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 2o1a_1_A DATA FIRST_RESID 17 DATA SEQUENCE QATSQPINFQ VQKDGSSEKS HXDDYXQHPG KVIKQNNKYY FQTVLNNASF DATA SEQUENCE WKEYKFYNAN NQELATTVVN DNKKADTRTI NVAVEPGYKS LTTKVHIVVP DATA SEQUENCE QINYNHRYTT HLEFEKAIPT LA 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 17 Q HA 0.000 nan 4.340 nan 0.000 0.214 17 Q C 0.000 175.971 176.000 -0.048 0.000 1.003 17 Q CA 0.000 55.780 55.803 -0.038 0.000 1.022 17 Q CB 0.000 28.717 28.738 -0.036 0.000 1.108 18 A N 1.491 124.281 122.820 -0.050 0.000 2.498 18 A HA 0.937 5.259 4.320 0.003 0.000 0.298 18 A C -1.169 176.381 177.584 -0.057 0.000 1.075 18 A CA -0.348 51.653 52.037 -0.060 0.000 0.714 18 A CB 2.283 21.249 19.000 -0.056 0.000 1.299 18 A HN 0.508 nan 8.150 nan 0.000 0.407 19 T N 1.364 115.877 114.554 -0.069 0.000 2.893 19 T HA 0.753 5.105 4.350 0.003 0.000 0.293 19 T C -0.385 174.287 174.700 -0.046 0.000 1.027 19 T CA -0.204 61.865 62.100 -0.052 0.000 0.988 19 T CB 1.546 70.383 68.868 -0.052 0.000 1.043 19 T HN 1.383 nan 8.240 nan 0.000 0.461 20 S N 2.250 117.934 115.700 -0.025 0.000 2.588 20 S HA 0.798 5.270 4.470 0.003 0.000 0.275 20 S C -1.468 173.134 174.600 0.004 0.000 1.130 20 S CA -0.882 57.310 58.200 -0.012 0.000 0.855 20 S CB 2.546 65.735 63.200 -0.020 0.000 1.116 20 S HN 0.739 nan 8.310 nan 0.000 0.472 21 Q N 0.706 120.517 119.800 0.019 0.000 2.377 21 Q HA 0.548 4.889 4.340 0.003 0.000 0.279 21 Q C -2.982 173.046 176.000 0.047 0.000 1.049 21 Q CA -2.354 53.467 55.803 0.029 0.000 0.825 21 Q CB 2.594 31.352 28.738 0.034 0.000 1.401 21 Q HN 0.542 nan 8.270 nan 0.000 0.404 22 P HA 0.171 nan 4.420 nan 0.000 0.272 22 P C -0.975 176.398 177.300 0.122 0.000 1.223 22 P CA 0.105 63.259 63.100 0.090 0.000 0.784 22 P CB 0.870 32.620 31.700 0.082 0.000 0.923 23 I N 1.541 122.232 120.570 0.201 0.000 2.571 23 I HA 0.251 4.423 4.170 0.003 0.000 0.289 23 I C -0.438 175.913 176.117 0.389 0.000 1.115 23 I CA -0.912 60.531 61.300 0.238 0.000 1.045 23 I CB 1.566 39.666 38.000 0.166 0.000 1.238 23 I HN 0.254 nan 8.210 nan 0.000 0.424 24 N N 6.671 125.558 118.700 0.311 0.000 2.482 24 N HA 0.604 5.345 4.740 0.003 0.000 0.260 24 N C -1.238 174.565 175.510 0.488 0.000 1.236 24 N CA 0.111 53.355 53.050 0.323 0.000 0.938 24 N CB 0.766 39.355 38.487 0.169 0.000 1.128 24 N HN 0.412 nan 8.380 nan 0.000 0.448 25 F N -1.695 118.431 119.950 0.294 0.000 2.741 25 F HA 0.445 4.974 4.527 0.004 0.000 0.313 25 F C -1.537 174.404 175.800 0.235 0.000 1.153 25 F CA -1.111 57.025 58.000 0.228 0.000 0.931 25 F CB 1.577 40.693 39.000 0.193 0.000 1.335 25 F HN 0.318 nan 8.300 nan 0.000 0.460 26 Q N 2.094 122.038 119.800 0.239 0.000 2.271 26 Q HA 0.612 4.954 4.340 0.003 0.000 0.268 26 Q C -2.052 174.047 176.000 0.164 0.000 1.021 26 Q CA -0.940 54.934 55.803 0.117 0.000 0.802 26 Q CB 2.861 31.596 28.738 -0.004 0.000 1.282 26 Q HN 0.811 nan 8.270 nan 0.000 0.431 27 V N 4.011 124.047 119.914 0.203 0.000 2.508 27 V HA 0.199 4.320 4.120 0.003 0.000 0.281 27 V C -0.066 175.977 176.094 -0.084 0.000 1.041 27 V CA 0.097 62.438 62.300 0.069 0.000 1.016 27 V CB 1.129 33.029 31.823 0.129 0.000 0.984 27 V HN 0.785 nan 8.190 nan 0.000 0.478 28 Q N 3.090 122.712 119.800 -0.297 0.000 2.399 28 Q HA 0.508 4.850 4.340 0.003 0.000 0.276 28 Q C -0.737 175.085 176.000 -0.297 0.000 1.098 28 Q CA -1.040 54.542 55.803 -0.368 0.000 0.827 28 Q CB 2.628 31.031 28.738 -0.557 0.000 1.386 28 Q HN 0.596 nan 8.270 nan 0.000 0.443 29 K N 1.050 121.433 120.400 -0.028 0.000 2.295 29 K HA 0.042 4.364 4.320 0.003 0.000 0.270 29 K C -0.572 176.190 176.600 0.270 0.000 1.011 29 K CA -0.284 56.082 56.287 0.131 0.000 0.953 29 K CB 0.356 32.940 32.500 0.140 0.000 0.956 29 K HN 0.502 nan 8.250 nan 0.000 0.477 30 D N 0.500 121.039 120.400 0.232 0.000 2.487 30 D HA 0.049 4.691 4.640 0.003 0.000 0.243 30 D C 0.959 177.333 176.300 0.124 0.000 1.154 30 D CA 1.785 55.900 54.000 0.191 0.000 0.876 30 D CB 0.256 41.126 40.800 0.116 0.000 1.161 30 D HN 0.673 nan 8.370 nan 0.000 0.478 31 G N 2.223 111.056 108.800 0.055 0.000 2.159 31 G HA2 -0.193 3.769 3.960 0.003 0.000 0.256 31 G HA3 -0.193 3.769 3.960 0.003 0.000 0.256 31 G C 0.282 175.208 174.900 0.043 0.000 0.977 31 G CA 0.670 45.780 45.100 0.016 0.000 0.652 31 G HN 1.325 nan 8.290 nan 0.000 0.531 32 S N -2.064 113.705 115.700 0.116 0.000 2.672 32 S HA 0.734 5.206 4.470 0.003 0.000 0.271 32 S C 0.818 175.544 174.600 0.210 0.000 1.171 32 S CA 0.766 59.036 58.200 0.117 0.000 0.817 32 S CB 1.039 64.293 63.200 0.089 0.000 1.150 32 S HN 1.524 nan 8.310 nan 0.000 0.478 33 S N -0.781 115.004 115.700 0.142 0.000 2.577 33 S HA 0.209 4.681 4.470 0.003 0.000 0.219 33 S C 0.356 174.996 174.600 0.067 0.000 0.962 33 S CA -0.092 58.193 58.200 0.142 0.000 0.921 33 S CB -0.572 62.686 63.200 0.096 0.000 0.789 33 S HN 0.817 nan 8.310 nan 0.000 0.497 34 E N 2.645 122.882 120.200 0.061 0.000 2.384 34 E HA 0.068 4.420 4.350 0.003 0.000 0.266 34 E C 0.038 176.636 176.600 -0.002 0.000 1.012 34 E CA -0.443 55.974 56.400 0.028 0.000 0.901 34 E CB 0.531 30.256 29.700 0.042 0.000 0.967 34 E HN 0.275 nan 8.360 nan 0.000 0.435 35 K N 2.720 123.103 120.400 -0.030 0.000 2.489 35 K HA -0.052 4.270 4.320 0.003 0.000 0.278 35 K C -0.520 176.053 176.600 -0.044 0.000 1.000 35 K CA 0.145 56.398 56.287 -0.056 0.000 1.012 35 K CB 0.741 33.191 32.500 -0.083 0.000 0.903 35 K HN 0.424 nan 8.250 nan 0.000 0.485 36 S N 3.009 118.689 115.700 -0.032 0.000 2.578 36 S HA 0.177 4.649 4.470 0.003 0.000 0.283 36 S C -0.008 174.599 174.600 0.011 0.000 1.195 36 S CA -0.743 57.474 58.200 0.029 0.000 1.050 36 S CB 0.479 63.683 63.200 0.006 0.000 1.012 36 S HN 0.600 nan 8.310 nan 0.000 0.511 40 D N -0.211 120.305 120.400 0.193 0.000 2.310 40 D HA 0.001 4.643 4.640 0.003 0.000 0.212 40 D C 0.323 176.696 176.300 0.122 0.000 0.965 40 D CA 0.805 54.868 54.000 0.104 0.000 0.879 40 D CB 0.033 40.821 40.800 -0.020 0.000 0.921 40 D HN 0.387 nan 8.370 nan 0.000 0.510 44 H N 0.125 119.227 119.070 0.053 0.000 2.768 44 H HA 0.520 5.078 4.556 0.003 0.000 0.371 44 H C -2.127 173.222 175.328 0.035 0.000 1.151 44 H CA -1.216 54.832 56.048 -0.001 0.000 1.165 44 H CB 1.137 30.771 29.762 -0.213 0.000 1.722 44 H HN 0.392 nan 8.280 nan 0.000 0.543 45 P HA 0.269 nan 4.420 nan 0.000 0.275 45 P C 0.493 177.989 177.300 0.327 0.000 1.266 45 P CA -0.560 62.699 63.100 0.264 0.000 0.793 45 P CB 0.788 32.616 31.700 0.213 0.000 1.074 46 G N -0.094 109.046 108.800 0.568 0.000 2.509 46 G HA2 0.453 4.415 3.960 0.003 0.000 0.269 46 G HA3 0.453 4.415 3.960 0.003 0.000 0.269 46 G C -0.888 174.111 174.900 0.165 0.000 1.416 46 G CA -0.444 44.830 45.100 0.291 0.000 1.052 46 G HN 0.701 nan 8.290 nan 0.000 0.542 47 K N -1.253 119.147 120.400 0.000 0.000 2.498 47 K HA 0.494 4.815 4.320 0.003 0.000 0.254 47 K C -0.865 175.772 176.600 0.061 0.000 0.933 47 K CA -0.765 55.537 56.287 0.026 0.000 0.806 47 K CB 2.230 34.699 32.500 -0.052 0.000 1.301 47 K HN 0.472 nan 8.250 nan 0.000 0.432 48 V N 1.874 121.837 119.914 0.082 0.000 2.427 48 V HA 0.638 4.760 4.120 0.003 0.000 0.286 48 V C -0.306 175.819 176.094 0.053 0.000 1.034 48 V CA -0.631 61.719 62.300 0.084 0.000 0.893 48 V CB 0.880 32.736 31.823 0.056 0.000 0.982 48 V HN 0.647 nan 8.190 nan 0.000 0.452 49 I N 3.787 124.399 120.570 0.069 0.000 2.545 49 I HA 0.550 4.722 4.170 0.003 0.000 0.292 49 I C -0.266 175.831 176.117 -0.034 0.000 1.040 49 I CA -0.665 60.651 61.300 0.026 0.000 1.068 49 I CB 2.207 40.227 38.000 0.033 0.000 1.251 49 I HN 0.704 nan 8.210 nan 0.000 0.424 50 K N 6.846 127.133 120.400 -0.188 0.000 2.307 50 K HA 0.528 4.849 4.320 0.003 0.000 0.263 50 K C -1.321 175.155 176.600 -0.207 0.000 0.973 50 K CA -0.507 55.511 56.287 -0.447 0.000 0.846 50 K CB 1.212 33.264 32.500 -0.746 0.000 1.100 50 K HN 0.675 nan 8.250 nan 0.000 0.438 51 Q N 3.070 122.807 119.800 -0.105 0.000 2.359 51 Q HA 0.290 4.632 4.340 0.003 0.000 0.274 51 Q C 0.081 176.069 176.000 -0.020 0.000 1.074 51 Q CA -1.094 54.692 55.803 -0.028 0.000 0.810 51 Q CB 1.261 30.009 28.738 0.016 0.000 1.342 51 Q HN 0.459 nan 8.270 nan 0.000 0.427 52 N N 1.950 120.630 118.700 -0.033 0.000 1.524 52 N HA -0.348 4.394 4.740 0.003 0.000 0.117 52 N C 0.274 175.729 175.510 -0.091 0.000 0.436 52 N CA 2.539 55.557 53.050 -0.053 0.000 0.787 52 N CB -0.352 38.117 38.487 -0.029 0.000 0.665 52 N HN 0.860 nan 8.380 nan 0.000 1.384 53 N N 0.115 118.769 118.700 -0.076 0.000 2.299 53 N HA 0.112 4.854 4.740 0.003 0.000 0.246 53 N C -1.130 174.329 175.510 -0.085 0.000 1.254 53 N CA -0.002 53.001 53.050 -0.079 0.000 0.879 53 N CB 0.541 39.014 38.487 -0.023 0.000 1.214 53 N HN 0.226 nan 8.380 nan 0.000 0.510 54 K N 0.255 120.562 120.400 -0.155 0.000 2.328 54 K HA 0.334 4.656 4.320 0.003 0.000 0.246 54 K C -1.552 174.779 176.600 -0.449 0.000 0.955 54 K CA -0.545 55.616 56.287 -0.209 0.000 0.817 54 K CB 1.872 34.256 32.500 -0.192 0.000 1.208 54 K HN -0.014 nan 8.250 nan 0.000 0.432 55 Y N 0.751 120.725 120.300 -0.544 0.000 2.409 55 Y HA 0.410 4.961 4.550 0.001 0.000 0.339 55 Y C -0.720 174.710 175.900 -0.784 0.000 1.033 55 Y CA -0.587 57.228 58.100 -0.476 0.000 1.094 55 Y CB 1.372 39.636 38.460 -0.327 0.000 1.210 55 Y HN 0.419 nan 8.280 nan 0.000 0.456 56 Y N 1.768 122.101 120.300 0.055 0.000 2.524 56 Y HA 0.385 4.937 4.550 0.003 0.000 0.347 56 Y C -1.166 174.768 175.900 0.057 0.000 1.005 56 Y CA -1.465 56.650 58.100 0.024 0.000 1.025 56 Y CB 1.592 40.026 38.460 -0.043 0.000 1.275 56 Y HN 0.486 nan 8.280 nan 0.000 0.460 57 F N 3.498 123.473 119.950 0.041 0.000 2.385 57 F HA 0.443 4.971 4.527 0.002 0.000 0.360 57 F C -0.371 175.383 175.800 -0.077 0.000 1.122 57 F CA -0.681 57.289 58.000 -0.050 0.000 1.090 57 F CB 0.799 39.773 39.000 -0.042 0.000 1.150 57 F HN 0.520 nan 8.300 nan 0.000 0.472 58 Q N 5.011 124.483 119.800 -0.547 0.000 2.271 58 Q HA 0.491 4.833 4.340 0.003 0.000 0.258 58 Q C -1.143 174.360 176.000 -0.828 0.000 0.936 58 Q CA -0.426 55.047 55.803 -0.552 0.000 0.909 58 Q CB 1.563 30.123 28.738 -0.296 0.000 1.253 58 Q HN 0.812 nan 8.270 nan 0.000 0.440 59 T N 2.029 116.146 114.554 -0.728 0.000 2.900 59 T HA 0.538 4.890 4.350 0.003 0.000 0.303 59 T C -1.619 172.848 174.700 -0.389 0.000 1.142 59 T CA -0.491 61.221 62.100 -0.647 0.000 1.007 59 T CB 1.504 69.858 68.868 -0.858 0.000 1.156 59 T HN 0.358 nan 8.240 nan 0.000 0.490 60 V N 5.257 125.020 119.914 -0.252 0.000 2.384 60 V HA 0.484 4.605 4.120 0.003 0.000 0.287 60 V C -0.085 175.897 176.094 -0.187 0.000 1.020 60 V CA -0.835 61.340 62.300 -0.208 0.000 0.850 60 V CB 1.328 33.074 31.823 -0.127 0.000 0.987 60 V HN 0.735 nan 8.190 nan 0.000 0.436 61 L N 5.004 126.034 121.223 -0.321 0.000 2.281 61 L HA 0.441 4.782 4.340 0.003 0.000 0.285 61 L C 0.334 177.116 176.870 -0.145 0.000 1.074 61 L CA -0.348 54.251 54.840 -0.403 0.000 0.817 61 L CB 0.447 41.840 42.059 -1.109 0.000 1.168 61 L HN 0.587 nan 8.230 nan 0.000 0.434 62 N N 3.595 122.362 118.700 0.110 0.000 2.503 62 N HA 0.077 4.819 4.740 0.003 0.000 0.267 62 N C 0.184 175.800 175.510 0.178 0.000 1.214 62 N CA -0.150 52.962 53.050 0.103 0.000 0.959 62 N CB 0.589 39.135 38.487 0.098 0.000 1.142 62 N HN 0.531 nan 8.380 nan 0.000 0.455 63 N N -0.107 118.562 118.700 -0.052 0.000 2.714 63 N HA -0.220 4.521 4.740 0.003 0.000 0.253 63 N C 0.573 176.095 175.510 0.020 0.000 1.024 63 N CA 0.659 53.534 53.050 -0.291 0.000 0.726 63 N CB -0.952 37.089 38.487 -0.743 0.000 0.908 63 N HN 0.686 nan 8.380 nan 0.000 0.542 64 A N 0.639 123.490 122.820 0.051 0.000 1.978 64 A HA -0.209 4.113 4.320 0.003 0.000 0.220 64 A C 2.223 179.974 177.584 0.279 0.000 1.170 64 A CA 2.073 54.171 52.037 0.101 0.000 0.636 64 A CB -0.526 18.442 19.000 -0.053 0.000 0.810 64 A HN 0.735 nan 8.150 nan 0.000 0.448 65 S N -0.978 114.840 115.700 0.196 0.000 2.440 65 S HA -0.125 4.347 4.470 0.003 0.000 0.238 65 S C 1.420 176.334 174.600 0.524 0.000 1.010 65 S CA 1.320 59.698 58.200 0.296 0.000 0.972 65 S CB -0.638 62.710 63.200 0.247 0.000 0.774 65 S HN 0.376 nan 8.310 nan 0.000 0.501 66 F N -0.030 120.113 119.950 0.322 0.000 2.615 66 F HA 0.348 4.877 4.527 0.003 0.000 0.297 66 F C 0.357 176.303 175.800 0.243 0.000 1.124 66 F CA -1.704 56.452 58.000 0.259 0.000 1.451 66 F CB -1.075 38.095 39.000 0.282 0.000 1.103 66 F HN 0.218 nan 8.300 nan 0.000 0.569 67 W N 2.270 123.767 121.300 0.328 0.000 2.430 67 W HA 0.283 4.945 4.660 0.003 0.000 0.380 67 W C 1.671 178.317 176.519 0.211 0.000 1.045 67 W CA -0.618 56.889 57.345 0.270 0.000 1.547 67 W CB 0.040 29.683 29.460 0.305 0.000 1.554 67 W HN -0.081 nan 8.180 nan 0.000 0.378 68 K N 1.263 121.815 120.400 0.253 0.000 2.097 68 K HA -0.120 4.201 4.320 0.003 0.000 0.205 68 K C 0.327 177.025 176.600 0.164 0.000 1.050 68 K CA 1.322 57.681 56.287 0.121 0.000 0.938 68 K CB 0.297 32.712 32.500 -0.142 0.000 0.718 68 K HN 0.451 nan 8.250 nan 0.000 0.442 69 E N -1.209 119.133 120.200 0.237 0.000 2.372 69 E HA 0.189 4.541 4.350 0.003 0.000 0.279 69 E C -1.938 174.836 176.600 0.290 0.000 0.946 69 E CA -0.981 55.512 56.400 0.154 0.000 0.769 69 E CB 1.377 31.161 29.700 0.141 0.000 1.230 69 E HN 0.131 nan 8.360 nan 0.000 0.442 70 Y N 0.526 120.966 120.300 0.234 0.000 2.513 70 Y HA 0.673 5.225 4.550 0.002 0.000 0.340 70 Y C -1.312 174.625 175.900 0.062 0.000 1.055 70 Y CA -1.093 57.118 58.100 0.186 0.000 1.020 70 Y CB 1.373 40.066 38.460 0.388 0.000 1.301 70 Y HN 0.111 nan 8.280 nan 0.000 0.453 71 K N 3.521 123.942 120.400 0.036 0.000 2.468 71 K HA 0.522 4.844 4.320 0.003 0.000 0.252 71 K C -2.016 174.345 176.600 -0.397 0.000 0.932 71 K CA -0.678 55.543 56.287 -0.109 0.000 0.794 71 K CB 2.692 35.146 32.500 -0.076 0.000 1.241 71 K HN 0.731 nan 8.250 nan 0.000 0.428 72 F N 1.612 121.427 119.950 -0.226 0.000 2.508 72 F HA 0.514 5.043 4.527 0.003 0.000 0.325 72 F C -0.351 175.152 175.800 -0.495 0.000 1.090 72 F CA -0.648 57.256 58.000 -0.159 0.000 0.945 72 F CB 1.433 40.465 39.000 0.053 0.000 1.156 72 F HN 0.360 nan 8.300 nan 0.000 0.463 73 Y N 0.358 120.817 120.300 0.265 0.000 2.553 73 Y HA 0.340 4.892 4.550 0.003 0.000 0.347 73 Y C -0.124 175.836 175.900 0.101 0.000 1.019 73 Y CA -1.611 56.581 58.100 0.153 0.000 1.032 73 Y CB 1.169 39.676 38.460 0.078 0.000 1.284 73 Y HN 0.611 nan 8.280 nan 0.000 0.466 74 N N 0.524 119.330 118.700 0.176 0.000 2.327 74 N HA 0.262 5.003 4.740 0.003 0.000 0.257 74 N C 0.827 176.291 175.510 -0.076 0.000 1.281 74 N CA 0.055 53.051 53.050 -0.091 0.000 0.942 74 N CB 0.348 38.637 38.487 -0.329 0.000 1.199 74 N HN 0.774 nan 8.380 nan 0.000 0.532 75 A N -0.756 121.943 122.820 -0.202 0.000 2.121 75 A HA -0.109 4.213 4.320 0.003 0.000 0.218 75 A C 1.159 178.694 177.584 -0.081 0.000 1.154 75 A CA 0.933 52.898 52.037 -0.120 0.000 0.679 75 A CB -0.719 18.197 19.000 -0.140 0.000 0.795 75 A HN 0.680 nan 8.150 nan 0.000 0.458 76 N N 0.093 118.750 118.700 -0.073 0.000 2.314 76 N HA 0.026 4.768 4.740 0.003 0.000 0.200 76 N C -0.278 175.227 175.510 -0.008 0.000 1.135 76 N CA 0.456 53.485 53.050 -0.035 0.000 0.835 76 N CB -0.419 38.056 38.487 -0.022 0.000 0.989 76 N HN 0.620 nan 8.380 nan 0.000 0.478 77 N N -0.556 118.149 118.700 0.008 0.000 2.800 77 N HA -0.218 4.524 4.740 0.003 0.000 0.250 77 N C -0.809 174.783 175.510 0.138 0.000 1.078 77 N CA 0.409 53.468 53.050 0.015 0.000 0.804 77 N CB -1.037 37.391 38.487 -0.098 0.000 1.135 77 N HN 0.401 nan 8.380 nan 0.000 0.565 78 Q N 0.959 120.854 119.800 0.158 0.000 2.327 78 Q HA 0.185 4.527 4.340 0.003 0.000 0.254 78 Q C -0.120 176.052 176.000 0.287 0.000 0.952 78 Q CA 0.018 55.936 55.803 0.193 0.000 0.884 78 Q CB 0.734 29.552 28.738 0.133 0.000 1.224 78 Q HN 0.256 nan 8.270 nan 0.000 0.422 79 E N 2.003 122.354 120.200 0.252 0.000 2.384 79 E HA 0.107 4.459 4.350 0.003 0.000 0.266 79 E C -0.760 175.894 176.600 0.090 0.000 1.012 79 E CA 0.107 56.585 56.400 0.130 0.000 0.901 79 E CB 0.547 30.309 29.700 0.103 0.000 0.967 79 E HN 0.318 nan 8.360 nan 0.000 0.435 80 L N 2.238 123.488 121.223 0.044 0.000 2.322 80 L HA 0.443 4.785 4.340 0.003 0.000 0.281 80 L C 0.167 177.102 176.870 0.109 0.000 1.014 80 L CA -1.056 53.856 54.840 0.119 0.000 0.815 80 L CB 1.579 43.751 42.059 0.188 0.000 1.247 80 L HN 0.561 nan 8.230 nan 0.000 0.421 81 A N 2.128 125.014 122.820 0.111 0.000 2.520 81 A HA 0.446 4.768 4.320 0.003 0.000 0.245 81 A C 0.410 178.076 177.584 0.137 0.000 1.072 81 A CA 0.038 52.143 52.037 0.113 0.000 0.761 81 A CB -0.034 19.034 19.000 0.113 0.000 1.004 81 A HN 0.732 nan 8.150 nan 0.000 0.499 82 T N -0.164 114.476 114.554 0.143 0.000 2.885 82 T HA 0.774 5.126 4.350 0.003 0.000 0.285 82 T C -0.297 174.469 174.700 0.110 0.000 1.019 82 T CA -0.534 61.657 62.100 0.151 0.000 1.010 82 T CB 1.652 70.698 68.868 0.298 0.000 1.022 82 T HN 0.565 nan 8.240 nan 0.000 0.466 83 T N 1.658 116.246 114.554 0.056 0.000 2.893 83 T HA 0.512 4.864 4.350 0.003 0.000 0.293 83 T C -0.395 174.296 174.700 -0.015 0.000 1.027 83 T CA -0.671 61.435 62.100 0.011 0.000 0.988 83 T CB 1.665 70.505 68.868 -0.047 0.000 1.043 83 T HN 0.672 nan 8.240 nan 0.000 0.461 84 V N 3.635 123.547 119.914 -0.004 0.000 2.432 84 V HA 0.132 4.253 4.120 0.003 0.000 0.271 84 V C 1.130 177.182 176.094 -0.069 0.000 1.046 84 V CA -0.025 62.258 62.300 -0.027 0.000 0.945 84 V CB 1.067 32.894 31.823 0.006 0.000 0.992 84 V HN 0.865 nan 8.190 nan 0.000 0.471 85 V N 3.991 123.843 119.914 -0.104 0.000 2.575 85 V HA 0.130 4.252 4.120 0.003 0.000 0.242 85 V C 0.657 176.695 176.094 -0.094 0.000 1.045 85 V CA 1.062 63.291 62.300 -0.118 0.000 1.065 85 V CB -0.194 31.537 31.823 -0.153 0.000 0.717 85 V HN 0.968 nan 8.190 nan 0.000 0.467 86 N N -0.669 117.976 118.700 -0.092 0.000 2.446 86 N HA 0.262 5.004 4.740 0.003 0.000 0.272 86 N C -2.163 173.305 175.510 -0.071 0.000 1.127 86 N CA -0.428 52.577 53.050 -0.076 0.000 0.896 86 N CB 2.056 40.494 38.487 -0.081 0.000 1.658 86 N HN -0.043 nan 8.380 nan 0.000 0.483 87 D N 1.235 121.604 120.400 -0.051 0.000 2.425 87 D HA 0.220 4.862 4.640 0.003 0.000 0.240 87 D C -1.102 175.176 176.300 -0.037 0.000 1.080 87 D CA -0.270 53.705 54.000 -0.042 0.000 0.836 87 D CB 1.103 41.891 40.800 -0.019 0.000 1.125 87 D HN 0.393 nan 8.370 nan 0.000 0.525 88 N N 2.696 121.371 118.700 -0.042 0.000 2.621 88 N HA 0.094 4.836 4.740 0.003 0.000 0.237 88 N C 0.617 176.112 175.510 -0.026 0.000 0.997 88 N CA -0.263 52.767 53.050 -0.035 0.000 0.918 88 N CB 0.828 39.289 38.487 -0.042 0.000 1.122 88 N HN 0.195 nan 8.380 nan 0.000 0.510 89 K N 1.820 122.212 120.400 -0.014 0.000 2.155 89 K HA -0.110 4.212 4.320 0.003 0.000 0.203 89 K C 1.622 178.220 176.600 -0.004 0.000 1.052 89 K CA 0.910 57.195 56.287 -0.003 0.000 0.948 89 K CB 0.332 32.836 32.500 0.006 0.000 0.728 89 K HN 0.433 nan 8.250 nan 0.000 0.448 90 K N 1.049 121.444 120.400 -0.008 0.000 2.057 90 K HA -0.115 4.206 4.320 0.003 0.000 0.207 90 K C 1.835 178.427 176.600 -0.013 0.000 1.049 90 K CA 1.524 57.806 56.287 -0.008 0.000 0.931 90 K CB -0.067 32.428 32.500 -0.009 0.000 0.714 90 K HN 0.103 nan 8.250 nan 0.000 0.440 91 A N 0.709 123.516 122.820 -0.022 0.000 2.218 91 A HA 0.007 4.329 4.320 0.003 0.000 0.209 91 A C 0.167 177.727 177.584 -0.040 0.000 1.168 91 A CA 0.752 52.771 52.037 -0.030 0.000 0.804 91 A CB -0.102 18.878 19.000 -0.033 0.000 0.834 91 A HN 0.629 nan 8.150 nan 0.000 0.482 92 D N 0.295 120.673 120.400 -0.036 0.000 2.697 92 D HA -0.127 4.515 4.640 0.003 0.000 0.238 92 D C 0.221 176.485 176.300 -0.061 0.000 1.152 92 D CA 1.334 55.307 54.000 -0.044 0.000 0.666 92 D CB -1.431 39.330 40.800 -0.065 0.000 1.037 92 D HN 0.684 nan 8.370 nan 0.000 0.423 93 T N -1.882 112.635 114.554 -0.062 0.000 2.930 93 T HA 0.764 5.116 4.350 0.003 0.000 0.290 93 T C -0.135 174.499 174.700 -0.111 0.000 1.052 93 T CA -1.090 60.955 62.100 -0.091 0.000 1.017 93 T CB 2.537 71.354 68.868 -0.084 0.000 1.137 93 T HN 0.361 nan 8.240 nan 0.000 0.511 94 R N 0.432 120.826 120.500 -0.177 0.000 2.574 94 R HA 0.564 4.906 4.340 0.003 0.000 0.288 94 R C -1.326 174.832 176.300 -0.236 0.000 1.004 94 R CA -0.464 55.526 56.100 -0.183 0.000 0.895 94 R CB 2.204 32.390 30.300 -0.191 0.000 1.191 94 R HN 0.827 nan 8.270 nan 0.000 0.444 95 T N 5.733 120.173 114.554 -0.191 0.000 2.794 95 T HA 0.551 4.903 4.350 0.003 0.000 0.280 95 T C -0.059 174.509 174.700 -0.221 0.000 0.987 95 T CA -0.702 61.267 62.100 -0.219 0.000 0.993 95 T CB 0.347 69.107 68.868 -0.181 0.000 0.939 95 T HN 0.538 nan 8.240 nan 0.000 0.449 96 I N 2.258 122.658 120.570 -0.283 0.000 2.785 96 I HA 0.715 4.887 4.170 0.003 0.000 0.302 96 I C -0.762 175.191 176.117 -0.273 0.000 1.069 96 I CA -1.222 59.930 61.300 -0.246 0.000 1.045 96 I CB 2.264 40.103 38.000 -0.269 0.000 1.236 96 I HN 0.332 nan 8.210 nan 0.000 0.429 97 N N 3.147 121.727 118.700 -0.200 0.000 2.399 97 N HA 0.569 5.311 4.740 0.003 0.000 0.295 97 N C -1.089 174.390 175.510 -0.050 0.000 1.048 97 N CA -0.427 52.528 53.050 -0.158 0.000 0.886 97 N CB 2.463 40.811 38.487 -0.233 0.000 1.185 97 N HN 0.468 nan 8.380 nan 0.000 0.487 98 V N 1.214 121.124 119.914 -0.006 0.000 2.409 98 V HA 0.549 4.670 4.120 0.003 0.000 0.291 98 V C 0.320 176.515 176.094 0.169 0.000 1.020 98 V CA -1.239 61.072 62.300 0.018 0.000 0.848 98 V CB 1.279 32.991 31.823 -0.184 0.000 0.990 98 V HN 0.769 nan 8.190 nan 0.000 0.430 99 A N 5.127 128.047 122.820 0.167 0.000 2.520 99 A HA 0.605 4.927 4.320 0.003 0.000 0.245 99 A C 0.074 177.670 177.584 0.021 0.000 1.072 99 A CA 0.234 52.295 52.037 0.040 0.000 0.761 99 A CB 0.249 19.270 19.000 0.034 0.000 1.004 99 A HN 1.547 nan 8.150 nan 0.000 0.499 100 V N 0.039 119.868 119.914 -0.142 0.000 3.156 100 V HA 0.857 4.979 4.120 0.003 0.000 0.310 100 V C -0.669 175.037 176.094 -0.648 0.000 1.234 100 V CA -0.936 61.168 62.300 -0.326 0.000 1.065 100 V CB 1.698 33.424 31.823 -0.162 0.000 1.088 100 V HN 0.891 nan 8.190 nan 0.000 0.451 101 E N 0.633 120.048 120.200 -1.308 0.000 2.343 101 E HA 0.560 4.912 4.350 0.003 0.000 0.270 101 E C -2.949 173.158 176.600 -0.823 0.000 0.895 101 E CA -2.315 53.518 56.400 -0.945 0.000 0.767 101 E CB 2.519 31.769 29.700 -0.750 0.000 1.248 101 E HN 0.590 nan 8.360 nan 0.000 0.440 102 P HA -0.041 nan 4.420 nan 0.000 0.265 102 P C 0.592 177.731 177.300 -0.268 0.000 1.187 102 P CA 1.230 63.988 63.100 -0.570 0.000 0.766 102 P CB 0.421 31.770 31.700 -0.585 0.000 0.820 103 G N 1.316 110.039 108.800 -0.129 0.000 2.258 103 G HA2 -0.257 3.705 3.960 0.003 0.000 0.233 103 G HA3 -0.257 3.705 3.960 0.003 0.000 0.233 103 G C -0.150 174.857 174.900 0.178 0.000 1.006 103 G CA -0.493 44.619 45.100 0.020 0.000 0.620 103 G HN 0.384 nan 8.290 nan 0.000 0.511 104 Y N 0.936 121.216 120.300 -0.034 0.000 2.717 104 Y HA 0.385 4.937 4.550 0.003 0.000 0.330 104 Y C 1.520 177.532 175.900 0.186 0.000 1.217 104 Y CA 0.632 58.777 58.100 0.074 0.000 1.506 104 Y CB 1.193 39.722 38.460 0.115 0.000 1.268 104 Y HN 0.258 nan 8.280 nan 0.000 0.561 105 K N 1.035 121.620 120.400 0.308 0.000 2.335 105 K HA 0.129 4.451 4.320 0.003 0.000 0.195 105 K C -0.218 176.504 176.600 0.202 0.000 1.058 105 K CA 0.607 57.065 56.287 0.285 0.000 0.988 105 K CB 0.460 33.040 32.500 0.133 0.000 0.880 105 K HN 0.620 nan 8.250 nan 0.000 0.513 106 S N -1.076 114.655 115.700 0.052 0.000 2.638 106 S HA 0.600 5.072 4.470 0.003 0.000 0.274 106 S C -1.197 173.303 174.600 -0.166 0.000 1.157 106 S CA -1.106 56.972 58.200 -0.203 0.000 0.826 106 S CB 1.122 64.282 63.200 -0.067 0.000 1.139 106 S HN -0.015 nan 8.310 nan 0.000 0.474 107 L N 1.277 122.378 121.223 -0.202 0.000 2.385 107 L HA 0.550 4.892 4.340 0.003 0.000 0.273 107 L C -0.296 176.644 176.870 0.117 0.000 0.990 107 L CA -0.733 54.126 54.840 0.032 0.000 0.821 107 L CB 2.323 44.470 42.059 0.146 0.000 1.279 107 L HN 0.712 nan 8.230 nan 0.000 0.412 108 T N 1.300 115.962 114.554 0.179 0.000 2.869 108 T HA 0.389 4.741 4.350 0.003 0.000 0.295 108 T C 0.226 175.088 174.700 0.270 0.000 0.987 108 T CA -0.161 62.061 62.100 0.203 0.000 1.109 108 T CB 1.025 69.982 68.868 0.148 0.000 0.932 108 T HN 0.748 nan 8.240 nan 0.000 0.518 109 T N 1.217 115.864 114.554 0.156 0.000 2.893 109 T HA 0.621 4.973 4.350 0.003 0.000 0.291 109 T C -1.126 173.619 174.700 0.075 0.000 1.028 109 T CA -1.060 61.041 62.100 0.002 0.000 0.995 109 T CB 1.394 70.147 68.868 -0.191 0.000 1.051 109 T HN 0.387 nan 8.240 nan 0.000 0.470 110 K N 2.504 122.946 120.400 0.070 0.000 2.545 110 K HA 0.635 4.957 4.320 0.003 0.000 0.252 110 K C -1.563 175.085 176.600 0.080 0.000 0.948 110 K CA -0.810 55.540 56.287 0.105 0.000 0.827 110 K CB 2.341 34.944 32.500 0.172 0.000 1.128 110 K HN 0.529 nan 8.250 nan 0.000 0.429 111 V N 2.438 122.415 119.914 0.104 0.000 2.686 111 V HA 0.239 4.361 4.120 0.003 0.000 0.306 111 V C -0.824 175.365 176.094 0.158 0.000 1.065 111 V CA -0.868 61.512 62.300 0.133 0.000 0.894 111 V CB 1.881 33.706 31.823 0.004 0.000 1.004 111 V HN 0.770 nan 8.190 nan 0.000 0.424 112 H N 5.358 124.454 119.070 0.043 0.000 2.595 112 H HA 0.522 5.080 4.556 0.003 0.000 0.313 112 H C -1.129 174.202 175.328 0.005 0.000 1.023 112 H CA -0.953 55.096 56.048 0.001 0.000 1.218 112 H CB 0.998 30.769 29.762 0.014 0.000 1.403 112 H HN 0.406 nan 8.280 nan 0.000 0.477 113 I N 6.575 127.192 120.570 0.077 0.000 2.336 113 I HA 0.188 4.359 4.170 0.003 0.000 0.292 113 I C -0.243 175.880 176.117 0.009 0.000 0.991 113 I CA -0.623 60.680 61.300 0.006 0.000 1.227 113 I CB 1.292 39.310 38.000 0.030 0.000 1.366 113 I HN 0.340 nan 8.210 nan 0.000 0.466 114 V N 6.951 126.848 119.914 -0.027 0.000 2.686 114 V HA 0.436 4.558 4.120 0.003 0.000 0.306 114 V C -0.274 175.778 176.094 -0.070 0.000 1.065 114 V CA -0.640 61.618 62.300 -0.069 0.000 0.894 114 V CB 2.705 34.400 31.823 -0.213 0.000 1.004 114 V HN 0.404 nan 8.190 nan 0.000 0.424 115 V N 6.444 126.313 119.914 -0.076 0.000 2.320 115 V HA 0.263 4.385 4.120 0.003 0.000 0.268 115 V C -1.902 174.146 176.094 -0.077 0.000 1.021 115 V CA -1.218 60.947 62.300 -0.225 0.000 0.813 115 V CB 1.424 32.942 31.823 -0.508 0.000 1.054 115 V HN 0.690 nan 8.190 nan 0.000 0.444 116 P HA -0.145 nan 4.420 nan 0.000 0.218 116 P C 1.693 178.986 177.300 -0.011 0.000 1.148 116 P CA 1.048 64.137 63.100 -0.018 0.000 0.822 116 P CB 0.296 31.992 31.700 -0.007 0.000 0.784 117 Q N -1.020 118.771 119.800 -0.015 0.000 2.226 117 Q HA -0.078 4.263 4.340 0.003 0.000 0.204 117 Q C 1.633 177.629 176.000 -0.005 0.000 0.975 117 Q CA 1.182 56.981 55.803 -0.005 0.000 0.866 117 Q CB -0.326 28.413 28.738 0.001 0.000 0.915 117 Q HN 0.374 nan 8.270 nan 0.000 0.440 118 I N -0.182 120.382 120.570 -0.011 0.000 4.025 118 I HA 0.005 4.177 4.170 0.003 0.000 0.336 118 I C -0.033 176.105 176.117 0.035 0.000 1.390 118 I CA -0.139 61.165 61.300 0.007 0.000 1.099 118 I CB 0.214 38.208 38.000 -0.011 0.000 1.049 118 I HN 0.067 nan 8.210 nan 0.000 0.394 119 N N 0.871 119.584 118.700 0.022 0.000 2.721 119 N HA -0.322 4.420 4.740 0.003 0.000 0.249 119 N C -0.437 175.090 175.510 0.029 0.000 1.072 119 N CA 0.451 53.509 53.050 0.014 0.000 0.710 119 N CB -1.225 37.264 38.487 0.004 0.000 0.993 119 N HN 0.458 nan 8.380 nan 0.000 0.547 120 Y N 1.013 121.268 120.300 -0.074 0.000 2.327 120 Y HA 0.574 5.125 4.550 0.003 0.000 0.336 120 Y C -0.189 175.673 175.900 -0.063 0.000 1.035 120 Y CA -0.763 57.294 58.100 -0.073 0.000 1.165 120 Y CB 0.812 39.205 38.460 -0.111 0.000 1.181 120 Y HN 0.229 nan 8.280 nan 0.000 0.494 121 N N 4.767 123.096 118.700 -0.619 0.000 2.599 121 N HA 0.140 4.882 4.740 0.003 0.000 0.283 121 N C -2.373 172.894 175.510 -0.406 0.000 1.160 121 N CA -0.510 52.344 53.050 -0.326 0.000 0.869 121 N CB 0.467 38.879 38.487 -0.126 0.000 1.448 121 N HN 0.915 nan 8.380 nan 0.000 0.535 122 H N 1.556 120.375 119.070 -0.418 0.000 2.679 122 H HA 0.537 5.094 4.556 0.003 0.000 0.360 122 H C -0.808 174.365 175.328 -0.260 0.000 1.105 122 H CA -0.451 55.327 56.048 -0.450 0.000 1.196 122 H CB 1.333 30.740 29.762 -0.592 0.000 1.636 122 H HN 0.281 nan 8.280 nan 0.000 0.531 123 R N 4.153 124.238 120.500 -0.691 0.000 2.295 123 R HA 0.241 4.583 4.340 0.003 0.000 0.324 123 R C -1.242 174.768 176.300 -0.484 0.000 0.968 123 R CA -0.768 55.069 56.100 -0.438 0.000 0.837 123 R CB 1.010 31.075 30.300 -0.392 0.000 1.133 123 R HN 0.487 nan 8.270 nan 0.000 0.450 124 Y N 0.972 121.235 120.300 -0.061 0.000 2.323 124 Y HA 0.210 4.762 4.550 0.003 0.000 0.331 124 Y C 0.626 176.514 175.900 -0.020 0.000 1.092 124 Y CA -0.379 57.727 58.100 0.009 0.000 1.150 124 Y CB 2.092 40.567 38.460 0.024 0.000 1.200 124 Y HN 0.460 nan 8.280 nan 0.000 0.472 125 T N -0.123 114.540 114.554 0.182 0.000 2.892 125 T HA 0.658 5.010 4.350 0.003 0.000 0.311 125 T C -0.319 174.475 174.700 0.157 0.000 1.033 125 T CA -0.797 61.371 62.100 0.114 0.000 0.991 125 T CB 0.735 69.626 68.868 0.038 0.000 0.981 125 T HN 0.647 nan 8.240 nan 0.000 0.457 126 T N -0.988 113.656 114.554 0.149 0.000 2.838 126 T HA 0.671 5.023 4.350 0.003 0.000 0.292 126 T C -1.132 173.678 174.700 0.184 0.000 1.113 126 T CA -1.074 61.119 62.100 0.155 0.000 1.008 126 T CB 1.758 70.664 68.868 0.063 0.000 1.259 126 T HN 0.900 nan 8.240 nan 0.000 0.520 127 H N 0.390 119.484 119.070 0.040 0.000 2.658 127 H HA 0.552 5.110 4.556 0.003 0.000 0.337 127 H C -1.368 173.961 175.328 0.000 0.000 1.009 127 H CA -1.128 54.928 56.048 0.013 0.000 1.231 127 H CB 1.092 30.850 29.762 -0.006 0.000 1.508 127 H HN 0.760 nan 8.280 nan 0.000 0.517 128 L N 3.414 124.618 121.223 -0.031 0.000 2.283 128 L HA 0.215 4.557 4.340 0.003 0.000 0.287 128 L C -0.411 176.267 176.870 -0.321 0.000 1.073 128 L CA -0.372 54.390 54.840 -0.130 0.000 0.822 128 L CB 0.403 42.389 42.059 -0.122 0.000 1.186 128 L HN 0.548 nan 8.230 nan 0.000 0.436 129 E N 5.430 125.519 120.200 -0.186 0.000 2.109 129 E HA 0.236 4.587 4.350 0.003 0.000 0.278 129 E C -0.830 175.710 176.600 -0.099 0.000 0.954 129 E CA -0.410 55.904 56.400 -0.143 0.000 0.779 129 E CB 1.109 30.815 29.700 0.010 0.000 1.093 129 E HN 0.324 nan 8.360 nan 0.000 0.401 130 F N 1.259 121.243 119.950 0.057 0.000 2.459 130 F HA 0.036 4.564 4.527 0.003 0.000 0.346 130 F C 2.051 177.904 175.800 0.089 0.000 1.128 130 F CA -0.221 57.818 58.000 0.065 0.000 1.268 130 F CB 0.502 39.494 39.000 -0.013 0.000 1.161 130 F HN 0.527 nan 8.300 nan 0.000 0.583 131 E N 1.531 121.920 120.200 0.316 0.000 2.150 131 E HA -0.148 4.203 4.350 0.003 0.000 0.193 131 E C 0.026 176.718 176.600 0.153 0.000 0.985 131 E CA 0.977 57.490 56.400 0.189 0.000 0.814 131 E CB 0.224 30.023 29.700 0.163 0.000 0.752 131 E HN 0.667 nan 8.360 nan 0.000 0.466 132 K N -1.119 119.379 120.400 0.164 0.000 2.482 132 K HA 0.634 4.956 4.320 0.003 0.000 0.257 132 K C -0.951 175.718 176.600 0.115 0.000 0.969 132 K CA -0.663 55.692 56.287 0.113 0.000 0.842 132 K CB 1.577 34.119 32.500 0.071 0.000 1.359 132 K HN -0.037 nan 8.250 nan 0.000 0.441 133 A N 2.154 125.024 122.820 0.085 0.000 2.520 133 A HA 0.167 4.489 4.320 0.003 0.000 0.235 133 A C 0.464 178.015 177.584 -0.054 0.000 1.065 133 A CA -0.425 51.650 52.037 0.063 0.000 0.764 133 A CB -0.277 18.753 19.000 0.051 0.000 1.002 133 A HN 0.619 nan 8.150 nan 0.000 0.502 134 I N 3.605 124.081 120.570 -0.157 0.000 2.828 134 I HA 0.019 4.191 4.170 0.003 0.000 0.292 134 I C -1.603 174.406 176.117 -0.180 0.000 1.206 134 I CA -0.930 60.207 61.300 -0.271 0.000 1.420 134 I CB -0.348 37.436 38.000 -0.360 0.000 1.368 134 I HN 0.475 nan 8.210 nan 0.000 0.556 135 P HA 0.137 nan 4.420 nan 0.000 0.276 135 P C -0.437 176.815 177.300 -0.081 0.000 1.244 135 P CA -0.352 62.707 63.100 -0.068 0.000 0.801 135 P CB 0.579 32.275 31.700 -0.007 0.000 1.006 136 T N 0.039 114.558 114.554 -0.057 0.000 2.884 136 T HA 0.496 4.848 4.350 0.003 0.000 0.298 136 T C 0.227 175.007 174.700 0.134 0.000 0.998 136 T CA -0.543 61.569 62.100 0.019 0.000 1.124 136 T CB -0.014 68.855 68.868 0.003 0.000 0.931 136 T HN 0.209 nan 8.240 nan 0.000 0.531 137 L N 2.002 123.385 121.223 0.267 0.000 2.342 137 L HA 0.737 5.079 4.340 0.003 0.000 0.271 137 L C 0.734 177.646 176.870 0.069 0.000 1.008 137 L CA -1.452 53.465 54.840 0.130 0.000 0.818 137 L CB 1.766 43.881 42.059 0.094 0.000 1.296 137 L HN 0.920 nan 8.230 nan 0.000 0.427 138 A N 0.000 122.837 122.820 0.029 0.000 2.254 138 A HA 0.000 4.322 4.320 0.003 0.000 0.244 138 A CA 0.000 52.044 52.037 0.012 0.000 0.836 138 A CB 0.000 19.005 19.000 0.009 0.000 0.831 138 A HN 0.000 nan 8.150 nan 0.000 0.486