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 2xla_1_C DATA FIRST_RESID 63 DATA SEQUENCE EIHTFDDIPM PKLADPLLIY TPANEIFDIA ScSAKDIGFA IAHAQIPPGG DATA SEQUENCE GPMPHIHYFI NEWFWTPEGG IELFHSTKQY PNMDELPVVG GAGRGDLYSI DATA SEQUENCE QSEPKQLIYS PNHYMHGFVN PTDKTLPIVF VWMRNEVAPD FPYHDGGMRE DATA SEQUENCE YFQAVGPRIT DLNNLPELTN AQRAAFASEA PKYGINQSSY FMEYVNTISD DATA SEQUENCE KLPAQIAKLK NDKDLERMVE VIEAFNRGDK SVTcS 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 63 E HA 0.000 nan 4.350 nan 0.000 0.291 63 E C 0.000 176.626 176.600 0.044 0.000 1.382 63 E CA 0.000 56.416 56.400 0.027 0.000 0.976 63 E CB 0.000 29.717 29.700 0.028 0.000 0.812 64 I N 1.537 122.133 120.570 0.044 0.000 2.938 64 I HA 0.062 4.232 4.170 0.000 0.000 0.285 64 I C 0.549 176.739 176.117 0.122 0.000 1.182 64 I CA 0.280 61.618 61.300 0.064 0.000 1.388 64 I CB -0.146 37.876 38.000 0.037 0.000 1.390 64 I HN 0.554 nan 8.210 nan 0.000 0.600 65 H N 3.236 122.329 119.070 0.037 0.000 2.527 65 H HA 0.435 4.990 4.556 -0.000 0.000 0.321 65 H C -0.129 175.266 175.328 0.111 0.000 1.087 65 H CA -0.319 55.769 56.048 0.067 0.000 1.337 65 H CB 0.670 30.472 29.762 0.066 0.000 1.440 65 H HN 0.726 nan 8.280 nan 0.000 0.490 66 T N 1.450 115.830 114.554 -0.290 0.000 2.910 66 T HA 0.558 4.908 4.350 0.000 0.000 0.287 66 T C -1.065 173.563 174.700 -0.119 0.000 1.050 66 T CA -0.874 61.165 62.100 -0.102 0.000 1.011 66 T CB 1.511 70.382 68.868 0.005 0.000 1.195 66 T HN 0.361 nan 8.240 nan 0.000 0.540 67 F N 0.135 120.049 119.950 -0.060 0.000 2.581 67 F HA 0.449 4.976 4.527 -0.000 0.000 0.311 67 F C 0.556 176.325 175.800 -0.052 0.000 1.113 67 F CA -1.086 56.807 58.000 -0.178 0.000 0.935 67 F CB 2.423 41.191 39.000 -0.386 0.000 1.232 67 F HN 0.799 nan 8.300 nan 0.000 0.445 68 D N 1.451 121.545 120.400 -0.511 0.000 2.149 68 D HA -0.018 4.622 4.640 0.000 0.000 0.201 68 D C -0.565 175.692 176.300 -0.072 0.000 0.972 68 D CA 1.569 55.441 54.000 -0.213 0.000 0.835 68 D CB 0.276 40.898 40.800 -0.295 0.000 0.966 68 D HN 0.494 nan 8.370 nan 0.000 0.476 69 D N -1.462 118.709 120.400 -0.381 0.000 2.787 69 D HA 0.243 4.883 4.640 0.000 0.000 0.215 69 D C -1.579 174.406 176.300 -0.525 0.000 1.246 69 D CA -0.448 53.306 54.000 -0.410 0.000 0.798 69 D CB 1.048 41.776 40.800 -0.121 0.000 1.649 69 D HN -0.025 nan 8.370 nan 0.000 0.507 70 I N 4.470 124.564 120.570 -0.794 0.000 2.437 70 I HA 0.343 4.513 4.170 0.000 0.000 0.279 70 I C -2.130 173.995 176.117 0.013 0.000 1.028 70 I CA -1.785 59.280 61.300 -0.392 0.000 1.142 70 I CB 1.655 39.339 38.000 -0.526 0.000 1.266 70 I HN 0.116 nan 8.210 nan 0.000 0.461 71 P HA 0.170 nan 4.420 nan 0.000 0.274 71 P C -0.757 176.572 177.300 0.049 0.000 1.246 71 P CA -0.573 62.586 63.100 0.098 0.000 0.795 71 P CB 1.078 32.798 31.700 0.034 0.000 1.006 72 M N 2.581 122.060 119.600 -0.203 0.000 2.180 72 M HA 0.412 4.892 4.480 0.000 0.000 0.350 72 M C -2.465 173.790 176.300 -0.074 0.000 1.125 72 M CA -2.945 52.153 55.300 -0.336 0.000 1.031 72 M CB 0.914 33.046 32.600 -0.779 0.000 1.623 72 M HN 0.079 nan 8.290 nan 0.000 0.451 73 P HA 0.053 nan 4.420 nan 0.000 0.267 73 P C -1.425 175.958 177.300 0.137 0.000 1.205 73 P CA 0.114 63.293 63.100 0.130 0.000 0.765 73 P CB 0.176 31.845 31.700 -0.051 0.000 0.828 74 K N 4.637 125.199 120.400 0.270 0.000 2.299 74 K HA 0.290 4.610 4.320 0.000 0.000 0.268 74 K C -0.167 176.593 176.600 0.266 0.000 1.075 74 K CA -0.544 55.846 56.287 0.171 0.000 0.936 74 K CB 0.055 32.607 32.500 0.086 0.000 1.228 74 K HN 0.477 nan 8.250 nan 0.000 0.454 75 L N 2.934 124.266 121.223 0.182 0.000 2.436 75 L HA 0.165 4.505 4.340 0.000 0.000 0.265 75 L C 1.648 178.593 176.870 0.124 0.000 1.168 75 L CA -0.339 54.608 54.840 0.178 0.000 0.815 75 L CB 1.143 43.250 42.059 0.080 0.000 1.109 75 L HN 0.749 nan 8.230 nan 0.000 0.462 76 A N 1.297 124.189 122.820 0.121 0.000 1.908 76 A HA -0.172 4.148 4.320 0.000 0.000 0.218 76 A C 0.842 178.463 177.584 0.062 0.000 1.181 76 A CA 1.629 53.713 52.037 0.078 0.000 0.627 76 A CB -0.289 18.755 19.000 0.073 0.000 0.818 76 A HN 0.795 nan 8.150 nan 0.000 0.445 77 D N -0.586 119.853 120.400 0.064 0.000 2.432 77 D HA 0.451 5.091 4.640 0.000 0.000 0.265 77 D C -2.893 173.436 176.300 0.048 0.000 1.160 77 D CA -2.253 51.779 54.000 0.052 0.000 0.911 77 D CB 0.640 41.471 40.800 0.051 0.000 1.052 77 D HN 0.028 nan 8.370 nan 0.000 0.508 78 P HA 0.065 nan 4.420 nan 0.000 0.267 78 P C -0.686 176.640 177.300 0.044 0.000 1.200 78 P CA -0.521 62.604 63.100 0.043 0.000 0.772 78 P CB 0.527 32.254 31.700 0.044 0.000 0.855 79 L N 4.632 125.880 121.223 0.042 0.000 2.270 79 L HA 0.306 4.646 4.340 0.000 0.000 0.286 79 L C -1.107 175.814 176.870 0.086 0.000 1.059 79 L CA 0.056 54.927 54.840 0.051 0.000 0.839 79 L CB -0.549 41.526 42.059 0.027 0.000 1.221 79 L HN 0.197 nan 8.230 nan 0.000 0.431 80 L N 6.631 127.907 121.223 0.088 0.000 2.287 80 L HA 0.552 4.892 4.340 0.000 0.000 0.287 80 L C -0.460 176.482 176.870 0.119 0.000 1.022 80 L CA -0.302 54.606 54.840 0.114 0.000 0.814 80 L CB 1.291 43.403 42.059 0.088 0.000 1.217 80 L HN 0.504 nan 8.230 nan 0.000 0.420 81 I N 2.878 123.544 120.570 0.160 0.000 2.533 81 I HA 0.254 4.424 4.170 0.000 0.000 0.290 81 I C -1.175 175.025 176.117 0.138 0.000 1.056 81 I CA -0.777 60.595 61.300 0.121 0.000 1.057 81 I CB 2.547 40.601 38.000 0.089 0.000 1.240 81 I HN 0.412 nan 8.210 nan 0.000 0.423 82 Y N 6.203 126.474 120.300 -0.050 0.000 2.404 82 Y HA 0.297 4.847 4.550 -0.000 0.000 0.344 82 Y C 0.608 176.403 175.900 -0.175 0.000 0.970 82 Y CA -1.193 56.852 58.100 -0.092 0.000 1.180 82 Y CB 0.740 39.169 38.460 -0.052 0.000 1.138 82 Y HN 0.621 nan 8.280 nan 0.000 0.510 83 T N 4.321 118.609 114.554 -0.443 0.000 2.899 83 T HA 0.262 4.612 4.350 0.000 0.000 0.295 83 T C -2.008 172.261 174.700 -0.719 0.000 1.033 83 T CA -1.862 59.912 62.100 -0.543 0.000 1.084 83 T CB 1.561 70.051 68.868 -0.631 0.000 0.979 83 T HN 0.447 nan 8.240 nan 0.000 0.532 84 P HA 0.125 nan 4.420 nan 0.000 0.231 84 P C 0.868 177.686 177.300 -0.804 0.000 1.158 84 P CA 0.486 63.168 63.100 -0.697 0.000 0.763 84 P CB -0.150 31.215 31.700 -0.557 0.000 0.805 85 A N -0.565 121.680 122.820 -0.958 0.000 2.302 85 A HA 0.130 4.450 4.320 0.000 0.000 0.219 85 A C 0.695 178.068 177.584 -0.352 0.000 1.243 85 A CA 0.109 51.779 52.037 -0.612 0.000 0.856 85 A CB -1.142 17.546 19.000 -0.520 0.000 0.893 85 A HN 0.123 nan 8.150 nan 0.000 0.491 86 N N 0.209 118.641 118.700 -0.445 0.000 2.771 86 N HA -0.144 4.596 4.740 0.000 0.000 0.249 86 N C -0.995 174.507 175.510 -0.014 0.000 1.069 86 N CA 1.259 54.145 53.050 -0.273 0.000 0.688 86 N CB -1.628 36.810 38.487 -0.082 0.000 0.928 86 N HN 0.727 nan 8.380 nan 0.000 0.551 87 E N 0.467 120.625 120.200 -0.069 0.000 2.248 87 E HA 0.495 4.845 4.350 0.000 0.000 0.267 87 E C -0.085 176.676 176.600 0.268 0.000 0.877 87 E CA -0.776 55.733 56.400 0.183 0.000 0.759 87 E CB 1.435 31.265 29.700 0.216 0.000 1.182 87 E HN 0.276 nan 8.360 nan 0.000 0.418 88 I N 3.245 124.058 120.570 0.405 0.000 2.291 88 I HA 0.247 4.417 4.170 0.000 0.000 0.290 88 I C -0.801 175.609 176.117 0.488 0.000 1.050 88 I CA -0.421 61.101 61.300 0.369 0.000 1.245 88 I CB 0.081 38.214 38.000 0.223 0.000 1.405 88 I HN 0.289 nan 8.210 nan 0.000 0.478 89 F N 4.129 124.172 119.950 0.155 0.000 2.421 89 F HA 0.358 4.885 4.527 0.000 0.000 0.337 89 F C 0.322 176.193 175.800 0.119 0.000 1.105 89 F CA -1.195 56.886 58.000 0.134 0.000 1.049 89 F CB 1.333 40.352 39.000 0.032 0.000 1.139 89 F HN 0.345 nan 8.300 nan 0.000 0.479 90 D N 4.208 124.757 120.400 0.249 0.000 2.440 90 D HA 0.372 5.012 4.640 0.000 0.000 0.239 90 D C -1.104 175.268 176.300 0.120 0.000 1.084 90 D CA -0.080 54.016 54.000 0.160 0.000 0.843 90 D CB 0.836 41.710 40.800 0.123 0.000 1.097 90 D HN 0.496 nan 8.370 nan 0.000 0.531 91 I N 2.178 122.819 120.570 0.118 0.000 2.689 91 I HA 0.813 4.983 4.170 0.000 0.000 0.299 91 I C -1.351 174.790 176.117 0.039 0.000 1.059 91 I CA -0.546 60.821 61.300 0.111 0.000 1.055 91 I CB 1.742 39.857 38.000 0.191 0.000 1.243 91 I HN 0.503 nan 8.210 nan 0.000 0.425 92 A N 3.879 126.709 122.820 0.017 0.000 2.609 92 A HA 0.798 5.118 4.320 0.000 0.000 0.291 92 A C -1.452 176.055 177.584 -0.128 0.000 1.096 92 A CA -0.502 51.475 52.037 -0.100 0.000 0.684 92 A CB 1.787 20.710 19.000 -0.128 0.000 1.282 92 A HN 0.539 nan 8.150 nan 0.000 0.412 93 S N -0.496 115.044 115.700 -0.266 0.000 2.482 93 S HA 0.670 5.140 4.470 0.000 0.000 0.303 93 S C -0.736 173.637 174.600 -0.379 0.000 1.091 93 S CA -0.364 57.667 58.200 -0.280 0.000 1.057 93 S CB 0.994 64.015 63.200 -0.300 0.000 1.031 93 S HN 0.866 nan 8.310 nan 0.000 0.485 94 c N 2.388 120.616 118.600 -0.620 0.000 2.712 94 c HA 0.946 5.516 4.570 0.000 0.000 0.308 94 c C 0.043 173.819 174.090 -0.523 0.000 1.201 94 c CA -0.865 55.054 56.329 -0.683 0.000 1.554 94 c CB 1.284 43.212 42.510 -0.970 0.000 2.117 94 c HN 0.959 nan 8.230 nan 0.000 0.480 95 S N 0.806 116.383 115.700 -0.206 0.000 2.579 95 S HA 0.961 5.431 4.470 0.000 0.000 0.272 95 S C -0.857 173.763 174.600 0.032 0.000 1.141 95 S CA -0.291 57.891 58.200 -0.031 0.000 0.843 95 S CB 1.802 65.050 63.200 0.080 0.000 1.122 95 S HN 1.578 nan 8.310 nan 0.000 0.468 96 A N 1.152 124.017 122.820 0.074 0.000 2.524 96 A HA 0.778 5.098 4.320 0.000 0.000 0.289 96 A C 0.751 178.367 177.584 0.054 0.000 1.248 96 A CA -0.732 51.349 52.037 0.072 0.000 0.712 96 A CB 0.286 19.346 19.000 0.099 0.000 1.312 96 A HN 0.790 nan 8.150 nan 0.000 0.441 97 K N 0.606 121.032 120.400 0.042 0.000 2.113 97 K HA -0.139 4.181 4.320 0.000 0.000 0.208 97 K C 1.001 177.622 176.600 0.035 0.000 1.047 97 K CA 2.259 58.562 56.287 0.026 0.000 0.928 97 K CB -0.574 31.941 32.500 0.025 0.000 0.716 97 K HN 0.851 nan 8.250 nan 0.000 0.446 98 D N -1.773 118.660 120.400 0.056 0.000 2.407 98 D HA 0.221 4.861 4.640 0.000 0.000 0.208 98 D C 0.503 176.856 176.300 0.089 0.000 1.083 98 D CA -0.099 53.938 54.000 0.061 0.000 0.844 98 D CB 0.213 41.045 40.800 0.055 0.000 0.967 98 D HN 0.377 nan 8.370 nan 0.000 0.506 99 I N -0.635 120.005 120.570 0.118 0.000 2.908 99 I HA 0.549 4.719 4.170 0.000 0.000 0.300 99 I C -1.678 174.572 176.117 0.222 0.000 1.385 99 I CA -0.617 60.792 61.300 0.181 0.000 1.004 99 I CB 2.356 40.473 38.000 0.196 0.000 1.309 99 I HN -0.015 nan 8.210 nan 0.000 0.449 100 G N 5.053 114.027 108.800 0.290 0.000 2.731 100 G HA2 0.734 4.694 3.960 0.000 0.000 0.298 100 G HA3 0.734 4.694 3.960 0.000 0.000 0.298 100 G C -1.747 173.382 174.900 0.382 0.000 1.424 100 G CA -0.470 44.777 45.100 0.246 0.000 1.029 100 G HN 0.726 nan 8.290 nan 0.000 0.518 101 F N -0.229 119.800 119.950 0.131 0.000 2.719 101 F HA 0.877 5.404 4.527 -0.000 0.000 0.309 101 F C -0.424 175.469 175.800 0.154 0.000 1.138 101 F CA -1.641 56.449 58.000 0.151 0.000 0.943 101 F CB 1.090 40.151 39.000 0.101 0.000 1.304 101 F HN 0.852 nan 8.300 nan 0.000 0.445 102 A N 2.040 125.105 122.820 0.408 0.000 2.337 102 A HA 0.888 5.208 4.320 0.000 0.000 0.331 102 A C -1.380 176.553 177.584 0.582 0.000 1.137 102 A CA -0.931 51.338 52.037 0.386 0.000 0.807 102 A CB 1.438 20.689 19.000 0.417 0.000 1.250 102 A HN 1.202 nan 8.150 nan 0.000 0.468 103 I N 0.363 121.177 120.570 0.406 0.000 2.656 103 I HA 0.702 4.872 4.170 0.000 0.000 0.292 103 I C -0.609 175.641 176.117 0.221 0.000 1.144 103 I CA -0.648 60.810 61.300 0.263 0.000 1.038 103 I CB 1.906 40.050 38.000 0.239 0.000 1.244 103 I HN 0.812 nan 8.210 nan 0.000 0.420 104 A N 6.249 129.127 122.820 0.097 0.000 2.356 104 A HA 0.555 4.875 4.320 0.000 0.000 0.310 104 A C -1.401 176.226 177.584 0.072 0.000 1.075 104 A CA -0.459 51.590 52.037 0.021 0.000 0.746 104 A CB 0.813 19.589 19.000 -0.373 0.000 1.221 104 A HN 0.858 nan 8.150 nan 0.000 0.443 105 H N 1.315 120.354 119.070 -0.053 0.000 2.552 105 H HA 0.551 5.106 4.556 -0.000 0.000 0.311 105 H C 0.158 175.487 175.328 0.001 0.000 1.071 105 H CA 0.106 56.136 56.048 -0.029 0.000 1.307 105 H CB 1.560 31.336 29.762 0.022 0.000 1.416 105 H HN 0.850 nan 8.280 nan 0.000 0.464 106 A N 3.716 126.565 122.820 0.048 0.000 2.423 106 A HA 0.402 4.722 4.320 0.000 0.000 0.304 106 A C -0.859 176.812 177.584 0.145 0.000 1.104 106 A CA -0.890 51.264 52.037 0.194 0.000 0.757 106 A CB 2.031 21.281 19.000 0.416 0.000 1.313 106 A HN 0.612 nan 8.150 nan 0.000 0.423 107 Q N 1.258 121.189 119.800 0.218 0.000 2.331 107 Q HA 0.424 4.764 4.340 0.000 0.000 0.267 107 Q C -1.213 174.924 176.000 0.228 0.000 1.006 107 Q CA -0.482 55.415 55.803 0.157 0.000 0.818 107 Q CB 1.979 30.790 28.738 0.121 0.000 1.276 107 Q HN 0.596 nan 8.270 nan 0.000 0.450 108 I N 4.555 125.245 120.570 0.201 0.000 2.328 108 I HA 0.344 4.514 4.170 0.000 0.000 0.287 108 I C -2.251 173.972 176.117 0.176 0.000 1.012 108 I CA -2.697 58.759 61.300 0.259 0.000 1.195 108 I CB 0.847 39.054 38.000 0.344 0.000 1.350 108 I HN 0.126 nan 8.210 nan 0.000 0.464 109 P HA 0.205 nan 4.420 nan 0.000 0.272 109 P C -2.522 174.842 177.300 0.107 0.000 1.240 109 P CA -1.301 61.870 63.100 0.119 0.000 0.791 109 P CB -0.309 31.465 31.700 0.124 0.000 0.978 110 P HA -0.011 nan 4.420 nan 0.000 0.261 110 P C 0.978 178.316 177.300 0.063 0.000 1.183 110 P CA 1.737 64.874 63.100 0.062 0.000 0.761 110 P CB -0.302 31.424 31.700 0.042 0.000 0.785 111 G N 2.191 111.030 108.800 0.065 0.000 2.179 111 G HA2 -0.188 3.772 3.960 0.000 0.000 0.260 111 G HA3 -0.188 3.772 3.960 0.000 0.000 0.260 111 G C 0.644 175.578 174.900 0.057 0.000 0.977 111 G CA -0.114 45.016 45.100 0.050 0.000 0.641 111 G HN 0.880 nan 8.290 nan 0.000 0.533 112 G N -0.563 108.292 108.800 0.092 0.000 2.572 112 G HA2 0.790 4.750 3.960 0.000 0.000 0.261 112 G HA3 0.790 4.750 3.960 0.000 0.000 0.261 112 G C 0.534 175.479 174.900 0.075 0.000 1.197 112 G CA 0.716 45.867 45.100 0.085 0.000 0.870 112 G HN 1.921 nan 8.290 nan 0.000 0.548 113 G N 0.338 109.106 108.800 -0.053 0.000 2.348 113 G HA2 0.300 4.260 3.960 0.000 0.000 0.606 113 G HA3 0.300 4.260 3.960 0.000 0.000 0.606 113 G C -3.268 171.464 174.900 -0.280 0.000 1.466 113 G CA -0.536 44.308 45.100 -0.427 0.000 0.950 113 G HN 0.678 nan 8.290 nan 0.000 0.657 114 P HA 0.462 nan 4.420 nan 0.000 0.278 114 P C 0.277 177.690 177.300 0.188 0.000 1.238 114 P CA -0.360 62.800 63.100 0.101 0.000 0.794 114 P CB 0.911 32.834 31.700 0.373 0.000 0.955 115 M N 2.866 122.588 119.600 0.203 0.000 2.198 115 M HA 0.236 4.716 4.480 0.000 0.000 0.315 115 M C -1.929 174.421 176.300 0.084 0.000 1.134 115 M CA -1.525 53.836 55.300 0.102 0.000 1.171 115 M CB -0.484 32.112 32.600 -0.005 0.000 1.413 115 M HN 0.217 nan 8.290 nan 0.000 0.467 116 P HA -0.049 nan 4.420 nan 0.000 0.264 116 P C -1.387 175.922 177.300 0.016 0.000 1.183 116 P CA 0.735 63.747 63.100 -0.147 0.000 0.763 116 P CB 0.160 31.650 31.700 -0.351 0.000 0.807 117 H N 1.545 120.611 119.070 -0.007 0.000 2.960 117 H HA 0.653 5.209 4.556 -0.000 0.000 0.323 117 H C -1.362 173.811 175.328 -0.259 0.000 1.326 117 H CA -1.070 54.936 56.048 -0.070 0.000 1.124 117 H CB 0.951 30.633 29.762 -0.134 0.000 1.853 117 H HN 0.161 nan 8.280 nan 0.000 0.536 118 I N 1.679 122.128 120.570 -0.201 0.000 2.569 118 I HA 0.231 4.401 4.170 0.000 0.000 0.290 118 I C -0.527 175.346 176.117 -0.407 0.000 1.088 118 I CA -0.648 60.440 61.300 -0.353 0.000 1.047 118 I CB 2.354 40.169 38.000 -0.307 0.000 1.237 118 I HN 0.447 nan 8.210 nan 0.000 0.421 119 H N 4.905 123.789 119.070 -0.311 0.000 2.479 119 H HA 0.309 4.865 4.556 0.000 0.000 0.335 119 H C -0.788 174.214 175.328 -0.544 0.000 1.142 119 H CA -0.133 55.762 56.048 -0.255 0.000 1.234 119 H CB 2.163 31.896 29.762 -0.049 0.000 1.503 119 H HN 0.597 nan 8.280 nan 0.000 0.510 120 Y N -0.121 120.211 120.300 0.052 0.000 2.432 120 Y HA 0.066 4.616 4.550 0.000 0.000 0.252 120 Y C 0.953 177.064 175.900 0.352 0.000 1.097 120 Y CA -0.033 58.145 58.100 0.130 0.000 1.250 120 Y CB 0.746 39.177 38.460 -0.048 0.000 1.245 120 Y HN 0.421 nan 8.280 nan 0.000 0.522 121 F N -0.106 120.000 119.950 0.261 0.000 2.706 121 F HA 0.370 4.897 4.527 0.000 0.000 0.308 121 F C 0.206 176.112 175.800 0.177 0.000 1.095 121 F CA -0.848 57.286 58.000 0.224 0.000 1.244 121 F CB 0.099 39.246 39.000 0.244 0.000 1.063 121 F HN -0.161 nan 8.300 nan 0.000 0.582 122 I N -2.920 117.837 120.570 0.311 0.000 2.969 122 I HA 0.513 4.683 4.170 0.000 0.000 0.307 122 I C -0.831 175.355 176.117 0.114 0.000 1.149 122 I CA -1.134 60.303 61.300 0.228 0.000 1.008 122 I CB 1.646 39.786 38.000 0.234 0.000 1.232 122 I HN -0.279 nan 8.210 nan 0.000 0.435 123 N N 2.326 121.107 118.700 0.135 0.000 2.405 123 N HA 0.387 5.127 4.740 0.000 0.000 0.299 123 N C -1.245 174.265 175.510 0.001 0.000 1.075 123 N CA -0.462 52.569 53.050 -0.031 0.000 0.884 123 N CB 2.134 40.604 38.487 -0.029 0.000 1.194 123 N HN 0.791 nan 8.380 nan 0.000 0.491 124 E N 1.379 121.442 120.200 -0.229 0.000 2.195 124 E HA 0.352 4.702 4.350 0.000 0.000 0.271 124 E C -1.014 175.395 176.600 -0.317 0.000 0.923 124 E CA -0.681 55.610 56.400 -0.181 0.000 0.790 124 E CB 1.588 31.156 29.700 -0.219 0.000 1.155 124 E HN 0.424 nan 8.360 nan 0.000 0.402 125 W N 4.312 125.408 121.300 -0.339 0.000 2.666 125 W HA 0.421 5.081 4.660 -0.000 0.000 0.334 125 W C -0.948 175.262 176.519 -0.515 0.000 1.051 125 W CA -0.784 56.409 57.345 -0.253 0.000 1.224 125 W CB 1.274 30.630 29.460 -0.172 0.000 1.405 125 W HN 0.476 nan 8.180 nan 0.000 0.513 126 F N 1.354 121.361 119.950 0.094 0.000 2.495 126 F HA 0.356 4.883 4.527 0.000 0.000 0.327 126 F C -0.616 175.177 175.800 -0.011 0.000 1.103 126 F CA -0.734 57.208 58.000 -0.097 0.000 0.949 126 F CB 1.499 40.410 39.000 -0.149 0.000 1.142 126 F HN 0.182 nan 8.300 nan 0.000 0.457 127 W N 3.358 124.545 121.300 -0.188 0.000 2.715 127 W HA 0.545 5.205 4.660 0.001 0.000 0.331 127 W C -1.058 175.315 176.519 -0.242 0.000 1.031 127 W CA -1.330 55.909 57.345 -0.178 0.000 1.237 127 W CB 1.934 31.278 29.460 -0.193 0.000 1.378 127 W HN 0.487 nan 8.180 nan 0.000 0.454 128 T N 4.381 118.576 114.554 -0.599 0.000 3.154 128 T HA 0.310 4.660 4.350 0.000 0.000 0.381 128 T C -2.157 172.087 174.700 -0.760 0.000 1.368 128 T CA -1.938 59.805 62.100 -0.596 0.000 1.155 128 T CB 1.439 70.089 68.868 -0.364 0.000 1.120 128 T HN 0.167 nan 8.240 nan 0.000 0.570 129 P HA -0.092 nan 4.420 nan 0.000 0.217 129 P C 0.839 177.872 177.300 -0.445 0.000 1.148 129 P CA 1.172 63.740 63.100 -0.887 0.000 0.828 129 P CB 0.190 31.407 31.700 -0.805 0.000 0.783 130 E N -1.790 118.201 120.200 -0.348 0.000 2.603 130 E HA 0.292 4.642 4.350 0.000 0.000 0.211 130 E C 1.052 177.542 176.600 -0.184 0.000 0.995 130 E CA 0.046 56.315 56.400 -0.217 0.000 0.990 130 E CB 0.273 29.871 29.700 -0.169 0.000 1.036 130 E HN 0.067 nan 8.360 nan 0.000 0.475 131 G N 0.702 109.369 108.800 -0.221 0.000 2.564 131 G HA2 -0.340 3.620 3.960 0.000 0.000 0.273 131 G HA3 -0.340 3.620 3.960 0.000 0.000 0.273 131 G C 0.918 175.730 174.900 -0.146 0.000 1.242 131 G CA -0.132 44.865 45.100 -0.171 0.000 0.951 131 G HN 0.735 nan 8.290 nan 0.000 0.564 132 G N -1.640 107.096 108.800 -0.106 0.000 2.708 132 G HA2 -0.223 3.737 3.960 0.000 0.000 0.229 132 G HA3 -0.223 3.737 3.960 0.000 0.000 0.229 132 G C 0.758 175.614 174.900 -0.072 0.000 1.236 132 G CA 0.967 46.020 45.100 -0.078 0.000 0.749 132 G HN 1.686 nan 8.290 nan 0.000 0.515 133 I N 2.388 122.897 120.570 -0.103 0.000 2.710 133 I HA 0.207 4.377 4.170 0.000 0.000 0.286 133 I C 0.789 176.836 176.117 -0.118 0.000 1.181 133 I CA 0.148 61.394 61.300 -0.090 0.000 1.430 133 I CB 0.947 38.832 38.000 -0.191 0.000 1.367 133 I HN 0.485 nan 8.210 nan 0.000 0.577 134 E N 6.245 126.386 120.200 -0.099 0.000 2.146 134 E HA 0.442 4.792 4.350 0.000 0.000 0.282 134 E C -1.284 175.060 176.600 -0.427 0.000 0.989 134 E CA -0.687 55.564 56.400 -0.247 0.000 0.799 134 E CB 0.958 30.524 29.700 -0.224 0.000 1.088 134 E HN 0.342 nan 8.360 nan 0.000 0.397 135 L N 3.970 124.911 121.223 -0.471 0.000 2.358 135 L HA 0.529 4.869 4.340 0.000 0.000 0.268 135 L C -0.751 175.726 176.870 -0.654 0.000 1.032 135 L CA -0.441 54.111 54.840 -0.481 0.000 0.805 135 L CB 0.761 42.590 42.059 -0.384 0.000 1.253 135 L HN 0.484 nan 8.230 nan 0.000 0.452 136 F N -0.093 119.940 119.950 0.138 0.000 2.556 136 F HA 0.576 5.103 4.527 0.000 0.000 0.314 136 F C -0.158 175.771 175.800 0.215 0.000 1.106 136 F CA -0.592 57.517 58.000 0.181 0.000 0.911 136 F CB 1.473 40.587 39.000 0.191 0.000 1.190 136 F HN 0.331 nan 8.300 nan 0.000 0.448 137 H N 0.519 119.783 119.070 0.324 0.000 3.029 137 H HA 0.387 4.943 4.556 0.000 0.000 0.358 137 H C -1.055 174.479 175.328 0.344 0.000 1.129 137 H CA -0.520 55.691 56.048 0.272 0.000 1.230 137 H CB 2.514 32.364 29.762 0.147 0.000 1.827 137 H HN 0.718 nan 8.280 nan 0.000 0.530 138 S N 1.569 117.447 115.700 0.296 0.000 2.632 138 S HA 0.129 4.599 4.470 0.000 0.000 0.267 138 S C 1.253 176.202 174.600 0.583 0.000 1.276 138 S CA 0.200 58.661 58.200 0.434 0.000 0.998 138 S CB 1.463 64.859 63.200 0.327 0.000 0.953 138 S HN 0.725 nan 8.310 nan 0.000 0.547 139 T N -2.069 112.780 114.554 0.493 0.000 3.037 139 T HA 0.202 4.552 4.350 0.000 0.000 0.252 139 T C 0.562 175.439 174.700 0.296 0.000 1.073 139 T CA 0.020 62.353 62.100 0.388 0.000 1.091 139 T CB -0.299 68.689 68.868 0.200 0.000 0.935 139 T HN 0.672 nan 8.240 nan 0.000 0.488 140 K N 1.594 122.100 120.400 0.177 0.000 2.270 140 K HA 0.237 4.557 4.320 0.000 0.000 0.276 140 K C -0.436 176.025 176.600 -0.231 0.000 1.023 140 K CA -0.330 55.911 56.287 -0.077 0.000 0.955 140 K CB 0.626 33.038 32.500 -0.147 0.000 0.975 140 K HN 0.339 nan 8.250 nan 0.000 0.471 141 Q N 2.035 121.575 119.800 -0.433 0.000 2.297 141 Q HA 0.285 4.625 4.340 0.000 0.000 0.268 141 Q C -1.443 174.236 176.000 -0.534 0.000 1.045 141 Q CA -0.795 54.734 55.803 -0.457 0.000 0.861 141 Q CB 1.686 30.149 28.738 -0.459 0.000 1.344 141 Q HN 0.531 nan 8.270 nan 0.000 0.452 142 Y N 0.794 120.988 120.300 -0.176 0.000 2.705 142 Y HA 0.217 4.767 4.550 -0.000 0.000 0.355 142 Y C -1.783 174.018 175.900 -0.165 0.000 1.039 142 Y CA -1.665 56.354 58.100 -0.134 0.000 1.233 142 Y CB 1.178 39.574 38.460 -0.106 0.000 1.103 142 Y HN 0.551 nan 8.280 nan 0.000 0.624 143 P HA -0.065 nan 4.420 nan 0.000 0.233 143 P C 0.025 177.199 177.300 -0.210 0.000 1.167 143 P CA 0.826 63.620 63.100 -0.509 0.000 0.770 143 P CB 0.622 32.133 31.700 -0.314 0.000 0.837 144 N N 0.284 118.949 118.700 -0.058 0.000 2.476 144 N HA 0.184 4.924 4.740 0.000 0.000 0.257 144 N C 0.767 176.140 175.510 -0.228 0.000 0.970 144 N CA -0.395 52.583 53.050 -0.119 0.000 0.938 144 N CB 0.819 39.249 38.487 -0.096 0.000 1.144 144 N HN -0.206 nan 8.380 nan 0.000 0.500 145 M N 2.159 121.386 119.600 -0.622 0.000 2.279 145 M HA -0.101 4.379 4.480 0.000 0.000 0.264 145 M C 0.015 176.070 176.300 -0.409 0.000 1.062 145 M CA 1.531 56.278 55.300 -0.921 0.000 1.099 145 M CB 0.276 32.113 32.600 -1.271 0.000 1.394 145 M HN 0.385 nan 8.290 nan 0.000 0.426 146 D N 0.681 120.918 120.400 -0.272 0.000 2.371 146 D HA -0.029 4.611 4.640 0.000 0.000 0.221 146 D C 0.008 176.230 176.300 -0.130 0.000 0.986 146 D CA 0.750 54.648 54.000 -0.171 0.000 0.899 146 D CB 0.031 40.756 40.800 -0.125 0.000 0.902 146 D HN 0.392 nan 8.370 nan 0.000 0.530 147 E N 1.026 121.152 120.200 -0.123 0.000 2.121 147 E HA 0.260 4.610 4.350 0.000 0.000 0.255 147 E C 0.117 176.658 176.600 -0.098 0.000 0.906 147 E CA -0.364 55.988 56.400 -0.080 0.000 0.745 147 E CB 1.546 31.222 29.700 -0.041 0.000 1.155 147 E HN 0.178 nan 8.360 nan 0.000 0.424 148 L N 3.471 124.607 121.223 -0.145 0.000 2.452 148 L HA 0.165 4.505 4.340 0.000 0.000 0.267 148 L C -1.716 174.958 176.870 -0.326 0.000 1.188 148 L CA -1.683 52.993 54.840 -0.272 0.000 0.821 148 L CB 0.330 42.264 42.059 -0.207 0.000 1.102 148 L HN 0.131 nan 8.230 nan 0.000 0.470 149 P HA 0.058 nan 4.420 nan 0.000 0.226 149 P C -0.875 176.255 177.300 -0.284 0.000 1.783 149 P CA 0.168 62.920 63.100 -0.580 0.000 0.980 149 P CB -0.225 30.764 31.700 -1.185 0.000 1.967 150 V N -2.648 117.191 119.914 -0.126 0.000 3.159 150 V HA 0.472 4.592 4.120 0.000 0.000 0.308 150 V C -0.091 176.001 176.094 -0.002 0.000 1.190 150 V CA -1.369 60.917 62.300 -0.023 0.000 1.037 150 V CB 1.811 33.642 31.823 0.012 0.000 1.060 150 V HN -0.239 nan 8.190 nan 0.000 0.437 151 V N 2.673 122.598 119.914 0.018 0.000 2.584 151 V HA 0.437 4.557 4.120 0.000 0.000 0.303 151 V C 1.791 177.890 176.094 0.008 0.000 1.035 151 V CA 2.003 64.312 62.300 0.016 0.000 1.172 151 V CB -0.195 31.642 31.823 0.023 0.000 0.896 151 V HN 2.067 nan 8.190 nan 0.000 0.486 152 G N 3.411 112.212 108.800 0.002 0.000 2.234 152 G HA2 -0.164 3.796 3.960 0.000 0.000 0.235 152 G HA3 -0.164 3.796 3.960 0.000 0.000 0.235 152 G C 0.572 175.464 174.900 -0.013 0.000 0.997 152 G CA 0.276 45.374 45.100 -0.004 0.000 0.623 152 G HN 1.278 nan 8.290 nan 0.000 0.514 153 G N -0.386 108.404 108.800 -0.017 0.000 3.441 153 G HA2 0.649 4.609 3.960 0.000 0.000 0.195 153 G HA3 0.649 4.609 3.960 0.000 0.000 0.195 153 G C 1.347 176.242 174.900 -0.008 0.000 1.633 153 G CA 1.244 46.328 45.100 -0.026 0.000 0.895 153 G HN 1.294 nan 8.290 nan 0.000 0.654 154 A N -1.080 121.749 122.820 0.015 0.000 2.275 154 A HA 0.558 4.878 4.320 0.000 0.000 0.212 154 A C 1.245 178.882 177.584 0.088 0.000 1.201 154 A CA 1.273 53.349 52.037 0.064 0.000 0.843 154 A CB -0.853 18.257 19.000 0.183 0.000 0.873 154 A HN 2.353 nan 8.150 nan 0.000 0.492 155 G N -0.568 108.267 108.800 0.059 0.000 2.705 155 G HA2 -0.129 3.831 3.960 0.000 0.000 0.686 155 G HA3 -0.129 3.831 3.960 0.000 0.000 0.686 155 G C -0.370 174.581 174.900 0.085 0.000 1.285 155 G CA -0.457 44.675 45.100 0.055 0.000 0.800 155 G HN 0.666 nan 8.290 nan 0.000 0.611 156 R N -0.141 120.390 120.500 0.052 0.000 2.801 156 R HA 0.539 4.879 4.340 0.000 0.000 0.273 156 R C 1.066 177.429 176.300 0.104 0.000 1.080 156 R CA 0.718 56.848 56.100 0.050 0.000 1.197 156 R CB 0.424 30.745 30.300 0.035 0.000 1.109 156 R HN 1.131 nan 8.270 nan 0.000 0.535 157 G N -0.113 108.750 108.800 0.106 0.000 2.574 157 G HA2 0.268 4.228 3.960 0.000 0.000 0.299 157 G HA3 0.268 4.228 3.960 0.000 0.000 0.299 157 G C -1.383 173.551 174.900 0.057 0.000 1.298 157 G CA -0.651 44.533 45.100 0.141 0.000 0.952 157 G HN 0.409 nan 8.290 nan 0.000 0.477 158 D N 0.151 120.578 120.400 0.046 0.000 2.302 158 D HA 0.425 5.065 4.640 0.000 0.000 0.248 158 D C 0.099 176.346 176.300 -0.088 0.000 1.094 158 D CA 0.321 54.279 54.000 -0.070 0.000 0.897 158 D CB 1.973 42.712 40.800 -0.101 0.000 1.200 158 D HN 0.084 nan 8.370 nan 0.000 0.429 159 L N 1.641 122.735 121.223 -0.216 0.000 2.354 159 L HA 0.436 4.776 4.340 0.000 0.000 0.269 159 L C -0.971 175.706 176.870 -0.322 0.000 1.005 159 L CA -0.999 53.788 54.840 -0.089 0.000 0.819 159 L CB 1.301 43.373 42.059 0.022 0.000 1.311 159 L HN 0.297 nan 8.230 nan 0.000 0.423 160 Y N -0.197 120.246 120.300 0.238 0.000 2.409 160 Y HA 0.373 4.923 4.550 0.000 0.000 0.343 160 Y C 0.394 176.449 175.900 0.258 0.000 0.973 160 Y CA -0.793 57.433 58.100 0.210 0.000 1.064 160 Y CB 2.232 40.782 38.460 0.150 0.000 1.207 160 Y HN 0.515 nan 8.280 nan 0.000 0.452 161 S N 2.973 118.881 115.700 0.346 0.000 2.585 161 S HA 0.782 5.252 4.470 0.000 0.000 0.277 161 S C -0.723 173.923 174.600 0.077 0.000 1.241 161 S CA -0.634 57.691 58.200 0.210 0.000 1.041 161 S CB 0.849 64.185 63.200 0.227 0.000 0.987 161 S HN 0.547 nan 8.310 nan 0.000 0.512 162 I N 2.006 122.537 120.570 -0.064 0.000 2.447 162 I HA 0.247 4.417 4.170 0.000 0.000 0.287 162 I C -0.690 175.357 176.117 -0.117 0.000 1.023 162 I CA -0.729 60.529 61.300 -0.070 0.000 1.083 162 I CB 1.940 39.885 38.000 -0.093 0.000 1.245 162 I HN 0.490 nan 8.210 nan 0.000 0.434 163 Q N 5.070 124.827 119.800 -0.072 0.000 2.406 163 Q HA 0.237 4.577 4.340 0.000 0.000 0.242 163 Q C 0.136 176.088 176.000 -0.080 0.000 1.036 163 Q CA -0.307 55.450 55.803 -0.076 0.000 0.904 163 Q CB 1.203 29.917 28.738 -0.041 0.000 1.244 163 Q HN 0.761 nan 8.270 nan 0.000 0.478 164 S N 2.184 117.818 115.700 -0.111 0.000 2.579 164 S HA 0.280 4.750 4.470 0.000 0.000 0.275 164 S C 0.217 174.757 174.600 -0.100 0.000 1.345 164 S CA -0.459 57.672 58.200 -0.115 0.000 1.031 164 S CB 1.485 64.588 63.200 -0.161 0.000 0.892 164 S HN 0.356 nan 8.310 nan 0.000 0.529 165 E N 1.091 121.236 120.200 -0.091 0.000 2.264 165 E HA 0.474 4.824 4.350 0.000 0.000 0.260 165 E C -2.786 173.744 176.600 -0.116 0.000 0.961 165 E CA -2.491 53.858 56.400 -0.084 0.000 0.834 165 E CB 0.755 30.424 29.700 -0.052 0.000 1.230 165 E HN 0.391 nan 8.360 nan 0.000 0.412 166 P HA -0.006 nan 4.420 nan 0.000 0.263 166 P C -0.427 176.791 177.300 -0.136 0.000 1.195 166 P CA 0.648 63.656 63.100 -0.153 0.000 0.762 166 P CB 0.237 31.871 31.700 -0.110 0.000 0.799 167 K N -0.178 120.071 120.400 -0.252 0.000 3.274 167 K HA -0.270 4.050 4.320 0.000 0.000 0.300 167 K C 0.403 177.067 176.600 0.105 0.000 1.230 167 K CA 0.667 56.892 56.287 -0.103 0.000 0.884 167 K CB -1.349 31.253 32.500 0.171 0.000 1.242 167 K HN 0.602 nan 8.250 nan 0.000 0.467 168 Q N 1.101 120.884 119.800 -0.028 0.000 2.330 168 Q HA 0.249 4.589 4.340 0.000 0.000 0.279 168 Q C -0.818 175.293 176.000 0.184 0.000 1.024 168 Q CA 0.035 55.870 55.803 0.053 0.000 0.900 168 Q CB 0.524 29.253 28.738 -0.015 0.000 1.221 168 Q HN 0.256 nan 8.270 nan 0.000 0.396 169 L N 5.673 127.033 121.223 0.228 0.000 2.343 169 L HA 0.496 4.836 4.340 0.000 0.000 0.278 169 L C -1.692 175.337 176.870 0.265 0.000 0.996 169 L CA -0.335 54.683 54.840 0.296 0.000 0.831 169 L CB 1.477 43.677 42.059 0.236 0.000 1.232 169 L HN 0.619 nan 8.230 nan 0.000 0.413 170 I N 5.774 126.500 120.570 0.260 0.000 2.378 170 I HA 0.338 4.508 4.170 0.000 0.000 0.291 170 I C -1.087 175.190 176.117 0.266 0.000 0.992 170 I CA -0.392 61.034 61.300 0.211 0.000 1.154 170 I CB 1.455 39.540 38.000 0.142 0.000 1.315 170 I HN 0.475 nan 8.210 nan 0.000 0.448 171 Y N 5.563 125.825 120.300 -0.062 0.000 2.331 171 Y HA 0.644 5.194 4.550 0.000 0.000 0.338 171 Y C -0.164 175.605 175.900 -0.217 0.000 0.992 171 Y CA -0.834 57.068 58.100 -0.330 0.000 1.121 171 Y CB 1.765 39.943 38.460 -0.470 0.000 1.184 171 Y HN 0.513 nan 8.280 nan 0.000 0.469 172 S N 8.980 124.282 115.700 -0.663 0.000 2.718 172 S HA 0.537 5.007 4.470 0.000 0.000 0.294 172 S C -2.930 171.336 174.600 -0.555 0.000 1.157 172 S CA -1.677 56.357 58.200 -0.276 0.000 1.121 172 S CB 0.410 63.903 63.200 0.489 0.000 1.015 172 S HN 0.477 nan 8.310 nan 0.000 0.479 173 P HA 0.125 nan 4.420 nan 0.000 0.272 173 P C -0.371 176.904 177.300 -0.042 0.000 1.240 173 P CA -0.402 62.489 63.100 -0.349 0.000 0.791 173 P CB 0.222 31.866 31.700 -0.094 0.000 0.978 174 N N 1.194 119.796 118.700 -0.165 0.000 2.353 174 N HA -0.128 4.612 4.740 0.000 0.000 0.248 174 N C -0.160 175.112 175.510 -0.397 0.000 1.240 174 N CA -0.128 52.748 53.050 -0.289 0.000 0.862 174 N CB -0.406 37.824 38.487 -0.428 0.000 1.086 174 N HN 0.654 nan 8.380 nan 0.000 0.453 175 H N -2.440 116.468 119.070 -0.270 0.000 3.829 175 H HA -0.179 4.377 4.556 0.000 0.000 0.153 175 H C -0.933 174.253 175.328 -0.235 0.000 0.816 175 H CA 0.474 56.328 56.048 -0.324 0.000 1.249 175 H CB -1.424 28.195 29.762 -0.238 0.000 0.854 175 H HN 0.573 nan 8.280 nan 0.000 0.467 176 Y N 1.291 121.567 120.300 -0.040 0.000 2.320 176 Y HA 0.287 4.837 4.550 -0.000 0.000 0.324 176 Y C 0.722 176.486 175.900 -0.227 0.000 1.190 176 Y CA -0.429 57.630 58.100 -0.068 0.000 1.215 176 Y CB 0.872 39.279 38.460 -0.089 0.000 1.221 176 Y HN 0.103 nan 8.280 nan 0.000 0.486 177 M N 5.966 125.571 119.600 0.008 0.000 2.146 177 M HA 0.257 4.737 4.480 0.000 0.000 0.357 177 M C -0.832 175.341 176.300 -0.211 0.000 1.261 177 M CA 0.155 55.358 55.300 -0.163 0.000 1.106 177 M CB 0.171 32.734 32.600 -0.063 0.000 1.612 177 M HN 0.887 nan 8.290 nan 0.000 0.470 178 H N 2.090 121.040 119.070 -0.200 0.000 2.966 178 H HA 0.947 5.503 4.556 -0.000 0.000 0.330 178 H C -1.043 174.224 175.328 -0.102 0.000 1.292 178 H CA -1.076 54.900 56.048 -0.120 0.000 1.127 178 H CB 1.852 31.598 29.762 -0.026 0.000 1.863 178 H HN 0.785 nan 8.280 nan 0.000 0.543 179 G N -0.085 108.954 108.800 0.399 0.000 2.488 179 G HA2 0.451 4.411 3.960 0.000 0.000 0.301 179 G HA3 0.451 4.411 3.960 0.000 0.000 0.301 179 G C -2.017 173.202 174.900 0.531 0.000 1.339 179 G CA -0.505 44.872 45.100 0.462 0.000 0.803 179 G HN 0.821 nan 8.290 nan 0.000 0.482 180 F N -2.213 117.998 119.950 0.434 0.000 2.741 180 F HA 0.866 5.394 4.527 0.000 0.000 0.311 180 F C -1.639 174.375 175.800 0.358 0.000 1.149 180 F CA -1.365 56.773 58.000 0.231 0.000 0.930 180 F CB 1.615 40.627 39.000 0.020 0.000 1.312 180 F HN 0.804 nan 8.300 nan 0.000 0.450 181 V N 1.422 121.595 119.914 0.433 0.000 3.049 181 V HA 0.498 4.618 4.120 0.000 0.000 0.309 181 V C -1.645 174.636 176.094 0.312 0.000 1.148 181 V CA -0.701 61.790 62.300 0.318 0.000 0.990 181 V CB 2.133 34.124 31.823 0.280 0.000 1.039 181 V HN 0.998 nan 8.190 nan 0.000 0.430 182 N N 6.210 125.062 118.700 0.253 0.000 2.469 182 N HA 0.452 5.192 4.740 0.000 0.000 0.239 182 N C -1.900 173.669 175.510 0.098 0.000 1.053 182 N CA -2.062 51.084 53.050 0.160 0.000 0.937 182 N CB 1.703 40.286 38.487 0.160 0.000 1.163 182 N HN 0.462 nan 8.380 nan 0.000 0.509 183 P HA 0.071 nan 4.420 nan 0.000 0.261 183 P C 0.233 177.552 177.300 0.030 0.000 1.268 183 P CA 0.147 63.276 63.100 0.049 0.000 0.833 183 P CB 0.059 31.787 31.700 0.047 0.000 1.231 184 T N -1.552 113.019 114.554 0.029 0.000 2.849 184 T HA 0.239 4.589 4.350 0.000 0.000 0.276 184 T C 0.664 175.376 174.700 0.020 0.000 0.971 184 T CA -0.363 61.747 62.100 0.017 0.000 0.949 184 T CB 0.562 69.435 68.868 0.008 0.000 1.093 184 T HN -0.137 nan 8.240 nan 0.000 0.545 185 D N -1.248 119.160 120.400 0.013 0.000 2.358 185 D HA 0.219 4.859 4.640 0.000 0.000 0.224 185 D C -0.004 176.304 176.300 0.014 0.000 1.123 185 D CA -0.311 53.697 54.000 0.013 0.000 0.833 185 D CB -0.143 40.662 40.800 0.008 0.000 0.946 185 D HN 0.544 nan 8.370 nan 0.000 0.505 186 K N -0.748 119.661 120.400 0.015 0.000 2.469 186 K HA 0.411 4.731 4.320 0.000 0.000 0.254 186 K C -0.781 175.832 176.600 0.021 0.000 0.939 186 K CA -0.765 55.530 56.287 0.013 0.000 0.812 186 K CB 2.058 34.560 32.500 0.002 0.000 1.301 186 K HN -0.196 nan 8.250 nan 0.000 0.433 187 T N 2.370 116.938 114.554 0.025 0.000 2.930 187 T HA 0.239 4.589 4.350 0.000 0.000 0.306 187 T C -0.157 174.554 174.700 0.018 0.000 1.045 187 T CA 0.019 62.141 62.100 0.037 0.000 1.134 187 T CB 0.120 69.012 68.868 0.040 0.000 0.961 187 T HN 0.226 nan 8.240 nan 0.000 0.545 188 L N 5.234 126.470 121.223 0.023 0.000 2.381 188 L HA 0.493 4.833 4.340 0.000 0.000 0.268 188 L C -2.168 174.679 176.870 -0.039 0.000 0.997 188 L CA -2.559 52.266 54.840 -0.024 0.000 0.818 188 L CB 2.645 44.683 42.059 -0.035 0.000 1.310 188 L HN 0.406 nan 8.230 nan 0.000 0.416 189 P HA 0.358 nan 4.420 nan 0.000 0.278 189 P C -1.121 176.023 177.300 -0.261 0.000 1.238 189 P CA -0.198 62.811 63.100 -0.151 0.000 0.794 189 P CB 2.219 33.805 31.700 -0.191 0.000 0.955 190 I N 1.131 121.515 120.570 -0.310 0.000 2.841 190 I HA 0.355 4.525 4.170 0.000 0.000 0.298 190 I C -1.601 174.154 176.117 -0.603 0.000 1.304 190 I CA -1.129 59.860 61.300 -0.518 0.000 1.019 190 I CB 2.421 40.035 38.000 -0.644 0.000 1.282 190 I HN -0.017 nan 8.210 nan 0.000 0.432 191 V N 6.564 126.107 119.914 -0.617 0.000 2.495 191 V HA 0.512 4.632 4.120 0.000 0.000 0.298 191 V C -0.869 174.803 176.094 -0.704 0.000 1.031 191 V CA -0.411 61.565 62.300 -0.540 0.000 0.871 191 V CB 1.607 33.292 31.823 -0.229 0.000 0.988 191 V HN 0.438 nan 8.190 nan 0.000 0.432 192 F N 3.079 122.756 119.950 -0.456 0.000 2.480 192 F HA 0.739 5.266 4.527 -0.000 0.000 0.329 192 F C -0.019 175.274 175.800 -0.846 0.000 1.091 192 F CA -0.981 56.521 58.000 -0.830 0.000 0.972 192 F CB 1.983 40.086 39.000 -1.496 0.000 1.150 192 F HN 0.150 nan 8.300 nan 0.000 0.467 193 V N 2.227 121.821 119.914 -0.534 0.000 2.487 193 V HA 0.321 4.441 4.120 0.000 0.000 0.298 193 V C -1.186 174.817 176.094 -0.153 0.000 1.028 193 V CA -0.987 61.127 62.300 -0.310 0.000 0.860 193 V CB 1.657 33.270 31.823 -0.351 0.000 0.991 193 V HN 0.685 nan 8.190 nan 0.000 0.427 194 W N 5.664 127.109 121.300 0.241 0.000 2.336 194 W HA 0.532 5.192 4.660 -0.000 0.000 0.315 194 W C -0.236 176.459 176.519 0.292 0.000 1.016 194 W CA -0.895 56.587 57.345 0.228 0.000 1.318 194 W CB 1.702 31.253 29.460 0.153 0.000 1.247 194 W HN 0.475 nan 8.180 nan 0.000 0.414 195 M N 4.066 123.985 119.600 0.531 0.000 2.113 195 M HA 0.327 4.807 4.480 0.000 0.000 0.352 195 M C 0.724 177.250 176.300 0.377 0.000 1.170 195 M CA -0.553 55.020 55.300 0.455 0.000 1.053 195 M CB 1.176 34.058 32.600 0.471 0.000 1.601 195 M HN 0.341 nan 8.290 nan 0.000 0.459 196 R N 4.109 124.813 120.500 0.340 0.000 2.485 196 R HA -0.081 4.259 4.340 0.000 0.000 0.304 196 R C -0.314 176.133 176.300 0.244 0.000 0.934 196 R CA 0.394 56.661 56.100 0.279 0.000 1.102 196 R CB 0.114 30.566 30.300 0.254 0.000 0.906 196 R HN 0.848 nan 8.270 nan 0.000 0.407 197 N N 1.723 120.560 118.700 0.229 0.000 2.495 197 N HA -0.023 4.717 4.740 0.000 0.000 0.294 197 N C 0.188 175.790 175.510 0.153 0.000 1.276 197 N CA -0.366 52.797 53.050 0.188 0.000 0.973 197 N CB 0.327 38.919 38.487 0.174 0.000 1.143 197 N HN 0.367 nan 8.380 nan 0.000 0.589 198 E N -1.540 118.739 120.200 0.131 0.000 2.427 198 E HA -0.004 4.346 4.350 0.000 0.000 0.196 198 E C 1.404 178.060 176.600 0.093 0.000 1.028 198 E CA 0.836 57.299 56.400 0.104 0.000 0.864 198 E CB -0.678 29.078 29.700 0.093 0.000 0.813 198 E HN 0.534 nan 8.360 nan 0.000 0.514 199 V N -3.047 116.938 119.914 0.117 0.000 3.643 199 V HA 0.556 4.676 4.120 0.000 0.000 0.280 199 V C 1.124 177.221 176.094 0.005 0.000 1.351 199 V CA 0.020 62.378 62.300 0.096 0.000 1.073 199 V CB -0.157 31.766 31.823 0.167 0.000 0.863 199 V HN 0.256 nan 8.190 nan 0.000 0.436 200 A N 3.267 126.080 122.820 -0.011 0.000 2.565 200 A HA 0.474 4.794 4.320 0.000 0.000 0.237 200 A C -1.308 176.096 177.584 -0.301 0.000 1.053 200 A CA -0.354 51.514 52.037 -0.283 0.000 0.755 200 A CB -0.693 18.304 19.000 -0.004 0.000 0.980 200 A HN 0.549 nan 8.150 nan 0.000 0.506 201 P HA 0.109 nan 4.420 nan 0.000 0.271 201 P C -0.689 176.470 177.300 -0.235 0.000 1.244 201 P CA -0.260 62.605 63.100 -0.392 0.000 0.793 201 P CB 0.435 31.793 31.700 -0.570 0.000 0.984 202 D N 0.203 120.483 120.400 -0.200 0.000 2.441 202 D HA 0.240 4.880 4.640 0.000 0.000 0.221 202 D C -0.453 175.784 176.300 -0.104 0.000 1.156 202 D CA -0.296 53.688 54.000 -0.027 0.000 0.896 202 D CB -0.828 39.990 40.800 0.030 0.000 1.028 202 D HN 0.022 nan 8.370 nan 0.000 0.509 203 F N 3.051 123.009 119.950 0.013 0.000 2.399 203 F HA 0.245 4.772 4.527 -0.000 0.000 0.313 203 F C -0.785 174.933 175.800 -0.137 0.000 1.202 203 F CA -1.834 56.165 58.000 -0.002 0.000 1.192 203 F CB 0.155 39.206 39.000 0.086 0.000 1.256 203 F HN 0.286 nan 8.300 nan 0.000 0.558 204 P HA -0.219 nan 4.420 nan 0.000 0.216 204 P C 0.688 177.619 177.300 -0.616 0.000 1.154 204 P CA 1.958 64.893 63.100 -0.275 0.000 0.865 204 P CB -0.104 31.456 31.700 -0.232 0.000 0.789 205 Y N -2.663 117.500 120.300 -0.228 0.000 2.461 205 Y HA 0.085 4.635 4.550 -0.000 0.000 0.277 205 Y C 0.697 176.477 175.900 -0.199 0.000 1.182 205 Y CA -0.011 57.939 58.100 -0.251 0.000 1.276 205 Y CB -0.946 37.463 38.460 -0.085 0.000 1.087 205 Y HN 0.149 nan 8.280 nan 0.000 0.519 206 H N -0.439 118.760 119.070 0.215 0.000 2.820 206 H HA -0.172 4.384 4.556 0.000 0.000 0.295 206 H C 0.223 175.652 175.328 0.169 0.000 1.187 206 H CA 1.030 57.180 56.048 0.169 0.000 1.144 206 H CB -1.838 27.983 29.762 0.098 0.000 1.354 206 H HN 0.635 nan 8.280 nan 0.000 0.395 207 D N -0.956 119.590 120.400 0.243 0.000 2.398 207 D HA 0.254 4.894 4.640 0.000 0.000 0.210 207 D C 1.795 178.209 176.300 0.190 0.000 1.094 207 D CA 0.628 54.735 54.000 0.178 0.000 0.839 207 D CB 0.268 41.126 40.800 0.097 0.000 0.963 207 D HN 0.518 nan 8.370 nan 0.000 0.506 208 G N -0.216 108.708 108.800 0.207 0.000 2.194 208 G HA2 -0.123 3.837 3.960 0.000 0.000 0.236 208 G HA3 -0.123 3.837 3.960 0.000 0.000 0.236 208 G C 1.192 176.047 174.900 -0.077 0.000 0.987 208 G CA 0.385 45.604 45.100 0.197 0.000 0.635 208 G HN 1.385 nan 8.290 nan 0.000 0.520 209 G N -1.278 107.215 108.800 -0.512 0.000 2.231 209 G HA2 -0.162 3.798 3.960 0.000 0.000 0.206 209 G HA3 -0.162 3.798 3.960 0.000 0.000 0.206 209 G C 1.292 175.911 174.900 -0.468 0.000 0.996 209 G CA 0.813 45.217 45.100 -1.160 0.000 0.645 209 G HN 0.601 nan 8.290 nan 0.000 0.498 210 M N 0.441 119.863 119.600 -0.297 0.000 2.132 210 M HA 0.121 4.601 4.480 0.000 0.000 0.263 210 M C 2.391 178.547 176.300 -0.239 0.000 1.065 210 M CA 1.749 56.810 55.300 -0.398 0.000 1.122 210 M CB -1.067 31.143 32.600 -0.650 0.000 1.365 210 M HN 0.392 nan 8.290 nan 0.000 0.411 211 R N 1.082 121.531 120.500 -0.084 0.000 2.096 211 R HA -0.166 4.174 4.340 0.000 0.000 0.235 211 R C 1.679 177.948 176.300 -0.052 0.000 1.127 211 R CA 1.677 57.784 56.100 0.012 0.000 0.968 211 R CB -0.234 30.030 30.300 -0.060 0.000 0.861 211 R HN 0.335 nan 8.270 nan 0.000 0.440 212 E N -0.370 119.780 120.200 -0.084 0.000 2.077 212 E HA -0.205 4.145 4.350 0.000 0.000 0.193 212 E C 1.682 178.051 176.600 -0.385 0.000 0.989 212 E CA 1.642 58.021 56.400 -0.034 0.000 0.800 212 E CB -0.569 29.258 29.700 0.211 0.000 0.746 212 E HN 0.403 nan 8.360 nan 0.000 0.452 213 Y N 0.250 119.983 120.300 -0.944 0.000 2.097 213 Y HA -0.282 4.268 4.550 0.000 0.000 0.282 213 Y C 1.744 177.151 175.900 -0.820 0.000 1.152 213 Y CA 1.659 58.885 58.100 -1.456 0.000 1.136 213 Y CB -0.506 37.148 38.460 -1.344 0.000 0.975 213 Y HN 0.004 nan 8.280 nan 0.000 0.498 214 F N 0.618 120.262 119.950 -0.510 0.000 2.171 214 F HA -0.179 4.348 4.527 -0.000 0.000 0.300 214 F C 2.776 178.391 175.800 -0.309 0.000 1.090 214 F CA 1.891 59.622 58.000 -0.448 0.000 1.293 214 F CB -1.021 37.886 39.000 -0.155 0.000 1.013 214 F HN 0.174 nan 8.300 nan 0.000 0.486 215 Q N 0.081 119.850 119.800 -0.052 0.000 2.167 215 Q HA -0.098 4.242 4.340 0.000 0.000 0.202 215 Q C 2.212 178.171 176.000 -0.067 0.000 0.970 215 Q CA 1.241 57.029 55.803 -0.025 0.000 0.855 215 Q CB -0.141 28.603 28.738 0.010 0.000 0.911 215 Q HN 0.353 nan 8.270 nan 0.000 0.438 216 A N -0.063 122.662 122.820 -0.159 0.000 1.929 216 A HA -0.073 4.247 4.320 0.000 0.000 0.216 216 A C 1.940 179.436 177.584 -0.146 0.000 1.176 216 A CA 1.428 53.393 52.037 -0.121 0.000 0.628 216 A CB -0.301 18.634 19.000 -0.109 0.000 0.816 216 A HN 0.412 nan 8.150 nan 0.000 0.444 217 V N -3.757 115.993 119.914 -0.274 0.000 3.565 217 V HA 0.476 4.596 4.120 0.000 0.000 0.260 217 V C 1.003 177.028 176.094 -0.115 0.000 1.231 217 V CA 0.411 62.583 62.300 -0.213 0.000 1.100 217 V CB -0.462 31.136 31.823 -0.376 0.000 0.807 217 V HN 0.440 nan 8.190 nan 0.000 0.454 218 G N 2.223 110.959 108.800 -0.107 0.000 2.415 218 G HA2 0.677 4.637 3.960 0.000 0.000 0.327 218 G HA3 0.677 4.637 3.960 0.000 0.000 0.327 218 G C -3.019 171.863 174.900 -0.030 0.000 1.182 218 G CA -1.640 43.412 45.100 -0.079 0.000 0.924 218 G HN 0.222 nan 8.290 nan 0.000 0.470 219 P HA 0.164 nan 4.420 nan 0.000 0.271 219 P C -0.105 177.230 177.300 0.058 0.000 1.216 219 P CA -0.436 62.683 63.100 0.031 0.000 0.776 219 P CB 1.308 33.038 31.700 0.050 0.000 0.881 220 R N 2.849 123.379 120.500 0.050 0.000 2.491 220 R HA 0.254 4.594 4.340 0.000 0.000 0.283 220 R C 0.062 176.398 176.300 0.059 0.000 1.072 220 R CA -0.362 55.773 56.100 0.058 0.000 1.048 220 R CB -0.108 30.220 30.300 0.047 0.000 0.983 220 R HN 0.453 nan 8.270 nan 0.000 0.450 221 I N 4.854 125.462 120.570 0.062 0.000 2.308 221 I HA 0.025 4.195 4.170 0.000 0.000 0.293 221 I C 1.457 177.592 176.117 0.031 0.000 1.078 221 I CA -0.079 61.244 61.300 0.039 0.000 1.292 221 I CB 1.381 39.400 38.000 0.032 0.000 1.423 221 I HN 0.833 nan 8.210 nan 0.000 0.493 222 T N -0.112 114.455 114.554 0.022 0.000 3.044 222 T HA 0.028 4.378 4.350 0.000 0.000 0.255 222 T C 0.514 175.221 174.700 0.011 0.000 1.073 222 T CA 0.121 62.233 62.100 0.020 0.000 1.125 222 T CB 0.122 69.001 68.868 0.019 0.000 0.908 222 T HN 0.431 nan 8.240 nan 0.000 0.480 223 D N 0.897 121.298 120.400 0.001 0.000 2.454 223 D HA 0.546 5.186 4.640 0.000 0.000 0.247 223 D C 1.415 177.705 176.300 -0.017 0.000 1.129 223 D CA -0.281 53.715 54.000 -0.006 0.000 0.877 223 D CB 1.050 41.845 40.800 -0.009 0.000 1.082 223 D HN 0.136 nan 8.370 nan 0.000 0.537 224 L N 4.113 125.331 121.223 -0.009 0.000 2.089 224 L HA -0.208 4.132 4.340 0.000 0.000 0.213 224 L C 1.715 178.568 176.870 -0.030 0.000 1.079 224 L CA 2.011 56.843 54.840 -0.013 0.000 0.758 224 L CB -1.229 40.830 42.059 0.001 0.000 0.891 224 L HN 0.521 nan 8.230 nan 0.000 0.433 225 N N -0.388 118.297 118.700 -0.025 0.000 2.467 225 N HA -0.003 4.737 4.740 0.000 0.000 0.184 225 N C -0.183 175.303 175.510 -0.041 0.000 1.106 225 N CA 0.499 53.532 53.050 -0.028 0.000 0.892 225 N CB 0.090 38.566 38.487 -0.017 0.000 0.969 225 N HN 0.749 nan 8.380 nan 0.000 0.454 226 N N 0.961 119.630 118.700 -0.051 0.000 2.607 226 N HA 0.226 4.966 4.740 0.000 0.000 0.271 226 N C -0.687 174.769 175.510 -0.090 0.000 1.142 226 N CA -0.234 52.780 53.050 -0.060 0.000 0.810 226 N CB 1.950 40.416 38.487 -0.035 0.000 1.306 226 N HN -0.015 nan 8.380 nan 0.000 0.536 227 L N 2.275 123.401 121.223 -0.162 0.000 2.483 227 L HA 0.217 4.557 4.340 0.000 0.000 0.276 227 L C -1.492 175.293 176.870 -0.142 0.000 1.213 227 L CA -1.060 53.614 54.840 -0.277 0.000 0.843 227 L CB -0.201 41.472 42.059 -0.642 0.000 1.107 227 L HN 0.186 nan 8.230 nan 0.000 0.487 228 P HA 0.024 nan 4.420 nan 0.000 0.272 228 P C -0.601 176.770 177.300 0.117 0.000 1.240 228 P CA -0.513 62.617 63.100 0.050 0.000 0.791 228 P CB 0.416 32.171 31.700 0.091 0.000 0.978 229 E N 0.930 121.179 120.200 0.082 0.000 2.442 229 E HA 0.068 4.418 4.350 0.000 0.000 0.262 229 E C -0.897 175.756 176.600 0.089 0.000 1.004 229 E CA -0.085 56.363 56.400 0.080 0.000 0.928 229 E CB 0.120 29.844 29.700 0.041 0.000 0.937 229 E HN 0.323 nan 8.360 nan 0.000 0.446 230 L N 4.204 125.466 121.223 0.066 0.000 2.322 230 L HA 0.339 4.679 4.340 0.000 0.000 0.281 230 L C 0.373 177.232 176.870 -0.019 0.000 1.014 230 L CA -0.700 54.132 54.840 -0.014 0.000 0.815 230 L CB 1.763 43.762 42.059 -0.100 0.000 1.247 230 L HN 0.684 nan 8.230 nan 0.000 0.421 231 T N -2.044 112.494 114.554 -0.028 0.000 2.948 231 T HA 0.291 4.641 4.350 0.000 0.000 0.285 231 T C 0.869 175.554 174.700 -0.025 0.000 1.019 231 T CA -0.865 61.225 62.100 -0.018 0.000 1.013 231 T CB 1.372 70.235 68.868 -0.008 0.000 1.117 231 T HN 0.415 nan 8.240 nan 0.000 0.533 232 N N 0.689 119.380 118.700 -0.015 0.000 2.149 232 N HA -0.085 4.655 4.740 0.000 0.000 0.188 232 N C 2.131 177.637 175.510 -0.006 0.000 1.019 232 N CA 1.559 54.602 53.050 -0.012 0.000 0.857 232 N CB -0.930 37.553 38.487 -0.007 0.000 0.997 232 N HN 0.822 nan 8.380 nan 0.000 0.426 233 A N 1.117 123.935 122.820 -0.003 0.000 1.898 233 A HA -0.143 4.177 4.320 0.000 0.000 0.216 233 A C 2.194 179.781 177.584 0.005 0.000 1.181 233 A CA 1.176 53.215 52.037 0.003 0.000 0.620 233 A CB -0.521 18.481 19.000 0.004 0.000 0.819 233 A HN 0.312 nan 8.150 nan 0.000 0.442 234 Q N -0.640 119.155 119.800 -0.009 0.000 2.084 234 Q HA -0.135 4.205 4.340 0.000 0.000 0.202 234 Q C 2.346 178.342 176.000 -0.007 0.000 0.978 234 Q CA 1.512 57.306 55.803 -0.016 0.000 0.844 234 Q CB -0.173 28.537 28.738 -0.047 0.000 0.898 234 Q HN 0.597 nan 8.270 nan 0.000 0.426 235 R N 0.132 120.614 120.500 -0.031 0.000 2.096 235 R HA -0.105 4.235 4.340 0.000 0.000 0.235 235 R C 2.256 178.591 176.300 0.060 0.000 1.127 235 R CA 1.165 57.250 56.100 -0.025 0.000 0.968 235 R CB -0.322 29.945 30.300 -0.055 0.000 0.861 235 R HN 0.213 nan 8.270 nan 0.000 0.440 236 A N 1.124 123.970 122.820 0.044 0.000 1.898 236 A HA -0.053 4.267 4.320 0.000 0.000 0.216 236 A C 2.344 179.971 177.584 0.071 0.000 1.181 236 A CA 1.497 53.567 52.037 0.055 0.000 0.620 236 A CB -0.562 18.458 19.000 0.033 0.000 0.819 236 A HN 0.378 nan 8.150 nan 0.000 0.442 237 A N -1.403 121.455 122.820 0.064 0.000 1.972 237 A HA -0.051 4.269 4.320 0.000 0.000 0.219 237 A C 1.952 179.583 177.584 0.079 0.000 1.169 237 A CA 1.459 53.531 52.037 0.058 0.000 0.635 237 A CB -0.726 18.295 19.000 0.035 0.000 0.810 237 A HN 0.591 nan 8.150 nan 0.000 0.446 238 F N 0.829 120.743 119.950 -0.060 0.000 2.154 238 F HA -0.178 4.349 4.527 0.000 0.000 0.301 238 F C 2.421 178.244 175.800 0.039 0.000 1.087 238 F CA 1.247 59.209 58.000 -0.062 0.000 1.274 238 F CB -0.230 38.716 39.000 -0.089 0.000 1.009 238 F HN 0.265 nan 8.300 nan 0.000 0.485 239 A N -0.772 122.101 122.820 0.088 0.000 1.887 239 A HA -0.045 4.275 4.320 0.000 0.000 0.212 239 A C 2.289 179.863 177.584 -0.016 0.000 1.198 239 A CA 1.281 53.316 52.037 -0.004 0.000 0.628 239 A CB -1.245 17.775 19.000 0.033 0.000 0.847 239 A HN 0.412 nan 8.150 nan 0.000 0.449 240 S N -0.114 115.598 115.700 0.020 0.000 2.402 240 S HA -0.105 4.365 4.470 0.000 0.000 0.229 240 S C 1.382 175.997 174.600 0.026 0.000 1.021 240 S CA 1.296 59.507 58.200 0.017 0.000 0.974 240 S CB -0.286 62.929 63.200 0.025 0.000 0.800 240 S HN 0.476 nan 8.310 nan 0.000 0.484 241 E N 1.560 121.796 120.200 0.059 0.000 2.435 241 E HA 0.254 4.604 4.350 0.000 0.000 0.195 241 E C 2.191 178.911 176.600 0.200 0.000 1.029 241 E CA 0.710 57.192 56.400 0.137 0.000 0.865 241 E CB -0.470 29.341 29.700 0.185 0.000 0.833 241 E HN 0.666 nan 8.360 nan 0.000 0.510 242 A N 2.129 124.987 122.820 0.064 0.000 1.908 242 A HA -0.131 4.189 4.320 0.000 0.000 0.218 242 A C -0.297 177.196 177.584 -0.151 0.000 1.181 242 A CA 1.225 53.171 52.037 -0.151 0.000 0.627 242 A CB -1.390 17.391 19.000 -0.366 0.000 0.818 242 A HN 0.158 nan 8.150 nan 0.000 0.445 243 P HA -0.093 nan 4.420 nan 0.000 0.222 243 P C 1.420 178.633 177.300 -0.145 0.000 1.147 243 P CA 1.162 64.170 63.100 -0.154 0.000 0.790 243 P CB -0.054 31.572 31.700 -0.123 0.000 0.780 244 K N -1.839 118.488 120.400 -0.122 0.000 2.280 244 K HA -0.095 4.225 4.320 0.000 0.000 0.202 244 K C 1.093 177.483 176.600 -0.350 0.000 1.047 244 K CA 1.106 57.237 56.287 -0.260 0.000 0.942 244 K CB -1.302 30.963 32.500 -0.392 0.000 0.739 244 K HN 0.423 nan 8.250 nan 0.000 0.457 245 Y N -0.512 119.808 120.300 0.033 0.000 2.658 245 Y HA 0.385 4.935 4.550 -0.000 0.000 0.276 245 Y C 1.341 177.072 175.900 -0.281 0.000 1.167 245 Y CA -0.316 57.804 58.100 0.034 0.000 1.230 245 Y CB 0.359 38.697 38.460 -0.203 0.000 1.144 245 Y HN 0.245 nan 8.280 nan 0.000 0.529 246 G N 1.416 109.872 108.800 -0.572 0.000 2.225 246 G HA2 -0.276 3.684 3.960 0.000 0.000 0.264 246 G HA3 -0.276 3.684 3.960 0.000 0.000 0.264 246 G C -0.367 174.253 174.900 -0.466 0.000 1.060 246 G CA 0.144 44.513 45.100 -1.219 0.000 0.833 246 G HN 0.394 nan 8.290 nan 0.000 0.498 247 I N -0.397 119.954 120.570 -0.365 0.000 2.534 247 I HA 0.301 4.471 4.170 0.000 0.000 0.288 247 I C -0.838 175.139 176.117 -0.233 0.000 1.077 247 I CA -1.137 59.946 61.300 -0.363 0.000 1.051 247 I CB 2.008 39.595 38.000 -0.689 0.000 1.234 247 I HN -0.102 nan 8.210 nan 0.000 0.425 248 N N 5.043 123.684 118.700 -0.098 0.000 2.462 248 N HA 0.248 4.988 4.740 0.000 0.000 0.242 248 N C -0.712 174.823 175.510 0.042 0.000 1.010 248 N CA -0.315 52.710 53.050 -0.040 0.000 0.939 248 N CB 1.417 39.877 38.487 -0.045 0.000 1.127 248 N HN 0.483 nan 8.380 nan 0.000 0.509 249 Q N 1.551 121.340 119.800 -0.019 0.000 2.348 249 Q HA 0.327 4.667 4.340 0.000 0.000 0.265 249 Q C -0.501 175.413 176.000 -0.143 0.000 0.998 249 Q CA -0.731 55.028 55.803 -0.074 0.000 0.831 249 Q CB 0.800 29.386 28.738 -0.254 0.000 1.251 249 Q HN 0.581 nan 8.270 nan 0.000 0.456 250 S N 2.022 117.448 115.700 -0.456 0.000 2.579 250 S HA 0.204 4.674 4.470 0.000 0.000 0.275 250 S C 0.679 175.069 174.600 -0.350 0.000 1.345 250 S CA 0.095 57.795 58.200 -0.832 0.000 1.031 250 S CB 1.038 63.360 63.200 -1.463 0.000 0.892 250 S HN 0.770 nan 8.310 nan 0.000 0.529 251 S N 0.005 115.549 115.700 -0.259 0.000 2.535 251 S HA 0.238 4.708 4.470 0.000 0.000 0.214 251 S C -0.085 174.575 174.600 0.100 0.000 0.980 251 S CA -0.518 57.676 58.200 -0.010 0.000 0.907 251 S CB -0.724 62.524 63.200 0.080 0.000 0.790 251 S HN 0.980 nan 8.310 nan 0.000 0.510 252 Y N -3.037 117.193 120.300 -0.117 0.000 2.534 252 Y HA 0.690 5.240 4.550 0.000 0.000 0.345 252 Y C 0.374 176.228 175.900 -0.075 0.000 1.031 252 Y CA -2.329 55.738 58.100 -0.054 0.000 1.022 252 Y CB 0.199 38.639 38.460 -0.034 0.000 1.292 252 Y HN -0.118 nan 8.280 nan 0.000 0.459 253 F N 2.078 122.009 119.950 -0.032 0.000 2.126 253 F HA -0.148 4.379 4.527 0.000 0.000 0.299 253 F C 1.592 177.270 175.800 -0.204 0.000 1.096 253 F CA 1.925 59.844 58.000 -0.135 0.000 1.255 253 F CB 0.222 39.167 39.000 -0.091 0.000 0.997 253 F HN 0.526 nan 8.300 nan 0.000 0.479 254 M N -0.160 119.452 119.600 0.021 0.000 2.494 254 M HA 0.008 4.488 4.480 0.000 0.000 0.232 254 M C 1.781 177.945 176.300 -0.227 0.000 1.137 254 M CA 0.398 55.675 55.300 -0.039 0.000 1.012 254 M CB -0.913 31.787 32.600 0.167 0.000 1.567 254 M HN 0.312 nan 8.290 nan 0.000 0.486 255 E N 0.538 120.268 120.200 -0.784 0.000 2.070 255 E HA -0.221 4.129 4.350 0.000 0.000 0.197 255 E C 0.679 177.128 176.600 -0.251 0.000 1.004 255 E CA 1.597 57.428 56.400 -0.947 0.000 0.805 255 E CB 0.197 28.951 29.700 -1.577 0.000 0.744 255 E HN 0.401 nan 8.360 nan 0.000 0.451 256 Y N -0.540 119.529 120.300 -0.385 0.000 2.457 256 Y HA 0.244 4.794 4.550 0.000 0.000 0.263 256 Y C -0.081 175.694 175.900 -0.209 0.000 1.164 256 Y CA -0.290 57.637 58.100 -0.288 0.000 1.274 256 Y CB 0.548 38.803 38.460 -0.341 0.000 1.097 256 Y HN -0.175 nan 8.280 nan 0.000 0.523 257 V N 0.535 120.417 119.914 -0.053 0.000 2.495 257 V HA 0.306 4.426 4.120 0.000 0.000 0.298 257 V C 0.210 176.290 176.094 -0.024 0.000 1.031 257 V CA -0.821 61.438 62.300 -0.069 0.000 0.871 257 V CB 1.998 33.725 31.823 -0.161 0.000 0.988 257 V HN 0.063 nan 8.190 nan 0.000 0.432 258 N N 2.042 120.734 118.700 -0.013 0.000 2.349 258 N HA 0.099 4.839 4.740 0.000 0.000 0.202 258 N C 0.793 176.294 175.510 -0.015 0.000 1.041 258 N CA 1.164 54.212 53.050 -0.002 0.000 0.970 258 N CB 0.150 38.641 38.487 0.008 0.000 1.173 258 N HN 0.853 nan 8.380 nan 0.000 0.493 259 T N -1.046 113.484 114.554 -0.041 0.000 2.950 259 T HA 0.734 5.084 4.350 0.000 0.000 0.288 259 T C -0.067 174.574 174.700 -0.098 0.000 1.035 259 T CA -0.696 61.372 62.100 -0.054 0.000 1.028 259 T CB 1.617 70.451 68.868 -0.056 0.000 1.109 259 T HN 0.022 nan 8.240 nan 0.000 0.514 260 I N 1.855 122.384 120.570 -0.068 0.000 2.439 260 I HA 0.453 4.623 4.170 0.000 0.000 0.285 260 I C -0.066 176.028 176.117 -0.039 0.000 1.021 260 I CA -0.726 60.539 61.300 -0.059 0.000 1.091 260 I CB 1.930 39.942 38.000 0.020 0.000 1.242 260 I HN 0.749 nan 8.210 nan 0.000 0.439 261 S N 3.463 119.104 115.700 -0.097 0.000 2.532 261 S HA 0.319 4.789 4.470 0.000 0.000 0.301 261 S C 0.277 174.968 174.600 0.152 0.000 1.083 261 S CA -0.694 57.517 58.200 0.018 0.000 1.025 261 S CB 1.318 64.525 63.200 0.011 0.000 1.056 261 S HN 0.714 nan 8.310 nan 0.000 0.494 262 D N 1.991 122.483 120.400 0.153 0.000 2.340 262 D HA 0.106 4.746 4.640 0.000 0.000 0.217 262 D C -0.363 176.032 176.300 0.159 0.000 1.081 262 D CA -0.034 54.058 54.000 0.153 0.000 0.842 262 D CB 0.102 40.966 40.800 0.106 0.000 0.934 262 D HN 0.168 nan 8.370 nan 0.000 0.511 263 K N 1.295 121.821 120.400 0.210 0.000 2.300 263 K HA 0.227 4.547 4.320 0.000 0.000 0.264 263 K C -0.355 176.339 176.600 0.157 0.000 1.083 263 K CA -1.050 55.333 56.287 0.160 0.000 0.958 263 K CB 1.359 33.945 32.500 0.142 0.000 1.318 263 K HN 0.103 nan 8.250 nan 0.000 0.448 264 L N 5.172 126.441 121.223 0.077 0.000 2.500 264 L HA 0.166 4.506 4.340 0.000 0.000 0.272 264 L C -2.160 174.635 176.870 -0.126 0.000 1.149 264 L CA -1.449 53.384 54.840 -0.012 0.000 0.897 264 L CB -0.071 41.988 42.059 0.000 0.000 1.178 264 L HN 0.334 nan 8.230 nan 0.000 0.473 265 P HA 0.150 nan 4.420 nan 0.000 0.267 265 P C 0.287 177.495 177.300 -0.155 0.000 1.205 265 P CA 0.008 62.955 63.100 -0.254 0.000 0.765 265 P CB 0.959 32.414 31.700 -0.408 0.000 0.828 266 A N 3.328 126.087 122.820 -0.100 0.000 1.948 266 A HA -0.292 4.028 4.320 0.000 0.000 0.220 266 A C 2.411 179.948 177.584 -0.078 0.000 1.177 266 A CA 2.612 54.606 52.037 -0.072 0.000 0.636 266 A CB -1.757 17.214 19.000 -0.048 0.000 0.815 266 A HN 0.579 nan 8.150 nan 0.000 0.449 267 Q N -0.136 119.618 119.800 -0.077 0.000 2.112 267 Q HA -0.151 4.189 4.340 0.000 0.000 0.206 267 Q C 2.106 178.047 176.000 -0.097 0.000 0.987 267 Q CA 1.953 57.720 55.803 -0.059 0.000 0.858 267 Q CB -0.981 27.741 28.738 -0.027 0.000 0.905 267 Q HN 0.811 nan 8.270 nan 0.000 0.420 268 I N 0.162 120.644 120.570 -0.148 0.000 2.286 268 I HA -0.127 4.043 4.170 0.000 0.000 0.245 268 I C 2.935 178.918 176.117 -0.224 0.000 1.104 268 I CA 0.853 62.003 61.300 -0.250 0.000 1.397 268 I CB -0.384 37.461 38.000 -0.258 0.000 1.072 268 I HN 0.462 nan 8.210 nan 0.000 0.417 269 A N 1.191 123.922 122.820 -0.149 0.000 1.940 269 A HA -0.255 4.065 4.320 0.000 0.000 0.219 269 A C 2.511 180.045 177.584 -0.085 0.000 1.176 269 A CA 2.399 54.375 52.037 -0.102 0.000 0.631 269 A CB -0.816 18.143 19.000 -0.068 0.000 0.814 269 A HN 0.415 nan 8.150 nan 0.000 0.446 270 K N -0.311 120.037 120.400 -0.086 0.000 2.432 270 K HA 0.409 4.729 4.320 0.000 0.000 0.196 270 K C 0.725 177.275 176.600 -0.083 0.000 1.038 270 K CA 0.562 56.803 56.287 -0.077 0.000 0.986 270 K CB -0.956 31.508 32.500 -0.060 0.000 0.782 270 K HN 0.543 nan 8.250 nan 0.000 0.485 271 L N 1.872 123.041 121.223 -0.089 0.000 2.559 271 L HA 0.074 4.414 4.340 0.000 0.000 0.274 271 L C 0.375 177.254 176.870 0.015 0.000 1.205 271 L CA 0.371 55.189 54.840 -0.036 0.000 0.907 271 L CB 0.376 42.357 42.059 -0.131 0.000 1.153 271 L HN 0.595 nan 8.230 nan 0.000 0.490 272 K N 2.068 122.474 120.400 0.011 0.000 2.587 272 K HA 0.451 4.771 4.320 0.000 0.000 0.276 272 K C -1.074 175.305 176.600 -0.368 0.000 0.956 272 K CA -1.034 55.164 56.287 -0.149 0.000 0.857 272 K CB 1.503 33.863 32.500 -0.234 0.000 1.431 272 K HN 0.222 nan 8.250 nan 0.000 0.420 273 N N 1.477 119.854 118.700 -0.538 0.000 2.700 273 N HA 0.133 4.873 4.740 0.000 0.000 0.242 273 N C -1.011 174.488 175.510 -0.019 0.000 1.541 273 N CA -0.161 52.636 53.050 -0.422 0.000 0.764 273 N CB 0.804 38.721 38.487 -0.950 0.000 1.319 273 N HN 0.683 nan 8.380 nan 0.000 0.518 274 D N 0.520 120.921 120.400 0.001 0.000 2.178 274 D HA -0.116 4.524 4.640 0.000 0.000 0.202 274 D C 1.640 177.924 176.300 -0.027 0.000 0.974 274 D CA 0.859 54.880 54.000 0.035 0.000 0.841 274 D CB 0.424 41.317 40.800 0.155 0.000 0.953 274 D HN 0.523 nan 8.370 nan 0.000 0.478 275 K N 0.593 120.981 120.400 -0.020 0.000 2.032 275 K HA -0.175 4.145 4.320 0.000 0.000 0.209 275 K C 1.257 177.814 176.600 -0.071 0.000 1.048 275 K CA 1.490 57.760 56.287 -0.029 0.000 0.927 275 K CB 0.112 32.605 32.500 -0.013 0.000 0.712 275 K HN -0.056 nan 8.250 nan 0.000 0.441 276 D N 0.637 121.003 120.400 -0.057 0.000 2.149 276 D HA -0.132 4.508 4.640 0.000 0.000 0.201 276 D C 1.836 177.899 176.300 -0.396 0.000 0.972 276 D CA 0.581 54.515 54.000 -0.109 0.000 0.835 276 D CB -0.089 40.762 40.800 0.085 0.000 0.966 276 D HN 0.152 nan 8.370 nan 0.000 0.476 277 L N 1.421 122.300 121.223 -0.573 0.000 2.046 277 L HA -0.120 4.220 4.340 0.000 0.000 0.208 277 L C 1.840 178.378 176.870 -0.554 0.000 1.077 277 L CA 1.737 56.014 54.840 -0.938 0.000 0.747 277 L CB -0.428 40.890 42.059 -1.234 0.000 0.896 277 L HN -0.067 nan 8.230 nan 0.000 0.432 278 E N -0.882 119.150 120.200 -0.280 0.000 2.110 278 E HA -0.278 4.072 4.350 0.000 0.000 0.193 278 E C 2.230 178.744 176.600 -0.144 0.000 0.988 278 E CA 1.044 57.379 56.400 -0.109 0.000 0.804 278 E CB -0.142 29.552 29.700 -0.010 0.000 0.745 278 E HN 0.271 nan 8.360 nan 0.000 0.458 279 R N 1.025 121.423 120.500 -0.169 0.000 2.081 279 R HA -0.075 4.265 4.340 0.000 0.000 0.235 279 R C 1.974 178.163 176.300 -0.184 0.000 1.131 279 R CA 1.615 57.637 56.100 -0.131 0.000 0.960 279 R CB -0.272 29.968 30.300 -0.100 0.000 0.856 279 R HN 0.172 nan 8.270 nan 0.000 0.436 280 M N -0.737 118.625 119.600 -0.395 0.000 2.200 280 M HA -0.099 4.381 4.480 0.000 0.000 0.265 280 M C 2.046 178.130 176.300 -0.360 0.000 1.066 280 M CA 1.162 56.077 55.300 -0.642 0.000 1.127 280 M CB -0.053 31.727 32.600 -1.367 0.000 1.379 280 M HN -0.031 nan 8.290 nan 0.000 0.420 281 V N 1.313 121.050 119.914 -0.296 0.000 2.407 281 V HA -0.266 3.854 4.120 0.000 0.000 0.248 281 V C 2.409 178.477 176.094 -0.044 0.000 1.055 281 V CA 2.278 64.493 62.300 -0.141 0.000 1.049 281 V CB -0.992 30.773 31.823 -0.097 0.000 0.662 281 V HN 0.602 nan 8.190 nan 0.000 0.455 282 E N 0.185 120.359 120.200 -0.043 0.000 2.152 282 E HA -0.158 4.192 4.350 0.000 0.000 0.192 282 E C 2.133 178.767 176.600 0.055 0.000 0.983 282 E CA 1.536 57.938 56.400 0.003 0.000 0.818 282 E CB -0.188 29.508 29.700 -0.007 0.000 0.758 282 E HN 0.401 nan 8.360 nan 0.000 0.467 283 V N 1.725 121.692 119.914 0.088 0.000 2.295 283 V HA -0.266 3.854 4.120 0.000 0.000 0.246 283 V C 2.518 178.745 176.094 0.222 0.000 1.049 283 V CA 1.840 64.251 62.300 0.184 0.000 1.024 283 V CB -0.425 31.591 31.823 0.322 0.000 0.648 283 V HN 0.307 nan 8.190 nan 0.000 0.447 284 I N -0.275 120.429 120.570 0.223 0.000 2.179 284 I HA -0.259 3.911 4.170 0.000 0.000 0.242 284 I C 2.569 178.803 176.117 0.196 0.000 1.088 284 I CA 1.775 63.208 61.300 0.222 0.000 1.357 284 I CB -0.446 37.649 38.000 0.159 0.000 1.051 284 I HN 0.377 nan 8.210 nan 0.000 0.409 285 E N 0.857 121.124 120.200 0.111 0.000 2.077 285 E HA -0.223 4.127 4.350 0.000 0.000 0.193 285 E C 2.362 179.001 176.600 0.065 0.000 0.989 285 E CA 1.295 57.736 56.400 0.068 0.000 0.800 285 E CB -0.216 29.500 29.700 0.027 0.000 0.746 285 E HN 0.523 nan 8.360 nan 0.000 0.452 286 A N 1.203 124.072 122.820 0.082 0.000 1.883 286 A HA -0.214 4.106 4.320 0.000 0.000 0.217 286 A C 2.007 179.638 177.584 0.078 0.000 1.186 286 A CA 1.338 53.416 52.037 0.069 0.000 0.624 286 A CB -0.805 18.244 19.000 0.083 0.000 0.822 286 A HN 0.362 nan 8.150 nan 0.000 0.444 287 F N 1.582 121.549 119.950 0.028 0.000 2.095 287 F HA -0.211 4.316 4.527 -0.000 0.000 0.298 287 F C 1.879 177.687 175.800 0.014 0.000 1.104 287 F CA 2.126 60.140 58.000 0.023 0.000 1.232 287 F CB -0.361 38.655 39.000 0.026 0.000 0.987 287 F HN 0.205 nan 8.300 nan 0.000 0.475 288 N N 0.624 119.271 118.700 -0.089 0.000 2.364 288 N HA -0.121 4.619 4.740 0.000 0.000 0.183 288 N C 1.717 177.113 175.510 -0.189 0.000 1.022 288 N CA 0.967 53.911 53.050 -0.176 0.000 0.883 288 N CB -0.379 38.114 38.487 0.009 0.000 0.965 288 N HN 0.429 nan 8.380 nan 0.000 0.438 289 R N -0.563 119.858 120.500 -0.133 0.000 2.299 289 R HA 0.091 4.431 4.340 0.000 0.000 0.197 289 R C 0.888 177.108 176.300 -0.134 0.000 0.971 289 R CA 0.614 56.652 56.100 -0.104 0.000 1.030 289 R CB 0.222 30.490 30.300 -0.053 0.000 0.932 289 R HN 0.231 nan 8.270 nan 0.000 0.477 290 G N 1.338 110.008 108.800 -0.218 0.000 2.159 290 G HA2 -0.234 3.726 3.960 0.000 0.000 0.227 290 G HA3 -0.234 3.726 3.960 0.000 0.000 0.227 290 G C -0.265 174.571 174.900 -0.107 0.000 0.986 290 G CA -0.054 44.926 45.100 -0.199 0.000 0.651 290 G HN 0.365 nan 8.290 nan 0.000 0.523 291 D N 0.603 120.964 120.400 -0.065 0.000 2.487 291 D HA 0.201 4.841 4.640 0.000 0.000 0.243 291 D C 1.283 177.606 176.300 0.039 0.000 1.154 291 D CA 0.103 54.104 54.000 0.001 0.000 0.876 291 D CB 0.671 41.487 40.800 0.027 0.000 1.161 291 D HN 0.131 nan 8.370 nan 0.000 0.478 292 K N 1.652 122.075 120.400 0.038 0.000 2.404 292 K HA -0.007 4.313 4.320 0.000 0.000 0.194 292 K C 1.549 178.191 176.600 0.069 0.000 1.023 292 K CA 0.128 56.450 56.287 0.059 0.000 1.094 292 K CB 0.106 32.629 32.500 0.038 0.000 0.841 292 K HN 0.416 nan 8.250 nan 0.000 0.523 293 S N -0.092 115.646 115.700 0.064 0.000 2.603 293 S HA 0.025 4.495 4.470 0.000 0.000 0.220 293 S C 0.915 175.561 174.600 0.077 0.000 0.967 293 S CA -0.278 57.957 58.200 0.060 0.000 0.920 293 S CB -0.573 62.655 63.200 0.047 0.000 0.773 293 S HN 0.024 nan 8.310 nan 0.000 0.529 294 V N -2.110 117.870 119.914 0.109 0.000 3.001 294 V HA 0.839 4.959 4.120 0.000 0.000 0.314 294 V C -0.826 175.359 176.094 0.153 0.000 1.099 294 V CA -0.610 61.764 62.300 0.123 0.000 0.989 294 V CB 1.645 33.559 31.823 0.151 0.000 1.040 294 V HN 0.129 nan 8.190 nan 0.000 0.434 295 T N 1.943 116.547 114.554 0.083 0.000 2.848 295 T HA 0.638 4.988 4.350 0.000 0.000 0.285 295 T C -0.807 173.788 174.700 -0.174 0.000 0.995 295 T CA -0.232 61.895 62.100 0.045 0.000 0.970 295 T CB 1.042 69.947 68.868 0.062 0.000 0.976 295 T HN 1.018 nan 8.240 nan 0.000 0.441 296 c N 3.045 121.365 118.600 -0.468 0.000 2.547 296 c HA 0.960 5.530 4.570 0.000 0.000 0.313 296 c C 0.197 173.987 174.090 -0.500 0.000 1.191 296 c CA -0.673 55.196 56.329 -0.766 0.000 1.474 296 c CB 0.680 42.262 42.510 -1.547 0.000 2.081 296 c HN 1.131 nan 8.230 nan 0.000 0.476 297 S N 0.000 115.537 115.700 -0.271 0.000 2.498 297 S HA 0.000 4.470 4.470 0.000 0.000 0.327 297 S CA 0.000 58.143 58.200 -0.094 0.000 1.107 297 S CB 0.000 63.261 63.200 0.101 0.000 0.593 297 S HN 0.000 nan 8.310 nan 0.000 0.517