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 2o2a_1_D DATA FIRST_RESID 0 DATA SEQUENCE AXEVIREQEF VNQYHYDARN LEWEEENGTP KTNFEVTFQL ANRDEAAKVT DATA SEQUENCE SIVAVLQFVI VRDEFVISGV ISQXAHIQGR LINEPSEFSQ DEVENLAAPL DATA SEQUENCE LEIVKRLTYE VTEIALDRPG VTLE 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.580 177.584 -0.006 0.000 1.274 0 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 0 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 3 V N 5.130 125.050 119.914 0.010 0.000 2.525 3 V HA 0.519 4.639 4.120 -0.000 0.000 0.299 3 V C -0.009 176.102 176.094 0.029 0.000 1.034 3 V CA -0.674 61.635 62.300 0.015 0.000 0.863 3 V CB 1.665 33.476 31.823 -0.021 0.000 0.999 3 V HN 0.658 nan 8.190 nan 0.000 0.423 4 I N 5.022 125.632 120.570 0.067 0.000 2.301 4 I HA 0.440 4.610 4.170 -0.000 0.000 0.292 4 I C 0.431 176.593 176.117 0.075 0.000 1.046 4 I CA -0.191 61.164 61.300 0.091 0.000 1.282 4 I CB 0.666 38.751 38.000 0.141 0.000 1.409 4 I HN 0.528 nan 8.210 nan 0.000 0.484 5 R N 4.948 125.466 120.500 0.030 0.000 2.428 5 R HA 0.452 4.792 4.340 -0.000 0.000 0.294 5 R C -0.295 176.016 176.300 0.019 0.000 1.000 5 R CA -0.664 55.428 56.100 -0.013 0.000 0.960 5 R CB 1.667 31.962 30.300 -0.010 0.000 1.076 5 R HN 0.535 nan 8.270 nan 0.000 0.475 6 E N 0.979 121.177 120.200 -0.003 0.000 2.602 6 E HA 0.033 4.383 4.350 -0.000 0.000 0.255 6 E C -0.494 176.131 176.600 0.041 0.000 1.268 6 E CA -0.608 55.816 56.400 0.040 0.000 1.007 6 E CB 0.681 30.412 29.700 0.053 0.000 1.208 6 E HN 0.357 nan 8.360 nan 0.000 0.584 7 Q N 1.065 120.901 119.800 0.060 0.000 2.330 7 Q HA -0.034 4.306 4.340 -0.000 0.000 0.279 7 Q C -0.939 175.120 176.000 0.098 0.000 1.024 7 Q CA -0.028 55.818 55.803 0.071 0.000 0.900 7 Q CB 0.529 29.317 28.738 0.083 0.000 1.221 7 Q HN 0.252 nan 8.270 nan 0.000 0.396 8 E N 2.334 122.583 120.200 0.082 0.000 2.413 8 E HA 0.060 4.410 4.350 -0.000 0.000 0.263 8 E C -1.257 175.439 176.600 0.161 0.000 1.015 8 E CA 0.414 56.874 56.400 0.100 0.000 0.916 8 E CB 0.372 30.104 29.700 0.052 0.000 0.947 8 E HN 0.362 nan 8.360 nan 0.000 0.440 9 F N 3.132 123.100 119.950 0.031 0.000 2.427 9 F HA 0.307 4.834 4.527 -0.000 0.000 0.348 9 F C -0.891 174.943 175.800 0.056 0.000 1.125 9 F CA -1.086 56.937 58.000 0.038 0.000 0.989 9 F CB 0.939 39.960 39.000 0.035 0.000 1.165 9 F HN 0.157 nan 8.300 nan 0.000 0.442 10 V N 7.826 127.513 119.914 -0.379 0.000 2.352 10 V HA 0.058 4.178 4.120 -0.000 0.000 0.253 10 V C 1.072 176.925 176.094 -0.402 0.000 1.083 10 V CA -0.101 62.054 62.300 -0.242 0.000 0.993 10 V CB 0.080 31.818 31.823 -0.141 0.000 1.111 10 V HN 0.818 nan 8.190 nan 0.000 0.490 11 N N 3.487 122.117 118.700 -0.117 0.000 2.142 11 N HA -0.078 4.662 4.740 -0.000 0.000 0.186 11 N C 0.720 176.219 175.510 -0.017 0.000 1.023 11 N CA 0.831 53.886 53.050 0.009 0.000 0.852 11 N CB 0.454 39.036 38.487 0.160 0.000 0.998 11 N HN 0.692 nan 8.380 nan 0.000 0.424 12 Q N -0.953 118.840 119.800 -0.012 0.000 2.327 12 Q HA 0.247 4.587 4.340 -0.000 0.000 0.265 12 Q C -2.240 173.786 176.000 0.042 0.000 0.993 12 Q CA -0.496 55.262 55.803 -0.075 0.000 0.885 12 Q CB 1.693 30.252 28.738 -0.298 0.000 1.379 12 Q HN 0.176 nan 8.270 nan 0.000 0.408 13 Y N 3.105 123.422 120.300 0.028 0.000 2.315 13 Y HA 0.440 4.990 4.550 -0.000 0.000 0.324 13 Y C -1.719 174.368 175.900 0.311 0.000 1.062 13 Y CA -0.317 57.880 58.100 0.161 0.000 1.159 13 Y CB 1.287 39.857 38.460 0.184 0.000 1.145 13 Y HN 0.707 nan 8.280 nan 0.000 0.442 14 H N 5.422 124.342 119.070 -0.250 0.000 2.547 14 H HA 0.253 4.809 4.556 -0.000 0.000 0.342 14 H C -1.802 173.430 175.328 -0.161 0.000 1.048 14 H CA -0.997 54.978 56.048 -0.121 0.000 1.204 14 H CB 2.105 31.795 29.762 -0.120 0.000 1.493 14 H HN 0.646 nan 8.280 nan 0.000 0.511 15 Y N 2.854 123.142 120.300 -0.020 0.000 2.352 15 Y HA 0.266 4.816 4.550 -0.000 0.000 0.339 15 Y C -1.276 174.619 175.900 -0.009 0.000 0.992 15 Y CA -0.693 57.381 58.100 -0.043 0.000 1.100 15 Y CB 1.261 39.709 38.460 -0.021 0.000 1.192 15 Y HN 0.638 nan 8.280 nan 0.000 0.458 16 D N 4.210 124.317 120.400 -0.487 0.000 2.896 16 D HA 0.576 5.216 4.640 -0.000 0.000 0.241 16 D C -1.113 174.911 176.300 -0.459 0.000 1.188 16 D CA -0.574 53.240 54.000 -0.311 0.000 0.879 16 D CB 1.792 42.519 40.800 -0.121 0.000 1.553 16 D HN 0.787 nan 8.370 nan 0.000 0.515 17 A N 1.908 124.573 122.820 -0.258 0.000 2.483 17 A HA 0.324 4.644 4.320 -0.000 0.000 0.238 17 A C 0.480 177.967 177.584 -0.163 0.000 1.070 17 A CA 0.014 51.958 52.037 -0.154 0.000 0.770 17 A CB 0.317 19.290 19.000 -0.047 0.000 1.008 17 A HN 0.524 nan 8.150 nan 0.000 0.497 18 R N 1.439 121.862 120.500 -0.129 0.000 2.570 18 R HA 0.123 4.463 4.340 -0.000 0.000 0.277 18 R C -0.433 175.754 176.300 -0.187 0.000 1.039 18 R CA 0.496 56.515 56.100 -0.135 0.000 1.065 18 R CB 0.082 30.313 30.300 -0.116 0.000 0.964 18 R HN 0.745 nan 8.270 nan 0.000 0.428 19 N N 4.675 123.250 118.700 -0.209 0.000 2.540 19 N HA 0.148 4.888 4.740 -0.000 0.000 0.275 19 N C 0.092 175.502 175.510 -0.166 0.000 1.053 19 N CA -0.266 52.584 53.050 -0.332 0.000 0.876 19 N CB 0.937 38.978 38.487 -0.744 0.000 1.284 19 N HN 0.608 nan 8.380 nan 0.000 0.518 20 L N 1.864 123.011 121.223 -0.127 0.000 2.131 20 L HA -0.038 4.301 4.340 -0.000 0.000 0.206 20 L C 2.219 179.098 176.870 0.014 0.000 1.087 20 L CA 0.720 55.533 54.840 -0.046 0.000 0.767 20 L CB -0.028 42.001 42.059 -0.050 0.000 0.917 20 L HN 0.539 nan 8.230 nan 0.000 0.441 21 E N -0.001 120.212 120.200 0.022 0.000 2.031 21 E HA -0.265 4.085 4.350 -0.000 0.000 0.193 21 E C 1.961 178.705 176.600 0.240 0.000 0.994 21 E CA 1.320 57.788 56.400 0.113 0.000 0.800 21 E CB -0.871 28.908 29.700 0.132 0.000 0.752 21 E HN 0.421 nan 8.360 nan 0.000 0.447 22 W N 2.124 123.411 121.300 -0.021 0.000 2.305 22 W HA -0.156 4.504 4.660 -0.000 0.000 0.308 22 W C 2.274 178.778 176.519 -0.025 0.000 1.226 22 W CA 1.338 58.669 57.345 -0.022 0.000 1.253 22 W CB -0.879 28.566 29.460 -0.025 0.000 1.146 22 W HN 0.282 nan 8.180 nan 0.000 0.507 23 E N -0.369 119.959 120.200 0.213 0.000 2.107 23 E HA -0.189 4.161 4.350 -0.000 0.000 0.191 23 E C 1.750 178.388 176.600 0.063 0.000 0.982 23 E CA 1.445 57.906 56.400 0.102 0.000 0.809 23 E CB -0.328 29.407 29.700 0.057 0.000 0.756 23 E HN 0.494 nan 8.360 nan 0.000 0.459 24 E N 0.711 120.949 120.200 0.064 0.000 2.516 24 E HA -0.109 4.241 4.350 -0.000 0.000 0.199 24 E C 1.689 178.310 176.600 0.034 0.000 1.069 24 E CA 0.508 56.931 56.400 0.038 0.000 0.876 24 E CB 0.175 29.894 29.700 0.032 0.000 0.843 24 E HN 0.071 nan 8.360 nan 0.000 0.530 25 E N 1.599 121.824 120.200 0.042 0.000 2.094 25 E HA 0.035 4.385 4.350 -0.000 0.000 0.193 25 E C 1.133 177.733 176.600 0.000 0.000 0.950 25 E CA 0.744 57.152 56.400 0.013 0.000 0.842 25 E CB 0.001 29.700 29.700 -0.003 0.000 0.816 25 E HN 0.344 nan 8.360 nan 0.000 0.465 26 N N -0.136 118.567 118.700 0.005 0.000 2.412 26 N HA 0.174 4.914 4.740 -0.000 0.000 0.184 26 N C 0.316 175.827 175.510 0.001 0.000 1.101 26 N CA 0.403 53.448 53.050 -0.007 0.000 0.881 26 N CB 0.876 39.354 38.487 -0.016 0.000 0.969 26 N HN 0.179 nan 8.380 nan 0.000 0.459 27 G N 0.017 108.824 108.800 0.011 0.000 2.663 27 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.686 27 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.686 27 G C -0.652 174.252 174.900 0.007 0.000 1.246 27 G CA -1.026 44.078 45.100 0.005 0.000 0.795 27 G HN 0.007 nan 8.290 nan 0.000 0.627 28 T N 3.972 118.526 114.554 -0.002 0.000 2.794 28 T HA 0.563 4.913 4.350 -0.000 0.000 0.296 28 T C -1.286 173.403 174.700 -0.018 0.000 0.949 28 T CA -0.189 61.906 62.100 -0.009 0.000 1.101 28 T CB 1.297 70.156 68.868 -0.015 0.000 0.905 28 T HN 0.682 nan 8.240 nan 0.000 0.516 29 P HA 0.301 nan 4.420 nan 0.000 0.272 29 P C -0.767 176.508 177.300 -0.042 0.000 1.230 29 P CA -0.559 62.519 63.100 -0.037 0.000 0.788 29 P CB 0.680 32.354 31.700 -0.042 0.000 0.949 30 K N 0.463 120.834 120.400 -0.048 0.000 2.371 30 K HA 0.368 4.688 4.320 -0.000 0.000 0.251 30 K C -0.299 176.262 176.600 -0.065 0.000 0.934 30 K CA -0.655 55.605 56.287 -0.044 0.000 0.798 30 K CB 1.000 33.482 32.500 -0.030 0.000 1.204 30 K HN 0.272 nan 8.250 nan 0.000 0.427 31 T N 2.540 117.061 114.554 -0.054 0.000 2.867 31 T HA 0.112 4.462 4.350 -0.000 0.000 0.297 31 T C -0.028 174.602 174.700 -0.117 0.000 0.989 31 T CA 0.454 62.502 62.100 -0.087 0.000 1.159 31 T CB -0.234 68.635 68.868 0.003 0.000 0.928 31 T HN 0.596 nan 8.240 nan 0.000 0.538 32 N N 2.008 120.514 118.700 -0.322 0.000 2.431 32 N HA 0.481 5.221 4.740 -0.000 0.000 0.275 32 N C -2.040 173.142 175.510 -0.547 0.000 1.091 32 N CA -0.642 52.259 53.050 -0.248 0.000 0.922 32 N CB 1.057 39.469 38.487 -0.124 0.000 1.666 32 N HN 0.348 nan 8.380 nan 0.000 0.484 33 F N 0.815 120.813 119.950 0.081 0.000 2.529 33 F HA 0.443 4.970 4.527 -0.000 0.000 0.320 33 F C -0.145 175.687 175.800 0.054 0.000 1.118 33 F CA -0.725 57.333 58.000 0.097 0.000 0.915 33 F CB 2.116 41.168 39.000 0.087 0.000 1.161 33 F HN 0.419 nan 8.300 nan 0.000 0.445 34 E N 2.469 122.776 120.200 0.177 0.000 2.241 34 E HA 0.698 5.048 4.350 -0.000 0.000 0.263 34 E C -2.151 174.475 176.600 0.042 0.000 0.882 34 E CA -0.603 55.848 56.400 0.084 0.000 0.769 34 E CB 1.814 31.532 29.700 0.030 0.000 1.185 34 E HN 0.387 nan 8.360 nan 0.000 0.415 35 V N 4.230 124.130 119.914 -0.024 0.000 2.495 35 V HA 0.678 4.798 4.120 -0.000 0.000 0.298 35 V C -0.116 175.753 176.094 -0.375 0.000 1.031 35 V CA -0.204 61.986 62.300 -0.184 0.000 0.871 35 V CB 1.587 33.309 31.823 -0.167 0.000 0.988 35 V HN 0.929 nan 8.190 nan 0.000 0.432 36 T N 0.877 115.117 114.554 -0.523 0.000 2.901 36 T HA 0.833 5.183 4.350 -0.000 0.000 0.293 36 T C -1.140 173.077 174.700 -0.804 0.000 1.084 36 T CA -0.609 61.170 62.100 -0.536 0.000 1.008 36 T CB 1.926 70.690 68.868 -0.174 0.000 1.170 36 T HN 0.171 nan 8.240 nan 0.000 0.509 37 F N 0.896 120.906 119.950 0.100 0.000 2.507 37 F HA 0.531 5.058 4.527 -0.000 0.000 0.328 37 F C 0.155 176.023 175.800 0.114 0.000 1.136 37 F CA -0.876 57.200 58.000 0.126 0.000 0.930 37 F CB 2.241 41.382 39.000 0.235 0.000 1.166 37 F HN 0.658 nan 8.300 nan 0.000 0.436 38 Q N 4.264 124.200 119.800 0.226 0.000 2.293 38 Q HA 0.409 4.749 4.340 -0.000 0.000 0.261 38 Q C -1.315 174.773 176.000 0.146 0.000 0.960 38 Q CA -0.752 55.137 55.803 0.143 0.000 0.882 38 Q CB 1.641 30.428 28.738 0.082 0.000 1.275 38 Q HN 0.639 nan 8.270 nan 0.000 0.445 39 L N 3.408 124.699 121.223 0.113 0.000 2.410 39 L HA 0.170 4.510 4.340 -0.000 0.000 0.273 39 L C 0.672 177.583 176.870 0.068 0.000 1.144 39 L CA 0.528 55.421 54.840 0.088 0.000 0.863 39 L CB 0.819 42.910 42.059 0.053 0.000 1.140 39 L HN 0.932 nan 8.230 nan 0.000 0.463 40 A N 4.474 127.336 122.820 0.071 0.000 1.970 40 A HA 0.250 4.570 4.320 -0.000 0.000 0.204 40 A C 0.709 178.326 177.584 0.055 0.000 1.325 40 A CA 0.219 52.291 52.037 0.059 0.000 0.767 40 A CB 0.397 19.435 19.000 0.063 0.000 0.949 40 A HN 0.725 nan 8.150 nan 0.000 0.481 41 N N -0.873 117.867 118.700 0.067 0.000 2.396 41 N HA 0.483 5.223 4.740 -0.000 0.000 0.275 41 N C -1.562 173.982 175.510 0.057 0.000 1.218 41 N CA -0.432 52.653 53.050 0.057 0.000 0.812 41 N CB 1.825 40.351 38.487 0.065 0.000 1.592 41 N HN 0.211 nan 8.380 nan 0.000 0.480 42 R N 0.199 120.722 120.500 0.038 0.000 2.628 42 R HA 0.349 4.689 4.340 -0.000 0.000 0.288 42 R C -1.465 174.848 176.300 0.021 0.000 0.980 42 R CA -0.710 55.408 56.100 0.031 0.000 0.891 42 R CB 1.902 32.214 30.300 0.019 0.000 1.188 42 R HN 0.370 nan 8.270 nan 0.000 0.450 43 D N 2.266 122.677 120.400 0.019 0.000 2.408 43 D HA 0.102 4.742 4.640 -0.000 0.000 0.261 43 D C 0.199 176.503 176.300 0.007 0.000 1.190 43 D CA -0.173 53.832 54.000 0.008 0.000 0.910 43 D CB 1.108 41.909 40.800 0.001 0.000 1.097 43 D HN 0.543 nan 8.370 nan 0.000 0.522 44 E N 1.431 121.634 120.200 0.004 0.000 2.274 44 E HA -0.087 4.263 4.350 -0.000 0.000 0.194 44 E C 1.619 178.220 176.600 0.001 0.000 0.996 44 E CA 0.519 56.921 56.400 0.002 0.000 0.840 44 E CB 0.362 30.062 29.700 0.000 0.000 0.772 44 E HN 0.470 nan 8.360 nan 0.000 0.491 45 A N 1.803 124.622 122.820 -0.001 0.000 1.855 45 A HA 0.010 4.330 4.320 -0.000 0.000 0.215 45 A C 2.371 179.954 177.584 -0.002 0.000 1.191 45 A CA 1.507 53.543 52.037 -0.002 0.000 0.613 45 A CB -0.419 18.579 19.000 -0.004 0.000 0.829 45 A HN 0.265 nan 8.150 nan 0.000 0.442 46 A N -1.827 120.991 122.820 -0.002 0.000 2.169 46 A HA 0.256 4.576 4.320 -0.000 0.000 0.212 46 A C 1.108 178.694 177.584 0.004 0.000 1.153 46 A CA 1.014 53.050 52.037 -0.002 0.000 0.756 46 A CB -0.401 18.594 19.000 -0.008 0.000 0.813 46 A HN 0.519 nan 8.150 nan 0.000 0.471 47 K N -0.660 119.743 120.400 0.006 0.000 3.419 47 K HA -0.127 4.193 4.320 -0.000 0.000 0.272 47 K C -1.164 175.448 176.600 0.021 0.000 0.973 47 K CA 0.532 56.825 56.287 0.011 0.000 0.749 47 K CB -1.566 30.939 32.500 0.008 0.000 1.403 47 K HN 0.228 nan 8.250 nan 0.000 0.456 48 V N 1.295 121.225 119.914 0.026 0.000 2.540 48 V HA 0.371 4.491 4.120 -0.000 0.000 0.302 48 V C 0.212 176.342 176.094 0.060 0.000 1.035 48 V CA -0.688 61.641 62.300 0.048 0.000 0.873 48 V CB 2.143 33.992 31.823 0.044 0.000 0.992 48 V HN 0.300 nan 8.190 nan 0.000 0.428 49 T N 2.655 117.257 114.554 0.080 0.000 2.758 49 T HA 0.395 4.745 4.350 -0.000 0.000 0.285 49 T C 0.033 174.812 174.700 0.132 0.000 0.981 49 T CA -0.363 61.789 62.100 0.087 0.000 0.965 49 T CB 1.264 70.171 68.868 0.065 0.000 0.927 49 T HN 0.579 nan 8.240 nan 0.000 0.448 50 S N 2.888 118.675 115.700 0.146 0.000 2.499 50 S HA 0.599 5.069 4.470 -0.000 0.000 0.279 50 S C -0.244 174.422 174.600 0.111 0.000 1.219 50 S CA -0.596 57.709 58.200 0.175 0.000 1.062 50 S CB 0.142 63.497 63.200 0.258 0.000 0.978 50 S HN 0.498 nan 8.310 nan 0.000 0.489 51 I N 2.732 123.348 120.570 0.077 0.000 2.533 51 I HA 0.320 4.490 4.170 -0.000 0.000 0.290 51 I C -0.726 175.443 176.117 0.086 0.000 1.056 51 I CA -0.577 60.797 61.300 0.123 0.000 1.057 51 I CB 2.100 40.221 38.000 0.202 0.000 1.240 51 I HN 0.271 nan 8.210 nan 0.000 0.423 52 V N 5.706 125.683 119.914 0.106 0.000 2.368 52 V HA 0.615 4.735 4.120 -0.000 0.000 0.266 52 V C 0.497 176.667 176.094 0.128 0.000 1.045 52 V CA -0.575 61.774 62.300 0.080 0.000 0.899 52 V CB 0.934 32.785 31.823 0.046 0.000 1.006 52 V HN 0.806 nan 8.190 nan 0.000 0.470 53 A N 5.502 128.401 122.820 0.132 0.000 2.328 53 A HA 0.763 5.083 4.320 -0.000 0.000 0.284 53 A C -0.478 177.101 177.584 -0.009 0.000 1.160 53 A CA -0.359 51.726 52.037 0.080 0.000 0.818 53 A CB 0.901 20.019 19.000 0.198 0.000 1.087 53 A HN 0.668 nan 8.150 nan 0.000 0.504 54 V N 3.413 123.264 119.914 -0.106 0.000 2.577 54 V HA 0.437 4.557 4.120 -0.000 0.000 0.303 54 V C -0.888 175.176 176.094 -0.050 0.000 1.042 54 V CA -0.478 61.800 62.300 -0.036 0.000 0.872 54 V CB 1.531 33.339 31.823 -0.025 0.000 0.998 54 V HN 0.852 nan 8.190 nan 0.000 0.423 55 L N 4.598 125.853 121.223 0.053 0.000 2.305 55 L HA 0.640 4.980 4.340 -0.000 0.000 0.284 55 L C -0.366 176.627 176.870 0.206 0.000 1.013 55 L CA 0.216 55.134 54.840 0.129 0.000 0.819 55 L CB 1.602 43.772 42.059 0.186 0.000 1.227 55 L HN 0.823 nan 8.230 nan 0.000 0.417 56 Q N 4.801 124.684 119.800 0.137 0.000 2.282 56 Q HA 0.641 4.981 4.340 -0.000 0.000 0.260 56 Q C -1.818 174.231 176.000 0.082 0.000 0.964 56 Q CA -0.725 55.098 55.803 0.034 0.000 0.880 56 Q CB 1.463 30.168 28.738 -0.055 0.000 1.286 56 Q HN 0.647 nan 8.270 nan 0.000 0.445 57 F N 0.788 120.690 119.950 -0.079 0.000 2.591 57 F HA 0.757 5.284 4.527 -0.000 0.000 0.309 57 F C -1.896 173.747 175.800 -0.262 0.000 1.098 57 F CA -1.072 56.798 58.000 -0.216 0.000 0.937 57 F CB 1.187 40.161 39.000 -0.042 0.000 1.250 57 F HN 0.164 nan 8.300 nan 0.000 0.447 58 V N 4.120 123.860 119.914 -0.290 0.000 2.577 58 V HA 0.540 4.660 4.120 -0.000 0.000 0.303 58 V C -0.444 175.539 176.094 -0.185 0.000 1.042 58 V CA -0.726 61.447 62.300 -0.211 0.000 0.872 58 V CB 1.831 33.544 31.823 -0.183 0.000 0.998 58 V HN 0.772 nan 8.190 nan 0.000 0.423 59 I N 4.684 125.258 120.570 0.008 0.000 2.418 59 I HA 0.561 4.731 4.170 -0.000 0.000 0.287 59 I C -0.728 175.470 176.117 0.135 0.000 1.008 59 I CA -0.819 60.545 61.300 0.108 0.000 1.104 59 I CB 2.049 40.238 38.000 0.316 0.000 1.264 59 I HN 0.272 nan 8.210 nan 0.000 0.438 60 V N 6.776 126.699 119.914 0.016 0.000 2.495 60 V HA 0.641 4.761 4.120 -0.000 0.000 0.298 60 V C 0.040 175.989 176.094 -0.241 0.000 1.031 60 V CA -0.628 61.611 62.300 -0.102 0.000 0.871 60 V CB 1.713 33.485 31.823 -0.085 0.000 0.988 60 V HN 0.655 nan 8.190 nan 0.000 0.432 61 R N 1.851 122.016 120.500 -0.558 0.000 2.869 61 R HA 0.405 4.745 4.340 -0.000 0.000 0.263 61 R C 0.184 176.200 176.300 -0.473 0.000 1.066 61 R CA -0.829 54.926 56.100 -0.575 0.000 0.960 61 R CB 0.967 30.715 30.300 -0.920 0.000 1.221 61 R HN 0.580 nan 8.270 nan 0.000 0.474 62 D N 1.302 121.520 120.400 -0.303 0.000 2.182 62 D HA -0.147 4.493 4.640 -0.000 0.000 0.201 62 D C 0.869 177.060 176.300 -0.182 0.000 0.986 62 D CA 1.699 55.587 54.000 -0.188 0.000 0.847 62 D CB 0.364 41.096 40.800 -0.112 0.000 0.942 62 D HN 0.474 nan 8.370 nan 0.000 0.467 63 E N -1.047 119.020 120.200 -0.221 0.000 2.415 63 E HA 0.150 4.500 4.350 -0.000 0.000 0.197 63 E C 0.096 176.702 176.600 0.011 0.000 1.007 63 E CA 0.025 56.394 56.400 -0.052 0.000 0.890 63 E CB 0.239 30.006 29.700 0.112 0.000 0.891 63 E HN 0.345 nan 8.360 nan 0.000 0.496 64 F N -2.992 116.899 119.950 -0.097 0.000 2.713 64 F HA 0.615 5.142 4.527 -0.000 0.000 0.311 64 F C -1.349 174.328 175.800 -0.204 0.000 1.141 64 F CA -1.773 56.074 58.000 -0.254 0.000 0.939 64 F CB 0.884 39.656 39.000 -0.381 0.000 1.325 64 F HN -0.372 nan 8.300 nan 0.000 0.453 65 V N 2.832 122.782 119.914 0.060 0.000 2.448 65 V HA 0.563 4.683 4.120 -0.000 0.000 0.295 65 V C -0.369 175.759 176.094 0.057 0.000 1.025 65 V CA -0.619 61.733 62.300 0.086 0.000 0.859 65 V CB 1.604 33.412 31.823 -0.026 0.000 0.988 65 V HN 0.718 nan 8.190 nan 0.000 0.431 66 I N 4.270 124.925 120.570 0.141 0.000 2.474 66 I HA 0.678 4.848 4.170 -0.000 0.000 0.294 66 I C 0.051 176.122 176.117 -0.077 0.000 1.005 66 I CA 0.050 61.336 61.300 -0.023 0.000 1.113 66 I CB 2.211 40.213 38.000 0.002 0.000 1.289 66 I HN 0.798 nan 8.210 nan 0.000 0.436 67 S N 3.449 118.996 115.700 -0.255 0.000 2.618 67 S HA 1.021 5.491 4.470 -0.000 0.000 0.277 67 S C -0.489 173.589 174.600 -0.871 0.000 1.138 67 S CA -0.555 57.335 58.200 -0.516 0.000 0.844 67 S CB 2.468 65.465 63.200 -0.338 0.000 1.127 67 S HN 1.094 nan 8.310 nan 0.000 0.474 68 G N -0.541 107.400 108.800 -1.433 0.000 2.327 68 G HA2 0.467 4.427 3.960 -0.000 0.000 0.291 68 G HA3 0.467 4.427 3.960 -0.000 0.000 0.291 68 G C -2.193 172.183 174.900 -0.873 0.000 1.290 68 G CA -0.113 44.365 45.100 -1.036 0.000 0.857 68 G HN 1.409 nan 8.290 nan 0.000 0.520 69 V N 0.250 120.036 119.914 -0.213 0.000 2.686 69 V HA 0.693 4.813 4.120 -0.000 0.000 0.306 69 V C -0.599 175.626 176.094 0.218 0.000 1.065 69 V CA -0.480 61.840 62.300 0.033 0.000 0.894 69 V CB 1.589 33.394 31.823 -0.031 0.000 1.004 69 V HN 0.700 nan 8.190 nan 0.000 0.424 70 I N 2.859 123.592 120.570 0.272 0.000 2.545 70 I HA 0.659 4.829 4.170 -0.000 0.000 0.292 70 I C -0.028 176.191 176.117 0.170 0.000 1.040 70 I CA 0.101 61.530 61.300 0.216 0.000 1.068 70 I CB 2.412 40.534 38.000 0.202 0.000 1.251 70 I HN 0.593 nan 8.210 nan 0.000 0.424 71 S N 4.510 120.326 115.700 0.193 0.000 2.599 71 S HA 0.729 5.199 4.470 -0.000 0.000 0.294 71 S C -0.920 173.768 174.600 0.148 0.000 1.094 71 S CA -0.683 57.612 58.200 0.158 0.000 0.931 71 S CB 2.477 65.780 63.200 0.171 0.000 1.093 71 S HN 0.638 nan 8.310 nan 0.000 0.488 75 H N 2.358 121.451 119.070 0.037 0.000 2.673 75 H HA 0.400 4.956 4.556 -0.000 0.000 0.293 75 H C -0.446 174.903 175.328 0.034 0.000 1.065 75 H CA -0.305 55.766 56.048 0.037 0.000 1.236 75 H CB 0.808 30.587 29.762 0.027 0.000 1.389 75 H HN 0.547 nan 8.280 nan 0.000 0.481 76 I N 3.718 124.365 120.570 0.128 0.000 2.416 76 I HA 0.002 4.172 4.170 -0.000 0.000 0.288 76 I C 0.399 176.568 176.117 0.086 0.000 1.051 76 I CA -0.407 60.949 61.300 0.094 0.000 1.375 76 I CB 0.676 38.746 38.000 0.117 0.000 1.407 76 I HN 0.272 nan 8.210 nan 0.000 0.516 77 Q N 4.787 124.625 119.800 0.064 0.000 2.256 77 Q HA 0.280 4.620 4.340 -0.000 0.000 0.254 77 Q C 0.876 176.899 176.000 0.038 0.000 0.916 77 Q CA -0.143 55.689 55.803 0.049 0.000 0.932 77 Q CB 1.495 30.256 28.738 0.039 0.000 1.207 77 Q HN 0.976 nan 8.270 nan 0.000 0.426 78 G N 2.801 111.619 108.800 0.030 0.000 2.198 78 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.260 78 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.260 78 G C -0.173 174.741 174.900 0.022 0.000 1.025 78 G CA 0.023 45.135 45.100 0.021 0.000 0.769 78 G HN 0.418 nan 8.290 nan 0.000 0.507 79 R N -0.980 119.537 120.500 0.028 0.000 2.604 79 R HA 0.577 4.917 4.340 -0.000 0.000 0.281 79 R C -0.761 175.548 176.300 0.014 0.000 1.020 79 R CA -0.865 55.248 56.100 0.022 0.000 0.899 79 R CB 1.612 31.936 30.300 0.040 0.000 1.205 79 R HN 0.168 nan 8.270 nan 0.000 0.450 80 L N 4.302 125.522 121.223 -0.005 0.000 2.318 80 L HA 0.537 4.877 4.340 -0.000 0.000 0.277 80 L C -0.342 176.501 176.870 -0.045 0.000 1.008 80 L CA -0.469 54.363 54.840 -0.014 0.000 0.846 80 L CB 1.222 43.274 42.059 -0.011 0.000 1.220 80 L HN 0.425 nan 8.230 nan 0.000 0.423 81 I N 3.355 123.884 120.570 -0.067 0.000 2.354 81 I HA 0.272 4.442 4.170 -0.000 0.000 0.292 81 I C 0.697 176.746 176.117 -0.114 0.000 0.989 81 I CA -0.182 61.030 61.300 -0.147 0.000 1.188 81 I CB 1.429 39.263 38.000 -0.276 0.000 1.342 81 I HN 0.589 nan 8.210 nan 0.000 0.457 82 N N 5.139 123.771 118.700 -0.113 0.000 2.322 82 N HA 0.050 4.790 4.740 -0.000 0.000 0.181 82 N C -0.153 175.311 175.510 -0.077 0.000 1.088 82 N CA 0.213 53.219 53.050 -0.073 0.000 0.885 82 N CB 0.755 39.210 38.487 -0.053 0.000 1.013 82 N HN 0.715 nan 8.380 nan 0.000 0.472 83 E N -0.162 119.964 120.200 -0.123 0.000 2.366 83 E HA 0.334 4.684 4.350 -0.000 0.000 0.278 83 E C -2.681 173.807 176.600 -0.188 0.000 0.923 83 E CA -1.653 54.684 56.400 -0.106 0.000 0.761 83 E CB 2.382 32.047 29.700 -0.058 0.000 1.231 83 E HN -0.314 nan 8.360 nan 0.000 0.443 84 P HA -0.246 nan 4.420 nan 0.000 0.216 84 P C 1.421 178.691 177.300 -0.050 0.000 1.150 84 P CA 2.187 65.261 63.100 -0.042 0.000 0.843 84 P CB 0.057 31.884 31.700 0.212 0.000 0.787 85 S N -0.898 114.797 115.700 -0.009 0.000 2.500 85 S HA -0.150 4.320 4.470 -0.000 0.000 0.239 85 S C 1.723 176.296 174.600 -0.046 0.000 0.989 85 S CA 0.836 59.046 58.200 0.017 0.000 0.951 85 S CB -1.038 62.175 63.200 0.022 0.000 0.759 85 S HN 0.271 nan 8.310 nan 0.000 0.523 86 E N 0.375 120.472 120.200 -0.171 0.000 2.110 86 E HA -0.024 4.326 4.350 -0.000 0.000 0.193 86 E C -0.394 176.125 176.600 -0.135 0.000 0.988 86 E CA 0.420 56.708 56.400 -0.187 0.000 0.804 86 E CB -0.218 29.318 29.700 -0.273 0.000 0.745 86 E HN 0.553 nan 8.360 nan 0.000 0.458 87 F N 1.978 121.893 119.950 -0.058 0.000 2.629 87 F HA -0.075 4.452 4.527 -0.000 0.000 0.377 87 F C 1.336 177.102 175.800 -0.057 0.000 1.101 87 F CA -0.350 57.594 58.000 -0.094 0.000 1.301 87 F CB 0.084 38.969 39.000 -0.193 0.000 1.062 87 F HN -0.161 nan 8.300 nan 0.000 0.583 88 S N 2.229 118.026 115.700 0.161 0.000 2.600 88 S HA 0.087 4.557 4.470 -0.000 0.000 0.265 88 S C 1.137 175.773 174.600 0.061 0.000 1.325 88 S CA -0.362 57.887 58.200 0.082 0.000 1.002 88 S CB 0.917 64.146 63.200 0.049 0.000 0.921 88 S HN 0.721 nan 8.310 nan 0.000 0.554 89 Q N 0.688 120.515 119.800 0.046 0.000 2.112 89 Q HA -0.230 4.110 4.340 -0.000 0.000 0.206 89 Q C 1.024 177.028 176.000 0.006 0.000 0.987 89 Q CA 2.508 58.332 55.803 0.035 0.000 0.858 89 Q CB -0.498 28.260 28.738 0.033 0.000 0.905 89 Q HN 0.809 nan 8.270 nan 0.000 0.420 90 D N -0.011 120.386 120.400 -0.003 0.000 2.144 90 D HA -0.120 4.520 4.640 -0.000 0.000 0.200 90 D C 1.571 177.834 176.300 -0.062 0.000 0.978 90 D CA 1.326 55.312 54.000 -0.023 0.000 0.833 90 D CB -0.085 40.706 40.800 -0.015 0.000 0.961 90 D HN 0.523 nan 8.370 nan 0.000 0.470 91 E N 0.069 120.222 120.200 -0.079 0.000 2.106 91 E HA -0.082 4.268 4.350 -0.000 0.000 0.192 91 E C 2.192 178.564 176.600 -0.381 0.000 0.984 91 E CA 0.367 56.650 56.400 -0.196 0.000 0.806 91 E CB 0.187 29.814 29.700 -0.121 0.000 0.750 91 E HN 0.052 nan 8.360 nan 0.000 0.458 92 V N 1.408 121.154 119.914 -0.281 0.000 2.295 92 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 92 V C 2.042 178.109 176.094 -0.044 0.000 1.049 92 V CA 1.919 64.085 62.300 -0.222 0.000 1.024 92 V CB -0.387 31.461 31.823 0.042 0.000 0.648 92 V HN 0.231 nan 8.190 nan 0.000 0.447 93 E N 0.032 120.213 120.200 -0.032 0.000 2.110 93 E HA -0.242 4.108 4.350 -0.000 0.000 0.193 93 E C 2.195 178.770 176.600 -0.041 0.000 0.988 93 E CA 1.177 57.568 56.400 -0.016 0.000 0.804 93 E CB -0.243 29.446 29.700 -0.018 0.000 0.745 93 E HN 0.534 nan 8.360 nan 0.000 0.458 94 N N 1.168 119.819 118.700 -0.083 0.000 2.043 94 N HA -0.178 4.562 4.740 -0.000 0.000 0.193 94 N C 1.765 177.218 175.510 -0.096 0.000 1.037 94 N CA 1.321 54.314 53.050 -0.095 0.000 0.851 94 N CB -0.205 38.208 38.487 -0.123 0.000 1.027 94 N HN 0.158 nan 8.380 nan 0.000 0.422 95 L N 0.049 121.179 121.223 -0.154 0.000 2.109 95 L HA -0.000 4.340 4.340 -0.000 0.000 0.207 95 L C 2.435 179.359 176.870 0.089 0.000 1.086 95 L CA 1.064 55.846 54.840 -0.097 0.000 0.760 95 L CB -0.412 41.439 42.059 -0.346 0.000 0.910 95 L HN 0.170 nan 8.230 nan 0.000 0.437 96 A N -0.137 122.755 122.820 0.121 0.000 2.016 96 A HA 0.025 4.345 4.320 -0.000 0.000 0.217 96 A C 2.537 180.135 177.584 0.023 0.000 1.162 96 A CA 1.128 53.228 52.037 0.105 0.000 0.662 96 A CB -0.424 18.642 19.000 0.109 0.000 0.812 96 A HN 0.346 nan 8.150 nan 0.000 0.450 97 A N 0.978 123.795 122.820 -0.004 0.000 1.892 97 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 97 A C 0.206 177.770 177.584 -0.033 0.000 1.188 97 A CA 2.076 54.094 52.037 -0.032 0.000 0.631 97 A CB -1.732 17.246 19.000 -0.037 0.000 0.822 97 A HN 0.468 nan 8.150 nan 0.000 0.447 98 P HA -0.057 nan 4.420 nan 0.000 0.221 98 P C 1.350 178.642 177.300 -0.015 0.000 1.150 98 P CA 0.694 63.783 63.100 -0.017 0.000 0.800 98 P CB -0.107 31.589 31.700 -0.006 0.000 0.787 99 L N -1.558 119.665 121.223 -0.001 0.000 2.072 99 L HA -0.081 4.259 4.340 -0.000 0.000 0.205 99 L C 2.378 179.227 176.870 -0.035 0.000 1.079 99 L CA 1.093 55.937 54.840 0.007 0.000 0.752 99 L CB -0.959 41.124 42.059 0.039 0.000 0.906 99 L HN -0.068 nan 8.230 nan 0.000 0.436 100 L N -0.148 121.038 121.223 -0.061 0.000 2.131 100 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 100 L C 2.586 179.381 176.870 -0.125 0.000 1.092 100 L CA 0.932 55.694 54.840 -0.130 0.000 0.759 100 L CB -0.373 41.582 42.059 -0.174 0.000 0.903 100 L HN 0.248 nan 8.230 nan 0.000 0.435 101 E N 0.704 120.851 120.200 -0.088 0.000 2.072 101 E HA -0.209 4.141 4.350 -0.000 0.000 0.191 101 E C 2.134 178.688 176.600 -0.076 0.000 0.985 101 E CA 1.245 57.598 56.400 -0.078 0.000 0.801 101 E CB -0.035 29.629 29.700 -0.061 0.000 0.750 101 E HN 0.222 nan 8.360 nan 0.000 0.452 102 I N 0.375 120.902 120.570 -0.071 0.000 2.163 102 I HA -0.231 3.939 4.170 -0.000 0.000 0.243 102 I C 2.293 178.341 176.117 -0.115 0.000 1.085 102 I CA 0.893 62.145 61.300 -0.079 0.000 1.347 102 I CB -1.059 36.908 38.000 -0.054 0.000 1.044 102 I HN 0.107 nan 8.210 nan 0.000 0.408 103 V N 0.888 120.716 119.914 -0.144 0.000 2.358 103 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 103 V C 2.606 178.659 176.094 -0.070 0.000 1.047 103 V CA 1.812 64.000 62.300 -0.186 0.000 1.035 103 V CB -0.743 30.811 31.823 -0.448 0.000 0.658 103 V HN 0.413 nan 8.190 nan 0.000 0.452 104 K N 0.170 120.530 120.400 -0.068 0.000 2.032 104 K HA -0.232 4.088 4.320 -0.000 0.000 0.209 104 K C 2.405 179.013 176.600 0.014 0.000 1.048 104 K CA 1.813 58.089 56.287 -0.019 0.000 0.927 104 K CB -0.137 32.328 32.500 -0.057 0.000 0.712 104 K HN 0.355 nan 8.250 nan 0.000 0.441 105 R N 0.288 120.773 120.500 -0.026 0.000 2.075 105 R HA -0.059 4.281 4.340 -0.000 0.000 0.232 105 R C 2.484 178.772 176.300 -0.019 0.000 1.126 105 R CA 1.358 57.459 56.100 0.001 0.000 0.963 105 R CB -0.313 29.965 30.300 -0.038 0.000 0.858 105 R HN 0.211 nan 8.270 nan 0.000 0.435 106 L N -0.146 120.989 121.223 -0.147 0.000 2.046 106 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 106 L C 2.320 179.067 176.870 -0.206 0.000 1.077 106 L CA 1.436 56.069 54.840 -0.347 0.000 0.747 106 L CB -0.579 40.974 42.059 -0.843 0.000 0.896 106 L HN 0.224 nan 8.230 nan 0.000 0.432 107 T N -1.438 113.121 114.554 0.009 0.000 2.777 107 T HA -0.236 4.114 4.350 -0.000 0.000 0.266 107 T C 1.661 176.414 174.700 0.088 0.000 1.040 107 T CA 1.328 63.517 62.100 0.148 0.000 1.141 107 T CB -0.360 68.639 68.868 0.218 0.000 0.868 107 T HN 0.298 nan 8.240 nan 0.000 0.444 108 Y N 2.383 122.674 120.300 -0.015 0.000 2.097 108 Y HA -0.158 4.392 4.550 -0.000 0.000 0.282 108 Y C 2.405 178.279 175.900 -0.043 0.000 1.152 108 Y CA 1.422 59.512 58.100 -0.017 0.000 1.136 108 Y CB -0.285 38.161 38.460 -0.023 0.000 0.975 108 Y HN 0.079 nan 8.280 nan 0.000 0.498 109 E N -0.363 119.715 120.200 -0.204 0.000 2.047 109 E HA -0.146 4.203 4.350 -0.000 0.000 0.191 109 E C 2.469 178.909 176.600 -0.267 0.000 0.987 109 E CA 1.507 57.729 56.400 -0.297 0.000 0.799 109 E CB -0.639 28.970 29.700 -0.152 0.000 0.752 109 E HN 0.431 nan 8.360 nan 0.000 0.449 110 V N 1.700 121.492 119.914 -0.204 0.000 2.358 110 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 110 V C 2.756 178.676 176.094 -0.290 0.000 1.047 110 V CA 2.219 64.386 62.300 -0.222 0.000 1.035 110 V CB -1.005 30.754 31.823 -0.106 0.000 0.658 110 V HN 0.444 nan 8.190 nan 0.000 0.452 111 T N -1.418 113.000 114.554 -0.225 0.000 2.821 111 T HA -0.223 4.127 4.350 -0.000 0.000 0.267 111 T C 1.730 176.338 174.700 -0.153 0.000 1.046 111 T CA 1.604 63.599 62.100 -0.175 0.000 1.139 111 T CB -0.286 68.550 68.868 -0.053 0.000 0.871 111 T HN 0.449 nan 8.240 nan 0.000 0.454 112 E N 1.447 121.504 120.200 -0.240 0.000 2.058 112 E HA -0.079 4.271 4.350 -0.000 0.000 0.194 112 E C 1.954 178.445 176.600 -0.181 0.000 0.997 112 E CA 1.364 57.617 56.400 -0.246 0.000 0.801 112 E CB -0.648 28.778 29.700 -0.457 0.000 0.746 112 E HN 0.689 nan 8.360 nan 0.000 0.450 113 I N 0.009 120.457 120.570 -0.203 0.000 2.286 113 I HA -0.170 4.000 4.170 -0.000 0.000 0.245 113 I C 2.352 178.376 176.117 -0.156 0.000 1.104 113 I CA 0.931 62.132 61.300 -0.166 0.000 1.397 113 I CB -0.308 37.587 38.000 -0.174 0.000 1.072 113 I HN 0.223 nan 8.210 nan 0.000 0.417 114 A N 0.257 122.946 122.820 -0.217 0.000 1.898 114 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 114 A C 1.953 179.493 177.584 -0.074 0.000 1.181 114 A CA 1.473 53.376 52.037 -0.222 0.000 0.620 114 A CB -0.396 18.294 19.000 -0.517 0.000 0.819 114 A HN 0.322 nan 8.150 nan 0.000 0.442 115 L N -0.654 120.550 121.223 -0.033 0.000 2.616 115 L HA 0.160 4.500 4.340 -0.000 0.000 0.229 115 L C 0.189 177.065 176.870 0.009 0.000 1.110 115 L CA 0.369 55.231 54.840 0.037 0.000 0.884 115 L CB -0.472 41.649 42.059 0.102 0.000 1.115 115 L HN 0.477 nan 8.230 nan 0.000 0.481 116 D N 2.150 122.533 120.400 -0.027 0.000 2.886 116 D HA -0.252 4.388 4.640 -0.000 0.000 0.221 116 D C 0.379 176.675 176.300 -0.007 0.000 1.227 116 D CA 0.822 54.805 54.000 -0.028 0.000 0.746 116 D CB -0.117 40.668 40.800 -0.025 0.000 0.935 116 D HN 0.605 nan 8.370 nan 0.000 0.399 117 R N -0.727 119.770 120.500 -0.005 0.000 2.728 117 R HA 0.605 4.944 4.340 -0.000 0.000 0.274 117 R C -3.207 173.103 176.300 0.016 0.000 1.032 117 R CA -1.473 54.637 56.100 0.016 0.000 0.866 117 R CB 0.413 30.734 30.300 0.035 0.000 1.263 117 R HN -0.163 nan 8.270 nan 0.000 0.475 118 P HA 0.049 nan 4.420 nan 0.000 0.262 118 P C 0.038 177.385 177.300 0.078 0.000 1.182 118 P CA 0.636 63.774 63.100 0.064 0.000 0.761 118 P CB 0.494 32.248 31.700 0.090 0.000 0.795 119 G N 2.948 111.768 108.800 0.033 0.000 2.474 119 G HA2 0.151 4.111 3.960 -0.000 0.000 0.233 119 G HA3 0.151 4.111 3.960 -0.000 0.000 0.233 119 G C -0.117 174.939 174.900 0.261 0.000 1.278 119 G CA -0.476 44.643 45.100 0.032 0.000 0.861 119 G HN 0.376 nan 8.290 nan 0.000 0.567 120 V N 1.558 121.610 119.914 0.230 0.000 2.655 120 V HA 0.286 4.406 4.120 -0.000 0.000 0.300 120 V C 1.055 177.301 176.094 0.253 0.000 1.044 120 V CA 0.557 63.005 62.300 0.246 0.000 1.095 120 V CB 0.990 32.991 31.823 0.296 0.000 0.952 120 V HN 0.993 nan 8.190 nan 0.000 0.485 121 T N 4.103 118.761 114.554 0.172 0.000 2.963 121 T HA 0.601 4.951 4.350 -0.000 0.000 0.343 121 T C -0.555 174.187 174.700 0.070 0.000 1.146 121 T CA -0.658 61.496 62.100 0.091 0.000 1.016 121 T CB 0.107 68.984 68.868 0.016 0.000 1.046 121 T HN 0.323 nan 8.240 nan 0.000 0.496 122 L N 2.660 123.927 121.223 0.072 0.000 2.461 122 L HA 0.572 4.912 4.340 -0.000 0.000 0.272 122 L C 0.706 177.566 176.870 -0.017 0.000 1.197 122 L CA -0.028 54.842 54.840 0.049 0.000 0.836 122 L CB 0.264 42.352 42.059 0.048 0.000 1.105 122 L HN 0.711 nan 8.230 nan 0.000 0.477 123 E N 0.000 120.183 120.200 -0.029 0.000 2.725 123 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 123 E CA 0.000 56.360 56.400 -0.067 0.000 0.976 123 E CB 0.000 29.672 29.700 -0.046 0.000 0.812 123 E HN 0.000 nan 8.360 nan 0.000 0.440