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 2itf_1_C DATA FIRST_RESID 64 DATA SEQUENCE ATSQPINFQV QKDGSSEKSH XDDYXQHPGK VIKQNNKYYF QTVLNNASFW DATA SEQUENCE KEYKFYNANN QELATTVVND NKKADTRTIN VAVEPGYKSL TTKVHIVVPQ DATA SEQUENCE INYNHRYTTH LEFEKAIPTL A 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 64 A HA 0.000 nan 4.320 nan 0.000 0.244 64 A C 0.000 177.557 177.584 -0.045 0.000 1.274 64 A CA 0.000 52.010 52.037 -0.046 0.000 0.836 64 A CB 0.000 18.979 19.000 -0.035 0.000 0.831 65 T N 2.380 116.898 114.554 -0.060 0.000 2.829 65 T HA 0.804 5.056 4.350 -0.164 0.000 0.282 65 T C 0.228 174.907 174.700 -0.036 0.000 0.990 65 T CA 0.218 62.290 62.100 -0.048 0.000 1.028 65 T CB 1.200 70.032 68.868 -0.060 0.000 0.951 65 T HN 1.751 nan 8.240 nan 0.000 0.460 66 S N 2.466 118.157 115.700 -0.014 0.000 2.550 66 S HA 0.747 5.119 4.470 -0.164 0.000 0.270 66 S C -1.652 172.956 174.600 0.014 0.000 1.145 66 S CA -1.083 57.118 58.200 0.002 0.000 0.852 66 S CB 2.148 65.348 63.200 -0.000 0.000 1.119 66 S HN 0.869 nan 8.310 nan 0.000 0.465 67 Q N -0.592 119.226 119.800 0.030 0.000 2.575 67 Q HA 0.628 4.870 4.340 -0.164 0.000 0.290 67 Q C -3.289 172.748 176.000 0.061 0.000 0.963 67 Q CA -2.294 53.531 55.803 0.038 0.000 0.783 67 Q CB 1.305 30.064 28.738 0.035 0.000 1.467 67 Q HN 0.437 nan 8.270 nan 0.000 0.402 68 P HA 0.226 nan 4.420 nan 0.000 0.269 68 P C -0.918 176.462 177.300 0.132 0.000 1.209 68 P CA 0.036 63.200 63.100 0.107 0.000 0.776 68 P CB 0.713 32.471 31.700 0.097 0.000 0.876 69 I N 1.921 122.617 120.570 0.210 0.000 2.533 69 I HA 0.299 4.371 4.170 -0.164 0.000 0.290 69 I C -0.600 175.749 176.117 0.387 0.000 1.056 69 I CA -0.823 60.615 61.300 0.229 0.000 1.057 69 I CB 1.466 39.548 38.000 0.136 0.000 1.240 69 I HN 0.150 nan 8.210 nan 0.000 0.423 70 N N 7.260 126.150 118.700 0.317 0.000 2.524 70 N HA 0.550 5.192 4.740 -0.164 0.000 0.283 70 N C -1.154 174.641 175.510 0.474 0.000 1.142 70 N CA 0.066 53.315 53.050 0.331 0.000 0.984 70 N CB 1.622 40.212 38.487 0.171 0.000 1.155 70 N HN 0.482 nan 8.380 nan 0.000 0.467 71 F N -1.265 118.858 119.950 0.288 0.000 2.686 71 F HA 0.471 4.904 4.527 -0.156 0.000 0.311 71 F C -1.108 174.826 175.800 0.225 0.000 1.128 71 F CA -1.049 57.086 58.000 0.224 0.000 0.946 71 F CB 1.635 40.749 39.000 0.191 0.000 1.336 71 F HN 0.279 nan 8.300 nan 0.000 0.457 72 Q N 2.175 122.091 119.800 0.194 0.000 2.271 72 Q HA 0.603 4.845 4.340 -0.164 0.000 0.268 72 Q C -2.022 174.076 176.000 0.163 0.000 1.021 72 Q CA -0.932 54.915 55.803 0.074 0.000 0.802 72 Q CB 2.894 31.616 28.738 -0.027 0.000 1.282 72 Q HN 0.814 nan 8.270 nan 0.000 0.431 73 V N 3.824 123.873 119.914 0.225 0.000 2.555 73 V HA 0.198 4.220 4.120 -0.164 0.000 0.286 73 V C -0.130 175.933 176.094 -0.052 0.000 1.044 73 V CA 0.027 62.402 62.300 0.125 0.000 1.026 73 V CB 1.216 33.180 31.823 0.234 0.000 0.981 73 V HN 0.783 nan 8.190 nan 0.000 0.480 74 Q N 2.682 122.313 119.800 -0.282 0.000 2.348 74 Q HA 0.441 4.683 4.340 -0.164 0.000 0.271 74 Q C -0.403 175.405 176.000 -0.321 0.000 1.067 74 Q CA -0.916 54.656 55.803 -0.384 0.000 0.839 74 Q CB 2.514 30.909 28.738 -0.572 0.000 1.354 74 Q HN 0.659 nan 8.270 nan 0.000 0.447 75 K N 1.339 121.681 120.400 -0.096 0.000 2.436 75 K HA -0.042 4.180 4.320 -0.164 0.000 0.275 75 K C -0.542 176.150 176.600 0.154 0.000 0.999 75 K CA -0.178 56.117 56.287 0.013 0.000 0.980 75 K CB 0.494 33.004 32.500 0.016 0.000 0.919 75 K HN 0.542 nan 8.250 nan 0.000 0.484 76 D N 2.390 122.884 120.400 0.156 0.000 2.531 76 D HA 0.052 4.594 4.640 -0.164 0.000 0.239 76 D C 0.818 177.186 176.300 0.114 0.000 1.144 76 D CA 2.087 56.194 54.000 0.177 0.000 0.869 76 D CB 0.155 41.020 40.800 0.109 0.000 1.160 76 D HN 0.727 nan 8.370 nan 0.000 0.484 77 G N 2.072 110.915 108.800 0.071 0.000 2.159 77 G HA2 -0.213 3.649 3.960 -0.164 0.000 0.256 77 G HA3 -0.213 3.649 3.960 -0.164 0.000 0.256 77 G C 0.279 175.213 174.900 0.057 0.000 0.977 77 G CA 0.354 45.469 45.100 0.025 0.000 0.652 77 G HN 0.868 nan 8.290 nan 0.000 0.531 78 S N -1.405 114.383 115.700 0.147 0.000 2.579 78 S HA 0.709 5.081 4.470 -0.164 0.000 0.272 78 S C 0.984 175.706 174.600 0.204 0.000 1.141 78 S CA 0.854 59.130 58.200 0.128 0.000 0.843 78 S CB 1.437 64.688 63.200 0.084 0.000 1.122 78 S HN 1.362 nan 8.310 nan 0.000 0.468 79 S N 1.067 116.838 115.700 0.119 0.000 2.540 79 S HA 0.265 4.637 4.470 -0.164 0.000 0.218 79 S C 0.395 175.016 174.600 0.035 0.000 0.977 79 S CA -0.225 58.038 58.200 0.105 0.000 0.918 79 S CB -0.319 62.930 63.200 0.081 0.000 0.806 79 S HN 0.754 nan 8.310 nan 0.000 0.496 80 E N 2.771 122.988 120.200 0.028 0.000 2.502 80 E HA -0.020 4.232 4.350 -0.164 0.000 0.261 80 E C 0.073 176.659 176.600 -0.023 0.000 0.974 80 E CA -0.036 56.365 56.400 0.002 0.000 0.936 80 E CB 0.466 30.172 29.700 0.010 0.000 0.926 80 E HN 0.256 nan 8.360 nan 0.000 0.459 81 K N 2.745 123.125 120.400 -0.033 0.000 2.511 81 K HA -0.067 4.155 4.320 -0.164 0.000 0.280 81 K C -0.351 176.231 176.600 -0.029 0.000 1.008 81 K CA 0.155 56.416 56.287 -0.044 0.000 1.050 81 K CB 0.687 33.153 32.500 -0.058 0.000 0.889 81 K HN 0.391 nan 8.250 nan 0.000 0.484 82 S N 2.551 118.238 115.700 -0.022 0.000 2.580 82 S HA 0.022 4.393 4.470 -0.164 0.000 0.274 82 S C 0.129 174.757 174.600 0.048 0.000 1.329 82 S CA -0.375 57.828 58.200 0.005 0.000 1.036 82 S CB 0.434 63.634 63.200 0.001 0.000 0.919 82 S HN 0.697 nan 8.310 nan 0.000 0.515 86 D N -0.226 120.232 120.400 0.096 0.000 2.309 86 D HA -0.019 4.523 4.640 -0.164 0.000 0.212 86 D C 0.162 176.402 176.300 -0.100 0.000 0.968 86 D CA 0.973 54.924 54.000 -0.082 0.000 0.882 86 D CB 0.099 40.703 40.800 -0.328 0.000 0.918 86 D HN 0.367 nan 8.370 nan 0.000 0.503 90 H N 0.292 119.387 119.070 0.041 0.000 2.717 90 H HA 0.538 4.994 4.556 -0.167 0.000 0.366 90 H C -2.077 173.272 175.328 0.035 0.000 1.132 90 H CA -1.283 54.761 56.048 -0.007 0.000 1.180 90 H CB 1.043 30.683 29.762 -0.203 0.000 1.678 90 H HN 0.396 nan 8.280 nan 0.000 0.537 91 P HA 0.302 nan 4.420 nan 0.000 0.277 91 P C 0.434 177.942 177.300 0.347 0.000 1.271 91 P CA -0.614 62.646 63.100 0.267 0.000 0.795 91 P CB 0.845 32.674 31.700 0.215 0.000 1.101 92 G N -0.247 108.914 108.800 0.602 0.000 2.525 92 G HA2 0.458 4.320 3.960 -0.164 0.000 0.287 92 G HA3 0.458 4.320 3.960 -0.164 0.000 0.287 92 G C -0.931 174.126 174.900 0.261 0.000 1.350 92 G CA -0.510 44.847 45.100 0.428 0.000 1.039 92 G HN 0.707 nan 8.290 nan 0.000 0.513 93 K N -1.318 119.158 120.400 0.126 0.000 2.422 93 K HA 0.526 4.748 4.320 -0.164 0.000 0.251 93 K C -1.557 175.129 176.600 0.142 0.000 0.933 93 K CA -0.714 55.635 56.287 0.103 0.000 0.798 93 K CB 2.561 35.069 32.500 0.014 0.000 1.238 93 K HN 0.358 nan 8.250 nan 0.000 0.428 94 V N 6.075 126.062 119.914 0.122 0.000 2.427 94 V HA 0.551 4.573 4.120 -0.164 0.000 0.286 94 V C -0.893 175.248 176.094 0.079 0.000 1.034 94 V CA -0.545 61.820 62.300 0.109 0.000 0.893 94 V CB 0.970 32.827 31.823 0.057 0.000 0.982 94 V HN 0.691 nan 8.190 nan 0.000 0.452 95 I N 6.408 127.036 120.570 0.097 0.000 2.498 95 I HA 0.529 4.601 4.170 -0.164 0.000 0.290 95 I C -0.468 175.641 176.117 -0.013 0.000 1.032 95 I CA -0.667 60.669 61.300 0.060 0.000 1.073 95 I CB 1.986 40.048 38.000 0.104 0.000 1.251 95 I HN 0.543 nan 8.210 nan 0.000 0.426 96 K N 6.431 126.730 120.400 -0.167 0.000 2.358 96 K HA 0.533 4.755 4.320 -0.164 0.000 0.260 96 K C -1.226 175.245 176.600 -0.215 0.000 0.956 96 K CA -0.486 55.545 56.287 -0.426 0.000 0.834 96 K CB 1.622 33.664 32.500 -0.764 0.000 1.102 96 K HN 0.691 nan 8.250 nan 0.000 0.431 97 Q N 4.272 123.986 119.800 -0.144 0.000 2.268 97 Q HA 0.198 4.440 4.340 -0.164 0.000 0.266 97 Q C -1.131 174.851 176.000 -0.030 0.000 1.006 97 Q CA -0.508 55.271 55.803 -0.040 0.000 0.824 97 Q CB 1.058 29.827 28.738 0.053 0.000 1.306 97 Q HN 0.805 nan 8.270 nan 0.000 0.424 98 N N 3.323 121.996 118.700 -0.046 0.000 2.714 98 N HA -0.249 4.393 4.740 -0.164 0.000 0.252 98 N C -0.977 174.502 175.510 -0.051 0.000 1.014 98 N CA 1.612 54.642 53.050 -0.033 0.000 0.735 98 N CB -1.387 37.101 38.487 0.001 0.000 0.924 98 N HN 0.998 nan 8.380 nan 0.000 0.540 99 N N -2.052 116.587 118.700 -0.102 0.000 2.741 99 N HA -0.240 4.402 4.740 -0.164 0.000 0.250 99 N C -0.821 174.628 175.510 -0.101 0.000 1.115 99 N CA 1.415 54.406 53.050 -0.099 0.000 0.724 99 N CB -0.411 38.052 38.487 -0.040 0.000 1.090 99 N HN 0.580 nan 8.380 nan 0.000 0.558 100 K N -0.048 120.242 120.400 -0.184 0.000 2.371 100 K HA 0.514 4.736 4.320 -0.164 0.000 0.251 100 K C -1.253 175.054 176.600 -0.488 0.000 0.934 100 K CA -0.591 55.537 56.287 -0.266 0.000 0.798 100 K CB 1.467 33.809 32.500 -0.263 0.000 1.204 100 K HN -0.030 nan 8.250 nan 0.000 0.427 101 Y N 0.858 120.801 120.300 -0.595 0.000 2.446 101 Y HA 0.449 4.909 4.550 -0.151 0.000 0.338 101 Y C -0.755 174.680 175.900 -0.775 0.000 1.055 101 Y CA -0.458 57.340 58.100 -0.503 0.000 1.101 101 Y CB 1.354 39.614 38.460 -0.335 0.000 1.221 101 Y HN 0.413 nan 8.280 nan 0.000 0.460 102 Y N 1.751 122.102 120.300 0.085 0.000 2.492 102 Y HA 0.379 4.831 4.550 -0.163 0.000 0.346 102 Y C -1.109 174.838 175.900 0.077 0.000 0.997 102 Y CA -1.373 56.753 58.100 0.043 0.000 1.025 102 Y CB 1.554 39.998 38.460 -0.026 0.000 1.263 102 Y HN 0.478 nan 8.280 nan 0.000 0.454 103 F N 3.896 123.881 119.950 0.058 0.000 2.390 103 F HA 0.407 4.862 4.527 -0.120 0.000 0.361 103 F C -0.270 175.494 175.800 -0.060 0.000 1.124 103 F CA -0.793 57.190 58.000 -0.029 0.000 1.149 103 F CB 0.732 39.725 39.000 -0.011 0.000 1.160 103 F HN 0.535 nan 8.300 nan 0.000 0.501 104 Q N 5.008 124.553 119.800 -0.425 0.000 2.290 104 Q HA 0.464 4.706 4.340 -0.164 0.000 0.259 104 Q C -1.048 174.481 176.000 -0.785 0.000 0.941 104 Q CA -0.368 55.128 55.803 -0.511 0.000 0.912 104 Q CB 1.398 29.985 28.738 -0.252 0.000 1.244 104 Q HN 0.824 nan 8.270 nan 0.000 0.441 105 T N 2.047 116.140 114.554 -0.768 0.000 2.900 105 T HA 0.554 4.806 4.350 -0.164 0.000 0.303 105 T C -1.590 172.864 174.700 -0.410 0.000 1.142 105 T CA -0.498 61.195 62.100 -0.680 0.000 1.007 105 T CB 1.488 69.737 68.868 -1.033 0.000 1.156 105 T HN 0.356 nan 8.240 nan 0.000 0.490 106 V N 5.032 124.788 119.914 -0.263 0.000 2.384 106 V HA 0.506 4.527 4.120 -0.164 0.000 0.287 106 V C -0.198 175.769 176.094 -0.211 0.000 1.020 106 V CA -0.830 61.339 62.300 -0.218 0.000 0.850 106 V CB 1.317 33.061 31.823 -0.131 0.000 0.987 106 V HN 0.724 nan 8.190 nan 0.000 0.436 107 L N 4.833 125.852 121.223 -0.341 0.000 2.276 107 L HA 0.515 4.757 4.340 -0.164 0.000 0.286 107 L C 0.125 176.899 176.870 -0.161 0.000 1.061 107 L CA -0.395 54.185 54.840 -0.433 0.000 0.807 107 L CB 0.607 41.975 42.059 -1.151 0.000 1.177 107 L HN 0.551 nan 8.230 nan 0.000 0.429 108 N N 2.946 121.712 118.700 0.109 0.000 2.508 108 N HA 0.184 4.826 4.740 -0.164 0.000 0.285 108 N C 0.100 175.773 175.510 0.272 0.000 1.144 108 N CA -0.367 52.775 53.050 0.153 0.000 0.978 108 N CB 0.784 39.376 38.487 0.176 0.000 1.180 108 N HN 0.517 nan 8.380 nan 0.000 0.484 109 N N -0.094 118.635 118.700 0.048 0.000 2.725 109 N HA -0.217 4.424 4.740 -0.164 0.000 0.251 109 N C 0.476 175.943 175.510 -0.071 0.000 1.031 109 N CA 0.661 53.564 53.050 -0.245 0.000 0.720 109 N CB -0.827 37.392 38.487 -0.447 0.000 0.930 109 N HN 0.689 nan 8.380 nan 0.000 0.543 110 A N 0.426 123.243 122.820 -0.004 0.000 1.978 110 A HA -0.216 4.006 4.320 -0.164 0.000 0.220 110 A C 2.213 179.917 177.584 0.201 0.000 1.170 110 A CA 2.102 54.162 52.037 0.038 0.000 0.636 110 A CB -0.502 18.444 19.000 -0.090 0.000 0.810 110 A HN 0.713 nan 8.150 nan 0.000 0.448 111 S N -0.426 115.323 115.700 0.081 0.000 2.400 111 S HA -0.171 4.201 4.470 -0.164 0.000 0.232 111 S C 1.728 176.542 174.600 0.356 0.000 1.025 111 S CA 1.366 59.662 58.200 0.160 0.000 0.993 111 S CB -1.038 62.222 63.200 0.099 0.000 0.808 111 S HN 0.618 nan 8.310 nan 0.000 0.478 112 F N -0.270 119.800 119.950 0.200 0.000 2.502 112 F HA 0.107 4.535 4.527 -0.166 0.000 0.298 112 F C 0.377 176.237 175.800 0.099 0.000 1.111 112 F CA -0.478 57.567 58.000 0.075 0.000 1.445 112 F CB -0.127 38.816 39.000 -0.094 0.000 1.081 112 F HN 0.251 nan 8.300 nan 0.000 0.558 113 W N 2.362 123.791 121.300 0.215 0.000 2.226 113 W HA 0.271 4.827 4.660 -0.174 0.000 0.379 113 W C 1.359 177.988 176.519 0.182 0.000 0.923 113 W CA -1.054 56.418 57.345 0.212 0.000 1.524 113 W CB -0.076 29.538 29.460 0.257 0.000 1.552 113 W HN -0.142 nan 8.180 nan 0.000 0.337 114 K N 1.290 121.827 120.400 0.227 0.000 2.026 114 K HA -0.153 4.069 4.320 -0.164 0.000 0.208 114 K C 0.259 176.931 176.600 0.119 0.000 1.048 114 K CA 1.398 57.731 56.287 0.077 0.000 0.929 114 K CB 0.275 32.643 32.500 -0.220 0.000 0.713 114 K HN 0.440 nan 8.250 nan 0.000 0.439 115 E N -1.073 119.240 120.200 0.188 0.000 2.331 115 E HA 0.219 4.471 4.350 -0.164 0.000 0.275 115 E C -1.879 174.879 176.600 0.263 0.000 0.895 115 E CA -1.059 55.415 56.400 0.124 0.000 0.753 115 E CB 1.330 31.111 29.700 0.135 0.000 1.216 115 E HN 0.171 nan 8.360 nan 0.000 0.434 116 Y N 0.567 121.001 120.300 0.224 0.000 2.433 116 Y HA 0.610 5.059 4.550 -0.169 0.000 0.337 116 Y C -1.189 174.771 175.900 0.101 0.000 1.026 116 Y CA -1.072 57.140 58.100 0.188 0.000 1.037 116 Y CB 1.293 39.933 38.460 0.301 0.000 1.245 116 Y HN 0.208 nan 8.280 nan 0.000 0.443 117 K N 3.351 123.822 120.400 0.118 0.000 2.371 117 K HA 0.620 4.841 4.320 -0.164 0.000 0.251 117 K C -1.923 174.566 176.600 -0.186 0.000 0.934 117 K CA -0.786 55.508 56.287 0.013 0.000 0.798 117 K CB 2.389 34.878 32.500 -0.019 0.000 1.204 117 K HN 0.600 nan 8.250 nan 0.000 0.427 118 F N 1.424 121.284 119.950 -0.150 0.000 2.508 118 F HA 0.469 4.875 4.527 -0.203 0.000 0.325 118 F C -0.588 174.988 175.800 -0.373 0.000 1.090 118 F CA -0.569 57.394 58.000 -0.061 0.000 0.945 118 F CB 1.253 40.308 39.000 0.093 0.000 1.156 118 F HN 0.362 nan 8.300 nan 0.000 0.463 119 Y N 0.573 121.031 120.300 0.262 0.000 2.512 119 Y HA 0.307 4.739 4.550 -0.197 0.000 0.348 119 Y C 0.121 176.067 175.900 0.076 0.000 0.990 119 Y CA -1.514 56.672 58.100 0.144 0.000 1.033 119 Y CB 1.413 39.918 38.460 0.076 0.000 1.259 119 Y HN 0.604 nan 8.280 nan 0.000 0.461 120 N N 0.326 119.096 118.700 0.117 0.000 2.327 120 N HA 0.344 4.986 4.740 -0.164 0.000 0.257 120 N C 0.643 176.093 175.510 -0.100 0.000 1.281 120 N CA -0.025 52.914 53.050 -0.185 0.000 0.942 120 N CB 0.961 39.121 38.487 -0.544 0.000 1.199 120 N HN 0.747 nan 8.380 nan 0.000 0.532 121 A N -0.192 122.508 122.820 -0.200 0.000 2.209 121 A HA -0.053 4.168 4.320 -0.164 0.000 0.212 121 A C 1.056 178.601 177.584 -0.065 0.000 1.158 121 A CA 0.521 52.499 52.037 -0.099 0.000 0.742 121 A CB -0.609 18.332 19.000 -0.098 0.000 0.790 121 A HN 0.672 nan 8.150 nan 0.000 0.472 122 N N 0.031 118.696 118.700 -0.059 0.000 2.336 122 N HA 0.024 4.666 4.740 -0.164 0.000 0.189 122 N C -0.129 175.386 175.510 0.007 0.000 1.113 122 N CA 0.335 53.373 53.050 -0.020 0.000 0.858 122 N CB -0.413 38.071 38.487 -0.004 0.000 0.970 122 N HN 0.604 nan 8.380 nan 0.000 0.471 123 N N -0.269 118.447 118.700 0.027 0.000 2.818 123 N HA -0.192 4.450 4.740 -0.164 0.000 0.250 123 N C -1.174 174.446 175.510 0.184 0.000 1.108 123 N CA 0.265 53.343 53.050 0.046 0.000 0.745 123 N CB -0.787 37.663 38.487 -0.063 0.000 1.104 123 N HN 0.369 nan 8.380 nan 0.000 0.557 124 Q N 0.985 120.908 119.800 0.205 0.000 2.256 124 Q HA 0.227 4.469 4.340 -0.164 0.000 0.254 124 Q C -0.025 176.139 176.000 0.274 0.000 0.916 124 Q CA -0.307 55.629 55.803 0.222 0.000 0.932 124 Q CB 1.527 30.348 28.738 0.137 0.000 1.207 124 Q HN 0.223 nan 8.270 nan 0.000 0.426 125 E N 3.056 123.389 120.200 0.222 0.000 2.384 125 E HA 0.117 4.369 4.350 -0.164 0.000 0.266 125 E C -1.114 175.487 176.600 0.001 0.000 1.012 125 E CA -0.173 56.175 56.400 -0.086 0.000 0.901 125 E CB 0.578 30.207 29.700 -0.119 0.000 0.967 125 E HN 0.450 nan 8.360 nan 0.000 0.435 126 L N 3.349 124.565 121.223 -0.011 0.000 2.317 126 L HA 0.472 4.714 4.340 -0.164 0.000 0.281 126 L C 0.145 177.073 176.870 0.096 0.000 1.024 126 L CA -1.022 53.879 54.840 0.102 0.000 0.810 126 L CB 1.642 43.811 42.059 0.183 0.000 1.240 126 L HN 0.617 nan 8.230 nan 0.000 0.427 127 A N 1.988 124.870 122.820 0.104 0.000 2.511 127 A HA 0.451 4.673 4.320 -0.164 0.000 0.242 127 A C 0.367 178.021 177.584 0.118 0.000 1.069 127 A CA 0.019 52.117 52.037 0.102 0.000 0.763 127 A CB -0.076 18.986 19.000 0.103 0.000 1.001 127 A HN 0.737 nan 8.150 nan 0.000 0.498 128 T N -0.352 114.272 114.554 0.115 0.000 2.912 128 T HA 0.774 5.025 4.350 -0.164 0.000 0.288 128 T C -0.317 174.427 174.700 0.073 0.000 1.030 128 T CA -0.569 61.596 62.100 0.108 0.000 1.020 128 T CB 1.731 70.738 68.868 0.232 0.000 1.056 128 T HN 0.531 nan 8.240 nan 0.000 0.480 129 T N 1.658 116.221 114.554 0.016 0.000 2.916 129 T HA 0.488 4.739 4.350 -0.164 0.000 0.298 129 T C -0.441 174.230 174.700 -0.048 0.000 1.031 129 T CA -0.609 61.477 62.100 -0.023 0.000 0.993 129 T CB 1.603 70.421 68.868 -0.083 0.000 1.045 129 T HN 0.674 nan 8.240 nan 0.000 0.454 130 V N 3.843 123.741 119.914 -0.026 0.000 2.427 130 V HA 0.161 4.182 4.120 -0.164 0.000 0.268 130 V C 1.298 177.343 176.094 -0.081 0.000 1.046 130 V CA 0.073 62.346 62.300 -0.044 0.000 0.970 130 V CB 1.115 32.935 31.823 -0.006 0.000 1.001 130 V HN 0.816 nan 8.190 nan 0.000 0.476 131 V N 4.158 124.003 119.914 -0.114 0.000 2.949 131 V HA 0.329 4.351 4.120 -0.164 0.000 0.245 131 V C 0.664 176.701 176.094 -0.096 0.000 1.086 131 V CA 1.006 63.234 62.300 -0.119 0.000 1.097 131 V CB 0.294 32.023 31.823 -0.156 0.000 0.762 131 V HN 0.854 nan 8.190 nan 0.000 0.470 132 N N 0.956 119.599 118.700 -0.095 0.000 2.425 132 N HA 0.247 4.889 4.740 -0.164 0.000 0.289 132 N C -2.256 173.210 175.510 -0.073 0.000 1.074 132 N CA -0.243 52.759 53.050 -0.079 0.000 0.905 132 N CB 2.083 40.520 38.487 -0.084 0.000 1.586 132 N HN 0.303 nan 8.380 nan 0.000 0.490 133 D N 2.415 122.783 120.400 -0.053 0.000 2.446 133 D HA 0.164 4.706 4.640 -0.164 0.000 0.251 133 D C -0.951 175.327 176.300 -0.037 0.000 1.137 133 D CA -0.296 53.679 54.000 -0.042 0.000 0.890 133 D CB 0.336 41.122 40.800 -0.023 0.000 1.071 133 D HN 0.330 nan 8.370 nan 0.000 0.528 134 N N 3.604 122.277 118.700 -0.045 0.000 2.801 134 N HA 0.104 4.746 4.740 -0.164 0.000 0.235 134 N C 0.764 176.256 175.510 -0.030 0.000 1.069 134 N CA -0.222 52.806 53.050 -0.038 0.000 0.946 134 N CB 0.783 39.244 38.487 -0.044 0.000 1.212 134 N HN 0.236 nan 8.380 nan 0.000 0.509 135 K N 1.211 121.600 120.400 -0.020 0.000 2.147 135 K HA -0.074 4.148 4.320 -0.164 0.000 0.205 135 K C 1.719 178.311 176.600 -0.012 0.000 1.049 135 K CA 0.856 57.136 56.287 -0.012 0.000 0.936 135 K CB 0.236 32.734 32.500 -0.003 0.000 0.722 135 K HN 0.262 nan 8.250 nan 0.000 0.446 136 K N 0.876 121.268 120.400 -0.013 0.000 2.002 136 K HA -0.074 4.148 4.320 -0.164 0.000 0.209 136 K C 1.818 178.409 176.600 -0.015 0.000 1.048 136 K CA 1.837 58.117 56.287 -0.011 0.000 0.930 136 K CB -0.226 32.267 32.500 -0.011 0.000 0.714 136 K HN 0.138 nan 8.250 nan 0.000 0.438 137 A N 0.859 123.666 122.820 -0.021 0.000 2.167 137 A HA -0.058 4.164 4.320 -0.164 0.000 0.214 137 A C 0.173 177.736 177.584 -0.035 0.000 1.151 137 A CA 0.993 53.015 52.037 -0.025 0.000 0.735 137 A CB -0.228 18.755 19.000 -0.028 0.000 0.802 137 A HN 0.551 nan 8.150 nan 0.000 0.467 138 D N 0.186 120.563 120.400 -0.039 0.000 2.697 138 D HA -0.127 4.414 4.640 -0.164 0.000 0.238 138 D C 0.197 176.459 176.300 -0.063 0.000 1.152 138 D CA 1.338 55.305 54.000 -0.054 0.000 0.666 138 D CB -1.390 39.360 40.800 -0.083 0.000 1.037 138 D HN 0.702 nan 8.370 nan 0.000 0.423 139 T N -1.570 112.946 114.554 -0.063 0.000 2.916 139 T HA 0.770 5.022 4.350 -0.164 0.000 0.292 139 T C -0.212 174.421 174.700 -0.111 0.000 1.064 139 T CA -1.106 60.941 62.100 -0.088 0.000 1.011 139 T CB 2.461 71.284 68.868 -0.075 0.000 1.152 139 T HN 0.343 nan 8.240 nan 0.000 0.510 140 R N 0.721 121.119 120.500 -0.171 0.000 2.515 140 R HA 0.510 4.752 4.340 -0.164 0.000 0.291 140 R C -1.397 174.764 176.300 -0.231 0.000 1.046 140 R CA -0.434 55.558 56.100 -0.180 0.000 0.914 140 R CB 1.858 32.039 30.300 -0.197 0.000 1.191 140 R HN 0.817 nan 8.270 nan 0.000 0.435 141 T N 6.306 120.747 114.554 -0.188 0.000 2.744 141 T HA 0.413 4.665 4.350 -0.164 0.000 0.291 141 T C 0.130 174.696 174.700 -0.223 0.000 0.957 141 T CA -0.465 61.507 62.100 -0.214 0.000 1.002 141 T CB 0.337 69.104 68.868 -0.168 0.000 0.919 141 T HN 0.549 nan 8.240 nan 0.000 0.468 142 I N 0.647 121.042 120.570 -0.292 0.000 2.740 142 I HA 0.691 4.763 4.170 -0.164 0.000 0.303 142 I C -0.744 175.190 176.117 -0.304 0.000 1.044 142 I CA -1.186 59.956 61.300 -0.265 0.000 1.064 142 I CB 1.974 39.810 38.000 -0.273 0.000 1.249 142 I HN 0.200 nan 8.210 nan 0.000 0.433 143 N N 3.673 122.230 118.700 -0.239 0.000 2.419 143 N HA 0.482 5.124 4.740 -0.164 0.000 0.277 143 N C -0.956 174.493 175.510 -0.101 0.000 1.006 143 N CA -0.401 52.525 53.050 -0.208 0.000 0.923 143 N CB 2.357 40.647 38.487 -0.329 0.000 1.140 143 N HN 0.456 nan 8.380 nan 0.000 0.488 144 V N 1.449 121.323 119.914 -0.067 0.000 2.370 144 V HA 0.494 4.516 4.120 -0.164 0.000 0.283 144 V C 0.469 176.679 176.094 0.194 0.000 1.023 144 V CA -1.205 61.086 62.300 -0.015 0.000 0.857 144 V CB 1.142 32.843 31.823 -0.204 0.000 0.985 144 V HN 0.741 nan 8.190 nan 0.000 0.443 145 A N 5.474 128.417 122.820 0.205 0.000 2.488 145 A HA 0.593 4.815 4.320 -0.164 0.000 0.249 145 A C 0.064 177.698 177.584 0.084 0.000 1.083 145 A CA 0.151 52.258 52.037 0.118 0.000 0.768 145 A CB 0.185 19.247 19.000 0.103 0.000 1.017 145 A HN 1.444 nan 8.150 nan 0.000 0.496 146 V N 0.055 119.924 119.914 -0.075 0.000 3.156 146 V HA 0.865 4.887 4.120 -0.164 0.000 0.310 146 V C -0.646 175.083 176.094 -0.609 0.000 1.234 146 V CA -0.947 61.211 62.300 -0.237 0.000 1.065 146 V CB 1.756 33.513 31.823 -0.110 0.000 1.088 146 V HN 0.883 nan 8.190 nan 0.000 0.451 147 E N 0.398 119.815 120.200 -1.306 0.000 2.367 147 E HA 0.527 4.778 4.350 -0.164 0.000 0.273 147 E C -3.005 173.022 176.600 -0.956 0.000 0.903 147 E CA -2.275 53.522 56.400 -1.005 0.000 0.764 147 E CB 2.477 31.723 29.700 -0.757 0.000 1.252 147 E HN 0.569 nan 8.360 nan 0.000 0.446 148 P HA -0.046 nan 4.420 nan 0.000 0.264 148 P C 0.629 177.742 177.300 -0.312 0.000 1.183 148 P CA 1.263 63.992 63.100 -0.618 0.000 0.763 148 P CB 0.368 31.731 31.700 -0.562 0.000 0.807 149 G N 1.543 110.242 108.800 -0.169 0.000 2.254 149 G HA2 -0.242 3.620 3.960 -0.164 0.000 0.225 149 G HA3 -0.242 3.620 3.960 -0.164 0.000 0.225 149 G C -0.196 174.800 174.900 0.160 0.000 1.003 149 G CA -0.538 44.560 45.100 -0.003 0.000 0.622 149 G HN 0.378 nan 8.290 nan 0.000 0.507 150 Y N 1.693 121.969 120.300 -0.041 0.000 2.717 150 Y HA 0.359 4.979 4.550 0.116 0.000 0.330 150 Y C 1.750 177.760 175.900 0.184 0.000 1.217 150 Y CA 0.426 58.570 58.100 0.074 0.000 1.506 150 Y CB 0.784 39.315 38.460 0.119 0.000 1.268 150 Y HN 0.262 nan 8.280 nan 0.000 0.561 151 K N 0.956 121.553 120.400 0.327 0.000 2.370 151 K HA 0.152 4.374 4.320 -0.164 0.000 0.194 151 K C 0.077 176.821 176.600 0.240 0.000 1.070 151 K CA 0.517 56.989 56.287 0.308 0.000 0.998 151 K CB 0.533 33.127 32.500 0.157 0.000 0.911 151 K HN 0.588 nan 8.250 nan 0.000 0.533 152 S N -0.069 115.689 115.700 0.098 0.000 2.596 152 S HA 0.578 4.950 4.470 -0.164 0.000 0.270 152 S C -1.073 173.461 174.600 -0.111 0.000 1.155 152 S CA -1.114 57.005 58.200 -0.136 0.000 0.827 152 S CB 1.367 64.551 63.200 -0.026 0.000 1.130 152 S HN 0.009 nan 8.310 nan 0.000 0.467 153 L N 1.038 122.165 121.223 -0.160 0.000 2.341 153 L HA 0.653 4.895 4.340 -0.164 0.000 0.267 153 L C -0.308 176.629 176.870 0.112 0.000 1.009 153 L CA -0.817 54.049 54.840 0.042 0.000 0.819 153 L CB 2.361 44.525 42.059 0.175 0.000 1.323 153 L HN 0.705 nan 8.230 nan 0.000 0.425 154 T N 0.545 115.209 114.554 0.184 0.000 2.829 154 T HA 0.463 4.715 4.350 -0.164 0.000 0.282 154 T C 0.035 174.887 174.700 0.252 0.000 0.990 154 T CA -0.418 61.797 62.100 0.191 0.000 1.028 154 T CB 1.395 70.341 68.868 0.131 0.000 0.951 154 T HN 0.742 nan 8.240 nan 0.000 0.460 155 T N 1.179 115.817 114.554 0.140 0.000 2.885 155 T HA 0.646 4.898 4.350 -0.164 0.000 0.285 155 T C -0.904 173.860 174.700 0.106 0.000 1.019 155 T CA -1.001 61.103 62.100 0.006 0.000 1.010 155 T CB 1.084 69.823 68.868 -0.215 0.000 1.022 155 T HN 0.422 nan 8.240 nan 0.000 0.466 156 K N 2.435 122.922 120.400 0.145 0.000 2.502 156 K HA 0.620 4.842 4.320 -0.164 0.000 0.254 156 K C -0.796 175.899 176.600 0.159 0.000 0.947 156 K CA -0.917 55.468 56.287 0.164 0.000 0.834 156 K CB 2.136 34.765 32.500 0.214 0.000 1.112 156 K HN 0.707 nan 8.250 nan 0.000 0.427 157 V N -0.924 119.091 119.914 0.168 0.000 2.914 157 V HA 0.475 4.497 4.120 -0.164 0.000 0.314 157 V C -0.839 175.383 176.094 0.213 0.000 1.084 157 V CA -0.866 61.566 62.300 0.219 0.000 0.963 157 V CB 1.868 33.812 31.823 0.203 0.000 1.025 157 V HN 0.898 nan 8.190 nan 0.000 0.432 158 H N 4.200 123.332 119.070 0.104 0.000 2.638 158 H HA 0.612 5.068 4.556 -0.165 0.000 0.317 158 H C -1.469 173.906 175.328 0.077 0.000 1.006 158 H CA -1.061 55.013 56.048 0.043 0.000 1.222 158 H CB 1.418 31.198 29.762 0.029 0.000 1.419 158 H HN 0.602 nan 8.280 nan 0.000 0.489 159 I N 6.828 127.495 120.570 0.161 0.000 2.330 159 I HA 0.176 4.248 4.170 -0.164 0.000 0.289 159 I C -0.343 175.824 176.117 0.083 0.000 1.001 159 I CA -0.717 60.636 61.300 0.087 0.000 1.193 159 I CB 1.195 39.297 38.000 0.169 0.000 1.345 159 I HN 0.337 nan 8.210 nan 0.000 0.461 160 V N 7.278 127.180 119.914 -0.020 0.000 2.443 160 V HA 0.395 4.417 4.120 -0.164 0.000 0.293 160 V C -0.091 175.978 176.094 -0.041 0.000 1.021 160 V CA -0.641 61.639 62.300 -0.033 0.000 0.848 160 V CB 2.465 34.188 31.823 -0.165 0.000 0.998 160 V HN 0.403 nan 8.190 nan 0.000 0.424 161 V N 7.577 127.444 119.914 -0.079 0.000 2.250 161 V HA 0.257 4.279 4.120 -0.164 0.000 0.268 161 V C -1.694 174.333 176.094 -0.111 0.000 1.043 161 V CA -1.332 60.786 62.300 -0.304 0.000 0.814 161 V CB 1.376 32.732 31.823 -0.778 0.000 1.072 161 V HN 0.677 nan 8.190 nan 0.000 0.451 162 P HA -0.152 nan 4.420 nan 0.000 0.218 162 P C 1.506 178.804 177.300 -0.004 0.000 1.148 162 P CA 1.041 64.137 63.100 -0.006 0.000 0.822 162 P CB 0.315 32.026 31.700 0.018 0.000 0.784 163 Q N -0.449 119.346 119.800 -0.008 0.000 2.197 163 Q HA -0.136 4.106 4.340 -0.164 0.000 0.207 163 Q C 1.703 177.701 176.000 -0.003 0.000 0.984 163 Q CA 1.361 57.167 55.803 0.005 0.000 0.869 163 Q CB -0.759 27.993 28.738 0.023 0.000 0.906 163 Q HN 0.452 nan 8.270 nan 0.000 0.426 164 I N -5.351 115.206 120.570 -0.021 0.000 3.947 164 I HA 0.405 4.476 4.170 -0.164 0.000 0.327 164 I C -0.170 175.969 176.117 0.038 0.000 1.519 164 I CA -0.492 60.812 61.300 0.007 0.000 1.122 164 I CB 0.439 38.438 38.000 -0.002 0.000 1.146 164 I HN -0.077 nan 8.210 nan 0.000 0.442 165 N N 1.949 120.663 118.700 0.024 0.000 2.754 165 N HA -0.307 4.335 4.740 -0.164 0.000 0.248 165 N C -0.692 174.842 175.510 0.041 0.000 1.093 165 N CA 0.691 53.751 53.050 0.018 0.000 0.699 165 N CB -1.569 36.921 38.487 0.005 0.000 1.016 165 N HN 0.806 nan 8.380 nan 0.000 0.552 166 Y N 0.940 121.190 120.300 -0.085 0.000 2.326 166 Y HA 0.555 5.006 4.550 -0.166 0.000 0.337 166 Y C -0.103 175.737 175.900 -0.100 0.000 1.023 166 Y CA -0.849 57.217 58.100 -0.057 0.000 1.143 166 Y CB 0.878 39.304 38.460 -0.057 0.000 1.183 166 Y HN 0.223 nan 8.280 nan 0.000 0.485 167 N N 5.505 123.958 118.700 -0.411 0.000 2.629 167 N HA 0.213 4.855 4.740 -0.164 0.000 0.277 167 N C -2.110 173.016 175.510 -0.640 0.000 1.188 167 N CA -0.397 52.466 53.050 -0.311 0.000 0.835 167 N CB 0.394 38.775 38.487 -0.177 0.000 1.420 167 N HN 0.821 nan 8.380 nan 0.000 0.542 168 H N 1.468 120.350 119.070 -0.314 0.000 2.980 168 H HA 0.496 4.953 4.556 -0.164 0.000 0.367 168 H C -0.385 174.672 175.328 -0.451 0.000 1.206 168 H CA -0.540 55.196 56.048 -0.519 0.000 1.126 168 H CB 2.196 31.422 29.762 -0.893 0.000 1.838 168 H HN 0.298 nan 8.280 nan 0.000 0.552 169 R N 1.439 121.651 120.500 -0.479 0.000 2.562 169 R HA 0.479 4.721 4.340 -0.164 0.000 0.298 169 R C -1.277 174.724 176.300 -0.499 0.000 0.961 169 R CA -0.653 55.227 56.100 -0.367 0.000 0.881 169 R CB 1.522 31.658 30.300 -0.273 0.000 1.159 169 R HN 0.411 nan 8.270 nan 0.000 0.450 170 Y N -0.517 119.799 120.300 0.026 0.000 2.581 170 Y HA 0.415 4.865 4.550 -0.167 0.000 0.345 170 Y C 0.047 175.958 175.900 0.020 0.000 1.036 170 Y CA -0.875 57.232 58.100 0.011 0.000 1.042 170 Y CB 2.575 41.035 38.460 0.001 0.000 1.289 170 Y HN 0.391 nan 8.280 nan 0.000 0.471 171 T N 1.527 116.205 114.554 0.206 0.000 2.829 171 T HA 0.662 4.914 4.350 -0.164 0.000 0.280 171 T C -0.356 174.424 174.700 0.134 0.000 0.999 171 T CA -0.782 61.396 62.100 0.130 0.000 0.983 171 T CB 1.248 70.158 68.868 0.070 0.000 0.968 171 T HN 0.747 nan 8.240 nan 0.000 0.446 172 T N -0.502 114.128 114.554 0.126 0.000 2.838 172 T HA 0.689 4.941 4.350 -0.164 0.000 0.292 172 T C -1.161 173.646 174.700 0.179 0.000 1.113 172 T CA -1.109 61.067 62.100 0.127 0.000 1.008 172 T CB 1.272 70.182 68.868 0.070 0.000 1.259 172 T HN 0.837 nan 8.240 nan 0.000 0.520 173 H N -0.420 118.678 119.070 0.047 0.000 2.589 173 H HA 0.707 5.151 4.556 -0.186 0.000 0.335 173 H C -1.016 174.330 175.328 0.029 0.000 1.019 173 H CA -1.133 54.931 56.048 0.028 0.000 1.213 173 H CB 0.975 30.741 29.762 0.005 0.000 1.472 173 H HN 0.687 nan 8.280 nan 0.000 0.508 174 L N 3.578 124.814 121.223 0.021 0.000 2.261 174 L HA 0.276 4.517 4.340 -0.164 0.000 0.289 174 L C -0.615 176.105 176.870 -0.250 0.000 1.059 174 L CA -0.517 54.282 54.840 -0.068 0.000 0.816 174 L CB 0.492 42.517 42.059 -0.057 0.000 1.191 174 L HN 0.719 nan 8.230 nan 0.000 0.431 175 E N 5.517 125.637 120.200 -0.135 0.000 2.109 175 E HA 0.227 4.479 4.350 -0.164 0.000 0.278 175 E C -0.890 175.667 176.600 -0.072 0.000 0.954 175 E CA -0.425 55.913 56.400 -0.103 0.000 0.779 175 E CB 1.115 30.835 29.700 0.033 0.000 1.093 175 E HN 0.312 nan 8.360 nan 0.000 0.401 176 F N 1.682 121.677 119.950 0.075 0.000 2.429 176 F HA 0.027 4.424 4.527 -0.217 0.000 0.348 176 F C 2.012 177.862 175.800 0.084 0.000 1.109 176 F CA -0.418 57.623 58.000 0.069 0.000 1.232 176 F CB 0.549 39.540 39.000 -0.014 0.000 1.157 176 F HN 0.479 nan 8.300 nan 0.000 0.564 177 E N 0.838 121.211 120.200 0.290 0.000 2.150 177 E HA -0.085 4.167 4.350 -0.164 0.000 0.193 177 E C -0.312 176.375 176.600 0.144 0.000 0.985 177 E CA 1.117 57.621 56.400 0.173 0.000 0.814 177 E CB 0.117 29.897 29.700 0.133 0.000 0.752 177 E HN 0.544 nan 8.360 nan 0.000 0.466 178 K N 0.206 120.698 120.400 0.153 0.000 2.422 178 K HA 0.574 4.796 4.320 -0.164 0.000 0.251 178 K C -1.048 175.610 176.600 0.097 0.000 0.933 178 K CA -0.611 55.737 56.287 0.102 0.000 0.798 178 K CB 2.129 34.666 32.500 0.063 0.000 1.238 178 K HN 0.176 nan 8.250 nan 0.000 0.428 179 A N 2.756 125.623 122.820 0.077 0.000 2.555 179 A HA 0.044 4.266 4.320 -0.164 0.000 0.233 179 A C 0.362 177.900 177.584 -0.076 0.000 1.060 179 A CA -0.084 51.983 52.037 0.051 0.000 0.759 179 A CB -0.181 18.846 19.000 0.045 0.000 0.995 179 A HN 0.599 nan 8.150 nan 0.000 0.506 180 I N 3.605 124.060 120.570 -0.192 0.000 2.828 180 I HA 0.019 4.091 4.170 -0.164 0.000 0.292 180 I C -1.613 174.375 176.117 -0.215 0.000 1.206 180 I CA -0.906 60.206 61.300 -0.313 0.000 1.420 180 I CB -0.412 37.328 38.000 -0.433 0.000 1.368 180 I HN 0.471 nan 8.210 nan 0.000 0.556 181 P HA 0.115 nan 4.420 nan 0.000 0.276 181 P C -0.395 176.858 177.300 -0.078 0.000 1.244 181 P CA -0.391 62.664 63.100 -0.075 0.000 0.801 181 P CB 0.484 32.176 31.700 -0.012 0.000 1.006 182 T N 2.521 117.050 114.554 -0.042 0.000 2.834 182 T HA 0.290 4.541 4.350 -0.164 0.000 0.298 182 T C 0.367 175.148 174.700 0.136 0.000 0.966 182 T CA 0.149 62.280 62.100 0.052 0.000 1.141 182 T CB -0.346 68.534 68.868 0.019 0.000 0.905 182 T HN 0.183 nan 8.240 nan 0.000 0.535 183 L N 2.275 123.652 121.223 0.257 0.000 2.330 183 L HA 0.715 4.957 4.340 -0.164 0.000 0.271 183 L C 0.881 177.772 176.870 0.036 0.000 1.013 183 L CA -1.346 53.559 54.840 0.108 0.000 0.816 183 L CB 1.301 43.397 42.059 0.062 0.000 1.287 183 L HN 0.656 nan 8.230 nan 0.000 0.435 184 A N 0.000 122.822 122.820 0.003 0.000 2.254 184 A HA 0.000 4.222 4.320 -0.164 0.000 0.244 184 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 184 A CB 0.000 18.994 19.000 -0.011 0.000 0.831 184 A HN 0.000 nan 8.150 nan 0.000 0.486