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_D 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 0.000 177.330 177.300 0.050 0.000 1.155 11 P CA 0.000 63.119 63.100 0.032 0.000 0.800 11 P CB 0.000 31.705 31.700 0.008 0.000 0.726 12 V N -1.856 118.112 119.914 0.090 0.000 3.046 12 V HA 0.811 4.931 4.120 0.000 0.000 0.316 12 V C -0.878 175.308 176.094 0.155 0.000 1.104 12 V CA -0.881 61.478 62.300 0.098 0.000 1.006 12 V CB 1.751 33.622 31.823 0.080 0.000 1.058 12 V HN 0.451 nan 8.190 nan 0.000 0.440 13 L N 2.138 123.448 121.223 0.146 0.000 2.331 13 L HA 0.626 4.966 4.340 0.000 0.000 0.275 13 L C -0.801 176.196 176.870 0.213 0.000 1.022 13 L CA -0.661 54.311 54.840 0.221 0.000 0.812 13 L CB 1.795 43.967 42.059 0.188 0.000 1.257 13 L HN 0.507 nan 8.230 nan 0.000 0.435 14 L N 3.157 124.516 121.223 0.227 0.000 2.318 14 L HA 0.475 4.815 4.340 0.000 0.000 0.277 14 L C -0.337 176.732 176.870 0.332 0.000 1.008 14 L CA -0.295 54.624 54.840 0.131 0.000 0.846 14 L CB 1.369 43.269 42.059 -0.265 0.000 1.220 14 L HN 0.521 nan 8.230 nan 0.000 0.423 15 K N 2.204 122.777 120.400 0.289 0.000 2.274 15 K HA 0.340 4.660 4.320 0.000 0.000 0.262 15 K C -0.135 176.410 176.600 -0.092 0.000 0.961 15 K CA -0.374 55.919 56.287 0.011 0.000 0.833 15 K CB 1.842 34.248 32.500 -0.157 0.000 1.102 15 K HN 0.466 nan 8.250 nan 0.000 0.436 16 S N 2.643 118.162 115.700 -0.302 0.000 2.498 16 S HA -0.018 4.452 4.470 0.000 0.000 0.281 16 S C 1.267 175.664 174.600 -0.337 0.000 1.265 16 S CA 0.019 57.886 58.200 -0.556 0.000 1.071 16 S CB 0.632 63.565 63.200 -0.445 0.000 0.894 16 S HN 0.740 nan 8.310 nan 0.000 0.491 17 T N 2.110 116.479 114.554 -0.307 0.000 2.951 17 T HA -0.055 4.295 4.350 0.000 0.000 0.268 17 T C 1.432 176.027 174.700 -0.176 0.000 1.073 17 T CA 1.154 63.137 62.100 -0.195 0.000 1.134 17 T CB -0.357 68.421 68.868 -0.151 0.000 0.884 17 T HN 0.672 nan 8.240 nan 0.000 0.479 18 E N 1.967 122.044 120.200 -0.205 0.000 2.107 18 E HA -0.078 4.272 4.350 0.000 0.000 0.191 18 E C 2.102 178.647 176.600 -0.092 0.000 0.982 18 E CA 1.730 58.023 56.400 -0.178 0.000 0.809 18 E CB -0.247 29.268 29.700 -0.309 0.000 0.756 18 E HN 0.784 nan 8.360 nan 0.000 0.459 19 T N -4.941 109.567 114.554 -0.077 0.000 3.003 19 T HA 0.339 4.689 4.350 0.000 0.000 0.261 19 T C 1.400 176.043 174.700 -0.095 0.000 1.003 19 T CA 0.274 62.347 62.100 -0.045 0.000 0.917 19 T CB 0.603 69.471 68.868 -0.000 0.000 1.084 19 T HN 0.262 nan 8.240 nan 0.000 0.522 20 G N 1.690 110.394 108.800 -0.160 0.000 2.168 20 G HA2 -0.267 3.693 3.960 0.000 0.000 0.257 20 G HA3 -0.267 3.693 3.960 0.000 0.000 0.257 20 G C -0.192 174.504 174.900 -0.341 0.000 0.997 20 G CA 0.235 45.195 45.100 -0.232 0.000 0.708 20 G HN 0.690 nan 8.290 nan 0.000 0.520 21 Q N -0.849 118.797 119.800 -0.256 0.000 2.259 21 Q HA 0.572 4.912 4.340 0.000 0.000 0.249 21 Q C -0.483 175.370 176.000 -0.245 0.000 0.914 21 Q CA -0.530 55.160 55.803 -0.190 0.000 0.904 21 Q CB 0.889 29.599 28.738 -0.047 0.000 1.213 21 Q HN 0.448 nan 8.270 nan 0.000 0.428 22 Y N 0.942 121.297 120.300 0.092 0.000 2.323 22 Y HA 0.259 4.809 4.550 -0.000 0.000 0.331 22 Y C 0.194 176.198 175.900 0.174 0.000 1.092 22 Y CA -0.713 57.468 58.100 0.137 0.000 1.150 22 Y CB 0.783 39.318 38.460 0.126 0.000 1.200 22 Y HN 0.405 nan 8.280 nan 0.000 0.472 23 L N 4.294 125.737 121.223 0.366 0.000 2.453 23 L HA 0.266 4.606 4.340 0.000 0.000 0.272 23 L C 0.134 177.267 176.870 0.439 0.000 1.182 23 L CA 0.227 55.262 54.840 0.326 0.000 0.858 23 L CB 0.548 42.703 42.059 0.161 0.000 1.120 23 L HN 0.611 nan 8.230 nan 0.000 0.474 24 R N 4.200 124.896 120.500 0.327 0.000 2.532 24 R HA 0.549 4.889 4.340 0.000 0.000 0.297 24 R C -1.265 175.144 176.300 0.183 0.000 0.984 24 R CA -0.583 55.663 56.100 0.243 0.000 0.884 24 R CB 1.251 31.659 30.300 0.179 0.000 1.182 24 R HN 0.552 nan 8.270 nan 0.000 0.442 25 I N 4.392 125.015 120.570 0.088 0.000 2.312 25 I HA 0.250 4.420 4.170 0.000 0.000 0.290 25 I C -0.110 175.943 176.117 -0.107 0.000 1.008 25 I CA -0.937 60.370 61.300 0.012 0.000 1.226 25 I CB 1.328 39.322 38.000 -0.010 0.000 1.371 25 I HN 0.525 nan 8.210 nan 0.000 0.468 26 N N 7.953 126.578 118.700 -0.126 0.000 2.483 26 N HA 0.208 4.948 4.740 0.000 0.000 0.269 26 N C -1.793 173.553 175.510 -0.273 0.000 1.209 26 N CA -1.462 51.421 53.050 -0.279 0.000 0.969 26 N CB 0.913 39.308 38.487 -0.153 0.000 1.173 26 N HN 0.273 nan 8.380 nan 0.000 0.475 27 P HA -0.117 nan 4.420 nan 0.000 0.221 27 P C 0.466 177.699 177.300 -0.113 0.000 1.145 27 P CA 1.173 64.147 63.100 -0.210 0.000 0.795 27 P CB 0.115 31.704 31.700 -0.185 0.000 0.775 28 D N -1.869 118.472 120.400 -0.098 0.000 2.349 28 D HA 0.063 4.703 4.640 0.000 0.000 0.224 28 D C 1.479 177.759 176.300 -0.034 0.000 1.029 28 D CA 0.673 54.642 54.000 -0.052 0.000 0.879 28 D CB -0.897 39.879 40.800 -0.039 0.000 0.906 28 D HN 0.230 nan 8.370 nan 0.000 0.528 29 G N -0.014 108.762 108.800 -0.040 0.000 2.217 29 G HA2 -0.277 3.683 3.960 0.000 0.000 0.246 29 G HA3 -0.277 3.683 3.960 0.000 0.000 0.246 29 G C 0.555 175.458 174.900 0.005 0.000 0.990 29 G CA 0.436 45.530 45.100 -0.011 0.000 0.627 29 G HN 0.801 nan 8.290 nan 0.000 0.522 30 T N -1.207 113.345 114.554 -0.004 0.000 2.868 30 T HA 0.618 4.968 4.350 0.000 0.000 0.292 30 T C 0.006 174.723 174.700 0.027 0.000 1.028 30 T CA -0.002 62.106 62.100 0.013 0.000 1.059 30 T CB 2.513 71.386 68.868 0.008 0.000 0.991 30 T HN 0.917 nan 8.240 nan 0.000 0.531 31 V N 3.598 123.543 119.914 0.052 0.000 2.588 31 V HA 0.614 4.734 4.120 0.000 0.000 0.304 31 V C -0.705 175.439 176.094 0.082 0.000 1.042 31 V CA -0.716 61.634 62.300 0.082 0.000 0.877 31 V CB 1.537 33.426 31.823 0.109 0.000 0.996 31 V HN 1.228 nan 8.190 nan 0.000 0.425 32 D N 2.910 123.368 120.400 0.096 0.000 2.812 32 D HA 0.626 5.266 4.640 0.000 0.000 0.318 32 D C -0.205 176.166 176.300 0.119 0.000 1.234 32 D CA -0.443 53.611 54.000 0.090 0.000 0.989 32 D CB 1.819 42.658 40.800 0.064 0.000 1.442 32 D HN 0.676 nan 8.370 nan 0.000 0.537 33 G N -1.656 107.205 108.800 0.101 0.000 2.453 33 G HA2 0.551 4.511 3.960 0.000 0.000 0.323 33 G HA3 0.551 4.511 3.960 0.000 0.000 0.323 33 G C -1.114 173.853 174.900 0.111 0.000 1.198 33 G CA -0.519 44.651 45.100 0.118 0.000 0.959 33 G HN 0.530 nan 8.290 nan 0.000 0.482 34 T N -0.461 114.183 114.554 0.151 0.000 2.894 34 T HA 0.415 4.765 4.350 0.000 0.000 0.309 34 T C 0.561 175.382 174.700 0.202 0.000 1.208 34 T CA -0.672 61.517 62.100 0.147 0.000 1.016 34 T CB 1.603 70.558 68.868 0.146 0.000 1.192 34 T HN 0.406 nan 8.240 nan 0.000 0.491 35 R N 1.116 121.709 120.500 0.156 0.000 2.334 35 R HA 0.152 4.492 4.340 0.000 0.000 0.216 35 R C -0.222 176.207 176.300 0.215 0.000 0.905 35 R CA -0.182 56.034 56.100 0.194 0.000 1.064 35 R CB 0.223 30.580 30.300 0.095 0.000 1.046 35 R HN 0.461 nan 8.270 nan 0.000 0.508 36 D N 1.349 121.842 120.400 0.156 0.000 2.402 36 D HA -0.005 4.635 4.640 0.000 0.000 0.235 36 D C 0.720 177.041 176.300 0.035 0.000 1.226 36 D CA 0.078 54.129 54.000 0.084 0.000 0.918 36 D CB 0.488 41.321 40.800 0.055 0.000 1.043 36 D HN -0.058 nan 8.370 nan 0.000 0.506 37 R N 1.826 122.325 120.500 -0.001 0.000 2.316 37 R HA 0.010 4.350 4.340 0.000 0.000 0.202 37 R C 0.894 177.112 176.300 -0.136 0.000 1.029 37 R CA 0.391 56.391 56.100 -0.168 0.000 1.018 37 R CB 0.315 30.519 30.300 -0.160 0.000 0.888 37 R HN 0.214 nan 8.270 nan 0.000 0.471 38 S N 0.128 115.784 115.700 -0.073 0.000 2.593 38 S HA -0.015 4.455 4.470 0.000 0.000 0.217 38 S C 0.134 174.682 174.600 -0.087 0.000 0.966 38 S CA -0.228 57.929 58.200 -0.073 0.000 0.914 38 S CB 0.048 63.221 63.200 -0.045 0.000 0.776 38 S HN 0.327 nan 8.310 nan 0.000 0.523 39 D N 1.593 121.945 120.400 -0.080 0.000 2.525 39 D HA -0.021 4.619 4.640 0.000 0.000 0.235 39 D C 0.176 176.379 176.300 -0.162 0.000 1.137 39 D CA 0.395 54.346 54.000 -0.081 0.000 0.868 39 D CB 0.661 41.451 40.800 -0.017 0.000 1.180 39 D HN 0.100 nan 8.370 nan 0.000 0.465 40 Q N 1.443 121.068 119.800 -0.292 0.000 2.322 40 Q HA 0.060 4.400 4.340 0.000 0.000 0.203 40 Q C -0.161 175.463 176.000 -0.627 0.000 0.923 40 Q CA 0.472 56.003 55.803 -0.452 0.000 0.949 40 Q CB 0.294 28.723 28.738 -0.514 0.000 1.039 40 Q HN 0.502 nan 8.270 nan 0.000 0.496 41 H N -1.226 117.795 119.070 -0.081 0.000 2.665 41 H HA 0.231 4.787 4.556 0.000 0.000 0.248 41 H C 0.697 175.949 175.328 -0.127 0.000 1.175 41 H CA -0.112 55.868 56.048 -0.114 0.000 0.952 41 H CB 0.480 30.195 29.762 -0.077 0.000 1.883 41 H HN 0.247 nan 8.280 nan 0.000 0.623 42 I N -2.467 118.082 120.570 -0.035 0.000 4.018 42 I HA 0.232 4.402 4.170 0.000 0.000 0.337 42 I C -0.061 176.064 176.117 0.013 0.000 1.327 42 I CA -0.174 61.152 61.300 0.044 0.000 1.100 42 I CB 0.352 38.387 38.000 0.059 0.000 1.025 42 I HN -0.012 nan 8.210 nan 0.000 0.396 43 Q N 1.693 121.403 119.800 -0.150 0.000 2.267 43 Q HA 0.497 4.837 4.340 0.000 0.000 0.255 43 Q C -1.497 174.334 176.000 -0.282 0.000 0.923 43 Q CA -0.168 55.574 55.803 -0.103 0.000 0.925 43 Q CB 1.710 30.386 28.738 -0.104 0.000 1.195 43 Q HN 0.234 nan 8.270 nan 0.000 0.417 44 F N 0.656 120.594 119.950 -0.020 0.000 2.577 44 F HA 0.302 4.829 4.527 -0.000 0.000 0.318 44 F C 0.045 175.831 175.800 -0.023 0.000 1.065 44 F CA -0.828 57.156 58.000 -0.027 0.000 0.929 44 F CB 2.055 41.033 39.000 -0.036 0.000 1.237 44 F HN 0.383 nan 8.300 nan 0.000 0.468 45 Q N 2.754 122.656 119.800 0.170 0.000 2.316 45 Q HA 0.593 4.933 4.340 0.000 0.000 0.264 45 Q C -1.466 174.614 176.000 0.133 0.000 0.987 45 Q CA -0.547 55.324 55.803 0.113 0.000 0.852 45 Q CB 1.459 30.233 28.738 0.060 0.000 1.287 45 Q HN 0.675 nan 8.270 nan 0.000 0.448 46 I N 3.568 124.194 120.570 0.092 0.000 2.304 46 I HA 0.254 4.424 4.170 0.000 0.000 0.291 46 I C -0.280 175.882 176.117 0.075 0.000 1.018 46 I CA -0.365 60.977 61.300 0.070 0.000 1.260 46 I CB 1.324 39.342 38.000 0.029 0.000 1.390 46 I HN 0.601 nan 8.210 nan 0.000 0.475 47 S N 6.321 122.079 115.700 0.097 0.000 2.536 47 S HA 0.672 5.142 4.470 0.000 0.000 0.298 47 S C -2.833 171.811 174.600 0.072 0.000 1.083 47 S CA -1.861 56.392 58.200 0.087 0.000 0.995 47 S CB 1.953 65.221 63.200 0.113 0.000 1.058 47 S HN 0.185 nan 8.310 nan 0.000 0.488 48 P HA 0.339 nan 4.420 nan 0.000 0.271 48 P C -0.830 176.488 177.300 0.030 0.000 1.216 48 P CA 0.048 63.171 63.100 0.038 0.000 0.776 48 P CB 0.345 32.062 31.700 0.028 0.000 0.881 49 E N 2.655 122.867 120.200 0.020 0.000 2.186 49 E HA 0.504 4.854 4.350 0.000 0.000 0.255 49 E C 0.635 177.231 176.600 -0.007 0.000 0.881 49 E CA -0.281 56.117 56.400 -0.002 0.000 0.752 49 E CB -0.010 29.682 29.700 -0.014 0.000 1.176 49 E HN 0.639 nan 8.360 nan 0.000 0.421 50 G N 3.304 112.099 108.800 -0.008 0.000 2.547 50 G HA2 -0.308 3.652 3.960 0.000 0.000 0.271 50 G HA3 -0.308 3.652 3.960 0.000 0.000 0.271 50 G C 0.751 175.650 174.900 -0.000 0.000 1.209 50 G CA 0.011 45.107 45.100 -0.008 0.000 0.959 50 G HN 1.016 nan 8.290 nan 0.000 0.563 51 G N -0.831 107.969 108.800 -0.001 0.000 2.939 51 G HA2 0.515 4.475 3.960 0.000 0.000 0.216 51 G HA3 0.515 4.475 3.960 0.000 0.000 0.216 51 G C 1.187 176.091 174.900 0.007 0.000 1.125 51 G CA 1.504 46.606 45.100 0.004 0.000 0.766 51 G HN 1.845 nan 8.290 nan 0.000 0.541 52 G N -0.427 108.377 108.800 0.006 0.000 2.958 52 G HA2 0.338 4.298 3.960 0.000 0.000 0.225 52 G HA3 0.338 4.298 3.960 0.000 0.000 0.225 52 G C 0.276 175.186 174.900 0.016 0.000 1.036 52 G CA -0.146 44.960 45.100 0.010 0.000 0.880 52 G HN 0.381 nan 8.290 nan 0.000 0.557 53 E N -0.353 119.857 120.200 0.015 0.000 2.281 53 E HA 0.622 4.972 4.350 0.000 0.000 0.257 53 E C -0.788 175.840 176.600 0.047 0.000 0.971 53 E CA -0.927 55.490 56.400 0.029 0.000 0.839 53 E CB 2.873 32.576 29.700 0.006 0.000 1.238 53 E HN 0.137 nan 8.360 nan 0.000 0.412 54 V N -1.685 118.279 119.914 0.085 0.000 3.102 54 V HA 0.610 4.730 4.120 0.000 0.000 0.312 54 V C -0.963 175.227 176.094 0.159 0.000 1.135 54 V CA -1.049 61.309 62.300 0.098 0.000 1.022 54 V CB 1.322 33.192 31.823 0.079 0.000 1.056 54 V HN 0.491 nan 8.190 nan 0.000 0.436 55 L N 2.213 123.526 121.223 0.150 0.000 2.331 55 L HA 0.624 4.964 4.340 0.000 0.000 0.275 55 L C -0.827 176.172 176.870 0.215 0.000 1.022 55 L CA -0.685 54.290 54.840 0.226 0.000 0.812 55 L CB 1.802 43.975 42.059 0.190 0.000 1.257 55 L HN 0.526 nan 8.230 nan 0.000 0.435 56 L N 3.347 124.702 121.223 0.220 0.000 2.301 56 L HA 0.460 4.800 4.340 0.000 0.000 0.278 56 L C -0.248 176.827 176.870 0.342 0.000 1.022 56 L CA -0.269 54.641 54.840 0.117 0.000 0.854 56 L CB 1.211 43.090 42.059 -0.301 0.000 1.226 56 L HN 0.527 nan 8.230 nan 0.000 0.429 57 K N 2.304 122.894 120.400 0.317 0.000 2.244 57 K HA 0.352 4.672 4.320 0.000 0.000 0.260 57 K C -0.073 176.498 176.600 -0.047 0.000 0.951 57 K CA -0.423 55.903 56.287 0.065 0.000 0.826 57 K CB 1.834 34.278 32.500 -0.094 0.000 1.108 57 K HN 0.438 nan 8.250 nan 0.000 0.433 58 S N 2.991 118.531 115.700 -0.266 0.000 2.515 58 S HA 0.001 4.471 4.470 0.000 0.000 0.285 58 S C 0.762 175.184 174.600 -0.297 0.000 1.265 58 S CA -0.147 57.757 58.200 -0.493 0.000 1.079 58 S CB 0.567 63.536 63.200 -0.386 0.000 0.877 58 S HN 0.710 nan 8.310 nan 0.000 0.493 59 T N 4.717 119.112 114.554 -0.266 0.000 2.746 59 T HA -0.068 4.282 4.350 0.000 0.000 0.267 59 T C 1.524 176.148 174.700 -0.125 0.000 1.039 59 T CA 1.144 63.152 62.100 -0.153 0.000 1.142 59 T CB -0.189 68.607 68.868 -0.119 0.000 0.866 59 T HN 0.661 nan 8.240 nan 0.000 0.444 60 E N 0.901 121.027 120.200 -0.124 0.000 2.216 60 E HA -0.022 4.328 4.350 0.000 0.000 0.192 60 E C 2.428 179.005 176.600 -0.039 0.000 0.988 60 E CA 1.350 57.712 56.400 -0.062 0.000 0.834 60 E CB -0.160 29.524 29.700 -0.026 0.000 0.772 60 E HN 0.747 nan 8.360 nan 0.000 0.479 61 T N -4.551 109.957 114.554 -0.076 0.000 2.959 61 T HA 0.322 4.672 4.350 0.000 0.000 0.254 61 T C 1.522 176.154 174.700 -0.113 0.000 1.003 61 T CA 0.733 62.786 62.100 -0.078 0.000 0.950 61 T CB 0.763 69.575 68.868 -0.093 0.000 1.090 61 T HN 0.159 nan 8.240 nan 0.000 0.503 62 G N 1.566 110.268 108.800 -0.164 0.000 2.184 62 G HA2 -0.264 3.696 3.960 0.000 0.000 0.264 62 G HA3 -0.264 3.696 3.960 0.000 0.000 0.264 62 G C -0.123 174.572 174.900 -0.342 0.000 0.975 62 G CA 0.289 45.254 45.100 -0.225 0.000 0.642 62 G HN 0.716 nan 8.290 nan 0.000 0.536 63 Q N -0.597 119.049 119.800 -0.257 0.000 2.293 63 Q HA 0.550 4.890 4.340 0.000 0.000 0.251 63 Q C -0.422 175.426 176.000 -0.254 0.000 0.930 63 Q CA -0.355 55.326 55.803 -0.203 0.000 0.893 63 Q CB 0.727 29.421 28.738 -0.073 0.000 1.215 63 Q HN 0.469 nan 8.270 nan 0.000 0.425 64 Y N 0.852 121.201 120.300 0.082 0.000 2.310 64 Y HA 0.236 4.786 4.550 0.000 0.000 0.326 64 Y C 0.013 176.013 175.900 0.166 0.000 1.151 64 Y CA -0.940 57.239 58.100 0.131 0.000 1.195 64 Y CB 0.712 39.246 38.460 0.124 0.000 1.210 64 Y HN 0.487 nan 8.280 nan 0.000 0.483 65 L N 4.405 125.851 121.223 0.373 0.000 2.416 65 L HA 0.281 4.621 4.340 0.000 0.000 0.272 65 L C -0.189 176.935 176.870 0.423 0.000 1.161 65 L CA 0.162 55.196 54.840 0.323 0.000 0.845 65 L CB 0.245 42.404 42.059 0.166 0.000 1.119 65 L HN 0.720 nan 8.230 nan 0.000 0.464 66 R N 5.460 126.148 120.500 0.313 0.000 2.575 66 R HA 0.574 4.914 4.340 0.000 0.000 0.293 66 R C -1.523 174.883 176.300 0.177 0.000 0.983 66 R CA -0.600 55.640 56.100 0.233 0.000 0.887 66 R CB 1.025 31.424 30.300 0.165 0.000 1.184 66 R HN 0.715 nan 8.270 nan 0.000 0.445 67 I N 4.492 125.120 120.570 0.098 0.000 2.312 67 I HA 0.249 4.419 4.170 0.000 0.000 0.290 67 I C -0.134 175.921 176.117 -0.102 0.000 1.008 67 I CA -0.946 60.369 61.300 0.025 0.000 1.226 67 I CB 1.352 39.359 38.000 0.012 0.000 1.371 67 I HN 0.547 nan 8.210 nan 0.000 0.468 68 N N 7.863 126.488 118.700 -0.126 0.000 2.483 68 N HA 0.190 4.930 4.740 0.000 0.000 0.269 68 N C -1.754 173.589 175.510 -0.278 0.000 1.209 68 N CA -1.380 51.505 53.050 -0.276 0.000 0.969 68 N CB 0.882 39.277 38.487 -0.153 0.000 1.173 68 N HN 0.258 nan 8.380 nan 0.000 0.475 69 P HA -0.137 nan 4.420 nan 0.000 0.219 69 P C 0.479 177.715 177.300 -0.107 0.000 1.146 69 P CA 1.281 64.259 63.100 -0.204 0.000 0.808 69 P CB 0.110 31.709 31.700 -0.169 0.000 0.779 70 D N -2.054 118.291 120.400 -0.092 0.000 2.349 70 D HA 0.065 4.705 4.640 0.000 0.000 0.224 70 D C 1.438 177.719 176.300 -0.032 0.000 1.029 70 D CA 0.670 54.641 54.000 -0.050 0.000 0.879 70 D CB -0.913 39.863 40.800 -0.039 0.000 0.906 70 D HN 0.233 nan 8.370 nan 0.000 0.528 71 G N 0.015 108.792 108.800 -0.038 0.000 2.217 71 G HA2 -0.276 3.684 3.960 0.000 0.000 0.246 71 G HA3 -0.276 3.684 3.960 0.000 0.000 0.246 71 G C 0.539 175.442 174.900 0.006 0.000 0.990 71 G CA 0.408 45.503 45.100 -0.009 0.000 0.627 71 G HN 0.789 nan 8.290 nan 0.000 0.522 72 T N -1.169 113.381 114.554 -0.006 0.000 2.898 72 T HA 0.601 4.951 4.350 0.000 0.000 0.301 72 T C 0.019 174.734 174.700 0.024 0.000 1.049 72 T CA -0.007 62.100 62.100 0.011 0.000 1.095 72 T CB 2.544 71.414 68.868 0.003 0.000 0.976 72 T HN 0.905 nan 8.240 nan 0.000 0.539 73 V N 3.763 123.706 119.914 0.049 0.000 2.531 73 V HA 0.603 4.723 4.120 0.000 0.000 0.301 73 V C -0.710 175.430 176.094 0.077 0.000 1.034 73 V CA -0.733 61.614 62.300 0.078 0.000 0.865 73 V CB 1.523 33.410 31.823 0.107 0.000 0.995 73 V HN 1.220 nan 8.190 nan 0.000 0.424 74 D N 2.957 123.410 120.400 0.089 0.000 2.752 74 D HA 0.675 5.315 4.640 0.000 0.000 0.313 74 D C -0.025 176.340 176.300 0.108 0.000 1.225 74 D CA -0.352 53.696 54.000 0.081 0.000 0.976 74 D CB 1.711 42.544 40.800 0.054 0.000 1.443 74 D HN 0.639 nan 8.370 nan 0.000 0.515 75 G N -1.556 107.296 108.800 0.088 0.000 2.667 75 G HA2 0.572 4.532 3.960 0.000 0.000 0.310 75 G HA3 0.572 4.532 3.960 0.000 0.000 0.310 75 G C -0.074 174.884 174.900 0.096 0.000 1.259 75 G CA -0.858 44.303 45.100 0.101 0.000 1.019 75 G HN 0.378 nan 8.290 nan 0.000 0.496 76 R N -0.825 119.762 120.500 0.146 0.000 2.549 76 R HA 0.127 4.467 4.340 0.000 0.000 0.361 76 R C -0.635 175.786 176.300 0.202 0.000 0.969 76 R CA -0.396 55.814 56.100 0.184 0.000 1.158 76 R CB 0.921 31.268 30.300 0.080 0.000 1.456 76 R HN 0.469 nan 8.270 nan 0.000 0.540 77 D N 1.557 122.050 120.400 0.154 0.000 2.383 77 D HA 0.008 4.648 4.640 0.000 0.000 0.245 77 D C 1.041 177.373 176.300 0.054 0.000 1.263 77 D CA 0.004 54.058 54.000 0.090 0.000 0.936 77 D CB 0.886 41.722 40.800 0.061 0.000 1.053 77 D HN -0.127 nan 8.370 nan 0.000 0.507 78 R N 1.876 122.398 120.500 0.037 0.000 2.241 78 R HA -0.106 4.234 4.340 0.000 0.000 0.224 78 R C 1.791 178.030 176.300 -0.101 0.000 1.101 78 R CA 1.467 57.520 56.100 -0.078 0.000 0.995 78 R CB -0.074 30.215 30.300 -0.019 0.000 0.870 78 R HN 0.380 nan 8.270 nan 0.000 0.463 79 S N -0.994 114.676 115.700 -0.050 0.000 2.593 79 S HA -0.006 4.464 4.470 0.000 0.000 0.217 79 S C 0.448 175.008 174.600 -0.067 0.000 0.966 79 S CA -0.273 57.894 58.200 -0.055 0.000 0.914 79 S CB -0.145 63.037 63.200 -0.031 0.000 0.776 79 S HN 0.246 nan 8.310 nan 0.000 0.523 80 D N 1.615 121.979 120.400 -0.060 0.000 2.424 80 D HA 0.030 4.670 4.640 0.000 0.000 0.244 80 D C 0.085 176.311 176.300 -0.124 0.000 1.134 80 D CA 0.187 54.156 54.000 -0.052 0.000 0.881 80 D CB 0.710 41.515 40.800 0.008 0.000 1.191 80 D HN 0.223 nan 8.370 nan 0.000 0.445 81 Q N 2.293 121.964 119.800 -0.215 0.000 2.201 81 Q HA 0.035 4.375 4.340 0.000 0.000 0.217 81 Q C -0.133 175.542 176.000 -0.541 0.000 0.860 81 Q CA 0.077 55.674 55.803 -0.344 0.000 0.984 81 Q CB 0.287 28.809 28.738 -0.360 0.000 1.095 81 Q HN 0.523 nan 8.270 nan 0.000 0.477 82 H N -0.371 118.636 119.070 -0.104 0.000 2.662 82 H HA 0.212 4.768 4.556 -0.000 0.000 0.268 82 H C 1.295 176.521 175.328 -0.170 0.000 1.152 82 H CA 0.039 56.002 56.048 -0.142 0.000 1.072 82 H CB 0.686 30.394 29.762 -0.090 0.000 1.660 82 H HN 0.253 nan 8.280 nan 0.000 0.584 83 I N -1.906 118.623 120.570 -0.069 0.000 4.018 83 I HA 0.249 4.419 4.170 0.000 0.000 0.337 83 I C -0.371 175.729 176.117 -0.027 0.000 1.327 83 I CA -0.282 61.029 61.300 0.018 0.000 1.100 83 I CB 0.405 38.427 38.000 0.037 0.000 1.025 83 I HN -0.214 nan 8.210 nan 0.000 0.396 84 Q N 1.561 121.233 119.800 -0.213 0.000 2.256 84 Q HA 0.596 4.936 4.340 0.000 0.000 0.254 84 Q C -1.340 174.457 176.000 -0.339 0.000 0.916 84 Q CA 0.222 55.937 55.803 -0.147 0.000 0.932 84 Q CB 1.512 30.169 28.738 -0.135 0.000 1.207 84 Q HN 0.265 nan 8.270 nan 0.000 0.426 85 F N 0.356 120.288 119.950 -0.030 0.000 2.561 85 F HA 0.395 4.922 4.527 0.000 0.000 0.321 85 F C 0.027 175.810 175.800 -0.028 0.000 1.065 85 F CA -0.943 57.036 58.000 -0.034 0.000 0.934 85 F CB 1.898 40.872 39.000 -0.043 0.000 1.215 85 F HN 0.321 nan 8.300 nan 0.000 0.471 86 Q N 3.052 122.945 119.800 0.155 0.000 2.293 86 Q HA 0.550 4.890 4.340 0.000 0.000 0.261 86 Q C -1.377 174.699 176.000 0.127 0.000 0.960 86 Q CA -0.544 55.321 55.803 0.105 0.000 0.882 86 Q CB 1.415 30.187 28.738 0.056 0.000 1.275 86 Q HN 0.689 nan 8.270 nan 0.000 0.445 87 I N 3.539 124.163 120.570 0.088 0.000 2.315 87 I HA 0.194 4.364 4.170 0.000 0.000 0.291 87 I C -0.154 176.008 176.117 0.074 0.000 1.006 87 I CA -0.366 60.975 61.300 0.069 0.000 1.265 87 I CB 1.335 39.352 38.000 0.029 0.000 1.387 87 I HN 0.587 nan 8.210 nan 0.000 0.475 88 S N 6.594 122.352 115.700 0.096 0.000 2.473 88 S HA 0.621 5.091 4.470 0.000 0.000 0.307 88 S C -2.699 171.941 174.600 0.066 0.000 1.094 88 S CA -1.802 56.449 58.200 0.085 0.000 1.070 88 S CB 1.749 65.019 63.200 0.115 0.000 1.019 88 S HN 0.205 nan 8.310 nan 0.000 0.480 89 P HA 0.262 nan 4.420 nan 0.000 0.269 89 P C 0.225 177.539 177.300 0.024 0.000 1.209 89 P CA -0.025 63.094 63.100 0.033 0.000 0.776 89 P CB 0.467 32.182 31.700 0.026 0.000 0.876 90 E N 0.793 121.001 120.200 0.014 0.000 2.536 90 E HA 0.222 4.572 4.350 0.000 0.000 0.220 90 E C 0.464 177.060 176.600 -0.006 0.000 0.876 90 E CA 0.351 56.750 56.400 -0.002 0.000 1.190 90 E CB 0.473 30.166 29.700 -0.012 0.000 1.191 90 E HN 0.700 nan 8.360 nan 0.000 0.557 91 G N 0.081 108.881 108.800 -0.000 0.000 3.190 91 G HA2 0.148 4.108 3.960 0.000 0.000 0.686 91 G HA3 0.148 4.108 3.960 0.000 0.000 0.686 91 G C 0.546 175.442 174.900 -0.007 0.000 1.033 91 G CA -0.035 45.063 45.100 -0.003 0.000 0.797 91 G HN 0.603 nan 8.290 nan 0.000 0.567 92 G N 0.154 108.952 108.800 -0.004 0.000 2.131 92 G HA2 0.451 4.411 3.960 0.000 0.000 0.201 92 G HA3 0.451 4.411 3.960 0.000 0.000 0.201 92 G C 1.905 176.804 174.900 -0.002 0.000 1.000 92 G CA 0.912 46.009 45.100 -0.006 0.000 0.680 92 G HN 3.119 nan 8.290 nan 0.000 0.514 93 G N -1.188 107.615 108.800 0.005 0.000 2.162 93 G HA2 -0.241 3.719 3.960 0.000 0.000 0.260 93 G HA3 -0.241 3.719 3.960 0.000 0.000 0.260 93 G C 0.096 175.007 174.900 0.018 0.000 0.976 93 G CA 1.087 46.195 45.100 0.013 0.000 0.655 93 G HN 1.007 nan 8.290 nan 0.000 0.533 94 E N -0.328 119.880 120.200 0.013 0.000 2.242 94 E HA 0.593 4.943 4.350 0.000 0.000 0.275 94 E C 0.344 176.967 176.600 0.039 0.000 1.002 94 E CA -0.293 56.119 56.400 0.021 0.000 0.841 94 E CB 2.413 32.109 29.700 -0.008 0.000 1.109 94 E HN 0.749 nan 8.360 nan 0.000 0.394 95 V N -0.013 119.948 119.914 0.077 0.000 3.040 95 V HA 0.600 4.720 4.120 0.000 0.000 0.312 95 V C -0.776 175.404 176.094 0.143 0.000 1.115 95 V CA -1.063 61.289 62.300 0.087 0.000 0.998 95 V CB 1.417 33.283 31.823 0.072 0.000 1.042 95 V HN 0.510 nan 8.190 nan 0.000 0.433 96 L N 2.527 123.829 121.223 0.132 0.000 2.331 96 L HA 0.611 4.951 4.340 0.000 0.000 0.275 96 L C -0.738 176.257 176.870 0.209 0.000 1.022 96 L CA -0.676 54.284 54.840 0.201 0.000 0.812 96 L CB 1.741 43.883 42.059 0.138 0.000 1.257 96 L HN 0.526 nan 8.230 nan 0.000 0.435 97 L N 3.375 124.728 121.223 0.218 0.000 2.301 97 L HA 0.453 4.793 4.340 0.000 0.000 0.278 97 L C -0.226 176.848 176.870 0.339 0.000 1.022 97 L CA -0.264 54.647 54.840 0.119 0.000 0.854 97 L CB 1.135 43.019 42.059 -0.291 0.000 1.226 97 L HN 0.526 nan 8.230 nan 0.000 0.429 98 K N 2.254 122.840 120.400 0.311 0.000 2.235 98 K HA 0.319 4.639 4.320 0.000 0.000 0.266 98 K C -0.024 176.559 176.600 -0.028 0.000 0.980 98 K CA -0.383 55.941 56.287 0.062 0.000 0.849 98 K CB 1.772 34.216 32.500 -0.094 0.000 1.098 98 K HN 0.447 nan 8.250 nan 0.000 0.445 99 S N 2.636 118.200 115.700 -0.227 0.000 2.515 99 S HA -0.037 4.433 4.470 0.000 0.000 0.285 99 S C 1.330 175.756 174.600 -0.290 0.000 1.265 99 S CA 0.188 58.112 58.200 -0.459 0.000 1.079 99 S CB 0.560 63.552 63.200 -0.347 0.000 0.877 99 S HN 0.758 nan 8.310 nan 0.000 0.493 100 T N 2.245 116.634 114.554 -0.274 0.000 2.904 100 T HA -0.061 4.289 4.350 0.000 0.000 0.267 100 T C 1.472 176.087 174.700 -0.142 0.000 1.059 100 T CA 1.177 63.177 62.100 -0.168 0.000 1.137 100 T CB -0.419 68.371 68.868 -0.130 0.000 0.879 100 T HN 0.674 nan 8.240 nan 0.000 0.467 101 E N 1.833 121.944 120.200 -0.148 0.000 2.106 101 E HA -0.087 4.263 4.350 0.000 0.000 0.192 101 E C 2.141 178.720 176.600 -0.035 0.000 0.984 101 E CA 1.806 58.151 56.400 -0.092 0.000 0.806 101 E CB -0.262 29.372 29.700 -0.109 0.000 0.750 101 E HN 0.798 nan 8.360 nan 0.000 0.458 102 T N -3.773 110.752 114.554 -0.047 0.000 3.003 102 T HA 0.469 4.819 4.350 0.000 0.000 0.261 102 T C 0.883 175.525 174.700 -0.097 0.000 1.003 102 T CA 0.190 62.262 62.100 -0.047 0.000 0.917 102 T CB 0.343 69.185 68.868 -0.044 0.000 1.084 102 T HN 0.346 nan 8.240 nan 0.000 0.522 108 Y N 0.808 121.162 120.300 0.090 0.000 2.308 108 Y HA 0.391 4.941 4.550 0.000 0.000 0.329 108 Y C 0.246 176.246 175.900 0.167 0.000 1.111 108 Y CA -0.820 57.361 58.100 0.135 0.000 1.179 108 Y CB 0.698 39.233 38.460 0.126 0.000 1.201 108 Y HN 0.498 nan 8.280 nan 0.000 0.483 109 L N 4.624 126.059 121.223 0.353 0.000 2.499 109 L HA 0.198 4.538 4.340 0.000 0.000 0.273 109 L C -0.072 177.045 176.870 0.411 0.000 1.195 109 L CA 0.327 55.347 54.840 0.301 0.000 0.882 109 L CB 0.148 42.279 42.059 0.119 0.000 1.133 109 L HN 0.722 nan 8.230 nan 0.000 0.483 110 R N 5.376 126.063 120.500 0.311 0.000 2.575 110 R HA 0.605 4.945 4.340 0.000 0.000 0.293 110 R C -1.497 174.918 176.300 0.190 0.000 0.983 110 R CA -0.618 55.628 56.100 0.244 0.000 0.887 110 R CB 1.038 31.439 30.300 0.169 0.000 1.184 110 R HN 0.706 nan 8.270 nan 0.000 0.445 111 I N 4.351 124.995 120.570 0.123 0.000 2.330 111 I HA 0.266 4.436 4.170 0.000 0.000 0.289 111 I C -0.172 175.918 176.117 -0.045 0.000 1.001 111 I CA -1.002 60.333 61.300 0.057 0.000 1.193 111 I CB 1.434 39.461 38.000 0.045 0.000 1.345 111 I HN 0.537 nan 8.210 nan 0.000 0.461 112 N N 7.691 126.336 118.700 -0.092 0.000 2.467 112 N HA 0.178 4.918 4.740 0.000 0.000 0.262 112 N C -1.734 173.642 175.510 -0.224 0.000 1.234 112 N CA -1.335 51.566 53.050 -0.249 0.000 0.952 112 N CB 0.836 39.228 38.487 -0.158 0.000 1.158 112 N HN 0.265 nan 8.380 nan 0.000 0.463 113 P HA -0.142 nan 4.420 nan 0.000 0.217 113 P C 0.507 177.760 177.300 -0.079 0.000 1.148 113 P CA 1.283 64.294 63.100 -0.149 0.000 0.828 113 P CB 0.097 31.717 31.700 -0.133 0.000 0.783 114 D N -1.913 118.441 120.400 -0.077 0.000 2.363 114 D HA 0.040 4.680 4.640 0.000 0.000 0.226 114 D C 1.442 177.730 176.300 -0.020 0.000 1.020 114 D CA 0.809 54.785 54.000 -0.039 0.000 0.892 114 D CB -0.978 39.802 40.800 -0.034 0.000 0.900 114 D HN 0.244 nan 8.370 nan 0.000 0.531 115 G N -0.156 108.631 108.800 -0.021 0.000 2.195 115 G HA2 -0.269 3.691 3.960 0.000 0.000 0.246 115 G HA3 -0.269 3.691 3.960 0.000 0.000 0.246 115 G C 0.519 175.430 174.900 0.019 0.000 0.984 115 G CA 0.428 45.532 45.100 0.007 0.000 0.633 115 G HN 0.795 nan 8.290 nan 0.000 0.525 116 T N -1.297 113.259 114.554 0.005 0.000 2.868 116 T HA 0.638 4.988 4.350 0.000 0.000 0.292 116 T C -0.009 174.711 174.700 0.033 0.000 1.028 116 T CA -0.098 62.013 62.100 0.018 0.000 1.059 116 T CB 2.624 71.497 68.868 0.007 0.000 0.991 116 T HN 0.890 nan 8.240 nan 0.000 0.531 117 V N 3.467 123.414 119.914 0.055 0.000 2.531 117 V HA 0.623 4.743 4.120 0.000 0.000 0.301 117 V C -0.752 175.389 176.094 0.079 0.000 1.034 117 V CA -0.723 61.627 62.300 0.084 0.000 0.865 117 V CB 1.516 33.405 31.823 0.110 0.000 0.995 117 V HN 1.228 nan 8.190 nan 0.000 0.424 118 D N 2.909 123.363 120.400 0.090 0.000 2.752 118 D HA 0.675 5.315 4.640 0.000 0.000 0.313 118 D C -0.049 176.316 176.300 0.107 0.000 1.225 118 D CA -0.293 53.755 54.000 0.080 0.000 0.976 118 D CB 1.642 42.474 40.800 0.053 0.000 1.443 118 D HN 0.653 nan 8.370 nan 0.000 0.515 124 D N 2.026 122.539 120.400 0.187 0.000 2.402 124 D HA 0.074 4.714 4.640 0.000 0.000 0.235 124 D C 0.948 177.283 176.300 0.057 0.000 1.226 124 D CA 0.041 54.107 54.000 0.110 0.000 0.918 124 D CB 0.742 41.585 40.800 0.071 0.000 1.043 124 D HN 0.047 nan 8.370 nan 0.000 0.506 125 R N 1.994 122.508 120.500 0.022 0.000 2.285 125 R HA -0.011 4.329 4.340 0.000 0.000 0.213 125 R C 0.706 176.909 176.300 -0.163 0.000 1.068 125 R CA 0.595 56.585 56.100 -0.184 0.000 1.004 125 R CB 0.300 30.538 30.300 -0.102 0.000 0.873 125 R HN 0.206 nan 8.270 nan 0.000 0.467 126 S N 0.129 115.784 115.700 -0.074 0.000 2.540 126 S HA 0.017 4.487 4.470 0.000 0.000 0.218 126 S C -0.127 174.436 174.600 -0.061 0.000 0.977 126 S CA -0.416 57.744 58.200 -0.066 0.000 0.918 126 S CB 0.171 63.349 63.200 -0.036 0.000 0.806 126 S HN 0.314 nan 8.310 nan 0.000 0.496 127 D N 1.684 122.055 120.400 -0.048 0.000 2.443 127 D HA -0.003 4.637 4.640 0.000 0.000 0.239 127 D C 0.422 176.676 176.300 -0.077 0.000 1.136 127 D CA 0.256 54.245 54.000 -0.019 0.000 0.879 127 D CB 0.720 41.541 40.800 0.035 0.000 1.195 127 D HN 0.044 nan 8.370 nan 0.000 0.443 128 Q N 1.857 121.582 119.800 -0.126 0.000 2.360 128 Q HA -0.008 4.332 4.340 0.000 0.000 0.202 128 Q C 0.221 175.943 176.000 -0.465 0.000 0.915 128 Q CA 0.496 56.126 55.803 -0.290 0.000 0.943 128 Q CB 0.229 28.759 28.738 -0.346 0.000 1.064 128 Q HN 0.554 nan 8.270 nan 0.000 0.511 129 H N -0.304 118.708 119.070 -0.096 0.000 2.581 129 H HA 0.214 4.770 4.556 -0.000 0.000 0.275 129 H C 1.333 176.567 175.328 -0.156 0.000 1.126 129 H CA 0.026 55.993 56.048 -0.134 0.000 1.097 129 H CB 0.640 30.351 29.762 -0.084 0.000 1.626 129 H HN 0.242 nan 8.280 nan 0.000 0.565 130 I N -1.950 118.587 120.570 -0.054 0.000 4.018 130 I HA 0.237 4.407 4.170 0.000 0.000 0.337 130 I C -0.416 175.695 176.117 -0.009 0.000 1.327 130 I CA -0.292 61.030 61.300 0.038 0.000 1.100 130 I CB 0.419 38.465 38.000 0.077 0.000 1.025 130 I HN -0.203 nan 8.210 nan 0.000 0.396 131 Q N 1.603 121.279 119.800 -0.206 0.000 2.274 131 Q HA 0.578 4.918 4.340 0.000 0.000 0.256 131 Q C -1.365 174.445 176.000 -0.316 0.000 0.927 131 Q CA 0.213 55.933 55.803 -0.139 0.000 0.939 131 Q CB 1.481 30.133 28.738 -0.144 0.000 1.201 131 Q HN 0.277 nan 8.270 nan 0.000 0.426 132 F N 0.457 120.381 119.950 -0.043 0.000 2.561 132 F HA 0.390 4.917 4.527 -0.000 0.000 0.321 132 F C 0.081 175.858 175.800 -0.039 0.000 1.065 132 F CA -0.939 57.033 58.000 -0.046 0.000 0.934 132 F CB 1.856 40.824 39.000 -0.054 0.000 1.215 132 F HN 0.328 nan 8.300 nan 0.000 0.471 133 Q N 3.093 122.979 119.800 0.143 0.000 2.307 133 Q HA 0.563 4.903 4.340 0.000 0.000 0.262 133 Q C -1.437 174.636 176.000 0.123 0.000 0.961 133 Q CA -0.508 55.352 55.803 0.095 0.000 0.882 133 Q CB 1.327 30.091 28.738 0.045 0.000 1.264 133 Q HN 0.682 nan 8.270 nan 0.000 0.446 134 I N 3.590 124.212 120.570 0.086 0.000 2.321 134 I HA 0.264 4.434 4.170 0.000 0.000 0.291 134 I C -0.375 175.785 176.117 0.071 0.000 0.998 134 I CA -0.403 60.938 61.300 0.067 0.000 1.227 134 I CB 1.438 39.455 38.000 0.027 0.000 1.368 134 I HN 0.625 nan 8.210 nan 0.000 0.466 135 S N 6.278 122.033 115.700 0.091 0.000 2.538 135 S HA 0.627 5.097 4.470 0.000 0.000 0.288 135 S C -2.876 171.766 174.600 0.070 0.000 1.108 135 S CA -1.820 56.429 58.200 0.081 0.000 0.971 135 S CB 1.993 65.254 63.200 0.100 0.000 1.041 135 S HN 0.184 nan 8.310 nan 0.000 0.483 136 P HA 0.234 nan 4.420 nan 0.000 0.267 136 P C -0.183 177.135 177.300 0.030 0.000 1.209 136 P CA 0.067 63.190 63.100 0.038 0.000 0.763 136 P CB 0.355 32.072 31.700 0.028 0.000 0.816 137 E N 0.000 120.212 120.200 0.019 0.000 2.725 137 E HA 0.000 4.350 4.350 0.000 0.000 0.291 137 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 137 E CB 0.000 29.685 29.700 -0.025 0.000 0.812 137 E HN 0.000 nan 8.360 nan 0.000 0.440