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 2c4f_1_L DATA FIRST_RESID 4 DATA SEQUENCE FLXXLRPGSL XRXcKXXQcS FXXARXIFKD AXRTKLFWIS YSDGDQcASS DATA SEQUENCE PcQNGGScKD QLQSYIcFcL PAFEGRNcET HKDDQLIcVN ENGGcEQYcS DATA SEQUENCE DHTGTKRScR cHEGYSLLAD GVScTPTVEY PCGKIPILE 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 4 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.801 175.800 0.002 0.000 0.967 4 F CA 0.000 58.003 58.000 0.005 0.000 1.383 4 F CB 0.000 39.002 39.000 0.004 0.000 1.145 9 R N 3.114 123.613 120.500 -0.002 0.000 2.449 9 R HA 0.348 4.687 4.340 -0.002 0.000 0.296 9 R C -1.901 174.389 176.300 -0.017 0.000 1.047 9 R CA -1.261 54.832 56.100 -0.012 0.000 1.018 9 R CB -0.285 30.005 30.300 -0.016 0.000 0.962 9 R HN 0.047 nan 8.270 nan 0.000 0.428 10 P HA -0.055 nan 4.420 nan 0.000 0.267 10 P C 0.136 177.408 177.300 -0.047 0.000 1.201 10 P CA -0.202 62.878 63.100 -0.033 0.000 0.775 10 P CB 0.398 32.077 31.700 -0.035 0.000 0.854 11 G N 0.721 109.485 108.800 -0.060 0.000 2.257 11 G HA2 0.269 4.228 3.960 -0.002 0.000 0.235 11 G HA3 0.269 4.228 3.960 -0.002 0.000 0.235 11 G C -0.196 174.642 174.900 -0.102 0.000 1.225 11 G CA 0.043 45.092 45.100 -0.085 0.000 0.878 11 G HN 0.618 nan 8.290 nan 0.000 0.505 12 S N 2.042 117.674 115.700 -0.113 0.000 2.689 12 S HA 0.366 4.835 4.470 -0.002 0.000 0.274 12 S C -0.284 174.226 174.600 -0.149 0.000 1.176 12 S CA -0.842 57.286 58.200 -0.121 0.000 1.014 12 S CB 0.924 64.079 63.200 -0.076 0.000 1.071 12 S HN 0.822 nan 8.310 nan 0.000 0.478 22 c N -0.367 118.505 118.600 0.453 0.000 2.667 22 c HA 0.975 5.544 4.570 -0.002 0.000 0.323 22 c C 0.905 175.326 174.090 0.553 0.000 1.214 22 c CA -0.462 56.097 56.329 0.384 0.000 1.721 22 c CB 1.561 44.231 42.510 0.266 0.000 2.275 22 c HN 0.908 nan 8.230 nan 0.000 0.491 23 S N 1.369 117.289 115.700 0.366 0.000 2.669 23 S HA 0.601 5.070 4.470 -0.002 0.000 0.270 23 S C -0.252 174.404 174.600 0.093 0.000 1.225 23 S CA -0.334 58.065 58.200 0.333 0.000 0.991 23 S CB 0.443 63.749 63.200 0.177 0.000 0.987 23 S HN 1.042 nan 8.310 nan 0.000 0.552 31 F N 2.565 122.399 119.950 -0.193 0.000 2.456 31 F HA 0.105 4.631 4.527 -0.002 0.000 0.298 31 F C 1.071 176.809 175.800 -0.104 0.000 1.104 31 F CA 0.889 58.799 58.000 -0.150 0.000 1.435 31 F CB -0.319 38.585 39.000 -0.160 0.000 1.078 31 F HN -0.068 nan 8.300 nan 0.000 0.546 32 K N 0.998 121.418 120.400 0.033 0.000 3.012 32 K HA -0.262 4.058 4.320 -0.002 0.000 0.259 32 K C -0.652 175.968 176.600 0.033 0.000 0.989 32 K CA 1.084 57.376 56.287 0.009 0.000 0.728 32 K CB -1.403 31.090 32.500 -0.011 0.000 1.260 32 K HN 0.390 nan 8.250 nan 0.000 0.480 33 D N -1.257 119.173 120.400 0.051 0.000 2.633 33 D HA 0.309 4.948 4.640 -0.002 0.000 0.198 33 D C -0.250 176.073 176.300 0.037 0.000 1.273 33 D CA 0.247 54.273 54.000 0.042 0.000 0.830 33 D CB 1.183 42.011 40.800 0.046 0.000 1.771 33 D HN 0.090 nan 8.370 nan 0.000 0.547 37 T N 1.984 116.391 114.554 -0.246 0.000 2.684 37 T HA -0.183 4.166 4.350 -0.002 0.000 0.267 37 T C 1.934 176.671 174.700 0.062 0.000 1.036 37 T CA 1.830 63.800 62.100 -0.216 0.000 1.148 37 T CB -0.317 68.445 68.868 -0.176 0.000 0.863 37 T HN 0.533 nan 8.240 nan 0.000 0.436 38 K N 0.962 121.466 120.400 0.174 0.000 2.097 38 K HA 0.037 4.356 4.320 -0.002 0.000 0.205 38 K C 2.365 179.101 176.600 0.227 0.000 1.050 38 K CA 1.112 57.597 56.287 0.330 0.000 0.938 38 K CB -0.625 32.027 32.500 0.252 0.000 0.718 38 K HN 0.291 nan 8.250 nan 0.000 0.442 39 L N 1.231 122.509 121.223 0.091 0.000 2.046 39 L HA -0.086 4.253 4.340 -0.002 0.000 0.208 39 L C 2.237 179.144 176.870 0.062 0.000 1.077 39 L CA 1.477 56.346 54.840 0.048 0.000 0.747 39 L CB -0.634 41.419 42.059 -0.010 0.000 0.896 39 L HN 0.273 nan 8.230 nan 0.000 0.432 40 F N -1.187 118.687 119.950 -0.126 0.000 2.113 40 F HA -0.247 4.279 4.527 -0.002 0.000 0.297 40 F C 2.306 178.200 175.800 0.156 0.000 1.103 40 F CA 1.862 59.813 58.000 -0.082 0.000 1.248 40 F CB -0.820 37.978 39.000 -0.336 0.000 0.999 40 F HN 0.254 nan 8.300 nan 0.000 0.475 41 W N 1.490 122.778 121.300 -0.020 0.000 2.342 41 W HA -0.249 4.410 4.660 -0.002 0.000 0.297 41 W C 2.202 178.720 176.519 -0.002 0.000 1.213 41 W CA 2.008 59.380 57.345 0.045 0.000 1.251 41 W CB -0.512 29.183 29.460 0.392 0.000 1.136 41 W HN 0.132 nan 8.180 nan 0.000 0.526 42 I N 0.456 121.089 120.570 0.104 0.000 2.091 42 I HA -0.455 3.715 4.170 -0.002 0.000 0.240 42 I C 2.450 178.486 176.117 -0.135 0.000 1.046 42 I CA 2.160 63.462 61.300 0.003 0.000 1.306 42 I CB -0.912 37.106 38.000 0.030 0.000 1.018 42 I HN -0.168 nan 8.210 nan 0.000 0.404 43 S N -0.967 114.635 115.700 -0.164 0.000 2.388 43 S HA -0.134 4.335 4.470 -0.002 0.000 0.223 43 S C 1.879 176.309 174.600 -0.283 0.000 1.034 43 S CA 0.523 58.614 58.200 -0.182 0.000 0.963 43 S CB -0.407 62.721 63.200 -0.120 0.000 0.827 43 S HN 0.390 nan 8.310 nan 0.000 0.481 44 Y N 3.267 123.206 120.300 -0.602 0.000 2.114 44 Y HA -0.214 4.335 4.550 -0.002 0.000 0.282 44 Y C 2.421 177.926 175.900 -0.658 0.000 1.165 44 Y CA 1.614 59.291 58.100 -0.706 0.000 1.148 44 Y CB -0.453 37.294 38.460 -1.188 0.000 0.972 44 Y HN 0.345 nan 8.280 nan 0.000 0.504 45 S N -1.599 113.556 115.700 -0.908 0.000 2.605 45 S HA 0.028 4.497 4.470 -0.002 0.000 0.217 45 S C 1.335 175.651 174.600 -0.474 0.000 0.958 45 S CA 0.422 58.091 58.200 -0.884 0.000 0.919 45 S CB -0.233 62.217 63.200 -1.249 0.000 0.780 45 S HN 0.542 nan 8.310 nan 0.000 0.507 46 D N 1.876 122.056 120.400 -0.366 0.000 2.149 46 D HA 0.247 4.886 4.640 -0.002 0.000 0.201 46 D C 1.024 177.219 176.300 -0.174 0.000 0.972 46 D CA 1.508 55.381 54.000 -0.212 0.000 0.835 46 D CB -0.244 40.462 40.800 -0.156 0.000 0.966 46 D HN 0.709 nan 8.370 nan 0.000 0.476 47 G N 0.100 108.775 108.800 -0.209 0.000 2.705 47 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.686 47 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.686 47 G C -0.893 173.942 174.900 -0.108 0.000 1.285 47 G CA -0.263 44.741 45.100 -0.159 0.000 0.800 47 G HN 0.305 nan 8.290 nan 0.000 0.611 48 D N 0.791 121.135 120.400 -0.093 0.000 2.456 48 D HA 0.527 5.166 4.640 -0.002 0.000 0.219 48 D C 1.608 177.874 176.300 -0.056 0.000 1.126 48 D CA -0.465 53.496 54.000 -0.064 0.000 0.890 48 D CB 0.925 41.686 40.800 -0.066 0.000 1.025 48 D HN 0.359 nan 8.370 nan 0.000 0.511 49 Q N 1.587 121.372 119.800 -0.025 0.000 2.443 49 Q HA -0.054 4.285 4.340 -0.002 0.000 0.213 49 Q C 1.444 177.355 176.000 -0.148 0.000 0.982 49 Q CA 0.731 56.520 55.803 -0.024 0.000 0.894 49 Q CB -0.181 28.631 28.738 0.124 0.000 0.947 49 Q HN 0.562 nan 8.270 nan 0.000 0.480 50 c N -0.637 117.890 118.600 -0.122 0.000 2.562 50 c HA 0.248 4.817 4.570 -0.002 0.000 0.266 50 c C 2.408 176.409 174.090 -0.147 0.000 1.382 50 c CA -0.035 56.188 56.329 -0.178 0.000 1.742 50 c CB -1.215 41.246 42.510 -0.083 0.000 1.812 50 c HN 0.604 nan 8.230 nan 0.000 0.559 51 A N 1.643 124.394 122.820 -0.114 0.000 1.948 51 A HA -0.199 4.120 4.320 -0.002 0.000 0.220 51 A C 2.214 179.740 177.584 -0.097 0.000 1.177 51 A CA 2.392 54.375 52.037 -0.091 0.000 0.636 51 A CB -0.726 18.229 19.000 -0.076 0.000 0.815 51 A HN 0.697 nan 8.150 nan 0.000 0.449 52 S N -1.131 114.495 115.700 -0.123 0.000 2.650 52 S HA 0.204 4.673 4.470 -0.002 0.000 0.219 52 S C 0.541 175.065 174.600 -0.127 0.000 0.960 52 S CA 0.660 58.792 58.200 -0.112 0.000 0.925 52 S CB -0.685 62.449 63.200 -0.110 0.000 0.775 52 S HN 0.891 nan 8.310 nan 0.000 0.525 53 S N 2.598 118.209 115.700 -0.147 0.000 3.572 53 S HA -0.061 4.408 4.470 -0.002 0.000 0.394 53 S C -1.003 173.505 174.600 -0.154 0.000 0.923 53 S CA 0.629 58.748 58.200 -0.135 0.000 1.291 53 S CB -1.337 61.810 63.200 -0.089 0.000 0.914 53 S HN 0.678 nan 8.310 nan 0.000 0.545 54 P HA 0.036 nan 4.420 nan 0.000 0.221 54 P C 0.166 177.411 177.300 -0.093 0.000 1.150 54 P CA 0.481 63.447 63.100 -0.222 0.000 0.800 54 P CB -0.211 31.163 31.700 -0.543 0.000 0.787 55 c N 2.388 120.941 118.600 -0.078 0.000 2.540 55 c HA 0.258 4.827 4.570 -0.002 0.000 0.377 55 c C 1.038 175.090 174.090 -0.063 0.000 1.274 55 c CA -0.526 55.792 56.329 -0.017 0.000 1.718 55 c CB -1.524 41.001 42.510 0.026 0.000 2.391 55 c HN 0.322 nan 8.230 nan 0.000 0.565 56 Q N 1.709 121.458 119.800 -0.084 0.000 2.222 56 Q HA 0.237 4.576 4.340 -0.002 0.000 0.211 56 Q C 0.468 176.297 176.000 -0.285 0.000 1.013 56 Q CA -0.579 55.136 55.803 -0.148 0.000 0.993 56 Q CB 0.347 29.011 28.738 -0.124 0.000 1.151 56 Q HN 0.691 nan 8.270 nan 0.000 0.544 57 N N -0.062 118.406 118.700 -0.387 0.000 2.708 57 N HA -0.236 4.503 4.740 -0.002 0.000 0.251 57 N C 0.268 175.488 175.510 -0.483 0.000 1.017 57 N CA 1.135 53.782 53.050 -0.671 0.000 0.742 57 N CB -1.283 36.187 38.487 -1.696 0.000 0.943 57 N HN 1.021 nan 8.380 nan 0.000 0.539 58 G N -2.145 106.515 108.800 -0.233 0.000 2.143 58 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.248 58 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.248 58 G C 0.611 175.470 174.900 -0.069 0.000 0.991 58 G CA 0.641 45.670 45.100 -0.119 0.000 0.689 58 G HN 0.853 nan 8.290 nan 0.000 0.522 59 G N -0.293 108.460 108.800 -0.078 0.000 2.599 59 G HA2 0.650 4.609 3.960 -0.002 0.000 0.264 59 G HA3 0.650 4.609 3.960 -0.002 0.000 0.264 59 G C 0.426 175.348 174.900 0.037 0.000 1.200 59 G CA 0.703 45.806 45.100 0.006 0.000 0.896 59 G HN 1.611 nan 8.290 nan 0.000 0.536 60 S N -1.829 113.938 115.700 0.111 0.000 2.454 60 S HA 0.461 4.931 4.470 -0.002 0.000 0.306 60 S C -0.485 174.232 174.600 0.196 0.000 1.100 60 S CA -0.912 57.346 58.200 0.098 0.000 1.087 60 S CB 1.234 64.451 63.200 0.029 0.000 1.019 60 S HN 0.756 nan 8.310 nan 0.000 0.480 61 c N 3.081 121.751 118.600 0.116 0.000 2.341 61 c HA 0.810 5.379 4.570 -0.002 0.000 0.338 61 c C -0.341 173.842 174.090 0.154 0.000 1.257 61 c CA -0.400 56.022 56.329 0.155 0.000 1.883 61 c CB 0.507 43.032 42.510 0.026 0.000 2.334 61 c HN 1.016 nan 8.230 nan 0.000 0.524 62 K N 3.922 124.473 120.400 0.252 0.000 2.502 62 K HA 0.405 4.724 4.320 -0.002 0.000 0.254 62 K C -0.717 175.993 176.600 0.183 0.000 0.947 62 K CA -0.167 56.240 56.287 0.201 0.000 0.834 62 K CB 0.896 33.589 32.500 0.322 0.000 1.112 62 K HN 0.823 nan 8.250 nan 0.000 0.427 63 D N 2.457 122.923 120.400 0.110 0.000 2.399 63 D HA 0.143 4.782 4.640 -0.002 0.000 0.241 63 D C -0.401 175.947 176.300 0.079 0.000 1.133 63 D CA 0.542 54.599 54.000 0.096 0.000 0.890 63 D CB 0.730 41.553 40.800 0.037 0.000 1.201 63 D HN 0.368 nan 8.370 nan 0.000 0.432 64 Q N 1.297 121.140 119.800 0.071 0.000 2.991 64 Q HA 0.383 4.722 4.340 -0.002 0.000 0.322 64 Q C -0.702 175.307 176.000 0.016 0.000 0.978 64 Q CA -0.883 54.943 55.803 0.037 0.000 0.787 64 Q CB 0.569 29.324 28.738 0.028 0.000 1.492 64 Q HN 0.458 nan 8.270 nan 0.000 0.498 65 L N 2.397 123.620 121.223 -0.001 0.000 2.325 65 L HA 0.141 4.480 4.340 -0.002 0.000 0.284 65 L C 0.485 177.350 176.870 -0.009 0.000 1.089 65 L CA 0.455 55.287 54.840 -0.015 0.000 0.836 65 L CB -0.004 42.044 42.059 -0.018 0.000 1.184 65 L HN 0.637 nan 8.230 nan 0.000 0.444 66 Q N 1.373 121.169 119.800 -0.007 0.000 2.481 66 Q HA -0.232 4.107 4.340 -0.002 0.000 0.272 66 Q C -0.180 175.834 176.000 0.023 0.000 1.157 66 Q CA 0.920 56.725 55.803 0.004 0.000 0.935 66 Q CB -1.123 27.611 28.738 -0.007 0.000 1.338 66 Q HN 0.900 nan 8.270 nan 0.000 0.494 67 S N -1.970 113.760 115.700 0.049 0.000 2.656 67 S HA 0.763 5.232 4.470 -0.002 0.000 0.265 67 S C -1.299 173.379 174.600 0.130 0.000 1.132 67 S CA -0.593 57.631 58.200 0.039 0.000 0.819 67 S CB 1.517 64.674 63.200 -0.072 0.000 1.119 67 S HN 0.549 nan 8.310 nan 0.000 0.476 68 Y N -1.277 119.017 120.300 -0.010 0.000 2.705 68 Y HA 0.881 5.430 4.550 -0.002 0.000 0.332 68 Y C -1.654 174.243 175.900 -0.003 0.000 1.221 68 Y CA -1.615 56.487 58.100 0.004 0.000 1.059 68 Y CB 0.781 39.245 38.460 0.006 0.000 1.298 68 Y HN 0.795 nan 8.280 nan 0.000 0.459 69 I N 1.718 122.374 120.570 0.144 0.000 2.533 69 I HA 0.457 4.627 4.170 -0.002 0.000 0.290 69 I C -1.188 175.016 176.117 0.144 0.000 1.056 69 I CA -0.757 60.541 61.300 -0.003 0.000 1.057 69 I CB 1.969 39.925 38.000 -0.072 0.000 1.240 69 I HN 0.682 nan 8.210 nan 0.000 0.423 70 c N 5.735 124.356 118.600 0.035 0.000 2.295 70 c HA 0.519 5.088 4.570 -0.002 0.000 0.331 70 c C -0.260 173.799 174.090 -0.052 0.000 1.280 70 c CA -0.472 55.927 56.329 0.118 0.000 1.746 70 c CB -0.152 42.438 42.510 0.134 0.000 2.328 70 c HN 0.403 nan 8.230 nan 0.000 0.521 71 F N 2.395 122.370 119.950 0.041 0.000 2.385 71 F HA 0.401 4.927 4.527 -0.002 0.000 0.360 71 F C 0.731 176.548 175.800 0.030 0.000 1.122 71 F CA -0.428 57.590 58.000 0.030 0.000 1.090 71 F CB 0.463 39.477 39.000 0.024 0.000 1.150 71 F HN 0.513 nan 8.300 nan 0.000 0.472 72 c N 3.963 122.652 118.600 0.149 0.000 2.351 72 c HA 0.576 5.145 4.570 -0.002 0.000 0.359 72 c C 0.623 174.806 174.090 0.155 0.000 1.193 72 c CA -1.281 55.127 56.329 0.132 0.000 2.270 72 c CB 0.867 43.453 42.510 0.126 0.000 2.369 72 c HN 0.649 nan 8.230 nan 0.000 0.553 73 L N 2.216 123.552 121.223 0.188 0.000 2.464 73 L HA 0.170 4.509 4.340 -0.002 0.000 0.264 73 L C -1.166 175.809 176.870 0.174 0.000 1.199 73 L CA -0.945 54.010 54.840 0.192 0.000 0.818 73 L CB 0.264 42.476 42.059 0.255 0.000 1.102 73 L HN 0.480 nan 8.230 nan 0.000 0.473 74 P HA -0.254 nan 4.420 nan 0.000 0.218 74 P C 0.749 178.019 177.300 -0.050 0.000 1.154 74 P CA 1.687 64.802 63.100 0.024 0.000 0.872 74 P CB 0.159 31.865 31.700 0.009 0.000 0.790 75 A N -3.042 119.682 122.820 -0.161 0.000 2.276 75 A HA 0.194 4.513 4.320 -0.002 0.000 0.212 75 A C 0.185 177.311 177.584 -0.763 0.000 1.230 75 A CA 0.323 52.085 52.037 -0.457 0.000 0.844 75 A CB -0.877 17.756 19.000 -0.611 0.000 0.860 75 A HN 0.070 nan 8.150 nan 0.000 0.486 76 F N -0.726 119.195 119.950 -0.048 0.000 2.603 76 F HA 0.565 5.091 4.527 -0.001 0.000 0.317 76 F C 0.218 175.998 175.800 -0.035 0.000 1.066 76 F CA -0.866 57.093 58.000 -0.069 0.000 0.941 76 F CB 1.686 40.618 39.000 -0.113 0.000 1.291 76 F HN 0.354 nan 8.300 nan 0.000 0.472 77 E N 0.117 120.422 120.200 0.176 0.000 2.460 77 E HA 0.795 5.144 4.350 -0.002 0.000 0.277 77 E C -0.742 175.906 176.600 0.081 0.000 1.010 77 E CA -1.429 55.026 56.400 0.091 0.000 0.838 77 E CB 2.215 31.944 29.700 0.047 0.000 1.448 77 E HN 1.063 nan 8.360 nan 0.000 0.462 78 G N 0.171 108.995 108.800 0.041 0.000 2.587 78 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.686 78 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.686 78 G C 0.126 175.034 174.900 0.013 0.000 1.236 78 G CA -0.070 45.049 45.100 0.032 0.000 0.820 78 G HN 0.681 nan 8.290 nan 0.000 0.645 79 R N 0.291 120.793 120.500 0.002 0.000 2.119 79 R HA -0.139 4.200 4.340 -0.002 0.000 0.246 79 R C 1.438 177.765 176.300 0.045 0.000 1.146 79 R CA 2.286 58.377 56.100 -0.015 0.000 0.962 79 R CB -0.232 30.052 30.300 -0.027 0.000 0.863 79 R HN 0.568 nan 8.270 nan 0.000 0.442 80 N N -1.228 117.514 118.700 0.071 0.000 2.338 80 N HA 0.164 4.904 4.740 -0.002 0.000 0.251 80 N C -0.739 174.790 175.510 0.032 0.000 1.199 80 N CA 0.148 53.254 53.050 0.093 0.000 0.879 80 N CB 0.895 39.439 38.487 0.096 0.000 1.159 80 N HN 0.181 nan 8.380 nan 0.000 0.514 81 c N 1.672 120.290 118.600 0.030 0.000 4.356 81 c HA -0.131 4.438 4.570 -0.002 0.000 0.296 81 c C 2.065 176.146 174.090 -0.015 0.000 1.424 81 c CA 0.892 57.229 56.329 0.013 0.000 2.000 81 c CB -2.024 40.455 42.510 -0.052 0.000 1.262 81 c HN 0.644 nan 8.230 nan 0.000 0.789 82 E N -0.046 120.181 120.200 0.044 0.000 2.435 82 E HA -0.050 4.299 4.350 -0.002 0.000 0.195 82 E C 0.303 177.031 176.600 0.213 0.000 1.029 82 E CA 0.791 57.244 56.400 0.087 0.000 0.865 82 E CB -0.102 29.646 29.700 0.081 0.000 0.833 82 E HN 0.677 nan 8.360 nan 0.000 0.510 83 T N 2.260 116.939 114.554 0.207 0.000 2.743 83 T HA 0.231 4.580 4.350 -0.002 0.000 0.293 83 T C -0.948 173.950 174.700 0.330 0.000 0.945 83 T CA -0.377 61.876 62.100 0.254 0.000 1.030 83 T CB 0.374 69.327 68.868 0.141 0.000 0.912 83 T HN 0.144 nan 8.240 nan 0.000 0.483 84 H N 2.413 121.592 119.070 0.181 0.000 2.782 84 H HA 0.246 4.801 4.556 -0.002 0.000 0.285 84 H C 1.260 176.553 175.328 -0.059 0.000 1.093 84 H CA -0.412 55.682 56.048 0.075 0.000 1.410 84 H CB 0.800 30.625 29.762 0.104 0.000 1.439 84 H HN 0.557 nan 8.280 nan 0.000 0.469 85 K N 1.776 122.118 120.400 -0.096 0.000 2.147 85 K HA -0.132 4.187 4.320 -0.002 0.000 0.205 85 K C 0.673 177.241 176.600 -0.053 0.000 1.049 85 K CA 1.229 57.471 56.287 -0.076 0.000 0.936 85 K CB 0.265 32.686 32.500 -0.131 0.000 0.722 85 K HN 0.600 nan 8.250 nan 0.000 0.446 86 D N 1.024 121.381 120.400 -0.072 0.000 2.350 86 D HA -0.100 4.539 4.640 -0.002 0.000 0.216 86 D C 0.576 176.878 176.300 0.004 0.000 0.968 86 D CA 0.981 54.960 54.000 -0.035 0.000 0.894 86 D CB 0.024 40.800 40.800 -0.040 0.000 0.909 86 D HN 0.176 nan 8.370 nan 0.000 0.520 87 D N 0.218 120.636 120.400 0.030 0.000 2.368 87 D HA 0.013 4.652 4.640 -0.002 0.000 0.218 87 D C 0.962 177.270 176.300 0.013 0.000 1.112 87 D CA 0.127 54.138 54.000 0.018 0.000 0.834 87 D CB 0.425 41.230 40.800 0.008 0.000 0.953 87 D HN 0.091 nan 8.370 nan 0.000 0.505 88 Q N 0.347 120.153 119.800 0.011 0.000 2.189 88 Q HA 0.120 4.459 4.340 -0.002 0.000 0.221 88 Q C 0.422 176.421 176.000 -0.001 0.000 0.848 88 Q CA -0.316 55.490 55.803 0.006 0.000 1.007 88 Q CB 0.553 29.295 28.738 0.008 0.000 1.116 88 Q HN 0.128 nan 8.270 nan 0.000 0.481 89 L N 2.657 123.879 121.223 -0.001 0.000 2.437 89 L HA 0.234 4.573 4.340 -0.002 0.000 0.243 89 L C -0.148 176.719 176.870 -0.005 0.000 1.346 89 L CA 0.016 54.854 54.840 -0.003 0.000 1.233 89 L CB -0.755 41.304 42.059 0.001 0.000 1.436 89 L HN 0.084 nan 8.230 nan 0.000 0.416 90 I N -2.969 117.595 120.570 -0.009 0.000 2.846 90 I HA 0.319 4.488 4.170 -0.002 0.000 0.307 90 I C 1.059 177.164 176.117 -0.019 0.000 1.053 90 I CA -1.009 60.281 61.300 -0.017 0.000 1.050 90 I CB 1.350 39.341 38.000 -0.016 0.000 1.239 90 I HN -0.022 nan 8.210 nan 0.000 0.439 91 c N 1.891 120.473 118.600 -0.030 0.000 2.411 91 c HA -0.130 4.439 4.570 -0.002 0.000 0.279 91 c C 2.588 176.668 174.090 -0.017 0.000 1.288 91 c CA 1.002 57.316 56.329 -0.026 0.000 1.764 91 c CB -0.883 41.602 42.510 -0.041 0.000 1.974 91 c HN 0.755 nan 8.230 nan 0.000 0.498 92 V N 1.783 121.686 119.914 -0.017 0.000 3.141 92 V HA 0.013 4.132 4.120 -0.002 0.000 0.265 92 V C 0.741 176.830 176.094 -0.008 0.000 1.126 92 V CA 1.344 63.636 62.300 -0.012 0.000 1.141 92 V CB -0.579 31.236 31.823 -0.012 0.000 0.743 92 V HN 0.609 nan 8.190 nan 0.000 0.492 93 N N 1.922 120.617 118.700 -0.008 0.000 2.558 93 N HA 0.105 4.844 4.740 -0.002 0.000 0.233 93 N C 0.042 175.548 175.510 -0.006 0.000 1.038 93 N CA -0.005 53.042 53.050 -0.006 0.000 0.934 93 N CB -0.104 38.380 38.487 -0.006 0.000 1.175 93 N HN 0.277 nan 8.380 nan 0.000 0.512 94 E N 2.065 122.261 120.200 -0.005 0.000 2.269 94 E HA -0.324 4.025 4.350 -0.002 0.000 0.223 94 E C -0.155 176.443 176.600 -0.004 0.000 1.244 94 E CA 0.522 56.919 56.400 -0.005 0.000 0.713 94 E CB -1.647 28.049 29.700 -0.006 0.000 1.178 94 E HN 0.847 nan 8.360 nan 0.000 0.370 95 N N -0.934 117.765 118.700 -0.001 0.000 2.714 95 N HA -0.270 4.469 4.740 -0.002 0.000 0.250 95 N C 0.700 176.210 175.510 0.001 0.000 1.117 95 N CA 2.365 55.417 53.050 0.003 0.000 0.719 95 N CB -1.111 37.381 38.487 0.008 0.000 1.081 95 N HN 0.847 nan 8.380 nan 0.000 0.557 96 G N -1.682 107.115 108.800 -0.004 0.000 2.203 96 G HA2 -0.047 3.912 3.960 -0.002 0.000 0.263 96 G HA3 -0.047 3.912 3.960 -0.002 0.000 0.263 96 G C 1.516 176.415 174.900 -0.002 0.000 1.012 96 G CA 1.106 46.203 45.100 -0.005 0.000 0.749 96 G HN 1.747 nan 8.290 nan 0.000 0.512 97 G N -2.496 106.302 108.800 -0.003 0.000 2.184 97 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.264 97 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.264 97 G C 0.726 175.623 174.900 -0.004 0.000 0.975 97 G CA 0.764 45.861 45.100 -0.004 0.000 0.642 97 G HN 1.580 nan 8.290 nan 0.000 0.536 98 c N 0.464 119.063 118.600 -0.001 0.000 2.601 98 c HA 0.453 5.022 4.570 -0.002 0.000 0.409 98 c C 1.944 176.022 174.090 -0.020 0.000 1.293 98 c CA 0.371 56.698 56.329 -0.003 0.000 2.101 98 c CB 1.148 43.666 42.510 0.013 0.000 2.639 98 c HN 0.643 nan 8.230 nan 0.000 0.592 99 E N 0.922 121.098 120.200 -0.039 0.000 2.072 99 E HA -0.150 4.199 4.350 -0.002 0.000 0.191 99 E C 1.419 177.952 176.600 -0.111 0.000 0.985 99 E CA 1.464 57.824 56.400 -0.068 0.000 0.801 99 E CB 0.246 29.901 29.700 -0.075 0.000 0.750 99 E HN 0.794 nan 8.360 nan 0.000 0.452 100 Q N -1.356 118.358 119.800 -0.144 0.000 2.160 100 Q HA 0.141 4.480 4.340 -0.002 0.000 0.166 100 Q C -0.270 175.685 176.000 -0.075 0.000 0.592 100 Q CA -0.360 55.295 55.803 -0.247 0.000 0.711 100 Q CB 0.322 28.751 28.738 -0.516 0.000 1.157 100 Q HN 0.082 nan 8.270 nan 0.000 0.463 101 Y N 0.185 120.466 120.300 -0.032 0.000 2.320 101 Y HA 0.400 4.949 4.550 -0.002 0.000 0.324 101 Y C -0.133 175.753 175.900 -0.024 0.000 1.190 101 Y CA -1.890 56.196 58.100 -0.022 0.000 1.215 101 Y CB 1.212 39.664 38.460 -0.014 0.000 1.221 101 Y HN 0.285 nan 8.280 nan 0.000 0.486 102 c N 1.608 120.293 118.600 0.142 0.000 2.498 102 c HA 0.825 5.394 4.570 -0.002 0.000 0.316 102 c C -0.731 173.343 174.090 -0.026 0.000 1.209 102 c CA -0.321 56.033 56.329 0.041 0.000 1.518 102 c CB 0.397 42.917 42.510 0.016 0.000 2.147 102 c HN 0.807 nan 8.230 nan 0.000 0.483 103 S N 4.388 120.036 115.700 -0.087 0.000 2.707 103 S HA 0.396 4.865 4.470 -0.002 0.000 0.303 103 S C -1.081 173.238 174.600 -0.469 0.000 1.132 103 S CA -0.450 57.612 58.200 -0.229 0.000 1.046 103 S CB 0.946 64.036 63.200 -0.183 0.000 1.004 103 S HN 0.819 nan 8.310 nan 0.000 0.483 104 D N 2.193 122.365 120.400 -0.379 0.000 2.339 104 D HA 0.207 4.846 4.640 -0.002 0.000 0.245 104 D C -0.353 175.634 176.300 -0.523 0.000 1.115 104 D CA 0.257 54.057 54.000 -0.333 0.000 0.917 104 D CB 0.494 41.205 40.800 -0.149 0.000 1.192 104 D HN 0.507 nan 8.370 nan 0.000 0.428 105 H N 0.484 119.553 119.070 -0.001 0.000 2.974 105 H HA 0.133 4.688 4.556 -0.002 0.000 0.285 105 H C -0.117 175.210 175.328 -0.002 0.000 1.227 105 H CA -0.508 55.538 56.048 -0.002 0.000 1.569 105 H CB 0.653 30.415 29.762 0.000 0.000 1.648 105 H HN 0.244 nan 8.280 nan 0.000 0.521 106 T N -0.887 113.721 114.554 0.091 0.000 2.934 106 T HA 0.295 4.644 4.350 -0.002 0.000 0.306 106 T C 1.426 176.158 174.700 0.053 0.000 1.042 106 T CA 0.797 62.927 62.100 0.051 0.000 1.145 106 T CB 1.016 69.903 68.868 0.031 0.000 0.982 106 T HN 0.838 nan 8.240 nan 0.000 0.544 107 G N 1.702 110.523 108.800 0.035 0.000 2.317 107 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.227 107 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.227 107 G C 0.416 175.332 174.900 0.026 0.000 1.042 107 G CA 0.764 45.879 45.100 0.025 0.000 0.623 107 G HN 1.211 nan 8.290 nan 0.000 0.509 108 T N -0.727 113.854 114.554 0.046 0.000 2.511 108 T HA 0.623 4.972 4.350 -0.002 0.000 0.209 108 T C -0.466 174.271 174.700 0.062 0.000 0.805 108 T CA 0.731 62.856 62.100 0.042 0.000 1.241 108 T CB 1.160 70.044 68.868 0.027 0.000 1.785 108 T HN 0.445 nan 8.240 nan 0.000 0.492 109 K N 0.736 121.182 120.400 0.076 0.000 2.208 109 K HA 0.598 4.917 4.320 -0.002 0.000 0.247 109 K C -0.385 176.303 176.600 0.147 0.000 0.953 109 K CA -0.941 55.395 56.287 0.081 0.000 0.837 109 K CB 1.157 33.689 32.500 0.053 0.000 1.131 109 K HN 0.571 nan 8.250 nan 0.000 0.431 110 R N 0.720 121.271 120.500 0.086 0.000 2.694 110 R HA 0.194 4.533 4.340 -0.002 0.000 0.268 110 R C -0.694 175.677 176.300 0.118 0.000 1.061 110 R CA -0.151 55.980 56.100 0.052 0.000 1.133 110 R CB 0.587 30.875 30.300 -0.019 0.000 1.020 110 R HN 0.559 nan 8.270 nan 0.000 0.475 111 S N 0.460 116.235 115.700 0.126 0.000 2.638 111 S HA 0.698 5.167 4.470 -0.002 0.000 0.302 111 S C -0.571 174.077 174.600 0.079 0.000 1.096 111 S CA -0.989 57.295 58.200 0.141 0.000 0.953 111 S CB 1.170 64.518 63.200 0.246 0.000 1.107 111 S HN 0.688 nan 8.310 nan 0.000 0.503 112 c N 0.852 119.496 118.600 0.073 0.000 2.529 112 c HA 0.841 5.410 4.570 -0.002 0.000 0.329 112 c C 0.421 174.557 174.090 0.078 0.000 1.194 112 c CA -0.701 55.665 56.329 0.062 0.000 1.779 112 c CB 1.207 43.738 42.510 0.036 0.000 2.322 112 c HN 0.977 nan 8.230 nan 0.000 0.500 113 R N 0.115 120.674 120.500 0.099 0.000 2.869 113 R HA 0.805 5.144 4.340 -0.002 0.000 0.263 113 R C -1.503 174.828 176.300 0.051 0.000 1.066 113 R CA -0.422 55.747 56.100 0.115 0.000 0.960 113 R CB 1.568 31.981 30.300 0.188 0.000 1.221 113 R HN 0.745 nan 8.270 nan 0.000 0.474 114 c N -0.304 118.316 118.600 0.033 0.000 2.971 114 c HA 0.442 5.011 4.570 -0.002 0.000 0.310 114 c C -0.086 173.958 174.090 -0.076 0.000 1.285 114 c CA -0.871 55.384 56.329 -0.123 0.000 1.593 114 c CB 1.465 43.964 42.510 -0.018 0.000 2.076 114 c HN 0.702 nan 8.230 nan 0.000 0.472 115 H N 0.953 119.813 119.070 -0.349 0.000 2.679 115 H HA 0.187 4.743 4.556 -0.001 0.000 0.369 115 H C -0.091 175.324 175.328 0.146 0.000 1.178 115 H CA 0.503 56.500 56.048 -0.085 0.000 1.419 115 H CB 0.714 30.353 29.762 -0.206 0.000 1.458 115 H HN 0.683 nan 8.280 nan 0.000 0.605 116 E N 0.442 120.667 120.200 0.043 0.000 2.481 116 E HA 0.207 4.556 4.350 -0.002 0.000 0.263 116 E C 1.142 177.978 176.600 0.393 0.000 0.992 116 E CA 1.247 57.755 56.400 0.180 0.000 0.938 116 E CB 0.085 29.824 29.700 0.066 0.000 0.933 116 E HN 0.837 nan 8.360 nan 0.000 0.453 117 G N 0.789 109.707 108.800 0.197 0.000 2.175 117 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.244 117 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.244 117 G C -0.489 174.340 174.900 -0.118 0.000 0.982 117 G CA 0.013 45.141 45.100 0.047 0.000 0.641 117 G HN 0.367 nan 8.290 nan 0.000 0.527 118 Y N 0.414 120.744 120.300 0.050 0.000 2.576 118 Y HA 0.683 5.231 4.550 -0.002 0.000 0.346 118 Y C 0.382 176.290 175.900 0.013 0.000 1.018 118 Y CA -0.460 57.651 58.100 0.018 0.000 1.050 118 Y CB 2.331 40.791 38.460 -0.000 0.000 1.280 118 Y HN 0.546 nan 8.280 nan 0.000 0.474 119 S N 1.259 117.062 115.700 0.172 0.000 2.536 119 S HA 0.600 5.069 4.470 -0.002 0.000 0.287 119 S C -1.551 173.098 174.600 0.082 0.000 1.101 119 S CA -0.841 57.417 58.200 0.097 0.000 0.950 119 S CB 1.679 64.912 63.200 0.055 0.000 1.056 119 S HN 0.613 nan 8.310 nan 0.000 0.481 120 L N 3.619 124.878 121.223 0.059 0.000 2.410 120 L HA 0.416 4.755 4.340 -0.002 0.000 0.273 120 L C -0.226 176.665 176.870 0.035 0.000 1.144 120 L CA -0.117 54.748 54.840 0.042 0.000 0.863 120 L CB -0.245 41.838 42.059 0.039 0.000 1.140 120 L HN 0.797 nan 8.230 nan 0.000 0.463 121 L N 4.599 125.840 121.223 0.030 0.000 2.505 121 L HA 0.258 4.597 4.340 -0.002 0.000 0.226 121 L C 1.750 178.631 176.870 0.019 0.000 1.211 121 L CA 0.107 54.961 54.840 0.023 0.000 0.828 121 L CB 0.098 42.169 42.059 0.020 0.000 1.331 121 L HN 0.846 nan 8.230 nan 0.000 0.513 122 A N 0.382 123.211 122.820 0.014 0.000 1.930 122 A HA -0.191 4.128 4.320 -0.002 0.000 0.217 122 A C 1.647 179.238 177.584 0.012 0.000 1.175 122 A CA 1.555 53.600 52.037 0.012 0.000 0.627 122 A CB -0.734 18.272 19.000 0.009 0.000 0.815 122 A HN 0.929 nan 8.150 nan 0.000 0.443 123 D N -1.229 119.178 120.400 0.011 0.000 2.384 123 D HA 0.112 4.751 4.640 -0.002 0.000 0.222 123 D C 1.293 177.600 176.300 0.012 0.000 0.976 123 D CA 1.182 55.188 54.000 0.010 0.000 0.915 123 D CB -0.974 39.830 40.800 0.007 0.000 0.896 123 D HN 0.885 nan 8.370 nan 0.000 0.523 124 G N -0.488 108.321 108.800 0.015 0.000 2.189 124 G HA2 -0.328 3.631 3.960 -0.002 0.000 0.267 124 G HA3 -0.328 3.631 3.960 -0.002 0.000 0.267 124 G C 0.962 175.874 174.900 0.019 0.000 0.975 124 G CA 1.482 46.594 45.100 0.020 0.000 0.644 124 G HN 1.074 nan 8.290 nan 0.000 0.537 125 V N -4.448 115.473 119.914 0.012 0.000 3.368 125 V HA 0.568 4.687 4.120 -0.002 0.000 0.255 125 V C 1.074 177.165 176.094 -0.006 0.000 1.466 125 V CA 1.136 63.439 62.300 0.005 0.000 1.095 125 V CB 0.481 32.306 31.823 0.003 0.000 0.899 125 V HN 0.366 nan 8.190 nan 0.000 0.440 126 S N 0.403 116.102 115.700 -0.001 0.000 2.632 126 S HA 0.635 5.104 4.470 -0.002 0.000 0.271 126 S C -0.275 174.327 174.600 0.002 0.000 1.260 126 S CA -0.108 58.089 58.200 -0.005 0.000 1.010 126 S CB 1.360 64.562 63.200 0.004 0.000 0.965 126 S HN 0.660 nan 8.310 nan 0.000 0.534 127 c N 1.353 119.953 118.600 0.001 0.000 2.563 127 c HA 0.837 5.406 4.570 -0.002 0.000 0.314 127 c C 0.473 174.648 174.090 0.142 0.000 1.199 127 c CA -0.684 55.673 56.329 0.046 0.000 1.564 127 c CB 1.395 43.870 42.510 -0.059 0.000 2.173 127 c HN 0.830 nan 8.230 nan 0.000 0.485 128 T N 2.678 117.347 114.554 0.191 0.000 2.893 128 T HA 0.563 4.912 4.350 -0.002 0.000 0.293 128 T C -2.936 171.823 174.700 0.099 0.000 1.027 128 T CA -1.336 60.855 62.100 0.152 0.000 0.988 128 T CB 1.490 70.392 68.868 0.058 0.000 1.043 128 T HN 0.379 nan 8.240 nan 0.000 0.461 129 P HA 0.160 nan 4.420 nan 0.000 0.266 129 P C 0.506 177.683 177.300 -0.205 0.000 1.195 129 P CA 0.032 62.907 63.100 -0.376 0.000 0.768 129 P CB 0.523 32.020 31.700 -0.338 0.000 0.838 130 T N -1.412 113.013 114.554 -0.216 0.000 3.044 130 T HA 0.330 4.680 4.350 -0.002 0.000 0.260 130 T C 0.404 175.036 174.700 -0.114 0.000 1.019 130 T CA -0.126 61.906 62.100 -0.113 0.000 0.921 130 T CB -0.471 68.361 68.868 -0.059 0.000 1.053 130 T HN 0.251 nan 8.240 nan 0.000 0.533 131 V N -2.328 117.489 119.914 -0.162 0.000 3.141 131 V HA 0.591 4.710 4.120 -0.002 0.000 0.312 131 V C 1.167 177.152 176.094 -0.181 0.000 1.157 131 V CA -1.034 61.187 62.300 -0.132 0.000 1.041 131 V CB 2.000 33.769 31.823 -0.090 0.000 1.071 131 V HN 0.112 nan 8.190 nan 0.000 0.441 132 E N 0.191 120.268 120.200 -0.204 0.000 2.077 132 E HA -0.102 4.247 4.350 -0.002 0.000 0.193 132 E C -0.321 175.952 176.600 -0.544 0.000 0.989 132 E CA 1.496 57.657 56.400 -0.398 0.000 0.800 132 E CB 0.058 29.463 29.700 -0.492 0.000 0.746 132 E HN 0.753 nan 8.360 nan 0.000 0.452 133 Y N 1.243 121.502 120.300 -0.069 0.000 2.748 133 Y HA 0.315 4.865 4.550 -0.000 0.000 0.359 133 Y C -2.135 173.715 175.900 -0.082 0.000 1.030 133 Y CA -2.756 55.306 58.100 -0.063 0.000 1.169 133 Y CB 0.892 39.330 38.460 -0.036 0.000 1.127 133 Y HN 0.069 nan 8.280 nan 0.000 0.644 134 P HA 0.125 nan 4.420 nan 0.000 0.272 134 P C 0.204 177.519 177.300 0.026 0.000 1.223 134 P CA -0.292 62.726 63.100 -0.137 0.000 0.784 134 P CB 1.151 32.522 31.700 -0.549 0.000 0.923 135 C N -0.737 118.605 119.300 0.070 0.000 2.727 135 C HA 0.553 5.012 4.460 -0.002 0.000 0.401 135 C C 1.634 176.664 174.990 0.068 0.000 1.294 135 C CA 0.472 59.515 59.018 0.043 0.000 2.134 135 C CB -1.043 26.664 27.740 -0.056 0.000 2.724 135 C HN 1.001 nan 8.230 nan 0.000 0.677 136 G N 1.421 110.230 108.800 0.016 0.000 2.168 136 G HA2 -0.174 3.785 3.960 -0.002 0.000 0.257 136 G HA3 -0.174 3.785 3.960 -0.002 0.000 0.257 136 G C -0.182 174.746 174.900 0.047 0.000 0.997 136 G CA 0.622 45.728 45.100 0.011 0.000 0.708 136 G HN 0.894 nan 8.290 nan 0.000 0.520 137 K N -0.301 120.141 120.400 0.069 0.000 2.318 137 K HA 0.640 4.959 4.320 -0.002 0.000 0.249 137 K C 0.008 176.642 176.600 0.057 0.000 0.942 137 K CA -0.913 55.416 56.287 0.071 0.000 0.808 137 K CB 1.831 34.387 32.500 0.093 0.000 1.189 137 K HN 0.167 nan 8.250 nan 0.000 0.428 138 I N 4.610 125.207 120.570 0.046 0.000 2.347 138 I HA 0.152 4.321 4.170 -0.002 0.000 0.283 138 I C -1.575 174.572 176.117 0.051 0.000 1.058 138 I CA -2.158 59.165 61.300 0.038 0.000 1.202 138 I CB 1.253 39.266 38.000 0.021 0.000 1.386 138 I HN 0.236 nan 8.210 nan 0.000 0.475 139 P HA -0.258 nan 4.420 nan 0.000 0.217 139 P C 1.760 179.100 177.300 0.067 0.000 1.162 139 P CA 1.748 64.912 63.100 0.108 0.000 0.901 139 P CB 0.023 31.841 31.700 0.197 0.000 0.793 140 I N -4.722 115.877 120.570 0.048 0.000 2.850 140 I HA -0.123 4.046 4.170 -0.002 0.000 0.266 140 I C 1.586 177.717 176.117 0.024 0.000 1.257 140 I CA 1.562 62.881 61.300 0.032 0.000 1.465 140 I CB -0.693 37.319 38.000 0.019 0.000 1.091 140 I HN -0.059 nan 8.210 nan 0.000 0.467 141 L N -0.139 121.099 121.223 0.025 0.000 2.575 141 L HA 0.282 4.621 4.340 -0.002 0.000 0.228 141 L C 1.371 178.252 176.870 0.019 0.000 1.075 141 L CA -0.080 54.771 54.840 0.018 0.000 0.867 141 L CB -0.153 41.916 42.059 0.016 0.000 1.097 141 L HN 0.135 nan 8.230 nan 0.000 0.485 142 E N 0.000 120.215 120.200 0.025 0.000 2.725 142 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 142 E CA 0.000 56.413 56.400 0.021 0.000 0.976 142 E CB 0.000 29.716 29.700 0.026 0.000 0.812 142 E HN 0.000 nan 8.360 nan 0.000 0.440