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 2atr_1_A DATA FIRST_RESID 2 DATA SEQUENCE ITIKKQEIVK LEDVLHLYQA VGWTNXXXXX EXLEQALSHS LVIYLALDGD DATA SEQUENCE AVVGLIRLVG DGFSSVFVQD LIVLPSYQRQ GIGSSLXKEA LGNFKEAYQV DATA SEQUENCE QLATEETEKN VGFYRSXGFE ILSTYDCTGX IWINRE 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.127 176.117 0.017 0.000 1.063 2 I CA 0.000 61.313 61.300 0.022 0.000 1.566 2 I CB 0.000 38.009 38.000 0.015 0.000 1.214 3 T N 5.847 120.407 114.554 0.011 0.000 2.794 3 T HA 0.650 5.001 4.350 0.001 0.000 0.280 3 T C -0.364 174.353 174.700 0.029 0.000 0.987 3 T CA -0.393 61.719 62.100 0.020 0.000 0.993 3 T CB 1.043 69.921 68.868 0.017 0.000 0.939 3 T HN 0.184 nan 8.240 nan 0.000 0.449 4 I N 3.599 124.200 120.570 0.052 0.000 2.330 4 I HA 0.424 4.595 4.170 0.001 0.000 0.289 4 I C 0.195 176.396 176.117 0.140 0.000 1.001 4 I CA -0.629 60.730 61.300 0.097 0.000 1.193 4 I CB 1.056 39.109 38.000 0.089 0.000 1.345 4 I HN 0.481 nan 8.210 nan 0.000 0.461 5 K N 5.114 125.594 120.400 0.134 0.000 2.463 5 K HA 0.334 4.655 4.320 0.001 0.000 0.255 5 K C -0.293 176.269 176.600 -0.063 0.000 0.942 5 K CA -0.815 55.507 56.287 0.058 0.000 0.814 5 K CB 2.593 35.098 32.500 0.009 0.000 1.122 5 K HN 0.398 nan 8.250 nan 0.000 0.425 6 K N 2.350 122.581 120.400 -0.282 0.000 2.448 6 K HA -0.016 4.304 4.320 0.001 0.000 0.278 6 K C -0.572 175.819 176.600 -0.349 0.000 1.009 6 K CA 0.283 56.128 56.287 -0.737 0.000 0.995 6 K CB 0.624 32.721 32.500 -0.672 0.000 0.917 6 K HN 0.347 nan 8.250 nan 0.000 0.481 7 Q N 2.178 121.784 119.800 -0.322 0.000 2.333 7 Q HA 0.103 4.444 4.340 0.001 0.000 0.267 7 Q C -0.150 175.775 176.000 -0.125 0.000 1.012 7 Q CA -0.221 55.487 55.803 -0.158 0.000 0.824 7 Q CB 1.696 30.373 28.738 -0.101 0.000 1.290 7 Q HN 0.715 nan 8.270 nan 0.000 0.449 8 E N 3.300 123.449 120.200 -0.085 0.000 2.132 8 E HA 0.155 4.506 4.350 0.001 0.000 0.193 8 E C -0.120 176.452 176.600 -0.046 0.000 0.951 8 E CA 0.403 56.766 56.400 -0.061 0.000 0.843 8 E CB 0.535 30.204 29.700 -0.050 0.000 0.807 8 E HN 0.423 nan 8.360 nan 0.000 0.467 9 I N 2.351 122.896 120.570 -0.041 0.000 2.362 9 I HA 0.234 4.405 4.170 0.001 0.000 0.289 9 I C -1.008 175.093 176.117 -0.027 0.000 0.994 9 I CA -1.022 60.257 61.300 -0.035 0.000 1.158 9 I CB 2.216 40.197 38.000 -0.031 0.000 1.315 9 I HN -0.127 nan 8.210 nan 0.000 0.451 10 V N 6.457 126.358 119.914 -0.022 0.000 2.407 10 V HA 0.355 4.476 4.120 0.001 0.000 0.291 10 V C -0.014 176.076 176.094 -0.006 0.000 1.018 10 V CA -0.896 61.401 62.300 -0.005 0.000 0.842 10 V CB 1.481 33.309 31.823 0.009 0.000 0.996 10 V HN 0.620 nan 8.190 nan 0.000 0.426 11 K N 2.582 122.983 120.400 0.001 0.000 2.143 11 K HA 0.336 4.656 4.320 0.001 0.000 0.272 11 K C 0.767 177.374 176.600 0.011 0.000 1.001 11 K CA -0.706 55.581 56.287 -0.001 0.000 0.915 11 K CB 1.754 34.255 32.500 0.002 0.000 1.047 11 K HN 0.506 nan 8.250 nan 0.000 0.458 12 L N 3.572 124.790 121.223 -0.008 0.000 2.042 12 L HA -0.196 4.144 4.340 0.001 0.000 0.210 12 L C 1.366 178.253 176.870 0.028 0.000 1.076 12 L CA 1.996 56.827 54.840 -0.015 0.000 0.749 12 L CB -0.402 41.613 42.059 -0.073 0.000 0.893 12 L HN 0.663 nan 8.230 nan 0.000 0.432 13 E N -0.003 120.215 120.200 0.030 0.000 2.114 13 E HA -0.248 4.103 4.350 0.001 0.000 0.199 13 E C 1.771 178.427 176.600 0.094 0.000 1.008 13 E CA 1.736 58.169 56.400 0.054 0.000 0.810 13 E CB -0.465 29.257 29.700 0.036 0.000 0.739 13 E HN 0.589 nan 8.360 nan 0.000 0.456 14 D N -0.350 120.102 120.400 0.087 0.000 2.312 14 D HA -0.072 4.569 4.640 0.001 0.000 0.211 14 D C 1.592 178.024 176.300 0.220 0.000 0.964 14 D CA 1.216 55.287 54.000 0.118 0.000 0.877 14 D CB 0.372 41.215 40.800 0.072 0.000 0.924 14 D HN 0.320 nan 8.370 nan 0.000 0.515 15 V N -2.106 117.912 119.914 0.174 0.000 3.432 15 V HA 0.173 4.294 4.120 0.001 0.000 0.298 15 V C 1.832 177.984 176.094 0.097 0.000 1.464 15 V CA -0.237 62.126 62.300 0.104 0.000 1.046 15 V CB -0.015 31.881 31.823 0.121 0.000 0.887 15 V HN -0.083 nan 8.190 nan 0.000 0.441 16 L N 2.545 123.871 121.223 0.173 0.000 2.079 16 L HA -0.145 4.195 4.340 0.001 0.000 0.210 16 L C 2.856 179.808 176.870 0.136 0.000 1.081 16 L CA 2.809 57.734 54.840 0.141 0.000 0.752 16 L CB -0.978 41.130 42.059 0.080 0.000 0.896 16 L HN 0.741 nan 8.230 nan 0.000 0.433 17 H N -1.037 118.082 119.070 0.082 0.000 2.426 17 H HA -0.198 4.359 4.556 0.001 0.000 0.298 17 H C 2.065 177.418 175.328 0.041 0.000 1.107 17 H CA 1.988 58.076 56.048 0.066 0.000 1.298 17 H CB -0.886 28.904 29.762 0.046 0.000 1.377 17 H HN 0.433 nan 8.280 nan 0.000 0.519 18 L N -0.346 120.517 121.223 -0.601 0.000 2.027 18 L HA -0.170 4.171 4.340 0.001 0.000 0.206 18 L C 2.727 179.417 176.870 -0.301 0.000 1.074 18 L CA 1.417 55.967 54.840 -0.485 0.000 0.745 18 L CB -0.688 41.002 42.059 -0.614 0.000 0.898 18 L HN 0.127 nan 8.230 nan 0.000 0.433 19 Y N 0.285 120.489 120.300 -0.160 0.000 2.145 19 Y HA -0.273 4.278 4.550 0.001 0.000 0.286 19 Y C 2.843 178.713 175.900 -0.049 0.000 1.145 19 Y CA 1.266 59.292 58.100 -0.122 0.000 1.148 19 Y CB -0.579 37.763 38.460 -0.196 0.000 0.981 19 Y HN 0.159 nan 8.280 nan 0.000 0.507 20 Q N -0.121 119.767 119.800 0.147 0.000 2.096 20 Q HA -0.268 4.073 4.340 0.001 0.000 0.208 20 Q C 2.427 178.520 176.000 0.155 0.000 0.993 20 Q CA 1.729 57.667 55.803 0.226 0.000 0.862 20 Q CB -0.493 28.395 28.738 0.250 0.000 0.915 20 Q HN 0.544 nan 8.270 nan 0.000 0.416 21 A N 0.306 123.172 122.820 0.077 0.000 2.225 21 A HA -0.081 4.240 4.320 0.001 0.000 0.215 21 A C 1.842 179.448 177.584 0.036 0.000 1.164 21 A CA 1.458 53.523 52.037 0.047 0.000 0.710 21 A CB -0.285 18.717 19.000 0.003 0.000 0.780 21 A HN 0.348 nan 8.150 nan 0.000 0.473 22 V N -4.948 114.996 119.914 0.049 0.000 3.432 22 V HA 0.469 4.590 4.120 0.001 0.000 0.298 22 V C 1.299 177.451 176.094 0.096 0.000 1.464 22 V CA 0.538 62.868 62.300 0.049 0.000 1.046 22 V CB -0.461 31.362 31.823 0.001 0.000 0.887 22 V HN 0.261 nan 8.190 nan 0.000 0.441 23 G N 0.421 109.315 108.800 0.157 0.000 2.832 23 G HA2 0.266 4.226 3.960 0.001 0.000 0.187 23 G HA3 0.266 4.226 3.960 0.001 0.000 0.187 23 G C -0.383 174.676 174.900 0.265 0.000 1.817 23 G CA 0.280 45.534 45.100 0.255 0.000 0.896 23 G HN 0.653 nan 8.290 nan 0.000 0.453 24 W N 0.460 121.791 121.300 0.052 0.000 4.199 24 W HA 0.375 5.036 4.660 0.001 0.000 0.288 24 W C -1.232 175.300 176.519 0.021 0.000 1.244 24 W CA -0.225 57.147 57.345 0.045 0.000 1.309 24 W CB 0.786 30.273 29.460 0.045 0.000 1.199 24 W HN 1.094 nan 8.180 nan 0.000 0.485 25 T N 1.670 117.069 114.554 1.409 0.000 1.661 25 T HA -0.112 4.239 4.350 0.001 0.000 0.658 25 T C -1.047 173.726 174.700 0.122 0.000 0.938 25 T CA -0.601 61.738 62.100 0.399 0.000 3.467 25 T CB -1.098 67.921 68.868 0.252 0.000 2.043 25 T HN 0.708 nan 8.240 nan 0.000 0.472 35 E N -0.052 120.059 120.200 -0.149 0.000 2.049 35 E HA -0.265 4.086 4.350 0.001 0.000 0.198 35 E C 1.561 178.140 176.600 -0.036 0.000 1.007 35 E CA 2.199 58.546 56.400 -0.088 0.000 0.809 35 E CB 0.123 29.783 29.700 -0.067 0.000 0.749 35 E HN 0.515 nan 8.360 nan 0.000 0.450 36 Q N -0.306 119.492 119.800 -0.003 0.000 2.084 36 Q HA -0.146 4.195 4.340 0.001 0.000 0.202 36 Q C 2.181 178.278 176.000 0.162 0.000 0.978 36 Q CA 1.327 57.181 55.803 0.086 0.000 0.844 36 Q CB -0.493 28.289 28.738 0.073 0.000 0.898 36 Q HN 0.345 nan 8.270 nan 0.000 0.426 37 A N 1.289 124.149 122.820 0.066 0.000 1.892 37 A HA -0.176 4.144 4.320 0.001 0.000 0.218 37 A C 2.275 179.894 177.584 0.058 0.000 1.188 37 A CA 1.363 53.443 52.037 0.072 0.000 0.631 37 A CB -0.917 18.080 19.000 -0.005 0.000 0.822 37 A HN 0.344 nan 8.150 nan 0.000 0.447 38 L N -0.358 120.863 121.223 -0.002 0.000 2.189 38 L HA -0.181 4.160 4.340 0.001 0.000 0.214 38 L C 2.449 179.290 176.870 -0.049 0.000 1.097 38 L CA 1.390 56.221 54.840 -0.015 0.000 0.764 38 L CB -0.287 41.754 42.059 -0.030 0.000 0.900 38 L HN 0.313 nan 8.230 nan 0.000 0.436 39 S N -2.270 113.360 115.700 -0.117 0.000 2.528 39 S HA 0.019 4.490 4.470 0.001 0.000 0.219 39 S C 1.015 175.350 174.600 -0.442 0.000 0.985 39 S CA 0.284 58.302 58.200 -0.303 0.000 0.914 39 S CB -0.045 62.872 63.200 -0.471 0.000 0.776 39 S HN 0.441 nan 8.310 nan 0.000 0.526 40 H N 0.504 119.579 119.070 0.009 0.000 2.510 40 H HA 0.426 4.982 4.556 0.001 0.000 0.266 40 H C -0.206 175.136 175.328 0.023 0.000 1.146 40 H CA -0.206 55.852 56.048 0.016 0.000 0.993 40 H CB 0.372 30.140 29.762 0.009 0.000 1.727 40 H HN 0.144 nan 8.280 nan 0.000 0.590 41 S N 0.151 115.900 115.700 0.081 0.000 2.722 41 S HA 0.294 4.765 4.470 0.001 0.000 0.292 41 S C 1.609 176.253 174.600 0.073 0.000 1.135 41 S CA -0.693 57.552 58.200 0.074 0.000 1.003 41 S CB 1.929 65.168 63.200 0.064 0.000 1.067 41 S HN 0.195 nan 8.310 nan 0.000 0.546 42 L N 0.701 121.966 121.223 0.069 0.000 2.095 42 L HA 0.256 4.596 4.340 0.001 0.000 0.204 42 L C 0.243 177.219 176.870 0.176 0.000 1.080 42 L CA 0.750 55.653 54.840 0.104 0.000 0.759 42 L CB 0.082 42.128 42.059 -0.022 0.000 0.914 42 L HN 0.323 nan 8.230 nan 0.000 0.439 43 V N -0.391 119.623 119.914 0.167 0.000 3.077 43 V HA 0.425 4.546 4.120 0.001 0.000 0.299 43 V C -1.630 174.562 176.094 0.163 0.000 1.276 43 V CA -0.564 61.854 62.300 0.196 0.000 0.993 43 V CB 2.787 34.843 31.823 0.387 0.000 1.076 43 V HN -0.054 nan 8.190 nan 0.000 0.434 44 I N 5.320 125.942 120.570 0.087 0.000 2.533 44 I HA 0.526 4.697 4.170 0.001 0.000 0.290 44 I C -1.493 174.627 176.117 0.005 0.000 1.056 44 I CA -0.481 60.875 61.300 0.094 0.000 1.057 44 I CB 2.162 40.189 38.000 0.045 0.000 1.240 44 I HN 0.514 nan 8.210 nan 0.000 0.423 45 Y N 5.607 125.929 120.300 0.037 0.000 2.429 45 Y HA 0.656 5.206 4.550 0.001 0.000 0.342 45 Y C -0.301 175.601 175.900 0.003 0.000 1.004 45 Y CA -0.827 57.286 58.100 0.022 0.000 1.075 45 Y CB 1.872 40.349 38.460 0.028 0.000 1.214 45 Y HN 0.251 nan 8.280 nan 0.000 0.455 46 L N 2.573 123.862 121.223 0.110 0.000 2.330 46 L HA 0.822 5.163 4.340 0.001 0.000 0.271 46 L C -0.331 176.566 176.870 0.045 0.000 1.013 46 L CA -1.225 53.644 54.840 0.049 0.000 0.816 46 L CB 1.723 43.791 42.059 0.015 0.000 1.287 46 L HN 0.669 nan 8.230 nan 0.000 0.435 47 A N 3.092 125.907 122.820 -0.008 0.000 2.276 47 A HA 0.774 5.095 4.320 0.001 0.000 0.316 47 A C -0.900 176.640 177.584 -0.073 0.000 1.229 47 A CA -0.323 51.690 52.037 -0.040 0.000 0.851 47 A CB 0.643 19.594 19.000 -0.082 0.000 1.165 47 A HN 0.537 nan 8.150 nan 0.000 0.513 48 L N 1.966 123.156 121.223 -0.055 0.000 2.386 48 L HA 0.442 4.782 4.340 0.001 0.000 0.271 48 L C -0.718 176.118 176.870 -0.056 0.000 0.993 48 L CA -0.238 54.570 54.840 -0.053 0.000 0.819 48 L CB 2.263 44.312 42.059 -0.017 0.000 1.294 48 L HN 0.716 nan 8.230 nan 0.000 0.414 49 D N 2.808 123.169 120.400 -0.064 0.000 2.472 49 D HA 0.524 5.165 4.640 0.001 0.000 0.234 49 D C 0.786 177.097 176.300 0.020 0.000 1.088 49 D CA 0.753 54.750 54.000 -0.005 0.000 0.882 49 D CB 0.827 41.642 40.800 0.025 0.000 1.037 49 D HN 0.685 nan 8.370 nan 0.000 0.520 50 G N 4.696 113.508 108.800 0.020 0.000 2.596 50 G HA2 -0.358 3.603 3.960 0.001 0.000 0.304 50 G HA3 -0.358 3.603 3.960 0.001 0.000 0.304 50 G C 0.734 175.639 174.900 0.007 0.000 1.189 50 G CA 0.499 45.609 45.100 0.017 0.000 0.986 50 G HN 0.533 nan 8.290 nan 0.000 0.548 51 D N 1.997 122.400 120.400 0.006 0.000 2.350 51 D HA 0.413 5.054 4.640 0.001 0.000 0.213 51 D C 1.427 177.723 176.300 -0.006 0.000 1.031 51 D CA 0.903 54.903 54.000 -0.001 0.000 0.861 51 D CB -0.099 40.700 40.800 -0.002 0.000 0.926 51 D HN 0.813 nan 8.370 nan 0.000 0.520 52 A N 1.079 123.896 122.820 -0.004 0.000 2.454 52 A HA 0.280 4.601 4.320 0.001 0.000 0.260 52 A C 0.387 177.960 177.584 -0.019 0.000 1.106 52 A CA -0.290 51.739 52.037 -0.012 0.000 0.780 52 A CB 0.486 19.492 19.000 0.011 0.000 1.044 52 A HN -0.040 nan 8.150 nan 0.000 0.498 53 V N 4.684 124.614 119.914 0.027 0.000 2.415 53 V HA 0.156 4.277 4.120 0.001 0.000 0.267 53 V C 1.241 177.383 176.094 0.081 0.000 1.042 53 V CA 0.719 63.065 62.300 0.076 0.000 1.000 53 V CB 0.664 32.595 31.823 0.180 0.000 1.015 53 V HN 1.005 nan 8.190 nan 0.000 0.478 54 V N 2.150 121.993 119.914 -0.118 0.000 3.556 54 V HA 0.742 4.863 4.120 0.001 0.000 0.287 54 V C 0.633 176.583 176.094 -0.240 0.000 1.422 54 V CA 0.714 62.847 62.300 -0.278 0.000 1.038 54 V CB 0.325 31.651 31.823 -0.828 0.000 0.850 54 V HN 0.839 nan 8.190 nan 0.000 0.437 55 G N 0.069 108.763 108.800 -0.177 0.000 2.703 55 G HA2 0.641 4.602 3.960 0.001 0.000 0.294 55 G HA3 0.641 4.602 3.960 0.001 0.000 0.294 55 G C -2.144 172.685 174.900 -0.119 0.000 1.451 55 G CA -0.364 44.642 45.100 -0.156 0.000 0.869 55 G HN 0.573 nan 8.290 nan 0.000 0.516 56 L N 1.023 122.172 121.223 -0.122 0.000 2.466 56 L HA 0.892 5.232 4.340 0.001 0.000 0.258 56 L C -1.650 175.200 176.870 -0.032 0.000 0.973 56 L CA -1.070 53.726 54.840 -0.074 0.000 0.826 56 L CB 2.217 44.194 42.059 -0.137 0.000 1.372 56 L HN 0.674 nan 8.230 nan 0.000 0.409 57 I N 3.527 124.125 120.570 0.048 0.000 2.608 57 I HA 0.579 4.749 4.170 0.001 0.000 0.295 57 I C -1.304 174.882 176.117 0.115 0.000 1.049 57 I CA -0.596 60.750 61.300 0.076 0.000 1.063 57 I CB 1.695 39.748 38.000 0.089 0.000 1.248 57 I HN 0.795 nan 8.210 nan 0.000 0.424 58 R N 7.764 128.326 120.500 0.103 0.000 2.514 58 R HA 0.598 4.939 4.340 0.001 0.000 0.296 58 R C -2.058 174.300 176.300 0.097 0.000 1.012 58 R CA -0.576 55.592 56.100 0.113 0.000 0.897 58 R CB 1.397 31.767 30.300 0.118 0.000 1.184 58 R HN 0.637 nan 8.270 nan 0.000 0.440 59 L N 5.082 126.361 121.223 0.094 0.000 2.331 59 L HA 0.714 5.055 4.340 0.001 0.000 0.275 59 L C -0.069 176.814 176.870 0.022 0.000 1.022 59 L CA -1.143 53.721 54.840 0.039 0.000 0.812 59 L CB 1.748 43.795 42.059 -0.021 0.000 1.257 59 L HN 0.469 nan 8.230 nan 0.000 0.435 60 V N -1.171 118.763 119.914 0.034 0.000 3.160 60 V HA 1.098 5.218 4.120 0.001 0.000 0.310 60 V C -0.094 176.071 176.094 0.118 0.000 1.181 60 V CA 0.083 62.421 62.300 0.063 0.000 1.047 60 V CB 1.455 33.323 31.823 0.076 0.000 1.068 60 V HN 1.047 nan 8.190 nan 0.000 0.441 61 G N 2.304 111.179 108.800 0.124 0.000 2.316 61 G HA2 0.095 4.056 3.960 0.001 0.000 0.349 61 G HA3 0.095 4.056 3.960 0.001 0.000 0.349 61 G C -0.292 174.665 174.900 0.095 0.000 1.274 61 G CA 0.569 45.787 45.100 0.195 0.000 1.018 61 G HN 1.706 nan 8.290 nan 0.000 0.486 62 D N -1.064 119.405 120.400 0.115 0.000 2.333 62 D HA 0.383 5.024 4.640 0.001 0.000 0.208 62 D C 1.899 178.277 176.300 0.130 0.000 0.984 62 D CA 1.513 55.604 54.000 0.152 0.000 0.873 62 D CB -0.033 40.886 40.800 0.199 0.000 0.935 62 D HN 2.223 nan 8.370 nan 0.000 0.521 63 G N -1.116 107.651 108.800 -0.054 0.000 2.179 63 G HA2 -0.323 3.638 3.960 0.001 0.000 0.260 63 G HA3 -0.323 3.638 3.960 0.001 0.000 0.260 63 G C 0.501 175.201 174.900 -0.333 0.000 0.977 63 G CA 0.599 45.564 45.100 -0.226 0.000 0.641 63 G HN 0.388 nan 8.290 nan 0.000 0.533 64 F N -0.141 119.870 119.950 0.103 0.000 2.268 64 F HA 0.275 4.802 4.527 0.001 0.000 0.262 64 F C 2.386 178.242 175.800 0.093 0.000 0.910 64 F CA 1.101 59.166 58.000 0.108 0.000 1.142 64 F CB -0.413 38.637 39.000 0.083 0.000 1.229 64 F HN 0.063 nan 8.300 nan 0.000 0.781 65 S N -0.606 115.266 115.700 0.288 0.000 2.446 65 S HA 0.072 4.543 4.470 0.001 0.000 0.225 65 S C 0.453 175.133 174.600 0.134 0.000 1.016 65 S CA 0.662 58.989 58.200 0.212 0.000 0.943 65 S CB -0.214 63.075 63.200 0.149 0.000 0.786 65 S HN 0.303 nan 8.310 nan 0.000 0.508 66 S N 0.468 116.195 115.700 0.046 0.000 2.614 66 S HA 0.701 5.172 4.470 0.001 0.000 0.275 66 S C -1.117 173.339 174.600 -0.240 0.000 1.161 66 S CA -0.746 57.372 58.200 -0.138 0.000 0.969 66 S CB 1.779 64.980 63.200 0.001 0.000 1.059 66 S HN -0.055 nan 8.310 nan 0.000 0.482 67 V N 3.350 122.964 119.914 -0.500 0.000 2.709 67 V HA 0.671 4.792 4.120 0.001 0.000 0.308 67 V C -1.445 174.268 176.094 -0.635 0.000 1.062 67 V CA -0.605 61.416 62.300 -0.465 0.000 0.901 67 V CB 1.512 33.048 31.823 -0.479 0.000 1.003 67 V HN 0.912 nan 8.190 nan 0.000 0.425 68 F N 2.308 122.199 119.950 -0.098 0.000 2.529 68 F HA 0.539 5.067 4.527 0.001 0.000 0.320 68 F C 0.088 175.858 175.800 -0.050 0.000 1.118 68 F CA -1.007 56.965 58.000 -0.047 0.000 0.915 68 F CB 2.065 41.043 39.000 -0.037 0.000 1.161 68 F HN 0.151 nan 8.300 nan 0.000 0.445 69 V N 3.724 123.697 119.914 0.098 0.000 2.352 69 V HA 0.031 4.151 4.120 0.001 0.000 0.253 69 V C 0.706 176.831 176.094 0.050 0.000 1.083 69 V CA 0.071 62.392 62.300 0.036 0.000 0.993 69 V CB 0.716 32.499 31.823 -0.066 0.000 1.111 69 V HN 0.829 nan 8.190 nan 0.000 0.490 70 Q N 3.447 123.292 119.800 0.076 0.000 2.061 70 Q HA 0.020 4.361 4.340 0.001 0.000 0.195 70 Q C 0.240 176.279 176.000 0.065 0.000 0.967 70 Q CA 1.482 57.326 55.803 0.069 0.000 0.829 70 Q CB 0.405 29.186 28.738 0.071 0.000 0.900 70 Q HN 0.725 nan 8.270 nan 0.000 0.450 71 D N 0.040 120.486 120.400 0.076 0.000 2.505 71 D HA 0.370 5.011 4.640 0.001 0.000 0.249 71 D C -1.365 174.955 176.300 0.033 0.000 1.082 71 D CA -0.429 53.608 54.000 0.063 0.000 0.839 71 D CB 1.894 42.755 40.800 0.101 0.000 1.317 71 D HN 0.131 nan 8.370 nan 0.000 0.497 72 L N 3.086 124.319 121.223 0.017 0.000 2.406 72 L HA 0.533 4.874 4.340 0.001 0.000 0.270 72 L C -1.624 175.206 176.870 -0.067 0.000 0.982 72 L CA -0.322 54.523 54.840 0.008 0.000 0.843 72 L CB 1.035 43.157 42.059 0.104 0.000 1.225 72 L HN 0.355 nan 8.230 nan 0.000 0.412 73 I N 5.475 125.966 120.570 -0.131 0.000 2.499 73 I HA 0.564 4.735 4.170 0.001 0.000 0.288 73 I C -0.955 175.060 176.117 -0.170 0.000 1.048 73 I CA -0.857 60.332 61.300 -0.185 0.000 1.062 73 I CB 2.238 40.047 38.000 -0.318 0.000 1.238 73 I HN 0.201 nan 8.210 nan 0.000 0.426 74 V N 6.384 126.207 119.914 -0.151 0.000 2.604 74 V HA 0.391 4.512 4.120 0.001 0.000 0.305 74 V C 0.177 176.221 176.094 -0.083 0.000 1.043 74 V CA -0.871 61.353 62.300 -0.127 0.000 0.888 74 V CB 2.143 33.898 31.823 -0.114 0.000 0.995 74 V HN 0.494 nan 8.190 nan 0.000 0.429 75 L N 6.022 127.214 121.223 -0.052 0.000 2.601 75 L HA 0.043 4.384 4.340 0.001 0.000 0.277 75 L C -1.348 175.573 176.870 0.085 0.000 1.219 75 L CA -0.764 54.102 54.840 0.044 0.000 0.915 75 L CB 0.390 42.539 42.059 0.149 0.000 1.160 75 L HN 0.507 nan 8.230 nan 0.000 0.494 76 P HA -0.125 nan 4.420 nan 0.000 0.231 76 P C 1.184 178.502 177.300 0.029 0.000 1.158 76 P CA 0.832 63.943 63.100 0.017 0.000 0.763 76 P CB 0.201 31.904 31.700 0.006 0.000 0.805 77 S N -3.402 112.341 115.700 0.072 0.000 2.446 77 S HA -0.015 4.455 4.470 0.001 0.000 0.225 77 S C 1.035 175.590 174.600 -0.076 0.000 1.016 77 S CA 0.313 58.516 58.200 0.005 0.000 0.943 77 S CB -0.926 62.273 63.200 -0.002 0.000 0.786 77 S HN 0.094 nan 8.310 nan 0.000 0.508 78 Y N 1.407 121.690 120.300 -0.029 0.000 2.677 78 Y HA 0.537 5.087 4.550 0.001 0.000 0.428 78 Y C 0.919 176.787 175.900 -0.052 0.000 1.390 78 Y CA -0.651 57.429 58.100 -0.034 0.000 1.815 78 Y CB -0.013 38.429 38.460 -0.031 0.000 1.738 78 Y HN 0.217 nan 8.280 nan 0.000 0.662 79 Q N -0.920 118.953 119.800 0.122 0.000 1.332 79 Q HA -0.174 4.167 4.340 0.001 0.000 0.075 79 Q C -0.319 175.671 176.000 -0.017 0.000 1.218 79 Q CA 0.178 55.980 55.803 -0.002 0.000 0.207 79 Q CB -0.328 28.384 28.738 -0.043 0.000 5.190 79 Q HN 0.765 nan 8.270 nan 0.000 0.293 80 R N -0.570 119.899 120.500 -0.050 0.000 4.000 80 R HA -0.285 4.056 4.340 0.001 0.000 0.348 80 R C 0.431 176.728 176.300 -0.005 0.000 1.204 80 R CA 1.980 58.062 56.100 -0.030 0.000 0.987 80 R CB -1.441 28.842 30.300 -0.028 0.000 1.446 80 R HN 0.692 nan 8.270 nan 0.000 0.555 81 Q N -0.999 118.805 119.800 0.007 0.000 2.141 81 Q HA 0.315 4.656 4.340 0.001 0.000 0.248 81 Q C 0.714 176.731 176.000 0.029 0.000 0.834 81 Q CA 0.285 56.102 55.803 0.023 0.000 1.096 81 Q CB 1.239 29.998 28.738 0.036 0.000 1.189 81 Q HN 0.289 nan 8.270 nan 0.000 0.471 82 G N 1.353 110.168 108.800 0.024 0.000 2.143 82 G HA2 -0.292 3.669 3.960 0.001 0.000 0.248 82 G HA3 -0.292 3.669 3.960 0.001 0.000 0.248 82 G C 0.582 175.503 174.900 0.034 0.000 0.991 82 G CA 0.510 45.635 45.100 0.042 0.000 0.689 82 G HN 0.464 nan 8.290 nan 0.000 0.522 83 I N 0.651 121.225 120.570 0.007 0.000 2.202 83 I HA -0.048 4.123 4.170 0.001 0.000 0.242 83 I C 3.030 179.137 176.117 -0.016 0.000 1.091 83 I CA 1.654 62.949 61.300 -0.009 0.000 1.368 83 I CB -0.668 37.315 38.000 -0.028 0.000 1.058 83 I HN 0.256 nan 8.210 nan 0.000 0.410 84 G N 0.286 109.045 108.800 -0.068 0.000 2.440 84 G HA2 -0.250 3.710 3.960 0.001 0.000 0.218 84 G HA3 -0.250 3.710 3.960 0.001 0.000 0.218 84 G C 1.777 176.792 174.900 0.192 0.000 1.154 84 G CA 1.090 46.151 45.100 -0.065 0.000 0.767 84 G HN 0.347 nan 8.290 nan 0.000 0.552 85 S N 0.751 116.604 115.700 0.254 0.000 2.359 85 S HA -0.125 4.346 4.470 0.001 0.000 0.224 85 S C 2.796 177.454 174.600 0.097 0.000 1.035 85 S CA 1.493 59.824 58.200 0.218 0.000 1.018 85 S CB -0.322 62.971 63.200 0.154 0.000 0.876 85 S HN 0.415 nan 8.310 nan 0.000 0.448 86 S N 1.452 117.188 115.700 0.059 0.000 2.353 86 S HA -0.011 4.460 4.470 0.001 0.000 0.222 86 S C 1.071 175.662 174.600 -0.016 0.000 1.035 86 S CA 0.731 58.941 58.200 0.016 0.000 1.025 86 S CB -0.522 62.687 63.200 0.015 0.000 0.902 86 S HN 0.320 nan 8.310 nan 0.000 0.440 90 E N 1.750 121.827 120.200 -0.204 0.000 2.047 90 E HA -0.070 4.281 4.350 0.001 0.000 0.191 90 E C 1.967 178.209 176.600 -0.597 0.000 0.987 90 E CA 1.626 57.785 56.400 -0.401 0.000 0.799 90 E CB -0.124 29.238 29.700 -0.562 0.000 0.752 90 E HN 0.369 nan 8.360 nan 0.000 0.449 91 A N 1.335 123.782 122.820 -0.622 0.000 1.873 91 A HA -0.097 4.224 4.320 0.001 0.000 0.215 91 A C 2.372 179.990 177.584 0.056 0.000 1.186 91 A CA 1.053 52.920 52.037 -0.283 0.000 0.616 91 A CB -0.726 18.248 19.000 -0.044 0.000 0.823 91 A HN 0.175 nan 8.150 nan 0.000 0.442 92 L N -0.470 120.786 121.223 0.055 0.000 2.376 92 L HA -0.045 4.295 4.340 0.001 0.000 0.219 92 L C 2.643 179.562 176.870 0.083 0.000 1.133 92 L CA 0.553 55.483 54.840 0.149 0.000 0.816 92 L CB -0.612 41.527 42.059 0.132 0.000 0.933 92 L HN 0.501 nan 8.230 nan 0.000 0.449 93 G N 0.482 109.277 108.800 -0.008 0.000 2.462 93 G HA2 -0.282 3.679 3.960 0.001 0.000 0.220 93 G HA3 -0.282 3.679 3.960 0.001 0.000 0.220 93 G C 1.190 176.029 174.900 -0.102 0.000 1.121 93 G CA 0.901 45.973 45.100 -0.047 0.000 0.758 93 G HN 0.464 nan 8.290 nan 0.000 0.559 94 N N -0.615 117.985 118.700 -0.167 0.000 2.515 94 N HA 0.088 4.828 4.740 0.001 0.000 0.185 94 N C 0.115 175.134 175.510 -0.818 0.000 1.109 94 N CA 0.469 53.217 53.050 -0.503 0.000 0.903 94 N CB 0.038 38.121 38.487 -0.673 0.000 0.969 94 N HN 0.346 nan 8.380 nan 0.000 0.450 95 F N -0.155 119.768 119.950 -0.045 0.000 2.777 95 F HA 0.243 4.771 4.527 0.001 0.000 0.361 95 F C 1.100 176.859 175.800 -0.067 0.000 1.254 95 F CA -0.730 57.227 58.000 -0.072 0.000 1.181 95 F CB 0.358 39.314 39.000 -0.073 0.000 1.082 95 F HN -0.044 nan 8.300 nan 0.000 0.510 96 K N 0.044 120.458 120.400 0.024 0.000 2.362 96 K HA -0.027 4.293 4.320 0.001 0.000 0.200 96 K C 0.476 177.074 176.600 -0.003 0.000 1.046 96 K CA 1.463 57.751 56.287 0.001 0.000 0.952 96 K CB -0.001 32.485 32.500 -0.024 0.000 0.753 96 K HN 0.366 nan 8.250 nan 0.000 0.466 97 E N 0.869 121.081 120.200 0.020 0.000 2.498 97 E HA 0.162 4.513 4.350 0.001 0.000 0.203 97 E C -0.121 176.524 176.600 0.075 0.000 1.013 97 E CA -0.221 56.201 56.400 0.038 0.000 0.927 97 E CB 0.768 30.497 29.700 0.050 0.000 1.012 97 E HN 0.335 nan 8.360 nan 0.000 0.482 98 A N 1.146 124.015 122.820 0.081 0.000 2.567 98 A HA -0.106 4.214 4.320 0.001 0.000 0.240 98 A C 0.687 178.298 177.584 0.045 0.000 1.053 98 A CA 0.039 52.128 52.037 0.086 0.000 0.755 98 A CB -0.002 19.023 19.000 0.042 0.000 0.978 98 A HN 0.315 nan 8.150 nan 0.000 0.507 99 Y N 1.739 122.036 120.300 -0.005 0.000 2.081 99 Y HA -0.180 4.371 4.550 0.001 0.000 0.280 99 Y C 1.100 176.947 175.900 -0.087 0.000 1.163 99 Y CA 2.678 60.758 58.100 -0.033 0.000 1.135 99 Y CB 0.083 38.537 38.460 -0.010 0.000 0.970 99 Y HN 0.698 nan 8.280 nan 0.000 0.498 100 Q N -0.211 119.439 119.800 -0.251 0.000 2.356 100 Q HA 0.565 4.906 4.340 0.001 0.000 0.270 100 Q C -1.692 174.114 176.000 -0.323 0.000 1.058 100 Q CA -0.890 54.701 55.803 -0.353 0.000 0.802 100 Q CB 3.059 31.633 28.738 -0.273 0.000 1.303 100 Q HN -0.090 nan 8.270 nan 0.000 0.444 101 V N 2.579 122.302 119.914 -0.319 0.000 2.487 101 V HA 0.431 4.552 4.120 0.001 0.000 0.298 101 V C -0.487 175.516 176.094 -0.152 0.000 1.028 101 V CA -0.557 61.579 62.300 -0.272 0.000 0.860 101 V CB 1.736 33.455 31.823 -0.174 0.000 0.991 101 V HN 0.762 nan 8.190 nan 0.000 0.427 102 Q N 3.682 123.398 119.800 -0.140 0.000 2.605 102 Q HA 0.922 5.263 4.340 0.001 0.000 0.296 102 Q C -1.556 174.530 176.000 0.144 0.000 1.056 102 Q CA -0.965 54.885 55.803 0.077 0.000 0.778 102 Q CB 3.215 31.970 28.738 0.030 0.000 1.497 102 Q HN 0.668 nan 8.270 nan 0.000 0.443 103 L N -2.909 118.371 121.223 0.096 0.000 2.838 103 L HA 0.999 5.339 4.340 0.001 0.000 0.266 103 L C -1.927 174.907 176.870 -0.061 0.000 1.040 103 L CA -0.913 53.891 54.840 -0.061 0.000 0.906 103 L CB 1.610 43.416 42.059 -0.421 0.000 1.501 103 L HN 0.617 nan 8.230 nan 0.000 0.407 104 A N -0.004 122.765 122.820 -0.085 0.000 2.393 104 A HA 0.909 5.230 4.320 0.001 0.000 0.306 104 A C -0.665 176.874 177.584 -0.075 0.000 1.050 104 A CA -0.131 51.878 52.037 -0.047 0.000 0.724 104 A CB 1.813 20.815 19.000 0.005 0.000 1.248 104 A HN 1.001 nan 8.150 nan 0.000 0.424 105 T N 0.700 115.230 114.554 -0.041 0.000 2.896 105 T HA 0.452 4.803 4.350 0.001 0.000 0.297 105 T C -0.737 173.997 174.700 0.056 0.000 1.108 105 T CA -0.453 61.658 62.100 0.019 0.000 1.004 105 T CB 1.069 69.979 68.868 0.069 0.000 1.159 105 T HN 0.689 nan 8.240 nan 0.000 0.499 106 E N 1.891 122.135 120.200 0.074 0.000 2.452 106 E HA 0.019 4.369 4.350 0.001 0.000 0.261 106 E C -0.012 176.634 176.600 0.076 0.000 0.987 106 E CA 0.206 56.645 56.400 0.065 0.000 0.926 106 E CB 0.481 30.216 29.700 0.059 0.000 0.934 106 E HN 0.494 nan 8.360 nan 0.000 0.452 107 E N 3.410 123.647 120.200 0.061 0.000 1.979 107 E HA 0.020 4.371 4.350 0.001 0.000 0.285 107 E C -0.708 175.927 176.600 0.059 0.000 1.188 107 E CA -0.330 56.109 56.400 0.065 0.000 1.214 107 E CB 0.002 29.734 29.700 0.052 0.000 1.210 107 E HN 0.447 nan 8.360 nan 0.000 0.477 108 T N -1.059 113.536 114.554 0.069 0.000 2.945 108 T HA 0.165 4.516 4.350 0.001 0.000 0.286 108 T C 1.046 175.782 174.700 0.059 0.000 1.025 108 T CA -0.755 61.377 62.100 0.054 0.000 1.039 108 T CB 1.744 70.639 68.868 0.045 0.000 1.068 108 T HN 0.398 nan 8.240 nan 0.000 0.497 109 E N 0.836 121.062 120.200 0.044 0.000 2.118 109 E HA -0.244 4.107 4.350 0.001 0.000 0.195 109 E C 1.926 178.555 176.600 0.048 0.000 0.992 109 E CA 1.405 57.831 56.400 0.042 0.000 0.804 109 E CB -0.055 29.662 29.700 0.029 0.000 0.741 109 E HN 0.753 nan 8.360 nan 0.000 0.458 110 K N 0.014 120.437 120.400 0.039 0.000 2.025 110 K HA -0.157 4.163 4.320 0.001 0.000 0.207 110 K C 1.912 178.542 176.600 0.050 0.000 1.049 110 K CA 1.553 57.859 56.287 0.031 0.000 0.933 110 K CB -0.008 32.494 32.500 0.004 0.000 0.714 110 K HN 0.071 nan 8.250 nan 0.000 0.438 111 N N 0.460 119.203 118.700 0.072 0.000 2.106 111 N HA -0.123 4.617 4.740 0.001 0.000 0.188 111 N C 1.809 177.447 175.510 0.212 0.000 1.029 111 N CA 1.159 54.286 53.050 0.130 0.000 0.848 111 N CB -0.344 38.263 38.487 0.198 0.000 1.007 111 N HN -0.003 nan 8.380 nan 0.000 0.423 112 V N 0.574 120.597 119.914 0.183 0.000 2.358 112 V HA -0.092 4.029 4.120 0.001 0.000 0.246 112 V C 2.349 178.527 176.094 0.139 0.000 1.047 112 V CA 1.951 64.365 62.300 0.189 0.000 1.035 112 V CB -1.165 30.735 31.823 0.129 0.000 0.658 112 V HN 0.348 nan 8.190 nan 0.000 0.452 113 G N -0.689 108.168 108.800 0.095 0.000 2.418 113 G HA2 -0.323 3.638 3.960 0.001 0.000 0.217 113 G HA3 -0.323 3.638 3.960 0.001 0.000 0.217 113 G C 1.554 176.484 174.900 0.050 0.000 1.158 113 G CA 1.053 46.193 45.100 0.066 0.000 0.771 113 G HN 0.499 nan 8.290 nan 0.000 0.545 114 F N 0.660 120.546 119.950 -0.107 0.000 2.075 114 F HA -0.054 4.473 4.527 0.001 0.000 0.297 114 F C 2.446 178.113 175.800 -0.222 0.000 1.113 114 F CA 1.160 59.027 58.000 -0.221 0.000 1.218 114 F CB -0.300 38.469 39.000 -0.385 0.000 0.984 114 F HN 0.163 nan 8.300 nan 0.000 0.472 115 Y N 0.629 120.785 120.300 -0.240 0.000 2.242 115 Y HA -0.086 4.464 4.550 0.001 0.000 0.291 115 Y C 2.641 178.480 175.900 -0.101 0.000 1.137 115 Y CA 1.456 59.364 58.100 -0.320 0.000 1.181 115 Y CB -0.867 37.488 38.460 -0.176 0.000 0.989 115 Y HN 0.012 nan 8.280 nan 0.000 0.527 116 R N 0.350 120.909 120.500 0.097 0.000 2.096 116 R HA -0.092 4.249 4.340 0.001 0.000 0.235 116 R C 1.507 177.810 176.300 0.006 0.000 1.127 116 R CA 0.981 57.131 56.100 0.083 0.000 0.968 116 R CB -0.492 29.849 30.300 0.069 0.000 0.861 116 R HN 0.358 nan 8.270 nan 0.000 0.440 120 F N 0.952 120.896 119.950 -0.010 0.000 2.397 120 F HA 0.751 5.278 4.527 0.001 0.000 0.331 120 F C 0.432 176.260 175.800 0.048 0.000 1.090 120 F CA -0.737 57.271 58.000 0.013 0.000 1.065 120 F CB 1.961 40.972 39.000 0.019 0.000 1.184 120 F HN -0.028 nan 8.300 nan 0.000 0.499 121 E N 2.551 122.890 120.200 0.231 0.000 2.288 121 E HA 0.423 4.774 4.350 0.001 0.000 0.268 121 E C -0.833 175.896 176.600 0.214 0.000 0.885 121 E CA -0.877 55.646 56.400 0.205 0.000 0.767 121 E CB 1.387 31.236 29.700 0.248 0.000 1.220 121 E HN 0.495 nan 8.360 nan 0.000 0.427 122 I N 1.692 122.339 120.570 0.130 0.000 2.696 122 I HA 0.131 4.301 4.170 0.001 0.000 0.284 122 I C 0.726 176.913 176.117 0.117 0.000 1.129 122 I CA -0.391 60.972 61.300 0.105 0.000 1.410 122 I CB 0.676 38.711 38.000 0.058 0.000 1.399 122 I HN 0.626 nan 8.210 nan 0.000 0.579 123 L N 3.813 125.118 121.223 0.137 0.000 2.131 123 L HA -0.171 4.170 4.340 0.001 0.000 0.210 123 L C 2.790 179.732 176.870 0.120 0.000 1.092 123 L CA 1.599 56.552 54.840 0.187 0.000 0.759 123 L CB -0.503 41.639 42.059 0.139 0.000 0.903 123 L HN 0.996 nan 8.230 nan 0.000 0.435 124 S N -1.627 114.095 115.700 0.037 0.000 2.419 124 S HA -0.198 4.273 4.470 0.001 0.000 0.235 124 S C 1.858 176.399 174.600 -0.099 0.000 1.019 124 S CA 1.652 59.847 58.200 -0.008 0.000 0.982 124 S CB -0.792 62.403 63.200 -0.007 0.000 0.789 124 S HN 0.376 nan 8.310 nan 0.000 0.490 125 T N 1.046 115.456 114.554 -0.239 0.000 2.803 125 T HA -0.061 4.290 4.350 0.001 0.000 0.269 125 T C 0.577 174.909 174.700 -0.614 0.000 1.052 125 T CA 1.407 63.212 62.100 -0.492 0.000 1.136 125 T CB -0.468 67.953 68.868 -0.745 0.000 0.864 125 T HN 0.698 nan 8.240 nan 0.000 0.467 126 Y N 1.201 121.505 120.300 0.006 0.000 2.532 126 Y HA 0.248 4.799 4.550 0.002 0.000 0.283 126 Y C 0.464 176.368 175.900 0.007 0.000 1.181 126 Y CA -1.333 56.769 58.100 0.003 0.000 1.256 126 Y CB -0.562 37.896 38.460 -0.003 0.000 1.112 126 Y HN 0.084 nan 8.280 nan 0.000 0.521 127 D N -0.695 119.748 120.400 0.072 0.000 2.708 127 D HA -0.203 4.438 4.640 0.001 0.000 0.236 127 D C -0.415 175.932 176.300 0.078 0.000 1.146 127 D CA 0.630 54.665 54.000 0.059 0.000 0.662 127 D CB -1.429 39.400 40.800 0.048 0.000 1.059 127 D HN 0.300 nan 8.370 nan 0.000 0.428 128 C N -0.643 118.718 119.300 0.100 0.000 2.595 128 C HA 0.824 5.285 4.460 0.001 0.000 0.338 128 C C 0.744 175.780 174.990 0.076 0.000 1.219 128 C CA -0.421 58.653 59.018 0.093 0.000 1.811 128 C CB 2.355 30.165 27.740 0.117 0.000 2.313 128 C HN 0.408 nan 8.230 nan 0.000 0.499 129 T N -0.159 114.435 114.554 0.066 0.000 2.923 129 T HA 0.640 4.990 4.350 0.001 0.000 0.311 129 T C -0.017 174.718 174.700 0.059 0.000 1.183 129 T CA 0.075 62.210 62.100 0.058 0.000 1.020 129 T CB 1.227 70.123 68.868 0.046 0.000 1.165 129 T HN 1.038 nan 8.240 nan 0.000 0.482 133 W N 8.315 129.604 121.300 -0.017 0.000 2.446 133 W HA 0.353 5.013 4.660 0.001 0.000 0.316 133 W C 0.356 176.870 176.519 -0.009 0.000 1.376 133 W CA -0.451 56.886 57.345 -0.014 0.000 1.300 133 W CB 0.611 30.060 29.460 -0.020 0.000 1.351 133 W HN 0.449 nan 8.180 nan 0.000 0.530 134 I N 1.915 122.549 120.570 0.106 0.000 3.445 134 I HA 0.240 4.411 4.170 0.001 0.000 0.288 134 I C 0.422 176.431 176.117 -0.180 0.000 1.198 134 I CA 0.596 61.867 61.300 -0.048 0.000 1.417 134 I CB -0.485 37.520 38.000 0.008 0.000 1.205 134 I HN 0.239 nan 8.210 nan 0.000 0.448 135 N N 2.124 120.732 118.700 -0.152 0.000 2.511 135 N HA 0.306 5.047 4.740 0.001 0.000 0.249 135 N C 0.066 175.399 175.510 -0.294 0.000 0.971 135 N CA -0.257 52.692 53.050 -0.169 0.000 0.938 135 N CB 1.100 39.574 38.487 -0.022 0.000 1.131 135 N HN 0.255 nan 8.380 nan 0.000 0.505 136 R N 1.575 121.766 120.500 -0.515 0.000 2.334 136 R HA 0.103 4.444 4.340 0.001 0.000 0.220 136 R C -0.001 176.217 176.300 -0.137 0.000 0.917 136 R CA 0.258 55.986 56.100 -0.620 0.000 1.073 136 R CB 0.302 29.959 30.300 -1.072 0.000 1.056 136 R HN 0.664 nan 8.270 nan 0.000 0.506 137 E N 0.000 120.162 120.200 -0.062 0.000 2.725 137 E HA 0.000 4.351 4.350 0.001 0.000 0.291 137 E CA 0.000 56.402 56.400 0.004 0.000 0.976 137 E CB 0.000 29.686 29.700 -0.023 0.000 0.812 137 E HN 0.000 nan 8.360 nan 0.000 0.440