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 3fik_1_I DATA FIRST_RESID 1 DATA SEQUENCE AKKVQAYVKL QVAAGMANPS PPVGPALGQQ GVNIMEFCKA FNAKTDSIEK DATA SEQUENCE GLPIPVVITV YADRSFTFVT KTPPAAVLLK KAAGIKSGSG KPNKDKVGKI DATA SEQUENCE SRAQLQEIAQ TKAADMTGAD IEAMTRSIEG TARSMGLVVE D 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.590 177.584 0.010 0.000 1.274 1 A CA 0.000 52.043 52.037 0.010 0.000 0.836 1 A CB 0.000 19.007 19.000 0.012 0.000 0.831 2 K N -0.366 120.039 120.400 0.009 0.000 2.527 2 K HA 0.744 5.064 4.320 -0.000 0.000 0.260 2 K C -1.062 175.542 176.600 0.007 0.000 0.937 2 K CA -0.445 55.848 56.287 0.011 0.000 0.826 2 K CB 1.843 34.354 32.500 0.019 0.000 1.359 2 K HN 0.202 nan 8.250 nan 0.000 0.434 3 K N 0.277 120.680 120.400 0.004 0.000 2.868 3 K HA -0.035 4.285 4.320 -0.000 0.000 0.206 3 K C -1.324 175.275 176.600 -0.003 0.000 1.289 3 K CA 0.109 56.398 56.287 0.003 0.000 0.642 3 K CB -1.361 31.143 32.500 0.006 0.000 2.300 3 K HN 0.402 nan 8.250 nan 0.000 0.578 4 V N 0.763 120.671 119.914 -0.009 0.000 3.181 4 V HA 0.219 4.339 4.120 -0.000 0.000 0.308 4 V C -0.184 175.895 176.094 -0.026 0.000 1.214 4 V CA -1.138 61.153 62.300 -0.014 0.000 1.053 4 V CB 2.114 33.928 31.823 -0.015 0.000 1.069 4 V HN 0.223 nan 8.190 nan 0.000 0.441 5 Q N 1.300 121.083 119.800 -0.029 0.000 2.310 5 Q HA 0.403 4.743 4.340 -0.000 0.000 0.315 5 Q C 0.092 176.039 176.000 -0.088 0.000 1.081 5 Q CA 0.957 56.735 55.803 -0.042 0.000 0.981 5 Q CB 0.333 29.051 28.738 -0.032 0.000 1.184 5 Q HN 1.034 nan 8.270 nan 0.000 0.389 6 A N 1.385 124.136 122.820 -0.115 0.000 3.092 6 A HA 0.332 4.652 4.320 -0.000 0.000 0.281 6 A C -1.835 175.651 177.584 -0.163 0.000 1.016 6 A CA -0.924 50.957 52.037 -0.261 0.000 0.556 6 A CB 0.026 18.823 19.000 -0.338 0.000 1.597 6 A HN 0.495 nan 8.150 nan 0.000 0.752 7 Y N 0.720 121.046 120.300 0.042 0.000 2.597 7 Y HA 0.361 4.911 4.550 -0.000 0.000 0.336 7 Y C 1.367 177.295 175.900 0.047 0.000 1.216 7 Y CA 0.136 58.265 58.100 0.049 0.000 1.463 7 Y CB -0.137 38.354 38.460 0.051 0.000 1.303 7 Y HN 0.810 nan 8.280 nan 0.000 0.576 8 V N 0.495 120.544 119.914 0.224 0.000 3.264 8 V HA 0.496 4.616 4.120 -0.000 0.000 0.304 8 V C -0.269 175.902 176.094 0.129 0.000 1.086 8 V CA -1.381 61.001 62.300 0.137 0.000 1.090 8 V CB 0.945 32.841 31.823 0.121 0.000 1.112 8 V HN 0.740 nan 8.190 nan 0.000 0.472 9 K N 2.028 122.483 120.400 0.093 0.000 2.464 9 K HA 0.851 5.171 4.320 -0.000 0.000 0.253 9 K C -1.533 175.107 176.600 0.067 0.000 0.933 9 K CA -0.608 55.728 56.287 0.082 0.000 0.801 9 K CB 2.275 34.818 32.500 0.071 0.000 1.271 9 K HN 0.678 nan 8.250 nan 0.000 0.430 10 L N 1.605 122.867 121.223 0.065 0.000 2.556 10 L HA 0.290 4.630 4.340 -0.000 0.000 0.257 10 L C -1.344 175.557 176.870 0.052 0.000 0.955 10 L CA -0.825 54.048 54.840 0.056 0.000 0.850 10 L CB 2.740 44.835 42.059 0.061 0.000 1.398 10 L HN 0.526 nan 8.230 nan 0.000 0.412 11 Q N 2.064 121.888 119.800 0.041 0.000 2.425 11 Q HA 0.538 4.878 4.340 -0.000 0.000 0.254 11 Q C -1.074 174.944 176.000 0.030 0.000 1.032 11 Q CA -0.355 55.469 55.803 0.035 0.000 0.798 11 Q CB 2.809 31.564 28.738 0.028 0.000 1.210 11 Q HN 0.292 nan 8.270 nan 0.000 0.491 12 V N 1.395 121.330 119.914 0.034 0.000 2.769 12 V HA 0.688 4.808 4.120 -0.000 0.000 0.312 12 V C -0.518 175.586 176.094 0.017 0.000 1.058 12 V CA -0.694 61.621 62.300 0.026 0.000 0.952 12 V CB 1.980 33.823 31.823 0.033 0.000 1.019 12 V HN 0.842 nan 8.190 nan 0.000 0.445 13 A N 3.659 126.481 122.820 0.004 0.000 2.409 13 A HA 0.617 4.937 4.320 -0.000 0.000 0.267 13 A C 0.906 178.484 177.584 -0.009 0.000 1.127 13 A CA 0.404 52.439 52.037 -0.003 0.000 0.795 13 A CB 0.773 19.767 19.000 -0.009 0.000 1.061 13 A HN 1.453 nan 8.150 nan 0.000 0.502 14 A N 2.513 125.327 122.820 -0.010 0.000 2.275 14 A HA 0.378 4.698 4.320 -0.000 0.000 0.212 14 A C 1.851 179.420 177.584 -0.025 0.000 1.201 14 A CA 0.953 52.978 52.037 -0.020 0.000 0.843 14 A CB -0.395 18.596 19.000 -0.015 0.000 0.873 14 A HN 1.171 nan 8.150 nan 0.000 0.492 15 G N 0.056 108.844 108.800 -0.020 0.000 2.422 15 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.218 15 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.218 15 G C 0.798 175.682 174.900 -0.028 0.000 1.140 15 G CA 0.291 45.378 45.100 -0.021 0.000 0.775 15 G HN 0.509 nan 8.290 nan 0.000 0.545 16 M N 1.054 120.635 119.600 -0.031 0.000 2.120 16 M HA 0.459 4.939 4.480 -0.000 0.000 0.354 16 M C 1.603 177.872 176.300 -0.050 0.000 1.287 16 M CA -0.426 54.850 55.300 -0.039 0.000 1.103 16 M CB 1.856 34.432 32.600 -0.040 0.000 1.623 16 M HN 0.048 nan 8.290 nan 0.000 0.471 17 A N 3.944 126.732 122.820 -0.053 0.000 1.940 17 A HA -0.083 4.237 4.320 -0.000 0.000 0.219 17 A C 0.724 178.258 177.584 -0.083 0.000 1.176 17 A CA 1.393 53.391 52.037 -0.065 0.000 0.631 17 A CB -0.173 18.793 19.000 -0.057 0.000 0.814 17 A HN 0.863 nan 8.150 nan 0.000 0.446 18 N N 0.029 118.681 118.700 -0.079 0.000 2.399 18 N HA 0.361 5.101 4.740 -0.000 0.000 0.284 18 N C -3.280 172.179 175.510 -0.084 0.000 1.025 18 N CA -1.265 51.729 53.050 -0.093 0.000 0.885 18 N CB 1.716 40.145 38.487 -0.096 0.000 1.339 18 N HN -0.037 nan 8.380 nan 0.000 0.487 19 P HA 0.188 nan 4.420 nan 0.000 0.267 19 P C -0.052 177.191 177.300 -0.095 0.000 1.209 19 P CA 0.175 63.231 63.100 -0.073 0.000 0.763 19 P CB 0.913 32.578 31.700 -0.058 0.000 0.816 20 S N 3.112 118.763 115.700 -0.081 0.000 2.692 20 S HA 0.151 4.621 4.470 -0.000 0.000 0.269 20 S C -1.195 173.363 174.600 -0.070 0.000 1.080 20 S CA 0.165 58.312 58.200 -0.088 0.000 1.058 20 S CB -0.813 62.340 63.200 -0.079 0.000 0.982 20 S HN 0.391 nan 8.310 nan 0.000 0.534 21 P HA 0.111 nan 4.420 nan 0.000 0.218 21 P C -1.828 175.447 177.300 -0.042 0.000 1.152 21 P CA 1.062 64.136 63.100 -0.044 0.000 0.826 21 P CB -0.597 31.083 31.700 -0.034 0.000 0.790 22 P HA 0.122 nan 4.420 nan 0.000 0.276 22 P C 0.646 177.923 177.300 -0.039 0.000 1.585 22 P CA 0.215 63.296 63.100 -0.032 0.000 1.162 22 P CB 0.279 31.967 31.700 -0.021 0.000 1.556 23 V N -4.150 115.724 119.914 -0.065 0.000 3.647 23 V HA 0.378 4.498 4.120 -0.000 0.000 0.279 23 V C 1.731 177.778 176.094 -0.078 0.000 1.314 23 V CA 0.983 63.231 62.300 -0.088 0.000 1.125 23 V CB -0.532 31.194 31.823 -0.160 0.000 0.907 23 V HN 0.038 nan 8.190 nan 0.000 0.434 24 G N 1.345 110.110 108.800 -0.058 0.000 2.551 24 G HA2 0.044 4.004 3.960 -0.000 0.000 0.214 24 G HA3 0.044 4.004 3.960 -0.000 0.000 0.214 24 G C -0.131 174.751 174.900 -0.029 0.000 1.250 24 G CA 1.036 46.107 45.100 -0.048 0.000 0.825 24 G HN 0.543 nan 8.290 nan 0.000 0.549 25 P HA -0.135 nan 4.420 nan 0.000 0.216 25 P C 2.221 179.520 177.300 -0.001 0.000 1.154 25 P CA 2.144 65.239 63.100 -0.008 0.000 0.865 25 P CB -0.202 31.494 31.700 -0.006 0.000 0.789 26 A N -0.391 122.429 122.820 -0.001 0.000 1.870 26 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 26 A C 2.024 179.623 177.584 0.025 0.000 1.224 26 A CA 2.206 54.251 52.037 0.015 0.000 0.650 26 A CB -1.677 17.332 19.000 0.015 0.000 0.836 26 A HN 0.198 nan 8.150 nan 0.000 0.454 27 L N -0.797 120.428 121.223 0.003 0.000 2.607 27 L HA 0.178 4.518 4.340 -0.000 0.000 0.228 27 L C 2.400 179.276 176.870 0.010 0.000 1.123 27 L CA 0.281 55.129 54.840 0.013 0.000 0.890 27 L CB -0.336 41.706 42.059 -0.029 0.000 1.103 27 L HN 0.477 nan 8.230 nan 0.000 0.468 28 G N -0.291 108.511 108.800 0.003 0.000 2.448 28 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.219 28 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.219 28 G C 1.510 176.420 174.900 0.018 0.000 1.127 28 G CA 0.301 45.405 45.100 0.006 0.000 0.766 28 G HN 0.251 nan 8.290 nan 0.000 0.552 29 Q N 0.193 120.009 119.800 0.027 0.000 2.050 29 Q HA -0.087 4.253 4.340 -0.000 0.000 0.202 29 Q C 2.371 178.396 176.000 0.041 0.000 0.980 29 Q CA 1.350 57.171 55.803 0.030 0.000 0.840 29 Q CB -0.271 28.492 28.738 0.042 0.000 0.898 29 Q HN 0.603 nan 8.270 nan 0.000 0.424 30 Q N -1.395 118.449 119.800 0.074 0.000 2.319 30 Q HA 0.224 4.564 4.340 -0.000 0.000 0.202 30 Q C 0.719 176.777 176.000 0.096 0.000 0.896 30 Q CA 0.386 56.254 55.803 0.109 0.000 0.942 30 Q CB 0.857 29.707 28.738 0.187 0.000 1.083 30 Q HN 0.556 nan 8.270 nan 0.000 0.510 31 G N 0.409 109.248 108.800 0.065 0.000 2.205 31 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.261 31 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.261 31 G C 0.282 175.223 174.900 0.068 0.000 0.980 31 G CA 0.160 45.297 45.100 0.062 0.000 0.632 31 G HN 0.240 nan 8.290 nan 0.000 0.533 32 V N 1.124 121.079 119.914 0.069 0.000 2.637 32 V HA 0.326 4.446 4.120 -0.000 0.000 0.296 32 V C 0.986 177.065 176.094 -0.026 0.000 1.046 32 V CA -0.231 62.086 62.300 0.028 0.000 1.066 32 V CB 1.281 33.107 31.823 0.004 0.000 0.968 32 V HN 0.454 nan 8.190 nan 0.000 0.483 33 N N 3.564 122.234 118.700 -0.049 0.000 2.458 33 N HA 0.090 4.830 4.740 -0.000 0.000 0.258 33 N C 0.931 176.362 175.510 -0.132 0.000 1.219 33 N CA -0.249 52.764 53.050 -0.062 0.000 0.902 33 N CB 0.571 39.041 38.487 -0.029 0.000 1.076 33 N HN 0.503 nan 8.380 nan 0.000 0.455 34 I N 1.675 122.174 120.570 -0.118 0.000 2.353 34 I HA -0.056 4.114 4.170 -0.000 0.000 0.248 34 I C 0.379 176.364 176.117 -0.221 0.000 1.119 34 I CA 1.192 62.404 61.300 -0.148 0.000 1.417 34 I CB -0.527 37.417 38.000 -0.093 0.000 1.078 34 I HN 0.545 nan 8.210 nan 0.000 0.421 35 M N 0.164 119.652 119.600 -0.187 0.000 2.125 35 M HA 0.290 4.770 4.480 -0.000 0.000 0.321 35 M C 0.546 176.728 176.300 -0.197 0.000 0.983 35 M CA 0.231 55.403 55.300 -0.214 0.000 0.934 35 M CB 1.811 34.328 32.600 -0.138 0.000 1.542 35 M HN 0.146 nan 8.290 nan 0.000 0.424 36 E N 2.336 122.371 120.200 -0.275 0.000 2.439 36 E HA 0.068 4.418 4.350 -0.000 0.000 0.185 36 E C -0.262 176.369 176.600 0.051 0.000 0.959 36 E CA 0.333 56.670 56.400 -0.105 0.000 1.481 36 E CB 0.812 30.461 29.700 -0.086 0.000 2.277 36 E HN 0.626 nan 8.360 nan 0.000 0.950 37 F N -3.117 116.742 119.950 -0.152 0.000 3.196 37 F HA 0.348 4.875 4.527 -0.000 0.000 0.379 37 F C 0.332 176.040 175.800 -0.154 0.000 1.175 37 F CA -0.581 57.312 58.000 -0.178 0.000 0.940 37 F CB -0.303 38.416 39.000 -0.468 0.000 1.548 37 F HN -0.066 nan 8.300 nan 0.000 0.508 38 C N 3.064 122.116 119.300 -0.414 0.000 2.319 38 C HA 0.391 4.851 4.460 -0.000 0.000 0.350 38 C C 1.356 176.242 174.990 -0.174 0.000 1.326 38 C CA 0.205 59.016 59.018 -0.344 0.000 1.737 38 C CB -1.544 25.927 27.740 -0.449 0.000 1.988 38 C HN 0.545 nan 8.230 nan 0.000 0.582 39 K N -1.626 118.717 120.400 -0.094 0.000 2.582 39 K HA 0.254 4.574 4.320 -0.000 0.000 0.191 39 K C 0.274 176.864 176.600 -0.017 0.000 1.593 39 K CA 0.790 57.043 56.287 -0.058 0.000 1.040 39 K CB -0.738 31.729 32.500 -0.055 0.000 1.374 39 K HN 0.238 nan 8.250 nan 0.000 0.608 40 A N 0.954 123.786 122.820 0.021 0.000 1.780 40 A HA 0.357 4.677 4.320 -0.000 0.000 0.178 40 A C 1.460 179.113 177.584 0.115 0.000 2.054 40 A CA 0.320 52.404 52.037 0.078 0.000 1.289 40 A CB -0.766 18.306 19.000 0.119 0.000 0.942 40 A HN 0.024 nan 8.150 nan 0.000 0.659 41 F N 2.128 122.091 119.950 0.020 0.000 2.010 41 F HA -0.192 4.335 4.527 -0.000 0.000 0.296 41 F C 1.841 177.639 175.800 -0.003 0.000 1.146 41 F CA 2.465 60.467 58.000 0.004 0.000 1.181 41 F CB -0.507 38.430 39.000 -0.106 0.000 0.965 41 F HN 0.241 nan 8.300 nan 0.000 0.480 42 N N 0.830 119.346 118.700 -0.306 0.000 2.430 42 N HA -0.159 4.581 4.740 -0.000 0.000 0.186 42 N C 1.834 177.154 175.510 -0.317 0.000 1.032 42 N CA 1.079 53.879 53.050 -0.417 0.000 0.893 42 N CB -0.572 37.836 38.487 -0.132 0.000 0.957 42 N HN 0.511 nan 8.380 nan 0.000 0.442 43 A N 1.963 124.658 122.820 -0.209 0.000 1.841 43 A HA -0.169 4.151 4.320 -0.000 0.000 0.214 43 A C 1.989 179.489 177.584 -0.140 0.000 1.195 43 A CA 1.637 53.593 52.037 -0.135 0.000 0.611 43 A CB -0.347 18.606 19.000 -0.078 0.000 0.835 43 A HN 0.489 nan 8.150 nan 0.000 0.443 44 K N -1.130 119.178 120.400 -0.153 0.000 2.487 44 K HA 0.098 4.418 4.320 -0.000 0.000 0.192 44 K C 0.739 177.253 176.600 -0.145 0.000 1.027 44 K CA 1.319 57.537 56.287 -0.116 0.000 1.054 44 K CB -0.076 32.382 32.500 -0.071 0.000 0.824 44 K HN 0.281 nan 8.250 nan 0.000 0.510 45 T N 0.706 115.107 114.554 -0.255 0.000 2.990 45 T HA 0.054 4.404 4.350 -0.000 0.000 0.250 45 T C 0.383 174.978 174.700 -0.175 0.000 1.041 45 T CA 0.050 61.998 62.100 -0.255 0.000 1.010 45 T CB 0.236 68.767 68.868 -0.561 0.000 1.003 45 T HN 0.188 nan 8.240 nan 0.000 0.499 46 D N 1.325 121.629 120.400 -0.162 0.000 2.427 46 D HA 0.261 4.901 4.640 -0.000 0.000 0.224 46 D C 0.763 177.019 176.300 -0.074 0.000 1.157 46 D CA 0.162 54.101 54.000 -0.101 0.000 0.828 46 D CB 0.580 41.321 40.800 -0.098 0.000 0.974 46 D HN 0.220 nan 8.370 nan 0.000 0.498 47 S N -0.574 115.082 115.700 -0.073 0.000 2.632 47 S HA 0.201 4.671 4.470 -0.000 0.000 0.237 47 S C 1.882 176.458 174.600 -0.039 0.000 1.037 47 S CA -0.351 57.818 58.200 -0.052 0.000 1.009 47 S CB 0.867 64.037 63.200 -0.050 0.000 0.974 47 S HN 0.178 nan 8.310 nan 0.000 0.544 48 I N 2.100 122.646 120.570 -0.041 0.000 2.353 48 I HA -0.014 4.156 4.170 -0.000 0.000 0.248 48 I C 0.894 177.000 176.117 -0.018 0.000 1.119 48 I CA 0.894 62.179 61.300 -0.024 0.000 1.417 48 I CB 0.165 38.154 38.000 -0.018 0.000 1.078 48 I HN 0.299 nan 8.210 nan 0.000 0.421 49 E N 1.017 121.203 120.200 -0.022 0.000 2.390 49 E HA 0.489 4.839 4.350 -0.000 0.000 0.280 49 E C -1.406 175.183 176.600 -0.019 0.000 0.992 49 E CA -0.872 55.519 56.400 -0.015 0.000 0.790 49 E CB 2.213 31.909 29.700 -0.007 0.000 1.248 49 E HN 0.004 nan 8.360 nan 0.000 0.447 50 K N -0.407 119.984 120.400 -0.015 0.000 2.443 50 K HA 0.662 4.982 4.320 -0.000 0.000 0.251 50 K C 0.217 176.811 176.600 -0.010 0.000 0.972 50 K CA -0.618 55.659 56.287 -0.016 0.000 0.833 50 K CB 2.025 34.515 32.500 -0.018 0.000 1.317 50 K HN 0.828 nan 8.250 nan 0.000 0.441 51 G N 0.638 109.432 108.800 -0.009 0.000 2.157 51 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.248 51 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.248 51 G C -0.344 174.555 174.900 -0.002 0.000 0.979 51 G CA 0.110 45.207 45.100 -0.005 0.000 0.650 51 G HN 0.320 nan 8.290 nan 0.000 0.529 52 L N 0.228 121.451 121.223 -0.001 0.000 2.469 52 L HA 0.643 4.983 4.340 -0.000 0.000 0.256 52 L C -2.274 174.599 176.870 0.005 0.000 1.006 52 L CA -2.357 52.485 54.840 0.003 0.000 0.832 52 L CB 2.812 44.875 42.059 0.006 0.000 1.421 52 L HN -0.056 nan 8.230 nan 0.000 0.410 53 P HA 0.392 nan 4.420 nan 0.000 0.283 53 P C -1.345 175.968 177.300 0.021 0.000 1.278 53 P CA -0.493 62.616 63.100 0.014 0.000 0.834 53 P CB 2.188 33.898 31.700 0.016 0.000 1.150 54 I N 1.029 121.616 120.570 0.029 0.000 2.436 54 I HA 0.383 4.553 4.170 -0.000 0.000 0.289 54 I C -2.744 173.408 176.117 0.059 0.000 1.010 54 I CA -3.293 58.033 61.300 0.044 0.000 1.098 54 I CB 2.515 40.543 38.000 0.047 0.000 1.266 54 I HN 0.067 nan 8.210 nan 0.000 0.434 55 P HA 0.132 nan 4.420 nan 0.000 0.276 55 P C -0.997 176.359 177.300 0.093 0.000 1.264 55 P CA -0.109 63.032 63.100 0.069 0.000 0.769 55 P CB 0.802 32.537 31.700 0.058 0.000 0.840 56 V N 2.461 122.439 119.914 0.107 0.000 2.459 56 V HA 0.591 4.711 4.120 -0.000 0.000 0.295 56 V C -0.307 175.862 176.094 0.125 0.000 1.029 56 V CA -0.904 61.482 62.300 0.142 0.000 0.874 56 V CB 2.067 34.001 31.823 0.186 0.000 0.985 56 V HN 0.115 nan 8.190 nan 0.000 0.438 57 V N 6.001 125.983 119.914 0.114 0.000 2.378 57 V HA 0.482 4.602 4.120 -0.000 0.000 0.288 57 V C -0.312 175.828 176.094 0.077 0.000 1.016 57 V CA -0.390 61.968 62.300 0.097 0.000 0.840 57 V CB 1.373 33.238 31.823 0.071 0.000 0.994 57 V HN 0.753 nan 8.190 nan 0.000 0.431 58 I N 3.939 124.574 120.570 0.109 0.000 2.321 58 I HA 0.417 4.587 4.170 -0.000 0.000 0.291 58 I C 0.366 176.462 176.117 -0.035 0.000 0.998 58 I CA -0.071 61.285 61.300 0.094 0.000 1.227 58 I CB 1.160 39.310 38.000 0.250 0.000 1.368 58 I HN 0.581 nan 8.210 nan 0.000 0.466 59 T N 6.308 120.674 114.554 -0.312 0.000 2.847 59 T HA 0.469 4.819 4.350 -0.000 0.000 0.291 59 T C -0.818 173.486 174.700 -0.660 0.000 0.998 59 T CA -0.416 61.180 62.100 -0.840 0.000 0.967 59 T CB 1.185 69.478 68.868 -0.957 0.000 0.954 59 T HN 0.398 nan 8.240 nan 0.000 0.441 60 V N 7.069 126.826 119.914 -0.261 0.000 2.644 60 V HA 0.689 4.809 4.120 -0.000 0.000 0.295 60 V C -1.284 174.703 176.094 -0.179 0.000 1.053 60 V CA -0.181 62.029 62.300 -0.149 0.000 0.987 60 V CB 0.633 32.596 31.823 0.235 0.000 1.006 60 V HN 0.872 nan 8.190 nan 0.000 0.472 61 Y N 3.438 123.711 120.300 -0.045 0.000 2.675 61 Y HA 0.687 5.237 4.550 -0.000 0.000 0.328 61 Y C 0.996 176.879 175.900 -0.029 0.000 1.092 61 Y CA -0.854 57.217 58.100 -0.048 0.000 1.190 61 Y CB 1.102 39.480 38.460 -0.136 0.000 1.350 61 Y HN 0.556 nan 8.280 nan 0.000 0.525 62 A N -0.423 122.498 122.820 0.169 0.000 2.259 62 A HA 0.028 4.348 4.320 -0.000 0.000 0.208 62 A C 0.945 178.557 177.584 0.047 0.000 1.201 62 A CA 0.678 52.765 52.037 0.083 0.000 0.824 62 A CB -0.679 18.357 19.000 0.060 0.000 0.838 62 A HN 0.773 nan 8.150 nan 0.000 0.485 63 D N -0.693 119.736 120.400 0.049 0.000 2.333 63 D HA -0.013 4.627 4.640 -0.000 0.000 0.208 63 D C 0.507 176.774 176.300 -0.056 0.000 0.984 63 D CA 0.301 54.301 54.000 -0.000 0.000 0.873 63 D CB 0.086 40.891 40.800 0.009 0.000 0.935 63 D HN 0.278 nan 8.370 nan 0.000 0.521 64 R N 0.647 121.091 120.500 -0.092 0.000 3.209 64 R HA -0.156 4.184 4.340 -0.000 0.000 0.252 64 R C -1.409 174.583 176.300 -0.514 0.000 0.958 64 R CA 0.150 56.141 56.100 -0.183 0.000 0.651 64 R CB -2.140 28.154 30.300 -0.010 0.000 1.142 64 R HN 0.004 nan 8.270 nan 0.000 0.441 65 S N -0.157 115.025 115.700 -0.864 0.000 2.705 65 S HA 0.955 5.425 4.470 -0.000 0.000 0.280 65 S C -1.249 172.244 174.600 -1.845 0.000 1.174 65 S CA -0.186 57.195 58.200 -1.365 0.000 0.823 65 S CB 1.420 64.350 63.200 -0.450 0.000 1.162 65 S HN 0.346 nan 8.310 nan 0.000 0.487 66 F N -0.714 118.875 119.950 -0.601 0.000 2.741 66 F HA 0.701 5.228 4.527 -0.000 0.000 0.311 66 F C -0.296 174.918 175.800 -0.976 0.000 1.149 66 F CA -0.791 56.651 58.000 -0.929 0.000 0.930 66 F CB 1.437 40.026 39.000 -0.686 0.000 1.312 66 F HN 0.410 nan 8.300 nan 0.000 0.450 67 T N 0.302 114.342 114.554 -0.857 0.000 2.883 67 T HA 0.563 4.913 4.350 -0.000 0.000 0.301 67 T C -0.741 173.499 174.700 -0.768 0.000 1.158 67 T CA -0.313 61.182 62.100 -1.008 0.000 1.007 67 T CB 1.809 70.411 68.868 -0.443 0.000 1.186 67 T HN 0.496 nan 8.240 nan 0.000 0.499 68 F N -0.069 119.686 119.950 -0.325 0.000 2.784 68 F HA 0.406 4.933 4.527 -0.000 0.000 0.316 68 F C 0.461 176.238 175.800 -0.039 0.000 1.026 68 F CA -0.581 57.263 58.000 -0.260 0.000 1.188 68 F CB 0.296 38.982 39.000 -0.524 0.000 0.999 68 F HN 0.315 nan 8.300 nan 0.000 0.605 69 V N 1.806 121.780 119.914 0.101 0.000 3.906 69 V HA -0.193 3.927 4.120 -0.000 0.000 0.429 69 V C -0.200 175.996 176.094 0.170 0.000 0.673 69 V CA 0.075 62.436 62.300 0.100 0.000 1.832 69 V CB -2.303 29.550 31.823 0.051 0.000 2.254 69 V HN 0.411 nan 8.190 nan 0.000 0.488 70 T N 5.565 120.231 114.554 0.185 0.000 2.775 70 T HA 0.285 4.635 4.350 -0.000 0.000 0.281 70 T C 0.117 174.877 174.700 0.099 0.000 0.908 70 T CA 0.239 62.436 62.100 0.162 0.000 1.123 70 T CB 0.666 69.638 68.868 0.173 0.000 0.879 70 T HN 0.666 nan 8.240 nan 0.000 0.547 71 K N 2.708 123.159 120.400 0.085 0.000 2.203 71 K HA 0.381 4.701 4.320 -0.000 0.000 0.251 71 K C -0.165 176.469 176.600 0.056 0.000 0.944 71 K CA -0.644 55.680 56.287 0.061 0.000 0.829 71 K CB 1.161 33.695 32.500 0.056 0.000 1.125 71 K HN 0.365 nan 8.250 nan 0.000 0.430 72 T N 4.773 119.353 114.554 0.044 0.000 2.930 72 T HA 0.121 4.470 4.350 -0.000 0.000 0.306 72 T C -2.442 172.278 174.700 0.033 0.000 1.045 72 T CA -0.766 61.356 62.100 0.036 0.000 1.134 72 T CB 0.743 69.628 68.868 0.029 0.000 0.961 72 T HN 0.453 nan 8.240 nan 0.000 0.545 73 P HA 0.009 nan 4.420 nan 0.000 0.261 73 P C -2.050 175.263 177.300 0.022 0.000 1.165 73 P CA -0.703 62.411 63.100 0.024 0.000 0.759 73 P CB -0.136 31.575 31.700 0.019 0.000 0.772 74 P HA -0.025 nan 4.420 nan 0.000 0.268 74 P C -0.860 176.449 177.300 0.016 0.000 1.208 74 P CA 0.105 63.217 63.100 0.020 0.000 0.777 74 P CB 0.560 32.273 31.700 0.021 0.000 0.875 75 A N 1.569 124.398 122.820 0.015 0.000 2.774 75 A HA 0.567 4.887 4.320 -0.000 0.000 0.326 75 A C 0.742 178.333 177.584 0.012 0.000 1.478 75 A CA 0.388 52.433 52.037 0.013 0.000 1.099 75 A CB -0.919 18.089 19.000 0.012 0.000 1.148 75 A HN 0.682 nan 8.150 nan 0.000 0.519 76 A N 1.235 124.062 122.820 0.012 0.000 2.134 76 A HA 0.225 4.545 4.320 -0.000 0.000 0.169 76 A C 1.310 178.900 177.584 0.010 0.000 1.465 76 A CA 0.924 52.967 52.037 0.011 0.000 1.855 76 A CB -0.539 18.469 19.000 0.013 0.000 1.812 76 A HN 0.685 nan 8.150 nan 0.000 0.866 77 V N 1.034 120.954 119.914 0.010 0.000 2.270 77 V HA -0.159 3.961 4.120 -0.000 0.000 0.245 77 V C 2.435 178.533 176.094 0.007 0.000 1.043 77 V CA 2.123 64.428 62.300 0.008 0.000 1.014 77 V CB -0.808 31.020 31.823 0.009 0.000 0.645 77 V HN 0.551 nan 8.190 nan 0.000 0.447 78 L N -0.093 121.135 121.223 0.008 0.000 2.083 78 L HA -0.125 4.215 4.340 -0.000 0.000 0.209 78 L C 2.166 179.040 176.870 0.007 0.000 1.083 78 L CA 1.795 56.639 54.840 0.007 0.000 0.752 78 L CB -0.646 41.418 42.059 0.009 0.000 0.899 78 L HN 0.225 nan 8.230 nan 0.000 0.433 79 L N -0.961 120.266 121.223 0.007 0.000 2.093 79 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 79 L C 2.516 179.389 176.870 0.005 0.000 1.085 79 L CA 1.390 56.234 54.840 0.006 0.000 0.755 79 L CB -0.667 41.396 42.059 0.007 0.000 0.904 79 L HN 0.242 nan 8.230 nan 0.000 0.435 80 K N 0.048 120.451 120.400 0.005 0.000 2.057 80 K HA -0.132 4.188 4.320 -0.000 0.000 0.207 80 K C 2.144 178.746 176.600 0.004 0.000 1.049 80 K CA 0.947 57.237 56.287 0.004 0.000 0.931 80 K CB -0.112 32.391 32.500 0.004 0.000 0.714 80 K HN 0.154 nan 8.250 nan 0.000 0.440 81 K N 0.827 121.229 120.400 0.004 0.000 2.063 81 K HA -0.129 4.191 4.320 -0.000 0.000 0.208 81 K C 2.183 178.784 176.600 0.003 0.000 1.048 81 K CA 1.578 57.867 56.287 0.003 0.000 0.928 81 K CB -0.368 32.134 32.500 0.003 0.000 0.713 81 K HN 0.193 nan 8.250 nan 0.000 0.442 82 A N 1.027 123.849 122.820 0.004 0.000 2.067 82 A HA 0.099 4.419 4.320 -0.000 0.000 0.217 82 A C 2.247 179.833 177.584 0.003 0.000 1.156 82 A CA 1.378 53.417 52.037 0.004 0.000 0.683 82 A CB -0.261 18.742 19.000 0.004 0.000 0.808 82 A HN 0.290 nan 8.150 nan 0.000 0.455 83 A N -1.758 121.064 122.820 0.003 0.000 2.072 83 A HA 0.398 4.718 4.320 -0.000 0.000 0.216 83 A C 1.829 179.414 177.584 0.002 0.000 1.156 83 A CA 1.364 53.402 52.037 0.003 0.000 0.701 83 A CB -0.603 18.399 19.000 0.003 0.000 0.816 83 A HN 1.766 nan 8.150 nan 0.000 0.458 84 G N -0.709 108.093 108.800 0.002 0.000 2.144 84 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.218 84 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.218 84 G C 0.215 175.116 174.900 0.001 0.000 0.988 84 G CA 0.115 45.216 45.100 0.002 0.000 0.659 84 G HN 1.208 nan 8.290 nan 0.000 0.522 85 I N -3.065 117.506 120.570 0.002 0.000 2.783 85 I HA 0.823 4.993 4.170 -0.000 0.000 0.312 85 I C 0.779 176.897 176.117 0.002 0.000 0.988 85 I CA -1.310 59.991 61.300 0.002 0.000 1.182 85 I CB 1.363 39.364 38.000 0.002 0.000 1.368 85 I HN -0.201 nan 8.210 nan 0.000 0.511 86 K N 1.892 122.293 120.400 0.002 0.000 2.402 86 K HA 0.375 4.695 4.320 -0.000 0.000 0.203 86 K C -0.323 176.278 176.600 0.002 0.000 1.077 86 K CA 0.045 56.333 56.287 0.001 0.000 1.051 86 K CB 0.850 33.350 32.500 0.001 0.000 0.907 86 K HN 0.675 nan 8.250 nan 0.000 0.554 87 S N -0.140 115.562 115.700 0.002 0.000 2.546 87 S HA 0.622 5.092 4.470 -0.000 0.000 0.274 87 S C -0.027 174.575 174.600 0.003 0.000 1.121 87 S CA -0.804 57.398 58.200 0.002 0.000 0.887 87 S CB 2.334 65.535 63.200 0.002 0.000 1.094 87 S HN 0.277 nan 8.310 nan 0.000 0.474 88 G N 0.926 109.728 108.800 0.003 0.000 2.563 88 G HA2 0.440 4.400 3.960 -0.000 0.000 0.283 88 G HA3 0.440 4.400 3.960 -0.000 0.000 0.283 88 G C -0.347 174.555 174.900 0.003 0.000 1.309 88 G CA -0.533 44.569 45.100 0.004 0.000 1.022 88 G HN 0.653 nan 8.290 nan 0.000 0.501 89 S N -0.833 114.869 115.700 0.003 0.000 2.525 89 S HA 0.265 4.735 4.470 -0.000 0.000 0.285 89 S C 1.532 176.134 174.600 0.003 0.000 1.283 89 S CA 0.168 58.370 58.200 0.003 0.000 1.072 89 S CB 1.285 64.487 63.200 0.003 0.000 0.867 89 S HN 0.857 nan 8.310 nan 0.000 0.492 90 G N 2.562 111.364 108.800 0.003 0.000 2.712 90 G HA2 0.046 4.006 3.960 -0.000 0.000 0.212 90 G HA3 0.046 4.006 3.960 -0.000 0.000 0.212 90 G C 0.174 175.076 174.900 0.003 0.000 1.142 90 G CA 0.088 45.189 45.100 0.003 0.000 0.789 90 G HN 0.562 nan 8.290 nan 0.000 0.535 91 K N 0.966 121.368 120.400 0.003 0.000 2.716 91 K HA 0.262 4.582 4.320 -0.000 0.000 0.249 91 K C -3.042 173.560 176.600 0.003 0.000 1.004 91 K CA -1.723 54.566 56.287 0.003 0.000 0.968 91 K CB 2.904 35.406 32.500 0.003 0.000 1.214 91 K HN -0.149 nan 8.250 nan 0.000 0.476 92 P HA -0.030 nan 4.420 nan 0.000 0.262 92 P C -0.481 176.821 177.300 0.003 0.000 1.182 92 P CA 0.485 63.587 63.100 0.004 0.000 0.761 92 P CB 0.330 32.032 31.700 0.004 0.000 0.795 93 N N 1.911 120.613 118.700 0.003 0.000 2.937 93 N HA -0.137 4.603 4.740 -0.000 0.000 0.248 93 N C 0.108 175.619 175.510 0.003 0.000 1.069 93 N CA 1.008 54.060 53.050 0.003 0.000 0.822 93 N CB -1.406 37.083 38.487 0.003 0.000 1.122 93 N HN 0.596 nan 8.380 nan 0.000 0.554 94 K N -1.409 118.992 120.400 0.003 0.000 2.600 94 K HA 0.187 4.507 4.320 -0.000 0.000 0.210 94 K C -0.861 175.740 176.600 0.002 0.000 1.650 94 K CA -0.149 56.140 56.287 0.002 0.000 1.024 94 K CB 1.058 33.560 32.500 0.002 0.000 1.370 94 K HN 0.021 nan 8.250 nan 0.000 0.619 95 D N 0.758 121.160 120.400 0.002 0.000 2.756 95 D HA 0.286 4.926 4.640 -0.000 0.000 0.226 95 D C -1.318 174.984 176.300 0.002 0.000 1.186 95 D CA -0.658 53.343 54.000 0.002 0.000 0.845 95 D CB 1.510 42.311 40.800 0.002 0.000 1.610 95 D HN -0.279 nan 8.370 nan 0.000 0.465 96 K N 1.524 121.925 120.400 0.002 0.000 2.559 96 K HA 0.309 4.629 4.320 -0.000 0.000 0.249 96 K C 0.223 176.824 176.600 0.002 0.000 0.958 96 K CA -0.520 55.769 56.287 0.002 0.000 0.901 96 K CB 1.582 34.083 32.500 0.002 0.000 1.124 96 K HN 0.366 nan 8.250 nan 0.000 0.437 97 V N -0.959 118.956 119.914 0.002 0.000 3.644 97 V HA 0.457 4.577 4.120 -0.000 0.000 0.267 97 V C 0.627 176.723 176.094 0.002 0.000 1.277 97 V CA 0.479 62.780 62.300 0.002 0.000 1.096 97 V CB 0.574 32.398 31.823 0.002 0.000 0.828 97 V HN 0.586 nan 8.190 nan 0.000 0.446 98 G N -0.202 108.599 108.800 0.003 0.000 2.646 98 G HA2 0.589 4.549 3.960 -0.000 0.000 0.291 98 G HA3 0.589 4.549 3.960 -0.000 0.000 0.291 98 G C -1.858 173.043 174.900 0.003 0.000 1.445 98 G CA -0.738 44.364 45.100 0.003 0.000 0.814 98 G HN 0.319 nan 8.290 nan 0.000 0.495 99 K N -0.403 119.998 120.400 0.003 0.000 2.502 99 K HA 0.735 5.055 4.320 -0.000 0.000 0.257 99 K C -1.041 175.561 176.600 0.003 0.000 0.938 99 K CA -0.959 55.330 56.287 0.003 0.000 0.819 99 K CB 2.165 34.667 32.500 0.003 0.000 1.333 99 K HN 0.724 nan 8.250 nan 0.000 0.434 100 I N -0.231 120.341 120.570 0.003 0.000 2.569 100 I HA 0.373 4.543 4.170 -0.000 0.000 0.290 100 I C -0.579 175.540 176.117 0.004 0.000 1.088 100 I CA -0.877 60.425 61.300 0.004 0.000 1.047 100 I CB 2.078 40.081 38.000 0.004 0.000 1.237 100 I HN 0.391 nan 8.210 nan 0.000 0.421 101 S N 3.534 119.236 115.700 0.003 0.000 2.560 101 S HA 0.102 4.571 4.470 -0.000 0.000 0.284 101 S C 1.048 175.651 174.600 0.004 0.000 1.327 101 S CA -0.343 57.859 58.200 0.003 0.000 1.055 101 S CB 1.175 64.377 63.200 0.003 0.000 0.868 101 S HN 0.727 nan 8.310 nan 0.000 0.506 102 R N 2.677 123.179 120.500 0.004 0.000 2.148 102 R HA -0.022 4.318 4.340 -0.000 0.000 0.227 102 R C 2.027 178.329 176.300 0.004 0.000 1.103 102 R CA 1.646 57.748 56.100 0.004 0.000 0.983 102 R CB -0.956 29.346 30.300 0.003 0.000 0.874 102 R HN 0.729 nan 8.270 nan 0.000 0.451 103 A N -0.112 122.711 122.820 0.004 0.000 1.898 103 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 103 A C 2.076 179.663 177.584 0.004 0.000 1.181 103 A CA 1.537 53.576 52.037 0.004 0.000 0.620 103 A CB -0.568 18.434 19.000 0.003 0.000 0.819 103 A HN 0.419 nan 8.150 nan 0.000 0.442 104 Q N 0.104 119.907 119.800 0.004 0.000 2.084 104 Q HA -0.063 4.277 4.340 -0.000 0.000 0.202 104 Q C 1.852 177.855 176.000 0.005 0.000 0.978 104 Q CA 1.626 57.431 55.803 0.005 0.000 0.844 104 Q CB -0.500 28.241 28.738 0.004 0.000 0.898 104 Q HN 0.661 nan 8.270 nan 0.000 0.426 105 L N -0.115 121.111 121.223 0.005 0.000 2.083 105 L HA -0.222 4.118 4.340 -0.000 0.000 0.209 105 L C 2.462 179.336 176.870 0.006 0.000 1.083 105 L CA 1.509 56.353 54.840 0.006 0.000 0.752 105 L CB -0.561 41.502 42.059 0.006 0.000 0.899 105 L HN 0.363 nan 8.230 nan 0.000 0.433 106 Q N 0.023 119.826 119.800 0.006 0.000 2.124 106 Q HA -0.212 4.128 4.340 -0.000 0.000 0.202 106 Q C 2.055 178.059 176.000 0.006 0.000 0.977 106 Q CA 1.466 57.273 55.803 0.006 0.000 0.850 106 Q CB -0.011 28.730 28.738 0.005 0.000 0.901 106 Q HN 0.550 nan 8.270 nan 0.000 0.429 107 E N 0.396 120.600 120.200 0.006 0.000 2.107 107 E HA -0.112 4.238 4.350 -0.000 0.000 0.191 107 E C 1.856 178.460 176.600 0.007 0.000 0.982 107 E CA 0.708 57.112 56.400 0.006 0.000 0.809 107 E CB 0.041 29.745 29.700 0.005 0.000 0.756 107 E HN 0.346 nan 8.360 nan 0.000 0.459 108 I N 1.074 121.649 120.570 0.007 0.000 2.394 108 I HA -0.219 3.951 4.170 -0.000 0.000 0.251 108 I C 2.434 178.556 176.117 0.010 0.000 1.136 108 I CA 0.767 62.073 61.300 0.009 0.000 1.425 108 I CB -0.235 37.770 38.000 0.009 0.000 1.079 108 I HN 0.082 nan 8.210 nan 0.000 0.425 109 A N 0.259 123.085 122.820 0.009 0.000 1.969 109 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 109 A C 2.240 179.829 177.584 0.009 0.000 1.169 109 A CA 1.243 53.285 52.037 0.009 0.000 0.635 109 A CB -0.405 18.600 19.000 0.008 0.000 0.810 109 A HN 0.463 nan 8.150 nan 0.000 0.445 110 Q N -0.632 119.173 119.800 0.009 0.000 2.245 110 Q HA -0.087 4.253 4.340 -0.000 0.000 0.201 110 Q C 2.111 178.117 176.000 0.010 0.000 0.955 110 Q CA 1.651 57.459 55.803 0.009 0.000 0.870 110 Q CB -0.235 28.507 28.738 0.007 0.000 0.945 110 Q HN 0.861 nan 8.270 nan 0.000 0.461 111 T N -1.788 112.773 114.554 0.011 0.000 3.043 111 T HA 0.057 4.407 4.350 -0.000 0.000 0.263 111 T C 1.472 176.181 174.700 0.015 0.000 1.094 111 T CA 0.441 62.548 62.100 0.012 0.000 1.127 111 T CB 0.115 68.990 68.868 0.012 0.000 0.905 111 T HN 0.040 nan 8.240 nan 0.000 0.490 112 K N 0.676 121.085 120.400 0.014 0.000 2.397 112 K HA 0.524 4.844 4.320 -0.000 0.000 0.202 112 K C 2.252 178.861 176.600 0.015 0.000 1.022 112 K CA 0.253 56.550 56.287 0.016 0.000 1.141 112 K CB 0.150 32.659 32.500 0.016 0.000 0.857 112 K HN 0.354 nan 8.250 nan 0.000 0.514 113 A N 1.934 124.761 122.820 0.013 0.000 1.915 113 A HA -0.305 4.015 4.320 -0.000 0.000 0.220 113 A C 2.386 179.977 177.584 0.012 0.000 1.198 113 A CA 2.398 54.442 52.037 0.011 0.000 0.647 113 A CB -0.728 18.278 19.000 0.010 0.000 0.825 113 A HN 0.376 nan 8.150 nan 0.000 0.456 114 A N 0.480 123.309 122.820 0.013 0.000 1.940 114 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 114 A C 1.573 179.165 177.584 0.014 0.000 1.176 114 A CA 2.172 54.217 52.037 0.013 0.000 0.631 114 A CB -0.774 18.236 19.000 0.016 0.000 0.814 114 A HN 0.800 nan 8.150 nan 0.000 0.446 115 D N -2.187 118.223 120.400 0.017 0.000 2.349 115 D HA 0.142 4.782 4.640 -0.000 0.000 0.214 115 D C 0.855 177.165 176.300 0.017 0.000 1.063 115 D CA -0.170 53.842 54.000 0.019 0.000 0.847 115 D CB -0.072 40.743 40.800 0.024 0.000 0.933 115 D HN 0.240 nan 8.370 nan 0.000 0.513 116 M N -0.040 119.569 119.600 0.014 0.000 2.055 116 M HA 0.174 4.654 4.480 -0.000 0.000 0.279 116 M C 1.023 177.330 176.300 0.012 0.000 1.236 116 M CA 0.253 55.561 55.300 0.013 0.000 1.074 116 M CB 0.916 33.523 32.600 0.011 0.000 1.394 116 M HN -0.073 nan 8.290 nan 0.000 0.492 117 T N -0.524 114.036 114.554 0.011 0.000 3.044 117 T HA 0.237 4.586 4.350 -0.000 0.000 0.260 117 T C 0.675 175.379 174.700 0.008 0.000 1.019 117 T CA 0.050 62.155 62.100 0.009 0.000 0.921 117 T CB -0.086 68.788 68.868 0.010 0.000 1.053 117 T HN 0.803 nan 8.240 nan 0.000 0.533 118 G N 0.334 109.139 108.800 0.008 0.000 2.559 118 G HA2 0.422 4.382 3.960 -0.000 0.000 0.235 118 G HA3 0.422 4.382 3.960 -0.000 0.000 0.235 118 G C 0.853 175.756 174.900 0.006 0.000 1.266 118 G CA 0.160 45.264 45.100 0.007 0.000 0.847 118 G HN 0.389 nan 8.290 nan 0.000 0.583 119 A N 0.756 123.579 122.820 0.005 0.000 2.390 119 A HA 0.473 4.793 4.320 -0.000 0.000 0.232 119 A C 0.490 178.077 177.584 0.004 0.000 1.233 119 A CA 0.831 52.870 52.037 0.004 0.000 0.907 119 A CB 0.197 19.199 19.000 0.003 0.000 0.967 119 A HN 0.841 nan 8.150 nan 0.000 0.512 120 D N -2.689 117.713 120.400 0.004 0.000 2.623 120 D HA 0.349 4.989 4.640 -0.000 0.000 0.241 120 D C 0.367 176.670 176.300 0.005 0.000 1.241 120 D CA -0.803 53.200 54.000 0.004 0.000 0.788 120 D CB 0.328 41.130 40.800 0.004 0.000 1.413 120 D HN -0.200 nan 8.370 nan 0.000 0.429 121 I N 0.062 120.635 120.570 0.005 0.000 2.335 121 I HA -0.166 4.004 4.170 -0.000 0.000 0.251 121 I C 2.054 178.174 176.117 0.005 0.000 1.129 121 I CA 1.423 62.727 61.300 0.005 0.000 1.402 121 I CB -1.163 36.840 38.000 0.005 0.000 1.069 121 I HN 0.664 nan 8.210 nan 0.000 0.424 122 E N 1.386 121.589 120.200 0.005 0.000 2.106 122 E HA -0.111 4.239 4.350 -0.000 0.000 0.192 122 E C 2.234 178.837 176.600 0.005 0.000 0.984 122 E CA 1.491 57.894 56.400 0.005 0.000 0.806 122 E CB -0.164 29.538 29.700 0.004 0.000 0.750 122 E HN 0.403 nan 8.360 nan 0.000 0.458 123 A N 0.150 122.973 122.820 0.005 0.000 1.902 123 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 123 A C 2.221 179.809 177.584 0.006 0.000 1.181 123 A CA 1.861 53.901 52.037 0.006 0.000 0.623 123 A CB -0.489 18.514 19.000 0.006 0.000 0.818 123 A HN 0.352 nan 8.150 nan 0.000 0.443 124 M N -1.015 118.589 119.600 0.007 0.000 2.419 124 M HA -0.044 4.436 4.480 -0.000 0.000 0.264 124 M C 1.964 178.268 176.300 0.008 0.000 1.082 124 M CA 1.361 56.666 55.300 0.008 0.000 1.119 124 M CB -0.330 32.275 32.600 0.008 0.000 1.398 124 M HN 0.348 nan 8.290 nan 0.000 0.453 125 T N 0.425 114.984 114.554 0.007 0.000 2.737 125 T HA -0.052 4.298 4.350 -0.000 0.000 0.265 125 T C 1.898 176.602 174.700 0.006 0.000 1.038 125 T CA 1.142 63.246 62.100 0.006 0.000 1.144 125 T CB -0.144 68.728 68.868 0.006 0.000 0.866 125 T HN 0.380 nan 8.240 nan 0.000 0.434 126 R N 0.999 121.502 120.500 0.006 0.000 2.092 126 R HA 0.021 4.361 4.340 -0.000 0.000 0.231 126 R C 2.885 179.189 176.300 0.007 0.000 1.119 126 R CA 1.213 57.317 56.100 0.006 0.000 0.970 126 R CB -0.307 29.996 30.300 0.005 0.000 0.864 126 R HN 0.246 nan 8.270 nan 0.000 0.440 127 S N 1.098 116.802 115.700 0.007 0.000 2.370 127 S HA -0.126 4.344 4.470 -0.000 0.000 0.226 127 S C 1.913 176.518 174.600 0.009 0.000 1.033 127 S CA 1.214 59.419 58.200 0.008 0.000 1.011 127 S CB -0.137 63.068 63.200 0.009 0.000 0.852 127 S HN 0.254 nan 8.310 nan 0.000 0.457 128 I N 0.944 121.519 120.570 0.009 0.000 2.716 128 I HA -0.044 4.126 4.170 -0.000 0.000 0.259 128 I C 2.578 178.700 176.117 0.008 0.000 1.172 128 I CA 0.696 62.002 61.300 0.009 0.000 1.478 128 I CB -0.230 37.775 38.000 0.009 0.000 1.104 128 I HN 0.326 nan 8.210 nan 0.000 0.439 129 E N 1.474 121.678 120.200 0.007 0.000 2.110 129 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 129 E C 2.261 178.865 176.600 0.006 0.000 0.988 129 E CA 1.327 57.731 56.400 0.006 0.000 0.804 129 E CB -0.111 29.592 29.700 0.006 0.000 0.745 129 E HN 0.504 nan 8.360 nan 0.000 0.458 130 G N -0.312 108.493 108.800 0.007 0.000 2.443 130 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.219 130 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.219 130 G C 1.519 176.424 174.900 0.007 0.000 1.131 130 G CA 1.166 46.270 45.100 0.007 0.000 0.775 130 G HN 0.257 nan 8.290 nan 0.000 0.547 131 T N 1.383 115.942 114.554 0.008 0.000 2.896 131 T HA 0.172 4.522 4.350 -0.000 0.000 0.263 131 T C 2.802 177.507 174.700 0.008 0.000 1.050 131 T CA 1.065 63.171 62.100 0.009 0.000 1.140 131 T CB -0.165 68.709 68.868 0.010 0.000 0.877 131 T HN 0.334 nan 8.240 nan 0.000 0.457 132 A N 2.187 125.011 122.820 0.007 0.000 1.877 132 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 132 A C 2.360 179.948 177.584 0.006 0.000 1.186 132 A CA 1.257 53.298 52.037 0.006 0.000 0.620 132 A CB -0.513 18.491 19.000 0.006 0.000 0.822 132 A HN 0.372 nan 8.150 nan 0.000 0.443 133 R N 0.068 120.572 120.500 0.006 0.000 2.193 133 R HA -0.009 4.331 4.340 -0.000 0.000 0.229 133 R C 0.601 176.904 176.300 0.005 0.000 1.110 133 R CA 1.157 57.260 56.100 0.005 0.000 0.988 133 R CB -0.149 30.154 30.300 0.005 0.000 0.871 133 R HN 0.381 nan 8.270 nan 0.000 0.458 134 S N -0.044 115.660 115.700 0.006 0.000 2.519 134 S HA 0.274 4.744 4.470 -0.000 0.000 0.245 134 S C 0.629 175.233 174.600 0.006 0.000 1.152 134 S CA -0.094 58.110 58.200 0.006 0.000 1.175 134 S CB 0.451 63.656 63.200 0.007 0.000 0.829 134 S HN 0.222 nan 8.310 nan 0.000 0.472 135 M N -0.389 119.215 119.600 0.006 0.000 2.075 135 M HA 0.226 4.706 4.480 -0.000 0.000 0.358 135 M C 0.854 177.157 176.300 0.005 0.000 0.855 135 M CA 0.231 55.534 55.300 0.006 0.000 1.148 135 M CB 1.239 33.843 32.600 0.006 0.000 2.163 135 M HN 0.442 nan 8.290 nan 0.000 0.734 136 G N 2.503 111.306 108.800 0.005 0.000 2.207 136 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.216 136 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.216 136 G C -0.591 174.312 174.900 0.004 0.000 1.053 136 G CA -0.398 44.704 45.100 0.004 0.000 0.764 136 G HN 0.339 nan 8.290 nan 0.000 0.495 137 L N 0.504 121.730 121.223 0.004 0.000 2.342 137 L HA 0.635 4.975 4.340 -0.000 0.000 0.276 137 L C 0.768 177.640 176.870 0.004 0.000 0.997 137 L CA -1.175 53.667 54.840 0.004 0.000 0.838 137 L CB 1.853 43.914 42.059 0.004 0.000 1.224 137 L HN 0.078 nan 8.230 nan 0.000 0.416 138 V N 5.015 124.931 119.914 0.003 0.000 2.924 138 V HA 0.343 4.463 4.120 -0.000 0.000 0.305 138 V C -0.158 175.938 176.094 0.003 0.000 1.073 138 V CA -0.008 62.294 62.300 0.003 0.000 1.098 138 V CB 1.823 33.647 31.823 0.003 0.000 1.000 138 V HN 0.458 nan 8.190 nan 0.000 0.484 139 V N 6.820 126.736 119.914 0.003 0.000 2.409 139 V HA 0.651 4.771 4.120 -0.000 0.000 0.290 139 V C -0.440 175.656 176.094 0.003 0.000 1.017 139 V CA -0.447 61.855 62.300 0.004 0.000 0.841 139 V CB 1.302 33.128 31.823 0.004 0.000 1.003 139 V HN 1.031 nan 8.190 nan 0.000 0.426 140 E N 2.270 122.472 120.200 0.003 0.000 2.423 140 E HA 0.461 4.811 4.350 -0.000 0.000 0.280 140 E C -1.596 175.006 176.600 0.003 0.000 1.030 140 E CA -0.803 55.598 56.400 0.003 0.000 0.812 140 E CB 1.688 31.390 29.700 0.003 0.000 1.313 140 E HN 0.322 nan 8.360 nan 0.000 0.456 141 D N 0.000 120.402 120.400 0.003 0.000 6.856 141 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 141 D CA 0.000 54.002 54.000 0.002 0.000 0.868 141 D CB 0.000 40.801 40.800 0.002 0.000 0.688 141 D HN 0.000 nan 8.370 nan 0.000 0.683