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 1xo7_1_D DATA FIRST_RESID 1 DATA SEQUENCE MPVVTDKVYF DITIGDEPVG RVVIGLFGND VPKTVENFKQ LASGENGFGY DATA SEQUENCE KGSIFHRVIR NFMIQGGDFT NFDGTGGKSI YGTRFDDENL KIKHFVGAVS DATA SEQUENCE MANAGPNSNG SQFFVTTAPT PWLDGRHVVF GKVVEGMDVV KKVENTKTGL DATA SEQUENCE NDKPKKAVKI NDCGVL 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 0.000 176.098 176.300 -0.337 0.000 1.140 1 M CA 0.000 55.127 55.300 -0.288 0.000 0.988 1 M CB 0.000 32.428 32.600 -0.286 0.000 1.302 2 P HA 0.264 nan 4.420 nan 0.000 0.269 2 P C -1.263 175.757 177.300 -0.467 0.000 1.215 2 P CA -0.544 62.139 63.100 -0.695 0.000 0.780 2 P CB 0.440 31.184 31.700 -1.592 0.000 0.898 3 V N 2.981 122.767 119.914 -0.213 0.000 2.432 3 V HA 0.092 4.212 4.120 0.000 0.000 0.275 3 V C 0.425 176.634 176.094 0.191 0.000 1.043 3 V CA -0.641 61.654 62.300 -0.008 0.000 0.925 3 V CB 1.518 33.334 31.823 -0.011 0.000 0.985 3 V HN 0.280 nan 8.190 nan 0.000 0.466 4 V N 5.311 125.355 119.914 0.218 0.000 2.572 4 V HA 0.175 4.295 4.120 0.000 0.000 0.291 4 V C 1.298 177.460 176.094 0.113 0.000 1.039 4 V CA 0.955 63.380 62.300 0.208 0.000 1.055 4 V CB 1.318 33.212 31.823 0.119 0.000 0.969 4 V HN 1.144 nan 8.190 nan 0.000 0.482 5 T N -0.672 113.944 114.554 0.102 0.000 2.958 5 T HA 0.292 4.642 4.350 0.000 0.000 0.256 5 T C 0.205 174.935 174.700 0.050 0.000 0.983 5 T CA -0.128 62.014 62.100 0.070 0.000 0.924 5 T CB 0.526 69.441 68.868 0.078 0.000 1.136 5 T HN 0.566 nan 8.240 nan 0.000 0.506 6 D N 0.235 120.662 120.400 0.044 0.000 2.599 6 D HA 0.471 5.111 4.640 0.000 0.000 0.252 6 D C -1.416 174.894 176.300 0.018 0.000 1.232 6 D CA -0.519 53.502 54.000 0.034 0.000 0.819 6 D CB 2.720 43.547 40.800 0.044 0.000 1.401 6 D HN 0.116 nan 8.370 nan 0.000 0.429 7 K N 0.576 120.990 120.400 0.023 0.000 2.427 7 K HA 0.648 4.968 4.320 0.000 0.000 0.252 7 K C -1.135 175.482 176.600 0.028 0.000 0.931 7 K CA -0.806 55.487 56.287 0.011 0.000 0.793 7 K CB 2.947 35.454 32.500 0.013 0.000 1.211 7 K HN 0.036 nan 8.250 nan 0.000 0.426 8 V N 2.980 122.885 119.914 -0.014 0.000 2.715 8 V HA 0.433 4.553 4.120 0.000 0.000 0.310 8 V C -1.197 174.820 176.094 -0.129 0.000 1.054 8 V CA -0.791 61.456 62.300 -0.088 0.000 0.928 8 V CB 1.307 33.060 31.823 -0.117 0.000 1.007 8 V HN 0.721 nan 8.190 nan 0.000 0.437 9 Y N 2.487 122.698 120.300 -0.148 0.000 2.409 9 Y HA 0.861 5.411 4.550 0.000 0.000 0.339 9 Y C -1.467 174.455 175.900 0.036 0.000 1.033 9 Y CA -1.567 56.476 58.100 -0.096 0.000 1.094 9 Y CB 1.312 39.774 38.460 0.003 0.000 1.210 9 Y HN 0.357 nan 8.280 nan 0.000 0.456 10 F N 2.736 122.781 119.950 0.159 0.000 2.477 10 F HA 0.330 4.858 4.527 0.000 0.000 0.335 10 F C -0.682 175.248 175.800 0.217 0.000 1.130 10 F CA -1.754 56.324 58.000 0.130 0.000 0.948 10 F CB 1.600 40.702 39.000 0.171 0.000 1.154 10 F HN 0.579 nan 8.300 nan 0.000 0.439 11 D N 4.797 125.446 120.400 0.415 0.000 2.313 11 D HA 0.333 4.973 4.640 0.000 0.000 0.239 11 D C 0.086 176.521 176.300 0.224 0.000 1.142 11 D CA 0.078 54.248 54.000 0.284 0.000 0.847 11 D CB 1.755 42.705 40.800 0.250 0.000 1.082 11 D HN 0.196 nan 8.370 nan 0.000 0.480 12 I N 2.086 122.774 120.570 0.197 0.000 2.412 12 I HA 0.202 4.372 4.170 0.000 0.000 0.296 12 I C 0.902 177.097 176.117 0.129 0.000 0.987 12 I CA -0.505 60.901 61.300 0.177 0.000 1.180 12 I CB 1.666 39.775 38.000 0.181 0.000 1.340 12 I HN 0.236 nan 8.210 nan 0.000 0.455 13 T N 4.028 118.654 114.554 0.120 0.000 2.912 13 T HA 0.767 5.117 4.350 0.000 0.000 0.288 13 T C -0.433 174.322 174.700 0.092 0.000 1.030 13 T CA -0.717 61.439 62.100 0.093 0.000 1.020 13 T CB 2.235 71.151 68.868 0.081 0.000 1.056 13 T HN 0.351 nan 8.240 nan 0.000 0.480 14 I N 1.598 122.212 120.570 0.072 0.000 2.410 14 I HA 0.528 4.698 4.170 0.000 0.000 0.286 14 I C 1.083 177.233 176.117 0.055 0.000 1.009 14 I CA -0.683 60.658 61.300 0.067 0.000 1.111 14 I CB 1.383 39.416 38.000 0.055 0.000 1.262 14 I HN 1.140 nan 8.210 nan 0.000 0.443 15 G N 4.290 113.123 108.800 0.055 0.000 2.273 15 G HA2 -0.276 3.684 3.960 0.000 0.000 0.280 15 G HA3 -0.276 3.684 3.960 0.000 0.000 0.280 15 G C 0.387 175.312 174.900 0.041 0.000 1.047 15 G CA 0.391 45.517 45.100 0.044 0.000 0.869 15 G HN 0.851 nan 8.290 nan 0.000 0.502 16 D N -1.333 119.096 120.400 0.048 0.000 3.006 16 D HA -0.143 4.497 4.640 0.000 0.000 0.208 16 D C 0.512 176.838 176.300 0.043 0.000 1.116 16 D CA 1.900 55.927 54.000 0.045 0.000 0.998 16 D CB -0.462 40.359 40.800 0.036 0.000 1.124 16 D HN 0.729 nan 8.370 nan 0.000 0.413 17 E N 1.016 121.243 120.200 0.044 0.000 2.167 17 E HA 0.254 4.604 4.350 0.000 0.000 0.284 17 E C -2.127 174.502 176.600 0.049 0.000 1.016 17 E CA -1.578 54.846 56.400 0.041 0.000 0.817 17 E CB 1.036 30.758 29.700 0.036 0.000 1.080 17 E HN 0.174 nan 8.360 nan 0.000 0.397 18 P HA -0.012 nan 4.420 nan 0.000 0.271 18 P C 0.675 178.006 177.300 0.052 0.000 1.216 18 P CA 0.054 63.188 63.100 0.057 0.000 0.771 18 P CB 0.814 32.545 31.700 0.053 0.000 0.864 19 V N -0.377 119.573 119.914 0.061 0.000 3.477 19 V HA 0.599 4.719 4.120 0.000 0.000 0.297 19 V C 0.603 176.730 176.094 0.055 0.000 1.433 19 V CA 0.403 62.733 62.300 0.051 0.000 1.052 19 V CB -0.419 31.431 31.823 0.046 0.000 0.895 19 V HN 0.871 nan 8.190 nan 0.000 0.438 20 G N 0.727 109.569 108.800 0.069 0.000 2.384 20 G HA2 0.069 4.029 3.960 0.000 0.000 0.668 20 G HA3 0.069 4.029 3.960 0.000 0.000 0.668 20 G C -0.844 174.119 174.900 0.105 0.000 1.280 20 G CA -0.399 44.744 45.100 0.072 0.000 0.992 20 G HN 0.643 nan 8.290 nan 0.000 0.512 21 R N -0.745 119.816 120.500 0.101 0.000 2.514 21 R HA 0.711 5.051 4.340 0.000 0.000 0.301 21 R C -0.676 175.700 176.300 0.126 0.000 0.962 21 R CA -0.688 55.497 56.100 0.143 0.000 0.882 21 R CB 1.778 32.147 30.300 0.115 0.000 1.143 21 R HN 0.566 nan 8.270 nan 0.000 0.452 22 V N 4.834 124.852 119.914 0.174 0.000 2.459 22 V HA 0.389 4.509 4.120 0.000 0.000 0.295 22 V C -0.478 175.651 176.094 0.059 0.000 1.029 22 V CA -0.720 61.649 62.300 0.114 0.000 0.874 22 V CB 1.848 33.774 31.823 0.173 0.000 0.985 22 V HN 0.521 nan 8.190 nan 0.000 0.438 23 V N 6.273 126.192 119.914 0.008 0.000 2.459 23 V HA 0.523 4.643 4.120 0.000 0.000 0.295 23 V C -0.239 175.798 176.094 -0.094 0.000 1.029 23 V CA -0.443 61.839 62.300 -0.031 0.000 0.874 23 V CB 1.787 33.614 31.823 0.007 0.000 0.985 23 V HN 0.665 nan 8.190 nan 0.000 0.438 24 I N 3.628 124.098 120.570 -0.166 0.000 2.378 24 I HA 0.573 4.744 4.170 0.000 0.000 0.291 24 I C 0.812 176.817 176.117 -0.188 0.000 0.992 24 I CA -0.203 60.966 61.300 -0.218 0.000 1.154 24 I CB 1.785 39.600 38.000 -0.309 0.000 1.315 24 I HN 0.731 nan 8.210 nan 0.000 0.448 25 G N 6.928 115.602 108.800 -0.211 0.000 2.377 25 G HA2 0.681 4.641 3.960 0.000 0.000 0.299 25 G HA3 0.681 4.641 3.960 0.000 0.000 0.299 25 G C -0.804 173.868 174.900 -0.379 0.000 1.150 25 G CA -0.432 44.558 45.100 -0.184 0.000 0.847 25 G HN 0.426 nan 8.290 nan 0.000 0.501 26 L N 0.779 121.851 121.223 -0.252 0.000 2.346 26 L HA 0.450 4.791 4.340 0.000 0.000 0.274 26 L C -0.490 176.339 176.870 -0.067 0.000 1.007 26 L CA -0.729 53.946 54.840 -0.275 0.000 0.818 26 L CB 2.296 44.329 42.059 -0.044 0.000 1.284 26 L HN 0.527 nan 8.230 nan 0.000 0.424 27 F N 1.155 121.132 119.950 0.044 0.000 2.508 27 F HA 0.208 4.735 4.527 0.000 0.000 0.329 27 F C 1.517 177.353 175.800 0.060 0.000 1.198 27 F CA -0.667 57.356 58.000 0.038 0.000 1.268 27 F CB 0.636 39.656 39.000 0.033 0.000 1.584 27 F HN 0.749 nan 8.300 nan 0.000 0.570 28 G N 0.610 109.539 108.800 0.215 0.000 2.471 28 G HA2 -0.224 3.736 3.960 0.000 0.000 0.219 28 G HA3 -0.224 3.736 3.960 0.000 0.000 0.219 28 G C 1.504 176.473 174.900 0.116 0.000 1.125 28 G CA 0.382 45.569 45.100 0.144 0.000 0.775 28 G HN 0.326 nan 8.290 nan 0.000 0.548 29 N N 1.202 119.967 118.700 0.109 0.000 2.270 29 N HA -0.041 4.699 4.740 0.000 0.000 0.181 29 N C 1.463 177.012 175.510 0.065 0.000 1.016 29 N CA 1.016 54.107 53.050 0.069 0.000 0.870 29 N CB -0.057 38.455 38.487 0.041 0.000 0.979 29 N HN 0.368 nan 8.380 nan 0.000 0.431 30 D N -0.075 120.380 120.400 0.091 0.000 2.277 30 D HA 0.030 4.670 4.640 0.000 0.000 0.209 30 D C 0.465 176.830 176.300 0.108 0.000 0.970 30 D CA 0.666 54.711 54.000 0.076 0.000 0.874 30 D CB 1.094 41.930 40.800 0.060 0.000 0.982 30 D HN 0.119 nan 8.370 nan 0.000 0.504 31 V N -0.813 119.193 119.914 0.154 0.000 2.502 31 V HA 0.215 4.335 4.120 0.000 0.000 0.261 31 V C -2.249 173.929 176.094 0.139 0.000 0.996 31 V CA -1.167 61.226 62.300 0.155 0.000 1.095 31 V CB 1.301 33.245 31.823 0.202 0.000 1.325 31 V HN -0.203 nan 8.190 nan 0.000 0.574 32 P HA -0.138 nan 4.420 nan 0.000 0.216 32 P C 1.350 178.702 177.300 0.087 0.000 1.150 32 P CA 1.580 64.733 63.100 0.088 0.000 0.837 32 P CB 0.499 32.235 31.700 0.061 0.000 0.786 33 K N -0.806 119.643 120.400 0.081 0.000 2.103 33 K HA -0.019 4.302 4.320 0.000 0.000 0.204 33 K C 2.181 178.858 176.600 0.129 0.000 1.052 33 K CA 1.535 57.865 56.287 0.072 0.000 0.945 33 K CB -0.632 31.821 32.500 -0.078 0.000 0.722 33 K HN 0.102 nan 8.250 nan 0.000 0.443 34 T N 0.443 115.103 114.554 0.177 0.000 2.942 34 T HA -0.052 4.298 4.350 0.000 0.000 0.265 34 T C 1.897 176.581 174.700 -0.026 0.000 1.062 34 T CA 0.757 62.962 62.100 0.176 0.000 1.139 34 T CB 0.017 68.969 68.868 0.141 0.000 0.883 34 T HN -0.073 nan 8.240 nan 0.000 0.468 35 V N 1.436 121.379 119.914 0.049 0.000 2.453 35 V HA -0.107 4.013 4.120 0.000 0.000 0.247 35 V C 2.539 178.686 176.094 0.089 0.000 1.048 35 V CA 1.578 63.930 62.300 0.087 0.000 1.049 35 V CB -0.420 31.481 31.823 0.129 0.000 0.672 35 V HN 0.534 nan 8.190 nan 0.000 0.457 36 E N 0.495 120.731 120.200 0.061 0.000 2.110 36 E HA -0.295 4.055 4.350 0.000 0.000 0.193 36 E C 2.051 178.611 176.600 -0.067 0.000 0.988 36 E CA 1.658 58.069 56.400 0.018 0.000 0.804 36 E CB -0.122 29.609 29.700 0.053 0.000 0.745 36 E HN 0.642 nan 8.360 nan 0.000 0.458 37 N N -0.135 118.502 118.700 -0.105 0.000 2.043 37 N HA -0.210 4.530 4.740 0.000 0.000 0.193 37 N C 1.624 177.090 175.510 -0.074 0.000 1.037 37 N CA 1.518 54.434 53.050 -0.223 0.000 0.851 37 N CB -0.464 37.878 38.487 -0.242 0.000 1.027 37 N HN 0.190 nan 8.380 nan 0.000 0.422 38 F N 1.168 121.042 119.950 -0.127 0.000 2.134 38 F HA -0.050 4.478 4.527 0.001 0.000 0.299 38 F C 2.063 177.863 175.800 -0.001 0.000 1.097 38 F CA 1.441 59.437 58.000 -0.007 0.000 1.264 38 F CB -0.096 38.885 39.000 -0.032 0.000 1.001 38 F HN 0.026 nan 8.300 nan 0.000 0.479 39 K N -0.383 120.069 120.400 0.086 0.000 2.097 39 K HA -0.195 4.125 4.320 0.000 0.000 0.206 39 K C 2.068 178.576 176.600 -0.152 0.000 1.049 39 K CA 1.693 57.963 56.287 -0.029 0.000 0.933 39 K CB -0.271 32.232 32.500 0.005 0.000 0.717 39 K HN 0.421 nan 8.250 nan 0.000 0.442 40 Q N 0.410 120.093 119.800 -0.194 0.000 2.187 40 Q HA -0.020 4.320 4.340 0.000 0.000 0.199 40 Q C 2.116 177.873 176.000 -0.404 0.000 0.957 40 Q CA 0.725 56.361 55.803 -0.279 0.000 0.857 40 Q CB 0.068 28.628 28.738 -0.298 0.000 0.929 40 Q HN 0.307 nan 8.270 nan 0.000 0.453 41 L N 0.064 121.008 121.223 -0.464 0.000 2.083 41 L HA -0.171 4.170 4.340 0.000 0.000 0.209 41 L C 2.474 178.983 176.870 -0.603 0.000 1.083 41 L CA 1.018 55.428 54.840 -0.716 0.000 0.752 41 L CB -0.544 40.842 42.059 -1.122 0.000 0.899 41 L HN 0.187 nan 8.230 nan 0.000 0.433 42 A N 0.100 122.699 122.820 -0.369 0.000 1.898 42 A HA -0.194 4.126 4.320 0.000 0.000 0.216 42 A C 2.514 179.972 177.584 -0.210 0.000 1.181 42 A CA 1.844 53.775 52.037 -0.177 0.000 0.620 42 A CB -0.658 18.232 19.000 -0.183 0.000 0.819 42 A HN 0.498 nan 8.150 nan 0.000 0.442 43 S N -1.385 114.179 115.700 -0.227 0.000 2.453 43 S HA 0.273 4.743 4.470 0.000 0.000 0.231 43 S C 1.571 176.040 174.600 -0.218 0.000 1.005 43 S CA 1.236 59.322 58.200 -0.189 0.000 0.949 43 S CB -0.718 62.386 63.200 -0.160 0.000 0.774 43 S HN 1.985 nan 8.310 nan 0.000 0.510 44 G N 2.227 110.839 108.800 -0.313 0.000 2.179 44 G HA2 -0.360 3.600 3.960 0.000 0.000 0.257 44 G HA3 -0.360 3.600 3.960 0.000 0.000 0.257 44 G C 0.590 175.267 174.900 -0.371 0.000 1.010 44 G CA 0.610 45.487 45.100 -0.372 0.000 0.736 44 G HN 0.807 nan 8.290 nan 0.000 0.513 45 E N -0.292 119.700 120.200 -0.346 0.000 2.153 45 E HA -0.167 4.183 4.350 0.000 0.000 0.194 45 E C 1.675 178.077 176.600 -0.330 0.000 0.988 45 E CA 1.333 57.569 56.400 -0.273 0.000 0.811 45 E CB -0.371 29.180 29.700 -0.248 0.000 0.746 45 E HN 0.625 nan 8.360 nan 0.000 0.466 46 N N 0.132 118.512 118.700 -0.532 0.000 2.398 46 N HA 0.138 4.878 4.740 0.000 0.000 0.188 46 N C 0.730 175.913 175.510 -0.546 0.000 1.122 46 N CA 0.493 53.194 53.050 -0.581 0.000 0.866 46 N CB 1.049 39.032 38.487 -0.840 0.000 0.970 46 N HN 0.391 nan 8.380 nan 0.000 0.462 47 G N 0.047 108.566 108.800 -0.468 0.000 2.179 47 G HA2 -0.208 3.752 3.960 0.000 0.000 0.220 47 G HA3 -0.208 3.752 3.960 0.000 0.000 0.220 47 G C -0.150 174.684 174.900 -0.110 0.000 0.990 47 G CA 0.140 45.120 45.100 -0.199 0.000 0.646 47 G HN 0.385 nan 8.290 nan 0.000 0.517 48 F N -2.228 117.559 119.950 -0.272 0.000 2.686 48 F HA 0.866 5.393 4.527 -0.001 0.000 0.311 48 F C 0.465 175.833 175.800 -0.721 0.000 1.128 48 F CA -0.626 57.108 58.000 -0.444 0.000 0.946 48 F CB 1.065 39.832 39.000 -0.388 0.000 1.336 48 F HN 1.256 nan 8.300 nan 0.000 0.457 49 G N 0.125 108.375 108.800 -0.916 0.000 2.356 49 G HA2 0.032 3.992 3.960 0.000 0.000 0.266 49 G HA3 0.032 3.992 3.960 0.000 0.000 0.266 49 G C -1.009 173.485 174.900 -0.676 0.000 1.312 49 G CA -0.475 43.994 45.100 -1.051 0.000 0.922 49 G HN 0.788 nan 8.290 nan 0.000 0.480 50 Y N 0.805 120.926 120.300 -0.298 0.000 2.516 50 Y HA 0.195 4.745 4.550 0.000 0.000 0.291 50 Y C 1.920 177.714 175.900 -0.175 0.000 1.131 50 Y CA 0.878 58.865 58.100 -0.188 0.000 1.281 50 Y CB 0.283 38.615 38.460 -0.214 0.000 1.013 50 Y HN 0.325 nan 8.280 nan 0.000 0.554 51 K N 0.717 121.106 120.400 -0.019 0.000 2.451 51 K HA 0.143 4.463 4.320 0.000 0.000 0.280 51 K C 1.164 177.787 176.600 0.039 0.000 1.020 51 K CA 0.962 57.245 56.287 -0.006 0.000 1.008 51 K CB 0.229 32.714 32.500 -0.025 0.000 0.917 51 K HN 0.414 nan 8.250 nan 0.000 0.478 52 G N 2.339 111.176 108.800 0.061 0.000 2.189 52 G HA2 -0.342 3.618 3.960 0.000 0.000 0.267 52 G HA3 -0.342 3.618 3.960 0.000 0.000 0.267 52 G C 0.100 175.140 174.900 0.232 0.000 0.975 52 G CA 0.657 45.833 45.100 0.127 0.000 0.644 52 G HN 0.898 nan 8.290 nan 0.000 0.537 53 S N -0.004 115.775 115.700 0.131 0.000 2.624 53 S HA 0.735 5.205 4.470 0.000 0.000 0.263 53 S C 0.547 175.132 174.600 -0.026 0.000 1.287 53 S CA -0.005 58.215 58.200 0.034 0.000 0.990 53 S CB 1.553 64.707 63.200 -0.076 0.000 0.950 53 S HN 1.519 nan 8.310 nan 0.000 0.561 54 I N -2.980 117.550 120.570 -0.067 0.000 3.067 54 I HA 0.637 4.807 4.170 0.000 0.000 0.312 54 I C -1.266 174.677 176.117 -0.290 0.000 1.073 54 I CA -1.575 59.699 61.300 -0.044 0.000 1.016 54 I CB 1.316 39.433 38.000 0.194 0.000 1.227 54 I HN 0.485 nan 8.210 nan 0.000 0.456 55 F N 3.470 123.416 119.950 -0.006 0.000 2.423 55 F HA 0.242 4.769 4.527 0.001 0.000 0.356 55 F C 1.743 177.490 175.800 -0.089 0.000 1.170 55 F CA -0.249 57.692 58.000 -0.098 0.000 1.163 55 F CB -0.038 38.905 39.000 -0.096 0.000 1.318 55 F HN 0.511 nan 8.300 nan 0.000 0.569 56 H N 1.868 120.977 119.070 0.066 0.000 2.535 56 H HA 0.255 4.811 4.556 0.000 0.000 0.273 56 H C 0.134 175.509 175.328 0.079 0.000 0.983 56 H CA 0.236 56.327 56.048 0.071 0.000 1.238 56 H CB 0.377 30.159 29.762 0.032 0.000 1.412 56 H HN 0.345 nan 8.280 nan 0.000 0.562 57 R N 1.408 121.668 120.500 -0.400 0.000 2.538 57 R HA 0.405 4.745 4.340 0.000 0.000 0.292 57 R C -1.185 175.063 176.300 -0.088 0.000 1.008 57 R CA -0.679 55.319 56.100 -0.169 0.000 0.896 57 R CB 3.013 33.206 30.300 -0.178 0.000 1.187 57 R HN 0.145 nan 8.270 nan 0.000 0.440 58 V N 0.544 120.450 119.914 -0.013 0.000 2.709 58 V HA 0.687 4.807 4.120 0.000 0.000 0.308 58 V C -0.309 175.808 176.094 0.038 0.000 1.062 58 V CA -0.900 61.403 62.300 0.005 0.000 0.901 58 V CB 2.286 34.110 31.823 0.002 0.000 1.003 58 V HN 0.651 nan 8.190 nan 0.000 0.425 59 I N 3.788 124.408 120.570 0.083 0.000 2.411 59 I HA 0.500 4.670 4.170 0.000 0.000 0.284 59 I C 0.477 176.677 176.117 0.138 0.000 1.012 59 I CA -0.643 60.732 61.300 0.126 0.000 1.119 59 I CB 1.524 39.677 38.000 0.256 0.000 1.261 59 I HN 0.783 nan 8.210 nan 0.000 0.448 60 R N 6.231 126.776 120.500 0.074 0.000 2.523 60 R HA -0.094 4.246 4.340 0.000 0.000 0.281 60 R C 0.206 176.574 176.300 0.112 0.000 0.969 60 R CA 0.833 56.972 56.100 0.066 0.000 1.093 60 R CB 0.162 30.480 30.300 0.030 0.000 0.917 60 R HN 0.779 nan 8.270 nan 0.000 0.408 61 N N 1.840 120.614 118.700 0.123 0.000 2.850 61 N HA -0.253 4.488 4.740 0.000 0.000 0.249 61 N C -0.656 175.046 175.510 0.321 0.000 1.060 61 N CA 1.650 54.796 53.050 0.161 0.000 0.825 61 N CB -1.136 37.413 38.487 0.103 0.000 1.132 61 N HN 0.593 nan 8.380 nan 0.000 0.564 62 F N -0.239 119.721 119.950 0.017 0.000 1.811 62 F HA 0.445 4.972 4.527 0.000 0.000 0.232 62 F C -0.148 175.662 175.800 0.018 0.000 1.232 62 F CA 0.980 58.997 58.000 0.029 0.000 1.312 62 F CB 0.133 39.154 39.000 0.035 0.000 1.880 62 F HN 0.003 nan 8.300 nan 0.000 0.287 63 M N 1.412 121.000 119.600 -0.020 0.000 2.643 63 M HA 0.533 5.013 4.480 0.000 0.000 0.276 63 M C -2.022 174.265 176.300 -0.022 0.000 1.200 63 M CA -0.826 54.392 55.300 -0.136 0.000 0.863 63 M CB 3.015 35.413 32.600 -0.337 0.000 1.711 63 M HN 0.199 nan 8.290 nan 0.000 0.492 64 I N -0.609 119.945 120.570 -0.026 0.000 2.608 64 I HA 0.669 4.839 4.170 0.000 0.000 0.295 64 I C -1.584 174.583 176.117 0.083 0.000 1.049 64 I CA -0.631 60.642 61.300 -0.045 0.000 1.063 64 I CB 2.485 40.309 38.000 -0.293 0.000 1.248 64 I HN 0.865 nan 8.210 nan 0.000 0.424 65 Q N 4.103 123.947 119.800 0.073 0.000 2.325 65 Q HA 0.735 5.075 4.340 0.000 0.000 0.270 65 Q C -0.359 175.534 176.000 -0.178 0.000 1.020 65 Q CA -0.706 55.075 55.803 -0.038 0.000 0.785 65 Q CB 2.542 31.183 28.738 -0.161 0.000 1.259 65 Q HN 1.013 nan 8.270 nan 0.000 0.452 66 G N -0.531 107.984 108.800 -0.474 0.000 3.086 66 G HA2 0.616 4.577 3.960 0.000 0.000 0.282 66 G HA3 0.616 4.577 3.960 0.000 0.000 0.282 66 G C 0.186 174.660 174.900 -0.711 0.000 1.343 66 G CA -0.301 44.305 45.100 -0.824 0.000 0.895 66 G HN 0.807 nan 8.290 nan 0.000 0.557 67 G N -0.741 107.767 108.800 -0.488 0.000 2.175 67 G HA2 -0.216 3.744 3.960 0.000 0.000 0.244 67 G HA3 -0.216 3.744 3.960 0.000 0.000 0.244 67 G C 0.197 175.151 174.900 0.090 0.000 0.982 67 G CA 0.686 45.843 45.100 0.094 0.000 0.641 67 G HN 0.923 nan 8.290 nan 0.000 0.527 68 D N 0.886 121.183 120.400 -0.172 0.000 2.522 68 D HA 0.426 5.066 4.640 0.000 0.000 0.218 68 D C 1.475 177.400 176.300 -0.626 0.000 1.149 68 D CA -0.958 52.816 54.000 -0.376 0.000 0.981 68 D CB -0.790 39.767 40.800 -0.404 0.000 1.041 68 D HN 0.339 nan 8.370 nan 0.000 0.518 69 F N 0.767 120.489 119.950 -0.379 0.000 2.797 69 F HA 0.131 4.658 4.527 -0.000 0.000 0.302 69 F C 1.779 177.372 175.800 -0.345 0.000 1.130 69 F CA 0.372 58.057 58.000 -0.525 0.000 1.387 69 F CB -0.787 38.114 39.000 -0.166 0.000 1.107 69 F HN 0.141 nan 8.300 nan 0.000 0.577 70 T N -2.498 111.782 114.554 -0.457 0.000 2.925 70 T HA 0.095 4.446 4.350 0.000 0.000 0.245 70 T C 1.377 176.110 174.700 0.054 0.000 1.025 70 T CA 0.783 62.807 62.100 -0.126 0.000 1.149 70 T CB -0.376 68.352 68.868 -0.234 0.000 0.866 70 T HN 0.201 nan 8.240 nan 0.000 0.437 71 N N -0.048 118.620 118.700 -0.053 0.000 2.197 71 N HA 0.292 5.032 4.740 0.000 0.000 0.201 71 N C -0.341 175.284 175.510 0.191 0.000 1.148 71 N CA -0.283 52.815 53.050 0.080 0.000 0.883 71 N CB 0.070 38.532 38.487 -0.042 0.000 1.012 71 N HN 0.357 nan 8.380 nan 0.000 0.507 72 F N 0.708 120.585 119.950 -0.123 0.000 3.069 72 F HA -0.254 4.273 4.527 0.000 0.000 0.285 72 F C 0.420 176.125 175.800 -0.158 0.000 0.827 72 F CA 1.025 58.966 58.000 -0.097 0.000 1.108 72 F CB -1.858 37.128 39.000 -0.024 0.000 1.252 72 F HN 0.201 nan 8.300 nan 0.000 0.483 73 D N -2.051 118.208 120.400 -0.235 0.000 2.480 73 D HA 0.379 5.019 4.640 0.000 0.000 0.276 73 D C 1.457 177.461 176.300 -0.493 0.000 1.294 73 D CA 0.783 54.622 54.000 -0.269 0.000 0.829 73 D CB 0.168 40.934 40.800 -0.057 0.000 1.242 73 D HN 0.531 nan 8.370 nan 0.000 0.513 74 G N 0.329 108.651 108.800 -0.796 0.000 2.176 74 G HA2 -0.315 3.645 3.960 0.000 0.000 0.232 74 G HA3 -0.315 3.645 3.960 0.000 0.000 0.232 74 G C 1.114 175.901 174.900 -0.188 0.000 0.986 74 G CA 0.835 45.662 45.100 -0.455 0.000 0.643 74 G HN 0.777 nan 8.290 nan 0.000 0.522 75 T N -1.736 112.710 114.554 -0.180 0.000 3.060 75 T HA 0.571 4.921 4.350 0.000 0.000 0.249 75 T C 1.363 175.994 174.700 -0.115 0.000 1.079 75 T CA 1.222 63.259 62.100 -0.105 0.000 1.013 75 T CB 0.928 69.753 68.868 -0.071 0.000 0.975 75 T HN 1.359 nan 8.240 nan 0.000 0.518 76 G N -0.239 108.457 108.800 -0.172 0.000 3.122 76 G HA2 0.664 4.624 3.960 0.000 0.000 0.180 76 G HA3 0.664 4.624 3.960 0.000 0.000 0.180 76 G C 0.198 174.932 174.900 -0.278 0.000 1.279 76 G CA -0.479 44.495 45.100 -0.210 0.000 0.987 76 G HN 1.110 nan 8.290 nan 0.000 0.589 77 G N -1.175 107.352 108.800 -0.455 0.000 2.699 77 G HA2 0.433 4.393 3.960 0.000 0.000 0.686 77 G HA3 0.433 4.393 3.960 0.000 0.000 0.686 77 G C -0.574 174.071 174.900 -0.426 0.000 1.301 77 G CA 0.166 44.867 45.100 -0.664 0.000 0.816 77 G HN 1.438 nan 8.290 nan 0.000 0.595 78 K N -1.493 118.688 120.400 -0.365 0.000 2.575 78 K HA 0.807 5.127 4.320 0.000 0.000 0.279 78 K C 0.134 176.812 176.600 0.129 0.000 0.969 78 K CA -0.322 55.918 56.287 -0.078 0.000 0.868 78 K CB 1.427 33.840 32.500 -0.145 0.000 1.457 78 K HN 1.618 nan 8.250 nan 0.000 0.426 79 S N 0.289 116.087 115.700 0.164 0.000 2.707 79 S HA 0.272 4.743 4.470 0.000 0.000 0.276 79 S C 1.459 176.081 174.600 0.038 0.000 1.179 79 S CA -0.634 57.657 58.200 0.152 0.000 0.992 79 S CB 0.188 63.535 63.200 0.245 0.000 1.030 79 S HN 0.811 nan 8.310 nan 0.000 0.554 80 I N -2.145 118.279 120.570 -0.242 0.000 3.001 80 I HA 0.042 4.212 4.170 0.000 0.000 0.268 80 I C 0.894 176.818 176.117 -0.322 0.000 1.267 80 I CA 0.886 62.024 61.300 -0.270 0.000 1.472 80 I CB -0.534 37.142 38.000 -0.540 0.000 1.089 80 I HN 0.566 nan 8.210 nan 0.000 0.468 81 Y N 2.215 122.491 120.300 -0.039 0.000 2.478 81 Y HA 0.574 5.124 4.550 0.000 0.000 0.261 81 Y C 1.350 177.262 175.900 0.019 0.000 1.127 81 Y CA -0.129 57.944 58.100 -0.044 0.000 1.288 81 Y CB 0.091 38.479 38.460 -0.120 0.000 1.084 81 Y HN 0.358 nan 8.280 nan 0.000 0.530 82 G N -1.355 107.531 108.800 0.143 0.000 2.369 82 G HA2 -0.033 3.927 3.960 0.000 0.000 0.295 82 G HA3 -0.033 3.927 3.960 0.000 0.000 0.295 82 G C 0.414 175.378 174.900 0.107 0.000 1.298 82 G CA -0.274 44.895 45.100 0.114 0.000 0.940 82 G HN -0.118 nan 8.290 nan 0.000 0.536 83 T N 0.262 114.858 114.554 0.070 0.000 2.665 83 T HA -0.010 4.340 4.350 0.000 0.000 0.268 83 T C 1.157 175.927 174.700 0.118 0.000 1.035 83 T CA 1.879 64.010 62.100 0.050 0.000 1.151 83 T CB -0.173 68.709 68.868 0.023 0.000 0.862 83 T HN 0.590 nan 8.240 nan 0.000 0.438 84 R N -0.079 120.521 120.500 0.167 0.000 2.740 84 R HA 0.603 4.943 4.340 0.000 0.000 0.273 84 R C -1.489 175.001 176.300 0.316 0.000 0.998 84 R CA -0.887 55.330 56.100 0.195 0.000 0.900 84 R CB 1.909 32.254 30.300 0.076 0.000 1.223 84 R HN 0.309 nan 8.270 nan 0.000 0.466 85 F N -1.732 118.273 119.950 0.091 0.000 2.643 85 F HA 0.572 5.100 4.527 0.000 0.000 0.314 85 F C -0.937 174.886 175.800 0.039 0.000 1.096 85 F CA -1.392 56.651 58.000 0.072 0.000 0.953 85 F CB 1.017 40.094 39.000 0.128 0.000 1.345 85 F HN 0.209 nan 8.300 nan 0.000 0.468 86 D N 0.912 121.360 120.400 0.080 0.000 2.360 86 D HA 0.136 4.776 4.640 0.000 0.000 0.242 86 D C -0.718 175.522 176.300 -0.100 0.000 1.184 86 D CA 0.119 54.100 54.000 -0.031 0.000 0.930 86 D CB 0.575 41.391 40.800 0.026 0.000 1.161 86 D HN 0.439 nan 8.370 nan 0.000 0.447 87 D N 1.098 121.445 120.400 -0.089 0.000 2.401 87 D HA -0.048 4.592 4.640 0.000 0.000 0.254 87 D C 1.026 177.330 176.300 0.006 0.000 1.192 87 D CA 0.228 54.190 54.000 -0.064 0.000 0.885 87 D CB 1.115 41.890 40.800 -0.042 0.000 1.147 87 D HN 0.475 nan 8.370 nan 0.000 0.478 88 E N 2.067 122.295 120.200 0.047 0.000 2.112 88 E HA -0.136 4.214 4.350 0.000 0.000 0.190 88 E C 0.075 176.713 176.600 0.063 0.000 0.979 88 E CA 0.415 56.864 56.400 0.080 0.000 0.814 88 E CB 0.402 30.183 29.700 0.136 0.000 0.762 88 E HN 0.328 nan 8.360 nan 0.000 0.460 89 N N -0.840 117.900 118.700 0.067 0.000 2.864 89 N HA 0.067 4.808 4.740 0.000 0.000 0.247 89 N C -1.221 174.330 175.510 0.068 0.000 1.071 89 N CA -0.255 52.832 53.050 0.062 0.000 1.056 89 N CB 0.977 39.506 38.487 0.071 0.000 1.661 89 N HN 0.066 nan 8.380 nan 0.000 0.570 90 L N 2.371 123.628 121.223 0.057 0.000 3.014 90 L HA 0.293 4.633 4.340 0.000 0.000 0.263 90 L C 1.623 178.531 176.870 0.064 0.000 1.207 90 L CA -0.163 54.717 54.840 0.066 0.000 1.017 90 L CB 0.257 42.352 42.059 0.060 0.000 1.360 90 L HN 0.433 nan 8.230 nan 0.000 0.560 91 K N 1.557 121.987 120.400 0.051 0.000 2.103 91 K HA 0.032 4.352 4.320 0.000 0.000 0.204 91 K C 0.686 177.309 176.600 0.039 0.000 1.052 91 K CA 1.112 57.422 56.287 0.039 0.000 0.945 91 K CB -0.056 32.458 32.500 0.023 0.000 0.722 91 K HN 0.170 nan 8.250 nan 0.000 0.443 92 I N 2.972 123.567 120.570 0.042 0.000 2.517 92 I HA -0.004 4.166 4.170 0.000 0.000 0.285 92 I C 0.335 176.487 176.117 0.058 0.000 1.106 92 I CA -0.047 61.278 61.300 0.041 0.000 1.402 92 I CB 0.754 38.787 38.000 0.056 0.000 1.399 92 I HN 0.101 nan 8.210 nan 0.000 0.535 93 K N 5.714 126.170 120.400 0.093 0.000 2.090 93 K HA 0.351 4.672 4.320 0.000 0.000 0.250 93 K C 0.059 176.737 176.600 0.130 0.000 1.004 93 K CA -0.767 55.595 56.287 0.124 0.000 0.919 93 K CB 0.706 33.284 32.500 0.130 0.000 1.045 93 K HN 0.498 nan 8.250 nan 0.000 0.471 94 H N 0.682 119.741 119.070 -0.017 0.000 2.660 94 H HA 0.206 4.762 4.556 0.000 0.000 0.374 94 H C -0.194 175.085 175.328 -0.082 0.000 1.291 94 H CA 0.573 56.481 56.048 -0.234 0.000 1.437 94 H CB 0.503 30.094 29.762 -0.284 0.000 1.509 94 H HN 0.458 nan 8.280 nan 0.000 0.614 95 F N -3.344 116.635 119.950 0.048 0.000 2.799 95 F HA 0.239 4.766 4.527 0.000 0.000 0.316 95 F C -1.429 174.360 175.800 -0.018 0.000 1.155 95 F CA -1.277 56.722 58.000 -0.001 0.000 0.916 95 F CB -0.136 38.860 39.000 -0.007 0.000 1.294 95 F HN 0.112 nan 8.300 nan 0.000 0.447 96 V N 2.446 122.472 119.914 0.188 0.000 2.509 96 V HA 0.372 4.492 4.120 0.000 0.000 0.297 96 V C 1.126 177.317 176.094 0.161 0.000 1.014 96 V CA 1.679 64.036 62.300 0.095 0.000 1.127 96 V CB -0.006 31.875 31.823 0.097 0.000 0.925 96 V HN 1.713 nan 8.190 nan 0.000 0.480 97 G N 3.687 112.488 108.800 0.002 0.000 2.157 97 G HA2 -0.080 3.880 3.960 0.000 0.000 0.239 97 G HA3 -0.080 3.880 3.960 0.000 0.000 0.239 97 G C 0.384 175.218 174.900 -0.110 0.000 0.982 97 G CA 0.114 45.221 45.100 0.012 0.000 0.650 97 G HN 1.467 nan 8.290 nan 0.000 0.527 98 A N -0.558 121.966 122.820 -0.492 0.000 2.406 98 A HA 0.676 4.996 4.320 0.000 0.000 0.243 98 A C 0.398 177.640 177.584 -0.570 0.000 1.082 98 A CA 0.636 52.174 52.037 -0.832 0.000 0.786 98 A CB 0.949 19.090 19.000 -1.431 0.000 1.029 98 A HN 1.234 nan 8.150 nan 0.000 0.495 99 V N 1.396 120.874 119.914 -0.727 0.000 2.444 99 V HA 0.638 4.758 4.120 0.000 0.000 0.294 99 V C 0.134 175.531 176.094 -1.162 0.000 1.022 99 V CA -0.237 61.538 62.300 -0.874 0.000 0.850 99 V CB 1.240 32.427 31.823 -1.060 0.000 0.992 99 V HN 0.983 nan 8.190 nan 0.000 0.426 100 S N 4.889 120.030 115.700 -0.931 0.000 2.569 100 S HA 0.730 5.200 4.470 0.000 0.000 0.280 100 S C -0.754 173.738 174.600 -0.180 0.000 1.111 100 S CA -0.781 57.053 58.200 -0.609 0.000 0.887 100 S CB 1.657 64.417 63.200 -0.733 0.000 1.095 100 S HN 0.535 nan 8.310 nan 0.000 0.476 101 M N 3.222 122.995 119.600 0.288 0.000 2.200 101 M HA 0.382 4.863 4.480 0.000 0.000 0.355 101 M C 0.588 177.213 176.300 0.541 0.000 1.283 101 M CA -0.297 55.232 55.300 0.381 0.000 1.124 101 M CB 0.386 33.132 32.600 0.243 0.000 1.625 101 M HN 0.809 nan 8.290 nan 0.000 0.463 102 A N 4.610 127.757 122.820 0.546 0.000 2.386 102 A HA 0.573 4.893 4.320 0.000 0.000 0.248 102 A C 0.156 177.969 177.584 0.382 0.000 1.082 102 A CA -0.272 52.115 52.037 0.582 0.000 0.789 102 A CB 0.124 19.379 19.000 0.425 0.000 1.025 102 A HN 0.983 nan 8.150 nan 0.000 0.490 103 N N -2.194 116.709 118.700 0.338 0.000 3.116 103 N HA 0.530 5.271 4.740 0.000 0.000 0.244 103 N C -0.688 174.889 175.510 0.110 0.000 1.485 103 N CA -0.068 53.059 53.050 0.128 0.000 0.884 103 N CB 1.041 39.520 38.487 -0.012 0.000 1.415 103 N HN 0.687 nan 8.380 nan 0.000 0.524 104 A N -1.089 121.756 122.820 0.041 0.000 2.564 104 A HA 0.806 5.126 4.320 0.000 0.000 0.279 104 A C 0.697 178.285 177.584 0.005 0.000 1.232 104 A CA 0.481 52.539 52.037 0.037 0.000 0.950 104 A CB -1.084 17.931 19.000 0.026 0.000 1.138 104 A HN 1.501 nan 8.150 nan 0.000 0.526 105 G N -0.805 107.977 108.800 -0.030 0.000 2.362 105 G HA2 0.331 4.291 3.960 0.000 0.000 0.288 105 G HA3 0.331 4.291 3.960 0.000 0.000 0.288 105 G C -3.575 171.285 174.900 -0.066 0.000 1.305 105 G CA -0.765 44.311 45.100 -0.041 0.000 0.910 105 G HN -0.051 nan 8.290 nan 0.000 0.518 106 P HA 0.214 nan 4.420 nan 0.000 0.269 106 P C -0.058 177.209 177.300 -0.057 0.000 1.209 106 P CA 0.153 63.220 63.100 -0.055 0.000 0.776 106 P CB 0.229 31.910 31.700 -0.030 0.000 0.876 107 N N 0.141 118.797 118.700 -0.073 0.000 2.705 107 N HA -0.163 4.577 4.740 0.000 0.000 0.255 107 N C -0.495 174.964 175.510 -0.085 0.000 1.008 107 N CA 1.425 54.426 53.050 -0.082 0.000 0.742 107 N CB -1.694 36.769 38.487 -0.039 0.000 0.906 107 N HN 0.517 nan 8.380 nan 0.000 0.541 108 S N -1.903 113.729 115.700 -0.114 0.000 2.794 108 S HA 0.200 4.670 4.470 0.000 0.000 0.244 108 S C -0.141 174.394 174.600 -0.108 0.000 1.045 108 S CA -0.908 57.244 58.200 -0.080 0.000 1.114 108 S CB 0.532 63.709 63.200 -0.038 0.000 1.085 108 S HN 0.154 nan 8.310 nan 0.000 0.488 109 N N 1.217 119.753 118.700 -0.272 0.000 2.530 109 N HA 0.483 5.223 4.740 0.000 0.000 0.273 109 N C 0.603 176.034 175.510 -0.131 0.000 1.173 109 N CA 0.426 53.266 53.050 -0.351 0.000 0.967 109 N CB 1.667 39.523 38.487 -1.052 0.000 1.109 109 N HN 0.574 nan 8.380 nan 0.000 0.453 110 G N 0.073 108.939 108.800 0.110 0.000 2.710 110 G HA2 0.052 4.012 3.960 0.000 0.000 0.198 110 G HA3 0.052 4.012 3.960 0.000 0.000 0.198 110 G C 0.564 175.675 174.900 0.353 0.000 1.797 110 G CA 0.108 45.354 45.100 0.243 0.000 0.759 110 G HN 0.533 nan 8.290 nan 0.000 0.808 111 S N -0.817 115.046 115.700 0.272 0.000 2.589 111 S HA 0.281 4.751 4.470 0.000 0.000 0.235 111 S C 0.701 175.653 174.600 0.586 0.000 1.051 111 S CA -0.095 58.372 58.200 0.445 0.000 0.978 111 S CB 0.163 63.598 63.200 0.391 0.000 0.929 111 S HN 0.393 nan 8.310 nan 0.000 0.523 112 Q N 1.141 121.146 119.800 0.343 0.000 2.392 112 Q HA 0.502 4.842 4.340 0.000 0.000 0.262 112 Q C -0.781 175.501 176.000 0.469 0.000 1.003 112 Q CA 0.082 56.072 55.803 0.312 0.000 0.888 112 Q CB 0.483 29.324 28.738 0.172 0.000 1.260 112 Q HN 0.655 nan 8.270 nan 0.000 0.435 113 F N -0.691 119.452 119.950 0.323 0.000 2.686 113 F HA 0.721 5.248 4.527 -0.000 0.000 0.311 113 F C -1.515 174.456 175.800 0.284 0.000 1.128 113 F CA -1.609 56.568 58.000 0.296 0.000 0.946 113 F CB 0.944 40.182 39.000 0.398 0.000 1.336 113 F HN 0.430 nan 8.300 nan 0.000 0.457 114 F N -0.530 119.575 119.950 0.260 0.000 2.640 114 F HA 0.935 5.462 4.527 0.000 0.000 0.324 114 F C -1.844 174.045 175.800 0.149 0.000 1.077 114 F CA -1.803 56.249 58.000 0.087 0.000 0.965 114 F CB 1.604 40.584 39.000 -0.034 0.000 1.351 114 F HN 0.418 nan 8.300 nan 0.000 0.487 115 V N 1.122 121.161 119.914 0.208 0.000 2.531 115 V HA 0.581 4.701 4.120 0.000 0.000 0.301 115 V C -0.305 175.800 176.094 0.017 0.000 1.034 115 V CA -0.418 61.907 62.300 0.042 0.000 0.865 115 V CB 1.702 33.574 31.823 0.081 0.000 0.995 115 V HN 1.106 nan 8.190 nan 0.000 0.424 116 T N -0.032 114.482 114.554 -0.066 0.000 2.943 116 T HA 0.575 4.925 4.350 0.000 0.000 0.284 116 T C 0.485 175.114 174.700 -0.117 0.000 1.015 116 T CA 0.120 62.136 62.100 -0.139 0.000 1.042 116 T CB 1.729 70.476 68.868 -0.201 0.000 1.055 116 T HN 0.820 nan 8.240 nan 0.000 0.500 117 T N -2.158 112.329 114.554 -0.112 0.000 3.337 117 T HA 0.651 5.001 4.350 0.000 0.000 0.299 117 T C 0.077 174.777 174.700 0.001 0.000 0.998 117 T CA -0.120 61.959 62.100 -0.034 0.000 0.948 117 T CB -0.151 68.715 68.868 -0.003 0.000 1.170 117 T HN 1.157 nan 8.240 nan 0.000 0.508 118 A N 1.300 124.097 122.820 -0.039 0.000 2.593 118 A HA 0.874 5.194 4.320 0.000 0.000 0.290 118 A C -3.224 174.338 177.584 -0.037 0.000 1.126 118 A CA -1.854 50.206 52.037 0.038 0.000 0.695 118 A CB 0.695 19.817 19.000 0.204 0.000 1.290 118 A HN 0.126 nan 8.150 nan 0.000 0.414 119 P HA 0.295 nan 4.420 nan 0.000 0.268 119 P C -0.091 177.011 177.300 -0.331 0.000 1.205 119 P CA 0.456 63.504 63.100 -0.086 0.000 0.771 119 P CB 0.632 32.339 31.700 0.011 0.000 0.858 120 T N -1.287 112.907 114.554 -0.600 0.000 3.734 120 T HA 0.272 4.622 4.350 0.000 0.000 0.238 120 T C -2.217 171.768 174.700 -1.192 0.000 1.205 120 T CA -1.451 59.764 62.100 -1.473 0.000 1.606 120 T CB 0.439 68.505 68.868 -1.336 0.000 0.832 120 T HN 0.145 nan 8.240 nan 0.000 0.655 121 P HA -0.004 nan 4.420 nan 0.000 0.223 121 P C 1.314 178.536 177.300 -0.129 0.000 1.151 121 P CA 0.542 63.510 63.100 -0.220 0.000 0.787 121 P CB -0.364 31.329 31.700 -0.012 0.000 0.788 122 W N 0.033 121.323 121.300 -0.018 0.000 2.468 122 W HA -0.005 4.655 4.660 0.000 0.000 0.262 122 W C 1.440 177.952 176.519 -0.011 0.000 1.241 122 W CA 0.312 57.653 57.345 -0.006 0.000 1.232 122 W CB -1.855 27.602 29.460 -0.006 0.000 1.124 122 W HN -0.189 nan 8.180 nan 0.000 0.597 123 L N 0.848 121.894 121.223 -0.295 0.000 2.509 123 L HA 0.071 4.411 4.340 0.000 0.000 0.222 123 L C 0.378 177.323 176.870 0.125 0.000 1.123 123 L CA 0.052 54.813 54.840 -0.131 0.000 0.856 123 L CB -0.876 40.716 42.059 -0.779 0.000 0.985 123 L HN -0.211 nan 8.230 nan 0.000 0.456 124 D N 1.368 121.822 120.400 0.090 0.000 2.533 124 D HA 0.179 4.819 4.640 0.000 0.000 0.236 124 D C 1.313 177.716 176.300 0.173 0.000 1.137 124 D CA 1.421 55.549 54.000 0.213 0.000 0.867 124 D CB 0.985 41.874 40.800 0.148 0.000 1.170 124 D HN 0.298 nan 8.370 nan 0.000 0.474 125 G N 2.528 111.426 108.800 0.164 0.000 2.225 125 G HA2 -0.369 3.591 3.960 0.000 0.000 0.254 125 G HA3 -0.369 3.591 3.960 0.000 0.000 0.254 125 G C 1.097 176.054 174.900 0.095 0.000 0.988 125 G CA 0.623 45.790 45.100 0.111 0.000 0.625 125 G HN 0.598 nan 8.290 nan 0.000 0.527 126 R N -0.621 119.958 120.500 0.131 0.000 2.470 126 R HA 0.230 4.570 4.340 0.000 0.000 0.210 126 R C 0.230 176.461 176.300 -0.115 0.000 0.873 126 R CA 0.097 56.207 56.100 0.016 0.000 1.015 126 R CB 0.442 30.762 30.300 0.033 0.000 1.348 126 R HN 0.468 nan 8.270 nan 0.000 0.650 127 H N 0.441 119.644 119.070 0.222 0.000 2.495 127 H HA 0.273 4.829 4.556 0.000 0.000 0.348 127 H C -0.913 174.539 175.328 0.206 0.000 1.113 127 H CA -0.819 55.392 56.048 0.273 0.000 1.195 127 H CB 2.430 32.476 29.762 0.474 0.000 1.521 127 H HN -0.140 nan 8.280 nan 0.000 0.509 128 V N 4.404 124.452 119.914 0.223 0.000 2.439 128 V HA -0.008 4.112 4.120 0.000 0.000 0.271 128 V C 0.480 176.676 176.094 0.170 0.000 1.040 128 V CA -0.341 62.058 62.300 0.164 0.000 1.002 128 V CB 0.818 32.725 31.823 0.140 0.000 1.000 128 V HN 0.422 nan 8.190 nan 0.000 0.477 129 V N 7.270 127.199 119.914 0.024 0.000 2.461 129 V HA 0.247 4.367 4.120 0.000 0.000 0.275 129 V C 0.493 176.665 176.094 0.131 0.000 1.047 129 V CA 0.088 62.310 62.300 -0.130 0.000 0.955 129 V CB 0.750 32.429 31.823 -0.239 0.000 0.988 129 V HN 0.924 nan 8.190 nan 0.000 0.471 130 F N 1.930 121.807 119.950 -0.122 0.000 2.856 130 F HA 0.823 5.350 4.527 0.000 0.000 0.338 130 F C 0.531 176.005 175.800 -0.544 0.000 1.100 130 F CA 0.027 57.954 58.000 -0.122 0.000 1.150 130 F CB 0.226 39.147 39.000 -0.133 0.000 1.101 130 F HN 0.594 nan 8.300 nan 0.000 0.548 131 G N 1.036 109.101 108.800 -1.225 0.000 2.427 131 G HA2 0.503 4.463 3.960 0.000 0.000 0.306 131 G HA3 0.503 4.463 3.960 0.000 0.000 0.306 131 G C -2.121 172.192 174.900 -0.979 0.000 1.280 131 G CA -0.634 43.500 45.100 -1.610 0.000 0.837 131 G HN 0.405 nan 8.290 nan 0.000 0.482 132 K N -1.151 118.860 120.400 -0.649 0.000 2.562 132 K HA 0.587 4.907 4.320 0.000 0.000 0.267 132 K C -1.325 175.168 176.600 -0.177 0.000 0.938 132 K CA -0.864 55.315 56.287 -0.180 0.000 0.840 132 K CB 2.016 34.652 32.500 0.226 0.000 1.390 132 K HN 0.481 nan 8.250 nan 0.000 0.428 133 V N 3.252 123.111 119.914 -0.092 0.000 2.450 133 V HA -0.025 4.095 4.120 0.000 0.000 0.281 133 V C 1.318 177.394 176.094 -0.030 0.000 1.019 133 V CA 0.156 62.416 62.300 -0.067 0.000 1.062 133 V CB 0.696 32.499 31.823 -0.033 0.000 0.979 133 V HN 0.694 nan 8.190 nan 0.000 0.477 134 V N 1.350 121.239 119.914 -0.042 0.000 3.565 134 V HA 0.423 4.543 4.120 0.000 0.000 0.260 134 V C 0.571 176.659 176.094 -0.010 0.000 1.231 134 V CA 0.538 62.826 62.300 -0.020 0.000 1.100 134 V CB -0.137 31.672 31.823 -0.023 0.000 0.807 134 V HN 0.832 nan 8.190 nan 0.000 0.454 135 E N -0.328 119.866 120.200 -0.009 0.000 2.335 135 E HA 0.554 4.904 4.350 0.000 0.000 0.280 135 E C 0.146 176.753 176.600 0.011 0.000 0.918 135 E CA -0.173 56.229 56.400 0.003 0.000 0.765 135 E CB 1.865 31.569 29.700 0.006 0.000 1.218 135 E HN 0.383 nan 8.360 nan 0.000 0.425 136 G N 2.391 111.200 108.800 0.015 0.000 2.138 136 G HA2 -0.220 3.740 3.960 0.000 0.000 0.193 136 G HA3 -0.220 3.740 3.960 0.000 0.000 0.193 136 G C 0.872 175.781 174.900 0.015 0.000 0.998 136 G CA 0.053 45.166 45.100 0.023 0.000 0.668 136 G HN 0.404 nan 8.290 nan 0.000 0.516 137 M N 0.358 119.964 119.600 0.009 0.000 2.202 137 M HA -0.040 4.440 4.480 0.000 0.000 0.262 137 M C 1.880 178.182 176.300 0.003 0.000 1.063 137 M CA 1.799 57.102 55.300 0.005 0.000 1.097 137 M CB -0.724 31.882 32.600 0.010 0.000 1.382 137 M HN 0.190 nan 8.290 nan 0.000 0.413 138 D N -0.147 120.258 120.400 0.008 0.000 2.219 138 D HA -0.066 4.574 4.640 0.000 0.000 0.205 138 D C 2.152 178.455 176.300 0.004 0.000 0.970 138 D CA 0.744 54.748 54.000 0.007 0.000 0.851 138 D CB 0.086 40.892 40.800 0.011 0.000 0.943 138 D HN 0.138 nan 8.370 nan 0.000 0.488 139 V N 0.283 120.202 119.914 0.008 0.000 2.343 139 V HA -0.197 3.923 4.120 0.000 0.000 0.247 139 V C 2.618 178.697 176.094 -0.024 0.000 1.051 139 V CA 0.951 63.255 62.300 0.007 0.000 1.036 139 V CB -0.390 31.453 31.823 0.033 0.000 0.654 139 V HN 0.068 nan 8.190 nan 0.000 0.451 140 V N 0.105 120.000 119.914 -0.032 0.000 2.343 140 V HA -0.304 3.816 4.120 0.000 0.000 0.247 140 V C 2.431 178.485 176.094 -0.067 0.000 1.051 140 V CA 2.410 64.663 62.300 -0.078 0.000 1.036 140 V CB -0.685 31.104 31.823 -0.058 0.000 0.654 140 V HN 0.587 nan 8.190 nan 0.000 0.451 141 K N 0.254 120.636 120.400 -0.030 0.000 2.057 141 K HA -0.213 4.107 4.320 0.000 0.000 0.207 141 K C 2.223 178.812 176.600 -0.017 0.000 1.049 141 K CA 1.534 57.811 56.287 -0.016 0.000 0.931 141 K CB -0.138 32.362 32.500 0.000 0.000 0.714 141 K HN 0.377 nan 8.250 nan 0.000 0.440 142 K N 0.193 120.583 120.400 -0.017 0.000 2.103 142 K HA -0.128 4.192 4.320 0.000 0.000 0.207 142 K C 2.002 178.589 176.600 -0.021 0.000 1.048 142 K CA 1.541 57.822 56.287 -0.010 0.000 0.930 142 K CB -0.040 32.459 32.500 -0.000 0.000 0.716 142 K HN 0.027 nan 8.250 nan 0.000 0.444 143 V N 2.349 122.230 119.914 -0.056 0.000 2.323 143 V HA -0.232 3.888 4.120 0.000 0.000 0.244 143 V C 2.348 178.400 176.094 -0.070 0.000 1.041 143 V CA 2.049 64.295 62.300 -0.090 0.000 1.025 143 V CB -0.571 31.117 31.823 -0.226 0.000 0.656 143 V HN 0.468 nan 8.190 nan 0.000 0.451 144 E N 0.652 120.813 120.200 -0.066 0.000 2.204 144 E HA -0.232 4.118 4.350 0.000 0.000 0.195 144 E C 1.340 177.940 176.600 0.000 0.000 0.990 144 E CA 1.789 58.173 56.400 -0.026 0.000 0.821 144 E CB -0.514 29.182 29.700 -0.007 0.000 0.750 144 E HN 0.741 nan 8.360 nan 0.000 0.477 145 N N 0.701 119.401 118.700 -0.001 0.000 2.270 145 N HA -0.003 4.737 4.740 0.000 0.000 0.198 145 N C -0.073 175.442 175.510 0.009 0.000 1.117 145 N CA -0.116 52.938 53.050 0.008 0.000 0.845 145 N CB 0.572 39.064 38.487 0.009 0.000 0.980 145 N HN 0.020 nan 8.380 nan 0.000 0.486 146 T N 1.261 115.820 114.554 0.008 0.000 2.940 146 T HA 0.033 4.383 4.350 0.000 0.000 0.309 146 T C 0.181 174.892 174.700 0.018 0.000 1.056 146 T CA 0.014 62.123 62.100 0.016 0.000 1.137 146 T CB 0.410 69.291 68.868 0.021 0.000 0.976 146 T HN -0.018 nan 8.240 nan 0.000 0.547 147 K N 2.938 123.350 120.400 0.019 0.000 2.436 147 K HA 0.278 4.598 4.320 0.000 0.000 0.275 147 K C 0.550 177.164 176.600 0.023 0.000 0.999 147 K CA 0.107 56.405 56.287 0.018 0.000 0.980 147 K CB 0.521 33.031 32.500 0.017 0.000 0.919 147 K HN 0.767 nan 8.250 nan 0.000 0.484 148 T N -1.283 113.283 114.554 0.020 0.000 2.916 148 T HA 0.706 5.056 4.350 0.000 0.000 0.292 148 T C 0.444 175.156 174.700 0.020 0.000 1.055 148 T CA -0.900 61.214 62.100 0.024 0.000 1.009 148 T CB 1.990 70.872 68.868 0.024 0.000 1.118 148 T HN 0.470 nan 8.240 nan 0.000 0.497 149 G N 0.823 109.638 108.800 0.024 0.000 2.945 149 G HA2 0.563 4.523 3.960 0.000 0.000 0.156 149 G HA3 0.563 4.523 3.960 0.000 0.000 0.156 149 G C -0.301 174.611 174.900 0.019 0.000 1.375 149 G CA -1.068 44.044 45.100 0.020 0.000 1.039 149 G HN 0.749 nan 8.290 nan 0.000 0.586 150 L N 1.151 122.386 121.223 0.019 0.000 2.467 150 L HA 0.067 4.407 4.340 0.000 0.000 0.270 150 L C 0.505 177.391 176.870 0.027 0.000 1.205 150 L CA 0.403 55.254 54.840 0.018 0.000 0.828 150 L CB 0.301 42.369 42.059 0.016 0.000 1.101 150 L HN 0.688 nan 8.230 nan 0.000 0.479 151 N N 1.675 120.389 118.700 0.023 0.000 2.693 151 N HA -0.228 4.512 4.740 0.000 0.000 0.249 151 N C -0.012 175.520 175.510 0.037 0.000 1.119 151 N CA 1.092 54.161 53.050 0.032 0.000 0.717 151 N CB -0.972 37.542 38.487 0.045 0.000 1.071 151 N HN 0.652 nan 8.380 nan 0.000 0.555 152 D N -1.497 118.919 120.400 0.027 0.000 2.945 152 D HA -0.189 4.451 4.640 0.000 0.000 0.225 152 D C 0.274 176.597 176.300 0.037 0.000 1.158 152 D CA 1.255 55.271 54.000 0.026 0.000 0.805 152 D CB -0.971 39.843 40.800 0.023 0.000 1.098 152 D HN 0.632 nan 8.370 nan 0.000 0.426 153 K N 1.022 121.452 120.400 0.049 0.000 2.312 153 K HA 0.309 4.629 4.320 0.000 0.000 0.287 153 K C -2.602 174.033 176.600 0.059 0.000 1.062 153 K CA -1.474 54.854 56.287 0.067 0.000 0.934 153 K CB 0.929 33.475 32.500 0.078 0.000 1.027 153 K HN -0.236 nan 8.250 nan 0.000 0.478 154 P HA -0.051 nan 4.420 nan 0.000 0.261 154 P C -0.417 176.916 177.300 0.056 0.000 1.183 154 P CA 0.248 63.384 63.100 0.060 0.000 0.761 154 P CB 0.620 32.366 31.700 0.076 0.000 0.785 155 K N 2.139 122.564 120.400 0.043 0.000 2.147 155 K HA -0.110 4.210 4.320 0.000 0.000 0.205 155 K C 0.448 177.071 176.600 0.039 0.000 1.049 155 K CA 1.361 57.670 56.287 0.037 0.000 0.936 155 K CB -0.039 32.478 32.500 0.028 0.000 0.722 155 K HN 0.459 nan 8.250 nan 0.000 0.446 156 K N 0.625 121.051 120.400 0.043 0.000 2.182 156 K HA 0.372 4.692 4.320 0.000 0.000 0.262 156 K C -0.909 175.729 176.600 0.063 0.000 0.957 156 K CA -0.597 55.717 56.287 0.046 0.000 0.842 156 K CB 1.955 34.480 32.500 0.041 0.000 1.099 156 K HN -0.005 nan 8.250 nan 0.000 0.438 157 A N 2.280 125.140 122.820 0.067 0.000 2.488 157 A HA 0.166 4.486 4.320 0.000 0.000 0.249 157 A C -0.008 177.640 177.584 0.107 0.000 1.083 157 A CA -0.308 51.784 52.037 0.091 0.000 0.768 157 A CB 0.139 19.190 19.000 0.084 0.000 1.017 157 A HN 0.451 nan 8.150 nan 0.000 0.496 158 V N 4.479 124.479 119.914 0.145 0.000 2.304 158 V HA 0.276 4.396 4.120 0.000 0.000 0.269 158 V C 0.425 176.653 176.094 0.223 0.000 1.036 158 V CA -0.229 62.184 62.300 0.188 0.000 0.840 158 V CB 0.455 32.414 31.823 0.228 0.000 1.036 158 V HN 0.914 nan 8.190 nan 0.000 0.466 159 K N 4.551 125.054 120.400 0.171 0.000 2.156 159 K HA 0.609 4.929 4.320 0.000 0.000 0.254 159 K C -0.585 176.084 176.600 0.115 0.000 0.950 159 K CA -0.859 55.504 56.287 0.127 0.000 0.849 159 K CB 1.592 34.155 32.500 0.106 0.000 1.100 159 K HN 0.558 nan 8.250 nan 0.000 0.434 160 I N 4.582 125.163 120.570 0.019 0.000 2.260 160 I HA -0.015 4.155 4.170 0.000 0.000 0.297 160 I C 0.941 177.081 176.117 0.038 0.000 1.143 160 I CA -0.215 61.073 61.300 -0.021 0.000 1.271 160 I CB 0.289 38.119 38.000 -0.283 0.000 1.461 160 I HN 0.727 nan 8.210 nan 0.000 0.530 161 N N 3.446 122.198 118.700 0.087 0.000 2.244 161 N HA -0.122 4.618 4.740 0.000 0.000 0.183 161 N C 0.013 175.578 175.510 0.092 0.000 1.016 161 N CA 1.304 54.407 53.050 0.088 0.000 0.866 161 N CB 0.262 38.807 38.487 0.096 0.000 0.980 161 N HN 0.596 nan 8.380 nan 0.000 0.430 162 D N -2.060 118.415 120.400 0.123 0.000 2.622 162 D HA 0.446 5.086 4.640 0.000 0.000 0.255 162 D C -1.444 174.937 176.300 0.135 0.000 1.246 162 D CA -0.539 53.542 54.000 0.136 0.000 0.795 162 D CB 1.255 42.179 40.800 0.208 0.000 1.369 162 D HN 0.234 nan 8.370 nan 0.000 0.425 163 C N -0.061 119.233 119.300 -0.010 0.000 3.275 163 C HA 1.097 5.557 4.460 0.000 0.000 0.340 163 C C -0.042 174.523 174.990 -0.708 0.000 1.366 163 C CA -0.087 58.719 59.018 -0.353 0.000 1.227 163 C CB 1.118 28.888 27.740 0.049 0.000 1.512 163 C HN 0.904 nan 8.230 nan 0.000 0.461 164 G N -0.532 107.604 108.800 -1.107 0.000 2.320 164 G HA2 0.580 4.541 3.960 0.000 0.000 0.296 164 G HA3 0.580 4.541 3.960 0.000 0.000 0.296 164 G C -2.128 172.558 174.900 -0.356 0.000 1.306 164 G CA -0.077 44.670 45.100 -0.589 0.000 0.836 164 G HN 1.542 nan 8.290 nan 0.000 0.517 165 V N 1.326 121.219 119.914 -0.036 0.000 2.398 165 V HA 0.483 4.603 4.120 0.000 0.000 0.286 165 V C 0.939 177.125 176.094 0.154 0.000 1.026 165 V CA -0.598 61.723 62.300 0.035 0.000 0.868 165 V CB 0.971 32.796 31.823 0.004 0.000 0.982 165 V HN 0.666 nan 8.190 nan 0.000 0.443 166 L N 0.000 121.326 121.223 0.172 0.000 2.949 166 L HA 0.000 4.340 4.340 0.000 0.000 0.249 166 L CA 0.000 54.914 54.840 0.123 0.000 0.813 166 L CB 0.000 42.112 42.059 0.088 0.000 0.961 166 L HN 0.000 nan 8.230 nan 0.000 0.502