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_T 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 0.000 174.613 174.600 0.022 0.000 1.055 19 S CA 0.000 58.209 58.200 0.014 0.000 1.107 19 S CB 0.000 63.204 63.200 0.007 0.000 0.593 20 L N 3.136 124.373 121.223 0.024 0.000 2.628 20 L HA 0.544 4.884 4.340 0.000 0.000 0.274 20 L C 0.240 177.129 176.870 0.031 0.000 1.209 20 L CA 1.296 56.160 54.840 0.040 0.000 0.930 20 L CB -0.552 41.519 42.059 0.020 0.000 1.183 20 L HN 1.144 nan 8.230 nan 0.000 0.492 21 S N 5.494 121.229 115.700 0.058 0.000 2.661 21 S HA 0.800 5.270 4.470 0.000 0.000 0.285 21 S C -0.535 174.113 174.600 0.081 0.000 1.138 21 S CA -0.993 57.234 58.200 0.044 0.000 0.855 21 S CB 1.514 64.734 63.200 0.033 0.000 1.136 21 S HN 0.509 nan 8.310 nan 0.000 0.484 22 I N 1.332 121.933 120.570 0.053 0.000 2.509 22 I HA 0.332 4.502 4.170 0.000 0.000 0.293 22 I C -0.238 175.908 176.117 0.048 0.000 1.020 22 I CA -0.662 60.680 61.300 0.070 0.000 1.088 22 I CB 2.434 40.449 38.000 0.026 0.000 1.267 22 I HN 0.645 nan 8.210 nan 0.000 0.430 23 T N 3.410 117.998 114.554 0.056 0.000 2.834 23 T HA 0.095 4.445 4.350 0.000 0.000 0.298 23 T C 0.112 174.834 174.700 0.037 0.000 0.966 23 T CA 0.272 62.397 62.100 0.041 0.000 1.141 23 T CB 0.173 69.065 68.868 0.041 0.000 0.905 23 T HN 0.827 nan 8.240 nan 0.000 0.535 24 T N 4.876 119.447 114.554 0.028 0.000 3.318 24 T HA -0.085 4.265 4.350 0.000 0.000 0.428 24 T C -1.835 172.874 174.700 0.015 0.000 0.768 24 T CA -0.333 61.782 62.100 0.025 0.000 2.218 24 T CB -1.094 67.793 68.868 0.032 0.000 1.689 24 T HN 0.491 nan 8.240 nan 0.000 0.671 25 P HA -0.070 nan 4.420 nan 0.000 0.218 25 P C 0.559 177.849 177.300 -0.017 0.000 1.146 25 P CA 1.382 64.476 63.100 -0.010 0.000 0.820 25 P CB 0.355 32.051 31.700 -0.006 0.000 0.778 26 E N -0.832 119.366 120.200 -0.003 0.000 2.314 26 E HA 0.361 4.711 4.350 0.000 0.000 0.272 26 E C -0.855 175.751 176.600 0.009 0.000 0.884 26 E CA -0.607 55.787 56.400 -0.009 0.000 0.753 26 E CB 1.828 31.543 29.700 0.025 0.000 1.213 26 E HN -0.108 nan 8.360 nan 0.000 0.432 27 E N 2.483 122.676 120.200 -0.011 0.000 2.392 27 E HA 0.334 4.684 4.350 0.000 0.000 0.279 27 E C -1.191 175.440 176.600 0.051 0.000 0.964 27 E CA -0.793 55.622 56.400 0.025 0.000 0.777 27 E CB 1.995 31.706 29.700 0.018 0.000 1.249 27 E HN 0.311 nan 8.360 nan 0.000 0.449 28 M N 2.569 122.223 119.600 0.089 0.000 2.205 28 M HA 0.434 4.914 4.480 0.000 0.000 0.344 28 M C -1.181 175.159 176.300 0.066 0.000 1.085 28 M CA -0.790 54.579 55.300 0.114 0.000 1.001 28 M CB 0.951 33.618 32.600 0.112 0.000 1.626 28 M HN 0.427 nan 8.290 nan 0.000 0.442 29 I N 3.403 124.005 120.570 0.054 0.000 2.418 29 I HA 0.248 4.418 4.170 0.000 0.000 0.287 29 I C -0.237 175.896 176.117 0.027 0.000 1.008 29 I CA -0.166 61.150 61.300 0.026 0.000 1.104 29 I CB 1.658 39.651 38.000 -0.012 0.000 1.264 29 I HN 0.547 nan 8.210 nan 0.000 0.438 30 E N 6.734 126.948 120.200 0.024 0.000 2.166 30 E HA 0.639 4.990 4.350 0.000 0.000 0.275 30 E C -0.867 175.739 176.600 0.010 0.000 0.941 30 E CA -0.896 55.516 56.400 0.021 0.000 0.784 30 E CB 1.912 31.626 29.700 0.023 0.000 1.115 30 E HN 0.360 nan 8.360 nan 0.000 0.399 31 K N 0.871 121.274 120.400 0.005 0.000 2.551 31 K HA 0.527 4.847 4.320 0.000 0.000 0.269 31 K C -1.230 175.370 176.600 0.001 0.000 0.949 31 K CA -0.834 55.452 56.287 -0.001 0.000 0.849 31 K CB 2.264 34.756 32.500 -0.013 0.000 1.411 31 K HN 0.536 nan 8.250 nan 0.000 0.432 32 A N 1.661 124.481 122.820 0.000 0.000 2.322 32 A HA 0.233 4.553 4.320 0.000 0.000 0.269 32 A C -0.153 177.432 177.584 0.002 0.000 1.094 32 A CA -0.233 51.806 52.037 0.003 0.000 0.807 32 A CB 0.407 19.409 19.000 0.002 0.000 1.047 32 A HN 0.679 nan 8.150 nan 0.000 0.487 33 K N 0.487 120.890 120.400 0.005 0.000 2.472 33 K HA 0.286 4.606 4.320 0.000 0.000 0.280 33 K C 1.150 177.752 176.600 0.003 0.000 1.028 33 K CA 1.259 57.549 56.287 0.006 0.000 1.045 33 K CB -0.189 32.317 32.500 0.010 0.000 0.902 33 K HN 1.470 nan 8.250 nan 0.000 0.478 34 G N 3.301 112.101 108.800 0.001 0.000 2.349 34 G HA2 -0.235 3.725 3.960 0.000 0.000 0.213 34 G HA3 -0.235 3.725 3.960 0.000 0.000 0.213 34 G C -0.040 174.857 174.900 -0.005 0.000 1.044 34 G CA -0.052 45.048 45.100 -0.000 0.000 0.633 34 G HN 0.675 nan 8.290 nan 0.000 0.506 35 E N 1.012 121.208 120.200 -0.007 0.000 2.435 35 E HA 0.437 4.787 4.350 0.000 0.000 0.256 35 E C 0.557 177.144 176.600 -0.021 0.000 1.245 35 E CA 0.707 57.100 56.400 -0.011 0.000 0.989 35 E CB 0.421 30.114 29.700 -0.011 0.000 0.983 35 E HN 0.464 nan 8.360 nan 0.000 0.480 36 T N -2.056 112.483 114.554 -0.025 0.000 2.797 36 T HA 0.583 4.933 4.350 0.000 0.000 0.279 36 T C -0.578 174.094 174.700 -0.047 0.000 0.991 36 T CA -0.925 61.147 62.100 -0.046 0.000 0.979 36 T CB 1.370 70.212 68.868 -0.043 0.000 0.943 36 T HN 0.470 nan 8.240 nan 0.000 0.444 37 A N 3.714 126.480 122.820 -0.090 0.000 2.328 37 A HA 0.522 4.842 4.320 0.000 0.000 0.284 37 A C -0.758 176.774 177.584 -0.088 0.000 1.160 37 A CA -0.690 51.289 52.037 -0.098 0.000 0.818 37 A CB -0.019 18.874 19.000 -0.178 0.000 1.087 37 A HN 0.942 nan 8.150 nan 0.000 0.504 38 Y N 4.039 124.249 120.300 -0.149 0.000 2.477 38 Y HA 0.490 5.040 4.550 0.000 0.000 0.349 38 Y C -0.602 175.210 175.900 -0.146 0.000 0.977 38 Y CA -0.704 57.313 58.100 -0.138 0.000 1.214 38 Y CB 0.539 38.955 38.460 -0.073 0.000 1.124 38 Y HN 0.515 nan 8.280 nan 0.000 0.521 39 L N 9.963 130.851 121.223 -0.559 0.000 2.272 39 L HA 0.414 4.754 4.340 0.000 0.000 0.284 39 L C -2.410 174.197 176.870 -0.440 0.000 1.045 39 L CA -2.025 52.540 54.840 -0.458 0.000 0.842 39 L CB 0.706 42.413 42.059 -0.586 0.000 1.224 39 L HN 0.483 nan 8.230 nan 0.000 0.430 40 P HA 0.124 nan 4.420 nan 0.000 0.284 40 P C -0.795 176.576 177.300 0.118 0.000 1.253 40 P CA -0.472 62.512 63.100 -0.194 0.000 0.800 40 P CB 1.956 33.629 31.700 -0.045 0.000 0.961 41 c N 5.042 123.755 118.600 0.189 0.000 3.233 41 c HA 0.308 4.879 4.570 0.000 0.000 0.299 41 c C -0.631 173.609 174.090 0.251 0.000 1.060 41 c CA -0.638 55.828 56.329 0.230 0.000 1.382 41 c CB -0.266 42.429 42.510 0.308 0.000 1.828 41 c HN 0.433 nan 8.230 nan 0.000 0.530 42 K N 4.446 124.955 120.400 0.181 0.000 2.206 42 K HA 0.670 4.990 4.320 0.000 0.000 0.264 42 K C -0.674 176.028 176.600 0.170 0.000 0.967 42 K CA -0.116 56.245 56.287 0.123 0.000 0.844 42 K CB 1.786 34.315 32.500 0.049 0.000 1.099 42 K HN 0.663 nan 8.250 nan 0.000 0.441 43 F N -1.647 118.299 119.950 -0.007 0.000 2.620 43 F HA 0.640 5.167 4.527 0.000 0.000 0.320 43 F C -0.468 175.323 175.800 -0.014 0.000 1.069 43 F CA -1.004 56.986 58.000 -0.018 0.000 0.953 43 F CB 1.659 40.639 39.000 -0.033 0.000 1.322 43 F HN 0.144 nan 8.300 nan 0.000 0.479 44 T N 2.876 117.509 114.554 0.133 0.000 2.841 44 T HA 0.596 4.947 4.350 0.000 0.000 0.283 44 T C -0.404 174.374 174.700 0.129 0.000 1.000 44 T CA -0.622 61.506 62.100 0.048 0.000 0.977 44 T CB 1.593 70.473 68.868 0.021 0.000 0.979 44 T HN 0.549 nan 8.240 nan 0.000 0.446 45 L N 2.093 123.375 121.223 0.098 0.000 2.387 45 L HA 0.697 5.037 4.340 0.000 0.000 0.266 45 L C 0.640 177.541 176.870 0.051 0.000 1.059 45 L CA -0.872 54.028 54.840 0.100 0.000 0.801 45 L CB 1.289 43.411 42.059 0.106 0.000 1.223 45 L HN 0.729 nan 8.230 nan 0.000 0.456 46 S N -1.021 114.704 115.700 0.043 0.000 2.607 46 S HA 0.481 4.951 4.470 0.000 0.000 0.303 46 S C -2.278 172.336 174.600 0.024 0.000 1.086 46 S CA -1.397 56.819 58.200 0.026 0.000 0.995 46 S CB 1.814 65.026 63.200 0.021 0.000 1.084 46 S HN 0.341 nan 8.310 nan 0.000 0.507 47 P HA -0.107 nan 4.420 nan 0.000 0.222 47 P C 1.063 178.373 177.300 0.015 0.000 1.147 47 P CA 1.091 64.201 63.100 0.016 0.000 0.790 47 P CB -0.138 31.569 31.700 0.011 0.000 0.780 48 E N -0.471 119.737 120.200 0.014 0.000 2.265 48 E HA -0.132 4.218 4.350 0.000 0.000 0.196 48 E C 0.216 176.825 176.600 0.014 0.000 0.996 48 E CA 0.714 57.121 56.400 0.012 0.000 0.832 48 E CB -0.972 28.734 29.700 0.009 0.000 0.756 48 E HN 0.171 nan 8.360 nan 0.000 0.491 49 D N 1.992 122.404 120.400 0.020 0.000 2.597 49 D HA -0.002 4.638 4.640 0.000 0.000 0.228 49 D C 0.412 176.727 176.300 0.025 0.000 1.120 49 D CA 0.221 54.235 54.000 0.022 0.000 1.083 49 D CB 0.460 41.281 40.800 0.034 0.000 1.116 49 D HN 0.236 nan 8.370 nan 0.000 0.487 50 Q N 0.095 119.906 119.800 0.019 0.000 2.360 50 Q HA 0.110 4.450 4.340 0.000 0.000 0.202 50 Q C 1.159 177.171 176.000 0.020 0.000 0.915 50 Q CA -0.060 55.755 55.803 0.020 0.000 0.943 50 Q CB 0.747 29.494 28.738 0.014 0.000 1.064 50 Q HN 0.312 nan 8.270 nan 0.000 0.511 51 G N 2.858 111.668 108.800 0.017 0.000 2.616 51 G HA2 0.252 4.212 3.960 0.000 0.000 0.268 51 G HA3 0.252 4.212 3.960 0.000 0.000 0.268 51 G C -2.400 172.514 174.900 0.024 0.000 1.213 51 G CA -0.831 44.278 45.100 0.014 0.000 0.926 51 G HN -0.019 nan 8.290 nan 0.000 0.523 52 P HA 0.116 nan 4.420 nan 0.000 0.271 52 P C -0.285 177.042 177.300 0.045 0.000 1.216 52 P CA -0.544 62.578 63.100 0.037 0.000 0.771 52 P CB 1.290 33.007 31.700 0.028 0.000 0.864 53 L N 3.393 124.663 121.223 0.080 0.000 2.462 53 L HA 0.246 4.586 4.340 0.000 0.000 0.272 53 L C -0.108 176.832 176.870 0.116 0.000 1.166 53 L CA 0.946 55.839 54.840 0.089 0.000 0.880 53 L CB -0.733 41.415 42.059 0.148 0.000 1.142 53 L HN 0.327 nan 8.230 nan 0.000 0.473 54 D N 5.415 125.842 120.400 0.046 0.000 2.328 54 D HA 0.336 4.976 4.640 0.000 0.000 0.243 54 D C -1.187 175.116 176.300 0.005 0.000 1.324 54 D CA -0.132 53.899 54.000 0.051 0.000 0.966 54 D CB 0.159 40.966 40.800 0.013 0.000 1.324 54 D HN 0.457 nan 8.370 nan 0.000 0.549 55 I N 2.724 123.341 120.570 0.079 0.000 2.474 55 I HA 0.431 4.601 4.170 0.000 0.000 0.294 55 I C 0.086 176.277 176.117 0.124 0.000 1.005 55 I CA -0.756 60.561 61.300 0.027 0.000 1.113 55 I CB 1.887 39.910 38.000 0.039 0.000 1.289 55 I HN 0.281 nan 8.210 nan 0.000 0.436 56 E N 4.436 124.645 120.200 0.014 0.000 2.340 56 E HA 0.424 4.774 4.350 0.000 0.000 0.273 56 E C -2.119 174.451 176.600 -0.050 0.000 0.891 56 E CA -0.904 55.540 56.400 0.074 0.000 0.757 56 E CB 1.804 31.513 29.700 0.016 0.000 1.231 56 E HN 0.413 nan 8.360 nan 0.000 0.439 57 W N 2.226 123.554 121.300 0.047 0.000 2.478 57 W HA 0.472 5.132 4.660 0.000 0.000 0.318 57 W C -0.967 175.526 176.519 -0.042 0.000 1.062 57 W CA -0.451 56.897 57.345 0.005 0.000 1.210 57 W CB 1.412 30.866 29.460 -0.010 0.000 1.325 57 W HN 0.428 nan 8.180 nan 0.000 0.496 58 L N 4.478 125.791 121.223 0.149 0.000 2.283 58 L HA 0.645 4.985 4.340 0.000 0.000 0.259 58 L C -0.667 176.138 176.870 -0.107 0.000 1.027 58 L CA -1.204 53.632 54.840 -0.007 0.000 0.828 58 L CB 1.472 43.493 42.059 -0.063 0.000 1.380 58 L HN 0.268 nan 8.230 nan 0.000 0.425 59 I N 0.263 120.651 120.570 -0.304 0.000 2.607 59 I HA 0.410 4.580 4.170 0.000 0.000 0.290 59 I C -1.150 174.740 176.117 -0.378 0.000 1.129 59 I CA -0.113 60.843 61.300 -0.572 0.000 1.042 59 I CB 2.275 39.699 38.000 -0.960 0.000 1.242 59 I HN 0.633 nan 8.210 nan 0.000 0.421 60 S N 9.154 124.684 115.700 -0.284 0.000 2.466 60 S HA 0.398 4.868 4.470 0.000 0.000 0.313 60 S C -2.443 172.074 174.600 -0.138 0.000 1.078 60 S CA -1.177 56.931 58.200 -0.153 0.000 1.115 60 S CB 0.523 63.679 63.200 -0.074 0.000 1.006 60 S HN 0.442 nan 8.310 nan 0.000 0.487 61 P HA 0.187 nan 4.420 nan 0.000 0.271 61 P C 0.566 177.865 177.300 -0.003 0.000 1.216 61 P CA -0.254 62.814 63.100 -0.053 0.000 0.776 61 P CB 0.984 32.703 31.700 0.032 0.000 0.881 62 A N 3.391 126.219 122.820 0.013 0.000 1.933 62 A HA -0.205 4.115 4.320 0.000 0.000 0.218 62 A C 1.918 179.517 177.584 0.025 0.000 1.175 62 A CA 1.593 53.643 52.037 0.022 0.000 0.628 62 A CB -1.210 17.808 19.000 0.029 0.000 0.814 62 A HN 0.485 nan 8.150 nan 0.000 0.444 63 D N 0.533 120.955 120.400 0.036 0.000 2.303 63 D HA -0.182 4.458 4.640 0.000 0.000 0.190 63 D C 0.663 176.981 176.300 0.031 0.000 1.011 63 D CA 1.911 55.934 54.000 0.039 0.000 0.860 63 D CB -0.229 40.605 40.800 0.057 0.000 0.961 63 D HN 0.806 nan 8.370 nan 0.000 0.453 64 N N -1.996 116.725 118.700 0.034 0.000 3.229 64 N HA 0.128 4.868 4.740 0.000 0.000 0.315 64 N C 0.515 176.039 175.510 0.024 0.000 1.520 64 N CA -0.600 52.467 53.050 0.028 0.000 0.769 64 N CB 0.614 39.121 38.487 0.033 0.000 1.766 64 N HN -0.351 nan 8.380 nan 0.000 0.618 65 Q N 0.434 120.246 119.800 0.020 0.000 2.030 65 Q HA -0.093 4.247 4.340 0.000 0.000 0.204 65 Q C -0.253 175.758 176.000 0.017 0.000 0.986 65 Q CA 1.596 57.408 55.803 0.015 0.000 0.843 65 Q CB -0.841 27.905 28.738 0.012 0.000 0.904 65 Q HN 0.724 nan 8.270 nan 0.000 0.420 66 K N 1.353 121.770 120.400 0.028 0.000 2.489 66 K HA 0.212 4.532 4.320 0.000 0.000 0.278 66 K C 0.122 176.732 176.600 0.016 0.000 1.000 66 K CA -0.019 56.286 56.287 0.030 0.000 1.012 66 K CB 0.933 33.466 32.500 0.055 0.000 0.903 66 K HN -0.024 nan 8.250 nan 0.000 0.485 67 V N 1.553 121.468 119.914 0.000 0.000 3.113 67 V HA 0.137 4.257 4.120 0.000 0.000 0.316 67 V C -1.021 175.053 176.094 -0.033 0.000 1.125 67 V CA -0.479 61.807 62.300 -0.023 0.000 1.026 67 V CB 1.403 33.215 31.823 -0.020 0.000 1.080 67 V HN 0.985 nan 8.190 nan 0.000 0.444 68 D N 2.687 123.051 120.400 -0.060 0.000 2.803 68 D HA -0.125 4.515 4.640 0.000 0.000 0.233 68 D C -0.457 175.809 176.300 -0.056 0.000 1.182 68 D CA 0.760 54.721 54.000 -0.064 0.000 0.726 68 D CB -0.452 40.319 40.800 -0.048 0.000 0.987 68 D HN 0.560 nan 8.370 nan 0.000 0.412 69 Q N 0.169 119.923 119.800 -0.077 0.000 2.348 69 Q HA 0.372 4.712 4.340 0.000 0.000 0.265 69 Q C 0.573 176.536 176.000 -0.061 0.000 0.998 69 Q CA -0.803 54.983 55.803 -0.029 0.000 0.831 69 Q CB 2.052 30.826 28.738 0.060 0.000 1.251 69 Q HN 0.258 nan 8.270 nan 0.000 0.456 70 V N 1.935 121.817 119.914 -0.052 0.000 2.644 70 V HA -0.038 4.082 4.120 0.000 0.000 0.305 70 V C 1.317 177.437 176.094 0.043 0.000 1.053 70 V CA 0.573 62.829 62.300 -0.072 0.000 1.186 70 V CB -0.464 31.192 31.823 -0.278 0.000 0.895 70 V HN 0.884 nan 8.190 nan 0.000 0.490 71 I N 1.759 122.382 120.570 0.088 0.000 3.718 71 I HA 0.560 4.730 4.170 0.000 0.000 0.297 71 I C 0.595 176.862 176.117 0.250 0.000 1.220 71 I CA 0.461 61.862 61.300 0.169 0.000 1.381 71 I CB 0.766 38.794 38.000 0.047 0.000 1.238 71 I HN 0.587 nan 8.210 nan 0.000 0.448 72 I N 0.968 121.676 120.570 0.229 0.000 2.918 72 I HA 0.506 4.676 4.170 0.000 0.000 0.301 72 I C -2.140 174.196 176.117 0.366 0.000 1.312 72 I CA -0.812 60.648 61.300 0.267 0.000 1.007 72 I CB 2.891 40.877 38.000 -0.023 0.000 1.281 72 I HN 0.031 nan 8.210 nan 0.000 0.440 73 L N 5.634 127.159 121.223 0.503 0.000 2.409 73 L HA 0.530 4.870 4.340 0.000 0.000 0.262 73 L C -1.766 175.506 176.870 0.669 0.000 0.992 73 L CA -0.502 54.646 54.840 0.513 0.000 0.817 73 L CB 1.904 44.228 42.059 0.441 0.000 1.350 73 L HN 0.489 nan 8.230 nan 0.000 0.411 74 Y N 2.813 123.345 120.300 0.386 0.000 2.322 74 Y HA 0.670 5.220 4.550 0.000 0.000 0.324 74 Y C -0.766 175.226 175.900 0.153 0.000 1.027 74 Y CA -0.288 57.937 58.100 0.209 0.000 1.179 74 Y CB 1.632 40.053 38.460 -0.065 0.000 1.136 74 Y HN 0.623 nan 8.280 nan 0.000 0.449 75 S N 3.126 118.785 115.700 -0.067 0.000 2.564 75 S HA 0.635 5.105 4.470 0.000 0.000 0.274 75 S C 0.218 174.725 174.600 -0.155 0.000 1.124 75 S CA -0.390 57.784 58.200 -0.043 0.000 0.869 75 S CB 1.426 64.668 63.200 0.071 0.000 1.105 75 S HN 1.807 nan 8.310 nan 0.000 0.472 76 G N 1.757 110.494 108.800 -0.104 0.000 2.356 76 G HA2 -0.175 3.785 3.960 0.000 0.000 0.296 76 G HA3 -0.175 3.785 3.960 0.000 0.000 0.296 76 G C 0.119 174.913 174.900 -0.177 0.000 1.022 76 G CA 0.406 45.460 45.100 -0.077 0.000 0.961 76 G HN 1.336 nan 8.290 nan 0.000 0.510 77 D N -1.662 118.525 120.400 -0.354 0.000 2.772 77 D HA -0.158 4.482 4.640 0.000 0.000 0.233 77 D C 0.420 176.466 176.300 -0.423 0.000 1.143 77 D CA 2.244 56.033 54.000 -0.351 0.000 0.700 77 D CB -0.567 40.203 40.800 -0.051 0.000 1.076 77 D HN 0.959 nan 8.370 nan 0.000 0.430 78 K N -0.065 119.916 120.400 -0.698 0.000 2.543 78 K HA 0.510 4.830 4.320 0.000 0.000 0.255 78 K C -0.715 175.573 176.600 -0.521 0.000 0.934 78 K CA -0.667 55.337 56.287 -0.473 0.000 0.810 78 K CB 1.540 33.816 32.500 -0.374 0.000 1.315 78 K HN -0.071 nan 8.250 nan 0.000 0.433 79 I N 4.149 124.525 120.570 -0.324 0.000 2.342 79 I HA 0.271 4.441 4.170 0.000 0.000 0.291 79 I C -0.905 175.052 176.117 -0.266 0.000 1.010 79 I CA -0.639 60.651 61.300 -0.016 0.000 1.308 79 I CB 0.617 38.767 38.000 0.250 0.000 1.400 79 I HN 0.488 nan 8.210 nan 0.000 0.488 80 Y N 4.425 124.885 120.300 0.266 0.000 2.328 80 Y HA 0.376 4.926 4.550 0.000 0.000 0.336 80 Y C -0.189 175.892 175.900 0.302 0.000 0.960 80 Y CA -0.930 57.312 58.100 0.237 0.000 1.134 80 Y CB 1.265 39.894 38.460 0.281 0.000 1.166 80 Y HN 0.610 nan 8.280 nan 0.000 0.464 81 D N -0.527 120.019 120.400 0.243 0.000 2.714 81 D HA 0.357 4.997 4.640 0.000 0.000 0.278 81 D C -0.989 175.304 176.300 -0.012 0.000 1.102 81 D CA -0.966 53.142 54.000 0.179 0.000 1.108 81 D CB 0.910 41.788 40.800 0.129 0.000 1.444 81 D HN 0.379 nan 8.370 nan 0.000 0.568 82 D N -0.966 119.470 120.400 0.059 0.000 2.746 82 D HA -0.193 4.447 4.640 0.000 0.000 0.241 82 D C -0.287 175.961 176.300 -0.087 0.000 1.140 82 D CA 0.540 54.546 54.000 0.010 0.000 0.707 82 D CB -1.531 39.254 40.800 -0.024 0.000 1.034 82 D HN 0.414 nan 8.370 nan 0.000 0.423 83 Y N -1.172 119.199 120.300 0.119 0.000 2.441 83 Y HA 0.069 4.619 4.550 0.000 0.000 0.288 83 Y C 1.047 177.029 175.900 0.137 0.000 1.118 83 Y CA 0.249 58.418 58.100 0.116 0.000 1.215 83 Y CB 0.232 38.767 38.460 0.125 0.000 1.118 83 Y HN 0.268 nan 8.280 nan 0.000 0.547 84 Y N 3.015 123.423 120.300 0.179 0.000 2.454 84 Y HA 0.286 4.836 4.550 0.000 0.000 0.345 84 Y C -1.939 173.995 175.900 0.057 0.000 0.970 84 Y CA -3.655 54.503 58.100 0.097 0.000 1.204 84 Y CB 1.051 39.555 38.460 0.075 0.000 1.122 84 Y HN -0.045 nan 8.280 nan 0.000 0.514 85 P HA -0.183 nan 4.420 nan 0.000 0.216 85 P C 0.957 178.181 177.300 -0.126 0.000 1.150 85 P CA 1.734 64.746 63.100 -0.146 0.000 0.837 85 P CB 0.435 32.034 31.700 -0.169 0.000 0.786 86 D N -0.608 119.641 120.400 -0.252 0.000 2.178 86 D HA -0.098 4.542 4.640 0.000 0.000 0.201 86 D C 1.761 178.111 176.300 0.083 0.000 0.980 86 D CA 1.035 54.995 54.000 -0.067 0.000 0.842 86 D CB -0.265 40.514 40.800 -0.034 0.000 0.948 86 D HN 0.259 nan 8.370 nan 0.000 0.472 87 L N 0.447 121.791 121.223 0.202 0.000 2.558 87 L HA 0.005 4.346 4.340 0.000 0.000 0.225 87 L C 0.733 177.662 176.870 0.099 0.000 1.128 87 L CA -0.286 54.664 54.840 0.183 0.000 0.868 87 L CB 0.008 42.220 42.059 0.256 0.000 1.006 87 L HN -0.190 nan 8.230 nan 0.000 0.454 88 K N 1.610 122.054 120.400 0.072 0.000 2.438 88 K HA -0.058 4.262 4.320 0.000 0.000 0.270 88 K C 1.129 177.750 176.600 0.036 0.000 1.095 88 K CA 1.098 57.411 56.287 0.042 0.000 1.174 88 K CB -0.427 32.083 32.500 0.016 0.000 0.830 88 K HN 0.285 nan 8.250 nan 0.000 0.487 89 G N 4.210 113.033 108.800 0.038 0.000 2.162 89 G HA2 -0.326 3.634 3.960 0.000 0.000 0.260 89 G HA3 -0.326 3.634 3.960 0.000 0.000 0.260 89 G C 0.648 175.576 174.900 0.045 0.000 0.976 89 G CA 0.599 45.725 45.100 0.042 0.000 0.655 89 G HN 0.684 nan 8.290 nan 0.000 0.533 90 R N -0.947 119.567 120.500 0.023 0.000 2.476 90 R HA 0.356 4.697 4.340 0.000 0.000 0.276 90 R C 0.068 176.303 176.300 -0.108 0.000 0.941 90 R CA 0.228 56.318 56.100 -0.016 0.000 1.088 90 R CB 1.357 31.652 30.300 -0.008 0.000 1.216 90 R HN 0.304 nan 8.270 nan 0.000 0.533 91 V N 3.502 123.357 119.914 -0.098 0.000 2.417 91 V HA 0.310 4.430 4.120 0.000 0.000 0.291 91 V C -0.177 175.810 176.094 -0.178 0.000 1.024 91 V CA -0.750 61.418 62.300 -0.219 0.000 0.861 91 V CB 1.268 32.989 31.823 -0.169 0.000 0.985 91 V HN 0.299 nan 8.190 nan 0.000 0.436 92 H N 2.305 121.263 119.070 -0.187 0.000 3.012 92 H HA 0.550 5.106 4.556 0.000 0.000 0.367 92 H C -1.598 173.614 175.328 -0.193 0.000 1.211 92 H CA -0.978 54.980 56.048 -0.150 0.000 1.139 92 H CB 1.411 31.160 29.762 -0.022 0.000 1.838 92 H HN 0.349 nan 8.280 nan 0.000 0.550 93 F N 1.581 121.633 119.950 0.171 0.000 2.484 93 F HA 0.051 4.578 4.527 0.000 0.000 0.360 93 F C 2.018 177.926 175.800 0.180 0.000 1.101 93 F CA 0.525 58.594 58.000 0.115 0.000 1.251 93 F CB 1.427 40.500 39.000 0.121 0.000 1.132 93 F HN 0.737 nan 8.300 nan 0.000 0.570 94 T N -2.480 112.281 114.554 0.345 0.000 3.081 94 T HA 0.073 4.423 4.350 0.000 0.000 0.250 94 T C 0.579 175.410 174.700 0.218 0.000 1.100 94 T CA 0.100 62.379 62.100 0.297 0.000 1.038 94 T CB -0.016 69.058 68.868 0.343 0.000 0.962 94 T HN 0.361 nan 8.240 nan 0.000 0.516 95 S N 2.354 118.172 115.700 0.197 0.000 2.530 95 S HA 0.345 4.815 4.470 0.000 0.000 0.322 95 S C 1.019 175.651 174.600 0.054 0.000 1.085 95 S CA -0.850 57.416 58.200 0.110 0.000 1.096 95 S CB 0.581 63.836 63.200 0.092 0.000 0.988 95 S HN 0.466 nan 8.310 nan 0.000 0.466 96 N N 3.503 122.227 118.700 0.041 0.000 2.520 96 N HA -0.066 4.674 4.740 0.000 0.000 0.185 96 N C -0.032 175.479 175.510 0.001 0.000 1.068 96 N CA 0.679 53.742 53.050 0.022 0.000 0.911 96 N CB 0.002 38.501 38.487 0.019 0.000 0.961 96 N HN 0.493 nan 8.380 nan 0.000 0.446 97 D N -0.091 120.301 120.400 -0.013 0.000 3.010 97 D HA 0.126 4.766 4.640 0.000 0.000 0.347 97 D C 1.003 177.262 176.300 -0.069 0.000 1.340 97 D CA -0.331 53.650 54.000 -0.033 0.000 0.858 97 D CB 0.059 40.842 40.800 -0.029 0.000 1.111 97 D HN 0.165 nan 8.370 nan 0.000 0.482 98 L N 1.452 122.610 121.223 -0.107 0.000 2.017 98 L HA -0.163 4.177 4.340 0.000 0.000 0.208 98 L C 2.247 179.029 176.870 -0.146 0.000 1.073 98 L CA 1.573 56.305 54.840 -0.181 0.000 0.745 98 L CB -0.121 41.681 42.059 -0.427 0.000 0.894 98 L HN 0.060 nan 8.230 nan 0.000 0.432 99 K N -1.205 119.118 120.400 -0.128 0.000 2.360 99 K HA -0.080 4.240 4.320 0.000 0.000 0.201 99 K C 1.577 178.155 176.600 -0.038 0.000 1.046 99 K CA 1.516 57.797 56.287 -0.010 0.000 0.945 99 K CB -0.381 32.143 32.500 0.040 0.000 0.750 99 K HN 0.205 nan 8.250 nan 0.000 0.464 100 S N 0.221 115.851 115.700 -0.117 0.000 2.561 100 S HA 0.100 4.570 4.470 0.000 0.000 0.225 100 S C 1.069 175.439 174.600 -0.384 0.000 0.977 100 S CA 0.603 58.699 58.200 -0.175 0.000 0.926 100 S CB 0.288 63.416 63.200 -0.121 0.000 0.769 100 S HN 0.757 nan 8.310 nan 0.000 0.533 101 G N 1.291 109.695 108.800 -0.661 0.000 2.174 101 G HA2 -0.104 3.856 3.960 0.000 0.000 0.140 101 G HA3 -0.104 3.856 3.960 0.000 0.000 0.140 101 G C -0.681 173.717 174.900 -0.835 0.000 1.031 101 G CA -0.335 43.886 45.100 -1.465 0.000 0.728 101 G HN 0.357 nan 8.290 nan 0.000 0.496 102 D N 0.694 120.925 120.400 -0.282 0.000 2.420 102 D HA 0.643 5.283 4.640 0.000 0.000 0.255 102 D C 0.814 177.220 176.300 0.177 0.000 1.185 102 D CA 0.222 54.232 54.000 0.017 0.000 0.904 102 D CB 0.826 41.638 40.800 0.021 0.000 1.102 102 D HN 0.372 nan 8.370 nan 0.000 0.534 103 A N 2.461 125.502 122.820 0.369 0.000 2.462 103 A HA 0.262 4.582 4.320 0.000 0.000 0.261 103 A C 0.696 178.667 177.584 0.646 0.000 1.323 103 A CA -0.330 51.975 52.037 0.447 0.000 0.913 103 A CB -0.093 19.149 19.000 0.403 0.000 1.028 103 A HN 0.358 nan 8.150 nan 0.000 0.511 104 S N 0.547 116.470 115.700 0.372 0.000 2.572 104 S HA 0.438 4.908 4.470 0.000 0.000 0.279 104 S C 0.232 174.834 174.600 0.003 0.000 1.341 104 S CA 0.029 58.310 58.200 0.135 0.000 1.043 104 S CB 0.432 63.540 63.200 -0.154 0.000 0.887 104 S HN 0.610 nan 8.310 nan 0.000 0.516 105 I N -0.162 120.141 120.570 -0.445 0.000 2.693 105 I HA 0.646 4.817 4.170 0.000 0.000 0.303 105 I C -0.589 175.214 176.117 -0.522 0.000 1.025 105 I CA -1.044 59.890 61.300 -0.610 0.000 1.086 105 I CB 1.594 38.902 38.000 -1.153 0.000 1.268 105 I HN 0.235 nan 8.210 nan 0.000 0.440 106 N N 2.969 121.414 118.700 -0.425 0.000 2.456 106 N HA 0.565 5.306 4.740 0.000 0.000 0.296 106 N C -1.098 174.122 175.510 -0.484 0.000 1.102 106 N CA -0.474 52.343 53.050 -0.388 0.000 0.924 106 N CB 2.401 40.625 38.487 -0.438 0.000 1.186 106 N HN 0.511 nan 8.380 nan 0.000 0.492 107 V N 1.660 121.362 119.914 -0.353 0.000 2.320 107 V HA 0.197 4.318 4.120 0.000 0.000 0.268 107 V C 0.281 176.265 176.094 -0.183 0.000 1.021 107 V CA -0.872 61.258 62.300 -0.283 0.000 0.813 107 V CB 0.532 32.186 31.823 -0.282 0.000 1.054 107 V HN 0.774 nan 8.190 nan 0.000 0.444 108 T N 0.269 114.723 114.554 -0.168 0.000 2.898 108 T HA 0.204 4.555 4.350 0.000 0.000 0.301 108 T C 0.710 175.384 174.700 -0.044 0.000 1.049 108 T CA 0.162 62.213 62.100 -0.081 0.000 1.095 108 T CB 0.389 69.235 68.868 -0.036 0.000 0.976 108 T HN 0.817 nan 8.240 nan 0.000 0.539 109 N N 0.567 119.253 118.700 -0.023 0.000 2.714 109 N HA -0.150 4.590 4.740 0.000 0.000 0.253 109 N C -0.453 175.054 175.510 -0.006 0.000 1.024 109 N CA -0.333 52.712 53.050 -0.009 0.000 0.726 109 N CB -1.040 37.447 38.487 0.001 0.000 0.908 109 N HN 0.642 nan 8.380 nan 0.000 0.542 110 L N 0.602 121.817 121.223 -0.013 0.000 2.554 110 L HA -0.071 4.269 4.340 0.000 0.000 0.293 110 L C 0.921 177.799 176.870 0.013 0.000 1.252 110 L CA 0.886 55.723 54.840 -0.005 0.000 0.862 110 L CB 0.269 42.320 42.059 -0.014 0.000 1.113 110 L HN 0.356 nan 8.230 nan 0.000 0.510 111 Q N 1.495 121.312 119.800 0.029 0.000 2.496 111 Q HA 0.341 4.681 4.340 0.000 0.000 0.286 111 Q C 0.803 176.830 176.000 0.044 0.000 1.103 111 Q CA -0.823 55.001 55.803 0.035 0.000 0.813 111 Q CB 1.868 30.631 28.738 0.043 0.000 1.444 111 Q HN 0.532 nan 8.270 nan 0.000 0.443 112 L N 0.573 121.819 121.223 0.039 0.000 2.043 112 L HA -0.245 4.095 4.340 0.000 0.000 0.212 112 L C 2.041 178.945 176.870 0.056 0.000 1.075 112 L CA 2.059 56.924 54.840 0.042 0.000 0.752 112 L CB -0.442 41.636 42.059 0.033 0.000 0.891 112 L HN 0.670 nan 8.230 nan 0.000 0.432 113 S N -1.906 113.832 115.700 0.064 0.000 2.555 113 S HA -0.108 4.362 4.470 0.000 0.000 0.230 113 S C 1.216 175.886 174.600 0.117 0.000 0.978 113 S CA 0.690 58.940 58.200 0.084 0.000 0.934 113 S CB -0.304 62.945 63.200 0.081 0.000 0.766 113 S HN 0.380 nan 8.310 nan 0.000 0.533 114 D N 1.302 121.772 120.400 0.117 0.000 2.349 114 D HA 0.226 4.866 4.640 0.000 0.000 0.224 114 D C 0.337 176.749 176.300 0.186 0.000 1.029 114 D CA 0.101 54.197 54.000 0.161 0.000 0.879 114 D CB -0.083 40.802 40.800 0.143 0.000 0.906 114 D HN 0.487 nan 8.370 nan 0.000 0.528 115 I N 1.068 121.713 120.570 0.126 0.000 2.517 115 I HA 0.293 4.463 4.170 0.000 0.000 0.285 115 I C 1.187 177.366 176.117 0.103 0.000 1.106 115 I CA 0.350 61.724 61.300 0.123 0.000 1.402 115 I CB 0.741 38.789 38.000 0.080 0.000 1.399 115 I HN -0.066 nan 8.210 nan 0.000 0.535 116 G N 3.890 112.778 108.800 0.147 0.000 2.321 116 G HA2 0.238 4.198 3.960 0.000 0.000 0.296 116 G HA3 0.238 4.198 3.960 0.000 0.000 0.296 116 G C -1.259 173.733 174.900 0.154 0.000 1.287 116 G CA -0.687 44.452 45.100 0.065 0.000 0.846 116 G HN 0.342 nan 8.290 nan 0.000 0.508 117 T N 0.899 115.500 114.554 0.079 0.000 2.767 117 T HA 0.584 4.934 4.350 0.000 0.000 0.288 117 T C -1.003 173.707 174.700 0.016 0.000 0.963 117 T CA 0.203 62.392 62.100 0.149 0.000 1.019 117 T CB 0.702 69.673 68.868 0.172 0.000 0.923 117 T HN 0.324 nan 8.240 nan 0.000 0.468 118 Y N 1.794 122.102 120.300 0.014 0.000 2.361 118 Y HA 0.486 5.037 4.550 0.000 0.000 0.332 118 Y C 0.562 176.505 175.900 0.071 0.000 1.101 118 Y CA -0.978 57.173 58.100 0.086 0.000 1.137 118 Y CB 1.636 40.198 38.460 0.170 0.000 1.207 118 Y HN 0.488 nan 8.280 nan 0.000 0.463 119 Q N 2.514 122.413 119.800 0.166 0.000 2.325 119 Q HA 0.457 4.797 4.340 0.000 0.000 0.270 119 Q C -1.697 174.098 176.000 -0.340 0.000 1.020 119 Q CA -0.619 55.144 55.803 -0.068 0.000 0.785 119 Q CB 1.476 30.163 28.738 -0.086 0.000 1.259 119 Q HN 0.834 nan 8.270 nan 0.000 0.452 120 c N 5.229 123.391 118.600 -0.730 0.000 2.239 120 c HA 0.566 5.136 4.570 0.000 0.000 0.325 120 c C -0.718 172.986 174.090 -0.644 0.000 1.231 120 c CA -0.422 55.138 56.329 -1.281 0.000 1.652 120 c CB -0.444 41.071 42.510 -1.659 0.000 2.284 120 c HN 0.879 nan 8.230 nan 0.000 0.499 121 K N 4.953 125.051 120.400 -0.503 0.000 2.307 121 K HA 0.680 5.000 4.320 0.000 0.000 0.263 121 K C -1.228 175.193 176.600 -0.299 0.000 0.973 121 K CA -0.431 55.669 56.287 -0.312 0.000 0.846 121 K CB 1.381 33.755 32.500 -0.210 0.000 1.100 121 K HN 0.612 nan 8.250 nan 0.000 0.438 122 V N 4.911 124.643 119.914 -0.302 0.000 2.409 122 V HA 0.360 4.480 4.120 0.000 0.000 0.291 122 V C -0.562 175.380 176.094 -0.253 0.000 1.020 122 V CA -0.847 61.233 62.300 -0.366 0.000 0.848 122 V CB 1.401 32.862 31.823 -0.603 0.000 0.990 122 V HN 0.701 nan 8.190 nan 0.000 0.430 123 K N 3.787 124.070 120.400 -0.194 0.000 2.270 123 K HA 0.665 4.985 4.320 0.000 0.000 0.255 123 K C -0.693 175.846 176.600 -0.101 0.000 0.936 123 K CA -0.847 55.367 56.287 -0.122 0.000 0.809 123 K CB 2.400 34.852 32.500 -0.079 0.000 1.131 123 K HN 0.480 nan 8.250 nan 0.000 0.427 124 K N 2.147 122.508 120.400 -0.065 0.000 2.790 124 K HA 0.242 4.562 4.320 0.000 0.000 0.253 124 K C -1.172 175.422 176.600 -0.011 0.000 1.082 124 K CA -0.309 55.964 56.287 -0.024 0.000 1.067 124 K CB 1.398 33.898 32.500 -0.001 0.000 1.284 124 K HN 0.841 nan 8.250 nan 0.000 0.529 125 A N 3.647 126.461 122.820 -0.010 0.000 2.565 125 A HA 0.134 4.454 4.320 0.000 0.000 0.237 125 A C -1.510 176.073 177.584 -0.002 0.000 1.053 125 A CA -0.579 51.453 52.037 -0.009 0.000 0.755 125 A CB -0.077 18.919 19.000 -0.008 0.000 0.980 125 A HN 0.544 nan 8.150 nan 0.000 0.506 126 P HA 0.045 nan 4.420 nan 0.000 0.249 126 P C 0.732 178.023 177.300 -0.014 0.000 1.241 126 P CA 0.712 63.807 63.100 -0.009 0.000 0.781 126 P CB -0.225 31.472 31.700 -0.006 0.000 1.088 127 G N 0.333 109.125 108.800 -0.014 0.000 2.483 127 G HA2 0.441 4.401 3.960 0.000 0.000 0.248 127 G HA3 0.441 4.401 3.960 0.000 0.000 0.248 127 G C -0.690 174.184 174.900 -0.042 0.000 1.248 127 G CA -0.039 45.049 45.100 -0.020 0.000 0.838 127 G HN 0.042 nan 8.290 nan 0.000 0.566 128 V N -0.255 119.630 119.914 -0.048 0.000 2.817 128 V HA 0.830 4.951 4.120 0.000 0.000 0.303 128 V C -0.108 175.944 176.094 -0.070 0.000 1.151 128 V CA -0.629 61.629 62.300 -0.070 0.000 0.929 128 V CB 0.971 32.758 31.823 -0.059 0.000 1.030 128 V HN 1.527 nan 8.190 nan 0.000 0.427 129 A N 3.860 126.621 122.820 -0.098 0.000 2.594 129 A HA 0.955 5.275 4.320 0.000 0.000 0.295 129 A C -1.067 176.442 177.584 -0.126 0.000 1.071 129 A CA -0.559 51.425 52.037 -0.087 0.000 0.685 129 A CB 2.025 20.990 19.000 -0.058 0.000 1.285 129 A HN 1.145 nan 8.150 nan 0.000 0.405 130 N N 0.589 119.221 118.700 -0.113 0.000 2.525 130 N HA 0.618 5.358 4.740 0.000 0.000 0.270 130 N C -1.149 174.283 175.510 -0.130 0.000 1.321 130 N CA -0.850 52.107 53.050 -0.154 0.000 0.797 130 N CB 2.297 40.685 38.487 -0.165 0.000 1.529 130 N HN 0.589 nan 8.380 nan 0.000 0.491 131 K N 0.583 120.878 120.400 -0.175 0.000 2.259 131 K HA 0.373 4.693 4.320 0.000 0.000 0.249 131 K C -1.273 175.248 176.600 -0.132 0.000 0.942 131 K CA -0.648 55.560 56.287 -0.132 0.000 0.816 131 K CB 1.736 34.161 32.500 -0.125 0.000 1.155 131 K HN 0.452 nan 8.250 nan 0.000 0.428 132 K N 3.965 124.302 120.400 -0.106 0.000 2.292 132 K HA 0.469 4.790 4.320 0.000 0.000 0.257 132 K C -0.858 175.616 176.600 -0.210 0.000 0.940 132 K CA -0.627 55.574 56.287 -0.144 0.000 0.811 132 K CB 1.493 33.900 32.500 -0.155 0.000 1.120 132 K HN 0.490 nan 8.250 nan 0.000 0.428 133 I N 3.873 124.344 120.570 -0.165 0.000 2.439 133 I HA 0.174 4.344 4.170 0.000 0.000 0.283 133 I C -0.455 175.587 176.117 -0.124 0.000 1.023 133 I CA -0.873 60.345 61.300 -0.138 0.000 1.100 133 I CB 1.229 39.253 38.000 0.040 0.000 1.238 133 I HN 0.469 nan 8.210 nan 0.000 0.445 134 H N 6.398 125.530 119.070 0.103 0.000 2.723 134 H HA 0.284 4.840 4.556 0.000 0.000 0.294 134 H C -0.581 174.798 175.328 0.084 0.000 1.079 134 H CA -0.642 55.467 56.048 0.102 0.000 1.411 134 H CB 1.711 31.512 29.762 0.064 0.000 1.439 134 H HN 0.316 nan 8.280 nan 0.000 0.474 135 L N 4.816 126.166 121.223 0.211 0.000 2.282 135 L HA 0.283 4.623 4.340 0.000 0.000 0.288 135 L C -0.748 176.189 176.870 0.111 0.000 1.033 135 L CA -0.562 54.341 54.840 0.105 0.000 0.807 135 L CB 1.191 43.275 42.059 0.042 0.000 1.209 135 L HN 0.306 nan 8.230 nan 0.000 0.423 136 V N 6.315 126.269 119.914 0.067 0.000 2.349 136 V HA 0.474 4.594 4.120 0.000 0.000 0.284 136 V C 0.129 176.245 176.094 0.036 0.000 1.014 136 V CA -0.617 61.717 62.300 0.057 0.000 0.826 136 V CB 1.339 33.192 31.823 0.050 0.000 1.009 136 V HN 0.602 nan 8.190 nan 0.000 0.431 137 V N 0.000 119.937 119.914 0.038 0.000 2.409 137 V HA 0.000 4.120 4.120 0.000 0.000 0.244 137 V CA 0.000 62.316 62.300 0.026 0.000 1.235 137 V CB 0.000 31.841 31.823 0.029 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556