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 1vou_1_T DATA FIRST_RESID 5 DATA SEQUENCE EQTFRNKKQR KQQVKLRKPG FAVAKYVRMS PRKVRLVVDV IRGKSVQDAE DATA SEQUENCE DLLRFIPRSA SEPVAKVLNS AKANALHNDE MLEDRLFVKE AYVDAGPTLK DATA SEQUENCE RLIPRARGSA NIIKKRTSHI TIIVAEKGNK 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.622 176.600 0.037 0.000 1.382 5 E CA 0.000 56.416 56.400 0.027 0.000 0.976 5 E CB 0.000 29.707 29.700 0.012 0.000 0.812 6 Q N 0.557 120.387 119.800 0.049 0.000 1.937 6 Q HA 0.055 4.395 4.340 0.000 0.000 0.198 6 Q C 0.846 176.882 176.000 0.059 0.000 0.977 6 Q CA 1.558 57.389 55.803 0.046 0.000 0.836 6 Q CB 0.331 29.094 28.738 0.041 0.000 0.899 6 Q HN 0.259 nan 8.270 nan 0.000 0.437 7 T N -3.514 111.091 114.554 0.085 0.000 2.821 7 T HA 0.524 4.874 4.350 0.000 0.000 0.306 7 T C -0.542 174.272 174.700 0.189 0.000 1.313 7 T CA -0.777 61.385 62.100 0.102 0.000 1.012 7 T CB 1.705 70.604 68.868 0.052 0.000 1.298 7 T HN 0.246 nan 8.240 nan 0.000 0.502 8 F N -0.030 119.921 119.950 0.000 0.000 1.721 8 F HA 0.392 4.919 4.527 0.000 0.000 0.252 8 F C 0.220 176.020 175.800 -0.000 0.000 1.228 8 F CA -0.297 57.703 58.000 -0.000 0.000 1.311 8 F CB 0.061 39.061 39.000 -0.001 0.000 1.923 8 F HN 0.511 nan 8.300 nan 0.000 0.231 9 R N 1.916 122.625 120.500 0.348 0.000 2.893 9 R HA 0.191 4.531 4.340 0.000 0.000 0.279 9 R C -0.344 176.007 176.300 0.084 0.000 1.076 9 R CA 0.648 56.872 56.100 0.207 0.000 1.203 9 R CB -0.318 30.072 30.300 0.150 0.000 1.137 9 R HN 0.366 nan 8.270 nan 0.000 0.541 10 N N 1.055 119.789 118.700 0.055 0.000 2.537 10 N HA -0.175 4.565 4.740 0.000 0.000 0.286 10 N C -1.223 174.287 175.510 -0.002 0.000 1.245 10 N CA 0.694 53.758 53.050 0.024 0.000 0.704 10 N CB -0.180 38.322 38.487 0.025 0.000 0.910 10 N HN 0.410 nan 8.380 nan 0.000 0.542 11 K N 2.252 122.642 120.400 -0.016 0.000 2.363 11 K HA 0.160 4.480 4.320 0.000 0.000 0.240 11 K C 0.785 177.370 176.600 -0.025 0.000 1.169 11 K CA -0.208 56.056 56.287 -0.038 0.000 1.131 11 K CB 0.689 33.152 32.500 -0.062 0.000 1.771 11 K HN 0.292 nan 8.250 nan 0.000 0.380 12 K N 0.194 120.584 120.400 -0.016 0.000 2.603 12 K HA 0.097 4.417 4.320 0.000 0.000 0.216 12 K C 0.423 177.017 176.600 -0.010 0.000 1.562 12 K CA 0.102 56.382 56.287 -0.011 0.000 1.012 12 K CB 1.222 33.719 32.500 -0.005 0.000 1.280 12 K HN 0.330 nan 8.250 nan 0.000 0.620 13 Q N 0.669 120.463 119.800 -0.010 0.000 2.185 13 Q HA 0.314 4.654 4.340 0.000 0.000 0.225 13 Q C -0.216 175.775 176.000 -0.015 0.000 0.983 13 Q CA -0.531 55.267 55.803 -0.008 0.000 0.950 13 Q CB 1.109 29.846 28.738 -0.002 0.000 1.176 13 Q HN -0.056 nan 8.270 nan 0.000 0.510 14 R N -0.227 120.265 120.500 -0.012 0.000 3.758 14 R HA -0.239 4.101 4.340 0.000 0.000 0.299 14 R C -0.425 175.864 176.300 -0.018 0.000 1.182 14 R CA 1.634 57.724 56.100 -0.017 0.000 0.809 14 R CB -1.046 29.236 30.300 -0.029 0.000 1.249 14 R HN 0.676 nan 8.270 nan 0.000 0.497 15 K N -3.199 117.193 120.400 -0.013 0.000 3.019 15 K HA 0.227 4.547 4.320 0.000 0.000 0.192 15 K C 1.156 177.751 176.600 -0.009 0.000 1.680 15 K CA 0.674 56.954 56.287 -0.012 0.000 1.375 15 K CB -0.197 32.295 32.500 -0.014 0.000 1.968 15 K HN 0.104 nan 8.250 nan 0.000 0.624 16 Q N 0.723 120.519 119.800 -0.007 0.000 2.225 16 Q HA 0.244 4.584 4.340 0.000 0.000 0.193 16 Q C -0.438 175.560 176.000 -0.003 0.000 0.990 16 Q CA 1.030 56.831 55.803 -0.005 0.000 0.841 16 Q CB 0.491 29.227 28.738 -0.003 0.000 0.941 16 Q HN 0.136 nan 8.270 nan 0.000 0.516 17 Q N 0.308 120.107 119.800 -0.002 0.000 2.337 17 Q HA 0.341 4.681 4.340 0.000 0.000 0.255 17 Q C -0.538 175.463 176.000 0.001 0.000 0.997 17 Q CA 0.164 55.967 55.803 0.001 0.000 0.925 17 Q CB 1.885 30.625 28.738 0.003 0.000 1.212 17 Q HN 0.291 nan 8.270 nan 0.000 0.436 18 V N 1.671 121.586 119.914 0.002 0.000 3.093 18 V HA 0.007 4.127 4.120 0.000 0.000 0.251 18 V C -0.566 175.531 176.094 0.005 0.000 1.719 18 V CA 0.073 62.374 62.300 0.003 0.000 1.026 18 V CB 0.421 32.245 31.823 0.001 0.000 0.926 18 V HN 0.755 nan 8.190 nan 0.000 0.396 19 K N -0.306 120.096 120.400 0.003 0.000 1.394 19 K HA -0.189 4.131 4.320 0.000 0.000 0.710 19 K C 0.393 176.996 176.600 0.005 0.000 1.860 19 K CA 1.159 57.448 56.287 0.005 0.000 1.178 19 K CB -1.381 31.123 32.500 0.008 0.000 2.111 19 K HN 0.634 nan 8.250 nan 0.000 0.526 20 L N -1.496 119.732 121.223 0.007 0.000 7.194 20 L HA -0.392 3.948 4.340 0.000 0.000 0.162 20 L C 1.617 178.488 176.870 0.001 0.000 1.215 20 L CA 1.634 56.479 54.840 0.008 0.000 1.466 20 L CB -0.716 41.352 42.059 0.015 0.000 2.669 20 L HN 0.858 nan 8.230 nan 0.000 1.094 21 R N -0.705 119.797 120.500 0.003 0.000 4.870 21 R HA 0.420 4.760 4.340 0.000 0.000 0.117 21 R C -0.518 175.789 176.300 0.012 0.000 0.874 21 R CA 0.241 56.335 56.100 -0.009 0.000 0.913 21 R CB 0.342 30.621 30.300 -0.035 0.000 1.441 21 R HN 0.547 nan 8.270 nan 0.000 0.411 22 K N 1.325 121.746 120.400 0.035 0.000 2.530 22 K HA 0.245 4.565 4.320 0.000 0.000 0.338 22 K C -2.889 173.783 176.600 0.120 0.000 1.340 22 K CA -0.897 55.446 56.287 0.093 0.000 1.096 22 K CB 2.205 34.798 32.500 0.156 0.000 1.398 22 K HN -0.042 nan 8.250 nan 0.000 0.503 23 P HA 0.073 nan 4.420 nan 0.000 0.260 23 P C 0.425 177.788 177.300 0.106 0.000 1.185 23 P CA 0.926 64.075 63.100 0.081 0.000 0.763 23 P CB 0.861 32.594 31.700 0.055 0.000 0.776 24 G N 2.874 111.741 108.800 0.111 0.000 2.545 24 G HA2 -0.040 3.920 3.960 0.000 0.000 0.211 24 G HA3 -0.040 3.920 3.960 0.000 0.000 0.211 24 G C -0.566 174.460 174.900 0.210 0.000 1.167 24 G CA -0.470 44.699 45.100 0.114 0.000 1.151 24 G HN 0.570 nan 8.290 nan 0.000 0.581 25 F N -0.196 119.764 119.950 0.016 0.000 2.090 25 F HA 0.135 4.662 4.527 0.000 0.000 0.451 25 F C 1.104 176.901 175.800 -0.005 0.000 1.213 25 F CA 1.923 59.928 58.000 0.009 0.000 1.457 25 F CB -0.637 38.368 39.000 0.009 0.000 2.319 25 F HN 2.116 nan 8.300 nan 0.000 0.728 26 A N 3.385 126.309 122.820 0.173 0.000 2.599 26 A HA 0.294 4.614 4.320 0.000 0.000 0.162 26 A C 0.041 177.655 177.584 0.051 0.000 1.654 26 A CA 0.387 52.496 52.037 0.120 0.000 1.214 26 A CB -0.054 18.972 19.000 0.043 0.000 1.505 26 A HN 1.445 nan 8.150 nan 0.000 0.481 27 V N 2.239 122.115 119.914 -0.063 0.000 2.613 27 V HA 0.218 4.338 4.120 0.000 0.000 0.289 27 V C 1.251 177.273 176.094 -0.120 0.000 0.985 27 V CA 0.981 63.175 62.300 -0.177 0.000 1.181 27 V CB 0.453 32.029 31.823 -0.411 0.000 0.883 27 V HN 0.860 nan 8.190 nan 0.000 0.465 28 A N 6.155 128.914 122.820 -0.102 0.000 2.238 28 A HA 0.234 4.554 4.320 0.000 0.000 0.208 28 A C 1.011 178.504 177.584 -0.151 0.000 1.177 28 A CA 0.555 52.563 52.037 -0.048 0.000 0.804 28 A CB -0.357 18.664 19.000 0.035 0.000 0.823 28 A HN 1.089 nan 8.150 nan 0.000 0.482 29 K N -4.549 115.662 120.400 -0.315 0.000 1.312 29 K HA -0.306 4.014 4.320 0.000 0.000 0.723 29 K C 0.379 176.824 176.600 -0.258 0.000 1.921 29 K CA 0.876 56.883 56.287 -0.466 0.000 1.159 29 K CB -1.096 30.978 32.500 -0.710 0.000 2.100 29 K HN 0.500 nan 8.250 nan 0.000 0.497 30 Y N -3.333 116.939 120.300 -0.045 0.000 2.765 30 Y HA -0.477 4.073 4.550 0.000 0.000 0.475 30 Y C 1.980 177.865 175.900 -0.024 0.000 1.123 30 Y CA 2.157 60.244 58.100 -0.023 0.000 2.832 30 Y CB -2.128 36.319 38.460 -0.022 0.000 1.104 30 Y HN 0.721 nan 8.280 nan 0.000 0.602 31 V N -2.468 117.543 119.914 0.162 0.000 0.516 31 V HA -0.482 3.638 4.120 0.000 0.000 0.092 31 V C 1.302 177.431 176.094 0.058 0.000 2.243 31 V CA 2.883 65.223 62.300 0.067 0.000 3.573 31 V CB -1.094 30.742 31.823 0.023 0.000 0.862 31 V HN 1.003 nan 8.190 nan 0.000 0.902 32 R N 0.451 120.991 120.500 0.066 0.000 3.246 32 R HA -0.209 4.131 4.340 0.000 0.000 0.260 32 R C 0.152 176.466 176.300 0.023 0.000 1.034 32 R CA 1.466 57.592 56.100 0.043 0.000 0.691 32 R CB -1.272 29.046 30.300 0.031 0.000 1.186 32 R HN 1.286 nan 8.270 nan 0.000 0.416 33 M N -1.352 118.260 119.600 0.020 0.000 5.650 33 M HA 0.090 4.570 4.480 0.000 0.000 0.670 33 M C -0.365 175.939 176.300 0.007 0.000 2.410 33 M CA 0.181 55.487 55.300 0.011 0.000 0.292 33 M CB 0.385 32.989 32.600 0.007 0.000 1.452 33 M HN 0.468 nan 8.290 nan 0.000 0.712 34 S N -0.858 114.847 115.700 0.009 0.000 3.279 34 S HA -0.063 4.407 4.470 0.000 0.000 0.857 34 S C -2.478 172.120 174.600 -0.003 0.000 1.106 34 S CA 0.041 58.243 58.200 0.004 0.000 1.112 34 S CB -1.620 61.582 63.200 0.004 0.000 0.785 34 S HN 0.519 nan 8.310 nan 0.000 0.263 35 P HA 0.100 nan 4.420 nan 0.000 0.251 35 P C 1.189 178.481 177.300 -0.014 0.000 1.251 35 P CA 0.625 63.712 63.100 -0.022 0.000 0.763 35 P CB 0.042 31.725 31.700 -0.029 0.000 1.067 36 R N -0.032 120.464 120.500 -0.006 0.000 2.221 36 R HA 0.168 4.508 4.340 0.000 0.000 0.195 36 R C 1.750 178.049 176.300 -0.001 0.000 0.956 36 R CA 1.071 57.170 56.100 -0.002 0.000 1.064 36 R CB -0.278 30.023 30.300 0.002 0.000 1.049 36 R HN -0.127 nan 8.270 nan 0.000 0.534 37 K N -0.114 120.285 120.400 -0.002 0.000 2.367 37 K HA 0.125 4.445 4.320 0.000 0.000 0.194 37 K C 1.102 177.699 176.600 -0.005 0.000 1.027 37 K CA 0.282 56.568 56.287 -0.001 0.000 1.075 37 K CB 0.499 32.999 32.500 0.000 0.000 0.845 37 K HN -0.003 nan 8.250 nan 0.000 0.529 38 V N 1.006 120.914 119.914 -0.009 0.000 2.223 38 V HA -0.233 3.887 4.120 0.000 0.000 0.244 38 V C 2.246 178.333 176.094 -0.013 0.000 1.045 38 V CA 1.821 64.112 62.300 -0.015 0.000 1.000 38 V CB -0.502 31.305 31.823 -0.027 0.000 0.635 38 V HN 0.286 nan 8.190 nan 0.000 0.445 39 R N 0.110 120.603 120.500 -0.012 0.000 2.185 39 R HA -0.202 4.138 4.340 0.000 0.000 0.247 39 R C 1.895 178.195 176.300 0.000 0.000 1.159 39 R CA 1.470 57.568 56.100 -0.004 0.000 0.988 39 R CB -1.056 29.245 30.300 0.002 0.000 0.871 39 R HN 0.465 nan 8.270 nan 0.000 0.458 40 L N -0.234 120.989 121.223 -0.000 0.000 2.353 40 L HA -0.039 4.301 4.340 0.000 0.000 0.220 40 L C 1.063 177.933 176.870 0.001 0.000 1.133 40 L CA 1.277 56.118 54.840 0.002 0.000 0.798 40 L CB 0.195 42.255 42.059 0.002 0.000 0.922 40 L HN 0.178 nan 8.230 nan 0.000 0.445 41 V N -5.049 114.863 119.914 -0.002 0.000 2.988 41 V HA 0.315 4.435 4.120 0.000 0.000 0.356 41 V C 0.744 176.835 176.094 -0.005 0.000 1.380 41 V CA 0.304 62.601 62.300 -0.004 0.000 1.184 41 V CB 0.107 31.925 31.823 -0.009 0.000 1.204 41 V HN -0.009 nan 8.190 nan 0.000 0.530 42 V N -0.927 118.987 119.914 -0.001 0.000 3.332 42 V HA 0.265 4.385 4.120 0.000 0.000 0.263 42 V C 1.507 177.607 176.094 0.009 0.000 1.562 42 V CA 0.877 63.178 62.300 0.002 0.000 1.040 42 V CB 0.915 32.738 31.823 0.000 0.000 0.857 42 V HN 0.565 nan 8.190 nan 0.000 0.428 43 D N 0.267 120.672 120.400 0.009 0.000 2.319 43 D HA 0.064 4.704 4.640 0.000 0.000 0.230 43 D C 1.335 177.642 176.300 0.012 0.000 1.094 43 D CA 0.706 54.713 54.000 0.012 0.000 0.856 43 D CB 0.471 41.278 40.800 0.011 0.000 0.915 43 D HN 0.246 nan 8.370 nan 0.000 0.517 44 V N 0.382 120.302 119.914 0.011 0.000 3.359 44 V HA 0.102 4.222 4.120 0.000 0.000 0.245 44 V C 1.503 177.605 176.094 0.013 0.000 1.247 44 V CA 0.147 62.454 62.300 0.012 0.000 1.145 44 V CB 0.016 31.845 31.823 0.010 0.000 0.906 44 V HN 0.300 nan 8.190 nan 0.000 0.464 45 I N -0.803 119.774 120.570 0.012 0.000 2.528 45 I HA 0.320 4.490 4.170 0.000 0.000 0.276 45 I C 0.928 177.059 176.117 0.023 0.000 1.056 45 I CA -0.053 61.255 61.300 0.013 0.000 1.858 45 I CB -0.459 37.544 38.000 0.006 0.000 1.448 45 I HN -0.026 nan 8.210 nan 0.000 0.776 46 R N 2.706 123.222 120.500 0.026 0.000 2.788 46 R HA 0.480 4.820 4.340 0.000 0.000 0.264 46 R C 0.313 176.641 176.300 0.047 0.000 1.267 46 R CA -0.124 55.997 56.100 0.035 0.000 1.213 46 R CB 0.068 30.386 30.300 0.029 0.000 1.256 46 R HN 0.786 nan 8.270 nan 0.000 0.556 47 G N -0.815 108.011 108.800 0.044 0.000 2.404 47 G HA2 0.218 4.178 3.960 0.000 0.000 0.298 47 G HA3 0.218 4.178 3.960 0.000 0.000 0.298 47 G C -1.458 173.457 174.900 0.024 0.000 1.577 47 G CA -1.194 43.935 45.100 0.047 0.000 0.847 47 G HN -0.022 nan 8.290 nan 0.000 0.598 48 K N 0.029 120.437 120.400 0.012 0.000 5.502 48 K HA -0.159 4.161 4.320 0.000 0.000 0.379 48 K C 0.567 177.156 176.600 -0.019 0.000 0.908 48 K CA 0.974 57.253 56.287 -0.014 0.000 1.130 48 K CB -0.971 31.524 32.500 -0.008 0.000 1.893 48 K HN 1.110 nan 8.250 nan 0.000 0.379 49 S N 1.469 117.149 115.700 -0.034 0.000 2.589 49 S HA 0.116 4.586 4.470 0.000 0.000 0.306 49 S C 1.108 175.686 174.600 -0.037 0.000 1.221 49 S CA 0.426 58.606 58.200 -0.035 0.000 1.159 49 S CB -0.171 63.003 63.200 -0.044 0.000 0.990 49 S HN 0.497 nan 8.310 nan 0.000 0.514 50 V N 3.845 123.738 119.914 -0.035 0.000 4.654 50 V HA -0.281 3.839 4.120 0.000 0.000 0.261 50 V C 0.945 177.022 176.094 -0.030 0.000 0.471 50 V CA 2.060 64.336 62.300 -0.039 0.000 0.802 50 V CB -2.861 28.939 31.823 -0.040 0.000 0.768 50 V HN 0.952 nan 8.190 nan 0.000 1.286 51 Q N -0.995 118.791 119.800 -0.023 0.000 2.563 51 Q HA 0.210 4.550 4.340 0.000 0.000 0.236 51 Q C 0.363 176.363 176.000 -0.000 0.000 0.792 51 Q CA 0.540 56.336 55.803 -0.013 0.000 0.960 51 Q CB 1.014 29.740 28.738 -0.021 0.000 1.304 51 Q HN 0.725 nan 8.270 nan 0.000 0.566 52 D N -0.903 119.496 120.400 -0.002 0.000 3.216 52 D HA 0.349 4.989 4.640 0.000 0.000 0.348 52 D C -0.274 176.028 176.300 0.003 0.000 1.407 52 D CA 0.255 54.260 54.000 0.009 0.000 0.744 52 D CB 1.496 42.303 40.800 0.012 0.000 1.264 52 D HN 0.193 nan 8.370 nan 0.000 0.543 53 A N 0.228 123.043 122.820 -0.008 0.000 1.780 53 A HA 0.120 4.440 4.320 0.000 0.000 0.208 53 A C 0.767 178.331 177.584 -0.033 0.000 1.761 53 A CA -0.012 52.016 52.037 -0.015 0.000 1.183 53 A CB 0.836 19.825 19.000 -0.019 0.000 1.162 53 A HN 0.082 nan 8.150 nan 0.000 0.472 54 E N 0.247 120.418 120.200 -0.049 0.000 2.349 54 E HA 0.327 4.677 4.350 0.000 0.000 0.265 54 E C -0.373 176.173 176.600 -0.091 0.000 1.064 54 E CA 0.309 56.650 56.400 -0.097 0.000 0.886 54 E CB 0.400 30.038 29.700 -0.103 0.000 1.036 54 E HN 0.290 nan 8.360 nan 0.000 0.413 55 D N 1.062 121.342 120.400 -0.199 0.000 2.328 55 D HA -0.274 4.366 4.640 0.000 0.000 0.167 55 D C 0.876 177.203 176.300 0.045 0.000 1.205 55 D CA 1.447 55.384 54.000 -0.104 0.000 1.128 55 D CB -1.024 39.889 40.800 0.188 0.000 1.157 55 D HN 0.485 nan 8.370 nan 0.000 0.468 56 L N -0.579 120.645 121.223 0.002 0.000 2.477 56 L HA 0.240 4.580 4.340 0.000 0.000 0.220 56 L C 1.524 178.392 176.870 -0.002 0.000 1.106 56 L CA 0.706 55.558 54.840 0.020 0.000 0.851 56 L CB 0.293 42.359 42.059 0.011 0.000 0.994 56 L HN 0.153 nan 8.230 nan 0.000 0.462 57 L N -1.784 119.412 121.223 -0.045 0.000 3.284 57 L HA 0.257 4.597 4.340 0.000 0.000 0.294 57 L C 1.759 178.563 176.870 -0.111 0.000 1.183 57 L CA 0.253 55.059 54.840 -0.056 0.000 1.056 57 L CB 0.045 42.073 42.059 -0.051 0.000 1.513 57 L HN 0.022 nan 8.230 nan 0.000 0.601 58 R N 0.053 120.421 120.500 -0.220 0.000 2.055 58 R HA 0.162 4.502 4.340 0.000 0.000 0.221 58 R C -0.232 175.842 176.300 -0.376 0.000 1.154 58 R CA 1.334 57.185 56.100 -0.415 0.000 0.975 58 R CB -0.282 29.563 30.300 -0.757 0.000 0.869 58 R HN 0.098 nan 8.270 nan 0.000 0.437 59 F N 1.927 121.877 119.950 0.000 0.000 2.335 59 F HA 0.296 4.823 4.527 0.000 0.000 0.365 59 F C -0.361 175.439 175.800 0.001 0.000 1.122 59 F CA -1.221 56.779 58.000 0.000 0.000 1.151 59 F CB 0.967 39.967 39.000 0.000 0.000 1.282 59 F HN 0.061 nan 8.300 nan 0.000 0.513 60 I N 0.543 121.199 120.570 0.144 0.000 2.841 60 I HA 0.329 4.499 4.170 0.000 0.000 0.324 60 I C -2.544 173.609 176.117 0.061 0.000 1.483 60 I CA -1.948 59.401 61.300 0.082 0.000 0.835 60 I CB -0.303 37.721 38.000 0.040 0.000 1.771 60 I HN 0.105 nan 8.210 nan 0.000 0.590 61 P HA -0.229 nan 4.420 nan 0.000 0.014 61 P C 0.014 177.335 177.300 0.034 0.000 0.577 61 P CA 1.653 64.781 63.100 0.048 0.000 1.035 61 P CB -0.421 31.301 31.700 0.037 0.000 1.908 62 R N -3.967 116.553 120.500 0.033 0.000 4.091 62 R HA 0.623 4.963 4.340 0.000 0.000 0.252 62 R C -1.243 175.069 176.300 0.019 0.000 0.962 62 R CA -0.853 55.260 56.100 0.022 0.000 0.763 62 R CB 0.217 30.526 30.300 0.016 0.000 1.819 62 R HN -0.216 nan 8.270 nan 0.000 0.382 63 S N -0.627 115.080 115.700 0.011 0.000 2.774 63 S HA 0.704 5.174 4.470 0.000 0.000 0.297 63 S C -1.257 173.342 174.600 -0.001 0.000 1.143 63 S CA 0.198 58.401 58.200 0.005 0.000 1.090 63 S CB 1.167 64.370 63.200 0.004 0.000 1.019 63 S HN 0.865 nan 8.310 nan 0.000 0.482 64 A N 3.295 126.111 122.820 -0.007 0.000 3.189 64 A HA 0.534 4.854 4.320 0.000 0.000 0.213 64 A C 0.285 177.854 177.584 -0.025 0.000 1.205 64 A CA 0.169 52.199 52.037 -0.012 0.000 1.238 64 A CB -0.339 18.656 19.000 -0.008 0.000 1.268 64 A HN 0.718 nan 8.150 nan 0.000 0.785 65 S N -0.603 115.078 115.700 -0.033 0.000 2.761 65 S HA 0.164 4.634 4.470 0.000 0.000 0.273 65 S C 0.065 174.639 174.600 -0.044 0.000 1.073 65 S CA 0.121 58.290 58.200 -0.053 0.000 1.048 65 S CB 0.111 63.261 63.200 -0.084 0.000 0.955 65 S HN 0.455 nan 8.310 nan 0.000 0.500 66 E N 2.562 122.744 120.200 -0.031 0.000 2.373 66 E HA 0.250 4.600 4.350 0.000 0.000 0.267 66 E C -2.283 174.307 176.600 -0.017 0.000 1.032 66 E CA -1.730 54.656 56.400 -0.023 0.000 0.889 66 E CB -0.101 29.590 29.700 -0.015 0.000 0.984 66 E HN 0.086 nan 8.360 nan 0.000 0.425 67 P HA -0.227 nan 4.420 nan 0.000 0.014 67 P C -0.088 177.206 177.300 -0.010 0.000 0.564 67 P CA 0.786 63.882 63.100 -0.006 0.000 1.034 67 P CB -0.363 31.338 31.700 0.001 0.000 1.907 68 V N -2.888 117.014 119.914 -0.019 0.000 3.742 68 V HA 0.190 4.310 4.120 0.000 0.000 0.178 68 V C 1.623 177.700 176.094 -0.029 0.000 1.450 68 V CA 1.079 63.365 62.300 -0.022 0.000 1.165 68 V CB -0.208 31.602 31.823 -0.023 0.000 1.156 68 V HN 0.221 nan 8.190 nan 0.000 0.565 69 A N -1.061 121.738 122.820 -0.035 0.000 2.070 69 A HA 0.226 4.546 4.320 0.000 0.000 0.202 69 A C 1.733 179.294 177.584 -0.038 0.000 1.277 69 A CA 0.372 52.383 52.037 -0.043 0.000 0.872 69 A CB 0.095 19.057 19.000 -0.062 0.000 0.933 69 A HN 0.211 nan 8.150 nan 0.000 0.475 70 K N 0.326 120.705 120.400 -0.034 0.000 2.442 70 K HA 0.034 4.354 4.320 0.000 0.000 0.198 70 K C 1.257 177.847 176.600 -0.016 0.000 1.042 70 K CA 0.999 57.270 56.287 -0.027 0.000 0.958 70 K CB 0.135 32.621 32.500 -0.023 0.000 0.766 70 K HN 0.378 nan 8.250 nan 0.000 0.474 71 V N 0.119 120.024 119.914 -0.015 0.000 3.523 71 V HA -0.044 4.076 4.120 0.000 0.000 0.255 71 V C 1.687 177.773 176.094 -0.013 0.000 1.226 71 V CA 0.227 62.522 62.300 -0.009 0.000 1.092 71 V CB 0.039 31.857 31.823 -0.008 0.000 0.817 71 V HN 0.076 nan 8.190 nan 0.000 0.458 72 L N 2.402 123.612 121.223 -0.020 0.000 2.549 72 L HA -0.016 4.324 4.340 0.000 0.000 0.229 72 L C 1.452 178.312 176.870 -0.017 0.000 1.158 72 L CA 1.855 56.681 54.840 -0.022 0.000 0.842 72 L CB -0.821 41.222 42.059 -0.026 0.000 0.952 72 L HN 0.714 nan 8.230 nan 0.000 0.452 73 N N -3.665 115.025 118.700 -0.016 0.000 2.299 73 N HA 0.011 4.751 4.740 0.000 0.000 0.246 73 N C 1.172 176.679 175.510 -0.004 0.000 1.254 73 N CA 0.479 53.521 53.050 -0.013 0.000 0.879 73 N CB 0.226 38.701 38.487 -0.020 0.000 1.214 73 N HN 0.052 nan 8.380 nan 0.000 0.510 74 S N 0.156 115.857 115.700 0.002 0.000 2.496 74 S HA 0.171 4.641 4.470 0.000 0.000 0.224 74 S C 1.937 176.551 174.600 0.023 0.000 0.996 74 S CA 0.570 58.778 58.200 0.013 0.000 0.927 74 S CB -0.039 63.171 63.200 0.017 0.000 0.774 74 S HN 0.509 nan 8.310 nan 0.000 0.524 75 A N 1.522 124.354 122.820 0.020 0.000 1.897 75 A HA 0.046 4.366 4.320 0.000 0.000 0.215 75 A C 2.059 179.654 177.584 0.018 0.000 1.181 75 A CA 1.399 53.455 52.037 0.030 0.000 0.620 75 A CB -0.500 18.513 19.000 0.021 0.000 0.821 75 A HN 0.445 nan 8.150 nan 0.000 0.443 76 K N 0.415 120.818 120.400 0.004 0.000 2.147 76 K HA 0.065 4.385 4.320 0.000 0.000 0.205 76 K C 2.009 178.611 176.600 0.002 0.000 1.049 76 K CA 1.251 57.535 56.287 -0.004 0.000 0.936 76 K CB -0.598 31.895 32.500 -0.012 0.000 0.722 76 K HN 0.429 nan 8.250 nan 0.000 0.446 77 A N 0.769 123.594 122.820 0.009 0.000 2.019 77 A HA -0.180 4.140 4.320 0.000 0.000 0.219 77 A C 1.537 179.133 177.584 0.020 0.000 1.164 77 A CA 1.905 53.950 52.037 0.014 0.000 0.644 77 A CB -0.552 18.456 19.000 0.014 0.000 0.805 77 A HN 0.458 nan 8.150 nan 0.000 0.449 78 N N -0.498 118.215 118.700 0.022 0.000 2.409 78 N HA 0.209 4.949 4.740 0.000 0.000 0.174 78 N C 1.371 176.890 175.510 0.016 0.000 1.037 78 N CA 0.611 53.677 53.050 0.026 0.000 0.898 78 N CB -0.034 38.475 38.487 0.037 0.000 1.010 78 N HN 0.394 nan 8.380 nan 0.000 0.445 79 A N 0.732 123.554 122.820 0.003 0.000 2.276 79 A HA 0.136 4.456 4.320 0.000 0.000 0.212 79 A C 1.781 179.336 177.584 -0.049 0.000 1.230 79 A CA -0.029 51.991 52.037 -0.027 0.000 0.844 79 A CB -0.493 18.493 19.000 -0.025 0.000 0.860 79 A HN 0.304 nan 8.150 nan 0.000 0.486 80 L N -1.531 119.688 121.223 -0.006 0.000 1.976 80 L HA -0.064 4.276 4.340 0.000 0.000 0.209 80 L C 0.841 177.743 176.870 0.054 0.000 1.071 80 L CA 1.482 56.339 54.840 0.027 0.000 0.746 80 L CB 0.072 42.163 42.059 0.053 0.000 0.890 80 L HN 0.595 nan 8.230 nan 0.000 0.432 81 H N -0.751 118.323 119.070 0.006 0.000 5.726 81 H HA 0.112 4.668 4.556 0.000 0.000 0.782 81 H C -0.629 174.703 175.328 0.006 0.000 1.820 81 H CA 0.005 56.056 56.048 0.006 0.000 1.400 81 H CB -0.257 29.507 29.762 0.004 0.000 4.242 81 H HN 0.443 nan 8.280 nan 0.000 0.668 82 N N -0.034 118.713 118.700 0.079 0.000 2.113 82 N HA -0.006 4.734 4.740 0.000 0.000 0.236 82 N C 0.008 175.537 175.510 0.032 0.000 1.263 82 N CA -0.010 53.075 53.050 0.058 0.000 0.831 82 N CB 1.751 40.262 38.487 0.041 0.000 1.259 82 N HN 0.296 nan 8.380 nan 0.000 0.469 83 D N 0.686 121.091 120.400 0.009 0.000 2.374 83 D HA 0.253 4.893 4.640 0.000 0.000 0.239 83 D C 0.287 176.562 176.300 -0.041 0.000 0.991 83 D CA -0.298 53.702 54.000 0.001 0.000 0.960 83 D CB 1.868 42.675 40.800 0.012 0.000 1.284 83 D HN -0.190 nan 8.370 nan 0.000 0.512 84 E N 1.316 121.501 120.200 -0.025 0.000 4.395 84 E HA 0.120 4.470 4.350 0.000 0.000 0.464 84 E C 0.811 177.369 176.600 -0.071 0.000 1.522 84 E CA -0.039 56.335 56.400 -0.043 0.000 2.845 84 E CB -0.057 29.639 29.700 -0.006 0.000 1.408 84 E HN 0.507 nan 8.360 nan 0.000 0.692 85 M N -2.102 117.471 119.600 -0.046 0.000 7.319 85 M HA -0.286 4.194 4.480 0.000 0.000 0.127 85 M C 0.228 176.480 176.300 -0.080 0.000 0.480 85 M CA 1.280 56.551 55.300 -0.047 0.000 1.311 85 M CB -1.893 30.686 32.600 -0.035 0.000 0.421 85 M HN 0.561 nan 8.290 nan 0.000 0.549 86 L N -1.735 119.444 121.223 -0.073 0.000 3.146 86 L HA 0.462 4.802 4.340 0.000 0.000 0.229 86 L C 1.233 178.060 176.870 -0.071 0.000 2.007 86 L CA -0.286 54.510 54.840 -0.074 0.000 2.100 86 L CB 1.087 43.113 42.059 -0.055 0.000 2.137 86 L HN 0.894 nan 8.230 nan 0.000 0.564 87 E N -0.182 119.981 120.200 -0.063 0.000 3.596 87 E HA -0.034 4.316 4.350 0.000 0.000 0.188 87 E C -0.349 176.206 176.600 -0.074 0.000 1.232 87 E CA -0.032 56.334 56.400 -0.058 0.000 1.460 87 E CB 0.658 30.336 29.700 -0.036 0.000 1.513 87 E HN 0.544 nan 8.360 nan 0.000 0.530 88 D N 1.364 121.725 120.400 -0.065 0.000 2.801 88 D HA 0.124 4.764 4.640 0.000 0.000 0.232 88 D C 0.096 176.332 176.300 -0.107 0.000 1.128 88 D CA 0.297 54.252 54.000 -0.075 0.000 1.003 88 D CB 0.037 40.808 40.800 -0.048 0.000 1.110 88 D HN 0.089 nan 8.370 nan 0.000 0.477 89 R N 0.718 121.122 120.500 -0.161 0.000 3.960 89 R HA 0.290 4.630 4.340 0.000 0.000 0.136 89 R C -1.091 174.985 176.300 -0.372 0.000 0.728 89 R CA -0.499 55.453 56.100 -0.248 0.000 0.486 89 R CB 0.208 30.424 30.300 -0.140 0.000 1.444 89 R HN 0.055 nan 8.270 nan 0.000 0.337 90 L N 0.422 121.451 121.223 -0.323 0.000 0.588 90 L HA -0.243 4.097 4.340 0.000 0.000 0.356 90 L C -0.360 176.224 176.870 -0.477 0.000 1.005 90 L CA 1.003 55.691 54.840 -0.254 0.000 1.223 90 L CB -1.025 40.941 42.059 -0.155 0.000 0.021 90 L HN 0.817 nan 8.230 nan 0.000 0.093 91 F N -0.233 119.714 119.950 -0.005 0.000 1.975 91 F HA 0.298 4.825 4.527 0.000 0.000 0.259 91 F C 0.837 176.635 175.800 -0.003 0.000 1.011 91 F CA 0.686 58.684 58.000 -0.004 0.000 1.196 91 F CB 0.225 39.223 39.000 -0.003 0.000 1.427 91 F HN 0.218 nan 8.300 nan 0.000 0.669 92 V N 2.922 122.963 119.914 0.212 0.000 3.677 92 V HA -0.287 3.833 4.120 0.000 0.000 0.479 92 V C 0.819 176.975 176.094 0.102 0.000 0.682 92 V CA 0.051 62.418 62.300 0.112 0.000 1.977 92 V CB -1.246 30.621 31.823 0.073 0.000 2.402 92 V HN 0.432 nan 8.190 nan 0.000 0.501 93 K N 2.550 122.986 120.400 0.060 0.000 1.991 93 K HA -0.113 4.207 4.320 0.000 0.000 0.212 93 K C 1.157 177.768 176.600 0.019 0.000 1.049 93 K CA 2.284 58.580 56.287 0.016 0.000 0.932 93 K CB 0.263 32.757 32.500 -0.011 0.000 0.717 93 K HN 0.888 nan 8.250 nan 0.000 0.441 94 E N -2.050 118.166 120.200 0.027 0.000 4.380 94 E HA 0.583 4.933 4.350 0.000 0.000 0.137 94 E C -1.539 175.087 176.600 0.044 0.000 1.142 94 E CA -0.790 55.628 56.400 0.030 0.000 0.794 94 E CB 1.363 31.076 29.700 0.021 0.000 1.904 94 E HN 0.125 nan 8.360 nan 0.000 0.423 95 A N 0.286 123.143 122.820 0.062 0.000 2.583 95 A HA 0.573 4.893 4.320 0.000 0.000 0.298 95 A C -2.216 175.458 177.584 0.149 0.000 1.055 95 A CA -0.484 51.600 52.037 0.078 0.000 0.714 95 A CB 0.863 19.888 19.000 0.042 0.000 1.277 95 A HN 0.580 nan 8.150 nan 0.000 0.406 96 Y N 0.780 121.068 120.300 -0.020 0.000 2.521 96 Y HA 0.635 5.185 4.550 0.000 0.000 0.326 96 Y C -1.063 174.820 175.900 -0.028 0.000 1.176 96 Y CA -0.384 57.699 58.100 -0.029 0.000 1.079 96 Y CB 1.024 39.458 38.460 -0.042 0.000 1.341 96 Y HN 1.846 nan 8.280 nan 0.000 0.456 97 V N 0.657 120.132 119.914 -0.731 0.000 3.103 97 V HA 0.868 4.988 4.120 0.000 0.000 0.311 97 V C -1.510 174.261 176.094 -0.538 0.000 1.322 97 V CA -0.453 61.413 62.300 -0.723 0.000 1.063 97 V CB 2.208 33.874 31.823 -0.262 0.000 1.090 97 V HN 0.945 nan 8.190 nan 0.000 0.462 98 D N -1.280 118.913 120.400 -0.344 0.000 2.838 98 D HA 0.736 5.376 4.640 0.000 0.000 0.334 98 D C 0.014 176.267 176.300 -0.078 0.000 1.315 98 D CA 0.239 54.130 54.000 -0.182 0.000 0.917 98 D CB 2.005 42.681 40.800 -0.207 0.000 1.435 98 D HN 0.985 nan 8.370 nan 0.000 0.517 99 A N -0.596 122.198 122.820 -0.043 0.000 2.896 99 A HA 0.861 5.181 4.320 0.000 0.000 0.232 99 A C 0.447 178.039 177.584 0.013 0.000 1.809 99 A CA 0.740 52.774 52.037 -0.005 0.000 0.855 99 A CB 0.164 19.164 19.000 -0.000 0.000 1.773 99 A HN 0.710 nan 8.150 nan 0.000 0.644 100 G N -2.765 106.048 108.800 0.021 0.000 2.320 100 G HA2 0.472 4.432 3.960 0.000 0.000 0.296 100 G HA3 0.472 4.432 3.960 0.000 0.000 0.296 100 G C -3.350 171.571 174.900 0.035 0.000 1.306 100 G CA -0.601 44.515 45.100 0.026 0.000 0.836 100 G HN 0.527 nan 8.290 nan 0.000 0.517 101 P HA 0.254 nan 4.420 nan 0.000 0.261 101 P C 0.424 177.771 177.300 0.079 0.000 1.183 101 P CA 0.581 63.716 63.100 0.059 0.000 0.761 101 P CB 0.805 32.549 31.700 0.073 0.000 0.785 102 T N 1.000 115.589 114.554 0.058 0.000 2.708 102 T HA 0.762 5.112 4.350 0.000 0.000 0.256 102 T C -0.939 173.787 174.700 0.043 0.000 0.946 102 T CA -0.795 61.336 62.100 0.052 0.000 1.039 102 T CB 0.754 69.644 68.868 0.037 0.000 1.557 102 T HN 0.210 nan 8.240 nan 0.000 0.576 103 L N 0.399 121.640 121.223 0.031 0.000 2.737 103 L HA 0.418 4.758 4.340 0.000 0.000 0.261 103 L C -1.073 175.806 176.870 0.016 0.000 0.949 103 L CA -0.517 54.337 54.840 0.023 0.000 0.952 103 L CB 1.464 43.535 42.059 0.020 0.000 1.337 103 L HN 0.724 nan 8.230 nan 0.000 0.430 104 K N 4.732 125.140 120.400 0.014 0.000 2.437 104 K HA 0.124 4.444 4.320 0.000 0.000 0.277 104 K C 0.261 176.865 176.600 0.008 0.000 1.073 104 K CA 0.199 56.492 56.287 0.010 0.000 1.105 104 K CB 0.596 33.102 32.500 0.009 0.000 0.881 104 K HN 0.516 nan 8.250 nan 0.000 0.475 105 R N 1.911 122.415 120.500 0.006 0.000 3.372 105 R HA 0.176 4.516 4.340 0.000 0.000 0.150 105 R C 0.131 176.433 176.300 0.003 0.000 0.739 105 R CA -0.241 55.861 56.100 0.004 0.000 1.041 105 R CB -0.664 29.637 30.300 0.003 0.000 1.530 105 R HN 0.495 nan 8.270 nan 0.000 0.534 106 L N 0.464 121.689 121.223 0.004 0.000 1.697 106 L HA -0.218 4.122 4.340 0.000 0.000 0.351 106 L C 0.009 176.881 176.870 0.002 0.000 1.100 106 L CA 1.429 56.271 54.840 0.003 0.000 1.229 106 L CB -0.523 41.538 42.059 0.003 0.000 0.585 106 L HN 0.465 nan 8.230 nan 0.000 0.258 107 I N -0.275 120.296 120.570 0.002 0.000 2.623 107 I HA 0.334 4.504 4.170 0.000 0.000 0.265 107 I C -2.272 173.846 176.117 0.001 0.000 1.365 107 I CA -1.166 60.135 61.300 0.001 0.000 1.203 107 I CB 1.129 39.130 38.000 0.001 0.000 1.522 107 I HN 0.579 nan 8.210 nan 0.000 0.442 108 P HA -0.062 nan 4.420 nan 0.000 0.269 108 P C -0.176 177.124 177.300 0.001 0.000 1.153 108 P CA 0.317 63.418 63.100 0.002 0.000 0.754 108 P CB 0.555 32.256 31.700 0.001 0.000 0.758 109 R N 2.545 123.046 120.500 0.002 0.000 1.864 109 R HA 0.622 4.962 4.340 0.000 0.000 0.174 109 R C 0.670 176.971 176.300 0.001 0.000 1.773 109 R CA 1.290 57.391 56.100 0.002 0.000 1.381 109 R CB -0.417 29.884 30.300 0.002 0.000 1.066 109 R HN 0.543 nan 8.270 nan 0.000 0.482 110 A N -1.044 121.776 122.820 0.001 0.000 1.936 110 A HA 0.482 4.802 4.320 0.000 0.000 0.162 110 A C -0.761 176.824 177.584 0.001 0.000 1.462 110 A CA -0.449 51.589 52.037 0.001 0.000 2.725 110 A CB -0.229 18.771 19.000 0.001 0.000 3.017 110 A HN 0.169 nan 8.150 nan 0.000 1.262 111 R N 0.061 120.562 120.500 0.001 0.000 2.971 111 R HA 0.424 4.764 4.340 0.000 0.000 0.278 111 R C 1.180 177.481 176.300 0.002 0.000 1.022 111 R CA 1.820 57.921 56.100 0.001 0.000 1.187 111 R CB -0.831 29.470 30.300 0.001 0.000 1.126 111 R HN 2.241 nan 8.270 nan 0.000 0.510 112 G N -0.669 108.132 108.800 0.001 0.000 2.512 112 G HA2 -0.279 3.681 3.960 0.000 0.000 0.240 112 G HA3 -0.279 3.681 3.960 0.000 0.000 0.240 112 G C 0.497 175.398 174.900 0.002 0.000 1.246 112 G CA 0.128 45.229 45.100 0.002 0.000 0.919 112 G HN 0.459 nan 8.290 nan 0.000 0.577 113 S N -0.073 115.628 115.700 0.002 0.000 2.566 113 S HA 0.664 5.134 4.470 0.000 0.000 0.234 113 S C 0.714 175.315 174.600 0.002 0.000 1.075 113 S CA 1.848 60.049 58.200 0.002 0.000 0.926 113 S CB 0.506 63.707 63.200 0.002 0.000 0.811 113 S HN 2.131 nan 8.310 nan 0.000 0.518 114 A N 1.426 124.248 122.820 0.002 0.000 2.599 114 A HA 0.582 4.902 4.320 0.000 0.000 0.294 114 A C -1.623 175.963 177.584 0.002 0.000 1.055 114 A CA -0.731 51.308 52.037 0.002 0.000 0.683 114 A CB 0.806 19.807 19.000 0.002 0.000 1.278 114 A HN 0.138 nan 8.150 nan 0.000 0.412 115 N N 1.174 119.876 118.700 0.003 0.000 2.443 115 N HA 0.547 5.287 4.740 0.000 0.000 0.295 115 N C -1.353 174.159 175.510 0.003 0.000 1.076 115 N CA -0.289 52.763 53.050 0.003 0.000 0.919 115 N CB 0.958 39.447 38.487 0.003 0.000 1.176 115 N HN 0.482 nan 8.380 nan 0.000 0.487 116 I N 5.547 126.120 120.570 0.004 0.000 2.521 116 I HA 0.277 4.447 4.170 0.000 0.000 0.277 116 I C 0.430 176.550 176.117 0.005 0.000 1.054 116 I CA -0.513 60.790 61.300 0.004 0.000 1.117 116 I CB 0.583 38.585 38.000 0.004 0.000 1.217 116 I HN 0.522 nan 8.210 nan 0.000 0.469 117 I N 3.570 124.143 120.570 0.005 0.000 3.474 117 I HA 0.728 4.898 4.170 0.000 0.000 0.294 117 I C -0.570 175.552 176.117 0.007 0.000 1.185 117 I CA -0.720 60.583 61.300 0.006 0.000 1.003 117 I CB 1.928 39.931 38.000 0.005 0.000 1.327 117 I HN 0.152 nan 8.210 nan 0.000 0.541 118 K N 1.542 121.947 120.400 0.008 0.000 2.550 118 K HA 0.240 4.560 4.320 0.000 0.000 0.252 118 K C -0.368 176.239 176.600 0.011 0.000 0.943 118 K CA -0.782 55.512 56.287 0.011 0.000 0.806 118 K CB 2.131 34.637 32.500 0.011 0.000 1.289 118 K HN 0.540 nan 8.250 nan 0.000 0.435 119 K N 1.546 121.954 120.400 0.013 0.000 2.209 119 K HA -0.010 4.310 4.320 0.000 0.000 0.204 119 K C 0.021 176.631 176.600 0.018 0.000 1.048 119 K CA 1.051 57.346 56.287 0.014 0.000 0.940 119 K CB -0.065 32.444 32.500 0.015 0.000 0.729 119 K HN 0.706 nan 8.250 nan 0.000 0.451 120 R N -1.670 118.843 120.500 0.021 0.000 1.052 120 R HA -0.187 4.153 4.340 0.000 0.000 0.427 120 R C -0.987 175.332 176.300 0.032 0.000 1.365 120 R CA 1.118 57.232 56.100 0.023 0.000 1.346 120 R CB -1.116 29.194 30.300 0.016 0.000 3.713 120 R HN 0.358 nan 8.270 nan 0.000 0.503 121 T N 0.660 115.235 114.554 0.035 0.000 2.693 121 T HA 0.595 4.945 4.350 0.000 0.000 0.304 121 T C -1.171 173.551 174.700 0.037 0.000 1.471 121 T CA 0.184 62.314 62.100 0.049 0.000 0.993 121 T CB 1.777 70.694 68.868 0.081 0.000 1.554 121 T HN 0.633 nan 8.240 nan 0.000 0.496 122 S N -0.586 115.139 115.700 0.041 0.000 4.163 122 S HA 0.666 5.136 4.470 0.000 0.000 0.246 122 S C -1.795 172.841 174.600 0.061 0.000 1.069 122 S CA -0.208 58.010 58.200 0.030 0.000 1.544 122 S CB 1.027 64.234 63.200 0.012 0.000 1.166 122 S HN 0.916 nan 8.310 nan 0.000 0.747 123 H N 0.734 119.740 119.070 -0.107 0.000 3.455 123 H HA 0.239 4.795 4.556 0.000 0.000 0.351 123 H C -0.048 175.180 175.328 -0.167 0.000 1.554 123 H CA -0.303 55.657 56.048 -0.147 0.000 1.639 123 H CB 0.339 29.998 29.762 -0.172 0.000 2.324 123 H HN 0.492 nan 8.280 nan 0.000 0.399 124 I N 3.521 124.006 120.570 -0.143 0.000 2.163 124 I HA -0.138 4.032 4.170 0.000 0.000 0.243 124 I C 0.105 176.172 176.117 -0.083 0.000 1.085 124 I CA 2.361 63.601 61.300 -0.099 0.000 1.347 124 I CB -0.091 37.848 38.000 -0.101 0.000 1.044 124 I HN 0.871 nan 8.210 nan 0.000 0.408 125 T N 1.936 116.409 114.554 -0.136 0.000 0.690 125 T HA -0.163 4.187 4.350 0.000 0.000 0.758 125 T C -0.449 174.192 174.700 -0.099 0.000 0.990 125 T CA 0.856 62.898 62.100 -0.097 0.000 3.999 125 T CB -1.450 67.385 68.868 -0.055 0.000 2.259 125 T HN 0.327 nan 8.240 nan 0.000 0.391 126 I N 4.717 125.211 120.570 -0.127 0.000 2.531 126 I HA 0.566 4.736 4.170 0.000 0.000 0.283 126 I C -0.410 175.663 176.117 -0.074 0.000 1.083 126 I CA -0.724 60.531 61.300 -0.075 0.000 1.071 126 I CB 1.532 39.499 38.000 -0.054 0.000 1.210 126 I HN 0.539 nan 8.210 nan 0.000 0.450 127 I N 7.710 128.255 120.570 -0.041 0.000 2.865 127 I HA 0.625 4.795 4.170 0.000 0.000 0.302 127 I C -1.193 174.934 176.117 0.017 0.000 1.140 127 I CA -0.814 60.475 61.300 -0.018 0.000 1.021 127 I CB 2.623 40.603 38.000 -0.033 0.000 1.233 127 I HN 0.299 nan 8.210 nan 0.000 0.427 128 V N 4.282 124.215 119.914 0.032 0.000 2.670 128 V HA 0.801 4.921 4.120 0.000 0.000 0.258 128 V C -0.244 175.880 176.094 0.049 0.000 0.906 128 V CA 0.158 62.483 62.300 0.042 0.000 0.887 128 V CB -0.059 31.778 31.823 0.023 0.000 1.059 128 V HN 0.908 nan 8.190 nan 0.000 0.484 129 A N 2.179 125.036 122.820 0.061 0.000 2.446 129 A HA 0.636 4.956 4.320 0.000 0.000 0.199 129 A C 0.464 178.090 177.584 0.070 0.000 1.677 129 A CA -0.165 51.908 52.037 0.059 0.000 1.600 129 A CB 0.119 19.151 19.000 0.054 0.000 1.583 129 A HN 0.508 nan 8.150 nan 0.000 0.551 130 E N 2.365 122.597 120.200 0.053 0.000 2.395 130 E HA 0.024 4.374 4.350 0.000 0.000 0.237 130 E C -0.400 176.228 176.600 0.047 0.000 1.254 130 E CA 0.373 56.799 56.400 0.043 0.000 0.965 130 E CB -0.509 29.204 29.700 0.021 0.000 1.068 130 E HN 0.436 nan 8.360 nan 0.000 0.471 131 K N 0.318 120.772 120.400 0.091 0.000 2.140 131 K HA 0.476 4.796 4.320 0.000 0.000 0.237 131 K C 1.098 177.687 176.600 -0.019 0.000 1.045 131 K CA -0.414 55.945 56.287 0.120 0.000 0.896 131 K CB 0.305 33.014 32.500 0.349 0.000 1.122 131 K HN 0.112 nan 8.250 nan 0.000 0.503 132 G N -0.595 108.122 108.800 -0.139 0.000 2.534 132 G HA2 0.081 4.041 3.960 0.000 0.000 0.220 132 G HA3 0.081 4.041 3.960 0.000 0.000 0.220 132 G C -0.248 174.661 174.900 0.014 0.000 1.699 132 G CA -0.368 44.616 45.100 -0.193 0.000 0.769 132 G HN 0.556 nan 8.290 nan 0.000 0.632 133 N N 0.832 119.609 118.700 0.129 0.000 2.483 133 N HA 0.387 5.127 4.740 0.000 0.000 0.269 133 N C -0.397 175.281 175.510 0.280 0.000 1.209 133 N CA 0.088 53.284 53.050 0.243 0.000 0.969 133 N CB 1.844 40.533 38.487 0.336 0.000 1.173 133 N HN 0.133 nan 8.380 nan 0.000 0.475 134 K N 0.000 120.489 120.400 0.148 0.000 2.780 134 K HA 0.000 4.320 4.320 0.000 0.000 0.191 134 K CA 0.000 56.341 56.287 0.091 0.000 0.838 134 K CB 0.000 32.541 32.500 0.067 0.000 1.064 134 K HN 0.000 nan 8.250 nan 0.000 0.543