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 3elx_1_A DATA FIRST_RESID -1 DATA SEQUENCE GSAFNGKWET ESQEGYEPFC KLIGIPDDVI AKGRDFKLVT EIVQNGDDFT DATA SEQUENCE WTQYYPNNHV VTNKFIVGKE SDMETVGGKK FKGIVSMEGG KLTISFPKYQ DATA SEQUENCE QTTEISGGKL VETSTASGAQ GTAVLVRTSK KVLV 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 -1 G C 0.000 174.934 174.900 0.057 0.000 0.946 -1 G CA 0.000 45.075 45.100 -0.042 0.000 0.502 0 S N -1.406 114.354 115.700 0.099 0.000 2.700 0 S HA 0.481 4.954 4.470 0.006 0.000 0.272 0 S C 1.864 176.546 174.600 0.136 0.000 1.052 0 S CA 1.367 59.614 58.200 0.079 0.000 1.317 0 S CB 0.502 63.725 63.200 0.038 0.000 1.212 0 S HN 1.685 nan 8.310 nan 0.000 0.675 1 A N 1.141 124.051 122.820 0.149 0.000 2.070 1 A HA 0.250 4.574 4.320 0.006 0.000 0.220 1 A C 1.458 179.101 177.584 0.098 0.000 1.159 1 A CA 1.066 53.142 52.037 0.066 0.000 0.656 1 A CB -0.996 17.968 19.000 -0.060 0.000 0.800 1 A HN 0.548 nan 8.150 nan 0.000 0.453 2 F N 0.129 120.207 119.950 0.212 0.000 2.558 2 F HA 0.055 4.587 4.527 0.009 0.000 0.298 2 F C 0.853 176.855 175.800 0.337 0.000 1.119 2 F CA -0.037 58.105 58.000 0.237 0.000 1.451 2 F CB -0.540 38.615 39.000 0.258 0.000 1.091 2 F HN 0.128 nan 8.300 nan 0.000 0.563 3 N N 0.513 119.430 118.700 0.362 0.000 2.412 3 N HA 0.361 5.104 4.740 0.006 0.000 0.258 3 N C 0.336 175.955 175.510 0.180 0.000 1.236 3 N CA 1.175 54.350 53.050 0.208 0.000 0.882 3 N CB 0.295 38.829 38.487 0.079 0.000 1.066 3 N HN 0.360 nan 8.380 nan 0.000 0.465 4 G N 0.945 109.801 108.800 0.093 0.000 2.346 4 G HA2 -0.041 3.923 3.960 0.006 0.000 0.294 4 G HA3 -0.041 3.923 3.960 0.006 0.000 0.294 4 G C -1.579 173.218 174.900 -0.172 0.000 1.294 4 G CA -0.939 44.065 45.100 -0.160 0.000 0.962 4 G HN 0.422 nan 8.290 nan 0.000 0.508 5 K N -0.342 119.852 120.400 -0.344 0.000 2.206 5 K HA 0.567 4.891 4.320 0.006 0.000 0.264 5 K C -1.321 175.057 176.600 -0.370 0.000 0.967 5 K CA -0.371 55.798 56.287 -0.197 0.000 0.844 5 K CB 1.690 34.113 32.500 -0.129 0.000 1.099 5 K HN 0.437 nan 8.250 nan 0.000 0.441 6 W N 1.209 122.482 121.300 -0.045 0.000 2.864 6 W HA 0.386 5.048 4.660 0.004 0.000 0.343 6 W C -0.257 176.240 176.519 -0.037 0.000 1.109 6 W CA -0.603 56.720 57.345 -0.037 0.000 1.192 6 W CB 1.483 30.930 29.460 -0.022 0.000 1.426 6 W HN 0.455 nan 8.180 nan 0.000 0.529 7 E N 0.738 121.049 120.200 0.184 0.000 2.272 7 E HA 0.354 4.708 4.350 0.006 0.000 0.269 7 E C -0.754 175.882 176.600 0.059 0.000 0.877 7 E CA -0.547 55.893 56.400 0.066 0.000 0.755 7 E CB 1.565 31.252 29.700 -0.021 0.000 1.192 7 E HN 0.292 nan 8.360 nan 0.000 0.422 8 T N 3.238 117.804 114.554 0.019 0.000 2.905 8 T HA -0.061 4.293 4.350 0.006 0.000 0.299 8 T C 0.759 175.455 174.700 -0.007 0.000 1.024 8 T CA 0.676 62.782 62.100 0.010 0.000 1.151 8 T CB 0.730 69.588 68.868 -0.018 0.000 0.987 8 T HN 0.629 nan 8.240 nan 0.000 0.535 9 E N 1.506 121.712 120.200 0.010 0.000 2.354 9 E HA 0.118 4.472 4.350 0.006 0.000 0.203 9 E C 0.041 176.639 176.600 -0.003 0.000 0.841 9 E CA -0.049 56.352 56.400 0.003 0.000 1.046 9 E CB 0.769 30.483 29.700 0.023 0.000 1.040 9 E HN 0.537 nan 8.360 nan 0.000 0.504 10 S N 0.110 115.812 115.700 0.003 0.000 2.542 10 S HA 0.481 4.955 4.470 0.006 0.000 0.293 10 S C -1.204 173.396 174.600 -0.000 0.000 1.089 10 S CA -0.665 57.535 58.200 0.001 0.000 0.961 10 S CB 2.124 65.328 63.200 0.007 0.000 1.062 10 S HN 0.225 nan 8.310 nan 0.000 0.483 11 Q N 1.066 120.865 119.800 -0.001 0.000 2.281 11 Q HA 0.372 4.715 4.340 0.006 0.000 0.263 11 Q C -1.926 174.089 176.000 0.024 0.000 0.989 11 Q CA -0.269 55.537 55.803 0.005 0.000 0.852 11 Q CB 1.564 30.291 28.738 -0.017 0.000 1.337 11 Q HN 0.696 nan 8.270 nan 0.000 0.418 12 E N 1.240 121.459 120.200 0.031 0.000 2.272 12 E HA 0.521 4.875 4.350 0.006 0.000 0.269 12 E C -0.115 176.519 176.600 0.057 0.000 0.877 12 E CA -0.221 56.205 56.400 0.043 0.000 0.755 12 E CB 1.891 31.606 29.700 0.025 0.000 1.192 12 E HN 0.908 nan 8.360 nan 0.000 0.422 13 G N 1.738 110.589 108.800 0.085 0.000 2.143 13 G HA2 -0.384 3.579 3.960 0.006 0.000 0.249 13 G HA3 -0.384 3.579 3.960 0.006 0.000 0.249 13 G C 0.441 175.429 174.900 0.148 0.000 0.981 13 G CA 0.781 45.938 45.100 0.094 0.000 0.665 13 G HN 0.696 nan 8.290 nan 0.000 0.528 14 Y N 0.882 121.209 120.300 0.046 0.000 2.097 14 Y HA -0.125 4.428 4.550 0.006 0.000 0.282 14 Y C 2.477 178.443 175.900 0.109 0.000 1.152 14 Y CA 2.743 60.888 58.100 0.075 0.000 1.136 14 Y CB -0.118 38.378 38.460 0.059 0.000 0.975 14 Y HN 0.501 nan 8.280 nan 0.000 0.498 15 E N -0.084 120.130 120.200 0.023 0.000 2.028 15 E HA -0.153 4.200 4.350 0.006 0.000 0.191 15 E C -0.343 176.209 176.600 -0.080 0.000 0.988 15 E CA 1.366 57.706 56.400 -0.100 0.000 0.799 15 E CB -1.228 28.496 29.700 0.040 0.000 0.755 15 E HN 0.432 nan 8.360 nan 0.000 0.447 16 P HA -0.168 nan 4.420 nan 0.000 0.217 16 P C 1.182 178.472 177.300 -0.017 0.000 1.150 16 P CA 0.972 64.068 63.100 -0.007 0.000 0.832 16 P CB -0.087 31.631 31.700 0.030 0.000 0.787 17 F N 0.020 119.898 119.950 -0.120 0.000 2.113 17 F HA -0.213 4.319 4.527 0.007 0.000 0.297 17 F C 2.051 177.736 175.800 -0.191 0.000 1.103 17 F CA 1.494 59.408 58.000 -0.143 0.000 1.248 17 F CB -0.925 37.988 39.000 -0.145 0.000 0.999 17 F HN -0.096 nan 8.300 nan 0.000 0.475 18 C N 1.040 120.225 119.300 -0.191 0.000 2.425 18 C HA -0.139 4.325 4.460 0.006 0.000 0.277 18 C C 2.693 177.507 174.990 -0.293 0.000 1.280 18 C CA 1.147 59.980 59.018 -0.308 0.000 1.744 18 C CB -1.105 26.403 27.740 -0.385 0.000 1.989 18 C HN 0.449 nan 8.230 nan 0.000 0.491 19 K N 0.262 120.526 120.400 -0.226 0.000 2.097 19 K HA -0.153 4.171 4.320 0.006 0.000 0.206 19 K C 1.870 178.357 176.600 -0.188 0.000 1.049 19 K CA 1.074 57.259 56.287 -0.170 0.000 0.933 19 K CB -0.354 32.077 32.500 -0.115 0.000 0.717 19 K HN 0.324 nan 8.250 nan 0.000 0.442 20 L N 1.586 122.667 121.223 -0.237 0.000 2.056 20 L HA -0.074 4.270 4.340 0.006 0.000 0.207 20 L C 1.885 178.590 176.870 -0.275 0.000 1.078 20 L CA 1.417 56.119 54.840 -0.230 0.000 0.749 20 L CB -0.244 41.682 42.059 -0.222 0.000 0.901 20 L HN 0.206 nan 8.230 nan 0.000 0.433 21 I N -3.375 116.941 120.570 -0.424 0.000 3.564 21 I HA 0.356 4.530 4.170 0.006 0.000 0.294 21 I C 1.264 177.244 176.117 -0.228 0.000 1.289 21 I CA 0.557 61.642 61.300 -0.358 0.000 1.325 21 I CB -0.702 36.985 38.000 -0.523 0.000 1.039 21 I HN 0.316 nan 8.210 nan 0.000 0.474 22 G N 1.919 110.597 108.800 -0.202 0.000 2.130 22 G HA2 -0.160 3.804 3.960 0.006 0.000 0.216 22 G HA3 -0.160 3.804 3.960 0.006 0.000 0.216 22 G C -0.038 174.788 174.900 -0.123 0.000 0.999 22 G CA -0.190 44.828 45.100 -0.138 0.000 0.686 22 G HN 0.306 nan 8.290 nan 0.000 0.515 23 I N 1.158 121.640 120.570 -0.147 0.000 2.533 23 I HA 0.226 4.400 4.170 0.006 0.000 0.284 23 I C -1.412 174.648 176.117 -0.095 0.000 1.109 23 I CA -2.560 58.669 61.300 -0.118 0.000 1.412 23 I CB -0.032 37.887 38.000 -0.136 0.000 1.396 23 I HN -0.090 nan 8.210 nan 0.000 0.543 24 P HA 0.002 nan 4.420 nan 0.000 0.266 24 P C 0.617 177.891 177.300 -0.043 0.000 1.193 24 P CA 0.022 63.091 63.100 -0.051 0.000 0.770 24 P CB 0.840 32.517 31.700 -0.040 0.000 0.836 25 D N 1.075 121.455 120.400 -0.034 0.000 2.144 25 D HA -0.149 4.495 4.640 0.006 0.000 0.199 25 D C 0.967 177.267 176.300 0.000 0.000 0.984 25 D CA 1.466 55.453 54.000 -0.022 0.000 0.834 25 D CB -0.168 40.622 40.800 -0.017 0.000 0.955 25 D HN 0.320 nan 8.370 nan 0.000 0.465 26 D N -0.826 119.574 120.400 0.002 0.000 2.178 26 D HA -0.085 4.559 4.640 0.006 0.000 0.202 26 D C 2.203 178.518 176.300 0.025 0.000 0.974 26 D CA 0.351 54.359 54.000 0.014 0.000 0.841 26 D CB 0.068 40.873 40.800 0.007 0.000 0.953 26 D HN 0.082 nan 8.370 nan 0.000 0.478 27 V N 0.710 120.632 119.914 0.013 0.000 2.358 27 V HA -0.192 3.932 4.120 0.006 0.000 0.246 27 V C 2.338 178.475 176.094 0.072 0.000 1.047 27 V CA 1.054 63.368 62.300 0.024 0.000 1.035 27 V CB -0.370 31.451 31.823 -0.005 0.000 0.658 27 V HN 0.225 nan 8.190 nan 0.000 0.452 28 I N 0.668 121.268 120.570 0.051 0.000 2.179 28 I HA -0.259 3.915 4.170 0.006 0.000 0.242 28 I C 2.713 178.969 176.117 0.231 0.000 1.088 28 I CA 1.633 62.991 61.300 0.096 0.000 1.357 28 I CB -0.627 37.343 38.000 -0.051 0.000 1.051 28 I HN 0.288 nan 8.210 nan 0.000 0.409 29 A N 0.578 123.477 122.820 0.133 0.000 1.902 29 A HA -0.241 4.083 4.320 0.006 0.000 0.217 29 A C 2.227 179.882 177.584 0.118 0.000 1.181 29 A CA 1.845 53.956 52.037 0.123 0.000 0.623 29 A CB -0.432 18.611 19.000 0.072 0.000 0.818 29 A HN 0.229 nan 8.150 nan 0.000 0.443 30 K N -0.642 119.817 120.400 0.099 0.000 2.217 30 K HA 0.017 4.341 4.320 0.006 0.000 0.202 30 K C 1.620 178.278 176.600 0.098 0.000 1.051 30 K CA 1.040 57.374 56.287 0.080 0.000 0.952 30 K CB -0.285 32.245 32.500 0.050 0.000 0.736 30 K HN 0.431 nan 8.250 nan 0.000 0.453 31 G N 0.306 109.192 108.800 0.144 0.000 3.233 31 G HA2 -0.069 3.895 3.960 0.006 0.000 0.234 31 G HA3 -0.069 3.895 3.960 0.006 0.000 0.234 31 G C 1.072 176.017 174.900 0.075 0.000 1.137 31 G CA -0.195 44.996 45.100 0.152 0.000 0.763 31 G HN 0.295 nan 8.290 nan 0.000 0.549 32 R N -0.197 120.333 120.500 0.050 0.000 2.148 32 R HA 0.057 4.400 4.340 0.006 0.000 0.227 32 R C 0.556 176.747 176.300 -0.181 0.000 1.103 32 R CA 1.536 57.534 56.100 -0.170 0.000 0.983 32 R CB -0.014 30.330 30.300 0.074 0.000 0.874 32 R HN 0.036 nan 8.270 nan 0.000 0.451 33 D N -0.267 120.115 120.400 -0.030 0.000 2.398 33 D HA 0.062 4.706 4.640 0.006 0.000 0.210 33 D C -0.580 175.739 176.300 0.032 0.000 1.094 33 D CA -0.216 53.776 54.000 -0.014 0.000 0.839 33 D CB 0.047 40.853 40.800 0.011 0.000 0.963 33 D HN 0.085 nan 8.370 nan 0.000 0.506 34 F N 2.341 122.247 119.950 -0.073 0.000 2.529 34 F HA 0.116 4.646 4.527 0.006 0.000 0.365 34 F C 0.523 176.293 175.800 -0.049 0.000 1.102 34 F CA -0.156 57.825 58.000 -0.032 0.000 1.271 34 F CB 0.550 39.559 39.000 0.015 0.000 1.120 34 F HN -0.419 nan 8.300 nan 0.000 0.579 35 K N 7.646 127.674 120.400 -0.620 0.000 2.292 35 K HA 0.276 4.600 4.320 0.006 0.000 0.270 35 K C -1.059 175.216 176.600 -0.543 0.000 1.062 35 K CA -0.957 55.079 56.287 -0.418 0.000 0.916 35 K CB 1.377 33.698 32.500 -0.298 0.000 1.166 35 K HN 0.503 nan 8.250 nan 0.000 0.458 36 L N 3.995 125.111 121.223 -0.178 0.000 2.410 36 L HA 0.073 4.416 4.340 0.006 0.000 0.273 36 L C -0.590 176.258 176.870 -0.036 0.000 1.144 36 L CA 0.039 54.854 54.840 -0.042 0.000 0.863 36 L CB 0.814 42.878 42.059 0.008 0.000 1.140 36 L HN 0.278 nan 8.230 nan 0.000 0.463 37 V N 4.806 124.729 119.914 0.015 0.000 2.439 37 V HA 0.425 4.548 4.120 0.006 0.000 0.282 37 V C 0.295 176.524 176.094 0.224 0.000 1.039 37 V CA -0.408 61.945 62.300 0.088 0.000 0.913 37 V CB 1.429 33.256 31.823 0.007 0.000 0.983 37 V HN 0.882 nan 8.190 nan 0.000 0.460 38 T N 4.863 119.548 114.554 0.218 0.000 2.807 38 T HA 0.395 4.749 4.350 0.006 0.000 0.279 38 T C -0.479 174.351 174.700 0.217 0.000 0.993 38 T CA -0.428 61.794 62.100 0.202 0.000 0.970 38 T CB 1.362 70.312 68.868 0.137 0.000 0.950 38 T HN 0.795 nan 8.240 nan 0.000 0.441 39 E N 3.574 123.875 120.200 0.169 0.000 2.158 39 E HA 0.549 4.902 4.350 0.006 0.000 0.271 39 E C -1.165 175.413 176.600 -0.036 0.000 0.911 39 E CA -0.636 55.843 56.400 0.132 0.000 0.767 39 E CB 0.818 30.659 29.700 0.236 0.000 1.120 39 E HN 0.542 nan 8.360 nan 0.000 0.405 40 I N 3.921 124.473 120.570 -0.029 0.000 2.465 40 I HA 0.316 4.490 4.170 0.006 0.000 0.291 40 I C -0.864 175.251 176.117 -0.004 0.000 1.014 40 I CA -1.112 60.115 61.300 -0.122 0.000 1.093 40 I CB 2.119 39.951 38.000 -0.280 0.000 1.267 40 I HN 0.260 nan 8.210 nan 0.000 0.431 41 V N 5.752 125.655 119.914 -0.018 0.000 2.350 41 V HA 0.343 4.467 4.120 0.006 0.000 0.285 41 V C -0.301 175.707 176.094 -0.144 0.000 1.014 41 V CA -0.509 61.763 62.300 -0.047 0.000 0.831 41 V CB 1.425 33.225 31.823 -0.038 0.000 1.000 41 V HN 0.750 nan 8.190 nan 0.000 0.433 42 Q N 4.484 124.158 119.800 -0.211 0.000 2.341 42 Q HA 0.427 4.770 4.340 0.006 0.000 0.268 42 Q C -1.109 174.690 176.000 -0.335 0.000 1.013 42 Q CA -0.562 54.931 55.803 -0.516 0.000 0.798 42 Q CB 1.191 29.593 28.738 -0.561 0.000 1.253 42 Q HN 0.718 nan 8.270 nan 0.000 0.457 43 N N 3.550 122.045 118.700 -0.341 0.000 2.800 43 N HA 0.280 5.024 4.740 0.006 0.000 0.240 43 N C 0.302 175.698 175.510 -0.191 0.000 1.096 43 N CA 0.737 53.668 53.050 -0.197 0.000 0.877 43 N CB 1.341 39.750 38.487 -0.130 0.000 1.138 43 N HN 0.964 nan 8.380 nan 0.000 0.509 44 G N 2.518 111.221 108.800 -0.161 0.000 2.596 44 G HA2 -0.370 3.593 3.960 0.006 0.000 0.304 44 G HA3 -0.370 3.593 3.960 0.006 0.000 0.304 44 G C 0.412 175.240 174.900 -0.119 0.000 1.189 44 G CA 0.478 45.522 45.100 -0.093 0.000 0.986 44 G HN 0.448 nan 8.290 nan 0.000 0.548 45 D N 1.646 122.037 120.400 -0.015 0.000 2.355 45 D HA 0.135 4.778 4.640 0.006 0.000 0.218 45 D C 0.666 177.031 176.300 0.108 0.000 1.004 45 D CA 0.785 54.853 54.000 0.114 0.000 0.880 45 D CB 0.027 40.900 40.800 0.121 0.000 0.911 45 D HN 0.366 nan 8.370 nan 0.000 0.528 46 D N 0.197 120.543 120.400 -0.090 0.000 2.347 46 D HA 0.083 4.726 4.640 0.006 0.000 0.235 46 D C -0.909 175.208 176.300 -0.304 0.000 1.149 46 D CA -0.306 53.627 54.000 -0.112 0.000 0.850 46 D CB 0.115 40.858 40.800 -0.096 0.000 1.061 46 D HN -0.204 nan 8.370 nan 0.000 0.487 47 F N 1.310 121.006 119.950 -0.424 0.000 2.480 47 F HA 0.358 4.887 4.527 0.004 0.000 0.329 47 F C 0.742 176.287 175.800 -0.425 0.000 1.091 47 F CA -0.590 57.107 58.000 -0.506 0.000 0.972 47 F CB 2.294 40.712 39.000 -0.970 0.000 1.150 47 F HN -0.001 nan 8.300 nan 0.000 0.467 48 T N 2.907 117.453 114.554 -0.013 0.000 2.815 48 T HA 0.161 4.515 4.350 0.006 0.000 0.289 48 T C -1.528 173.280 174.700 0.180 0.000 1.000 48 T CA -0.498 61.634 62.100 0.054 0.000 0.958 48 T CB 0.727 69.609 68.868 0.022 0.000 0.944 48 T HN 0.483 nan 8.240 nan 0.000 0.442 49 W N 4.115 125.456 121.300 0.067 0.000 2.424 49 W HA 0.437 5.099 4.660 0.004 0.000 0.318 49 W C -1.093 175.494 176.519 0.113 0.000 1.016 49 W CA -0.540 56.892 57.345 0.145 0.000 1.268 49 W CB 1.452 31.057 29.460 0.241 0.000 1.297 49 W HN 0.464 nan 8.180 nan 0.000 0.428 50 T N 5.499 120.162 114.554 0.182 0.000 2.807 50 T HA 0.406 4.759 4.350 0.006 0.000 0.279 50 T C -0.449 174.261 174.700 0.016 0.000 0.993 50 T CA -0.397 61.737 62.100 0.057 0.000 0.970 50 T CB 2.051 70.877 68.868 -0.070 0.000 0.950 50 T HN 0.262 nan 8.240 nan 0.000 0.441 51 Q N 1.751 121.527 119.800 -0.040 0.000 2.340 51 Q HA 0.387 4.730 4.340 0.006 0.000 0.268 51 Q C -1.370 174.486 176.000 -0.240 0.000 1.031 51 Q CA -0.749 55.022 55.803 -0.053 0.000 0.804 51 Q CB 2.178 30.941 28.738 0.041 0.000 1.286 51 Q HN 0.667 nan 8.270 nan 0.000 0.448 52 Y N 1.823 122.109 120.300 -0.023 0.000 2.804 52 Y HA 0.236 4.789 4.550 0.006 0.000 0.330 52 Y C -0.560 175.411 175.900 0.119 0.000 1.092 52 Y CA -0.486 57.657 58.100 0.071 0.000 1.315 52 Y CB 0.118 38.635 38.460 0.094 0.000 1.188 52 Y HN 0.569 nan 8.280 nan 0.000 0.512 53 Y N 3.096 123.526 120.300 0.216 0.000 2.281 53 Y HA 0.252 4.806 4.550 0.006 0.000 0.337 53 Y C -1.655 174.255 175.900 0.016 0.000 1.304 53 Y CA -2.260 55.918 58.100 0.131 0.000 1.465 53 Y CB 0.063 38.558 38.460 0.059 0.000 1.350 53 Y HN 0.363 nan 8.280 nan 0.000 0.575 54 P HA -0.050 nan 4.420 nan 0.000 0.269 54 P C -0.556 176.763 177.300 0.031 0.000 1.217 54 P CA 0.349 63.260 63.100 -0.314 0.000 0.783 54 P CB 0.315 31.701 31.700 -0.524 0.000 0.898 55 N N 1.197 119.935 118.700 0.063 0.000 2.735 55 N HA -0.205 4.539 4.740 0.006 0.000 0.248 55 N C -0.552 175.039 175.510 0.135 0.000 1.083 55 N CA 0.750 53.851 53.050 0.084 0.000 0.703 55 N CB -1.901 36.609 38.487 0.038 0.000 1.005 55 N HN 0.584 nan 8.380 nan 0.000 0.550 56 N N -1.526 117.286 118.700 0.186 0.000 2.747 56 N HA -0.245 4.498 4.740 0.006 0.000 0.249 56 N C -0.313 175.344 175.510 0.246 0.000 1.107 56 N CA 1.023 54.200 53.050 0.210 0.000 0.707 56 N CB -1.468 37.112 38.487 0.156 0.000 1.054 56 N HN 0.650 nan 8.380 nan 0.000 0.555 57 H N 0.753 119.910 119.070 0.146 0.000 2.911 57 H HA 0.462 5.022 4.556 0.006 0.000 0.273 57 H C -0.617 174.823 175.328 0.187 0.000 1.157 57 H CA -0.224 55.905 56.048 0.136 0.000 1.402 57 H CB 0.199 30.026 29.762 0.109 0.000 1.463 57 H HN -0.035 nan 8.280 nan 0.000 0.475 58 V N 6.791 126.734 119.914 0.049 0.000 2.370 58 V HA 0.230 4.354 4.120 0.006 0.000 0.279 58 V C -0.184 175.820 176.094 -0.150 0.000 1.029 58 V CA -0.822 61.407 62.300 -0.118 0.000 0.870 58 V CB 1.482 33.231 31.823 -0.124 0.000 0.984 58 V HN 0.520 nan 8.190 nan 0.000 0.451 59 V N 4.333 124.163 119.914 -0.139 0.000 2.357 59 V HA 0.476 4.600 4.120 0.006 0.000 0.284 59 V C 0.201 176.324 176.094 0.049 0.000 1.018 59 V CA -0.185 62.099 62.300 -0.028 0.000 0.841 59 V CB 1.805 33.658 31.823 0.051 0.000 0.991 59 V HN 0.952 nan 8.190 nan 0.000 0.437 60 T N 4.752 119.348 114.554 0.069 0.000 2.812 60 T HA 0.450 4.804 4.350 0.006 0.000 0.282 60 T C -0.402 174.388 174.700 0.150 0.000 0.990 60 T CA -0.608 61.558 62.100 0.109 0.000 0.960 60 T CB 0.873 69.777 68.868 0.059 0.000 0.948 60 T HN 0.536 nan 8.240 nan 0.000 0.438 61 N N 2.821 121.661 118.700 0.234 0.000 2.372 61 N HA 0.363 5.107 4.740 0.006 0.000 0.285 61 N C -0.814 174.849 175.510 0.255 0.000 1.008 61 N CA -0.592 52.604 53.050 0.243 0.000 0.880 61 N CB 2.065 40.734 38.487 0.302 0.000 1.239 61 N HN 0.465 nan 8.380 nan 0.000 0.484 62 K N 2.348 122.844 120.400 0.160 0.000 2.307 62 K HA 0.474 4.797 4.320 0.006 0.000 0.263 62 K C -0.929 175.749 176.600 0.130 0.000 0.973 62 K CA -0.566 55.762 56.287 0.068 0.000 0.846 62 K CB 1.090 33.609 32.500 0.032 0.000 1.100 62 K HN 0.477 nan 8.250 nan 0.000 0.438 63 F N 0.246 120.235 119.950 0.064 0.000 2.613 63 F HA 0.632 5.162 4.527 0.005 0.000 0.310 63 F C -1.036 174.817 175.800 0.090 0.000 1.085 63 F CA -1.401 56.608 58.000 0.016 0.000 0.945 63 F CB 0.978 39.934 39.000 -0.073 0.000 1.298 63 F HN 0.176 nan 8.300 nan 0.000 0.455 64 I N 3.037 123.760 120.570 0.254 0.000 2.362 64 I HA 0.356 4.530 4.170 0.006 0.000 0.289 64 I C -0.479 175.795 176.117 0.261 0.000 0.994 64 I CA -1.352 60.071 61.300 0.205 0.000 1.158 64 I CB 1.861 39.921 38.000 0.101 0.000 1.315 64 I HN 0.480 nan 8.210 nan 0.000 0.451 65 V N 6.185 126.286 119.914 0.312 0.000 2.644 65 V HA 0.089 4.213 4.120 0.006 0.000 0.305 65 V C 1.379 177.541 176.094 0.112 0.000 1.053 65 V CA 1.488 63.914 62.300 0.211 0.000 1.186 65 V CB 0.222 32.178 31.823 0.222 0.000 0.895 65 V HN 1.182 nan 8.190 nan 0.000 0.490 66 G N 3.977 112.810 108.800 0.056 0.000 2.179 66 G HA2 -0.246 3.718 3.960 0.006 0.000 0.260 66 G HA3 -0.246 3.718 3.960 0.006 0.000 0.260 66 G C 0.010 174.926 174.900 0.025 0.000 0.977 66 G CA 0.421 45.539 45.100 0.031 0.000 0.641 66 G HN 0.661 nan 8.290 nan 0.000 0.533 67 K N 0.925 121.347 120.400 0.037 0.000 2.316 67 K HA 0.545 4.868 4.320 0.006 0.000 0.251 67 K C 0.024 176.633 176.600 0.014 0.000 0.934 67 K CA -0.641 55.662 56.287 0.027 0.000 0.802 67 K CB 1.401 33.924 32.500 0.038 0.000 1.171 67 K HN 0.308 nan 8.250 nan 0.000 0.426 68 E N 1.161 121.361 120.200 -0.001 0.000 2.585 68 E HA 0.043 4.397 4.350 0.006 0.000 0.252 68 E C -0.678 175.913 176.600 -0.015 0.000 0.981 68 E CA 0.537 56.928 56.400 -0.015 0.000 0.943 68 E CB 0.471 30.162 29.700 -0.014 0.000 0.923 68 E HN 0.327 nan 8.360 nan 0.000 0.486 69 S N 2.796 118.472 115.700 -0.040 0.000 2.538 69 S HA 0.177 4.650 4.470 0.006 0.000 0.288 69 S C -0.927 173.596 174.600 -0.129 0.000 1.108 69 S CA -1.031 57.144 58.200 -0.041 0.000 0.971 69 S CB 1.436 64.654 63.200 0.032 0.000 1.041 69 S HN 0.371 nan 8.310 nan 0.000 0.483 70 D N 2.630 122.962 120.400 -0.113 0.000 2.371 70 D HA 0.350 4.994 4.640 0.006 0.000 0.256 70 D C -0.115 176.029 176.300 -0.260 0.000 1.193 70 D CA 0.673 54.566 54.000 -0.177 0.000 0.881 70 D CB 0.444 41.186 40.800 -0.096 0.000 1.143 70 D HN 0.379 nan 8.370 nan 0.000 0.473 71 M N 0.994 120.270 119.600 -0.539 0.000 2.719 71 M HA 0.355 4.839 4.480 0.006 0.000 0.291 71 M C -0.291 175.680 176.300 -0.549 0.000 1.264 71 M CA -0.804 54.118 55.300 -0.629 0.000 0.811 71 M CB 3.135 35.135 32.600 -1.000 0.000 1.756 71 M HN 0.131 nan 8.290 nan 0.000 0.464 72 E N 0.554 120.659 120.200 -0.158 0.000 2.340 72 E HA 0.445 4.798 4.350 0.006 0.000 0.273 72 E C -1.301 175.551 176.600 0.420 0.000 0.891 72 E CA -0.495 55.990 56.400 0.141 0.000 0.757 72 E CB 2.247 32.011 29.700 0.105 0.000 1.231 72 E HN 0.744 nan 8.360 nan 0.000 0.439 73 T N -0.823 113.996 114.554 0.442 0.000 2.849 73 T HA 0.153 4.507 4.350 0.006 0.000 0.284 73 T C 1.477 176.274 174.700 0.162 0.000 1.004 73 T CA -0.609 61.684 62.100 0.320 0.000 1.021 73 T CB 1.160 70.143 68.868 0.192 0.000 1.013 73 T HN 0.232 nan 8.240 nan 0.000 0.527 74 V N 1.832 121.778 119.914 0.052 0.000 2.392 74 V HA -0.044 4.079 4.120 0.006 0.000 0.249 74 V C 2.783 178.906 176.094 0.048 0.000 1.059 74 V CA 2.286 64.565 62.300 -0.036 0.000 1.051 74 V CB -1.412 30.286 31.823 -0.208 0.000 0.658 74 V HN 1.122 nan 8.190 nan 0.000 0.455 75 G N -1.221 107.595 108.800 0.028 0.000 2.848 75 G HA2 0.322 4.286 3.960 0.006 0.000 0.208 75 G HA3 0.322 4.286 3.960 0.006 0.000 0.208 75 G C 1.188 176.109 174.900 0.035 0.000 1.152 75 G CA 0.726 45.832 45.100 0.010 0.000 0.789 75 G HN 1.024 nan 8.290 nan 0.000 0.531 76 G N -0.703 108.150 108.800 0.089 0.000 2.163 76 G HA2 -0.223 3.740 3.960 0.006 0.000 0.213 76 G HA3 -0.223 3.740 3.960 0.006 0.000 0.213 76 G C 0.219 175.176 174.900 0.096 0.000 0.991 76 G CA 0.197 45.353 45.100 0.094 0.000 0.653 76 G HN 0.631 nan 8.290 nan 0.000 0.518 77 K N 1.263 121.734 120.400 0.119 0.000 2.258 77 K HA 0.501 4.825 4.320 0.006 0.000 0.284 77 K C 0.449 177.180 176.600 0.219 0.000 1.051 77 K CA -0.397 55.970 56.287 0.133 0.000 0.923 77 K CB 0.339 32.903 32.500 0.106 0.000 1.046 77 K HN 0.208 nan 8.250 nan 0.000 0.474 78 K N 4.333 124.830 120.400 0.161 0.000 2.205 78 K HA 0.277 4.600 4.320 0.006 0.000 0.279 78 K C -0.545 176.187 176.600 0.221 0.000 1.027 78 K CA -0.473 55.894 56.287 0.134 0.000 0.932 78 K CB 0.534 33.065 32.500 0.052 0.000 1.032 78 K HN 0.418 nan 8.250 nan 0.000 0.466 79 F N -0.791 119.159 119.950 -0.000 0.000 2.715 79 F HA 0.572 5.103 4.527 0.005 0.000 0.318 79 F C -1.200 174.576 175.800 -0.040 0.000 1.141 79 F CA -1.415 56.570 58.000 -0.026 0.000 0.950 79 F CB 1.333 40.308 39.000 -0.042 0.000 1.374 79 F HN 0.186 nan 8.300 nan 0.000 0.477 80 K N 0.715 121.147 120.400 0.054 0.000 2.292 80 K HA 0.760 5.084 4.320 0.006 0.000 0.257 80 K C -0.779 175.857 176.600 0.060 0.000 0.940 80 K CA -0.672 55.575 56.287 -0.065 0.000 0.811 80 K CB 1.717 34.202 32.500 -0.026 0.000 1.120 80 K HN 1.133 nan 8.250 nan 0.000 0.428 81 G N 3.062 111.829 108.800 -0.055 0.000 2.672 81 G HA2 0.579 4.543 3.960 0.006 0.000 0.292 81 G HA3 0.579 4.543 3.960 0.006 0.000 0.292 81 G C -1.273 173.578 174.900 -0.082 0.000 1.375 81 G CA -0.804 44.298 45.100 0.004 0.000 0.890 81 G HN 0.551 nan 8.290 nan 0.000 0.476 82 I N 1.404 121.919 120.570 -0.092 0.000 2.390 82 I HA 0.267 4.441 4.170 0.006 0.000 0.283 82 I C -0.183 175.839 176.117 -0.159 0.000 1.016 82 I CA -0.848 60.394 61.300 -0.097 0.000 1.151 82 I CB 1.789 39.754 38.000 -0.058 0.000 1.293 82 I HN 0.031 nan 8.210 nan 0.000 0.458 83 V N 5.205 124.993 119.914 -0.211 0.000 2.583 83 V HA 0.323 4.447 4.120 0.006 0.000 0.287 83 V C 0.586 176.583 176.094 -0.162 0.000 1.051 83 V CA -0.175 61.938 62.300 -0.311 0.000 1.010 83 V CB 1.472 32.946 31.823 -0.581 0.000 0.988 83 V HN 0.895 nan 8.190 nan 0.000 0.478 84 S N 5.155 120.760 115.700 -0.159 0.000 2.648 84 S HA 0.863 5.337 4.470 0.006 0.000 0.305 84 S C -0.686 173.877 174.600 -0.063 0.000 1.094 84 S CA -0.824 57.329 58.200 -0.078 0.000 0.983 84 S CB 2.133 65.296 63.200 -0.063 0.000 1.101 84 S HN 0.694 nan 8.310 nan 0.000 0.514 85 M N 1.796 121.394 119.600 -0.003 0.000 2.386 85 M HA 0.513 4.997 4.480 0.006 0.000 0.293 85 M C -1.895 174.432 176.300 0.045 0.000 1.120 85 M CA -0.157 55.162 55.300 0.031 0.000 0.909 85 M CB 1.967 34.620 32.600 0.088 0.000 1.661 85 M HN 0.990 nan 8.290 nan 0.000 0.452 86 E N 2.760 122.991 120.200 0.051 0.000 2.291 86 E HA 0.379 4.733 4.350 0.006 0.000 0.276 86 E C 0.007 176.645 176.600 0.064 0.000 0.896 86 E CA 0.439 56.869 56.400 0.049 0.000 0.774 86 E CB 1.815 31.532 29.700 0.028 0.000 1.227 86 E HN 1.013 nan 8.360 nan 0.000 0.413 87 G N 3.022 111.862 108.800 0.067 0.000 2.341 87 G HA2 -0.255 3.708 3.960 0.006 0.000 0.292 87 G HA3 -0.255 3.708 3.960 0.006 0.000 0.292 87 G C 0.955 175.911 174.900 0.093 0.000 1.021 87 G CA 1.052 46.194 45.100 0.069 0.000 0.905 87 G HN 1.538 nan 8.290 nan 0.000 0.508 88 G N -1.669 107.213 108.800 0.136 0.000 2.179 88 G HA2 -0.269 3.694 3.960 0.006 0.000 0.260 88 G HA3 -0.269 3.694 3.960 0.006 0.000 0.260 88 G C 0.321 175.385 174.900 0.273 0.000 0.977 88 G CA 1.024 46.248 45.100 0.207 0.000 0.641 88 G HN 1.072 nan 8.290 nan 0.000 0.533 89 K N 0.422 120.930 120.400 0.181 0.000 2.213 89 K HA 0.640 4.964 4.320 0.006 0.000 0.270 89 K C 0.340 176.995 176.600 0.090 0.000 1.002 89 K CA -0.651 55.732 56.287 0.160 0.000 0.868 89 K CB 1.604 34.157 32.500 0.087 0.000 1.093 89 K HN 0.182 nan 8.250 nan 0.000 0.454 90 L N 2.180 123.428 121.223 0.043 0.000 2.350 90 L HA 0.267 4.611 4.340 0.006 0.000 0.275 90 L C 0.073 176.856 176.870 -0.145 0.000 1.099 90 L CA -0.183 54.580 54.840 -0.129 0.000 0.808 90 L CB 1.291 43.151 42.059 -0.332 0.000 1.149 90 L HN 0.592 nan 8.230 nan 0.000 0.442 91 T N 4.233 118.679 114.554 -0.181 0.000 2.809 91 T HA 0.569 4.923 4.350 0.006 0.000 0.284 91 T C -0.252 174.272 174.700 -0.293 0.000 0.992 91 T CA -0.290 61.703 62.100 -0.179 0.000 0.957 91 T CB 0.908 69.709 68.868 -0.112 0.000 0.942 91 T HN 0.260 nan 8.240 nan 0.000 0.439 92 I N 2.472 122.839 120.570 -0.338 0.000 2.362 92 I HA 0.304 4.477 4.170 0.006 0.000 0.289 92 I C 0.240 176.100 176.117 -0.429 0.000 0.994 92 I CA -0.705 60.281 61.300 -0.523 0.000 1.158 92 I CB 1.755 39.288 38.000 -0.777 0.000 1.315 92 I HN 0.484 nan 8.210 nan 0.000 0.451 93 S N 6.436 121.885 115.700 -0.419 0.000 2.955 93 S HA 0.398 4.871 4.470 0.006 0.000 0.294 93 S C -0.169 174.135 174.600 -0.493 0.000 1.198 93 S CA -0.478 57.526 58.200 -0.327 0.000 1.008 93 S CB -0.416 62.651 63.200 -0.222 0.000 1.279 93 S HN 0.252 nan 8.310 nan 0.000 0.508 94 F N 2.607 122.235 119.950 -0.537 0.000 2.403 94 F HA 0.265 4.795 4.527 0.005 0.000 0.320 94 F C -0.918 174.467 175.800 -0.691 0.000 1.176 94 F CA -1.808 55.706 58.000 -0.811 0.000 1.206 94 F CB -0.118 38.224 39.000 -1.096 0.000 1.235 94 F HN 0.313 nan 8.300 nan 0.000 0.565 95 P HA -0.194 nan 4.420 nan 0.000 0.216 95 P C 0.922 178.106 177.300 -0.193 0.000 1.157 95 P CA 2.045 64.952 63.100 -0.322 0.000 0.880 95 P CB 0.164 31.693 31.700 -0.285 0.000 0.791 96 K N -2.727 117.570 120.400 -0.173 0.000 2.353 96 K HA 0.119 4.442 4.320 0.006 0.000 0.195 96 K C 0.005 176.690 176.600 0.143 0.000 1.031 96 K CA 0.170 56.453 56.287 -0.006 0.000 1.079 96 K CB 0.460 33.011 32.500 0.085 0.000 0.857 96 K HN 0.339 nan 8.250 nan 0.000 0.535 97 Y N -2.717 117.603 120.300 0.032 0.000 2.702 97 Y HA 0.338 4.891 4.550 0.005 0.000 0.336 97 Y C -1.560 174.415 175.900 0.125 0.000 1.203 97 Y CA -1.633 56.527 58.100 0.100 0.000 1.072 97 Y CB 0.526 39.126 38.460 0.233 0.000 1.327 97 Y HN -0.342 nan 8.280 nan 0.000 0.456 98 Q N 1.967 121.921 119.800 0.256 0.000 2.241 98 Q HA 0.352 4.695 4.340 0.006 0.000 0.254 98 Q C -1.350 174.811 176.000 0.269 0.000 0.917 98 Q CA -0.565 55.326 55.803 0.146 0.000 0.919 98 Q CB 2.014 30.799 28.738 0.078 0.000 1.237 98 Q HN 0.755 nan 8.270 nan 0.000 0.434 99 Q N 1.180 121.099 119.800 0.198 0.000 2.331 99 Q HA 0.445 4.789 4.340 0.006 0.000 0.267 99 Q C -1.305 174.712 176.000 0.029 0.000 1.006 99 Q CA -0.401 55.520 55.803 0.197 0.000 0.818 99 Q CB 1.454 30.398 28.738 0.344 0.000 1.276 99 Q HN 0.659 nan 8.270 nan 0.000 0.450 100 T N 0.435 114.999 114.554 0.018 0.000 2.841 100 T HA 0.844 5.198 4.350 0.006 0.000 0.283 100 T C -0.531 174.175 174.700 0.011 0.000 1.000 100 T CA -0.631 61.463 62.100 -0.009 0.000 0.977 100 T CB 1.646 70.518 68.868 0.007 0.000 0.979 100 T HN 0.443 nan 8.240 nan 0.000 0.446 101 T N 2.855 117.424 114.554 0.025 0.000 2.916 101 T HA 0.676 5.029 4.350 0.006 0.000 0.298 101 T C -0.983 173.889 174.700 0.286 0.000 1.031 101 T CA -0.873 61.308 62.100 0.135 0.000 0.993 101 T CB 1.756 70.697 68.868 0.123 0.000 1.045 101 T HN 0.964 nan 8.240 nan 0.000 0.454 102 E N 1.710 122.072 120.200 0.270 0.000 2.445 102 E HA 0.591 4.945 4.350 0.006 0.000 0.279 102 E C -1.426 175.126 176.600 -0.080 0.000 1.018 102 E CA -1.110 55.419 56.400 0.214 0.000 0.816 102 E CB 1.116 30.885 29.700 0.115 0.000 1.356 102 E HN 0.245 nan 8.360 nan 0.000 0.462 103 I N 1.789 122.152 120.570 -0.346 0.000 2.304 103 I HA 0.341 4.514 4.170 0.006 0.000 0.291 103 I C -0.380 175.646 176.117 -0.151 0.000 1.018 103 I CA -0.344 60.743 61.300 -0.355 0.000 1.260 103 I CB 0.647 38.356 38.000 -0.484 0.000 1.390 103 I HN 0.538 nan 8.210 nan 0.000 0.475 104 S N 4.120 119.766 115.700 -0.090 0.000 2.594 104 S HA 0.610 5.084 4.470 0.006 0.000 0.296 104 S C 0.555 175.149 174.600 -0.011 0.000 1.124 104 S CA 0.100 58.279 58.200 -0.036 0.000 1.011 104 S CB 1.207 64.396 63.200 -0.019 0.000 1.016 104 S HN 1.097 nan 8.310 nan 0.000 0.485 105 G N 2.918 111.718 108.800 0.001 0.000 2.283 105 G HA2 -0.044 3.919 3.960 0.006 0.000 0.280 105 G HA3 -0.044 3.919 3.960 0.006 0.000 0.280 105 G C 1.259 176.180 174.900 0.035 0.000 1.029 105 G CA 0.778 45.888 45.100 0.015 0.000 0.840 105 G HN 2.217 nan 8.290 nan 0.000 0.505 106 G N -1.760 107.067 108.800 0.045 0.000 2.184 106 G HA2 -0.268 3.696 3.960 0.006 0.000 0.264 106 G HA3 -0.268 3.696 3.960 0.006 0.000 0.264 106 G C 0.413 175.439 174.900 0.209 0.000 0.975 106 G CA 1.216 46.379 45.100 0.104 0.000 0.642 106 G HN 1.045 nan 8.290 nan 0.000 0.536 107 K N -0.379 120.093 120.400 0.120 0.000 2.208 107 K HA 0.656 4.980 4.320 0.006 0.000 0.247 107 K C -0.459 176.068 176.600 -0.121 0.000 0.953 107 K CA -1.211 55.153 56.287 0.128 0.000 0.837 107 K CB 2.415 34.961 32.500 0.077 0.000 1.131 107 K HN 0.223 nan 8.250 nan 0.000 0.431 108 L N 2.218 123.245 121.223 -0.327 0.000 2.278 108 L HA 0.189 4.533 4.340 0.006 0.000 0.287 108 L C -1.046 175.727 176.870 -0.161 0.000 1.072 108 L CA -0.227 54.310 54.840 -0.506 0.000 0.819 108 L CB 0.767 42.258 42.059 -0.946 0.000 1.176 108 L HN 0.270 nan 8.230 nan 0.000 0.435 109 V N 5.438 125.305 119.914 -0.080 0.000 2.357 109 V HA 0.449 4.573 4.120 0.006 0.000 0.284 109 V C -0.272 175.841 176.094 0.031 0.000 1.018 109 V CA -0.638 61.654 62.300 -0.013 0.000 0.841 109 V CB 1.307 33.125 31.823 -0.009 0.000 0.991 109 V HN 0.731 nan 8.190 nan 0.000 0.437 110 E N 2.711 122.929 120.200 0.030 0.000 2.165 110 E HA 0.526 4.880 4.350 0.006 0.000 0.266 110 E C -0.884 175.706 176.600 -0.016 0.000 0.889 110 E CA -0.515 55.909 56.400 0.039 0.000 0.756 110 E CB 2.093 31.839 29.700 0.076 0.000 1.131 110 E HN 0.608 nan 8.360 nan 0.000 0.411 111 T N 1.883 116.425 114.554 -0.021 0.000 2.786 111 T HA 0.332 4.686 4.350 0.006 0.000 0.283 111 T C -0.400 174.256 174.700 -0.074 0.000 0.992 111 T CA -0.662 61.403 62.100 -0.058 0.000 0.954 111 T CB 1.154 70.008 68.868 -0.022 0.000 0.934 111 T HN 0.188 nan 8.240 nan 0.000 0.440 112 S N 2.685 118.250 115.700 -0.225 0.000 2.437 112 S HA 0.590 5.064 4.470 0.006 0.000 0.305 112 S C -0.058 174.464 174.600 -0.131 0.000 1.109 112 S CA -0.780 57.263 58.200 -0.263 0.000 1.099 112 S CB 1.150 63.795 63.200 -0.925 0.000 1.004 112 S HN 0.653 nan 8.310 nan 0.000 0.475 113 T N 2.885 117.539 114.554 0.166 0.000 2.815 113 T HA 0.696 5.049 4.350 0.006 0.000 0.289 113 T C -0.261 174.625 174.700 0.310 0.000 1.000 113 T CA -0.428 61.793 62.100 0.201 0.000 0.958 113 T CB 1.288 70.226 68.868 0.116 0.000 0.944 113 T HN 0.709 nan 8.240 nan 0.000 0.442 114 A N 2.389 125.396 122.820 0.312 0.000 2.384 114 A HA 0.929 5.253 4.320 0.006 0.000 0.312 114 A C -0.257 177.372 177.584 0.075 0.000 1.113 114 A CA -0.868 51.275 52.037 0.176 0.000 0.779 114 A CB 1.765 20.772 19.000 0.013 0.000 1.307 114 A HN 0.672 nan 8.150 nan 0.000 0.436 115 S N -0.214 115.504 115.700 0.029 0.000 2.571 115 S HA 0.788 5.262 4.470 0.006 0.000 0.284 115 S C -0.118 174.472 174.600 -0.016 0.000 1.128 115 S CA 0.295 58.501 58.200 0.010 0.000 0.970 115 S CB 1.238 64.448 63.200 0.017 0.000 1.039 115 S HN 2.000 nan 8.310 nan 0.000 0.485 116 G N 1.827 110.614 108.800 -0.022 0.000 2.846 116 G HA2 0.653 4.616 3.960 0.006 0.000 0.299 116 G HA3 0.653 4.616 3.960 0.006 0.000 0.299 116 G C 0.747 175.633 174.900 -0.024 0.000 1.242 116 G CA 0.040 45.121 45.100 -0.031 0.000 0.800 116 G HN 1.083 nan 8.290 nan 0.000 0.538 117 A N -0.260 122.543 122.820 -0.027 0.000 1.858 117 A HA -0.053 4.270 4.320 0.006 0.000 0.216 117 A C 2.214 179.787 177.584 -0.018 0.000 1.190 117 A CA 2.466 54.490 52.037 -0.022 0.000 0.617 117 A CB -0.747 18.239 19.000 -0.024 0.000 0.827 117 A HN 0.653 nan 8.150 nan 0.000 0.443 118 Q N -0.775 119.012 119.800 -0.021 0.000 2.364 118 Q HA 0.280 4.624 4.340 0.006 0.000 0.207 118 Q C 1.002 176.996 176.000 -0.010 0.000 0.970 118 Q CA 1.201 56.995 55.803 -0.016 0.000 0.888 118 Q CB -0.514 28.212 28.738 -0.020 0.000 0.951 118 Q HN 1.111 nan 8.270 nan 0.000 0.469 119 G N 0.917 109.711 108.800 -0.010 0.000 2.265 119 G HA2 -0.152 3.811 3.960 0.006 0.000 0.246 119 G HA3 -0.152 3.811 3.960 0.006 0.000 0.246 119 G C -0.693 174.209 174.900 0.003 0.000 1.299 119 G CA -0.319 44.780 45.100 -0.002 0.000 1.117 119 G HN 0.453 nan 8.290 nan 0.000 0.485 120 T N -1.275 113.288 114.554 0.015 0.000 2.889 120 T HA 0.842 5.195 4.350 0.006 0.000 0.291 120 T C 0.151 174.876 174.700 0.042 0.000 0.995 120 T CA 0.794 62.912 62.100 0.031 0.000 1.092 120 T CB 1.656 70.546 68.868 0.036 0.000 0.954 120 T HN 2.265 nan 8.240 nan 0.000 0.506 121 A N 2.361 125.225 122.820 0.073 0.000 2.356 121 A HA 0.715 5.039 4.320 0.006 0.000 0.310 121 A C -0.807 176.909 177.584 0.219 0.000 1.075 121 A CA -0.824 51.284 52.037 0.119 0.000 0.746 121 A CB 1.656 20.712 19.000 0.092 0.000 1.221 121 A HN 0.872 nan 8.150 nan 0.000 0.443 122 V N 2.984 122.987 119.914 0.149 0.000 2.483 122 V HA 0.456 4.580 4.120 0.006 0.000 0.297 122 V C -0.819 175.256 176.094 -0.031 0.000 1.027 122 V CA -0.489 61.849 62.300 0.064 0.000 0.855 122 V CB 1.404 33.244 31.823 0.028 0.000 0.995 122 V HN 0.852 nan 8.190 nan 0.000 0.424 123 L N 7.004 128.059 121.223 -0.279 0.000 2.272 123 L HA 0.729 5.072 4.340 0.006 0.000 0.289 123 L C -0.552 176.183 176.870 -0.225 0.000 1.032 123 L CA 0.128 54.775 54.840 -0.321 0.000 0.810 123 L CB 1.585 43.206 42.059 -0.730 0.000 1.205 123 L HN 0.441 nan 8.230 nan 0.000 0.422 124 V N 6.180 126.034 119.914 -0.100 0.000 2.378 124 V HA 0.577 4.700 4.120 0.006 0.000 0.288 124 V C 0.031 176.104 176.094 -0.034 0.000 1.016 124 V CA -0.611 61.652 62.300 -0.062 0.000 0.840 124 V CB 1.266 33.072 31.823 -0.028 0.000 0.994 124 V HN 0.709 nan 8.190 nan 0.000 0.431 125 R N 2.581 123.063 120.500 -0.029 0.000 2.445 125 R HA 0.707 5.050 4.340 0.006 0.000 0.308 125 R C -0.742 175.563 176.300 0.008 0.000 0.961 125 R CA -0.515 55.584 56.100 -0.002 0.000 0.862 125 R CB 2.139 32.445 30.300 0.011 0.000 1.144 125 R HN 0.644 nan 8.270 nan 0.000 0.447 126 T N 1.387 115.949 114.554 0.014 0.000 2.812 126 T HA 0.353 4.707 4.350 0.006 0.000 0.282 126 T C -0.506 174.219 174.700 0.042 0.000 0.990 126 T CA -0.486 61.625 62.100 0.019 0.000 0.960 126 T CB 1.604 70.483 68.868 0.018 0.000 0.948 126 T HN 0.384 nan 8.240 nan 0.000 0.438 127 S N 2.776 118.514 115.700 0.064 0.000 2.503 127 S HA 0.557 5.030 4.470 0.006 0.000 0.301 127 S C -0.228 174.537 174.600 0.275 0.000 1.087 127 S CA -1.161 57.127 58.200 0.146 0.000 1.042 127 S CB 1.369 64.675 63.200 0.178 0.000 1.043 127 S HN 0.776 nan 8.310 nan 0.000 0.489 128 K N 0.993 121.544 120.400 0.252 0.000 2.118 128 K HA 0.482 4.806 4.320 0.006 0.000 0.254 128 K C -0.588 176.120 176.600 0.181 0.000 0.961 128 K CA -0.972 55.460 56.287 0.243 0.000 0.876 128 K CB 1.186 33.740 32.500 0.089 0.000 1.077 128 K HN 0.387 nan 8.250 nan 0.000 0.440 129 K N 1.534 121.885 120.400 -0.081 0.000 2.412 129 K HA 0.012 4.336 4.320 0.006 0.000 0.281 129 K C 0.498 176.936 176.600 -0.270 0.000 1.027 129 K CA -0.243 55.739 56.287 -0.508 0.000 0.989 129 K CB 0.661 32.745 32.500 -0.694 0.000 0.935 129 K HN 0.642 nan 8.250 nan 0.000 0.475 130 V N 2.512 122.266 119.914 -0.267 0.000 3.477 130 V HA 0.282 4.406 4.120 0.006 0.000 0.297 130 V C 0.079 176.067 176.094 -0.177 0.000 1.433 130 V CA -0.317 61.881 62.300 -0.171 0.000 1.052 130 V CB 0.037 31.788 31.823 -0.120 0.000 0.895 130 V HN 0.566 nan 8.190 nan 0.000 0.438 131 L N 3.034 124.118 121.223 -0.231 0.000 2.353 131 L HA 0.646 4.990 4.340 0.006 0.000 0.270 131 L C -0.282 176.461 176.870 -0.212 0.000 1.003 131 L CA -0.605 54.120 54.840 -0.192 0.000 0.862 131 L CB 1.760 43.708 42.059 -0.185 0.000 1.221 131 L HN 0.317 nan 8.230 nan 0.000 0.430 132 V N 0.000 119.815 119.914 -0.165 0.000 2.409 132 V HA 0.000 4.124 4.120 0.006 0.000 0.244 132 V CA 0.000 62.207 62.300 -0.156 0.000 1.235 132 V CB 0.000 31.745 31.823 -0.130 0.000 1.184 132 V HN 0.000 nan 8.190 nan 0.000 0.556