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 2ite_1_B 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 0.000 177.548 177.584 -0.060 0.000 1.274 64 A CA 0.000 52.000 52.037 -0.061 0.000 0.836 64 A CB 0.000 18.965 19.000 -0.058 0.000 0.831 65 T N 2.126 116.636 114.554 -0.073 0.000 2.823 65 T HA 0.805 5.155 4.350 -0.001 0.000 0.279 65 T C 0.073 174.740 174.700 -0.054 0.000 0.998 65 T CA 0.191 62.255 62.100 -0.059 0.000 0.994 65 T CB 1.269 70.098 68.868 -0.065 0.000 0.960 65 T HN 1.692 nan 8.240 nan 0.000 0.448 66 S N 2.961 118.641 115.700 -0.034 0.000 2.579 66 S HA 0.733 5.202 4.470 -0.001 0.000 0.272 66 S C -1.608 172.986 174.600 -0.009 0.000 1.141 66 S CA -1.009 57.177 58.200 -0.024 0.000 0.843 66 S CB 2.116 65.297 63.200 -0.033 0.000 1.122 66 S HN 0.639 nan 8.310 nan 0.000 0.468 67 Q N 0.697 120.499 119.800 0.003 0.000 2.379 67 Q HA 0.545 4.885 4.340 -0.001 0.000 0.278 67 Q C -2.917 173.098 176.000 0.025 0.000 1.068 67 Q CA -2.264 53.547 55.803 0.014 0.000 0.816 67 Q CB 2.797 31.547 28.738 0.021 0.000 1.387 67 Q HN 0.533 nan 8.270 nan 0.000 0.413 68 P HA 0.239 nan 4.420 nan 0.000 0.272 68 P C -0.948 176.408 177.300 0.093 0.000 1.230 68 P CA -0.020 63.118 63.100 0.064 0.000 0.788 68 P CB 1.083 32.821 31.700 0.064 0.000 0.949 69 I N 1.527 122.192 120.570 0.160 0.000 2.607 69 I HA 0.271 4.441 4.170 -0.001 0.000 0.290 69 I C -0.742 175.589 176.117 0.356 0.000 1.129 69 I CA -0.901 60.518 61.300 0.199 0.000 1.042 69 I CB 1.781 39.854 38.000 0.120 0.000 1.242 69 I HN 0.154 nan 8.210 nan 0.000 0.421 70 N N 6.897 125.778 118.700 0.301 0.000 2.513 70 N HA 0.566 5.305 4.740 -0.001 0.000 0.274 70 N C -1.045 174.765 175.510 0.500 0.000 1.189 70 N CA 0.194 53.446 53.050 0.337 0.000 0.975 70 N CB 1.170 39.766 38.487 0.183 0.000 1.157 70 N HN 0.473 nan 8.380 nan 0.000 0.465 71 F N -1.721 118.416 119.950 0.312 0.000 2.713 71 F HA 0.473 5.000 4.527 -0.001 0.000 0.311 71 F C -1.056 174.914 175.800 0.284 0.000 1.141 71 F CA -1.078 57.089 58.000 0.279 0.000 0.939 71 F CB 1.524 40.704 39.000 0.301 0.000 1.325 71 F HN 0.292 nan 8.300 nan 0.000 0.453 72 Q N 2.035 121.991 119.800 0.261 0.000 2.305 72 Q HA 0.655 4.995 4.340 -0.001 0.000 0.271 72 Q C -2.035 174.115 176.000 0.251 0.000 1.046 72 Q CA -1.006 54.884 55.803 0.146 0.000 0.798 72 Q CB 2.906 31.681 28.738 0.062 0.000 1.286 72 Q HN 0.799 nan 8.270 nan 0.000 0.435 73 V N 3.837 123.917 119.914 0.277 0.000 2.432 73 V HA 0.273 4.392 4.120 -0.001 0.000 0.271 73 V C -0.199 175.999 176.094 0.173 0.000 1.046 73 V CA -0.263 62.190 62.300 0.255 0.000 0.945 73 V CB 1.132 33.143 31.823 0.314 0.000 0.992 73 V HN 0.787 nan 8.190 nan 0.000 0.471 74 Q N 3.029 122.931 119.800 0.171 0.000 2.297 74 Q HA 0.503 4.843 4.340 -0.001 0.000 0.268 74 Q C -0.559 175.513 176.000 0.121 0.000 1.045 74 Q CA -0.968 54.920 55.803 0.141 0.000 0.861 74 Q CB 2.388 31.227 28.738 0.167 0.000 1.344 74 Q HN 0.589 nan 8.270 nan 0.000 0.452 75 K N 1.092 121.536 120.400 0.073 0.000 2.355 75 K HA 0.008 4.327 4.320 -0.001 0.000 0.270 75 K C -0.507 176.126 176.600 0.056 0.000 1.003 75 K CA -0.250 56.067 56.287 0.050 0.000 0.957 75 K CB 0.322 32.836 32.500 0.023 0.000 0.939 75 K HN 0.514 nan 8.250 nan 0.000 0.482 76 D N 0.822 121.258 120.400 0.059 0.000 2.426 76 D HA 0.044 4.684 4.640 -0.001 0.000 0.261 76 D C 0.934 177.240 176.300 0.011 0.000 1.245 76 D CA 1.600 55.627 54.000 0.045 0.000 0.917 76 D CB -0.038 40.795 40.800 0.056 0.000 1.123 76 D HN 0.703 nan 8.370 nan 0.000 0.508 77 G N 2.391 111.179 108.800 -0.021 0.000 2.175 77 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.244 77 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.244 77 G C 0.224 175.101 174.900 -0.039 0.000 0.982 77 G CA 0.421 45.500 45.100 -0.036 0.000 0.641 77 G HN 1.279 nan 8.290 nan 0.000 0.527 78 S N -1.648 114.032 115.700 -0.034 0.000 2.625 78 S HA 0.728 5.197 4.470 -0.001 0.000 0.271 78 S C 0.770 175.359 174.600 -0.018 0.000 1.161 78 S CA 0.737 58.920 58.200 -0.027 0.000 0.820 78 S CB 1.228 64.421 63.200 -0.012 0.000 1.137 78 S HN 1.467 nan 8.310 nan 0.000 0.470 79 S N -0.780 114.913 115.700 -0.010 0.000 2.575 79 S HA 0.186 4.655 4.470 -0.001 0.000 0.215 79 S C 0.391 175.004 174.600 0.022 0.000 0.966 79 S CA -0.209 57.997 58.200 0.010 0.000 0.911 79 S CB -0.544 62.660 63.200 0.007 0.000 0.780 79 S HN 0.809 nan 8.310 nan 0.000 0.514 80 E N 2.589 122.799 120.200 0.016 0.000 2.452 80 E HA 0.005 4.355 4.350 -0.001 0.000 0.261 80 E C -0.015 176.604 176.600 0.031 0.000 0.987 80 E CA -0.174 56.236 56.400 0.017 0.000 0.926 80 E CB 0.481 30.186 29.700 0.009 0.000 0.934 80 E HN 0.302 nan 8.360 nan 0.000 0.452 81 K N 2.827 123.245 120.400 0.030 0.000 2.484 81 K HA -0.038 4.281 4.320 -0.001 0.000 0.280 81 K C -0.328 176.305 176.600 0.055 0.000 1.013 81 K CA 0.029 56.343 56.287 0.045 0.000 1.029 81 K CB 0.701 33.219 32.500 0.030 0.000 0.902 81 K HN 0.388 nan 8.250 nan 0.000 0.481 82 S N 2.900 118.646 115.700 0.078 0.000 2.580 82 S HA 0.014 4.483 4.470 -0.001 0.000 0.274 82 S C 0.146 174.826 174.600 0.134 0.000 1.329 82 S CA -0.559 57.684 58.200 0.073 0.000 1.036 82 S CB 0.424 63.669 63.200 0.073 0.000 0.919 82 S HN 0.701 nan 8.310 nan 0.000 0.515 86 D N -0.274 120.225 120.400 0.165 0.000 2.355 86 D HA 0.074 4.714 4.640 -0.001 0.000 0.218 86 D C 0.015 176.201 176.300 -0.190 0.000 1.004 86 D CA 0.679 54.671 54.000 -0.014 0.000 0.880 86 D CB 0.298 41.037 40.800 -0.102 0.000 0.911 86 D HN 0.355 nan 8.370 nan 0.000 0.528 90 H N 1.186 120.284 119.070 0.046 0.000 2.637 90 H HA 0.469 5.025 4.556 -0.001 0.000 0.363 90 H C -1.978 173.370 175.328 0.034 0.000 1.131 90 H CA -1.480 54.575 56.048 0.011 0.000 1.183 90 H CB 1.858 31.528 29.762 -0.153 0.000 1.637 90 H HN 0.522 nan 8.280 nan 0.000 0.531 91 P HA 0.176 nan 4.420 nan 0.000 0.274 91 P C 0.567 178.042 177.300 0.292 0.000 1.256 91 P CA -0.465 62.782 63.100 0.246 0.000 0.795 91 P CB 0.787 32.601 31.700 0.189 0.000 1.038 92 G N 0.032 109.148 108.800 0.527 0.000 2.508 92 G HA2 0.462 4.422 3.960 -0.001 0.000 0.278 92 G HA3 0.462 4.422 3.960 -0.001 0.000 0.278 92 G C -0.851 174.112 174.900 0.106 0.000 1.389 92 G CA -0.431 44.832 45.100 0.272 0.000 1.050 92 G HN 0.710 nan 8.290 nan 0.000 0.522 93 K N -1.606 118.753 120.400 -0.069 0.000 2.498 93 K HA 0.528 4.847 4.320 -0.001 0.000 0.254 93 K C -1.499 175.088 176.600 -0.021 0.000 0.933 93 K CA -0.641 55.623 56.287 -0.039 0.000 0.806 93 K CB 2.439 34.882 32.500 -0.096 0.000 1.301 93 K HN 0.254 nan 8.250 nan 0.000 0.432 94 V N 5.222 125.150 119.914 0.022 0.000 2.394 94 V HA 0.493 4.613 4.120 -0.001 0.000 0.282 94 V C -0.224 175.884 176.094 0.023 0.000 1.031 94 V CA -0.738 61.583 62.300 0.035 0.000 0.881 94 V CB 1.205 33.042 31.823 0.024 0.000 0.982 94 V HN 0.724 nan 8.190 nan 0.000 0.451 95 I N 4.597 125.191 120.570 0.040 0.000 2.545 95 I HA 0.566 4.735 4.170 -0.001 0.000 0.292 95 I C -0.535 175.572 176.117 -0.018 0.000 1.040 95 I CA -0.622 60.685 61.300 0.011 0.000 1.068 95 I CB 1.610 39.608 38.000 -0.004 0.000 1.251 95 I HN 0.614 nan 8.210 nan 0.000 0.424 96 K N 7.491 127.799 120.400 -0.154 0.000 2.358 96 K HA 0.441 4.760 4.320 -0.001 0.000 0.260 96 K C -1.449 175.030 176.600 -0.201 0.000 0.956 96 K CA -0.542 55.520 56.287 -0.376 0.000 0.834 96 K CB 1.442 33.499 32.500 -0.738 0.000 1.102 96 K HN 0.729 nan 8.250 nan 0.000 0.431 97 Q N 4.096 123.822 119.800 -0.122 0.000 2.285 97 Q HA 0.159 4.498 4.340 -0.001 0.000 0.269 97 Q C -0.859 175.114 176.000 -0.045 0.000 1.030 97 Q CA -0.460 55.315 55.803 -0.048 0.000 0.788 97 Q CB 1.069 29.821 28.738 0.024 0.000 1.266 97 Q HN 0.902 nan 8.270 nan 0.000 0.438 98 N N 3.407 122.072 118.700 -0.057 0.000 2.714 98 N HA -0.302 4.438 4.740 -0.001 0.000 0.252 98 N C -0.557 174.917 175.510 -0.060 0.000 1.014 98 N CA 0.996 54.020 53.050 -0.044 0.000 0.735 98 N CB -1.442 37.037 38.487 -0.014 0.000 0.924 98 N HN 1.004 nan 8.380 nan 0.000 0.540 99 N N -1.074 117.561 118.700 -0.109 0.000 2.747 99 N HA -0.170 4.570 4.740 -0.001 0.000 0.249 99 N C -1.460 173.986 175.510 -0.106 0.000 1.107 99 N CA 1.515 54.502 53.050 -0.105 0.000 0.707 99 N CB -0.231 38.233 38.487 -0.039 0.000 1.054 99 N HN 0.587 nan 8.380 nan 0.000 0.555 100 K N 0.764 121.050 120.400 -0.191 0.000 2.427 100 K HA 0.355 4.675 4.320 -0.001 0.000 0.252 100 K C -0.999 175.327 176.600 -0.457 0.000 0.931 100 K CA -0.412 55.727 56.287 -0.246 0.000 0.793 100 K CB 1.033 33.413 32.500 -0.200 0.000 1.211 100 K HN 0.086 nan 8.250 nan 0.000 0.426 101 Y N 1.179 121.155 120.300 -0.542 0.000 2.387 101 Y HA 0.444 4.993 4.550 -0.001 0.000 0.336 101 Y C -0.351 175.076 175.900 -0.789 0.000 1.067 101 Y CA -0.429 57.385 58.100 -0.477 0.000 1.114 101 Y CB 1.344 39.607 38.460 -0.329 0.000 1.208 101 Y HN 0.389 nan 8.280 nan 0.000 0.458 102 Y N 1.743 122.063 120.300 0.035 0.000 2.512 102 Y HA 0.381 4.931 4.550 -0.001 0.000 0.348 102 Y C -1.046 174.855 175.900 0.001 0.000 0.990 102 Y CA -1.468 56.625 58.100 -0.013 0.000 1.033 102 Y CB 1.543 39.957 38.460 -0.077 0.000 1.259 102 Y HN 0.496 nan 8.280 nan 0.000 0.461 103 F N 3.682 123.623 119.950 -0.015 0.000 2.404 103 F HA 0.404 4.931 4.527 -0.000 0.000 0.358 103 F C -0.268 175.448 175.800 -0.140 0.000 1.120 103 F CA -0.605 57.317 58.000 -0.129 0.000 1.144 103 F CB 0.711 39.623 39.000 -0.147 0.000 1.133 103 F HN 0.517 nan 8.300 nan 0.000 0.495 104 Q N 5.211 124.601 119.800 -0.684 0.000 2.290 104 Q HA 0.458 4.798 4.340 -0.001 0.000 0.259 104 Q C -1.130 174.323 176.000 -0.912 0.000 0.941 104 Q CA -0.429 54.991 55.803 -0.639 0.000 0.912 104 Q CB 1.501 30.029 28.738 -0.349 0.000 1.244 104 Q HN 0.824 nan 8.270 nan 0.000 0.441 105 T N 2.064 116.148 114.554 -0.783 0.000 2.900 105 T HA 0.551 4.901 4.350 -0.001 0.000 0.303 105 T C -1.578 172.881 174.700 -0.401 0.000 1.142 105 T CA -0.494 61.210 62.100 -0.660 0.000 1.007 105 T CB 1.504 69.888 68.868 -0.807 0.000 1.156 105 T HN 0.360 nan 8.240 nan 0.000 0.490 106 V N 5.162 124.913 119.914 -0.271 0.000 2.384 106 V HA 0.472 4.592 4.120 -0.001 0.000 0.287 106 V C -0.063 175.894 176.094 -0.228 0.000 1.020 106 V CA -0.852 61.309 62.300 -0.232 0.000 0.850 106 V CB 1.311 33.043 31.823 -0.152 0.000 0.987 106 V HN 0.737 nan 8.190 nan 0.000 0.436 107 L N 5.110 126.111 121.223 -0.371 0.000 2.315 107 L HA 0.405 4.744 4.340 -0.001 0.000 0.283 107 L C 0.337 177.084 176.870 -0.205 0.000 1.089 107 L CA -0.283 54.260 54.840 -0.496 0.000 0.833 107 L CB 0.276 41.644 42.059 -1.152 0.000 1.170 107 L HN 0.599 nan 8.230 nan 0.000 0.442 108 N N 3.746 122.475 118.700 0.049 0.000 2.525 108 N HA 0.067 4.807 4.740 -0.001 0.000 0.271 108 N C 0.232 175.847 175.510 0.175 0.000 1.194 108 N CA -0.151 52.951 53.050 0.087 0.000 0.964 108 N CB 0.544 39.081 38.487 0.083 0.000 1.126 108 N HN 0.511 nan 8.380 nan 0.000 0.452 109 N N -0.011 118.656 118.700 -0.055 0.000 2.705 109 N HA -0.224 4.515 4.740 -0.001 0.000 0.255 109 N C 0.559 175.993 175.510 -0.127 0.000 1.008 109 N CA 0.638 53.465 53.050 -0.371 0.000 0.742 109 N CB -0.803 37.085 38.487 -1.000 0.000 0.906 109 N HN 0.688 nan 8.380 nan 0.000 0.541 110 A N 0.535 123.351 122.820 -0.007 0.000 1.978 110 A HA -0.212 4.107 4.320 -0.001 0.000 0.220 110 A C 2.204 179.939 177.584 0.252 0.000 1.170 110 A CA 2.042 54.124 52.037 0.074 0.000 0.636 110 A CB -0.473 18.488 19.000 -0.065 0.000 0.810 110 A HN 0.709 nan 8.150 nan 0.000 0.448 111 S N -0.670 115.132 115.700 0.170 0.000 2.442 111 S HA -0.116 4.353 4.470 -0.001 0.000 0.236 111 S C 1.710 176.560 174.600 0.416 0.000 1.007 111 S CA 1.161 59.510 58.200 0.248 0.000 0.965 111 S CB -0.960 62.366 63.200 0.209 0.000 0.773 111 S HN 0.610 nan 8.310 nan 0.000 0.504 112 F N -0.146 119.937 119.950 0.222 0.000 2.407 112 F HA 0.095 4.622 4.527 -0.001 0.000 0.299 112 F C 0.429 176.294 175.800 0.108 0.000 1.097 112 F CA -0.425 57.632 58.000 0.095 0.000 1.422 112 F CB -0.106 38.861 39.000 -0.055 0.000 1.067 112 F HN 0.262 nan 8.300 nan 0.000 0.539 113 W N 2.416 123.866 121.300 0.249 0.000 2.365 113 W HA 0.243 4.903 4.660 -0.001 0.000 0.371 113 W C 1.383 178.016 176.519 0.190 0.000 1.006 113 W CA -0.862 56.623 57.345 0.234 0.000 1.528 113 W CB -0.062 29.572 29.460 0.290 0.000 1.497 113 W HN -0.139 nan 8.180 nan 0.000 0.367 114 K N 1.204 121.737 120.400 0.223 0.000 2.097 114 K HA -0.122 4.198 4.320 -0.001 0.000 0.205 114 K C 0.201 176.883 176.600 0.136 0.000 1.050 114 K CA 1.278 57.623 56.287 0.097 0.000 0.938 114 K CB 0.313 32.720 32.500 -0.155 0.000 0.718 114 K HN 0.444 nan 8.250 nan 0.000 0.442 115 E N -0.917 119.407 120.200 0.207 0.000 2.343 115 E HA 0.203 4.552 4.350 -0.001 0.000 0.278 115 E C -1.923 174.835 176.600 0.263 0.000 0.910 115 E CA -1.038 55.441 56.400 0.130 0.000 0.757 115 E CB 1.309 31.094 29.700 0.142 0.000 1.218 115 E HN 0.148 nan 8.360 nan 0.000 0.435 116 Y N 0.653 121.086 120.300 0.222 0.000 2.433 116 Y HA 0.621 5.170 4.550 -0.001 0.000 0.337 116 Y C -1.192 174.743 175.900 0.059 0.000 1.026 116 Y CA -1.049 57.150 58.100 0.166 0.000 1.037 116 Y CB 1.275 39.900 38.460 0.274 0.000 1.245 116 Y HN 0.203 nan 8.280 nan 0.000 0.443 117 K N 3.432 123.865 120.400 0.055 0.000 2.422 117 K HA 0.640 4.960 4.320 -0.001 0.000 0.251 117 K C -1.937 174.520 176.600 -0.237 0.000 0.933 117 K CA -0.779 55.491 56.287 -0.029 0.000 0.798 117 K CB 2.317 34.810 32.500 -0.012 0.000 1.238 117 K HN 0.594 nan 8.250 nan 0.000 0.428 118 F N 1.528 121.414 119.950 -0.107 0.000 2.508 118 F HA 0.473 4.999 4.527 -0.001 0.000 0.325 118 F C -0.596 175.011 175.800 -0.321 0.000 1.090 118 F CA -0.643 57.336 58.000 -0.034 0.000 0.945 118 F CB 1.202 40.255 39.000 0.088 0.000 1.156 118 F HN 0.348 nan 8.300 nan 0.000 0.463 119 Y N 0.850 121.295 120.300 0.243 0.000 2.512 119 Y HA 0.349 4.899 4.550 -0.001 0.000 0.348 119 Y C -0.011 175.933 175.900 0.074 0.000 0.990 119 Y CA -1.550 56.632 58.100 0.137 0.000 1.033 119 Y CB 1.300 39.805 38.460 0.075 0.000 1.259 119 Y HN 0.610 nan 8.280 nan 0.000 0.461 120 N N 0.508 119.293 118.700 0.141 0.000 2.366 120 N HA 0.322 5.061 4.740 -0.001 0.000 0.277 120 N C 0.758 176.213 175.510 -0.091 0.000 1.275 120 N CA -0.047 52.931 53.050 -0.121 0.000 0.964 120 N CB 0.361 38.607 38.487 -0.403 0.000 1.167 120 N HN 0.710 nan 8.380 nan 0.000 0.568 121 A N -0.934 121.758 122.820 -0.213 0.000 2.172 121 A HA -0.073 4.247 4.320 -0.001 0.000 0.216 121 A C 1.040 178.590 177.584 -0.057 0.000 1.154 121 A CA 0.619 52.595 52.037 -0.102 0.000 0.701 121 A CB -0.794 18.138 19.000 -0.113 0.000 0.789 121 A HN 0.721 nan 8.150 nan 0.000 0.465 122 N N 0.068 118.732 118.700 -0.060 0.000 2.276 122 N HA -0.022 4.717 4.740 -0.001 0.000 0.212 122 N C 0.053 175.577 175.510 0.022 0.000 1.127 122 N CA 0.318 53.360 53.050 -0.014 0.000 0.834 122 N CB 0.081 38.562 38.487 -0.010 0.000 1.014 122 N HN 0.524 nan 8.380 nan 0.000 0.491 123 N N 1.372 120.097 118.700 0.043 0.000 2.725 123 N HA -0.214 4.525 4.740 -0.001 0.000 0.249 123 N C -1.058 174.567 175.510 0.191 0.000 1.103 123 N CA 0.765 53.861 53.050 0.078 0.000 0.707 123 N CB -1.124 37.356 38.487 -0.013 0.000 1.043 123 N HN 0.409 nan 8.380 nan 0.000 0.553 124 Q N 0.393 120.317 119.800 0.207 0.000 2.271 124 Q HA 0.232 4.572 4.340 -0.001 0.000 0.258 124 Q C -0.329 175.818 176.000 0.245 0.000 0.936 124 Q CA -0.633 55.298 55.803 0.214 0.000 0.909 124 Q CB 1.340 30.157 28.738 0.132 0.000 1.253 124 Q HN 0.320 nan 8.270 nan 0.000 0.440 125 E N 3.001 123.312 120.200 0.186 0.000 2.384 125 E HA 0.076 4.426 4.350 -0.001 0.000 0.266 125 E C -1.035 175.547 176.600 -0.031 0.000 1.012 125 E CA -0.048 56.262 56.400 -0.150 0.000 0.901 125 E CB 0.560 30.155 29.700 -0.174 0.000 0.967 125 E HN 0.447 nan 8.360 nan 0.000 0.435 126 L N 3.075 124.277 121.223 -0.035 0.000 2.322 126 L HA 0.469 4.808 4.340 -0.001 0.000 0.279 126 L C 0.161 177.082 176.870 0.086 0.000 1.036 126 L CA -1.032 53.858 54.840 0.084 0.000 0.807 126 L CB 1.627 43.784 42.059 0.164 0.000 1.226 126 L HN 0.591 nan 8.230 nan 0.000 0.433 127 A N 2.118 124.995 122.820 0.095 0.000 2.488 127 A HA 0.476 4.796 4.320 -0.001 0.000 0.249 127 A C 0.041 177.700 177.584 0.125 0.000 1.083 127 A CA 0.142 52.239 52.037 0.100 0.000 0.768 127 A CB -0.099 18.962 19.000 0.102 0.000 1.017 127 A HN 0.698 nan 8.150 nan 0.000 0.496 128 T N 2.099 116.731 114.554 0.130 0.000 2.863 128 T HA 0.645 4.994 4.350 -0.001 0.000 0.285 128 T C -0.292 174.464 174.700 0.094 0.000 1.009 128 T CA -0.276 61.906 62.100 0.135 0.000 0.989 128 T CB 1.630 70.668 68.868 0.284 0.000 1.004 128 T HN 0.614 nan 8.240 nan 0.000 0.455 129 T N 1.915 116.485 114.554 0.027 0.000 2.848 129 T HA 0.440 4.789 4.350 -0.001 0.000 0.285 129 T C -0.156 174.517 174.700 -0.044 0.000 0.995 129 T CA -0.563 61.525 62.100 -0.020 0.000 0.970 129 T CB 1.345 70.156 68.868 -0.096 0.000 0.976 129 T HN 0.377 nan 8.240 nan 0.000 0.441 130 V N 4.357 124.262 119.914 -0.015 0.000 2.427 130 V HA 0.119 4.239 4.120 -0.001 0.000 0.268 130 V C 1.485 177.529 176.094 -0.082 0.000 1.046 130 V CA -0.011 62.267 62.300 -0.038 0.000 0.970 130 V CB 0.678 32.506 31.823 0.008 0.000 1.001 130 V HN 0.885 nan 8.190 nan 0.000 0.476 131 V N 1.247 121.088 119.914 -0.121 0.000 3.565 131 V HA 0.413 4.533 4.120 -0.001 0.000 0.260 131 V C 0.603 176.633 176.094 -0.107 0.000 1.231 131 V CA 0.526 62.748 62.300 -0.130 0.000 1.100 131 V CB 0.098 31.815 31.823 -0.176 0.000 0.807 131 V HN 0.756 nan 8.190 nan 0.000 0.454 132 N N 0.977 119.615 118.700 -0.104 0.000 2.599 132 N HA 0.229 4.968 4.740 -0.001 0.000 0.283 132 N C -2.085 173.376 175.510 -0.081 0.000 1.160 132 N CA -0.109 52.888 53.050 -0.088 0.000 0.869 132 N CB 1.634 40.063 38.487 -0.096 0.000 1.448 132 N HN 0.212 nan 8.380 nan 0.000 0.535 133 D N 2.082 122.448 120.400 -0.058 0.000 2.479 133 D HA 0.136 4.776 4.640 -0.001 0.000 0.218 133 D C -0.405 175.872 176.300 -0.039 0.000 1.131 133 D CA -0.100 53.874 54.000 -0.044 0.000 0.916 133 D CB -0.235 40.551 40.800 -0.022 0.000 1.022 133 D HN 0.522 nan 8.370 nan 0.000 0.515 134 N N 3.136 121.807 118.700 -0.049 0.000 2.807 134 N HA 0.035 4.775 4.740 -0.001 0.000 0.259 134 N C 1.042 176.534 175.510 -0.030 0.000 1.149 134 N CA -0.301 52.724 53.050 -0.042 0.000 1.042 134 N CB 0.338 38.794 38.487 -0.052 0.000 1.367 134 N HN 0.138 nan 8.380 nan 0.000 0.516 135 K N 1.176 121.565 120.400 -0.018 0.000 2.097 135 K HA -0.173 4.146 4.320 -0.001 0.000 0.206 135 K C 1.911 178.508 176.600 -0.006 0.000 1.049 135 K CA 0.835 57.118 56.287 -0.007 0.000 0.933 135 K CB 0.082 32.583 32.500 0.001 0.000 0.717 135 K HN 0.353 nan 8.250 nan 0.000 0.442 136 K N 1.160 121.554 120.400 -0.010 0.000 2.057 136 K HA -0.104 4.215 4.320 -0.001 0.000 0.207 136 K C 1.786 178.379 176.600 -0.012 0.000 1.049 136 K CA 1.620 57.902 56.287 -0.008 0.000 0.931 136 K CB -0.051 32.443 32.500 -0.010 0.000 0.714 136 K HN 0.144 nan 8.250 nan 0.000 0.440 137 A N 0.915 123.722 122.820 -0.022 0.000 2.218 137 A HA -0.033 4.287 4.320 -0.001 0.000 0.209 137 A C 0.230 177.793 177.584 -0.036 0.000 1.168 137 A CA 0.844 52.864 52.037 -0.028 0.000 0.804 137 A CB -0.130 18.849 19.000 -0.036 0.000 0.834 137 A HN 0.557 nan 8.150 nan 0.000 0.482 138 D N 0.237 120.618 120.400 -0.032 0.000 2.689 138 D HA -0.133 4.507 4.640 -0.001 0.000 0.237 138 D C 0.251 176.514 176.300 -0.062 0.000 1.148 138 D CA 1.364 55.340 54.000 -0.039 0.000 0.656 138 D CB -1.434 39.338 40.800 -0.047 0.000 1.050 138 D HN 0.695 nan 8.370 nan 0.000 0.426 139 T N -1.955 112.559 114.554 -0.065 0.000 2.916 139 T HA 0.749 5.099 4.350 -0.001 0.000 0.292 139 T C -0.210 174.422 174.700 -0.113 0.000 1.064 139 T CA -1.078 60.965 62.100 -0.096 0.000 1.011 139 T CB 2.405 71.218 68.868 -0.092 0.000 1.152 139 T HN 0.295 nan 8.240 nan 0.000 0.510 140 R N 0.991 121.387 120.500 -0.174 0.000 2.510 140 R HA 0.469 4.809 4.340 -0.001 0.000 0.294 140 R C -1.229 174.929 176.300 -0.236 0.000 1.056 140 R CA -0.420 55.569 56.100 -0.184 0.000 0.918 140 R CB 1.673 31.855 30.300 -0.198 0.000 1.187 140 R HN 0.838 nan 8.270 nan 0.000 0.437 141 T N 6.196 120.634 114.554 -0.194 0.000 2.771 141 T HA 0.391 4.740 4.350 -0.001 0.000 0.291 141 T C 0.250 174.812 174.700 -0.230 0.000 0.954 141 T CA -0.372 61.595 62.100 -0.222 0.000 1.045 141 T CB 0.297 69.055 68.868 -0.184 0.000 0.917 141 T HN 0.542 nan 8.240 nan 0.000 0.484 142 I N 0.523 120.918 120.570 -0.293 0.000 2.646 142 I HA 0.696 4.865 4.170 -0.001 0.000 0.299 142 I C -0.870 175.065 176.117 -0.304 0.000 1.036 142 I CA -1.228 59.914 61.300 -0.264 0.000 1.074 142 I CB 2.105 39.937 38.000 -0.280 0.000 1.258 142 I HN 0.193 nan 8.210 nan 0.000 0.430 143 N N 3.834 122.386 118.700 -0.246 0.000 2.424 143 N HA 0.474 5.214 4.740 -0.001 0.000 0.271 143 N C -0.945 174.519 175.510 -0.077 0.000 0.985 143 N CA -0.404 52.512 53.050 -0.223 0.000 0.921 143 N CB 2.262 40.493 38.487 -0.427 0.000 1.149 143 N HN 0.460 nan 8.380 nan 0.000 0.492 144 V N 1.555 121.439 119.914 -0.051 0.000 2.383 144 V HA 0.487 4.607 4.120 -0.001 0.000 0.275 144 V C 0.541 176.739 176.094 0.174 0.000 1.036 144 V CA -1.225 61.067 62.300 -0.013 0.000 0.889 144 V CB 1.001 32.681 31.823 -0.238 0.000 0.985 144 V HN 0.733 nan 8.190 nan 0.000 0.459 145 A N 5.794 128.724 122.820 0.184 0.000 2.522 145 A HA 0.522 4.841 4.320 -0.001 0.000 0.256 145 A C 0.126 177.698 177.584 -0.019 0.000 1.086 145 A CA 0.225 52.283 52.037 0.035 0.000 0.763 145 A CB -0.043 18.983 19.000 0.043 0.000 1.024 145 A HN 1.368 nan 8.150 nan 0.000 0.502 146 V N 0.346 120.144 119.914 -0.193 0.000 3.156 146 V HA 0.859 4.978 4.120 -0.001 0.000 0.311 146 V C -0.524 175.147 176.094 -0.705 0.000 1.208 146 V CA -0.943 61.099 62.300 -0.431 0.000 1.063 146 V CB 1.681 33.359 31.823 -0.242 0.000 1.098 146 V HN 0.851 nan 8.190 nan 0.000 0.452 147 E N 0.494 119.912 120.200 -1.304 0.000 2.343 147 E HA 0.547 4.896 4.350 -0.001 0.000 0.270 147 E C -2.951 173.194 176.600 -0.759 0.000 0.895 147 E CA -2.317 53.560 56.400 -0.872 0.000 0.767 147 E CB 2.482 31.801 29.700 -0.634 0.000 1.248 147 E HN 0.590 nan 8.360 nan 0.000 0.440 148 P HA -0.034 nan 4.420 nan 0.000 0.264 148 P C 0.585 177.750 177.300 -0.224 0.000 1.183 148 P CA 1.170 63.950 63.100 -0.533 0.000 0.763 148 P CB 0.420 31.778 31.700 -0.569 0.000 0.807 149 G N 1.405 110.149 108.800 -0.094 0.000 2.258 149 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.233 149 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.233 149 G C -0.162 174.855 174.900 0.195 0.000 1.006 149 G CA -0.525 44.601 45.100 0.044 0.000 0.620 149 G HN 0.383 nan 8.290 nan 0.000 0.511 150 Y N 1.608 121.907 120.300 -0.003 0.000 2.717 150 Y HA 0.323 4.872 4.550 -0.001 0.000 0.330 150 Y C 1.796 177.822 175.900 0.210 0.000 1.217 150 Y CA 0.540 58.698 58.100 0.096 0.000 1.506 150 Y CB 0.729 39.277 38.460 0.147 0.000 1.268 150 Y HN 0.213 nan 8.280 nan 0.000 0.561 151 K N 0.965 121.521 120.400 0.261 0.000 2.367 151 K HA 0.159 4.478 4.320 -0.001 0.000 0.195 151 K C -0.052 176.551 176.600 0.005 0.000 1.060 151 K CA 0.576 56.996 56.287 0.222 0.000 1.022 151 K CB 0.467 33.034 32.500 0.112 0.000 0.894 151 K HN 0.645 nan 8.250 nan 0.000 0.540 152 S N -0.279 115.290 115.700 -0.218 0.000 2.611 152 S HA 0.534 5.004 4.470 -0.001 0.000 0.268 152 S C -1.277 173.015 174.600 -0.513 0.000 1.156 152 S CA -1.138 56.680 58.200 -0.635 0.000 0.817 152 S CB 1.294 64.221 63.200 -0.455 0.000 1.122 152 S HN 0.003 nan 8.310 nan 0.000 0.466 153 L N 0.998 121.887 121.223 -0.556 0.000 2.370 153 L HA 0.648 4.987 4.340 -0.001 0.000 0.266 153 L C -0.425 176.388 176.870 -0.095 0.000 1.002 153 L CA -0.780 53.962 54.840 -0.163 0.000 0.818 153 L CB 2.487 44.577 42.059 0.052 0.000 1.325 153 L HN 0.750 nan 8.230 nan 0.000 0.418 154 T N 0.602 115.209 114.554 0.087 0.000 2.806 154 T HA 0.432 4.781 4.350 -0.001 0.000 0.290 154 T C 0.131 174.957 174.700 0.210 0.000 0.966 154 T CA -0.407 61.778 62.100 0.140 0.000 1.060 154 T CB 1.194 70.144 68.868 0.138 0.000 0.927 154 T HN 0.725 nan 8.240 nan 0.000 0.485 155 T N 1.155 115.777 114.554 0.113 0.000 2.885 155 T HA 0.628 4.977 4.350 -0.001 0.000 0.285 155 T C -0.885 173.862 174.700 0.080 0.000 1.019 155 T CA -1.050 61.036 62.100 -0.024 0.000 1.010 155 T CB 1.040 69.801 68.868 -0.180 0.000 1.022 155 T HN 0.446 nan 8.240 nan 0.000 0.466 156 K N 2.447 122.910 120.400 0.106 0.000 2.502 156 K HA 0.629 4.949 4.320 -0.001 0.000 0.254 156 K C -0.683 176.007 176.600 0.150 0.000 0.947 156 K CA -0.932 55.443 56.287 0.147 0.000 0.834 156 K CB 2.148 34.763 32.500 0.192 0.000 1.112 156 K HN 0.701 nan 8.250 nan 0.000 0.427 157 V N -1.040 118.977 119.914 0.172 0.000 3.001 157 V HA 0.515 4.634 4.120 -0.001 0.000 0.314 157 V C -0.907 175.321 176.094 0.223 0.000 1.099 157 V CA -0.817 61.618 62.300 0.224 0.000 0.989 157 V CB 1.957 33.899 31.823 0.199 0.000 1.040 157 V HN 0.917 nan 8.190 nan 0.000 0.434 158 H N 3.546 122.681 119.070 0.108 0.000 2.727 158 H HA 0.659 5.215 4.556 -0.001 0.000 0.330 158 H C -1.705 173.673 175.328 0.083 0.000 0.986 158 H CA -1.029 55.051 56.048 0.053 0.000 1.251 158 H CB 1.658 31.443 29.762 0.039 0.000 1.493 158 H HN 0.625 nan 8.280 nan 0.000 0.515 159 I N 6.529 127.150 120.570 0.085 0.000 2.406 159 I HA 0.250 4.420 4.170 -0.001 0.000 0.290 159 I C -0.496 175.633 176.117 0.021 0.000 0.999 159 I CA -0.767 60.548 61.300 0.025 0.000 1.124 159 I CB 1.421 39.492 38.000 0.118 0.000 1.289 159 I HN 0.321 nan 8.210 nan 0.000 0.441 160 V N 6.767 126.635 119.914 -0.076 0.000 2.623 160 V HA 0.491 4.610 4.120 -0.001 0.000 0.304 160 V C -0.298 175.731 176.094 -0.108 0.000 1.054 160 V CA -0.641 61.612 62.300 -0.078 0.000 0.882 160 V CB 2.715 34.419 31.823 -0.199 0.000 1.002 160 V HN 0.412 nan 8.190 nan 0.000 0.424 161 V N 6.458 126.303 119.914 -0.116 0.000 2.380 161 V HA 0.267 4.386 4.120 -0.001 0.000 0.268 161 V C -1.901 174.127 176.094 -0.111 0.000 1.008 161 V CA -1.162 60.968 62.300 -0.284 0.000 0.823 161 V CB 1.553 32.971 31.823 -0.674 0.000 1.053 161 V HN 0.681 nan 8.190 nan 0.000 0.446 162 P HA -0.134 nan 4.420 nan 0.000 0.218 162 P C 1.373 178.659 177.300 -0.022 0.000 1.148 162 P CA 1.051 64.134 63.100 -0.029 0.000 0.822 162 P CB 0.320 32.012 31.700 -0.014 0.000 0.784 163 Q N -0.579 119.203 119.800 -0.030 0.000 2.364 163 Q HA -0.041 4.298 4.340 -0.001 0.000 0.209 163 Q C 1.638 177.631 176.000 -0.011 0.000 0.977 163 Q CA 0.924 56.720 55.803 -0.012 0.000 0.885 163 Q CB -0.689 28.049 28.738 -0.001 0.000 0.941 163 Q HN 0.459 nan 8.270 nan 0.000 0.464 164 I N -5.150 115.407 120.570 -0.021 0.000 3.817 164 I HA 0.405 4.574 4.170 -0.001 0.000 0.325 164 I C -0.166 175.977 176.117 0.044 0.000 1.550 164 I CA -0.508 60.797 61.300 0.008 0.000 1.100 164 I CB 0.298 38.293 38.000 -0.007 0.000 1.216 164 I HN -0.085 nan 8.210 nan 0.000 0.481 165 N N 2.091 120.804 118.700 0.023 0.000 2.727 165 N HA -0.318 4.421 4.740 -0.001 0.000 0.249 165 N C -0.897 174.630 175.510 0.028 0.000 1.048 165 N CA 0.801 53.858 53.050 0.012 0.000 0.714 165 N CB -1.593 36.896 38.487 0.004 0.000 0.959 165 N HN 0.812 nan 8.380 nan 0.000 0.544 166 Y N 0.848 121.090 120.300 -0.096 0.000 2.331 166 Y HA 0.594 5.143 4.550 -0.001 0.000 0.338 166 Y C -0.315 175.502 175.900 -0.138 0.000 0.992 166 Y CA -0.966 57.081 58.100 -0.088 0.000 1.121 166 Y CB 0.997 39.409 38.460 -0.080 0.000 1.184 166 Y HN 0.233 nan 8.280 nan 0.000 0.469 167 N N 5.110 123.492 118.700 -0.529 0.000 2.599 167 N HA 0.208 4.947 4.740 -0.001 0.000 0.283 167 N C -2.147 172.948 175.510 -0.691 0.000 1.160 167 N CA -0.381 52.447 53.050 -0.370 0.000 0.869 167 N CB 0.490 38.855 38.487 -0.205 0.000 1.448 167 N HN 0.792 nan 8.380 nan 0.000 0.535 168 H N 1.549 120.452 119.070 -0.279 0.000 2.961 168 H HA 0.465 5.021 4.556 -0.001 0.000 0.371 168 H C -0.384 174.743 175.328 -0.335 0.000 1.190 168 H CA -0.402 55.378 56.048 -0.447 0.000 1.138 168 H CB 2.146 31.452 29.762 -0.760 0.000 1.816 168 H HN 0.319 nan 8.280 nan 0.000 0.551 169 R N 1.714 122.001 120.500 -0.355 0.000 2.514 169 R HA 0.458 4.797 4.340 -0.001 0.000 0.301 169 R C -1.233 174.795 176.300 -0.452 0.000 0.962 169 R CA -0.679 55.258 56.100 -0.270 0.000 0.882 169 R CB 1.457 31.632 30.300 -0.208 0.000 1.143 169 R HN 0.411 nan 8.270 nan 0.000 0.452 170 Y N -0.372 119.960 120.300 0.053 0.000 2.524 170 Y HA 0.323 4.872 4.550 -0.001 0.000 0.347 170 Y C 0.100 176.020 175.900 0.033 0.000 1.005 170 Y CA -0.787 57.332 58.100 0.032 0.000 1.025 170 Y CB 2.568 41.042 38.460 0.024 0.000 1.275 170 Y HN 0.394 nan 8.280 nan 0.000 0.460 171 T N 2.242 116.917 114.554 0.201 0.000 2.794 171 T HA 0.607 4.957 4.350 -0.001 0.000 0.280 171 T C -0.189 174.594 174.700 0.138 0.000 0.987 171 T CA -0.674 61.505 62.100 0.131 0.000 0.993 171 T CB 0.853 69.762 68.868 0.068 0.000 0.939 171 T HN 0.732 nan 8.240 nan 0.000 0.449 172 T N -0.393 114.238 114.554 0.129 0.000 2.901 172 T HA 0.467 4.817 4.350 -0.001 0.000 0.293 172 T C -1.142 173.654 174.700 0.160 0.000 1.084 172 T CA -0.910 61.270 62.100 0.134 0.000 1.008 172 T CB 1.764 70.708 68.868 0.128 0.000 1.170 172 T HN 0.632 nan 8.240 nan 0.000 0.509 173 H N 1.425 120.530 119.070 0.059 0.000 2.551 173 H HA 0.464 5.020 4.556 -0.000 0.000 0.321 173 H C -1.379 173.973 175.328 0.040 0.000 1.028 173 H CA -0.708 55.360 56.048 0.033 0.000 1.215 173 H CB 1.218 30.987 29.762 0.011 0.000 1.414 173 H HN 0.621 nan 8.280 nan 0.000 0.480 174 L N 5.437 126.454 121.223 -0.343 0.000 2.255 174 L HA 0.199 4.538 4.340 -0.001 0.000 0.289 174 L C -0.386 176.111 176.870 -0.622 0.000 1.046 174 L CA -0.566 54.108 54.840 -0.276 0.000 0.816 174 L CB 0.575 42.553 42.059 -0.135 0.000 1.197 174 L HN 0.626 nan 8.230 nan 0.000 0.427 175 E N 4.859 124.862 120.200 -0.329 0.000 2.081 175 E HA 0.300 4.650 4.350 -0.001 0.000 0.276 175 E C -1.151 175.388 176.600 -0.103 0.000 0.950 175 E CA -0.481 55.758 56.400 -0.268 0.000 0.776 175 E CB 0.530 30.257 29.700 0.045 0.000 1.094 175 E HN 0.296 nan 8.360 nan 0.000 0.402 176 F N 2.556 122.499 119.950 -0.011 0.000 2.518 176 F HA 0.108 4.635 4.527 -0.001 0.000 0.359 176 F C 1.881 177.726 175.800 0.075 0.000 1.118 176 F CA -0.091 57.925 58.000 0.028 0.000 1.287 176 F CB 0.654 39.623 39.000 -0.051 0.000 1.132 176 F HN 0.675 nan 8.300 nan 0.000 0.587 177 E N 1.602 121.987 120.200 0.309 0.000 2.153 177 E HA -0.165 4.184 4.350 -0.001 0.000 0.194 177 E C 0.022 176.715 176.600 0.155 0.000 0.988 177 E CA 1.044 57.558 56.400 0.191 0.000 0.811 177 E CB 0.221 30.020 29.700 0.165 0.000 0.746 177 E HN 0.684 nan 8.360 nan 0.000 0.466 178 K N -1.252 119.247 120.400 0.165 0.000 2.482 178 K HA 0.634 4.954 4.320 -0.001 0.000 0.257 178 K C -0.996 175.681 176.600 0.129 0.000 0.969 178 K CA -0.675 55.682 56.287 0.116 0.000 0.842 178 K CB 1.542 34.085 32.500 0.072 0.000 1.359 178 K HN -0.043 nan 8.250 nan 0.000 0.441 179 A N 2.077 124.958 122.820 0.101 0.000 2.507 179 A HA 0.200 4.519 4.320 -0.001 0.000 0.235 179 A C 0.468 178.049 177.584 -0.006 0.000 1.070 179 A CA -0.486 51.610 52.037 0.098 0.000 0.768 179 A CB -0.235 18.808 19.000 0.071 0.000 1.011 179 A HN 0.618 nan 8.150 nan 0.000 0.502 180 I N 3.418 123.947 120.570 -0.069 0.000 2.828 180 I HA 0.029 4.199 4.170 -0.001 0.000 0.292 180 I C -1.688 174.333 176.117 -0.161 0.000 1.206 180 I CA -0.909 60.266 61.300 -0.209 0.000 1.420 180 I CB -0.328 37.496 38.000 -0.293 0.000 1.368 180 I HN 0.451 nan 8.210 nan 0.000 0.556 181 P HA 0.067 nan 4.420 nan 0.000 0.277 181 P C -0.081 177.163 177.300 -0.092 0.000 1.240 181 P CA -0.403 62.656 63.100 -0.068 0.000 0.798 181 P CB 0.716 32.411 31.700 -0.010 0.000 0.979 182 T N 2.006 116.520 114.554 -0.066 0.000 2.916 182 T HA 0.318 4.668 4.350 -0.001 0.000 0.303 182 T C 0.036 174.820 174.700 0.141 0.000 1.025 182 T CA 0.058 62.171 62.100 0.021 0.000 1.142 182 T CB -0.602 68.272 68.868 0.010 0.000 0.947 182 T HN 0.169 nan 8.240 nan 0.000 0.544 183 L N 3.063 124.462 121.223 0.293 0.000 2.256 183 L HA 0.961 5.301 4.340 -0.001 0.000 0.261 183 L C 0.008 176.917 176.870 0.065 0.000 1.022 183 L CA -1.242 53.684 54.840 0.142 0.000 0.828 183 L CB 1.861 43.984 42.059 0.106 0.000 1.374 183 L HN 0.807 nan 8.230 nan 0.000 0.436 184 A N 0.000 122.823 122.820 0.005 0.000 2.254 184 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 184 A CA 0.000 52.028 52.037 -0.016 0.000 0.836 184 A CB 0.000 19.004 19.000 0.006 0.000 0.831 184 A HN 0.000 nan 8.150 nan 0.000 0.486