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 2w9l_1_Y DATA FIRST_RESID 19 DATA SEQUENCE SLSITTPEEM IEKAKGETAY LPcKFTLSPE DQGPLDIEWL ISPADNQKVD DATA SEQUENCE QVIILYSGDK IYDDYYPDLK GRVHFTSNDL KSGDASINVT NLQLSDIGTY DATA SEQUENCE QcKVKKAPGV ANKKIHLVV 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 19 S HA 0.000 nan 4.470 nan 0.000 0.327 19 S C 0.000 174.615 174.600 0.024 0.000 1.055 19 S CA 0.000 58.209 58.200 0.015 0.000 1.107 19 S CB 0.000 63.204 63.200 0.007 0.000 0.593 20 L N 2.826 124.066 121.223 0.028 0.000 2.584 20 L HA 0.464 4.804 4.340 0.000 0.000 0.272 20 L C 0.220 177.113 176.870 0.039 0.000 1.195 20 L CA 0.978 55.847 54.840 0.048 0.000 0.920 20 L CB 0.225 42.302 42.059 0.029 0.000 1.173 20 L HN 1.076 nan 8.230 nan 0.000 0.489 21 S N 5.028 120.769 115.700 0.069 0.000 2.638 21 S HA 0.676 5.146 4.470 0.000 0.000 0.274 21 S C -0.747 173.910 174.600 0.095 0.000 1.157 21 S CA -1.032 57.199 58.200 0.052 0.000 0.826 21 S CB 1.473 64.692 63.200 0.031 0.000 1.139 21 S HN 0.464 nan 8.310 nan 0.000 0.474 22 I N 1.300 121.906 120.570 0.060 0.000 2.562 22 I HA 0.392 4.562 4.170 0.000 0.000 0.301 22 I C -0.067 176.083 176.117 0.055 0.000 1.003 22 I CA -0.694 60.653 61.300 0.078 0.000 1.127 22 I CB 2.267 40.284 38.000 0.028 0.000 1.304 22 I HN 0.634 nan 8.210 nan 0.000 0.446 23 T N 2.557 117.150 114.554 0.064 0.000 2.869 23 T HA 0.157 4.507 4.350 0.000 0.000 0.295 23 T C -0.031 174.699 174.700 0.050 0.000 0.987 23 T CA -0.062 62.068 62.100 0.050 0.000 1.109 23 T CB 0.516 69.415 68.868 0.051 0.000 0.932 23 T HN 0.824 nan 8.240 nan 0.000 0.518 24 T N 4.085 118.664 114.554 0.042 0.000 3.429 24 T HA -0.083 4.267 4.350 0.000 0.000 0.417 24 T C -2.019 172.703 174.700 0.038 0.000 0.767 24 T CA -0.318 61.808 62.100 0.043 0.000 2.141 24 T CB -1.197 67.703 68.868 0.054 0.000 1.699 24 T HN 0.487 nan 8.240 nan 0.000 0.685 25 P HA 0.018 nan 4.420 nan 0.000 0.223 25 P C 0.540 177.849 177.300 0.014 0.000 1.144 25 P CA 1.198 64.304 63.100 0.010 0.000 0.783 25 P CB 0.401 32.104 31.700 0.005 0.000 0.771 26 E N -0.708 119.515 120.200 0.039 0.000 2.340 26 E HA 0.395 4.745 4.350 0.000 0.000 0.273 26 E C -0.870 175.780 176.600 0.084 0.000 0.891 26 E CA -0.685 55.752 56.400 0.062 0.000 0.757 26 E CB 1.841 31.601 29.700 0.099 0.000 1.231 26 E HN -0.155 nan 8.360 nan 0.000 0.439 27 E N 2.220 122.486 120.200 0.110 0.000 2.407 27 E HA 0.331 4.681 4.350 0.000 0.000 0.279 27 E C -1.536 175.164 176.600 0.167 0.000 1.012 27 E CA -0.729 55.740 56.400 0.115 0.000 0.800 27 E CB 2.341 32.094 29.700 0.089 0.000 1.276 27 E HN 0.398 nan 8.360 nan 0.000 0.452 28 M N 3.596 123.279 119.600 0.139 0.000 2.197 28 M HA 0.503 4.983 4.480 0.000 0.000 0.301 28 M C -1.768 174.587 176.300 0.092 0.000 0.987 28 M CA -0.418 54.969 55.300 0.144 0.000 0.921 28 M CB 1.044 33.717 32.600 0.121 0.000 1.569 28 M HN 0.405 nan 8.290 nan 0.000 0.431 29 I N 3.990 124.609 120.570 0.081 0.000 2.433 29 I HA 0.383 4.553 4.170 0.000 0.000 0.292 29 I C -0.444 175.699 176.117 0.043 0.000 1.001 29 I CA -0.670 60.660 61.300 0.051 0.000 1.119 29 I CB 1.987 40.003 38.000 0.027 0.000 1.289 29 I HN 0.678 nan 8.210 nan 0.000 0.438 30 E N 5.987 126.209 120.200 0.036 0.000 2.214 30 E HA 0.554 4.904 4.350 0.000 0.000 0.274 30 E C -0.873 175.739 176.600 0.020 0.000 0.977 30 E CA -0.978 55.440 56.400 0.030 0.000 0.827 30 E CB 2.238 31.955 29.700 0.029 0.000 1.130 30 E HN 0.263 nan 8.360 nan 0.000 0.394 31 K N 0.340 120.750 120.400 0.017 0.000 2.556 31 K HA 0.510 4.830 4.320 0.000 0.000 0.274 31 K C -1.143 175.465 176.600 0.012 0.000 0.966 31 K CA -0.788 55.506 56.287 0.011 0.000 0.865 31 K CB 2.143 34.643 32.500 -0.000 0.000 1.444 31 K HN 0.597 nan 8.250 nan 0.000 0.433 32 A N 1.408 124.234 122.820 0.010 0.000 2.304 32 A HA 0.299 4.619 4.320 0.000 0.000 0.271 32 A C 0.060 177.650 177.584 0.011 0.000 1.091 32 A CA -0.230 51.813 52.037 0.011 0.000 0.812 32 A CB 0.321 19.326 19.000 0.009 0.000 1.056 32 A HN 0.576 nan 8.150 nan 0.000 0.489 33 K N 0.280 120.688 120.400 0.013 0.000 2.451 33 K HA 0.312 4.632 4.320 0.000 0.000 0.280 33 K C 1.142 177.749 176.600 0.010 0.000 1.020 33 K CA 1.197 57.492 56.287 0.013 0.000 1.008 33 K CB -0.062 32.447 32.500 0.014 0.000 0.917 33 K HN 1.515 nan 8.250 nan 0.000 0.478 34 G N 3.117 111.923 108.800 0.010 0.000 2.284 34 G HA2 -0.243 3.717 3.960 0.000 0.000 0.230 34 G HA3 -0.243 3.717 3.960 0.000 0.000 0.230 34 G C -0.029 174.874 174.900 0.007 0.000 1.021 34 G CA -0.004 45.102 45.100 0.008 0.000 0.619 34 G HN 0.681 nan 8.290 nan 0.000 0.510 35 E N 0.838 121.041 120.200 0.005 0.000 2.409 35 E HA 0.410 4.760 4.350 0.000 0.000 0.257 35 E C 0.178 176.778 176.600 0.001 0.000 1.150 35 E CA 0.709 57.111 56.400 0.003 0.000 0.942 35 E CB 0.650 30.352 29.700 0.003 0.000 0.979 35 E HN 0.172 nan 8.360 nan 0.000 0.447 36 T N 0.097 114.653 114.554 0.003 0.000 2.767 36 T HA 0.490 4.840 4.350 0.000 0.000 0.284 36 T C -0.793 173.908 174.700 0.002 0.000 0.973 36 T CA -0.670 61.432 62.100 0.003 0.000 0.996 36 T CB 0.663 69.541 68.868 0.016 0.000 0.927 36 T HN 0.448 nan 8.240 nan 0.000 0.456 37 A N 4.882 127.684 122.820 -0.029 0.000 2.290 37 A HA 0.550 4.870 4.320 0.000 0.000 0.310 37 A C -0.987 176.581 177.584 -0.027 0.000 1.202 37 A CA -0.653 51.360 52.037 -0.041 0.000 0.837 37 A CB 0.247 19.177 19.000 -0.118 0.000 1.139 37 A HN 0.938 nan 8.150 nan 0.000 0.509 38 Y N 3.829 124.072 120.300 -0.096 0.000 2.385 38 Y HA 0.531 5.081 4.550 0.000 0.000 0.341 38 Y C -0.805 175.043 175.900 -0.087 0.000 0.965 38 Y CA -0.624 57.426 58.100 -0.083 0.000 1.180 38 Y CB 0.671 39.110 38.460 -0.036 0.000 1.139 38 Y HN 0.520 nan 8.280 nan 0.000 0.502 39 L N 10.005 130.907 121.223 -0.535 0.000 2.264 39 L HA 0.397 4.737 4.340 0.000 0.000 0.287 39 L C -2.330 174.288 176.870 -0.420 0.000 1.039 39 L CA -2.058 52.535 54.840 -0.412 0.000 0.829 39 L CB 0.911 42.645 42.059 -0.542 0.000 1.211 39 L HN 0.519 nan 8.230 nan 0.000 0.427 40 P HA 0.073 nan 4.420 nan 0.000 0.281 40 P C -0.777 176.617 177.300 0.158 0.000 1.252 40 P CA -0.369 62.678 63.100 -0.088 0.000 0.778 40 P CB 1.557 33.318 31.700 0.102 0.000 0.895 41 c N 5.824 124.557 118.600 0.222 0.000 2.949 41 c HA 0.370 4.940 4.570 0.000 0.000 0.306 41 c C -0.612 173.635 174.090 0.262 0.000 1.045 41 c CA -0.565 55.897 56.329 0.222 0.000 1.414 41 c CB -0.240 42.393 42.510 0.206 0.000 1.854 41 c HN 0.473 nan 8.230 nan 0.000 0.487 42 K N 5.065 125.587 120.400 0.203 0.000 2.358 42 K HA 0.680 5.000 4.320 0.000 0.000 0.260 42 K C -0.841 175.858 176.600 0.164 0.000 0.956 42 K CA -0.218 56.160 56.287 0.151 0.000 0.834 42 K CB 1.770 34.316 32.500 0.076 0.000 1.102 42 K HN 0.658 nan 8.250 nan 0.000 0.431 43 F N -1.464 118.481 119.950 -0.007 0.000 2.603 43 F HA 0.613 5.140 4.527 0.000 0.000 0.317 43 F C -0.575 175.214 175.800 -0.018 0.000 1.066 43 F CA -0.988 56.999 58.000 -0.021 0.000 0.941 43 F CB 1.597 40.572 39.000 -0.040 0.000 1.291 43 F HN 0.148 nan 8.300 nan 0.000 0.472 44 T N 3.080 117.694 114.554 0.100 0.000 2.829 44 T HA 0.612 4.962 4.350 0.000 0.000 0.280 44 T C -0.238 174.530 174.700 0.114 0.000 0.999 44 T CA -0.645 61.464 62.100 0.014 0.000 0.983 44 T CB 1.619 70.491 68.868 0.007 0.000 0.968 44 T HN 0.575 nan 8.240 nan 0.000 0.446 45 L N 1.505 122.775 121.223 0.078 0.000 2.448 45 L HA 0.756 5.096 4.340 0.000 0.000 0.258 45 L C 0.595 177.494 176.870 0.048 0.000 1.104 45 L CA -0.787 54.111 54.840 0.097 0.000 0.800 45 L CB 1.374 43.489 42.059 0.095 0.000 1.241 45 L HN 0.610 nan 8.230 nan 0.000 0.472 46 S N -0.592 115.134 115.700 0.042 0.000 2.541 46 S HA 0.466 4.936 4.470 0.000 0.000 0.280 46 S C -2.037 172.576 174.600 0.022 0.000 1.112 46 S CA -1.468 56.747 58.200 0.025 0.000 0.925 46 S CB 1.812 65.025 63.200 0.022 0.000 1.067 46 S HN 0.347 nan 8.310 nan 0.000 0.479 47 P HA -0.194 nan 4.420 nan 0.000 0.217 47 P C 1.026 178.334 177.300 0.013 0.000 1.148 47 P CA 1.474 64.582 63.100 0.013 0.000 0.828 47 P CB -0.209 31.497 31.700 0.009 0.000 0.783 48 E N 0.315 120.522 120.200 0.012 0.000 2.233 48 E HA -0.187 4.163 4.350 0.000 0.000 0.199 48 E C 0.131 176.739 176.600 0.012 0.000 1.004 48 E CA 1.017 57.423 56.400 0.010 0.000 0.819 48 E CB -1.070 28.635 29.700 0.008 0.000 0.738 48 E HN 0.224 nan 8.360 nan 0.000 0.478 49 D N 1.723 122.133 120.400 0.017 0.000 2.551 49 D HA 0.024 4.664 4.640 0.000 0.000 0.223 49 D C 0.134 176.448 176.300 0.022 0.000 1.144 49 D CA 0.216 54.228 54.000 0.020 0.000 1.025 49 D CB 0.615 41.433 40.800 0.030 0.000 1.085 49 D HN 0.385 nan 8.370 nan 0.000 0.506 50 Q N 0.168 119.978 119.800 0.017 0.000 2.360 50 Q HA 0.153 4.493 4.340 0.000 0.000 0.202 50 Q C 1.276 177.287 176.000 0.019 0.000 0.915 50 Q CA -0.218 55.596 55.803 0.018 0.000 0.943 50 Q CB 0.769 29.515 28.738 0.014 0.000 1.064 50 Q HN 0.267 nan 8.270 nan 0.000 0.511 51 G N 2.901 111.710 108.800 0.016 0.000 2.683 51 G HA2 0.199 4.159 3.960 0.000 0.000 0.260 51 G HA3 0.199 4.159 3.960 0.000 0.000 0.260 51 G C -2.394 172.520 174.900 0.025 0.000 1.238 51 G CA -0.878 44.231 45.100 0.015 0.000 0.934 51 G HN -0.028 nan 8.290 nan 0.000 0.534 52 P HA 0.141 nan 4.420 nan 0.000 0.276 52 P C -0.371 176.959 177.300 0.050 0.000 1.230 52 P CA -0.625 62.500 63.100 0.042 0.000 0.776 52 P CB 1.338 33.060 31.700 0.036 0.000 0.888 53 L N 3.437 124.711 121.223 0.085 0.000 2.477 53 L HA 0.208 4.548 4.340 0.000 0.000 0.272 53 L C -0.112 176.832 176.870 0.124 0.000 1.157 53 L CA 0.891 55.784 54.840 0.087 0.000 0.889 53 L CB -0.950 41.188 42.059 0.131 0.000 1.158 53 L HN 0.286 nan 8.230 nan 0.000 0.473 54 D N 5.603 126.029 120.400 0.043 0.000 2.346 54 D HA 0.334 4.974 4.640 0.000 0.000 0.255 54 D C -0.811 175.488 176.300 -0.001 0.000 1.276 54 D CA -0.183 53.849 54.000 0.052 0.000 0.941 54 D CB 0.266 41.074 40.800 0.012 0.000 1.199 54 D HN 0.435 nan 8.370 nan 0.000 0.537 55 I N 2.554 123.163 120.570 0.065 0.000 2.437 55 I HA 0.443 4.613 4.170 0.000 0.000 0.298 55 I C 0.318 176.493 176.117 0.096 0.000 0.984 55 I CA -0.754 60.549 61.300 0.005 0.000 1.214 55 I CB 1.717 39.728 38.000 0.018 0.000 1.365 55 I HN 0.313 nan 8.210 nan 0.000 0.469 56 E N 3.979 124.172 120.200 -0.010 0.000 2.390 56 E HA 0.412 4.762 4.350 0.000 0.000 0.277 56 E C -2.192 174.357 176.600 -0.086 0.000 0.939 56 E CA -0.949 55.481 56.400 0.050 0.000 0.769 56 E CB 1.573 31.273 29.700 -0.000 0.000 1.251 56 E HN 0.411 nan 8.360 nan 0.000 0.450 57 W N 1.958 123.263 121.300 0.007 0.000 2.520 57 W HA 0.521 5.181 4.660 0.000 0.000 0.323 57 W C -1.029 175.439 176.519 -0.084 0.000 1.062 57 W CA -0.538 56.786 57.345 -0.035 0.000 1.215 57 W CB 1.492 30.924 29.460 -0.048 0.000 1.340 57 W HN 0.390 nan 8.180 nan 0.000 0.516 58 L N 4.483 125.783 121.223 0.129 0.000 2.354 58 L HA 0.609 4.949 4.340 0.000 0.000 0.264 58 L C -0.687 176.114 176.870 -0.115 0.000 1.008 58 L CA -1.053 53.765 54.840 -0.037 0.000 0.819 58 L CB 1.832 43.838 42.059 -0.089 0.000 1.339 58 L HN 0.360 nan 8.230 nan 0.000 0.420 59 I N 0.344 120.719 120.570 -0.324 0.000 2.406 59 I HA 0.453 4.623 4.170 0.000 0.000 0.290 59 I C -0.579 175.301 176.117 -0.395 0.000 0.999 59 I CA 0.009 60.977 61.300 -0.553 0.000 1.124 59 I CB 1.568 39.039 38.000 -0.881 0.000 1.289 59 I HN 0.573 nan 8.210 nan 0.000 0.441 60 S N 9.307 124.820 115.700 -0.312 0.000 2.543 60 S HA 0.389 4.859 4.470 0.000 0.000 0.299 60 S C -2.408 172.092 174.600 -0.166 0.000 1.125 60 S CA -1.150 56.941 58.200 -0.182 0.000 1.098 60 S CB 0.493 63.632 63.200 -0.103 0.000 1.063 60 S HN 0.464 nan 8.310 nan 0.000 0.493 61 P HA 0.196 nan 4.420 nan 0.000 0.271 61 P C 0.352 177.643 177.300 -0.014 0.000 1.218 61 P CA -0.248 62.810 63.100 -0.069 0.000 0.780 61 P CB 0.987 32.689 31.700 0.003 0.000 0.901 62 A N 3.009 125.835 122.820 0.011 0.000 1.930 62 A HA -0.123 4.197 4.320 0.000 0.000 0.215 62 A C 1.803 179.402 177.584 0.025 0.000 1.176 62 A CA 1.411 53.462 52.037 0.025 0.000 0.632 62 A CB -0.978 18.045 19.000 0.038 0.000 0.819 62 A HN 0.670 nan 8.150 nan 0.000 0.445 63 D N -0.041 120.378 120.400 0.032 0.000 2.103 63 D HA -0.098 4.542 4.640 0.000 0.000 0.199 63 D C 0.211 176.528 176.300 0.028 0.000 0.978 63 D CA 0.555 54.574 54.000 0.031 0.000 0.829 63 D CB -0.610 40.213 40.800 0.037 0.000 0.981 63 D HN 0.230 nan 8.370 nan 0.000 0.464 64 N N 0.649 119.369 118.700 0.034 0.000 2.445 64 N HA 0.002 4.742 4.740 0.000 0.000 0.264 64 N C 0.812 176.335 175.510 0.021 0.000 1.227 64 N CA -0.158 52.911 53.050 0.032 0.000 0.963 64 N CB 1.567 40.085 38.487 0.051 0.000 1.188 64 N HN 0.205 nan 8.380 nan 0.000 0.491 65 Q N 0.552 120.363 119.800 0.018 0.000 2.378 65 Q HA 0.002 4.342 4.340 0.000 0.000 0.205 65 Q C -0.232 175.774 176.000 0.010 0.000 0.954 65 Q CA 0.917 56.727 55.803 0.012 0.000 0.901 65 Q CB 0.281 29.025 28.738 0.010 0.000 0.981 65 Q HN 0.396 nan 8.270 nan 0.000 0.483 66 K N -0.115 120.295 120.400 0.017 0.000 2.286 66 K HA 0.195 4.515 4.320 0.000 0.000 0.256 66 K C -0.710 175.886 176.600 -0.007 0.000 0.999 66 K CA 0.060 56.356 56.287 0.015 0.000 0.908 66 K CB 0.959 33.485 32.500 0.043 0.000 0.981 66 K HN -0.099 nan 8.250 nan 0.000 0.500 67 V N 0.088 119.990 119.914 -0.020 0.000 3.048 67 V HA 0.079 4.199 4.120 0.000 0.000 0.303 67 V C -1.184 174.874 176.094 -0.062 0.000 1.214 67 V CA -1.167 61.106 62.300 -0.045 0.000 0.984 67 V CB 1.877 33.680 31.823 -0.032 0.000 1.054 67 V HN 0.864 nan 8.190 nan 0.000 0.430 68 D N 1.438 121.783 120.400 -0.091 0.000 2.697 68 D HA -0.140 4.500 4.640 0.000 0.000 0.238 68 D C 0.100 176.337 176.300 -0.105 0.000 1.152 68 D CA 0.848 54.788 54.000 -0.099 0.000 0.666 68 D CB -0.470 40.286 40.800 -0.074 0.000 1.037 68 D HN 0.629 nan 8.370 nan 0.000 0.423 69 Q N 0.041 119.752 119.800 -0.148 0.000 2.296 69 Q HA 0.369 4.709 4.340 0.000 0.000 0.257 69 Q C 0.767 176.667 176.000 -0.166 0.000 0.942 69 Q CA -0.635 55.090 55.803 -0.131 0.000 0.939 69 Q CB 1.681 30.336 28.738 -0.137 0.000 1.198 69 Q HN 0.283 nan 8.270 nan 0.000 0.429 70 V N 1.890 121.735 119.914 -0.116 0.000 2.673 70 V HA 0.061 4.181 4.120 0.000 0.000 0.303 70 V C 1.269 177.340 176.094 -0.038 0.000 1.046 70 V CA 0.300 62.522 62.300 -0.130 0.000 1.126 70 V CB -0.247 31.387 31.823 -0.316 0.000 0.934 70 V HN 0.870 nan 8.190 nan 0.000 0.487 71 I N 1.375 121.954 120.570 0.015 0.000 3.971 71 I HA 0.566 4.736 4.170 0.000 0.000 0.303 71 I C 0.517 176.746 176.117 0.187 0.000 1.233 71 I CA 0.424 61.785 61.300 0.103 0.000 1.346 71 I CB 0.843 38.839 38.000 -0.006 0.000 1.273 71 I HN 0.586 nan 8.210 nan 0.000 0.448 72 I N 1.267 121.935 120.570 0.164 0.000 2.841 72 I HA 0.489 4.659 4.170 0.000 0.000 0.298 72 I C -2.143 174.159 176.117 0.309 0.000 1.304 72 I CA -0.721 60.701 61.300 0.205 0.000 1.019 72 I CB 3.081 41.028 38.000 -0.088 0.000 1.282 72 I HN 0.104 nan 8.210 nan 0.000 0.432 73 L N 6.222 127.722 121.223 0.462 0.000 2.388 73 L HA 0.526 4.866 4.340 0.000 0.000 0.264 73 L C -1.927 175.345 176.870 0.669 0.000 0.998 73 L CA -0.681 54.447 54.840 0.480 0.000 0.817 73 L CB 2.402 44.668 42.059 0.345 0.000 1.338 73 L HN 0.613 nan 8.230 nan 0.000 0.414 74 Y N 3.348 123.888 120.300 0.400 0.000 2.326 74 Y HA 0.600 5.150 4.550 0.000 0.000 0.329 74 Y C -0.665 175.329 175.900 0.157 0.000 0.973 74 Y CA -0.261 57.973 58.100 0.224 0.000 1.162 74 Y CB 1.737 40.155 38.460 -0.070 0.000 1.147 74 Y HN 0.501 nan 8.280 nan 0.000 0.456 75 S N 3.776 119.441 115.700 -0.059 0.000 2.556 75 S HA 0.578 5.048 4.470 0.000 0.000 0.271 75 S C 0.192 174.701 174.600 -0.152 0.000 1.135 75 S CA -0.091 58.097 58.200 -0.020 0.000 0.858 75 S CB 1.296 64.539 63.200 0.071 0.000 1.114 75 S HN 1.777 nan 8.310 nan 0.000 0.468 76 G N 2.438 111.187 108.800 -0.086 0.000 2.356 76 G HA2 -0.241 3.719 3.960 0.000 0.000 0.296 76 G HA3 -0.241 3.719 3.960 0.000 0.000 0.296 76 G C 0.262 175.069 174.900 -0.154 0.000 1.022 76 G CA 1.080 46.142 45.100 -0.063 0.000 0.961 76 G HN 1.567 nan 8.290 nan 0.000 0.510 77 D N -2.141 118.072 120.400 -0.310 0.000 3.039 77 D HA -0.165 4.475 4.640 0.000 0.000 0.222 77 D C 0.814 176.851 176.300 -0.438 0.000 1.179 77 D CA 2.113 55.913 54.000 -0.333 0.000 0.880 77 D CB -0.221 40.547 40.800 -0.053 0.000 1.115 77 D HN 0.812 nan 8.370 nan 0.000 0.416 78 K N -0.239 119.822 120.400 -0.565 0.000 2.385 78 K HA 0.672 4.992 4.320 0.000 0.000 0.248 78 K C -0.373 175.949 176.600 -0.463 0.000 0.955 78 K CA -0.930 55.102 56.287 -0.425 0.000 0.816 78 K CB 2.079 34.364 32.500 -0.358 0.000 1.250 78 K HN -0.023 nan 8.250 nan 0.000 0.434 79 I N 2.228 122.581 120.570 -0.361 0.000 2.412 79 I HA 0.333 4.503 4.170 0.000 0.000 0.296 79 I C -1.173 174.753 176.117 -0.318 0.000 0.987 79 I CA -0.778 60.479 61.300 -0.071 0.000 1.180 79 I CB 0.881 39.007 38.000 0.210 0.000 1.340 79 I HN 0.449 nan 8.210 nan 0.000 0.455 80 Y N 3.461 123.907 120.300 0.244 0.000 2.406 80 Y HA 0.346 4.896 4.550 0.000 0.000 0.340 80 Y C -0.291 175.764 175.900 0.259 0.000 0.975 80 Y CA -0.971 57.253 58.100 0.207 0.000 1.056 80 Y CB 1.509 40.138 38.460 0.280 0.000 1.210 80 Y HN 0.605 nan 8.280 nan 0.000 0.448 81 D N -1.306 119.209 120.400 0.192 0.000 2.704 81 D HA 0.040 4.680 4.640 0.000 0.000 0.291 81 D C -0.203 176.090 176.300 -0.011 0.000 1.610 81 D CA -0.157 53.926 54.000 0.139 0.000 0.807 81 D CB -0.275 40.563 40.800 0.064 0.000 1.233 81 D HN 0.411 nan 8.370 nan 0.000 0.445 82 D N -0.530 119.726 120.400 -0.240 0.000 2.434 82 D HA 0.090 4.730 4.640 0.000 0.000 0.232 82 D C 0.111 176.276 176.300 -0.224 0.000 1.166 82 D CA 0.017 53.883 54.000 -0.225 0.000 0.830 82 D CB -0.097 40.557 40.800 -0.243 0.000 0.960 82 D HN 0.203 nan 8.370 nan 0.000 0.497 83 Y N -0.857 119.496 120.300 0.088 0.000 2.396 83 Y HA 0.162 4.712 4.550 0.000 0.000 0.292 83 Y C 0.261 176.250 175.900 0.148 0.000 1.128 83 Y CA 0.235 58.396 58.100 0.103 0.000 1.194 83 Y CB 0.053 38.575 38.460 0.104 0.000 1.124 83 Y HN -0.048 nan 8.280 nan 0.000 0.543 84 Y N 2.537 122.921 120.300 0.141 0.000 2.478 84 Y HA 0.367 4.917 4.550 0.000 0.000 0.329 84 Y C -2.014 173.905 175.900 0.032 0.000 0.967 84 Y CA -4.092 54.051 58.100 0.072 0.000 1.255 84 Y CB 1.058 39.551 38.460 0.056 0.000 1.103 84 Y HN -0.075 nan 8.280 nan 0.000 0.497 85 P HA -0.229 nan 4.420 nan 0.000 0.217 85 P C 0.947 178.117 177.300 -0.218 0.000 1.158 85 P CA 2.006 64.989 63.100 -0.195 0.000 0.887 85 P CB 0.516 32.090 31.700 -0.210 0.000 0.792 86 D N -1.350 118.797 120.400 -0.421 0.000 2.218 86 D HA -0.069 4.571 4.640 0.000 0.000 0.204 86 D C 1.626 177.905 176.300 -0.035 0.000 0.976 86 D CA 0.909 54.768 54.000 -0.236 0.000 0.853 86 D CB -0.489 40.135 40.800 -0.293 0.000 0.939 86 D HN 0.234 nan 8.370 nan 0.000 0.481 87 L N -0.060 121.206 121.223 0.071 0.000 2.607 87 L HA 0.098 4.438 4.340 0.000 0.000 0.228 87 L C 0.605 177.494 176.870 0.030 0.000 1.123 87 L CA -0.398 54.512 54.840 0.116 0.000 0.890 87 L CB 0.113 42.308 42.059 0.227 0.000 1.103 87 L HN -0.201 nan 8.230 nan 0.000 0.468 88 K N 1.318 121.720 120.400 0.004 0.000 2.477 88 K HA 0.009 4.329 4.320 0.000 0.000 0.275 88 K C 1.246 177.834 176.600 -0.021 0.000 1.054 88 K CA 1.201 57.479 56.287 -0.015 0.000 1.135 88 K CB -0.134 32.350 32.500 -0.026 0.000 0.854 88 K HN 0.265 nan 8.250 nan 0.000 0.484 89 G N 4.152 112.929 108.800 -0.038 0.000 2.189 89 G HA2 -0.334 3.626 3.960 0.000 0.000 0.267 89 G HA3 -0.334 3.626 3.960 0.000 0.000 0.267 89 G C 0.553 175.434 174.900 -0.032 0.000 0.975 89 G CA 0.671 45.760 45.100 -0.017 0.000 0.644 89 G HN 0.698 nan 8.290 nan 0.000 0.537 90 R N -0.654 119.783 120.500 -0.104 0.000 2.535 90 R HA 0.399 4.739 4.340 0.000 0.000 0.323 90 R C 0.273 176.437 176.300 -0.225 0.000 0.979 90 R CA 0.629 56.678 56.100 -0.085 0.000 1.120 90 R CB 1.256 31.544 30.300 -0.020 0.000 1.306 90 R HN 0.649 nan 8.270 nan 0.000 0.540 91 V N -1.343 118.287 119.914 -0.473 0.000 2.588 91 V HA 0.582 4.702 4.120 0.000 0.000 0.304 91 V C -0.600 174.989 176.094 -0.841 0.000 1.042 91 V CA -0.840 61.159 62.300 -0.502 0.000 0.877 91 V CB 1.993 33.615 31.823 -0.334 0.000 0.996 91 V HN 0.123 nan 8.190 nan 0.000 0.425 92 H N 2.793 121.751 119.070 -0.187 0.000 2.996 92 H HA 0.481 5.037 4.556 0.000 0.000 0.368 92 H C -1.380 173.839 175.328 -0.181 0.000 1.185 92 H CA -0.655 55.317 56.048 -0.127 0.000 1.160 92 H CB 1.905 31.656 29.762 -0.018 0.000 1.820 92 H HN 0.622 nan 8.280 nan 0.000 0.547 93 F N 1.656 121.678 119.950 0.120 0.000 2.538 93 F HA -0.012 4.515 4.527 0.000 0.000 0.371 93 F C 2.056 177.919 175.800 0.104 0.000 1.087 93 F CA 0.225 58.282 58.000 0.096 0.000 1.250 93 F CB 0.916 39.999 39.000 0.139 0.000 1.110 93 F HN 0.577 nan 8.300 nan 0.000 0.570 94 T N -2.201 112.522 114.554 0.283 0.000 3.067 94 T HA 0.047 4.397 4.350 0.000 0.000 0.257 94 T C 0.701 175.518 174.700 0.195 0.000 1.105 94 T CA 0.260 62.493 62.100 0.223 0.000 1.104 94 T CB 0.019 69.055 68.868 0.280 0.000 0.925 94 T HN 0.392 nan 8.240 nan 0.000 0.498 95 S N 0.683 116.498 115.700 0.192 0.000 2.472 95 S HA 0.408 4.878 4.470 0.000 0.000 0.303 95 S C 0.483 175.131 174.600 0.079 0.000 1.099 95 S CA -0.837 57.434 58.200 0.118 0.000 1.077 95 S CB 1.029 64.287 63.200 0.098 0.000 1.031 95 S HN 0.160 nan 8.310 nan 0.000 0.487 96 N N 2.594 121.328 118.700 0.055 0.000 2.461 96 N HA 0.072 4.812 4.740 0.000 0.000 0.188 96 N C -0.441 175.079 175.510 0.016 0.000 1.134 96 N CA 0.361 53.434 53.050 0.040 0.000 0.878 96 N CB 0.165 38.673 38.487 0.035 0.000 0.972 96 N HN 0.623 nan 8.380 nan 0.000 0.456 97 D N 0.502 120.902 120.400 -0.000 0.000 2.980 97 D HA 0.075 4.715 4.640 0.000 0.000 0.333 97 D C 1.422 177.682 176.300 -0.066 0.000 1.356 97 D CA -0.268 53.715 54.000 -0.027 0.000 0.847 97 D CB 0.039 40.822 40.800 -0.028 0.000 1.122 97 D HN 0.141 nan 8.370 nan 0.000 0.475 98 L N 1.148 122.312 121.223 -0.098 0.000 2.013 98 L HA -0.197 4.143 4.340 0.000 0.000 0.212 98 L C 2.332 179.086 176.870 -0.193 0.000 1.073 98 L CA 1.508 56.234 54.840 -0.189 0.000 0.753 98 L CB -0.084 41.727 42.059 -0.412 0.000 0.890 98 L HN 0.123 nan 8.230 nan 0.000 0.432 99 K N -1.454 118.827 120.400 -0.198 0.000 2.442 99 K HA -0.127 4.193 4.320 0.000 0.000 0.198 99 K C 1.826 178.396 176.600 -0.051 0.000 1.042 99 K CA 1.377 57.604 56.287 -0.100 0.000 0.958 99 K CB -0.243 32.243 32.500 -0.024 0.000 0.766 99 K HN 0.218 nan 8.250 nan 0.000 0.474 100 S N -0.023 115.613 115.700 -0.108 0.000 2.562 100 S HA 0.128 4.598 4.470 0.000 0.000 0.221 100 S C 1.051 175.450 174.600 -0.335 0.000 0.975 100 S CA 0.656 58.766 58.200 -0.150 0.000 0.918 100 S CB -0.105 63.030 63.200 -0.108 0.000 0.772 100 S HN 0.720 nan 8.310 nan 0.000 0.531 101 G N 0.589 109.054 108.800 -0.558 0.000 2.276 101 G HA2 -0.079 3.881 3.960 0.000 0.000 0.177 101 G HA3 -0.079 3.881 3.960 0.000 0.000 0.177 101 G C -0.485 173.877 174.900 -0.897 0.000 1.017 101 G CA -0.001 44.268 45.100 -1.386 0.000 0.750 101 G HN 0.474 nan 8.290 nan 0.000 0.506 102 D N 1.000 121.237 120.400 -0.272 0.000 2.458 102 D HA 0.640 5.280 4.640 0.000 0.000 0.258 102 D C 1.069 177.478 176.300 0.182 0.000 1.134 102 D CA 0.200 54.203 54.000 0.005 0.000 0.915 102 D CB 0.687 41.494 40.800 0.011 0.000 1.028 102 D HN 0.309 nan 8.370 nan 0.000 0.508 103 A N 2.239 125.287 122.820 0.381 0.000 2.302 103 A HA 0.197 4.517 4.320 0.000 0.000 0.219 103 A C 0.961 178.928 177.584 0.638 0.000 1.243 103 A CA -0.250 52.057 52.037 0.449 0.000 0.856 103 A CB -0.047 19.173 19.000 0.367 0.000 0.893 103 A HN 0.380 nan 8.150 nan 0.000 0.491 104 S N 0.224 116.162 115.700 0.397 0.000 2.566 104 S HA 0.426 4.896 4.470 0.000 0.000 0.280 104 S C 0.188 174.847 174.600 0.099 0.000 1.343 104 S CA 0.404 58.719 58.200 0.192 0.000 1.036 104 S CB 0.294 63.421 63.200 -0.122 0.000 0.866 104 S HN 0.613 nan 8.310 nan 0.000 0.526 105 I N -0.656 119.738 120.570 -0.294 0.000 2.969 105 I HA 0.650 4.820 4.170 0.000 0.000 0.307 105 I C -0.949 174.929 176.117 -0.397 0.000 1.149 105 I CA -1.139 59.916 61.300 -0.409 0.000 1.008 105 I CB 1.978 39.462 38.000 -0.861 0.000 1.232 105 I HN 0.237 nan 8.210 nan 0.000 0.435 106 N N 2.197 120.768 118.700 -0.214 0.000 2.399 106 N HA 0.573 5.313 4.740 0.000 0.000 0.295 106 N C -1.236 174.176 175.510 -0.163 0.000 1.048 106 N CA -0.414 52.570 53.050 -0.111 0.000 0.886 106 N CB 2.544 41.065 38.487 0.056 0.000 1.185 106 N HN 0.484 nan 8.380 nan 0.000 0.487 107 V N 2.138 121.947 119.914 -0.174 0.000 2.326 107 V HA 0.301 4.421 4.120 0.000 0.000 0.281 107 V C 0.547 176.605 176.094 -0.061 0.000 1.015 107 V CA -0.820 61.392 62.300 -0.147 0.000 0.823 107 V CB 0.810 32.499 31.823 -0.223 0.000 1.009 107 V HN 0.755 nan 8.190 nan 0.000 0.436 108 T N 1.014 115.563 114.554 -0.007 0.000 2.849 108 T HA 0.384 4.734 4.350 0.000 0.000 0.284 108 T C 0.603 175.309 174.700 0.010 0.000 1.004 108 T CA -0.228 61.883 62.100 0.017 0.000 1.021 108 T CB 0.558 69.459 68.868 0.055 0.000 1.013 108 T HN 0.733 nan 8.240 nan 0.000 0.527 109 N N -0.024 118.683 118.700 0.012 0.000 2.725 109 N HA -0.145 4.595 4.740 0.000 0.000 0.251 109 N C -0.534 174.984 175.510 0.012 0.000 1.031 109 N CA 0.178 53.235 53.050 0.013 0.000 0.720 109 N CB -1.729 36.768 38.487 0.017 0.000 0.930 109 N HN 0.720 nan 8.380 nan 0.000 0.543 110 L N -0.073 121.154 121.223 0.007 0.000 2.593 110 L HA -0.090 4.250 4.340 0.000 0.000 0.287 110 L C 1.201 178.085 176.870 0.023 0.000 1.243 110 L CA 0.740 55.588 54.840 0.012 0.000 0.890 110 L CB 0.234 42.295 42.059 0.003 0.000 1.134 110 L HN 0.359 nan 8.230 nan 0.000 0.502 111 Q N 2.157 121.979 119.800 0.035 0.000 2.486 111 Q HA 0.369 4.709 4.340 0.000 0.000 0.274 111 Q C 0.876 176.904 176.000 0.046 0.000 1.076 111 Q CA -0.777 55.048 55.803 0.036 0.000 0.872 111 Q CB 1.446 30.206 28.738 0.037 0.000 1.383 111 Q HN 0.556 nan 8.270 nan 0.000 0.478 112 L N 0.392 121.640 121.223 0.041 0.000 2.217 112 L HA -0.109 4.231 4.340 0.000 0.000 0.211 112 L C 1.703 178.607 176.870 0.058 0.000 1.107 112 L CA 1.122 55.989 54.840 0.045 0.000 0.783 112 L CB -0.152 41.927 42.059 0.034 0.000 0.919 112 L HN 0.534 nan 8.230 nan 0.000 0.442 113 S N -1.811 113.924 115.700 0.059 0.000 2.660 113 S HA -0.031 4.439 4.470 0.000 0.000 0.223 113 S C 0.862 175.528 174.600 0.110 0.000 0.963 113 S CA 0.204 58.446 58.200 0.071 0.000 0.932 113 S CB -0.251 62.980 63.200 0.053 0.000 0.775 113 S HN 0.338 nan 8.310 nan 0.000 0.531 114 D N 1.364 121.840 120.400 0.126 0.000 2.354 114 D HA 0.255 4.895 4.640 0.000 0.000 0.209 114 D C 0.429 176.868 176.300 0.231 0.000 1.015 114 D CA -0.081 54.038 54.000 0.200 0.000 0.867 114 D CB -0.074 40.834 40.800 0.181 0.000 0.933 114 D HN 0.442 nan 8.370 nan 0.000 0.520 115 I N 1.053 121.714 120.570 0.152 0.000 2.752 115 I HA 0.257 4.427 4.170 0.000 0.000 0.289 115 I C 1.264 177.454 176.117 0.122 0.000 1.197 115 I CA 0.664 62.052 61.300 0.146 0.000 1.432 115 I CB 0.422 38.479 38.000 0.095 0.000 1.359 115 I HN -0.009 nan 8.210 nan 0.000 0.571 116 G N 3.721 112.614 108.800 0.155 0.000 2.327 116 G HA2 0.173 4.133 3.960 0.000 0.000 0.291 116 G HA3 0.173 4.133 3.960 0.000 0.000 0.291 116 G C -1.184 173.778 174.900 0.104 0.000 1.290 116 G CA -0.827 44.305 45.100 0.053 0.000 0.857 116 G HN 0.374 nan 8.290 nan 0.000 0.520 117 T N 1.353 115.905 114.554 -0.003 0.000 2.738 117 T HA 0.536 4.886 4.350 0.000 0.000 0.298 117 T C -0.814 173.820 174.700 -0.110 0.000 0.962 117 T CA 0.226 62.318 62.100 -0.012 0.000 0.972 117 T CB 0.239 69.084 68.868 -0.038 0.000 0.928 117 T HN 0.330 nan 8.240 nan 0.000 0.474 118 Y N 2.352 122.635 120.300 -0.027 0.000 2.308 118 Y HA 0.436 4.986 4.550 0.000 0.000 0.329 118 Y C 0.725 176.690 175.900 0.109 0.000 1.111 118 Y CA -0.772 57.372 58.100 0.072 0.000 1.179 118 Y CB 1.175 39.700 38.460 0.109 0.000 1.201 118 Y HN 0.494 nan 8.280 nan 0.000 0.483 119 Q N 2.892 122.832 119.800 0.233 0.000 2.304 119 Q HA 0.459 4.799 4.340 0.000 0.000 0.270 119 Q C -1.796 174.016 176.000 -0.313 0.000 1.035 119 Q CA -0.717 55.064 55.803 -0.036 0.000 0.781 119 Q CB 1.664 30.350 28.738 -0.086 0.000 1.261 119 Q HN 0.867 nan 8.270 nan 0.000 0.444 120 c N 5.157 123.342 118.600 -0.691 0.000 2.251 120 c HA 0.532 5.102 4.570 0.000 0.000 0.323 120 c C -0.582 173.142 174.090 -0.609 0.000 1.241 120 c CA -0.379 55.245 56.329 -1.175 0.000 1.601 120 c CB -0.306 41.272 42.510 -1.554 0.000 2.251 120 c HN 0.857 nan 8.230 nan 0.000 0.488 121 K N 4.884 124.994 120.400 -0.483 0.000 2.213 121 K HA 0.678 4.998 4.320 0.000 0.000 0.270 121 K C -1.222 175.188 176.600 -0.317 0.000 1.002 121 K CA -0.405 55.694 56.287 -0.313 0.000 0.868 121 K CB 1.255 33.625 32.500 -0.216 0.000 1.093 121 K HN 0.595 nan 8.250 nan 0.000 0.454 122 V N 5.206 124.928 119.914 -0.319 0.000 2.407 122 V HA 0.332 4.452 4.120 0.000 0.000 0.291 122 V C -0.668 175.262 176.094 -0.274 0.000 1.018 122 V CA -0.836 61.229 62.300 -0.392 0.000 0.842 122 V CB 1.507 32.937 31.823 -0.656 0.000 0.996 122 V HN 0.727 nan 8.190 nan 0.000 0.426 123 K N 3.853 124.129 120.400 -0.207 0.000 2.207 123 K HA 0.718 5.038 4.320 0.000 0.000 0.255 123 K C -0.712 175.828 176.600 -0.100 0.000 0.941 123 K CA -0.886 55.324 56.287 -0.128 0.000 0.825 123 K CB 2.373 34.823 32.500 -0.084 0.000 1.119 123 K HN 0.480 nan 8.250 nan 0.000 0.430 124 K N 1.872 122.235 120.400 -0.062 0.000 2.762 124 K HA 0.257 4.577 4.320 0.000 0.000 0.272 124 K C -1.286 175.307 176.600 -0.011 0.000 1.093 124 K CA -0.328 55.947 56.287 -0.020 0.000 1.048 124 K CB 1.437 33.940 32.500 0.004 0.000 1.304 124 K HN 0.820 nan 8.250 nan 0.000 0.511 125 A N 4.183 126.998 122.820 -0.009 0.000 2.565 125 A HA 0.166 4.486 4.320 0.000 0.000 0.237 125 A C -1.592 175.990 177.584 -0.002 0.000 1.053 125 A CA -0.612 51.419 52.037 -0.009 0.000 0.755 125 A CB -0.077 18.918 19.000 -0.007 0.000 0.980 125 A HN 0.593 nan 8.150 nan 0.000 0.506 126 P HA 0.051 nan 4.420 nan 0.000 0.249 126 P C 0.748 178.039 177.300 -0.015 0.000 1.229 126 P CA 0.689 63.783 63.100 -0.010 0.000 0.788 126 P CB -0.163 31.533 31.700 -0.007 0.000 1.072 127 G N 0.369 109.160 108.800 -0.014 0.000 2.406 127 G HA2 0.385 4.345 3.960 0.000 0.000 0.251 127 G HA3 0.385 4.345 3.960 0.000 0.000 0.251 127 G C -0.665 174.209 174.900 -0.043 0.000 1.271 127 G CA 0.063 45.151 45.100 -0.020 0.000 0.859 127 G HN 0.022 nan 8.290 nan 0.000 0.540 128 V N 1.073 120.958 119.914 -0.049 0.000 2.686 128 V HA 0.824 4.944 4.120 0.000 0.000 0.306 128 V C 0.047 176.096 176.094 -0.075 0.000 1.065 128 V CA -0.518 61.739 62.300 -0.072 0.000 0.894 128 V CB 1.447 33.233 31.823 -0.063 0.000 1.004 128 V HN 1.302 nan 8.190 nan 0.000 0.424 129 A N 4.378 127.134 122.820 -0.107 0.000 2.549 129 A HA 0.923 5.243 4.320 0.000 0.000 0.297 129 A C -1.022 176.477 177.584 -0.142 0.000 1.061 129 A CA -0.709 51.268 52.037 -0.100 0.000 0.690 129 A CB 1.877 20.834 19.000 -0.073 0.000 1.287 129 A HN 0.967 nan 8.150 nan 0.000 0.402 130 N N 1.019 119.645 118.700 -0.124 0.000 2.416 130 N HA 0.598 5.338 4.740 0.000 0.000 0.276 130 N C -1.241 174.188 175.510 -0.134 0.000 1.261 130 N CA -0.780 52.172 53.050 -0.163 0.000 0.790 130 N CB 2.419 40.804 38.487 -0.170 0.000 1.554 130 N HN 0.651 nan 8.380 nan 0.000 0.481 131 K N 0.811 121.106 120.400 -0.175 0.000 2.375 131 K HA 0.394 4.714 4.320 0.000 0.000 0.249 131 K C -1.352 175.172 176.600 -0.127 0.000 0.942 131 K CA -0.687 55.526 56.287 -0.122 0.000 0.806 131 K CB 2.035 34.471 32.500 -0.106 0.000 1.227 131 K HN 0.495 nan 8.250 nan 0.000 0.430 132 K N 3.800 124.146 120.400 -0.089 0.000 2.221 132 K HA 0.472 4.792 4.320 0.000 0.000 0.258 132 K C -0.768 175.753 176.600 -0.131 0.000 0.944 132 K CA -0.661 55.544 56.287 -0.137 0.000 0.823 132 K CB 1.573 33.953 32.500 -0.200 0.000 1.113 132 K HN 0.476 nan 8.250 nan 0.000 0.431 133 I N 3.690 124.202 120.570 -0.098 0.000 2.439 133 I HA 0.162 4.332 4.170 0.000 0.000 0.283 133 I C -0.319 175.760 176.117 -0.063 0.000 1.023 133 I CA -0.793 60.492 61.300 -0.024 0.000 1.100 133 I CB 1.105 39.172 38.000 0.111 0.000 1.238 133 I HN 0.472 nan 8.210 nan 0.000 0.445 134 H N 6.399 125.541 119.070 0.120 0.000 2.800 134 H HA 0.280 4.836 4.556 0.000 0.000 0.291 134 H C -0.659 174.734 175.328 0.108 0.000 1.076 134 H CA -0.561 55.558 56.048 0.119 0.000 1.452 134 H CB 1.908 31.715 29.762 0.076 0.000 1.461 134 H HN 0.289 nan 8.280 nan 0.000 0.488 135 L N 5.104 126.467 121.223 0.234 0.000 2.296 135 L HA 0.306 4.646 4.340 0.000 0.000 0.286 135 L C -0.830 176.122 176.870 0.137 0.000 1.023 135 L CA -0.618 54.304 54.840 0.136 0.000 0.812 135 L CB 1.296 43.385 42.059 0.050 0.000 1.223 135 L HN 0.270 nan 8.230 nan 0.000 0.421 136 V N 5.407 125.374 119.914 0.089 0.000 2.667 136 V HA 0.815 4.935 4.120 0.000 0.000 0.308 136 V C -0.145 175.980 176.094 0.051 0.000 1.048 136 V CA -0.614 61.730 62.300 0.072 0.000 0.928 136 V CB 1.705 33.564 31.823 0.059 0.000 1.004 136 V HN 0.631 nan 8.190 nan 0.000 0.444 137 V N 0.000 119.943 119.914 0.049 0.000 2.409 137 V HA 0.000 4.120 4.120 0.000 0.000 0.244 137 V CA 0.000 62.322 62.300 0.037 0.000 1.235 137 V CB 0.000 31.847 31.823 0.039 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556