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 1hy2_1_B DATA FIRST_RESID 13 DATA SEQUENCE AEAGITGTWY NQLGSTFIVT AGADGALTGT YESAVGNAES RYVLTGRYDS DATA SEQUENCE APATDGSGTA LGWTVAWKNN YRNAHSATTW SGQYVGGAEA RINTQWLLTS DATA SEQUENCE GTTEANAWKS TLVGHDTFTK VKP 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 13 A HA 0.000 nan 4.320 nan 0.000 0.244 13 A C 0.000 177.565 177.584 -0.032 0.000 1.274 13 A CA 0.000 52.081 52.037 0.073 0.000 0.836 13 A CB 0.000 19.039 19.000 0.065 0.000 0.831 14 E N 1.881 122.075 120.200 -0.010 0.000 2.208 14 E HA 0.012 4.379 4.350 0.027 0.000 0.193 14 E C 1.616 178.130 176.600 -0.142 0.000 0.988 14 E CA 1.264 57.582 56.400 -0.136 0.000 0.828 14 E CB -0.076 29.618 29.700 -0.010 0.000 0.763 14 E HN 0.901 nan 8.360 nan 0.000 0.478 15 A N 1.943 124.723 122.820 -0.068 0.000 1.883 15 A HA -0.090 4.246 4.320 0.027 0.000 0.217 15 A C 2.541 180.086 177.584 -0.065 0.000 1.186 15 A CA 1.826 53.832 52.037 -0.051 0.000 0.624 15 A CB -1.404 17.588 19.000 -0.014 0.000 0.822 15 A HN 0.437 nan 8.150 nan 0.000 0.444 16 G N -0.306 108.450 108.800 -0.073 0.000 2.422 16 G HA2 -0.143 3.834 3.960 0.027 0.000 0.218 16 G HA3 -0.143 3.834 3.960 0.027 0.000 0.218 16 G C 1.504 176.312 174.900 -0.153 0.000 1.146 16 G CA 1.149 46.224 45.100 -0.041 0.000 0.769 16 G HN 0.496 nan 8.290 nan 0.000 0.547 17 I N 0.645 120.987 120.570 -0.380 0.000 2.400 17 I HA -0.016 4.170 4.170 0.027 0.000 0.248 17 I C 1.027 177.160 176.117 0.027 0.000 1.109 17 I CA 0.262 61.392 61.300 -0.283 0.000 1.425 17 I CB -0.493 37.143 38.000 -0.608 0.000 1.094 17 I HN -0.071 nan 8.210 nan 0.000 0.425 18 T N 2.035 116.531 114.554 -0.096 0.000 2.908 18 T HA 0.382 4.749 4.350 0.027 0.000 0.301 18 T C 0.298 174.969 174.700 -0.048 0.000 1.019 18 T CA 0.857 62.919 62.100 -0.064 0.000 1.152 18 T CB 0.471 69.286 68.868 -0.088 0.000 0.966 18 T HN 0.683 nan 8.240 nan 0.000 0.540 19 G N 2.500 111.259 108.800 -0.068 0.000 2.340 19 G HA2 0.235 4.211 3.960 0.027 0.000 0.282 19 G HA3 0.235 4.211 3.960 0.027 0.000 0.282 19 G C -0.876 173.844 174.900 -0.301 0.000 1.312 19 G CA -0.997 43.980 45.100 -0.205 0.000 0.942 19 G HN 0.671 nan 8.290 nan 0.000 0.495 20 T N 0.745 115.008 114.554 -0.485 0.000 2.767 20 T HA 0.585 4.951 4.350 0.027 0.000 0.288 20 T C -1.025 173.095 174.700 -0.966 0.000 0.963 20 T CA 0.285 62.014 62.100 -0.619 0.000 1.019 20 T CB 0.739 69.299 68.868 -0.512 0.000 0.923 20 T HN 0.449 nan 8.240 nan 0.000 0.468 21 W N 2.178 122.850 121.300 -1.047 0.000 2.736 21 W HA 0.625 5.301 4.660 0.028 0.000 0.335 21 W C -1.030 175.024 176.519 -0.774 0.000 1.059 21 W CA -0.918 55.897 57.345 -0.884 0.000 1.226 21 W CB 1.113 29.860 29.460 -1.188 0.000 1.416 21 W HN 0.582 nan 8.180 nan 0.000 0.505 22 Y N 2.530 122.938 120.300 0.179 0.000 2.446 22 Y HA 0.367 4.933 4.550 0.027 0.000 0.345 22 Y C 0.489 176.526 175.900 0.228 0.000 0.984 22 Y CA -1.274 56.927 58.100 0.168 0.000 1.058 22 Y CB 1.343 39.829 38.460 0.044 0.000 1.220 22 Y HN 0.409 nan 8.280 nan 0.000 0.455 23 N N 0.391 119.239 118.700 0.246 0.000 2.563 23 N HA 0.149 4.906 4.740 0.027 0.000 0.288 23 N C 0.366 175.898 175.510 0.037 0.000 1.246 23 N CA -0.660 52.349 53.050 -0.068 0.000 0.946 23 N CB 0.768 39.034 38.487 -0.367 0.000 1.213 23 N HN 0.572 nan 8.380 nan 0.000 0.578 24 Q N -0.314 119.488 119.800 0.002 0.000 2.291 24 Q HA 0.078 4.434 4.340 0.027 0.000 0.206 24 Q C 1.135 177.164 176.000 0.049 0.000 0.976 24 Q CA 1.004 56.831 55.803 0.041 0.000 0.875 24 Q CB -0.174 28.594 28.738 0.050 0.000 0.927 24 Q HN 0.601 nan 8.270 nan 0.000 0.450 25 L N -1.466 119.792 121.223 0.060 0.000 2.607 25 L HA 0.202 4.558 4.340 0.027 0.000 0.228 25 L C 1.185 178.101 176.870 0.076 0.000 1.123 25 L CA 0.496 55.376 54.840 0.067 0.000 0.890 25 L CB 0.184 42.290 42.059 0.078 0.000 1.103 25 L HN 0.297 nan 8.230 nan 0.000 0.468 26 G N -0.790 108.064 108.800 0.090 0.000 2.232 26 G HA2 -0.252 3.724 3.960 0.027 0.000 0.226 26 G HA3 -0.252 3.724 3.960 0.027 0.000 0.226 26 G C 0.435 175.412 174.900 0.128 0.000 0.996 26 G CA 0.123 45.282 45.100 0.097 0.000 0.626 26 G HN 0.277 nan 8.290 nan 0.000 0.509 27 S N 0.762 116.545 115.700 0.139 0.000 2.584 27 S HA 0.578 5.065 4.470 0.027 0.000 0.270 27 S C 0.280 174.911 174.600 0.052 0.000 1.346 27 S CA 1.018 59.275 58.200 0.094 0.000 1.018 27 S CB 1.195 64.500 63.200 0.174 0.000 0.899 27 S HN 0.602 nan 8.310 nan 0.000 0.542 28 T N 2.742 117.217 114.554 -0.131 0.000 2.952 28 T HA 0.583 4.949 4.350 0.027 0.000 0.305 28 T C -1.139 173.383 174.700 -0.297 0.000 1.064 28 T CA -0.544 61.435 62.100 -0.201 0.000 1.008 28 T CB 0.800 69.579 68.868 -0.149 0.000 1.078 28 T HN 0.488 nan 8.240 nan 0.000 0.459 29 F N 1.319 121.029 119.950 -0.400 0.000 2.569 29 F HA 0.830 5.373 4.527 0.028 0.000 0.312 29 F C -1.647 173.977 175.800 -0.293 0.000 1.109 29 F CA -1.562 56.206 58.000 -0.387 0.000 0.919 29 F CB 0.837 39.546 39.000 -0.485 0.000 1.211 29 F HN 0.407 nan 8.300 nan 0.000 0.446 30 I N 5.303 125.851 120.570 -0.037 0.000 2.330 30 I HA 0.572 4.758 4.170 0.027 0.000 0.289 30 I C -0.809 175.309 176.117 0.001 0.000 1.001 30 I CA -1.139 60.107 61.300 -0.090 0.000 1.193 30 I CB 1.555 39.497 38.000 -0.097 0.000 1.345 30 I HN 0.671 nan 8.210 nan 0.000 0.461 31 V N 5.423 125.338 119.914 0.002 0.000 2.914 31 V HA 0.588 4.724 4.120 0.027 0.000 0.314 31 V C -0.441 175.611 176.094 -0.069 0.000 1.084 31 V CA -0.045 62.233 62.300 -0.037 0.000 0.963 31 V CB 2.687 34.476 31.823 -0.056 0.000 1.025 31 V HN 0.753 nan 8.190 nan 0.000 0.432 32 T N 5.213 119.714 114.554 -0.087 0.000 2.809 32 T HA 0.677 5.043 4.350 0.027 0.000 0.284 32 T C -0.325 174.315 174.700 -0.099 0.000 0.992 32 T CA 0.034 62.085 62.100 -0.081 0.000 0.957 32 T CB 1.303 70.139 68.868 -0.052 0.000 0.942 32 T HN 1.074 nan 8.240 nan 0.000 0.439 33 A N 3.059 125.794 122.820 -0.142 0.000 2.260 33 A HA 0.712 5.048 4.320 0.027 0.000 0.312 33 A C 0.881 178.478 177.584 0.021 0.000 1.321 33 A CA -0.603 51.322 52.037 -0.186 0.000 0.928 33 A CB 0.013 18.683 19.000 -0.550 0.000 1.158 33 A HN 0.922 nan 8.150 nan 0.000 0.542 34 G N 0.572 109.458 108.800 0.144 0.000 2.606 34 G HA2 0.450 4.426 3.960 0.027 0.000 0.252 34 G HA3 0.450 4.426 3.960 0.027 0.000 0.252 34 G C 1.042 176.052 174.900 0.183 0.000 1.206 34 G CA 0.102 45.280 45.100 0.129 0.000 0.861 34 G HN 1.267 nan 8.290 nan 0.000 0.561 35 A N 0.127 123.005 122.820 0.096 0.000 2.119 35 A HA 0.012 4.349 4.320 0.027 0.000 0.217 35 A C 1.822 179.421 177.584 0.024 0.000 1.153 35 A CA 1.865 53.946 52.037 0.074 0.000 0.692 35 A CB -0.168 18.857 19.000 0.041 0.000 0.799 35 A HN 0.634 nan 8.150 nan 0.000 0.458 36 D N -2.533 117.873 120.400 0.011 0.000 2.348 36 D HA 0.273 4.930 4.640 0.027 0.000 0.211 36 D C 1.165 177.399 176.300 -0.111 0.000 0.998 36 D CA 0.986 54.964 54.000 -0.037 0.000 0.873 36 D CB -0.312 40.479 40.800 -0.016 0.000 0.925 36 D HN 0.695 nan 8.370 nan 0.000 0.524 37 G N -0.700 108.007 108.800 -0.155 0.000 2.175 37 G HA2 0.024 4.000 3.960 0.027 0.000 0.182 37 G HA3 0.024 4.000 3.960 0.027 0.000 0.182 37 G C 0.308 175.168 174.900 -0.066 0.000 1.003 37 G CA -0.071 44.765 45.100 -0.439 0.000 0.666 37 G HN 0.711 nan 8.290 nan 0.000 0.506 38 A N 0.231 123.121 122.820 0.117 0.000 2.316 38 A HA 0.832 5.168 4.320 0.027 0.000 0.284 38 A C 0.037 177.742 177.584 0.202 0.000 1.115 38 A CA -0.084 52.037 52.037 0.140 0.000 0.812 38 A CB 0.676 19.718 19.000 0.069 0.000 1.064 38 A HN 0.790 nan 8.150 nan 0.000 0.489 39 L N 1.524 122.819 121.223 0.120 0.000 2.356 39 L HA 0.610 4.967 4.340 0.027 0.000 0.277 39 L C 0.025 176.877 176.870 -0.030 0.000 0.996 39 L CA -0.279 54.570 54.840 0.015 0.000 0.822 39 L CB 2.228 44.279 42.059 -0.014 0.000 1.256 39 L HN 0.785 nan 8.230 nan 0.000 0.413 40 T N 1.697 116.214 114.554 -0.063 0.000 2.912 40 T HA 0.874 5.240 4.350 0.027 0.000 0.299 40 T C -0.350 174.299 174.700 -0.085 0.000 1.052 40 T CA 0.154 62.218 62.100 -0.060 0.000 0.996 40 T CB 1.896 70.747 68.868 -0.028 0.000 1.070 40 T HN 0.905 nan 8.240 nan 0.000 0.465 41 G N 1.894 110.644 108.800 -0.083 0.000 2.392 41 G HA2 0.497 4.474 3.960 0.027 0.000 0.260 41 G HA3 0.497 4.474 3.960 0.027 0.000 0.260 41 G C -1.277 173.596 174.900 -0.044 0.000 1.226 41 G CA -0.329 44.729 45.100 -0.069 0.000 0.913 41 G HN 0.858 nan 8.290 nan 0.000 0.483 42 T N -0.281 114.264 114.554 -0.016 0.000 2.916 42 T HA 0.577 4.943 4.350 0.027 0.000 0.305 42 T C -1.966 172.801 174.700 0.112 0.000 1.119 42 T CA -0.231 61.897 62.100 0.046 0.000 1.008 42 T CB 2.053 70.945 68.868 0.041 0.000 1.129 42 T HN 0.601 nan 8.240 nan 0.000 0.480 43 Y N 2.888 123.227 120.300 0.065 0.000 2.341 43 Y HA 0.580 5.147 4.550 0.029 0.000 0.338 43 Y C -0.001 176.062 175.900 0.272 0.000 0.965 43 Y CA -0.609 57.580 58.100 0.149 0.000 1.108 43 Y CB 0.890 39.407 38.460 0.096 0.000 1.180 43 Y HN 0.773 nan 8.280 nan 0.000 0.458 44 E N 2.063 122.332 120.200 0.115 0.000 2.449 44 E HA 0.541 4.908 4.350 0.027 0.000 0.278 44 E C -1.269 175.395 176.600 0.108 0.000 0.992 44 E CA -1.199 55.324 56.400 0.205 0.000 0.807 44 E CB 1.390 31.158 29.700 0.113 0.000 1.350 44 E HN 0.500 nan 8.360 nan 0.000 0.462 45 S N -0.159 115.633 115.700 0.153 0.000 2.655 45 S HA 0.507 4.993 4.470 0.027 0.000 0.265 45 S C 1.211 175.856 174.600 0.075 0.000 1.240 45 S CA -0.130 58.139 58.200 0.115 0.000 0.986 45 S CB 1.246 64.517 63.200 0.118 0.000 0.985 45 S HN 0.773 nan 8.310 nan 0.000 0.562 46 A N 0.660 123.525 122.820 0.075 0.000 1.865 46 A HA -0.046 4.290 4.320 0.027 0.000 0.217 46 A C 2.312 179.926 177.584 0.049 0.000 1.191 46 A CA 1.770 53.849 52.037 0.071 0.000 0.623 46 A CB -1.570 17.466 19.000 0.060 0.000 0.826 46 A HN 1.321 nan 8.150 nan 0.000 0.444 47 V N -0.026 119.911 119.914 0.039 0.000 2.380 47 V HA -0.039 4.097 4.120 0.027 0.000 0.251 47 V C 1.745 177.850 176.094 0.018 0.000 1.063 47 V CA 2.759 65.072 62.300 0.022 0.000 1.055 47 V CB -1.001 30.831 31.823 0.015 0.000 0.657 47 V HN 1.769 nan 8.190 nan 0.000 0.455 48 G N 0.804 109.620 108.800 0.027 0.000 2.148 48 G HA2 -0.304 3.672 3.960 0.027 0.000 0.254 48 G HA3 -0.304 3.672 3.960 0.027 0.000 0.254 48 G C 0.033 174.930 174.900 -0.004 0.000 0.981 48 G CA 0.408 45.518 45.100 0.017 0.000 0.670 48 G HN 1.076 nan 8.290 nan 0.000 0.528 49 N N 0.271 118.960 118.700 -0.018 0.000 2.492 49 N HA 0.429 5.185 4.740 0.027 0.000 0.260 49 N C 1.487 176.941 175.510 -0.094 0.000 1.215 49 N CA 0.411 53.425 53.050 -0.061 0.000 0.923 49 N CB 0.975 39.414 38.487 -0.079 0.000 1.092 49 N HN 0.655 nan 8.380 nan 0.000 0.448 50 A N 1.717 124.459 122.820 -0.131 0.000 2.032 50 A HA -0.225 4.112 4.320 0.027 0.000 0.221 50 A C 1.666 179.085 177.584 -0.274 0.000 1.165 50 A CA 1.488 53.437 52.037 -0.147 0.000 0.645 50 A CB -0.548 18.387 19.000 -0.108 0.000 0.807 50 A HN 0.778 nan 8.150 nan 0.000 0.453 51 E N 0.049 119.986 120.200 -0.438 0.000 2.418 51 E HA -0.042 4.325 4.350 0.027 0.000 0.197 51 E C 1.762 178.252 176.600 -0.184 0.000 1.026 51 E CA 0.999 57.096 56.400 -0.505 0.000 0.862 51 E CB -0.075 29.316 29.700 -0.514 0.000 0.799 51 E HN 0.750 nan 8.360 nan 0.000 0.518 52 S N -0.599 115.051 115.700 -0.085 0.000 2.568 52 S HA 0.255 4.741 4.470 0.027 0.000 0.232 52 S C 0.550 175.241 174.600 0.153 0.000 0.975 52 S CA -0.584 57.685 58.200 0.115 0.000 0.949 52 S CB 0.287 63.577 63.200 0.150 0.000 0.829 52 S HN -0.068 nan 8.310 nan 0.000 0.479 53 R N 0.958 121.403 120.500 -0.091 0.000 2.312 53 R HA 0.558 4.915 4.340 0.027 0.000 0.311 53 R C -1.560 174.587 176.300 -0.255 0.000 1.004 53 R CA -0.323 55.763 56.100 -0.022 0.000 0.902 53 R CB 0.747 31.032 30.300 -0.025 0.000 1.073 53 R HN 0.347 nan 8.270 nan 0.000 0.457 54 Y N 0.338 120.737 120.300 0.165 0.000 2.477 54 Y HA 0.262 4.829 4.550 0.028 0.000 0.347 54 Y C 0.115 176.031 175.900 0.026 0.000 0.981 54 Y CA -1.037 57.119 58.100 0.093 0.000 1.033 54 Y CB 1.547 40.047 38.460 0.068 0.000 1.245 54 Y HN 0.183 nan 8.280 nan 0.000 0.455 55 V N 4.480 124.460 119.914 0.111 0.000 2.715 55 V HA 0.242 4.379 4.120 0.027 0.000 0.299 55 V C -0.288 175.805 176.094 -0.002 0.000 1.054 55 V CA -0.208 62.114 62.300 0.037 0.000 1.077 55 V CB 0.707 32.538 31.823 0.014 0.000 0.972 55 V HN 0.565 nan 8.190 nan 0.000 0.484 56 L N 2.957 124.161 121.223 -0.032 0.000 2.381 56 L HA 0.971 5.328 4.340 0.027 0.000 0.268 56 L C -0.561 176.277 176.870 -0.053 0.000 0.997 56 L CA -0.195 54.608 54.840 -0.063 0.000 0.818 56 L CB 2.214 44.164 42.059 -0.182 0.000 1.310 56 L HN 0.574 nan 8.230 nan 0.000 0.416 57 T N 1.218 115.774 114.554 0.002 0.000 2.933 57 T HA 0.920 5.286 4.350 0.027 0.000 0.305 57 T C -0.489 174.262 174.700 0.085 0.000 1.092 57 T CA 0.210 62.320 62.100 0.017 0.000 1.008 57 T CB 1.285 70.162 68.868 0.014 0.000 1.102 57 T HN 1.388 nan 8.240 nan 0.000 0.469 58 G N 2.877 111.730 108.800 0.088 0.000 2.619 58 G HA2 0.713 4.689 3.960 0.027 0.000 0.305 58 G HA3 0.713 4.689 3.960 0.027 0.000 0.305 58 G C -1.950 173.029 174.900 0.132 0.000 1.330 58 G CA -0.783 44.407 45.100 0.150 0.000 0.789 58 G HN 0.712 nan 8.290 nan 0.000 0.487 59 R N -1.184 119.412 120.500 0.161 0.000 2.808 59 R HA 0.642 4.999 4.340 0.027 0.000 0.272 59 R C -1.619 174.821 176.300 0.233 0.000 0.995 59 R CA -0.681 55.509 56.100 0.150 0.000 0.917 59 R CB 1.766 32.104 30.300 0.063 0.000 1.217 59 R HN 0.903 nan 8.270 nan 0.000 0.471 60 Y N -2.297 118.021 120.300 0.030 0.000 2.597 60 Y HA 0.403 4.969 4.550 0.027 0.000 0.340 60 Y C -0.940 174.977 175.900 0.027 0.000 1.097 60 Y CA -1.586 56.534 58.100 0.034 0.000 1.037 60 Y CB 1.041 39.511 38.460 0.017 0.000 1.305 60 Y HN 0.434 nan 8.280 nan 0.000 0.463 61 D N 1.559 121.944 120.400 -0.026 0.000 2.342 61 D HA 0.125 4.781 4.640 0.027 0.000 0.260 61 D C 0.773 176.969 176.300 -0.174 0.000 1.278 61 D CA 0.599 54.539 54.000 -0.099 0.000 0.910 61 D CB 0.894 41.717 40.800 0.037 0.000 1.079 61 D HN 0.693 nan 8.370 nan 0.000 0.496 62 S N 2.358 117.811 115.700 -0.411 0.000 2.603 62 S HA 0.174 4.661 4.470 0.027 0.000 0.220 62 S C 0.873 175.451 174.600 -0.038 0.000 0.967 62 S CA -0.023 58.006 58.200 -0.286 0.000 0.920 62 S CB 0.282 63.252 63.200 -0.383 0.000 0.773 62 S HN 0.449 nan 8.310 nan 0.000 0.529 63 A N 2.539 125.345 122.820 -0.024 0.000 3.410 63 A HA 0.540 4.876 4.320 0.027 0.000 0.276 63 A C -2.413 175.192 177.584 0.034 0.000 0.995 63 A CA -1.287 50.759 52.037 0.015 0.000 0.934 63 A CB 0.276 19.273 19.000 -0.005 0.000 1.191 63 A HN 0.400 nan 8.150 nan 0.000 0.511 64 P HA 0.337 nan 4.420 nan 0.000 0.270 64 P C 0.374 177.712 177.300 0.062 0.000 1.227 64 P CA 0.151 63.298 63.100 0.078 0.000 0.788 64 P CB 0.792 32.566 31.700 0.123 0.000 0.926 65 A N 1.169 124.023 122.820 0.057 0.000 2.346 65 A HA 0.371 4.707 4.320 0.027 0.000 0.252 65 A C 1.091 178.705 177.584 0.049 0.000 1.089 65 A CA 0.186 52.251 52.037 0.045 0.000 0.797 65 A CB -0.457 18.567 19.000 0.039 0.000 1.047 65 A HN 0.640 nan 8.150 nan 0.000 0.494 66 T N -1.895 112.683 114.554 0.040 0.000 3.258 66 T HA 0.249 4.615 4.350 0.027 0.000 0.263 66 T C -0.217 174.503 174.700 0.033 0.000 0.983 66 T CA 0.335 62.459 62.100 0.040 0.000 0.907 66 T CB -0.396 68.493 68.868 0.035 0.000 1.096 66 T HN 0.643 nan 8.240 nan 0.000 0.556 67 D N 0.193 120.612 120.400 0.033 0.000 2.463 67 D HA 0.322 4.978 4.640 0.027 0.000 0.224 67 D C 1.554 177.870 176.300 0.027 0.000 1.174 67 D CA -0.149 53.867 54.000 0.027 0.000 0.829 67 D CB -0.415 40.400 40.800 0.024 0.000 0.993 67 D HN 0.446 nan 8.370 nan 0.000 0.497 68 G N -0.429 108.390 108.800 0.031 0.000 2.176 68 G HA2 -0.278 3.698 3.960 0.027 0.000 0.253 68 G HA3 -0.278 3.698 3.960 0.027 0.000 0.253 68 G C 0.395 175.312 174.900 0.029 0.000 0.979 68 G CA 0.173 45.289 45.100 0.027 0.000 0.641 68 G HN 0.415 nan 8.290 nan 0.000 0.530 69 S N 0.597 116.319 115.700 0.036 0.000 2.585 69 S HA 0.563 5.050 4.470 0.027 0.000 0.273 69 S C 1.181 175.812 174.600 0.052 0.000 1.339 69 S CA 0.143 58.367 58.200 0.041 0.000 1.028 69 S CB 1.311 64.538 63.200 0.044 0.000 0.906 69 S HN 1.202 nan 8.310 nan 0.000 0.528 70 G N 0.945 109.777 108.800 0.053 0.000 2.621 70 G HA2 0.396 4.373 3.960 0.027 0.000 0.271 70 G HA3 0.396 4.373 3.960 0.027 0.000 0.271 70 G C -0.634 174.338 174.900 0.121 0.000 1.236 70 G CA -0.474 44.667 45.100 0.067 0.000 0.958 70 G HN 0.584 nan 8.290 nan 0.000 0.512 71 T N 0.809 115.479 114.554 0.193 0.000 2.753 71 T HA 0.553 4.919 4.350 0.027 0.000 0.297 71 T C 0.569 175.399 174.700 0.217 0.000 0.981 71 T CA -0.023 62.219 62.100 0.236 0.000 0.956 71 T CB 1.089 70.170 68.868 0.356 0.000 0.936 71 T HN 0.807 nan 8.240 nan 0.000 0.463 72 A N 4.479 127.398 122.820 0.165 0.000 2.425 72 A HA 0.766 5.102 4.320 0.027 0.000 0.249 72 A C 0.136 177.828 177.584 0.180 0.000 1.084 72 A CA -0.398 51.726 52.037 0.145 0.000 0.781 72 A CB -0.097 18.961 19.000 0.097 0.000 1.019 72 A HN 0.989 nan 8.150 nan 0.000 0.490 73 L N -1.090 120.238 121.223 0.174 0.000 2.933 73 L HA 0.995 5.352 4.340 0.027 0.000 0.271 73 L C -0.311 176.662 176.870 0.172 0.000 1.071 73 L CA -0.571 54.396 54.840 0.211 0.000 0.938 73 L CB 1.444 43.663 42.059 0.266 0.000 1.534 73 L HN 1.309 nan 8.230 nan 0.000 0.396 74 G N -0.716 108.211 108.800 0.211 0.000 2.579 74 G HA2 0.595 4.572 3.960 0.027 0.000 0.292 74 G HA3 0.595 4.572 3.960 0.027 0.000 0.292 74 G C -2.554 172.494 174.900 0.247 0.000 1.484 74 G CA -0.084 45.079 45.100 0.106 0.000 0.813 74 G HN 1.402 nan 8.290 nan 0.000 0.515 75 W N -0.534 120.780 121.300 0.024 0.000 3.074 75 W HA 0.814 5.491 4.660 0.028 0.000 0.332 75 W C -1.051 175.500 176.519 0.054 0.000 1.253 75 W CA -1.235 56.090 57.345 -0.033 0.000 1.180 75 W CB 0.991 30.332 29.460 -0.199 0.000 1.445 75 W HN 0.618 nan 8.180 nan 0.000 0.573 76 T N 1.645 116.335 114.554 0.226 0.000 2.893 76 T HA 0.662 5.028 4.350 0.027 0.000 0.291 76 T C -1.524 173.216 174.700 0.068 0.000 1.028 76 T CA -0.684 61.474 62.100 0.097 0.000 0.995 76 T CB 1.911 70.784 68.868 0.008 0.000 1.051 76 T HN 0.467 nan 8.240 nan 0.000 0.470 77 V N 1.909 121.763 119.914 -0.101 0.000 2.524 77 V HA 0.712 4.849 4.120 0.027 0.000 0.297 77 V C -0.198 175.483 176.094 -0.689 0.000 1.035 77 V CA -1.014 61.039 62.300 -0.411 0.000 0.867 77 V CB 1.557 32.927 31.823 -0.755 0.000 1.004 77 V HN 1.117 nan 8.190 nan 0.000 0.426 78 A N 3.942 126.489 122.820 -0.455 0.000 2.289 78 A HA 0.582 4.918 4.320 0.027 0.000 0.298 78 A C -0.471 176.883 177.584 -0.383 0.000 1.208 78 A CA -0.429 51.399 52.037 -0.348 0.000 0.845 78 A CB 0.210 19.139 19.000 -0.117 0.000 1.125 78 A HN 0.930 nan 8.150 nan 0.000 0.517 79 W N 2.710 123.961 121.300 -0.082 0.000 1.435 79 W HA 0.316 4.991 4.660 0.025 0.000 0.471 79 W C 0.789 177.362 176.519 0.091 0.000 0.590 79 W CA 0.126 57.359 57.345 -0.187 0.000 2.419 79 W CB -0.006 29.267 29.460 -0.311 0.000 1.251 79 W HN 0.614 nan 8.180 nan 0.000 0.338 80 K N 2.706 123.345 120.400 0.398 0.000 2.513 80 K HA 0.235 4.571 4.320 0.027 0.000 0.251 80 K C -0.577 176.182 176.600 0.265 0.000 0.939 80 K CA -0.555 55.917 56.287 0.308 0.000 0.793 80 K CB 0.991 33.563 32.500 0.120 0.000 1.241 80 K HN 0.184 nan 8.250 nan 0.000 0.431 81 N N 1.481 120.267 118.700 0.143 0.000 3.439 81 N HA 0.240 4.996 4.740 0.027 0.000 0.343 81 N C -0.087 175.421 175.510 -0.003 0.000 1.597 81 N CA -0.716 52.325 53.050 -0.014 0.000 0.733 81 N CB 0.032 38.360 38.487 -0.265 0.000 1.973 81 N HN 0.399 nan 8.380 nan 0.000 0.646 82 N N -1.204 117.470 118.700 -0.042 0.000 2.550 82 N HA 0.005 4.762 4.740 0.027 0.000 0.186 82 N C 0.001 175.310 175.510 -0.336 0.000 1.110 82 N CA 0.834 53.763 53.050 -0.202 0.000 0.912 82 N CB -0.121 38.165 38.487 -0.336 0.000 0.968 82 N HN 0.497 nan 8.380 nan 0.000 0.448 83 Y N -0.248 120.029 120.300 -0.038 0.000 2.467 83 Y HA 0.340 4.906 4.550 0.026 0.000 0.259 83 Y C 0.601 176.510 175.900 0.015 0.000 1.084 83 Y CA -0.159 57.932 58.100 -0.014 0.000 1.275 83 Y CB 0.771 39.218 38.460 -0.022 0.000 1.208 83 Y HN -0.202 nan 8.280 nan 0.000 0.511 84 R N -0.077 120.533 120.500 0.184 0.000 2.739 84 R HA 0.410 4.766 4.340 0.027 0.000 0.271 84 R C -1.706 174.680 176.300 0.144 0.000 1.010 84 R CA -0.983 55.213 56.100 0.161 0.000 0.897 84 R CB 1.551 31.977 30.300 0.211 0.000 1.236 84 R HN -0.179 nan 8.270 nan 0.000 0.466 85 N N 0.160 118.887 118.700 0.046 0.000 2.500 85 N HA 0.308 5.064 4.740 0.027 0.000 0.291 85 N C -1.031 174.354 175.510 -0.208 0.000 1.092 85 N CA -0.259 52.738 53.050 -0.089 0.000 0.890 85 N CB 2.197 40.527 38.487 -0.261 0.000 1.466 85 N HN 0.758 nan 8.380 nan 0.000 0.507 86 A N 2.289 125.064 122.820 -0.076 0.000 2.345 86 A HA 0.172 4.508 4.320 0.027 0.000 0.225 86 A C 0.018 177.615 177.584 0.021 0.000 1.243 86 A CA 0.004 52.017 52.037 -0.039 0.000 0.875 86 A CB -0.494 18.496 19.000 -0.016 0.000 0.929 86 A HN 0.796 nan 8.150 nan 0.000 0.502 87 H N 0.638 119.767 119.070 0.099 0.000 2.604 87 H HA -0.157 4.418 4.556 0.032 0.000 0.321 87 H C 0.046 175.416 175.328 0.071 0.000 1.132 87 H CA 1.006 57.097 56.048 0.071 0.000 1.129 87 H CB -2.047 27.741 29.762 0.043 0.000 1.526 87 H HN 0.796 nan 8.280 nan 0.000 0.415 88 S N -1.776 114.035 115.700 0.186 0.000 2.588 88 S HA 0.904 5.390 4.470 0.027 0.000 0.269 88 S C -0.787 173.951 174.600 0.229 0.000 1.157 88 S CA -0.514 57.797 58.200 0.187 0.000 0.824 88 S CB 2.960 66.256 63.200 0.161 0.000 1.126 88 S HN 0.926 nan 8.310 nan 0.000 0.464 89 A N 0.633 123.544 122.820 0.151 0.000 2.520 89 A HA 0.846 5.183 4.320 0.027 0.000 0.298 89 A C -0.696 176.877 177.584 -0.019 0.000 1.051 89 A CA -0.710 51.310 52.037 -0.028 0.000 0.690 89 A CB 1.708 20.666 19.000 -0.070 0.000 1.281 89 A HN 0.857 nan 8.150 nan 0.000 0.402 90 T N 1.908 116.372 114.554 -0.150 0.000 2.841 90 T HA 0.732 5.098 4.350 0.027 0.000 0.283 90 T C -0.153 174.340 174.700 -0.345 0.000 1.000 90 T CA -0.109 61.827 62.100 -0.273 0.000 0.977 90 T CB 1.502 70.070 68.868 -0.499 0.000 0.979 90 T HN 1.081 nan 8.240 nan 0.000 0.446 91 T N 0.173 114.524 114.554 -0.337 0.000 2.824 91 T HA 0.613 4.979 4.350 0.027 0.000 0.282 91 T C -1.026 173.482 174.700 -0.320 0.000 0.993 91 T CA -0.850 61.113 62.100 -0.229 0.000 0.967 91 T CB 1.106 69.899 68.868 -0.125 0.000 0.960 91 T HN 0.544 nan 8.240 nan 0.000 0.441 92 W N 1.826 122.782 121.300 -0.574 0.000 2.520 92 W HA 0.597 5.276 4.660 0.030 0.000 0.323 92 W C 0.066 176.253 176.519 -0.554 0.000 1.062 92 W CA -0.842 56.124 57.345 -0.630 0.000 1.215 92 W CB 2.258 30.890 29.460 -1.381 0.000 1.340 92 W HN 0.726 nan 8.180 nan 0.000 0.516 93 S N 1.851 117.510 115.700 -0.068 0.000 2.532 93 S HA 0.871 5.358 4.470 0.027 0.000 0.299 93 S C -0.176 174.445 174.600 0.035 0.000 1.105 93 S CA 0.022 58.201 58.200 -0.034 0.000 1.018 93 S CB 1.416 64.603 63.200 -0.020 0.000 1.021 93 S HN 0.772 nan 8.310 nan 0.000 0.483 94 G N 2.729 111.569 108.800 0.067 0.000 2.450 94 G HA2 0.518 4.495 3.960 0.027 0.000 0.273 94 G HA3 0.518 4.495 3.960 0.027 0.000 0.273 94 G C -2.060 172.921 174.900 0.134 0.000 1.221 94 G CA -0.518 44.651 45.100 0.114 0.000 0.900 94 G HN 0.930 nan 8.290 nan 0.000 0.483 95 Q N -1.318 118.574 119.800 0.153 0.000 2.377 95 Q HA 0.614 4.971 4.340 0.027 0.000 0.279 95 Q C -1.972 174.136 176.000 0.180 0.000 1.049 95 Q CA -1.063 54.836 55.803 0.161 0.000 0.825 95 Q CB 2.585 31.395 28.738 0.120 0.000 1.401 95 Q HN 0.813 nan 8.270 nan 0.000 0.404 96 Y N 1.686 122.024 120.300 0.064 0.000 2.313 96 Y HA 0.548 5.114 4.550 0.027 0.000 0.332 96 Y C -1.460 174.492 175.900 0.087 0.000 1.071 96 Y CA -0.546 57.576 58.100 0.038 0.000 1.169 96 Y CB 1.369 39.828 38.460 -0.002 0.000 1.192 96 Y HN 0.481 nan 8.280 nan 0.000 0.487 97 V N 7.496 127.075 119.914 -0.558 0.000 2.350 97 V HA 0.532 4.669 4.120 0.027 0.000 0.285 97 V C 0.617 176.279 176.094 -0.720 0.000 1.014 97 V CA -0.422 61.594 62.300 -0.473 0.000 0.831 97 V CB 0.805 32.536 31.823 -0.154 0.000 1.000 97 V HN 1.070 nan 8.190 nan 0.000 0.433 98 G N 2.515 110.880 108.800 -0.725 0.000 2.588 98 G HA2 0.766 4.742 3.960 0.027 0.000 0.281 98 G HA3 0.766 4.742 3.960 0.027 0.000 0.281 98 G C 0.257 175.104 174.900 -0.088 0.000 1.236 98 G CA 0.233 45.125 45.100 -0.347 0.000 0.969 98 G HN 1.490 nan 8.290 nan 0.000 0.504 99 G N -2.032 106.776 108.800 0.014 0.000 2.316 99 G HA2 0.430 4.407 3.960 0.027 0.000 0.349 99 G HA3 0.430 4.407 3.960 0.027 0.000 0.349 99 G C 1.013 175.929 174.900 0.028 0.000 1.274 99 G CA 0.587 45.699 45.100 0.020 0.000 1.018 99 G HN 1.673 nan 8.290 nan 0.000 0.486 100 A N -0.314 122.518 122.820 0.020 0.000 1.881 100 A HA 0.038 4.374 4.320 0.027 0.000 0.219 100 A C 1.292 178.887 177.584 0.019 0.000 1.215 100 A CA 2.571 54.618 52.037 0.017 0.000 0.648 100 A CB -0.538 18.470 19.000 0.013 0.000 0.832 100 A HN 0.944 nan 8.150 nan 0.000 0.455 101 E N -0.125 120.091 120.200 0.026 0.000 3.170 101 E HA 0.549 4.915 4.350 0.027 0.000 0.212 101 E C -0.233 176.407 176.600 0.067 0.000 1.143 101 E CA -0.191 56.232 56.400 0.038 0.000 1.139 101 E CB 0.732 30.455 29.700 0.038 0.000 1.346 101 E HN 0.578 nan 8.360 nan 0.000 0.432 102 A N 3.033 125.902 122.820 0.081 0.000 2.536 102 A HA 0.297 4.633 4.320 0.027 0.000 0.234 102 A C 0.490 178.253 177.584 0.298 0.000 1.076 102 A CA 0.312 52.433 52.037 0.139 0.000 0.769 102 A CB 0.219 19.371 19.000 0.252 0.000 1.020 102 A HN 0.685 nan 8.150 nan 0.000 0.508 103 R N -0.231 120.468 120.500 0.331 0.000 2.712 103 R HA 0.683 5.039 4.340 0.027 0.000 0.272 103 R C -1.909 174.554 176.300 0.272 0.000 1.032 103 R CA -0.899 55.482 56.100 0.468 0.000 0.874 103 R CB 1.007 31.484 30.300 0.294 0.000 1.256 103 R HN 0.438 nan 8.270 nan 0.000 0.468 104 I N 1.599 122.329 120.570 0.266 0.000 2.410 104 I HA 0.310 4.496 4.170 0.027 0.000 0.286 104 I C -0.968 175.364 176.117 0.358 0.000 1.009 104 I CA -0.852 60.558 61.300 0.185 0.000 1.111 104 I CB 1.992 39.965 38.000 -0.047 0.000 1.262 104 I HN 0.590 nan 8.210 nan 0.000 0.443 105 N N 4.478 123.339 118.700 0.268 0.000 2.426 105 N HA 0.539 5.295 4.740 0.027 0.000 0.275 105 N C -0.477 175.203 175.510 0.284 0.000 1.019 105 N CA -0.429 52.780 53.050 0.264 0.000 0.941 105 N CB 1.673 40.257 38.487 0.162 0.000 1.123 105 N HN 0.624 nan 8.380 nan 0.000 0.486 106 T N -0.827 113.945 114.554 0.363 0.000 2.865 106 T HA 0.455 4.821 4.350 0.027 0.000 0.294 106 T C -1.060 173.824 174.700 0.308 0.000 1.119 106 T CA -0.905 61.407 62.100 0.352 0.000 1.007 106 T CB 1.870 71.056 68.868 0.531 0.000 1.225 106 T HN 0.301 nan 8.240 nan 0.000 0.515 107 Q N 0.680 120.598 119.800 0.196 0.000 2.359 107 Q HA 0.514 4.871 4.340 0.027 0.000 0.274 107 Q C -1.338 174.655 176.000 -0.011 0.000 1.074 107 Q CA -0.945 54.873 55.803 0.025 0.000 0.810 107 Q CB 2.636 31.352 28.738 -0.036 0.000 1.342 107 Q HN 0.847 nan 8.270 nan 0.000 0.427 108 W N 2.330 123.528 121.300 -0.170 0.000 2.975 108 W HA 0.764 5.438 4.660 0.024 0.000 0.342 108 W C -1.946 174.379 176.519 -0.323 0.000 1.168 108 W CA -1.091 56.008 57.345 -0.411 0.000 1.141 108 W CB 0.789 29.701 29.460 -0.914 0.000 1.445 108 W HN 0.431 nan 8.180 nan 0.000 0.560 109 L N 3.445 124.692 121.223 0.040 0.000 2.376 109 L HA 0.378 4.734 4.340 0.027 0.000 0.275 109 L C -0.930 175.989 176.870 0.081 0.000 0.987 109 L CA -0.971 53.888 54.840 0.032 0.000 0.828 109 L CB 1.845 43.872 42.059 -0.053 0.000 1.249 109 L HN 0.283 nan 8.230 nan 0.000 0.409 110 L N 3.352 124.684 121.223 0.181 0.000 2.294 110 L HA 0.577 4.933 4.340 0.027 0.000 0.283 110 L C -0.375 176.516 176.870 0.034 0.000 1.015 110 L CA 0.366 55.251 54.840 0.075 0.000 0.831 110 L CB 1.537 43.639 42.059 0.070 0.000 1.217 110 L HN 0.450 nan 8.230 nan 0.000 0.420 111 T N 3.248 117.810 114.554 0.013 0.000 2.794 111 T HA 0.587 4.954 4.350 0.027 0.000 0.280 111 T C -0.203 174.507 174.700 0.017 0.000 0.987 111 T CA -0.410 61.690 62.100 0.000 0.000 0.993 111 T CB 1.239 70.101 68.868 -0.009 0.000 0.939 111 T HN 0.649 nan 8.240 nan 0.000 0.449 112 S N 1.297 116.996 115.700 -0.001 0.000 2.549 112 S HA 0.659 5.145 4.470 0.027 0.000 0.297 112 S C 0.649 175.256 174.600 0.011 0.000 1.115 112 S CA -0.897 57.313 58.200 0.017 0.000 1.059 112 S CB 1.479 64.674 63.200 -0.007 0.000 1.046 112 S HN 0.908 nan 8.310 nan 0.000 0.506 113 G N 1.877 110.699 108.800 0.036 0.000 2.378 113 G HA2 0.464 4.441 3.960 0.027 0.000 0.255 113 G HA3 0.464 4.441 3.960 0.027 0.000 0.255 113 G C 0.062 174.954 174.900 -0.013 0.000 1.270 113 G CA -0.172 44.936 45.100 0.012 0.000 0.876 113 G HN 0.716 nan 8.290 nan 0.000 0.521 114 T N -1.140 113.401 114.554 -0.020 0.000 2.838 114 T HA 0.735 5.101 4.350 0.027 0.000 0.292 114 T C 0.460 175.152 174.700 -0.014 0.000 1.113 114 T CA -0.188 61.897 62.100 -0.025 0.000 1.008 114 T CB 1.444 70.290 68.868 -0.038 0.000 1.259 114 T HN 0.794 nan 8.240 nan 0.000 0.520 115 T N -1.404 113.147 114.554 -0.005 0.000 2.788 115 T HA 0.328 4.694 4.350 0.027 0.000 0.287 115 T C 1.142 175.856 174.700 0.024 0.000 1.007 115 T CA -0.382 61.722 62.100 0.007 0.000 1.005 115 T CB 0.760 69.636 68.868 0.013 0.000 1.012 115 T HN 0.837 nan 8.240 nan 0.000 0.530 116 E N 0.481 120.699 120.200 0.030 0.000 2.085 116 E HA -0.192 4.174 4.350 0.027 0.000 0.194 116 E C 2.386 179.033 176.600 0.077 0.000 0.994 116 E CA 1.208 57.635 56.400 0.045 0.000 0.801 116 E CB -0.572 29.149 29.700 0.035 0.000 0.743 116 E HN 0.811 nan 8.360 nan 0.000 0.453 117 A N 1.272 124.137 122.820 0.076 0.000 1.948 117 A HA -0.189 4.147 4.320 0.027 0.000 0.220 117 A C 1.697 179.405 177.584 0.206 0.000 1.177 117 A CA 1.685 53.790 52.037 0.112 0.000 0.636 117 A CB -0.331 18.719 19.000 0.082 0.000 0.815 117 A HN 0.259 nan 8.150 nan 0.000 0.449 118 N N -0.733 118.054 118.700 0.145 0.000 2.235 118 N HA 0.286 5.042 4.740 0.027 0.000 0.209 118 N C 1.304 176.804 175.510 -0.017 0.000 1.122 118 N CA 0.725 53.838 53.050 0.105 0.000 0.845 118 N CB 0.237 38.729 38.487 0.007 0.000 1.004 118 N HN 0.442 nan 8.380 nan 0.000 0.499 119 A N 1.144 124.012 122.820 0.080 0.000 2.019 119 A HA -0.132 4.204 4.320 0.027 0.000 0.219 119 A C 1.927 179.526 177.584 0.025 0.000 1.164 119 A CA 0.839 52.898 52.037 0.036 0.000 0.644 119 A CB -0.854 18.189 19.000 0.071 0.000 0.805 119 A HN 0.629 nan 8.150 nan 0.000 0.449 120 W N 1.301 122.598 121.300 -0.006 0.000 2.425 120 W HA -0.081 4.577 4.660 -0.004 0.000 0.277 120 W C 0.771 177.285 176.519 -0.008 0.000 1.231 120 W CA 1.248 58.589 57.345 -0.007 0.000 1.248 120 W CB -0.510 28.945 29.460 -0.008 0.000 1.117 120 W HN 0.490 nan 8.180 nan 0.000 0.568 121 K N 1.412 121.154 120.400 -1.096 0.000 2.699 121 K HA 0.256 4.592 4.320 0.027 0.000 0.210 121 K C 1.256 177.571 176.600 -0.475 0.000 1.076 121 K CA 0.582 56.258 56.287 -1.017 0.000 1.109 121 K CB -0.046 31.572 32.500 -1.471 0.000 0.862 121 K HN -0.020 nan 8.250 nan 0.000 0.470 122 S N -0.390 115.137 115.700 -0.289 0.000 2.496 122 S HA -0.001 4.486 4.470 0.027 0.000 0.224 122 S C 0.444 174.977 174.600 -0.111 0.000 0.996 122 S CA 0.005 58.108 58.200 -0.161 0.000 0.927 122 S CB -0.102 63.041 63.200 -0.095 0.000 0.774 122 S HN 0.212 nan 8.310 nan 0.000 0.524 123 T N 2.372 116.858 114.554 -0.113 0.000 2.841 123 T HA 0.612 4.978 4.350 0.027 0.000 0.285 123 T C -0.708 173.951 174.700 -0.069 0.000 0.991 123 T CA -0.618 61.441 62.100 -0.068 0.000 0.966 123 T CB 1.590 70.425 68.868 -0.053 0.000 0.962 123 T HN 0.175 nan 8.240 nan 0.000 0.438 124 L N 2.647 123.859 121.223 -0.018 0.000 2.344 124 L HA 0.842 5.199 4.340 0.027 0.000 0.272 124 L C -0.239 176.572 176.870 -0.098 0.000 1.035 124 L CA -1.074 53.758 54.840 -0.014 0.000 0.807 124 L CB 1.658 43.784 42.059 0.112 0.000 1.237 124 L HN 0.341 nan 8.230 nan 0.000 0.442 125 V N 1.131 120.858 119.914 -0.312 0.000 2.789 125 V HA 0.981 5.117 4.120 0.027 0.000 0.311 125 V C -0.260 175.217 176.094 -1.028 0.000 1.073 125 V CA 0.177 62.111 62.300 -0.609 0.000 0.921 125 V CB 1.756 33.371 31.823 -0.346 0.000 1.009 125 V HN 0.866 nan 8.190 nan 0.000 0.426 126 G N 4.072 111.831 108.800 -1.735 0.000 2.634 126 G HA2 0.713 4.689 3.960 0.027 0.000 0.309 126 G HA3 0.713 4.689 3.960 0.027 0.000 0.309 126 G C -1.575 172.615 174.900 -1.183 0.000 1.299 126 G CA -0.114 44.074 45.100 -1.521 0.000 0.798 126 G HN 1.550 nan 8.290 nan 0.000 0.490 127 H N -1.670 117.116 119.070 -0.474 0.000 3.012 127 H HA 0.823 5.396 4.556 0.028 0.000 0.367 127 H C -1.953 173.565 175.328 0.318 0.000 1.211 127 H CA -0.957 55.056 56.048 -0.058 0.000 1.139 127 H CB 2.676 32.413 29.762 -0.043 0.000 1.838 127 H HN 0.341 nan 8.280 nan 0.000 0.550 128 D N 1.025 121.743 120.400 0.530 0.000 2.857 128 D HA 0.353 5.009 4.640 0.027 0.000 0.227 128 D C -0.853 175.611 176.300 0.273 0.000 1.192 128 D CA -0.455 53.766 54.000 0.368 0.000 0.857 128 D CB 2.806 43.871 40.800 0.442 0.000 1.645 128 D HN 0.630 nan 8.370 nan 0.000 0.482 129 T N 1.976 116.583 114.554 0.087 0.000 2.786 129 T HA 0.498 4.865 4.350 0.027 0.000 0.283 129 T C -0.521 174.211 174.700 0.053 0.000 0.992 129 T CA -0.410 61.794 62.100 0.174 0.000 0.954 129 T CB 0.323 69.297 68.868 0.177 0.000 0.934 129 T HN 0.062 nan 8.240 nan 0.000 0.440 130 F N 2.141 122.298 119.950 0.345 0.000 2.458 130 F HA 0.696 5.239 4.527 0.026 0.000 0.330 130 F C 1.102 177.208 175.800 0.511 0.000 1.082 130 F CA -0.704 57.538 58.000 0.404 0.000 0.995 130 F CB 1.917 41.162 39.000 0.409 0.000 1.170 130 F HN 0.513 nan 8.300 nan 0.000 0.478 131 T N -2.158 112.799 114.554 0.671 0.000 2.883 131 T HA 0.417 4.783 4.350 0.027 0.000 0.296 131 T C 0.015 174.838 174.700 0.204 0.000 1.117 131 T CA -1.076 61.306 62.100 0.469 0.000 1.006 131 T CB 2.045 71.067 68.868 0.256 0.000 1.191 131 T HN 0.585 nan 8.240 nan 0.000 0.508 132 K N 0.110 120.423 120.400 -0.145 0.000 2.444 132 K HA 0.326 4.662 4.320 0.027 0.000 0.193 132 K C -0.105 176.479 176.600 -0.026 0.000 1.024 132 K CA 0.030 56.113 56.287 -0.341 0.000 1.077 132 K CB 0.362 32.522 32.500 -0.566 0.000 0.833 132 K HN 0.344 nan 8.250 nan 0.000 0.517 133 V N 2.130 122.058 119.914 0.023 0.000 2.370 133 V HA 0.128 4.264 4.120 0.027 0.000 0.283 133 V C -0.007 175.991 176.094 -0.159 0.000 1.023 133 V CA -1.077 61.190 62.300 -0.054 0.000 0.857 133 V CB 1.374 33.170 31.823 -0.045 0.000 0.985 133 V HN 0.073 nan 8.190 nan 0.000 0.443 134 K N 7.105 127.227 120.400 -0.463 0.000 2.320 134 K HA 0.094 4.430 4.320 0.027 0.000 0.273 134 K C -1.676 174.742 176.600 -0.304 0.000 1.146 134 K CA -0.647 55.206 56.287 -0.722 0.000 1.144 134 K CB 0.209 32.271 32.500 -0.731 0.000 0.878 134 K HN 0.566 nan 8.250 nan 0.000 0.458 135 P HA 0.000 nan 4.420 nan 0.000 0.216 135 P CA 0.000 63.055 63.100 -0.074 0.000 0.800 135 P CB 0.000 31.697 31.700 -0.005 0.000 0.726