300 nan 0.000 0.495 91 E N 0.491 120.813 120.200 0.202 0.000 2.371 91 E HA -0.038 4.312 4.350 0.000 0.000 0.194 91 E C -0.687 175.972 176.600 0.099 0.000 1.012 91 E CA 0.721 57.185 56.400 0.108 0.000 0.860 91 E CB -0.119 29.627 29.700 0.076 0.000 0.811 91 E HN 0.762 nan 8.360 nan 0.000 0.502 92 D N -1.091 119.384 120.400 0.124 0.000 2.692 92 D HA 0.151 4.791 4.640 0.000 0.000 0.303 92 D C -0.765 175.558 176.300 0.038 0.000 1.278 92 D CA -0.725 53.314 54.000 0.065 0.000 0.852 92 D CB -0.051 40.775 40.800 0.042 0.000 1.375 92 D HN -0.214 nan 8.370 nan 0.000 0.453 93 N N -0.592 118.110 118.700 0.004 0.000 2.419 93 N HA 0.660 5.400 4.740 0.000 0.000 0.277 93 N C -0.935 174.546 175.510 -0.049 0.000 1.006 93 N CA -0.331 52.701 53.050 -0.030 0.000 0.923 93 N CB 1.741 40.216 38.487 -0.019 0.000 1.140 93 N HN 0.633 nan 8.380 nan 0.000 0.488 94 A N 0.824 123.592 122.820 -0.088 0.000 2.572 94 A HA 0.885 5.205 4.320 0.000 0.000 0.295 94 A C -1.359 176.168 177.584 -0.095 0.000 1.072 94 A CA -0.636 51.353 52.037 -0.081 0.000 0.691 94 A CB 1.654 20.608 19.000 -0.077 0.000 1.291 94 A HN 0.655 nan 8.150 nan 0.000 0.404 95 A N 0.256 123.030 122.820 -0.077 0.000 2.515 95 A HA 0.798 5.118 4.320 0.000 0.000 0.296 95 A C -1.388 176.150 177.584 -0.076 0.000 1.094 95 A CA -0.539 51.448 52.037 -0.083 0.000 0.718 95 A CB 1.581 20.534 19.000 -0.079 0.000 1.307 95 A HN 1.516 nan 8.150 nan 0.000 0.408 96 V N 2.360 122.220 119.914 -0.089 0.000 2.444 96 V HA 0.312 4.432 4.120 0.000 0.000 0.294 96 V C -0.026 176.008 176.094 -0.099 0.000 1.022 96 V CA -0.313 61.938 62.300 -0.082 0.000 0.850 96 V CB 1.270 33.049 31.823 -0.074 0.000 0.992 96 V HN 0.755 nan 8.190 nan 0.000 0.426 97 I N 4.680 125.202 120.570 -0.080 0.000 2.775 97 I HA 0.120 4.290 4.170 0.000 0.000 0.290 97 I C 0.142 176.202 176.117 -0.095 0.000 1.203 97 I CA 0.739 61.990 61.300 -0.083 0.000 1.433 97 I CB 0.654 38.618 38.000 -0.060 0.000 1.354 97 I HN 0.330 nan 8.210 nan 0.000 0.579 98 V N 5.142 124.988 119.914 -0.114 0.000 3.141 98 V HA 0.368 4.488 4.120 0.000 0.000 0.312 98 V C -0.649 175.389 176.094 -0.093 0.000 1.157 98 V CA -0.467 61.761 62.300 -0.121 0.000 1.041 98 V CB 2.498 34.201 31.823 -0.201 0.000 1.071 98 V HN 0.976 nan 8.190 nan 0.000 0.441 99 D N -0.131 120.222 120.400 -0.078 0.000 2.589 99 D HA 0.291 4.931 4.640 0.000 0.000 0.268 99 D C 0.800 177.066 176.300 -0.056 0.000 1.182 99 D CA -0.217 53.750 54.000 -0.056 0.000 1.087 99 D CB 0.474 41.251 40.800 -0.038 0.000 1.186 99 D HN 0.469 nan 8.370 nan 0.000 0.620 100 E N -0.829 119.349 120.200 -0.037 0.000 2.118 100 E HA -0.146 4.204 4.350 0.000 0.000 0.195 100 E C 1.024 177.608 176.600 -0.027 0.000 0.992 100 E CA 1.015 57.398 56.400 -0.029 0.000 0.804 100 E CB -0.211 29.480 29.700 -0.014 0.000 0.741 100 E HN 0.383 nan 8.360 nan 0.000 0.458 101 N N 0.668 119.355 118.700 -0.021 0.000 2.398 101 N HA -0.035 4.705 4.740 0.000 0.000 0.188 101 N C -0.424 175.081 175.510 -0.008 0.000 1.122 101 N CA 0.351 53.396 53.050 -0.008 0.000 0.866 101 N CB 0.459 38.944 38.487 -0.002 0.000 0.970 101 N HN 0.218 nan 8.380 nan 0.000 0.462 102 E N 0.105 120.282 120.200 -0.040 0.000 2.957 102 E HA -0.126 4.224 4.350 0.000 0.000 0.287 102 E C -1.220 175.354 176.600 -0.042 0.000 0.976 102 E CA 0.440 56.800 56.400 -0.067 0.000 0.907 102 E CB -1.323 28.374 29.700 -0.004 0.000 1.456 102 E HN 0.361 nan 8.360 nan 0.000 0.421 103 D N 1.658 122.038 120.400 -0.034 0.000 2.198 103 D HA 0.200 4.840 4.640 0.000 0.000 0.245 103 D C -2.080 174.197 176.300 -0.038 0.000 1.079 103 D CA -1.644 52.344 54.000 -0.020 0.000 0.854 103 D CB 1.008 41.802 40.800 -0.011 0.000 1.148 103 D HN -0.084 nan 8.370 nan 0.000 0.456 104 P HA -0.056 nan 4.420 nan 0.000 0.263 104 P C 0.731 178.009 177.300 -0.036 0.000 1.175 104 P CA -0.024 63.050 63.100 -0.043 0.000 0.761 104 P CB 1.267 32.949 31.700 -0.031 0.000 0.794 105 R N 2.605 123.080 120.500 -0.042 0.000 2.115 105 R HA -0.036 4.304 4.340 0.000 0.000 0.230 105 R C 1.332 177.616 176.300 -0.025 0.000 1.111 105 R CA 1.441 57.521 56.100 -0.033 0.000 0.976 105 R CB -0.408 29.870 30.300 -0.037 0.000 0.870 105 R HN 0.657 nan 8.270 nan 0.000 0.445 106 G N -1.634 107.151 108.800 -0.026 0.000 2.510 106 G HA2 0.150 4.110 3.960 0.000 0.000 0.280 106 G HA3 0.150 4.110 3.960 0.000 0.000 0.280 106 G C 0.209 175.100 174.900 -0.015 0.000 1.386 106 G CA -0.175 44.913 45.100 -0.019 0.000 1.047 106 G HN 0.151 nan 8.290 nan 0.000 0.527 107 T N -0.369 114.178 114.554 -0.011 0.000 3.018 107 T HA 0.239 4.589 4.350 0.000 0.000 0.246 107 T C 0.402 175.098 174.700 -0.006 0.000 1.026 107 T CA 0.532 62.627 62.100 -0.007 0.000 1.081 107 T CB 0.166 69.031 68.868 -0.006 0.000 0.970 107 T HN 0.516 nan 8.240 nan 0.000 0.475 108 E N 0.773 120.969 120.200 -0.007 0.000 2.288 108 E HA 0.547 4.897 4.350 0.000 0.000 0.268 108 E C -1.378 175.218 176.600 -0.006 0.000 0.885 108 E CA -0.594 55.804 56.400 -0.004 0.000 0.767 108 E CB 2.376 32.075 29.700 -0.002 0.000 1.220 108 E HN 0.114 nan 8.360 nan 0.000 0.427 109 L N 2.631 123.852 121.223 -0.003 0.000 2.282 109 L HA 0.406 4.746 4.340 0.000 0.000 0.288 109 L C -0.164 176.706 176.870 -0.000 0.000 1.033 109 L CA -0.728 54.109 54.840 -0.005 0.000 0.807 109 L CB 0.853 42.911 42.059 -0.002 0.000 1.209 109 L HN 0.326 nan 8.230 nan 0.000 0.423 110 K N 2.833 123.231 120.400 -0.003 0.000 2.227 110 K HA 0.605 4.925 4.320 0.000 0.000 0.280 110 K C 0.434 177.039 176.600 0.009 0.000 1.041 110 K CA -0.185 56.103 56.287 0.003 0.000 0.905 110 K CB 1.516 34.016 32.500 -0.001 0.000 1.068 110 K HN 0.822 nan 8.250 nan 0.000 0.470 111 G N 3.591 112.403 108.800 0.019 0.000 2.796 111 G HA2 -0.181 3.779 3.960 0.000 0.000 0.571 111 G HA3 -0.181 3.779 3.960 0.000 0.000 0.571 111 G C -2.743 172.185 174.900 0.046 0.000 1.370 111 G CA -1.097 44.025 45.100 0.035 0.000 0.856 111 G HN 0.463 nan 8.290 nan 0.000 0.538 112 P HA 0.649 nan 4.420 nan 0.000 0.274 112 P C -0.134 177.232 177.300 0.109 0.000 1.246 112 P CA -0.240 62.928 63.100 0.115 0.000 0.795 112 P CB 1.004 32.806 31.700 0.171 0.000 1.006 113 I N -0.525 120.118 120.570 0.121 0.000 2.769 113 I HA 0.394 4.564 4.170 0.000 0.000 0.298 113 I C 0.039 176.239 176.117 0.138 0.000 1.128 113 I CA -1.407 59.929 61.300 0.060 0.000 1.031 113 I CB 2.268 40.286 38.000 0.030 0.000 1.235 113 I HN 0.326 nan 8.210 nan 0.000 0.423 114 A N 4.296 127.169 122.820 0.089 0.000 2.440 114 A HA 0.271 4.591 4.320 0.000 0.000 0.251 114 A C 1.342 178.992 177.584 0.109 0.000 1.089 114 A CA -0.274 51.882 52.037 0.198 0.000 0.779 114 A CB 0.258 19.355 19.000 0.162 0.000 1.022 114 A HN 0.968 nan 8.150 nan 0.000 0.492 115 R N 1.640 122.203 120.500 0.105 0.000 2.091 115 R HA -0.207 4.133 4.340 0.000 0.000 0.238 115 R C 0.939 177.262 176.300 0.038 0.000 1.136 115 R CA 2.011 58.147 56.100 0.060 0.000 0.959 115 R CB -0.465 29.864 30.300 0.048 0.000 0.856 115 R HN 0.677 nan 8.270 nan 0.000 0.437 116 E N 0.988 121.214 120.200 0.043 0.000 2.171 116 E HA -0.139 4.211 4.350 0.000 0.000 0.197 116 E C 1.974 178.569 176.600 -0.009 0.000 0.997 116 E CA 1.595 58.004 56.400 0.015 0.000 0.810 116 E CB -0.141 29.576 29.700 0.028 0.000 0.738 116 E HN 0.210 nan 8.360 nan 0.000 0.467 117 V N 0.569 120.495 119.914 0.020 0.000 2.594 117 V HA -0.263 3.857 4.120 0.000 0.000 0.253 117 V C 2.123 178.219 176.094 0.002 0.000 1.069 117 V CA 1.538 63.861 62.300 0.037 0.000 1.082 117 V CB -0.822 31.058 31.823 0.095 0.000 0.680 117 V HN 0.356 nan 8.190 nan 0.000 0.469 118 A N -0.645 122.175 122.820 0.001 0.000 1.877 118 A HA -0.266 4.054 4.320 0.000 0.000 0.216 118 A C 2.103 179.648 177.584 -0.065 0.000 1.186 118 A CA 1.533 53.565 52.037 -0.008 0.000 0.620 118 A CB -0.523 18.480 19.000 0.005 0.000 0.822 118 A HN 0.554 nan 8.150 nan 0.000 0.443 119 Q N -1.243 118.508 119.800 -0.081 0.000 2.576 119 Q HA -0.075 4.265 4.340 0.000 0.000 0.218 119 Q C 1.699 177.577 176.000 -0.202 0.000 0.983 119 Q CA 0.707 56.446 55.803 -0.107 0.000 0.920 119 Q CB -0.020 28.671 28.738 -0.079 0.000 0.973 119 Q HN 0.596 nan 8.270 nan 0.000 0.528 120 R N -1.802 118.493 120.500 -0.342 0.000 2.562 120 R HA 0.159 4.499 4.340 0.000 0.000 0.191 120 R C -0.340 175.485 176.300 -0.791 0.000 0.835 120 R CA 0.117 55.799 56.100 -0.697 0.000 1.036 120 R CB 0.911 30.505 30.300 -1.177 0.000 1.437 120 R HN 0.012 nan 8.270 nan 0.000 0.654 121 F N 0.301 120.241 119.950 -0.016 0.000 2.451 121 F HA 0.341 4.868 4.527 -0.000 0.000 0.367 121 F C 1.240 177.030 175.800 -0.016 0.000 1.100 121 F CA -0.858 57.130 58.000 -0.021 0.000 1.171 121 F CB 1.537 40.519 39.000 -0.029 0.000 1.405 121 F HN 0.092 nan 8.300 nan 0.000 0.482 122 G N 1.111 109.965 108.800 0.090 0.000 2.480 122 G HA2 -0.327 3.633 3.960 0.000 0.000 0.216 122 G HA3 -0.327 3.633 3.960 0.000 0.000 0.216 122 G C 1.821 176.759 174.900 0.062 0.000 1.200 122 G CA 1.297 46.429 45.100 0.054 0.000 0.782 122 G HN 0.571 nan 8.290 nan 0.000 0.554 123 S N 0.120 115.860 115.700 0.066 0.000 2.419 123 S HA -0.084 4.386 4.470 0.000 0.000 0.235 123 S C 2.232 176.859 174.600 0.045 0.000 1.019 123 S CA 1.459 59.685 58.200 0.045 0.000 0.982 123 S CB -0.338 62.882 63.200 0.034 0.000 0.789 123 S HN 0.127 nan 8.310 nan 0.000 0.490 124 V N 2.119 122.078 119.914 0.075 0.000 2.379 124 V HA -0.022 4.098 4.120 0.000 0.000 0.245 124 V C 3.116 179.242 176.094 0.054 0.000 1.044 124 V CA 1.484 63.819 62.300 0.057 0.000 1.036 124 V CB -1.424 30.451 31.823 0.087 0.000 0.664 124 V HN 0.663 nan 8.190 nan 0.000 0.453 125 A N 0.924 123.785 122.820 0.069 0.000 1.855 125 A HA -0.167 4.153 4.320 0.000 0.000 0.215 125 A C 2.306 179.910 177.584 0.033 0.000 1.191 125 A CA 1.903 53.969 52.037 0.049 0.000 0.613 125 A CB -0.844 18.183 19.000 0.045 0.000 0.829 125 A HN 0.676 nan 8.150 nan 0.000 0.442 126 S N -0.782 114.936 115.700 0.030 0.000 2.805 126 S HA 0.385 4.855 4.470 0.000 0.000 0.230 126 S C 0.910 175.521 174.600 0.018 0.000 0.968 126 S CA 0.708 58.921 58.200 0.021 0.000 0.976 126 S CB -0.212 62.999 63.200 0.019 0.000 0.787 126 S HN 1.006 nan 8.310 nan 0.000 0.533 127 A N -0.320 122.511 122.820 0.019 0.000 2.600 127 A HA 0.789 5.109 4.320 0.000 0.000 0.252 127 A C 0.819 178.411 177.584 0.013 0.000 1.200 127 A CA 0.129 52.174 52.037 0.013 0.000 0.981 127 A CB 0.029 19.035 19.000 0.010 0.000 1.207 127 A HN 0.716 nan 8.150 nan 0.000 0.577 128 A N -0.290 122.541 122.820 0.019 0.000 2.351 128 A HA 0.547 4.867 4.320 0.000 0.000 0.257 128 A C 1.167 178.763 177.584 0.020 0.000 1.087 128 A CA 0.604 52.653 52.037 0.021 0.000 0.798 128 A CB 0.228 19.246 19.000 0.029 0.000 1.033 128 A HN 0.214 nan 8.150 nan 0.000 0.488 129 T N 1.354 115.921 114.554 0.021 0.000 2.837 129 T HA 0.175 4.525 4.350 0.000 0.000 0.248 129 T C 0.588 175.303 174.700 0.025 0.000 1.033 129 T CA 1.049 63.161 62.100 0.020 0.000 1.150 129 T CB -0.159 68.721 68.868 0.019 0.000 0.865 129 T HN 0.626 nan 8.240 nan 0.000 0.425 130 M N 1.034 120.654 119.600 0.033 0.000 2.393 130 M HA 0.524 5.004 4.480 0.000 0.000 0.316 130 M C -1.326 175.006 176.300 0.054 0.000 1.087 130 M CA -0.380 54.944 55.300 0.040 0.000 0.937 130 M CB 2.771 35.399 32.600 0.045 0.000 1.668 130 M HN 0.012 nan 8.290 nan 0.000 0.438 131 I N 3.267 123.868 120.570 0.052 0.000 2.466 131 I HA 0.358 4.528 4.170 0.000 0.000 0.279 131 I C -0.363 175.793 176.117 0.065 0.000 1.033 131 I CA -0.739 60.599 61.300 0.064 0.000 1.123 131 I CB 1.351 39.380 38.000 0.048 0.000 1.237 131 I HN 0.434 nan 8.210 nan 0.000 0.460 132 V N 0.000 119.971 119.914 0.095 0.000 2.409 132 V HA 0.000 4.120 4.120 0.000 0.000 0.244 132 V CA 0.000 62.342 62.300 0.070 0.000 1.235 132 V CB 0.000 31.860 31.823 0.061 0.000 1.184 132 V HN 0.000 nan 8.190 nan 0.000 0.556