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 3o4a_1_B DATA FIRST_RESID 11 DATA SEQUENCE PVLLKSTETG QYLRINPDGT VDGTRDRSDQ HIQFQISPEG GGEVLLKSTE DATA SEQUENCE TGQYLRINPD GTVDGRDRSD QHIQFQISPE GGGEVLLKST ETGXXXQYLR DATA SEQUENCE INPDGTVDGX XXRDRSDQHI QFQISPE 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 11 P HA 0.000 nan 4.420 nan 0.000 0.216 11 P C 0.000 177.327 177.300 0.045 0.000 1.155 11 P CA 0.000 63.118 63.100 0.029 0.000 0.800 11 P CB 0.000 31.702 31.700 0.003 0.000 0.726 12 V N -1.617 118.348 119.914 0.084 0.000 3.001 12 V HA 0.792 4.912 4.120 -0.000 0.000 0.314 12 V C -0.863 175.321 176.094 0.149 0.000 1.099 12 V CA -0.890 61.465 62.300 0.092 0.000 0.989 12 V CB 1.824 33.693 31.823 0.076 0.000 1.040 12 V HN 0.454 nan 8.190 nan 0.000 0.434 13 L N 2.342 123.648 121.223 0.138 0.000 2.344 13 L HA 0.627 4.967 4.340 -0.000 0.000 0.272 13 L C -0.749 176.246 176.870 0.209 0.000 1.035 13 L CA -0.674 54.292 54.840 0.210 0.000 0.807 13 L CB 1.707 43.862 42.059 0.160 0.000 1.237 13 L HN 0.509 nan 8.230 nan 0.000 0.442 14 L N 3.032 124.393 121.223 0.230 0.000 2.318 14 L HA 0.467 4.807 4.340 -0.000 0.000 0.277 14 L C -0.378 176.694 176.870 0.336 0.000 1.008 14 L CA -0.310 54.605 54.840 0.125 0.000 0.846 14 L CB 1.437 43.326 42.059 -0.283 0.000 1.220 14 L HN 0.528 nan 8.230 nan 0.000 0.423 15 K N 2.216 122.796 120.400 0.300 0.000 2.274 15 K HA 0.345 4.665 4.320 -0.000 0.000 0.262 15 K C -0.073 176.479 176.600 -0.081 0.000 0.961 15 K CA -0.391 55.917 56.287 0.035 0.000 0.833 15 K CB 1.828 34.238 32.500 -0.150 0.000 1.102 15 K HN 0.456 nan 8.250 nan 0.000 0.436 16 S N 2.780 118.302 115.700 -0.298 0.000 2.498 16 S HA -0.024 4.446 4.470 -0.000 0.000 0.281 16 S C 1.233 175.637 174.600 -0.327 0.000 1.265 16 S CA 0.129 58.005 58.200 -0.541 0.000 1.071 16 S CB 0.572 63.521 63.200 -0.419 0.000 0.894 16 S HN 0.752 nan 8.310 nan 0.000 0.491 17 T N 2.227 116.605 114.554 -0.294 0.000 2.857 17 T HA -0.050 4.300 4.350 -0.000 0.000 0.266 17 T C 1.447 176.050 174.700 -0.160 0.000 1.048 17 T CA 1.166 63.157 62.100 -0.182 0.000 1.139 17 T CB -0.427 68.358 68.868 -0.137 0.000 0.874 17 T HN 0.668 nan 8.240 nan 0.000 0.455 18 E N 1.672 121.765 120.200 -0.178 0.000 2.208 18 E HA -0.051 4.298 4.350 -0.000 0.000 0.193 18 E C 2.096 178.645 176.600 -0.084 0.000 0.988 18 E CA 1.481 57.797 56.400 -0.140 0.000 0.828 18 E CB -0.178 29.402 29.700 -0.200 0.000 0.763 18 E HN 0.798 nan 8.360 nan 0.000 0.478 19 T N -5.252 109.249 114.554 -0.088 0.000 2.975 19 T HA 0.318 4.668 4.350 -0.000 0.000 0.257 19 T C 1.502 176.142 174.700 -0.101 0.000 1.003 19 T CA 0.383 62.447 62.100 -0.060 0.000 0.932 19 T CB 0.600 69.452 68.868 -0.027 0.000 1.087 19 T HN 0.224 nan 8.240 nan 0.000 0.512 20 G N 1.566 110.270 108.800 -0.160 0.000 2.162 20 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.260 20 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.260 20 G C -0.171 174.539 174.900 -0.317 0.000 0.976 20 G CA 0.225 45.195 45.100 -0.217 0.000 0.655 20 G HN 0.704 nan 8.290 nan 0.000 0.533 21 Q N -0.541 119.112 119.800 -0.245 0.000 2.261 21 Q HA 0.558 4.897 4.340 -0.000 0.000 0.252 21 Q C -0.429 175.430 176.000 -0.234 0.000 0.915 21 Q CA -0.536 55.157 55.803 -0.184 0.000 0.915 21 Q CB 0.827 29.535 28.738 -0.050 0.000 1.204 21 Q HN 0.461 nan 8.270 nan 0.000 0.421 22 Y N 1.029 121.382 120.300 0.088 0.000 2.299 22 Y HA 0.216 4.766 4.550 -0.000 0.000 0.326 22 Y C 0.340 176.346 175.900 0.175 0.000 1.164 22 Y CA -0.663 57.519 58.100 0.136 0.000 1.234 22 Y CB 0.645 39.182 38.460 0.129 0.000 1.219 22 Y HN 0.402 nan 8.280 nan 0.000 0.497 23 L N 4.109 125.559 121.223 0.378 0.000 2.453 23 L HA 0.271 4.611 4.340 -0.000 0.000 0.272 23 L C 0.149 177.286 176.870 0.444 0.000 1.182 23 L CA 0.165 55.210 54.840 0.342 0.000 0.858 23 L CB 0.584 42.755 42.059 0.188 0.000 1.120 23 L HN 0.615 nan 8.230 nan 0.000 0.474 24 R N 4.231 124.925 120.500 0.324 0.000 2.532 24 R HA 0.535 4.875 4.340 -0.000 0.000 0.297 24 R C -1.268 175.131 176.300 0.165 0.000 0.984 24 R CA -0.568 55.669 56.100 0.228 0.000 0.884 24 R CB 1.236 31.631 30.300 0.159 0.000 1.182 24 R HN 0.557 nan 8.270 nan 0.000 0.442 25 I N 4.490 125.103 120.570 0.072 0.000 2.312 25 I HA 0.245 4.415 4.170 -0.000 0.000 0.290 25 I C -0.142 175.934 176.117 -0.069 0.000 1.008 25 I CA -0.934 60.377 61.300 0.018 0.000 1.226 25 I CB 1.329 39.323 38.000 -0.010 0.000 1.371 25 I HN 0.530 nan 8.210 nan 0.000 0.468 26 N N 8.059 126.701 118.700 -0.097 0.000 2.513 26 N HA 0.206 4.946 4.740 -0.000 0.000 0.274 26 N C -1.772 173.617 175.510 -0.201 0.000 1.189 26 N CA -1.455 51.456 53.050 -0.232 0.000 0.975 26 N CB 0.939 39.328 38.487 -0.163 0.000 1.157 26 N HN 0.271 nan 8.380 nan 0.000 0.465 27 P HA -0.123 nan 4.420 nan 0.000 0.219 27 P C 0.488 177.739 177.300 -0.081 0.000 1.146 27 P CA 1.203 64.219 63.100 -0.141 0.000 0.808 27 P CB 0.119 31.742 31.700 -0.128 0.000 0.779 28 D N -1.839 118.513 120.400 -0.081 0.000 2.349 28 D HA 0.059 4.699 4.640 -0.000 0.000 0.224 28 D C 1.458 177.742 176.300 -0.026 0.000 1.029 28 D CA 0.682 54.655 54.000 -0.044 0.000 0.879 28 D CB -0.905 39.872 40.800 -0.039 0.000 0.906 28 D HN 0.238 nan 8.370 nan 0.000 0.528 29 G N -0.040 108.743 108.800 -0.028 0.000 2.213 29 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.236 29 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.236 29 G C 0.539 175.445 174.900 0.011 0.000 0.991 29 G CA 0.407 45.506 45.100 -0.002 0.000 0.629 29 G HN 0.794 nan 8.290 nan 0.000 0.517 30 T N -1.244 113.309 114.554 -0.001 0.000 2.868 30 T HA 0.631 4.981 4.350 -0.000 0.000 0.292 30 T C -0.020 174.696 174.700 0.027 0.000 1.028 30 T CA -0.046 62.062 62.100 0.013 0.000 1.059 30 T CB 2.559 71.429 68.868 0.004 0.000 0.991 30 T HN 0.909 nan 8.240 nan 0.000 0.531 31 V N 3.563 123.507 119.914 0.051 0.000 2.531 31 V HA 0.611 4.731 4.120 -0.000 0.000 0.301 31 V C -0.753 175.389 176.094 0.080 0.000 1.034 31 V CA -0.715 61.634 62.300 0.081 0.000 0.865 31 V CB 1.533 33.422 31.823 0.111 0.000 0.995 31 V HN 1.227 nan 8.190 nan 0.000 0.424 32 D N 2.934 123.389 120.400 0.092 0.000 2.812 32 D HA 0.625 5.264 4.640 -0.000 0.000 0.318 32 D C -0.181 176.188 176.300 0.115 0.000 1.234 32 D CA -0.432 53.619 54.000 0.086 0.000 0.989 32 D CB 1.775 42.608 40.800 0.056 0.000 1.442 32 D HN 0.673 nan 8.370 nan 0.000 0.537 33 G N -1.688 107.170 108.800 0.097 0.000 2.432 33 G HA2 0.550 4.510 3.960 -0.000 0.000 0.331 33 G HA3 0.550 4.510 3.960 -0.000 0.000 0.331 33 G C -1.111 173.853 174.900 0.107 0.000 1.170 33 G CA -0.525 44.644 45.100 0.115 0.000 0.943 33 G HN 0.535 nan 8.290 nan 0.000 0.483 34 T N -0.560 114.082 114.554 0.148 0.000 2.923 34 T HA 0.417 4.767 4.350 -0.000 0.000 0.311 34 T C 0.471 175.292 174.700 0.201 0.000 1.183 34 T CA -0.707 61.480 62.100 0.145 0.000 1.020 34 T CB 1.449 70.403 68.868 0.144 0.000 1.165 34 T HN 0.414 nan 8.240 nan 0.000 0.482 35 R N 1.482 122.074 120.500 0.153 0.000 2.359 35 R HA 0.163 4.503 4.340 -0.000 0.000 0.231 35 R C -0.327 176.106 176.300 0.222 0.000 0.913 35 R CA -0.287 55.923 56.100 0.183 0.000 1.075 35 R CB 0.177 30.527 30.300 0.083 0.000 1.087 35 R HN 0.458 nan 8.270 nan 0.000 0.515 36 D N 1.501 122.008 120.400 0.178 0.000 2.393 36 D HA 0.021 4.661 4.640 -0.000 0.000 0.232 36 D C 0.835 177.169 176.300 0.056 0.000 1.192 36 D CA -0.047 54.016 54.000 0.105 0.000 0.882 36 D CB 0.610 41.451 40.800 0.069 0.000 1.038 36 D HN -0.083 nan 8.370 nan 0.000 0.499 37 R N 2.036 122.551 120.500 0.026 0.000 2.285 37 R HA -0.008 4.332 4.340 -0.000 0.000 0.213 37 R C 0.537 176.746 176.300 -0.151 0.000 1.068 37 R CA 0.491 56.495 56.100 -0.160 0.000 1.004 37 R CB 0.320 30.570 30.300 -0.083 0.000 0.873 37 R HN 0.245 nan 8.270 nan 0.000 0.467 38 S N 0.306 115.964 115.700 -0.071 0.000 2.572 38 S HA 0.023 4.493 4.470 -0.000 0.000 0.228 38 S C -0.118 174.446 174.600 -0.060 0.000 0.963 38 S CA -0.434 57.727 58.200 -0.066 0.000 0.939 38 S CB 0.182 63.359 63.200 -0.037 0.000 0.804 38 S HN 0.278 nan 8.310 nan 0.000 0.480 39 D N 1.824 122.193 120.400 -0.051 0.000 2.455 39 D HA -0.018 4.621 4.640 -0.000 0.000 0.241 39 D C 0.596 176.852 176.300 -0.073 0.000 1.138 39 D CA 0.200 54.188 54.000 -0.019 0.000 0.877 39 D CB 0.733 41.552 40.800 0.032 0.000 1.187 39 D HN 0.070 nan 8.370 nan 0.000 0.451 40 Q N 2.275 122.011 119.800 -0.106 0.000 2.515 40 Q HA -0.094 4.245 4.340 -0.000 0.000 0.212 40 Q C 0.285 175.948 176.000 -0.561 0.000 0.970 40 Q CA 0.896 56.504 55.803 -0.325 0.000 0.941 40 Q CB -0.041 28.453 28.738 -0.407 0.000 0.998 40 Q HN 0.571 nan 8.270 nan 0.000 0.518 41 H N -1.050 117.971 119.070 -0.082 0.000 2.885 41 H HA 0.204 4.760 4.556 -0.000 0.000 0.254 41 H C 1.256 176.494 175.328 -0.150 0.000 1.185 41 H CA -0.095 55.882 56.048 -0.119 0.000 1.029 41 H CB 0.387 30.098 29.762 -0.086 0.000 1.743 41 H HN 0.159 nan 8.280 nan 0.000 0.632 42 I N -2.332 118.213 120.570 -0.042 0.000 3.956 42 I HA 0.217 4.386 4.170 -0.000 0.000 0.333 42 I C 0.004 176.118 176.117 -0.004 0.000 1.302 42 I CA -0.108 61.208 61.300 0.026 0.000 1.122 42 I CB 0.260 38.294 38.000 0.056 0.000 1.013 42 I HN -0.033 nan 8.210 nan 0.000 0.405 43 Q N 1.660 121.371 119.800 -0.149 0.000 2.286 43 Q HA 0.468 4.808 4.340 -0.000 0.000 0.257 43 Q C -1.406 174.439 176.000 -0.257 0.000 0.941 43 Q CA -0.032 55.709 55.803 -0.103 0.000 0.912 43 Q CB 1.344 30.013 28.738 -0.116 0.000 1.192 43 Q HN 0.261 nan 8.270 nan 0.000 0.410 44 F N 0.692 120.626 119.950 -0.027 0.000 2.561 44 F HA 0.320 4.847 4.527 -0.000 0.000 0.321 44 F C 0.060 175.845 175.800 -0.025 0.000 1.065 44 F CA -0.805 57.177 58.000 -0.030 0.000 0.934 44 F CB 1.924 40.903 39.000 -0.036 0.000 1.215 44 F HN 0.369 nan 8.300 nan 0.000 0.471 45 Q N 2.522 122.426 119.800 0.173 0.000 2.316 45 Q HA 0.592 4.932 4.340 -0.000 0.000 0.264 45 Q C -1.395 174.688 176.000 0.137 0.000 0.987 45 Q CA -0.554 55.318 55.803 0.115 0.000 0.852 45 Q CB 1.453 30.228 28.738 0.062 0.000 1.287 45 Q HN 0.642 nan 8.270 nan 0.000 0.448 46 I N 3.386 124.012 120.570 0.093 0.000 2.315 46 I HA 0.271 4.441 4.170 -0.000 0.000 0.291 46 I C -0.244 175.918 176.117 0.075 0.000 1.006 46 I CA -0.361 60.982 61.300 0.071 0.000 1.265 46 I CB 1.355 39.372 38.000 0.029 0.000 1.387 46 I HN 0.591 nan 8.210 nan 0.000 0.475 47 S N 6.308 122.065 115.700 0.096 0.000 2.542 47 S HA 0.687 5.157 4.470 -0.000 0.000 0.293 47 S C -2.864 171.777 174.600 0.068 0.000 1.089 47 S CA -1.832 56.419 58.200 0.085 0.000 0.961 47 S CB 1.993 65.261 63.200 0.112 0.000 1.062 47 S HN 0.192 nan 8.310 nan 0.000 0.483 48 P HA 0.392 nan 4.420 nan 0.000 0.271 48 P C -0.891 176.424 177.300 0.025 0.000 1.216 48 P CA -0.004 63.117 63.100 0.034 0.000 0.776 48 P CB 0.374 32.090 31.700 0.026 0.000 0.881 49 E N 2.476 122.685 120.200 0.015 0.000 2.207 49 E HA 0.504 4.854 4.350 -0.000 0.000 0.250 49 E C 0.598 177.193 176.600 -0.009 0.000 0.890 49 E CA -0.288 56.108 56.400 -0.006 0.000 0.749 49 E CB 0.053 29.742 29.700 -0.018 0.000 1.193 49 E HN 0.646 nan 8.360 nan 0.000 0.423 50 G N 3.212 112.006 108.800 -0.011 0.000 2.566 50 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.280 50 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.280 50 G C 0.809 175.708 174.900 -0.002 0.000 1.225 50 G CA 0.051 45.145 45.100 -0.010 0.000 0.966 50 G HN 0.967 nan 8.290 nan 0.000 0.560 51 G N -0.968 107.830 108.800 -0.003 0.000 2.656 51 G HA2 0.466 4.426 3.960 -0.000 0.000 0.211 51 G HA3 0.466 4.426 3.960 -0.000 0.000 0.211 51 G C 1.344 176.247 174.900 0.005 0.000 1.137 51 G CA 1.554 46.655 45.100 0.002 0.000 0.802 51 G HN 1.842 nan 8.290 nan 0.000 0.527 52 G N -0.555 108.247 108.800 0.004 0.000 2.945 52 G HA2 0.337 4.297 3.960 -0.000 0.000 0.225 52 G HA3 0.337 4.297 3.960 -0.000 0.000 0.225 52 G C 0.325 175.234 174.900 0.015 0.000 1.046 52 G CA -0.167 44.938 45.100 0.008 0.000 0.842 52 G HN 0.385 nan 8.290 nan 0.000 0.543 53 E N -0.237 119.971 120.200 0.013 0.000 2.243 53 E HA 0.592 4.941 4.350 -0.000 0.000 0.260 53 E C -0.704 175.921 176.600 0.042 0.000 0.985 53 E CA -0.840 55.575 56.400 0.025 0.000 0.858 53 E CB 2.808 32.510 29.700 0.002 0.000 1.210 53 E HN 0.122 nan 8.360 nan 0.000 0.411 54 V N -1.409 118.552 119.914 0.078 0.000 3.102 54 V HA 0.610 4.730 4.120 -0.000 0.000 0.312 54 V C -0.954 175.228 176.094 0.147 0.000 1.135 54 V CA -1.024 61.330 62.300 0.090 0.000 1.022 54 V CB 1.336 33.202 31.823 0.072 0.000 1.056 54 V HN 0.493 nan 8.190 nan 0.000 0.436 55 L N 2.375 123.681 121.223 0.138 0.000 2.331 55 L HA 0.627 4.966 4.340 -0.000 0.000 0.275 55 L C -0.808 176.187 176.870 0.209 0.000 1.022 55 L CA -0.694 54.271 54.840 0.208 0.000 0.812 55 L CB 1.824 43.981 42.059 0.162 0.000 1.257 55 L HN 0.528 nan 8.230 nan 0.000 0.435 56 L N 3.272 124.628 121.223 0.223 0.000 2.318 56 L HA 0.471 4.811 4.340 -0.000 0.000 0.277 56 L C -0.300 176.785 176.870 0.359 0.000 1.008 56 L CA -0.289 54.630 54.840 0.132 0.000 0.846 56 L CB 1.289 43.185 42.059 -0.271 0.000 1.220 56 L HN 0.518 nan 8.230 nan 0.000 0.423 57 K N 2.183 122.784 120.400 0.334 0.000 2.244 57 K HA 0.348 4.668 4.320 -0.000 0.000 0.260 57 K C -0.080 176.492 176.600 -0.046 0.000 0.951 57 K CA -0.417 55.922 56.287 0.087 0.000 0.826 57 K CB 1.862 34.338 32.500 -0.039 0.000 1.108 57 K HN 0.451 nan 8.250 nan 0.000 0.433 58 S N 2.868 118.411 115.700 -0.262 0.000 2.515 58 S HA -0.002 4.468 4.470 -0.000 0.000 0.285 58 S C 0.794 175.223 174.600 -0.285 0.000 1.265 58 S CA -0.117 57.805 58.200 -0.464 0.000 1.079 58 S CB 0.600 63.587 63.200 -0.357 0.000 0.877 58 S HN 0.703 nan 8.310 nan 0.000 0.493 59 T N 4.760 119.158 114.554 -0.260 0.000 2.746 59 T HA -0.063 4.287 4.350 -0.000 0.000 0.267 59 T C 1.571 176.187 174.700 -0.140 0.000 1.039 59 T CA 1.145 63.150 62.100 -0.158 0.000 1.142 59 T CB -0.173 68.618 68.868 -0.127 0.000 0.866 59 T HN 0.656 nan 8.240 nan 0.000 0.444 60 E N 0.807 120.914 120.200 -0.155 0.000 2.216 60 E HA -0.027 4.323 4.350 -0.000 0.000 0.192 60 E C 2.490 179.049 176.600 -0.068 0.000 0.988 60 E CA 1.369 57.698 56.400 -0.117 0.000 0.834 60 E CB -0.139 29.460 29.700 -0.168 0.000 0.772 60 E HN 0.724 nan 8.360 nan 0.000 0.479 61 T N -4.421 110.088 114.554 -0.075 0.000 2.959 61 T HA 0.312 4.662 4.350 -0.000 0.000 0.254 61 T C 1.508 176.147 174.700 -0.101 0.000 1.003 61 T CA 0.792 62.857 62.100 -0.057 0.000 0.950 61 T CB 0.778 69.624 68.868 -0.036 0.000 1.090 61 T HN 0.167 nan 8.240 nan 0.000 0.503 62 G N 1.459 110.164 108.800 -0.158 0.000 2.179 62 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.260 62 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.260 62 G C -0.148 174.546 174.900 -0.343 0.000 0.977 62 G CA 0.195 45.161 45.100 -0.223 0.000 0.641 62 G HN 0.710 nan 8.290 nan 0.000 0.533 63 Q N -0.524 119.122 119.800 -0.258 0.000 2.293 63 Q HA 0.552 4.892 4.340 -0.000 0.000 0.251 63 Q C -0.426 175.415 176.000 -0.265 0.000 0.930 63 Q CA -0.421 55.255 55.803 -0.211 0.000 0.893 63 Q CB 0.760 29.457 28.738 -0.068 0.000 1.215 63 Q HN 0.472 nan 8.270 nan 0.000 0.425 64 Y N 0.943 121.293 120.300 0.084 0.000 2.310 64 Y HA 0.217 4.767 4.550 -0.000 0.000 0.326 64 Y C 0.057 176.057 175.900 0.166 0.000 1.151 64 Y CA -0.923 57.256 58.100 0.131 0.000 1.195 64 Y CB 0.648 39.182 38.460 0.124 0.000 1.210 64 Y HN 0.484 nan 8.280 nan 0.000 0.483 65 L N 4.517 125.962 121.223 0.370 0.000 2.453 65 L HA 0.258 4.598 4.340 -0.000 0.000 0.272 65 L C -0.143 176.978 176.870 0.419 0.000 1.182 65 L CA 0.198 55.233 54.840 0.324 0.000 0.858 65 L CB 0.235 42.406 42.059 0.187 0.000 1.120 65 L HN 0.726 nan 8.230 nan 0.000 0.474 66 R N 5.474 126.162 120.500 0.314 0.000 2.575 66 R HA 0.569 4.909 4.340 -0.000 0.000 0.293 66 R C -1.548 174.859 176.300 0.178 0.000 0.983 66 R CA -0.608 55.633 56.100 0.236 0.000 0.887 66 R CB 1.018 31.421 30.300 0.171 0.000 1.184 66 R HN 0.706 nan 8.270 nan 0.000 0.445 67 I N 4.424 125.056 120.570 0.103 0.000 2.312 67 I HA 0.245 4.415 4.170 -0.000 0.000 0.290 67 I C -0.103 175.957 176.117 -0.095 0.000 1.008 67 I CA -0.956 60.362 61.300 0.030 0.000 1.226 67 I CB 1.364 39.376 38.000 0.020 0.000 1.371 67 I HN 0.544 nan 8.210 nan 0.000 0.468 68 N N 7.877 126.503 118.700 -0.123 0.000 2.467 68 N HA 0.177 4.917 4.740 -0.000 0.000 0.262 68 N C -1.727 173.620 175.510 -0.273 0.000 1.234 68 N CA -1.347 51.538 53.050 -0.275 0.000 0.952 68 N CB 0.887 39.281 38.487 -0.154 0.000 1.158 68 N HN 0.262 nan 8.380 nan 0.000 0.463 69 P HA -0.155 nan 4.420 nan 0.000 0.217 69 P C 0.525 177.763 177.300 -0.103 0.000 1.148 69 P CA 1.339 64.320 63.100 -0.198 0.000 0.828 69 P CB 0.099 31.701 31.700 -0.163 0.000 0.783 70 D N -1.951 118.395 120.400 -0.090 0.000 2.363 70 D HA 0.040 4.680 4.640 -0.000 0.000 0.226 70 D C 1.436 177.718 176.300 -0.031 0.000 1.020 70 D CA 0.795 54.767 54.000 -0.048 0.000 0.892 70 D CB -0.992 39.785 40.800 -0.038 0.000 0.900 70 D HN 0.254 nan 8.370 nan 0.000 0.531 71 G N -0.041 108.737 108.800 -0.036 0.000 2.195 71 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.246 71 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.246 71 G C 0.523 175.427 174.900 0.006 0.000 0.984 71 G CA 0.453 45.549 45.100 -0.007 0.000 0.633 71 G HN 0.794 nan 8.290 nan 0.000 0.525 72 T N -1.329 113.221 114.554 -0.006 0.000 2.898 72 T HA 0.611 4.961 4.350 -0.000 0.000 0.301 72 T C 0.013 174.728 174.700 0.025 0.000 1.049 72 T CA -0.062 62.044 62.100 0.011 0.000 1.095 72 T CB 2.597 71.467 68.868 0.004 0.000 0.976 72 T HN 0.881 nan 8.240 nan 0.000 0.539 73 V N 3.691 123.635 119.914 0.049 0.000 2.531 73 V HA 0.601 4.721 4.120 -0.000 0.000 0.301 73 V C -0.731 175.411 176.094 0.079 0.000 1.034 73 V CA -0.698 61.650 62.300 0.080 0.000 0.865 73 V CB 1.520 33.408 31.823 0.108 0.000 0.995 73 V HN 1.224 nan 8.190 nan 0.000 0.424 74 D N 3.023 123.478 120.400 0.091 0.000 2.752 74 D HA 0.665 5.305 4.640 -0.000 0.000 0.313 74 D C -0.046 176.321 176.300 0.112 0.000 1.225 74 D CA -0.346 53.705 54.000 0.084 0.000 0.976 74 D CB 1.710 42.544 40.800 0.057 0.000 1.443 74 D HN 0.638 nan 8.370 nan 0.000 0.515 75 G N -1.547 107.308 108.800 0.092 0.000 2.667 75 G HA2 0.583 4.543 3.960 -0.000 0.000 0.310 75 G HA3 0.583 4.543 3.960 -0.000 0.000 0.310 75 G C -0.130 174.829 174.900 0.098 0.000 1.259 75 G CA -0.878 44.285 45.100 0.105 0.000 1.019 75 G HN 0.376 nan 8.290 nan 0.000 0.496 76 R N -0.706 119.878 120.500 0.139 0.000 2.566 76 R HA 0.129 4.469 4.340 -0.000 0.000 0.388 76 R C -0.760 175.655 176.300 0.191 0.000 0.989 76 R CA -0.395 55.807 56.100 0.170 0.000 1.164 76 R CB 0.947 31.290 30.300 0.072 0.000 1.459 76 R HN 0.466 nan 8.270 nan 0.000 0.553 77 D N 1.377 121.871 120.400 0.158 0.000 2.402 77 D HA 0.029 4.669 4.640 -0.000 0.000 0.235 77 D C 1.029 177.371 176.300 0.071 0.000 1.226 77 D CA -0.086 53.973 54.000 0.099 0.000 0.918 77 D CB 0.923 41.763 40.800 0.068 0.000 1.043 77 D HN -0.117 nan 8.370 nan 0.000 0.506 78 R N 1.813 122.345 120.500 0.053 0.000 2.237 78 R HA -0.092 4.248 4.340 -0.000 0.000 0.219 78 R C 1.703 177.953 176.300 -0.084 0.000 1.080 78 R CA 1.431 57.495 56.100 -0.059 0.000 0.995 78 R CB -0.004 30.290 30.300 -0.012 0.000 0.875 78 R HN 0.384 nan 8.270 nan 0.000 0.462 79 S N -1.031 114.646 115.700 -0.039 0.000 2.562 79 S HA -0.015 4.455 4.470 -0.000 0.000 0.221 79 S C 0.531 175.094 174.600 -0.062 0.000 0.975 79 S CA -0.186 57.986 58.200 -0.048 0.000 0.918 79 S CB -0.136 63.049 63.200 -0.026 0.000 0.772 79 S HN 0.250 nan 8.310 nan 0.000 0.531 80 D N 1.555 121.926 120.400 -0.049 0.000 2.455 80 D HA 0.014 4.654 4.640 -0.000 0.000 0.241 80 D C 0.420 176.648 176.300 -0.121 0.000 1.138 80 D CA 0.174 54.147 54.000 -0.045 0.000 0.877 80 D CB 0.749 41.562 40.800 0.022 0.000 1.187 80 D HN 0.195 nan 8.370 nan 0.000 0.451 81 Q N 1.923 121.587 119.800 -0.225 0.000 2.403 81 Q HA -0.028 4.311 4.340 -0.000 0.000 0.203 81 Q C 0.445 176.193 176.000 -0.421 0.000 0.932 81 Q CA 0.573 56.169 55.803 -0.345 0.000 0.945 81 Q CB 0.275 28.757 28.738 -0.426 0.000 1.045 81 Q HN 0.567 nan 8.270 nan 0.000 0.511 82 H N -0.149 118.862 119.070 -0.098 0.000 2.505 82 H HA 0.192 4.748 4.556 -0.000 0.000 0.286 82 H C 1.486 176.717 175.328 -0.162 0.000 1.072 82 H CA 0.053 56.021 56.048 -0.134 0.000 1.141 82 H CB 0.517 30.229 29.762 -0.083 0.000 1.550 82 H HN 0.269 nan 8.280 nan 0.000 0.547 83 I N -1.897 118.639 120.570 -0.056 0.000 4.018 83 I HA 0.222 4.392 4.170 -0.000 0.000 0.337 83 I C -0.388 175.714 176.117 -0.025 0.000 1.327 83 I CA -0.307 61.006 61.300 0.022 0.000 1.100 83 I CB 0.369 38.397 38.000 0.045 0.000 1.025 83 I HN -0.214 nan 8.210 nan 0.000 0.396 84 Q N 1.574 121.254 119.800 -0.201 0.000 2.256 84 Q HA 0.587 4.927 4.340 -0.000 0.000 0.254 84 Q C -1.343 174.459 176.000 -0.330 0.000 0.916 84 Q CA 0.255 55.972 55.803 -0.144 0.000 0.932 84 Q CB 1.448 30.106 28.738 -0.134 0.000 1.207 84 Q HN 0.272 nan 8.270 nan 0.000 0.426 85 F N 0.376 120.305 119.950 -0.034 0.000 2.561 85 F HA 0.428 4.955 4.527 -0.000 0.000 0.321 85 F C 0.136 175.916 175.800 -0.033 0.000 1.065 85 F CA -0.908 57.069 58.000 -0.039 0.000 0.934 85 F CB 1.891 40.862 39.000 -0.048 0.000 1.215 85 F HN 0.286 nan 8.300 nan 0.000 0.471 86 Q N 2.309 122.198 119.800 0.147 0.000 2.312 86 Q HA 0.569 4.909 4.340 -0.000 0.000 0.263 86 Q C -1.061 175.012 176.000 0.123 0.000 0.995 86 Q CA -0.659 55.205 55.803 0.101 0.000 0.853 86 Q CB 2.681 31.450 28.738 0.052 0.000 1.300 86 Q HN 0.507 nan 8.270 nan 0.000 0.448 87 I N 2.365 122.986 120.570 0.085 0.000 2.304 87 I HA 0.191 4.360 4.170 -0.000 0.000 0.291 87 I C -0.110 176.051 176.117 0.072 0.000 1.018 87 I CA -0.331 61.009 61.300 0.066 0.000 1.260 87 I CB 1.083 39.098 38.000 0.026 0.000 1.390 87 I HN 0.524 nan 8.210 nan 0.000 0.475 88 S N 6.613 122.370 115.700 0.096 0.000 2.478 88 S HA 0.592 5.062 4.470 -0.000 0.000 0.312 88 S C -2.671 171.970 174.600 0.068 0.000 1.094 88 S CA -1.805 56.447 58.200 0.087 0.000 1.081 88 S CB 1.607 64.879 63.200 0.119 0.000 1.007 88 S HN 0.215 nan 8.310 nan 0.000 0.475 89 P HA 0.218 nan 4.420 nan 0.000 0.267 89 P C 0.147 177.464 177.300 0.028 0.000 1.200 89 P CA 0.003 63.124 63.100 0.035 0.000 0.772 89 P CB 0.396 32.112 31.700 0.027 0.000 0.855 90 E N 1.050 121.262 120.200 0.019 0.000 2.676 90 E HA 0.213 4.563 4.350 -0.000 0.000 0.222 90 E C 0.498 177.097 176.600 -0.002 0.000 0.968 90 E CA -0.030 56.373 56.400 0.004 0.000 1.090 90 E CB 0.252 29.949 29.700 -0.005 0.000 1.066 90 E HN 0.721 nan 8.360 nan 0.000 0.496 91 G N 0.477 109.280 108.800 0.004 0.000 3.177 91 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.682 91 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.682 91 G C 0.687 175.585 174.900 -0.003 0.000 1.002 91 G CA 0.295 45.395 45.100 0.001 0.000 0.910 91 G HN 0.635 nan 8.290 nan 0.000 0.538 92 G N 0.258 109.058 108.800 -0.000 0.000 2.138 92 G HA2 0.446 4.406 3.960 -0.000 0.000 0.193 92 G HA3 0.446 4.406 3.960 -0.000 0.000 0.193 92 G C 1.854 176.755 174.900 0.002 0.000 0.998 92 G CA 0.784 45.883 45.100 -0.003 0.000 0.668 92 G HN 3.146 nan 8.290 nan 0.000 0.516 93 G N -1.098 107.707 108.800 0.008 0.000 2.148 93 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.254 93 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.254 93 G C 0.018 174.931 174.900 0.022 0.000 0.981 93 G CA 1.101 46.210 45.100 0.015 0.000 0.670 93 G HN 1.036 nan 8.290 nan 0.000 0.528 94 E N -0.731 119.480 120.200 0.019 0.000 2.221 94 E HA 0.683 5.033 4.350 -0.000 0.000 0.268 94 E C 0.152 176.778 176.600 0.044 0.000 0.933 94 E CA -0.534 55.884 56.400 0.030 0.000 0.809 94 E CB 2.746 32.449 29.700 0.005 0.000 1.190 94 E HN 0.766 nan 8.360 nan 0.000 0.406 95 V N -0.839 119.124 119.914 0.081 0.000 3.078 95 V HA 0.605 4.725 4.120 -0.000 0.000 0.311 95 V C -0.870 175.311 176.094 0.144 0.000 1.138 95 V CA -1.071 61.282 62.300 0.089 0.000 1.007 95 V CB 1.386 33.251 31.823 0.070 0.000 1.045 95 V HN 0.525 nan 8.190 nan 0.000 0.432 96 L N 2.335 123.640 121.223 0.137 0.000 2.334 96 L HA 0.633 4.973 4.340 -0.000 0.000 0.272 96 L C -0.797 176.199 176.870 0.210 0.000 1.020 96 L CA -0.696 54.270 54.840 0.211 0.000 0.812 96 L CB 1.765 43.926 42.059 0.170 0.000 1.264 96 L HN 0.527 nan 8.230 nan 0.000 0.439 97 L N 3.128 124.485 121.223 0.223 0.000 2.324 97 L HA 0.464 4.804 4.340 -0.000 0.000 0.274 97 L C -0.315 176.753 176.870 0.330 0.000 1.012 97 L CA -0.286 54.626 54.840 0.120 0.000 0.859 97 L CB 1.270 43.158 42.059 -0.284 0.000 1.224 97 L HN 0.512 nan 8.230 nan 0.000 0.429 98 K N 1.954 122.528 120.400 0.290 0.000 2.235 98 K HA 0.356 4.676 4.320 -0.000 0.000 0.266 98 K C -0.289 176.279 176.600 -0.054 0.000 0.980 98 K CA -0.349 55.953 56.287 0.025 0.000 0.849 98 K CB 1.823 34.214 32.500 -0.181 0.000 1.098 98 K HN 0.402 nan 8.250 nan 0.000 0.445 99 S N 2.151 117.695 115.700 -0.259 0.000 2.488 99 S HA -0.011 4.459 4.470 -0.000 0.000 0.278 99 S C 1.409 175.816 174.600 -0.322 0.000 1.259 99 S CA -0.274 57.595 58.200 -0.551 0.000 1.061 99 S CB 0.598 63.508 63.200 -0.482 0.000 0.910 99 S HN 0.757 nan 8.310 nan 0.000 0.491 100 T N 2.212 116.594 114.554 -0.287 0.000 2.867 100 T HA -0.090 4.259 4.350 -0.000 0.000 0.268 100 T C 1.473 176.087 174.700 -0.143 0.000 1.057 100 T CA 1.195 63.191 62.100 -0.175 0.000 1.136 100 T CB -0.326 68.461 68.868 -0.135 0.000 0.874 100 T HN 0.620 nan 8.240 nan 0.000 0.466 101 E N 1.885 121.997 120.200 -0.146 0.000 2.106 101 E HA -0.081 4.269 4.350 -0.000 0.000 0.192 101 E C 2.062 178.643 176.600 -0.032 0.000 0.984 101 E CA 1.707 58.054 56.400 -0.088 0.000 0.806 101 E CB -0.270 29.367 29.700 -0.105 0.000 0.750 101 E HN 0.805 nan 8.360 nan 0.000 0.458 102 T N -3.748 110.778 114.554 -0.046 0.000 3.040 102 T HA 0.475 4.825 4.350 -0.000 0.000 0.266 102 T C 0.882 175.528 174.700 -0.090 0.000 1.005 102 T CA 0.115 62.189 62.100 -0.043 0.000 0.906 102 T CB 0.291 69.138 68.868 -0.036 0.000 1.082 102 T HN 0.330 nan 8.240 nan 0.000 0.531 108 Y N 0.808 121.162 120.300 0.090 0.000 2.308 108 Y HA 0.390 4.940 4.550 -0.000 0.000 0.329 108 Y C 0.251 176.252 175.900 0.169 0.000 1.111 108 Y CA -0.781 57.400 58.100 0.136 0.000 1.179 108 Y CB 0.707 39.243 38.460 0.127 0.000 1.201 108 Y HN 0.505 nan 8.280 nan 0.000 0.483 109 L N 4.544 125.981 121.223 0.355 0.000 2.453 109 L HA 0.216 4.556 4.340 -0.000 0.000 0.272 109 L C -0.101 177.020 176.870 0.418 0.000 1.182 109 L CA 0.287 55.312 54.840 0.309 0.000 0.858 109 L CB 0.161 42.302 42.059 0.137 0.000 1.120 109 L HN 0.726 nan 8.230 nan 0.000 0.474 110 R N 5.458 126.146 120.500 0.313 0.000 2.575 110 R HA 0.610 4.950 4.340 -0.000 0.000 0.293 110 R C -1.538 174.871 176.300 0.181 0.000 0.983 110 R CA -0.606 55.636 56.100 0.237 0.000 0.887 110 R CB 1.035 31.433 30.300 0.163 0.000 1.184 110 R HN 0.710 nan 8.270 nan 0.000 0.445 111 I N 4.227 124.860 120.570 0.105 0.000 2.339 111 I HA 0.288 4.458 4.170 -0.000 0.000 0.290 111 I C -0.224 175.859 176.117 -0.056 0.000 0.994 111 I CA -1.054 60.272 61.300 0.043 0.000 1.191 111 I CB 1.554 39.572 38.000 0.030 0.000 1.343 111 I HN 0.545 nan 8.210 nan 0.000 0.458 112 N N 7.608 126.249 118.700 -0.099 0.000 2.483 112 N HA 0.230 4.970 4.740 -0.000 0.000 0.269 112 N C -1.807 173.595 175.510 -0.180 0.000 1.209 112 N CA -1.473 51.432 53.050 -0.242 0.000 0.969 112 N CB 0.990 39.373 38.487 -0.174 0.000 1.173 112 N HN 0.273 nan 8.380 nan 0.000 0.475 113 P HA -0.121 nan 4.420 nan 0.000 0.219 113 P C 0.456 177.721 177.300 -0.059 0.000 1.146 113 P CA 1.199 64.239 63.100 -0.100 0.000 0.808 113 P CB 0.109 31.762 31.700 -0.078 0.000 0.779 114 D N -1.796 118.566 120.400 -0.063 0.000 2.349 114 D HA 0.062 4.702 4.640 -0.000 0.000 0.224 114 D C 1.444 177.733 176.300 -0.017 0.000 1.029 114 D CA 0.645 54.626 54.000 -0.033 0.000 0.879 114 D CB -0.973 39.808 40.800 -0.031 0.000 0.906 114 D HN 0.232 nan 8.370 nan 0.000 0.528 115 G N 0.006 108.795 108.800 -0.018 0.000 2.195 115 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.246 115 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.246 115 G C 0.530 175.441 174.900 0.017 0.000 0.984 115 G CA 0.471 45.575 45.100 0.007 0.000 0.633 115 G HN 0.781 nan 8.290 nan 0.000 0.525 116 T N -1.466 113.089 114.554 0.003 0.000 2.868 116 T HA 0.635 4.985 4.350 -0.000 0.000 0.292 116 T C -0.018 174.700 174.700 0.029 0.000 1.028 116 T CA -0.080 62.029 62.100 0.015 0.000 1.059 116 T CB 2.646 71.516 68.868 0.004 0.000 0.991 116 T HN 0.904 nan 8.240 nan 0.000 0.531 117 V N 3.243 123.187 119.914 0.051 0.000 2.577 117 V HA 0.620 4.740 4.120 -0.000 0.000 0.303 117 V C -0.897 175.244 176.094 0.077 0.000 1.042 117 V CA -0.725 61.623 62.300 0.081 0.000 0.872 117 V CB 1.615 33.505 31.823 0.111 0.000 0.998 117 V HN 1.241 nan 8.190 nan 0.000 0.423 118 D N 2.863 123.316 120.400 0.088 0.000 2.759 118 D HA 0.669 5.309 4.640 -0.000 0.000 0.321 118 D C -0.042 176.322 176.300 0.107 0.000 1.267 118 D CA -0.273 53.775 54.000 0.080 0.000 0.933 118 D CB 1.602 42.433 40.800 0.051 0.000 1.431 118 D HN 0.659 nan 8.370 nan 0.000 0.504 124 D N 1.973 122.482 120.400 0.182 0.000 2.402 124 D HA 0.075 4.715 4.640 -0.000 0.000 0.235 124 D C 0.956 177.281 176.300 0.042 0.000 1.226 124 D CA 0.112 54.175 54.000 0.104 0.000 0.918 124 D CB 0.700 41.541 40.800 0.068 0.000 1.043 124 D HN 0.045 nan 8.370 nan 0.000 0.506 125 R N 1.856 122.355 120.500 -0.002 0.000 2.241 125 R HA -0.109 4.231 4.340 -0.000 0.000 0.224 125 R C 1.561 177.751 176.300 -0.184 0.000 1.101 125 R CA 1.219 57.175 56.100 -0.240 0.000 0.995 125 R CB 0.178 30.387 30.300 -0.152 0.000 0.870 125 R HN 0.414 nan 8.270 nan 0.000 0.463 126 S N -0.654 114.995 115.700 -0.085 0.000 2.548 126 S HA -0.031 4.439 4.470 -0.000 0.000 0.215 126 S C 0.434 174.991 174.600 -0.073 0.000 0.976 126 S CA -0.364 57.792 58.200 -0.074 0.000 0.908 126 S CB 0.100 63.275 63.200 -0.041 0.000 0.781 126 S HN 0.174 nan 8.310 nan 0.000 0.519 127 D N 1.854 122.220 120.400 -0.058 0.000 2.450 127 D HA 0.018 4.658 4.640 -0.000 0.000 0.247 127 D C 0.711 176.950 176.300 -0.101 0.000 1.162 127 D CA 0.313 54.294 54.000 -0.033 0.000 0.879 127 D CB 0.802 41.625 40.800 0.038 0.000 1.163 127 D HN 0.395 nan 8.370 nan 0.000 0.472 128 Q N 1.968 121.652 119.800 -0.194 0.000 2.369 128 Q HA -0.144 4.196 4.340 -0.000 0.000 0.206 128 Q C 0.760 176.553 176.000 -0.345 0.000 0.963 128 Q CA 0.900 56.521 55.803 -0.304 0.000 0.894 128 Q CB 0.104 28.603 28.738 -0.397 0.000 0.965 128 Q HN 0.625 nan 8.270 nan 0.000 0.475 129 H N -0.696 118.319 119.070 -0.091 0.000 2.533 129 H HA 0.062 4.618 4.556 -0.000 0.000 0.271 129 H C 1.424 176.663 175.328 -0.149 0.000 1.000 129 H CA 0.318 56.292 56.048 -0.123 0.000 1.149 129 H CB 0.094 29.810 29.762 -0.076 0.000 1.375 129 H HN 0.325 nan 8.280 nan 0.000 0.582 130 I N -2.320 118.230 120.570 -0.033 0.000 3.956 130 I HA 0.189 4.359 4.170 -0.000 0.000 0.333 130 I C -0.256 175.873 176.117 0.021 0.000 1.302 130 I CA -0.285 61.047 61.300 0.053 0.000 1.122 130 I CB 0.349 38.398 38.000 0.083 0.000 1.013 130 I HN -0.105 nan 8.210 nan 0.000 0.405 131 Q N 1.630 121.339 119.800 -0.151 0.000 2.286 131 Q HA 0.544 4.884 4.340 -0.000 0.000 0.257 131 Q C -1.347 174.490 176.000 -0.271 0.000 0.941 131 Q CA 0.466 56.205 55.803 -0.107 0.000 0.912 131 Q CB 1.204 29.869 28.738 -0.123 0.000 1.192 131 Q HN 0.310 nan 8.270 nan 0.000 0.410 132 F N 0.474 120.403 119.950 -0.035 0.000 2.577 132 F HA 0.423 4.950 4.527 -0.000 0.000 0.318 132 F C 0.018 175.797 175.800 -0.035 0.000 1.065 132 F CA -0.886 57.090 58.000 -0.041 0.000 0.929 132 F CB 1.927 40.897 39.000 -0.050 0.000 1.237 132 F HN 0.292 nan 8.300 nan 0.000 0.468 133 Q N 2.367 122.260 119.800 0.155 0.000 2.316 133 Q HA 0.573 4.913 4.340 -0.000 0.000 0.264 133 Q C -1.099 174.974 176.000 0.122 0.000 0.987 133 Q CA -0.576 55.288 55.803 0.101 0.000 0.852 133 Q CB 2.593 31.361 28.738 0.051 0.000 1.287 133 Q HN 0.485 nan 8.270 nan 0.000 0.448 134 I N 2.371 122.991 120.570 0.083 0.000 2.315 134 I HA 0.255 4.425 4.170 -0.000 0.000 0.291 134 I C -0.149 176.010 176.117 0.071 0.000 1.006 134 I CA -0.334 61.005 61.300 0.064 0.000 1.265 134 I CB 1.052 39.067 38.000 0.025 0.000 1.387 134 I HN 0.536 nan 8.210 nan 0.000 0.475 135 S N 6.369 122.125 115.700 0.092 0.000 2.532 135 S HA 0.620 5.090 4.470 -0.000 0.000 0.299 135 S C -2.822 171.819 174.600 0.068 0.000 1.105 135 S CA -1.825 56.425 58.200 0.083 0.000 1.018 135 S CB 1.926 65.192 63.200 0.109 0.000 1.021 135 S HN 0.200 nan 8.310 nan 0.000 0.483 136 P HA 0.235 nan 4.420 nan 0.000 0.267 136 P C -0.211 177.106 177.300 0.028 0.000 1.205 136 P CA 0.055 63.176 63.100 0.035 0.000 0.765 136 P CB 0.396 32.112 31.700 0.027 0.000 0.828 137 E N 0.000 120.210 120.200 0.017 0.000 2.725 137 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 137 E CA 0.000 56.397 56.400 -0.004 0.000 0.976 137 E CB 0.000 29.686 29.700 -0.024 0.000 0.812 137 E HN 0.000 nan 8.360 nan 0.000 0.440