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 3opq_1_C DATA FIRST_RESID 2 DATA SEQUENCE SVQVGVIXGS KSDWSTXKEC CDILDNLGIG YECEVVSAHR TPDKXFDYAE DATA SEQUENCE TAKERGLKVI IAGAGGAAHL PGXVAAKTTL PVLGVPVKSS TLNGQDSLLS DATA SEQUENCE IVQXPAGIPV ATFAIGXAGA KNAALFAASI LQHTDINIAK ALAEFRAEQT DATA SEQUENCE RFVLENPDPR 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.597 174.600 -0.005 0.000 1.055 2 S CA 0.000 58.194 58.200 -0.011 0.000 1.107 2 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 3 V N 4.337 124.244 119.914 -0.011 0.000 2.405 3 V HA 0.275 4.395 4.120 0.000 0.000 0.264 3 V C 0.973 177.081 176.094 0.023 0.000 1.048 3 V CA 0.244 62.544 62.300 0.000 0.000 0.966 3 V CB 0.437 32.251 31.823 -0.016 0.000 1.015 3 V HN 1.012 nan 8.190 nan 0.000 0.477 4 Q N 3.078 122.908 119.800 0.050 0.000 2.316 4 Q HA 0.247 4.587 4.340 0.000 0.000 0.235 4 Q C -0.178 175.865 176.000 0.072 0.000 0.863 4 Q CA 0.201 56.034 55.803 0.050 0.000 0.939 4 Q CB 1.633 30.397 28.738 0.043 0.000 1.108 4 Q HN 0.632 nan 8.270 nan 0.000 0.522 5 V N 0.528 120.511 119.914 0.115 0.000 2.495 5 V HA 0.560 4.680 4.120 0.000 0.000 0.298 5 V C 0.016 176.220 176.094 0.184 0.000 1.031 5 V CA -0.908 61.473 62.300 0.134 0.000 0.871 5 V CB 1.632 33.528 31.823 0.122 0.000 0.988 5 V HN 0.160 nan 8.190 nan 0.000 0.432 6 G N 3.175 112.086 108.800 0.184 0.000 2.329 6 G HA2 0.539 4.499 3.960 0.000 0.000 0.309 6 G HA3 0.539 4.499 3.960 0.000 0.000 0.309 6 G C -0.788 174.239 174.900 0.212 0.000 1.110 6 G CA -0.309 44.949 45.100 0.263 0.000 0.923 6 G HN 0.543 nan 8.290 nan 0.000 0.430 7 V N 5.129 125.164 119.914 0.202 0.000 2.328 7 V HA 0.452 4.572 4.120 0.000 0.000 0.278 7 V C 0.518 176.666 176.094 0.090 0.000 1.021 7 V CA -0.463 61.916 62.300 0.132 0.000 0.838 7 V CB 0.200 32.102 31.823 0.132 0.000 0.999 7 V HN 0.729 nan 8.190 nan 0.000 0.447 11 S N -0.650 115.055 115.700 0.009 0.000 2.596 11 S HA 0.532 5.002 4.470 0.000 0.000 0.270 11 S C 0.410 175.031 174.600 0.035 0.000 1.155 11 S CA -0.158 58.050 58.200 0.013 0.000 0.827 11 S CB 1.941 65.151 63.200 0.017 0.000 1.130 11 S HN 0.059 nan 8.310 nan 0.000 0.467 12 K N 0.963 121.377 120.400 0.023 0.000 2.152 12 K HA -0.110 4.210 4.320 0.000 0.000 0.206 12 K C 2.214 178.875 176.600 0.102 0.000 1.048 12 K CA 1.753 58.063 56.287 0.039 0.000 0.933 12 K CB -0.395 32.107 32.500 0.003 0.000 0.721 12 K HN 0.756 nan 8.250 nan 0.000 0.447 13 S N 0.968 116.713 115.700 0.075 0.000 2.474 13 S HA -0.123 4.347 4.470 0.000 0.000 0.235 13 S C 1.189 175.846 174.600 0.094 0.000 0.997 13 S CA 1.141 59.389 58.200 0.080 0.000 0.949 13 S CB -0.087 63.141 63.200 0.047 0.000 0.766 13 S HN 0.167 nan 8.310 nan 0.000 0.517 14 D N 0.447 120.908 120.400 0.102 0.000 2.348 14 D HA -0.044 4.596 4.640 0.000 0.000 0.216 14 D C 1.266 177.662 176.300 0.160 0.000 0.970 14 D CA 0.309 54.369 54.000 0.100 0.000 0.889 14 D CB -0.432 40.417 40.800 0.082 0.000 0.912 14 D HN 0.641 nan 8.370 nan 0.000 0.524 15 W N 2.121 123.415 121.300 -0.011 0.000 2.342 15 W HA -0.252 4.408 4.660 -0.000 0.000 0.297 15 W C 2.005 178.518 176.519 -0.010 0.000 1.213 15 W CA 1.620 58.960 57.345 -0.009 0.000 1.251 15 W CB 0.176 29.634 29.460 -0.003 0.000 1.136 15 W HN 0.037 nan 8.180 nan 0.000 0.526 16 S N -0.098 115.572 115.700 -0.050 0.000 2.442 16 S HA -0.108 4.362 4.470 0.000 0.000 0.236 16 S C 0.941 175.411 174.600 -0.216 0.000 1.007 16 S CA 1.272 59.363 58.200 -0.182 0.000 0.965 16 S CB -0.813 62.349 63.200 -0.064 0.000 0.773 16 S HN 0.011 nan 8.310 nan 0.000 0.504 20 E N 1.116 121.066 120.200 -0.416 0.000 2.110 20 E HA -0.172 4.178 4.350 0.000 0.000 0.193 20 E C 1.791 178.256 176.600 -0.225 0.000 0.988 20 E CA 1.278 57.524 56.400 -0.257 0.000 0.804 20 E CB -0.382 29.201 29.700 -0.195 0.000 0.745 20 E HN 0.417 nan 8.360 nan 0.000 0.458 21 C N 0.751 119.909 119.300 -0.236 0.000 2.413 21 C HA -0.204 4.256 4.460 0.000 0.000 0.278 21 C C 3.049 177.869 174.990 -0.282 0.000 1.224 21 C CA 1.204 60.086 59.018 -0.228 0.000 1.732 21 C CB -1.138 26.490 27.740 -0.188 0.000 2.050 21 C HN 0.527 nan 8.230 nan 0.000 0.463 22 C N 0.672 119.784 119.300 -0.313 0.000 2.413 22 C HA -0.105 4.355 4.460 0.000 0.000 0.277 22 C C 2.226 177.028 174.990 -0.314 0.000 1.265 22 C CA 1.492 60.229 59.018 -0.469 0.000 1.752 22 C CB -1.523 26.108 27.740 -0.181 0.000 1.998 22 C HN 0.645 nan 8.230 nan 0.000 0.489 23 D N 0.787 121.075 120.400 -0.188 0.000 2.117 23 D HA -0.050 4.590 4.640 0.000 0.000 0.197 23 D C 1.992 178.242 176.300 -0.085 0.000 0.987 23 D CA 1.031 54.975 54.000 -0.093 0.000 0.829 23 D CB -0.336 40.410 40.800 -0.091 0.000 0.961 23 D HN 0.457 nan 8.370 nan 0.000 0.460 24 I N 0.475 120.965 120.570 -0.133 0.000 2.252 24 I HA -0.218 3.952 4.170 0.000 0.000 0.245 24 I C 2.346 178.378 176.117 -0.141 0.000 1.102 24 I CA 0.601 61.821 61.300 -0.132 0.000 1.385 24 I CB -0.216 37.658 38.000 -0.211 0.000 1.064 24 I HN 0.002 nan 8.210 nan 0.000 0.414 25 L N 0.295 121.399 121.223 -0.197 0.000 2.043 25 L HA -0.282 4.058 4.340 0.000 0.000 0.212 25 L C 2.236 179.110 176.870 0.006 0.000 1.075 25 L CA 1.397 56.145 54.840 -0.153 0.000 0.752 25 L CB -0.758 41.099 42.059 -0.337 0.000 0.891 25 L HN 0.306 nan 8.230 nan 0.000 0.432 26 D N 0.119 120.546 120.400 0.044 0.000 2.117 26 D HA -0.163 4.477 4.640 0.000 0.000 0.197 26 D C 1.863 178.212 176.300 0.082 0.000 0.987 26 D CA 1.373 55.460 54.000 0.144 0.000 0.829 26 D CB -0.238 40.654 40.800 0.153 0.000 0.961 26 D HN 0.479 nan 8.370 nan 0.000 0.460 27 N N -0.010 118.720 118.700 0.049 0.000 2.244 27 N HA -0.034 4.706 4.740 0.000 0.000 0.183 27 N C 1.641 177.186 175.510 0.059 0.000 1.016 27 N CA 0.309 53.397 53.050 0.062 0.000 0.866 27 N CB 0.098 38.639 38.487 0.089 0.000 0.980 27 N HN 0.115 nan 8.380 nan 0.000 0.430 28 L N -0.373 120.864 121.223 0.024 0.000 2.599 28 L HA 0.195 4.535 4.340 0.000 0.000 0.230 28 L C 1.070 177.956 176.870 0.028 0.000 1.141 28 L CA 0.012 54.859 54.840 0.013 0.000 0.877 28 L CB -0.164 41.867 42.059 -0.047 0.000 1.009 28 L HN 0.224 nan 8.230 nan 0.000 0.447 29 G N 1.123 109.952 108.800 0.048 0.000 2.147 29 G HA2 -0.270 3.690 3.960 0.000 0.000 0.244 29 G HA3 -0.270 3.690 3.960 0.000 0.000 0.244 29 G C 0.082 175.018 174.900 0.061 0.000 1.005 29 G CA -0.228 44.904 45.100 0.053 0.000 0.713 29 G HN 0.303 nan 8.290 nan 0.000 0.515 30 I N 1.464 122.085 120.570 0.084 0.000 2.331 30 I HA 0.482 4.652 4.170 0.000 0.000 0.292 30 I C 1.292 177.518 176.117 0.182 0.000 0.998 30 I CA -0.430 60.928 61.300 0.096 0.000 1.267 30 I CB 1.489 39.529 38.000 0.067 0.000 1.386 30 I HN 0.143 nan 8.210 nan 0.000 0.476 31 G N 6.087 114.957 108.800 0.116 0.000 2.398 31 G HA2 0.319 4.279 3.960 0.000 0.000 0.246 31 G HA3 0.319 4.279 3.960 0.000 0.000 0.246 31 G C -0.991 174.000 174.900 0.152 0.000 1.289 31 G CA 0.124 45.268 45.100 0.072 0.000 0.869 31 G HN 0.661 nan 8.290 nan 0.000 0.543 32 Y N -1.040 119.278 120.300 0.031 0.000 2.670 32 Y HA 0.716 5.266 4.550 -0.000 0.000 0.334 32 Y C -0.472 175.459 175.900 0.051 0.000 1.185 32 Y CA -1.736 56.391 58.100 0.045 0.000 1.053 32 Y CB 1.152 39.643 38.460 0.052 0.000 1.298 32 Y HN 0.700 nan 8.280 nan 0.000 0.459 33 E N 1.061 121.339 120.200 0.131 0.000 2.277 33 E HA 0.723 5.073 4.350 0.000 0.000 0.266 33 E C -1.310 175.459 176.600 0.282 0.000 0.901 33 E CA -1.111 55.342 56.400 0.088 0.000 0.782 33 E CB 2.445 32.193 29.700 0.080 0.000 1.228 33 E HN 1.032 nan 8.360 nan 0.000 0.424 34 C N 0.291 119.716 119.300 0.209 0.000 2.547 34 C HA 0.821 5.281 4.460 0.000 0.000 0.313 34 C C -0.553 174.457 174.990 0.033 0.000 1.191 34 C CA -0.595 58.530 59.018 0.179 0.000 1.474 34 C CB 0.543 28.436 27.740 0.254 0.000 2.081 34 C HN 1.019 nan 8.230 nan 0.000 0.476 35 E N 1.646 121.846 120.200 0.001 0.000 2.343 35 E HA 0.565 4.915 4.350 0.000 0.000 0.278 35 E C -1.447 175.100 176.600 -0.089 0.000 0.910 35 E CA -0.566 55.800 56.400 -0.055 0.000 0.757 35 E CB 2.427 32.107 29.700 -0.034 0.000 1.218 35 E HN 0.699 nan 8.360 nan 0.000 0.435 36 V N 3.754 123.613 119.914 -0.091 0.000 2.427 36 V HA 0.244 4.364 4.120 0.000 0.000 0.268 36 V C -0.414 175.624 176.094 -0.092 0.000 1.046 36 V CA -0.290 61.963 62.300 -0.079 0.000 0.970 36 V CB 0.962 32.746 31.823 -0.065 0.000 1.001 36 V HN 0.397 nan 8.190 nan 0.000 0.476 37 V N 4.469 124.312 119.914 -0.118 0.000 2.409 37 V HA 0.338 4.458 4.120 0.000 0.000 0.290 37 V C 0.096 176.132 176.094 -0.096 0.000 1.017 37 V CA -0.270 61.952 62.300 -0.131 0.000 0.841 37 V CB 1.932 33.601 31.823 -0.257 0.000 1.003 37 V HN 0.818 nan 8.190 nan 0.000 0.426 38 S N 3.516 119.176 115.700 -0.067 0.000 2.452 38 S HA 0.566 5.036 4.470 0.000 0.000 0.284 38 S C 1.299 175.842 174.600 -0.096 0.000 1.171 38 S CA 0.155 58.314 58.200 -0.068 0.000 1.064 38 S CB 1.545 64.727 63.200 -0.030 0.000 0.967 38 S HN 0.959 nan 8.310 nan 0.000 0.484 39 A N 4.161 126.867 122.820 -0.189 0.000 1.972 39 A HA -0.049 4.271 4.320 0.000 0.000 0.219 39 A C 1.448 178.877 177.584 -0.259 0.000 1.169 39 A CA 1.632 53.513 52.037 -0.261 0.000 0.635 39 A CB -0.715 18.044 19.000 -0.402 0.000 0.810 39 A HN 1.009 nan 8.150 nan 0.000 0.446 40 H N -2.217 116.852 119.070 -0.001 0.000 2.557 40 H HA 0.219 4.775 4.556 0.000 0.000 0.281 40 H C 2.175 177.492 175.328 -0.017 0.000 0.990 40 H CA 0.478 56.522 56.048 -0.007 0.000 1.278 40 H CB 0.304 30.053 29.762 -0.022 0.000 1.451 40 H HN 0.326 nan 8.280 nan 0.000 0.516 41 R N 0.383 120.930 120.500 0.078 0.000 2.237 41 R HA 0.062 4.402 4.340 0.000 0.000 0.195 41 R C 0.349 176.654 176.300 0.008 0.000 0.956 41 R CA 1.342 57.464 56.100 0.037 0.000 1.029 41 R CB 0.639 30.955 30.300 0.027 0.000 0.972 41 R HN 0.204 nan 8.270 nan 0.000 0.493 42 T N -1.862 112.689 114.554 -0.006 0.000 3.630 42 T HA 0.251 4.601 4.350 0.000 0.000 0.238 42 T C -2.152 172.536 174.700 -0.021 0.000 1.195 42 T CA -1.433 60.660 62.100 -0.012 0.000 1.433 42 T CB 1.112 69.974 68.868 -0.010 0.000 0.940 42 T HN -0.133 nan 8.240 nan 0.000 0.641 43 P HA -0.079 nan 4.420 nan 0.000 0.215 43 P C 0.900 178.134 177.300 -0.110 0.000 1.153 43 P CA 1.146 64.190 63.100 -0.094 0.000 0.853 43 P CB 0.253 31.866 31.700 -0.145 0.000 0.788 44 D N 0.109 120.458 120.400 -0.084 0.000 2.117 44 D HA -0.113 4.527 4.640 0.000 0.000 0.197 44 D C 1.290 177.635 176.300 0.075 0.000 0.987 44 D CA 0.981 54.967 54.000 -0.024 0.000 0.829 44 D CB -0.430 40.360 40.800 -0.016 0.000 0.961 44 D HN 0.292 nan 8.370 nan 0.000 0.460 48 D N -0.093 120.464 120.400 0.261 0.000 2.144 48 D HA -0.138 4.502 4.640 0.000 0.000 0.200 48 D C 1.914 178.289 176.300 0.125 0.000 0.978 48 D CA 1.393 55.485 54.000 0.155 0.000 0.833 48 D CB -0.368 40.510 40.800 0.131 0.000 0.961 48 D HN 0.347 nan 8.370 nan 0.000 0.470 49 Y N 1.579 121.912 120.300 0.056 0.000 2.145 49 Y HA -0.174 4.376 4.550 0.000 0.000 0.286 49 Y C 2.267 178.179 175.900 0.020 0.000 1.145 49 Y CA 1.848 59.970 58.100 0.036 0.000 1.148 49 Y CB -0.277 38.208 38.460 0.042 0.000 0.981 49 Y HN -0.053 nan 8.280 nan 0.000 0.507 50 A N 0.165 123.122 122.820 0.229 0.000 1.877 50 A HA -0.200 4.120 4.320 0.000 0.000 0.216 50 A C 2.069 179.636 177.584 -0.028 0.000 1.186 50 A CA 1.882 53.980 52.037 0.102 0.000 0.620 50 A CB -0.818 18.217 19.000 0.059 0.000 0.822 50 A HN 0.606 nan 8.150 nan 0.000 0.443 51 E N -0.763 119.413 120.200 -0.041 0.000 2.118 51 E HA -0.163 4.187 4.350 0.000 0.000 0.195 51 E C 1.950 178.512 176.600 -0.062 0.000 0.992 51 E CA 1.760 58.124 56.400 -0.060 0.000 0.804 51 E CB -0.213 29.465 29.700 -0.037 0.000 0.741 51 E HN 0.829 nan 8.360 nan 0.000 0.458 52 T N -2.561 111.945 114.554 -0.080 0.000 3.086 52 T HA 0.377 4.727 4.350 0.000 0.000 0.250 52 T C 1.733 176.344 174.700 -0.148 0.000 1.074 52 T CA 0.309 62.350 62.100 -0.098 0.000 0.988 52 T CB 0.513 69.327 68.868 -0.089 0.000 0.988 52 T HN 0.119 nan 8.240 nan 0.000 0.530 53 A N 2.583 125.288 122.820 -0.191 0.000 1.865 53 A HA -0.091 4.229 4.320 0.000 0.000 0.217 53 A C 2.356 179.870 177.584 -0.117 0.000 1.191 53 A CA 1.982 53.887 52.037 -0.220 0.000 0.623 53 A CB -0.777 18.107 19.000 -0.193 0.000 0.826 53 A HN 0.540 nan 8.150 nan 0.000 0.444 54 K N -0.378 119.977 120.400 -0.076 0.000 2.009 54 K HA -0.230 4.090 4.320 0.000 0.000 0.210 54 K C 2.157 178.729 176.600 -0.046 0.000 1.049 54 K CA 1.848 58.107 56.287 -0.047 0.000 0.929 54 K CB -0.220 32.260 32.500 -0.035 0.000 0.714 54 K HN 0.636 nan 8.250 nan 0.000 0.440 55 E N 0.424 120.593 120.200 -0.051 0.000 2.085 55 E HA -0.232 4.118 4.350 0.000 0.000 0.194 55 E C 1.664 178.235 176.600 -0.049 0.000 0.994 55 E CA 1.265 57.639 56.400 -0.044 0.000 0.801 55 E CB 0.073 29.747 29.700 -0.044 0.000 0.743 55 E HN 0.271 nan 8.360 nan 0.000 0.453 56 R N -1.173 119.285 120.500 -0.070 0.000 2.323 56 R HA 0.029 4.369 4.340 0.000 0.000 0.198 56 R C 1.287 177.555 176.300 -0.054 0.000 0.988 56 R CA 0.528 56.586 56.100 -0.070 0.000 1.041 56 R CB 0.317 30.552 30.300 -0.108 0.000 0.926 56 R HN 0.412 nan 8.270 nan 0.000 0.476 57 G N 0.541 109.314 108.800 -0.044 0.000 2.179 57 G HA2 -0.233 3.727 3.960 0.000 0.000 0.220 57 G HA3 -0.233 3.727 3.960 0.000 0.000 0.220 57 G C 0.148 175.037 174.900 -0.017 0.000 0.990 57 G CA -0.516 44.568 45.100 -0.026 0.000 0.646 57 G HN 0.131 nan 8.290 nan 0.000 0.517 58 L N 0.384 121.590 121.223 -0.027 0.000 2.485 58 L HA 0.288 4.628 4.340 0.000 0.000 0.275 58 L C 1.549 178.423 176.870 0.006 0.000 1.207 58 L CA -0.059 54.777 54.840 -0.005 0.000 0.855 58 L CB 0.497 42.544 42.059 -0.020 0.000 1.114 58 L HN -0.031 nan 8.230 nan 0.000 0.485 59 K N 1.964 122.380 120.400 0.026 0.000 2.365 59 K HA 0.302 4.622 4.320 0.000 0.000 0.195 59 K C -0.165 176.463 176.600 0.046 0.000 1.079 59 K CA 0.437 56.742 56.287 0.030 0.000 0.979 59 K CB 0.958 33.477 32.500 0.031 0.000 0.929 59 K HN 0.379 nan 8.250 nan 0.000 0.523 60 V N 1.816 121.767 119.914 0.062 0.000 2.888 60 V HA 0.442 4.562 4.120 0.000 0.000 0.309 60 V C -0.816 175.338 176.094 0.099 0.000 1.114 60 V CA -0.895 61.455 62.300 0.083 0.000 0.940 60 V CB 2.709 34.586 31.823 0.090 0.000 1.021 60 V HN -0.037 nan 8.190 nan 0.000 0.426 61 I N 4.293 124.929 120.570 0.111 0.000 2.433 61 I HA 0.543 4.713 4.170 0.000 0.000 0.292 61 I C -0.848 175.334 176.117 0.108 0.000 1.001 61 I CA -0.411 60.971 61.300 0.136 0.000 1.119 61 I CB 1.891 39.994 38.000 0.172 0.000 1.289 61 I HN 0.414 nan 8.210 nan 0.000 0.438 62 I N 5.775 126.400 120.570 0.091 0.000 2.382 62 I HA 0.591 4.761 4.170 0.000 0.000 0.286 62 I C -0.138 176.007 176.117 0.046 0.000 1.002 62 I CA -0.421 60.912 61.300 0.056 0.000 1.135 62 I CB 1.702 39.708 38.000 0.010 0.000 1.288 62 I HN 0.585 nan 8.210 nan 0.000 0.448 63 A N 4.808 127.655 122.820 0.044 0.000 2.330 63 A HA 0.824 5.144 4.320 0.000 0.000 0.313 63 A C -0.079 177.522 177.584 0.029 0.000 1.124 63 A CA -0.536 51.517 52.037 0.026 0.000 0.774 63 A CB 1.249 20.261 19.000 0.020 0.000 1.198 63 A HN 0.785 nan 8.150 nan 0.000 0.465 64 G N 0.592 109.404 108.800 0.021 0.000 2.379 64 G HA2 0.776 4.736 3.960 0.000 0.000 0.327 64 G HA3 0.776 4.736 3.960 0.000 0.000 0.327 64 G C -0.338 174.571 174.900 0.016 0.000 1.145 64 G CA 0.154 45.268 45.100 0.023 0.000 0.905 64 G HN 1.735 nan 8.290 nan 0.000 0.466 65 A N 0.634 123.465 122.820 0.018 0.000 2.612 65 A HA 0.965 5.285 4.320 0.000 0.000 0.293 65 A C -0.105 177.488 177.584 0.015 0.000 1.075 65 A CA -0.068 51.975 52.037 0.011 0.000 0.680 65 A CB 1.490 20.490 19.000 -0.001 0.000 1.279 65 A HN 1.718 nan 8.150 nan 0.000 0.411 66 G N -1.274 107.533 108.800 0.011 0.000 2.714 66 G HA2 0.803 4.763 3.960 0.000 0.000 0.292 66 G HA3 0.803 4.763 3.960 0.000 0.000 0.292 66 G C 0.627 175.528 174.900 0.001 0.000 1.308 66 G CA 0.200 45.305 45.100 0.009 0.000 0.964 66 G HN 2.443 nan 8.290 nan 0.000 0.484 67 G N -0.209 108.591 108.800 0.001 0.000 2.556 67 G HA2 0.225 4.185 3.960 0.000 0.000 0.283 67 G HA3 0.225 4.185 3.960 0.000 0.000 0.283 67 G C 0.858 175.753 174.900 -0.009 0.000 1.177 67 G CA 0.649 45.744 45.100 -0.009 0.000 0.978 67 G HN 2.141 nan 8.290 nan 0.000 0.554 68 A N 0.728 123.520 122.820 -0.047 0.000 2.797 68 A HA 0.698 5.018 4.320 0.000 0.000 0.296 68 A C 0.789 178.254 177.584 -0.199 0.000 1.580 68 A CA 1.412 53.404 52.037 -0.076 0.000 1.277 68 A CB -0.782 18.140 19.000 -0.130 0.000 1.101 68 A HN 2.331 nan 8.150 nan 0.000 0.562 69 A N 2.443 125.271 122.820 0.012 0.000 2.506 69 A HA 0.494 4.814 4.320 0.000 0.000 0.320 69 A C 0.437 178.128 177.584 0.178 0.000 1.424 69 A CA -0.389 51.670 52.037 0.037 0.000 1.044 69 A CB -0.501 18.527 19.000 0.047 0.000 1.140 69 A HN 0.924 nan 8.150 nan 0.000 0.538 70 H N 2.072 121.168 119.070 0.044 0.000 2.740 70 H HA 0.034 4.590 4.556 0.000 0.000 0.265 70 H C 1.691 176.996 175.328 -0.037 0.000 0.978 70 H CA 0.078 56.134 56.048 0.014 0.000 1.198 70 H CB 0.453 30.248 29.762 0.054 0.000 1.467 70 H HN 0.622 nan 8.280 nan 0.000 0.511 71 L N 2.593 123.833 121.223 0.028 0.000 1.970 71 L HA -0.077 4.263 4.340 0.000 0.000 0.212 71 L C -0.901 175.988 176.870 0.031 0.000 1.071 71 L CA 1.867 56.703 54.840 -0.006 0.000 0.751 71 L CB -0.907 41.122 42.059 -0.049 0.000 0.889 71 L HN 0.060 nan 8.230 nan 0.000 0.432 72 P HA -0.075 nan 4.420 nan 0.000 0.215 72 P C 0.787 178.114 177.300 0.045 0.000 1.157 72 P CA 1.539 64.665 63.100 0.043 0.000 0.874 72 P CB -0.466 31.261 31.700 0.044 0.000 0.790 76 A N 0.656 123.489 122.820 0.021 0.000 1.948 76 A HA -0.086 4.234 4.320 0.000 0.000 0.220 76 A C 2.115 179.688 177.584 -0.019 0.000 1.177 76 A CA 2.812 54.853 52.037 0.007 0.000 0.636 76 A CB -0.615 18.393 19.000 0.012 0.000 0.815 76 A HN 1.089 nan 8.150 nan 0.000 0.449 77 A N -1.685 121.117 122.820 -0.028 0.000 2.121 77 A HA -0.039 4.281 4.320 0.000 0.000 0.218 77 A C 1.816 179.324 177.584 -0.126 0.000 1.154 77 A CA 1.573 53.576 52.037 -0.057 0.000 0.679 77 A CB -0.083 18.896 19.000 -0.035 0.000 0.795 77 A HN 0.266 nan 8.150 nan 0.000 0.458 78 K N -0.989 119.315 120.400 -0.160 0.000 2.402 78 K HA 0.163 4.483 4.320 0.000 0.000 0.204 78 K C -0.145 176.372 176.600 -0.139 0.000 1.056 78 K CA 0.330 56.468 56.287 -0.247 0.000 1.069 78 K CB 0.592 32.810 32.500 -0.470 0.000 0.888 78 K HN 0.327 nan 8.250 nan 0.000 0.546 79 T N -0.352 114.157 114.554 -0.075 0.000 2.900 79 T HA 0.189 4.539 4.350 0.000 0.000 0.303 79 T C 0.651 175.335 174.700 -0.027 0.000 1.142 79 T CA -0.356 61.719 62.100 -0.043 0.000 1.007 79 T CB 1.557 70.415 68.868 -0.015 0.000 1.156 79 T HN 0.150 nan 8.240 nan 0.000 0.490 80 T N 1.858 116.399 114.554 -0.021 0.000 3.129 80 T HA 0.336 4.686 4.350 0.000 0.000 0.251 80 T C 1.017 175.719 174.700 0.003 0.000 1.117 80 T CA -0.113 61.981 62.100 -0.010 0.000 1.034 80 T CB -0.461 68.399 68.868 -0.012 0.000 0.968 80 T HN 0.456 nan 8.240 nan 0.000 0.526 81 L N 2.493 123.721 121.223 0.008 0.000 2.483 81 L HA 0.271 4.611 4.340 0.000 0.000 0.276 81 L C -1.888 175.007 176.870 0.041 0.000 1.213 81 L CA -2.001 52.854 54.840 0.024 0.000 0.843 81 L CB -0.144 41.932 42.059 0.028 0.000 1.107 81 L HN 0.041 nan 8.230 nan 0.000 0.487 82 P HA 0.056 nan 4.420 nan 0.000 0.267 82 P C -0.837 176.519 177.300 0.093 0.000 1.209 82 P CA 0.006 63.157 63.100 0.084 0.000 0.763 82 P CB 0.658 32.432 31.700 0.123 0.000 0.816 83 V N 5.342 125.305 119.914 0.081 0.000 2.417 83 V HA 0.322 4.442 4.120 0.000 0.000 0.291 83 V C 0.424 176.575 176.094 0.094 0.000 1.024 83 V CA -0.647 61.703 62.300 0.084 0.000 0.861 83 V CB 1.441 33.302 31.823 0.064 0.000 0.985 83 V HN 0.338 nan 8.190 nan 0.000 0.436 84 L N 4.498 125.797 121.223 0.126 0.000 2.296 84 L HA 0.745 5.085 4.340 0.000 0.000 0.286 84 L C 0.680 177.645 176.870 0.159 0.000 1.023 84 L CA -0.339 54.619 54.840 0.197 0.000 0.812 84 L CB 1.514 43.696 42.059 0.205 0.000 1.223 84 L HN 0.750 nan 8.230 nan 0.000 0.421 85 G N 2.627 111.532 108.800 0.174 0.000 2.368 85 G HA2 0.548 4.508 3.960 0.000 0.000 0.320 85 G HA3 0.548 4.508 3.960 0.000 0.000 0.320 85 G C -0.769 174.228 174.900 0.162 0.000 1.158 85 G CA -0.323 44.848 45.100 0.118 0.000 0.912 85 G HN 0.306 nan 8.290 nan 0.000 0.456 86 V N 4.677 124.652 119.914 0.101 0.000 2.334 86 V HA 0.299 4.419 4.120 0.000 0.000 0.281 86 V C -2.145 173.979 176.094 0.050 0.000 1.016 86 V CA -1.701 60.647 62.300 0.081 0.000 0.832 86 V CB 1.770 33.613 31.823 0.032 0.000 0.999 86 V HN 0.585 nan 8.190 nan 0.000 0.439 87 P HA 0.216 nan 4.420 nan 0.000 0.276 87 P C -0.359 176.953 177.300 0.021 0.000 1.253 87 P CA -0.003 63.115 63.100 0.030 0.000 0.766 87 P CB 0.904 32.619 31.700 0.024 0.000 0.845 88 V N 4.680 124.604 119.914 0.017 0.000 2.607 88 V HA 0.158 4.278 4.120 0.000 0.000 0.289 88 V C 0.919 177.018 176.094 0.008 0.000 1.053 88 V CA -0.568 61.738 62.300 0.010 0.000 0.996 88 V CB 1.003 32.834 31.823 0.013 0.000 0.995 88 V HN 0.465 nan 8.190 nan 0.000 0.476 89 K N 3.752 124.154 120.400 0.004 0.000 2.382 89 K HA 0.150 4.470 4.320 0.000 0.000 0.286 89 K C 0.414 177.016 176.600 0.003 0.000 1.062 89 K CA -0.169 56.120 56.287 0.003 0.000 1.000 89 K CB 0.277 32.776 32.500 -0.001 0.000 0.954 89 K HN 0.881 nan 8.250 nan 0.000 0.470 90 S N 2.370 118.073 115.700 0.004 0.000 2.580 90 S HA 0.011 4.481 4.470 0.000 0.000 0.274 90 S C 1.296 175.897 174.600 0.002 0.000 1.329 90 S CA -0.290 57.912 58.200 0.003 0.000 1.036 90 S CB 1.665 64.866 63.200 0.002 0.000 0.919 90 S HN 0.728 nan 8.310 nan 0.000 0.515 91 S N 1.615 117.316 115.700 0.002 0.000 2.383 91 S HA -0.171 4.299 4.470 0.000 0.000 0.227 91 S C 1.828 176.429 174.600 0.000 0.000 1.026 91 S CA 1.349 59.550 58.200 0.001 0.000 0.981 91 S CB -1.570 61.631 63.200 0.002 0.000 0.818 91 S HN 0.975 nan 8.310 nan 0.000 0.472 92 T N 0.332 114.885 114.554 -0.000 0.000 2.770 92 T HA 0.241 4.591 4.350 0.000 0.000 0.258 92 T C 1.470 176.171 174.700 0.000 0.000 1.039 92 T CA 0.656 62.755 62.100 -0.001 0.000 1.143 92 T CB -0.545 68.322 68.868 -0.002 0.000 0.866 92 T HN 0.385 nan 8.240 nan 0.000 0.428 93 L N 1.308 122.532 121.223 0.001 0.000 2.965 93 L HA 0.380 4.720 4.340 0.000 0.000 0.254 93 L C -0.133 176.738 176.870 0.002 0.000 1.220 93 L CA -0.379 54.462 54.840 0.002 0.000 1.023 93 L CB -0.321 41.740 42.059 0.003 0.000 1.355 93 L HN 0.216 nan 8.230 nan 0.000 0.545 94 N N 1.445 120.146 118.700 0.002 0.000 2.710 94 N HA -0.238 4.502 4.740 0.000 0.000 0.249 94 N C 1.178 176.690 175.510 0.003 0.000 1.059 94 N CA 1.153 54.204 53.050 0.002 0.000 0.720 94 N CB -1.195 37.293 38.487 0.002 0.000 0.983 94 N HN 0.702 nan 8.380 nan 0.000 0.544 95 G N -1.086 107.717 108.800 0.004 0.000 2.179 95 G HA2 -0.396 3.564 3.960 0.000 0.000 0.260 95 G HA3 -0.396 3.564 3.960 0.000 0.000 0.260 95 G C 0.870 175.775 174.900 0.007 0.000 0.977 95 G CA 0.811 45.915 45.100 0.007 0.000 0.641 95 G HN 0.534 nan 8.290 nan 0.000 0.533 96 Q N 0.256 120.060 119.800 0.006 0.000 2.079 96 Q HA -0.030 4.310 4.340 0.000 0.000 0.200 96 Q C 2.380 178.386 176.000 0.010 0.000 0.974 96 Q CA 1.877 57.684 55.803 0.006 0.000 0.840 96 Q CB -0.205 28.536 28.738 0.005 0.000 0.898 96 Q HN 0.741 nan 8.270 nan 0.000 0.430 97 D N 0.221 120.628 120.400 0.011 0.000 2.097 97 D HA -0.150 4.490 4.640 0.000 0.000 0.195 97 D C 1.746 178.061 176.300 0.024 0.000 0.989 97 D CA 1.738 55.749 54.000 0.018 0.000 0.827 97 D CB -0.621 40.188 40.800 0.014 0.000 0.966 97 D HN 0.023 nan 8.370 nan 0.000 0.456 98 S N 0.359 116.071 115.700 0.020 0.000 2.356 98 S HA -0.111 4.359 4.470 0.000 0.000 0.223 98 S C 1.850 176.465 174.600 0.025 0.000 1.032 98 S CA 0.889 59.103 58.200 0.024 0.000 1.005 98 S CB -0.523 62.688 63.200 0.018 0.000 0.867 98 S HN 0.252 nan 8.310 nan 0.000 0.449 99 L N 1.913 123.146 121.223 0.016 0.000 2.017 99 L HA 0.019 4.359 4.340 0.000 0.000 0.208 99 L C 1.993 178.867 176.870 0.007 0.000 1.073 99 L CA 1.648 56.493 54.840 0.008 0.000 0.745 99 L CB -0.716 41.344 42.059 0.001 0.000 0.894 99 L HN 0.279 nan 8.230 nan 0.000 0.432 100 L N -1.266 119.965 121.223 0.012 0.000 2.093 100 L HA -0.135 4.205 4.340 0.000 0.000 0.208 100 L C 2.389 179.274 176.870 0.025 0.000 1.085 100 L CA 1.120 55.967 54.840 0.012 0.000 0.755 100 L CB -0.600 41.466 42.059 0.013 0.000 0.904 100 L HN 0.218 nan 8.230 nan 0.000 0.435 101 S N -0.116 115.612 115.700 0.047 0.000 2.442 101 S HA -0.052 4.418 4.470 0.000 0.000 0.236 101 S C 1.843 176.489 174.600 0.077 0.000 1.007 101 S CA 1.100 59.351 58.200 0.085 0.000 0.965 101 S CB -0.056 63.221 63.200 0.130 0.000 0.773 101 S HN 0.330 nan 8.310 nan 0.000 0.504 102 I N -0.698 119.899 120.570 0.045 0.000 2.947 102 I HA 0.069 4.239 4.170 0.000 0.000 0.263 102 I C 2.140 178.255 176.117 -0.003 0.000 1.130 102 I CA 0.368 61.685 61.300 0.029 0.000 1.448 102 I CB -0.142 37.873 38.000 0.024 0.000 1.222 102 I HN 0.113 nan 8.210 nan 0.000 0.453 103 V N 0.582 120.485 119.914 -0.018 0.000 2.488 103 V HA -0.051 4.069 4.120 0.000 0.000 0.246 103 V C 1.398 177.470 176.094 -0.037 0.000 1.046 103 V CA 1.181 63.453 62.300 -0.046 0.000 1.053 103 V CB -0.125 31.663 31.823 -0.059 0.000 0.679 103 V HN 0.287 nan 8.190 nan 0.000 0.458 107 A N 0.331 123.143 122.820 -0.014 0.000 2.565 107 A HA 0.461 4.781 4.320 0.000 0.000 0.237 107 A C 1.297 178.874 177.584 -0.011 0.000 1.053 107 A CA 1.662 53.691 52.037 -0.013 0.000 0.755 107 A CB -0.724 18.269 19.000 -0.011 0.000 0.980 107 A HN 1.438 nan 8.150 nan 0.000 0.506 108 G N 0.656 109.449 108.800 -0.011 0.000 2.541 108 G HA2 -0.088 3.872 3.960 0.000 0.000 0.201 108 G HA3 -0.088 3.872 3.960 0.000 0.000 0.201 108 G C -0.103 174.790 174.900 -0.011 0.000 1.026 108 G CA 0.091 45.184 45.100 -0.010 0.000 0.687 108 G HN 0.949 nan 8.290 nan 0.000 0.492 109 I N 3.190 123.753 120.570 -0.012 0.000 2.542 109 I HA 0.370 4.540 4.170 0.000 0.000 0.278 109 I C -2.337 173.772 176.117 -0.012 0.000 1.069 109 I CA -2.098 59.195 61.300 -0.011 0.000 1.100 109 I CB 1.012 39.005 38.000 -0.011 0.000 1.204 109 I HN 0.077 nan 8.210 nan 0.000 0.470 110 P HA 0.493 nan 4.420 nan 0.000 0.286 110 P C -0.765 176.524 177.300 -0.019 0.000 1.261 110 P CA -0.438 62.649 63.100 -0.021 0.000 0.821 110 P CB 2.521 34.209 31.700 -0.020 0.000 1.013 111 V N 1.714 121.608 119.914 -0.034 0.000 2.483 111 V HA 0.460 4.580 4.120 0.000 0.000 0.297 111 V C 0.288 176.326 176.094 -0.094 0.000 1.027 111 V CA -0.968 61.311 62.300 -0.034 0.000 0.855 111 V CB 1.474 33.288 31.823 -0.015 0.000 0.995 111 V HN 0.818 nan 8.190 nan 0.000 0.424 112 A N 4.046 126.796 122.820 -0.117 0.000 2.444 112 A HA 0.570 4.890 4.320 0.000 0.000 0.273 112 A C 0.484 177.829 177.584 -0.399 0.000 1.136 112 A CA 0.172 52.027 52.037 -0.304 0.000 0.799 112 A CB -0.202 18.605 19.000 -0.322 0.000 1.081 112 A HN 0.768 nan 8.150 nan 0.000 0.509 113 T N 2.996 117.208 114.554 -0.570 0.000 2.823 113 T HA 0.663 5.013 4.350 0.000 0.000 0.279 113 T C -0.529 173.715 174.700 -0.759 0.000 0.998 113 T CA 0.052 61.898 62.100 -0.424 0.000 0.994 113 T CB 0.612 69.351 68.868 -0.214 0.000 0.960 113 T HN 0.387 nan 8.240 nan 0.000 0.448 114 F N 0.577 120.468 119.950 -0.099 0.000 2.661 114 F HA 0.728 5.255 4.527 -0.000 0.000 0.347 114 F C 0.843 176.611 175.800 -0.052 0.000 1.086 114 F CA -1.448 56.501 58.000 -0.084 0.000 1.016 114 F CB 0.702 39.649 39.000 -0.089 0.000 1.368 114 F HN 0.632 nan 8.300 nan 0.000 0.505 115 A N 0.608 123.525 122.820 0.160 0.000 2.429 115 A HA 0.342 4.662 4.320 0.000 0.000 0.242 115 A C -0.122 177.497 177.584 0.058 0.000 1.088 115 A CA -0.281 51.799 52.037 0.072 0.000 0.784 115 A CB -0.317 18.720 19.000 0.061 0.000 1.038 115 A HN 0.593 nan 8.150 nan 0.000 0.501 116 I N 1.490 122.079 120.570 0.031 0.000 2.618 116 I HA 0.390 4.560 4.170 0.000 0.000 0.284 116 I C 1.222 177.348 176.117 0.014 0.000 1.146 116 I CA 1.667 62.980 61.300 0.021 0.000 1.425 116 I CB -0.380 37.627 38.000 0.012 0.000 1.383 116 I HN 1.162 nan 8.210 nan 0.000 0.562 120 G N 0.524 109.335 108.800 0.019 0.000 2.408 120 G HA2 0.151 4.111 3.960 0.000 0.000 0.217 120 G HA3 0.151 4.111 3.960 0.000 0.000 0.217 120 G C 1.621 176.487 174.900 -0.056 0.000 1.150 120 G CA 1.762 46.892 45.100 0.050 0.000 0.776 120 G HN 1.225 nan 8.290 nan 0.000 0.542 121 A N 0.922 123.697 122.820 -0.074 0.000 1.873 121 A HA 0.019 4.339 4.320 0.000 0.000 0.215 121 A C 2.301 179.781 177.584 -0.173 0.000 1.186 121 A CA 1.915 53.878 52.037 -0.123 0.000 0.616 121 A CB -0.345 18.584 19.000 -0.117 0.000 0.823 121 A HN 0.362 nan 8.150 nan 0.000 0.442 122 K N -0.395 119.919 120.400 -0.143 0.000 2.026 122 K HA -0.136 4.184 4.320 0.000 0.000 0.208 122 K C 1.750 178.228 176.600 -0.203 0.000 1.048 122 K CA 1.512 57.709 56.287 -0.152 0.000 0.929 122 K CB -0.229 32.222 32.500 -0.082 0.000 0.713 122 K HN 0.359 nan 8.250 nan 0.000 0.439 123 N N 0.722 119.305 118.700 -0.195 0.000 2.270 123 N HA -0.079 4.661 4.740 0.000 0.000 0.181 123 N C 1.614 176.768 175.510 -0.593 0.000 1.016 123 N CA 1.110 54.010 53.050 -0.250 0.000 0.870 123 N CB -0.268 38.184 38.487 -0.058 0.000 0.979 123 N HN 0.180 nan 8.380 nan 0.000 0.431 124 A N 0.965 123.298 122.820 -0.812 0.000 1.908 124 A HA -0.063 4.257 4.320 0.000 0.000 0.218 124 A C 2.346 179.684 177.584 -0.410 0.000 1.181 124 A CA 2.037 53.512 52.037 -0.938 0.000 0.627 124 A CB -0.894 17.765 19.000 -0.568 0.000 0.818 124 A HN 0.310 nan 8.150 nan 0.000 0.445 125 A N -0.341 122.296 122.820 -0.305 0.000 1.877 125 A HA -0.047 4.273 4.320 0.000 0.000 0.216 125 A C 2.178 179.631 177.584 -0.217 0.000 1.186 125 A CA 1.524 53.424 52.037 -0.229 0.000 0.620 125 A CB -0.644 18.208 19.000 -0.246 0.000 0.822 125 A HN 0.474 nan 8.150 nan 0.000 0.443 126 L N -2.274 118.793 121.223 -0.260 0.000 2.083 126 L HA -0.152 4.188 4.340 0.000 0.000 0.209 126 L C 2.454 179.244 176.870 -0.133 0.000 1.083 126 L CA 1.481 56.168 54.840 -0.255 0.000 0.752 126 L CB -0.424 41.468 42.059 -0.278 0.000 0.899 126 L HN 0.514 nan 8.230 nan 0.000 0.433 127 F N 0.374 120.183 119.950 -0.235 0.000 2.293 127 F HA -0.069 4.458 4.527 -0.000 0.000 0.297 127 F C 2.376 178.132 175.800 -0.073 0.000 1.089 127 F CA 0.849 58.781 58.000 -0.113 0.000 1.377 127 F CB -0.107 38.839 39.000 -0.089 0.000 1.051 127 F HN -0.024 nan 8.300 nan 0.000 0.511 128 A N 0.459 123.311 122.820 0.053 0.000 1.902 128 A HA -0.073 4.247 4.320 0.000 0.000 0.217 128 A C 2.430 179.973 177.584 -0.070 0.000 1.181 128 A CA 1.643 53.691 52.037 0.019 0.000 0.623 128 A CB -1.515 17.488 19.000 0.006 0.000 0.818 128 A HN 0.444 nan 8.150 nan 0.000 0.443 129 A N 0.460 123.216 122.820 -0.106 0.000 1.917 129 A HA -0.171 4.149 4.320 0.000 0.000 0.219 129 A C 2.539 180.043 177.584 -0.133 0.000 1.182 129 A CA 2.640 54.611 52.037 -0.111 0.000 0.633 129 A CB -1.092 17.826 19.000 -0.137 0.000 0.819 129 A HN 1.112 nan 8.150 nan 0.000 0.448 130 S N -0.208 115.360 115.700 -0.220 0.000 2.423 130 S HA -0.092 4.378 4.470 0.000 0.000 0.231 130 S C 1.827 176.275 174.600 -0.254 0.000 1.014 130 S CA 1.375 59.415 58.200 -0.267 0.000 0.965 130 S CB -0.700 62.260 63.200 -0.399 0.000 0.785 130 S HN 0.493 nan 8.310 nan 0.000 0.495 131 I N 1.084 121.497 120.570 -0.262 0.000 2.286 131 I HA -0.046 4.124 4.170 0.000 0.000 0.245 131 I C 2.283 178.377 176.117 -0.039 0.000 1.104 131 I CA 1.049 62.269 61.300 -0.133 0.000 1.397 131 I CB -0.294 37.668 38.000 -0.063 0.000 1.072 131 I HN 0.269 nan 8.210 nan 0.000 0.417 132 L N 0.644 121.847 121.223 -0.033 0.000 2.313 132 L HA -0.137 4.203 4.340 0.000 0.000 0.214 132 L C 2.703 179.580 176.870 0.011 0.000 1.119 132 L CA 0.678 55.520 54.840 0.002 0.000 0.809 132 L CB -0.648 41.410 42.059 -0.001 0.000 0.933 132 L HN 0.410 nan 8.230 nan 0.000 0.449 133 Q N -0.292 119.504 119.800 -0.008 0.000 2.181 133 Q HA -0.306 4.034 4.340 0.000 0.000 0.205 133 Q C 2.096 178.100 176.000 0.007 0.000 0.980 133 Q CA 1.801 57.599 55.803 -0.008 0.000 0.862 133 Q CB -0.671 28.053 28.738 -0.023 0.000 0.905 133 Q HN 0.566 nan 8.270 nan 0.000 0.429 134 H N 0.350 119.396 119.070 -0.040 0.000 2.319 134 H HA -0.098 4.458 4.556 -0.000 0.000 0.299 134 H C 1.108 176.424 175.328 -0.020 0.000 1.092 134 H CA 1.943 57.973 56.048 -0.030 0.000 1.302 134 H CB 0.189 29.933 29.762 -0.030 0.000 1.373 134 H HN 0.364 nan 8.280 nan 0.000 0.497 135 T N -0.229 114.332 114.554 0.013 0.000 3.086 135 T HA 0.041 4.391 4.350 0.000 0.000 0.250 135 T C -0.569 174.112 174.700 -0.032 0.000 1.074 135 T CA -0.084 62.009 62.100 -0.012 0.000 0.988 135 T CB -0.089 68.837 68.868 0.097 0.000 0.988 135 T HN 0.275 nan 8.240 nan 0.000 0.530 136 D N 0.855 121.233 120.400 -0.036 0.000 2.478 136 D HA 0.189 4.829 4.640 0.000 0.000 0.240 136 D C 0.957 177.239 176.300 -0.031 0.000 1.364 136 D CA -0.508 53.477 54.000 -0.025 0.000 0.987 136 D CB 0.658 41.454 40.800 -0.006 0.000 1.328 136 D HN -0.044 nan 8.370 nan 0.000 0.584 137 I N 2.515 123.064 120.570 -0.035 0.000 2.493 137 I HA -0.162 4.008 4.170 0.000 0.000 0.254 137 I C 1.762 177.869 176.117 -0.017 0.000 1.160 137 I CA 0.589 61.870 61.300 -0.032 0.000 1.445 137 I CB -0.866 37.115 38.000 -0.031 0.000 1.086 137 I HN 0.357 nan 8.210 nan 0.000 0.433 138 N N 1.165 119.858 118.700 -0.010 0.000 2.188 138 N HA -0.055 4.685 4.740 0.000 0.000 0.184 138 N C 1.989 177.499 175.510 0.001 0.000 1.018 138 N CA 1.072 54.121 53.050 -0.002 0.000 0.858 138 N CB -0.128 38.360 38.487 0.002 0.000 0.989 138 N HN 0.359 nan 8.380 nan 0.000 0.426 139 I N 0.726 121.294 120.570 -0.004 0.000 2.353 139 I HA -0.160 4.010 4.170 0.000 0.000 0.248 139 I C 2.238 178.348 176.117 -0.012 0.000 1.119 139 I CA 0.672 61.967 61.300 -0.007 0.000 1.417 139 I CB -0.259 37.735 38.000 -0.011 0.000 1.078 139 I HN 0.036 nan 8.210 nan 0.000 0.421 140 A N 0.860 123.672 122.820 -0.014 0.000 1.883 140 A HA -0.273 4.047 4.320 0.000 0.000 0.217 140 A C 2.395 179.979 177.584 -0.001 0.000 1.186 140 A CA 1.937 53.966 52.037 -0.013 0.000 0.624 140 A CB -0.530 18.457 19.000 -0.022 0.000 0.822 140 A HN 0.319 nan 8.150 nan 0.000 0.444 141 K N -0.524 119.878 120.400 0.003 0.000 2.002 141 K HA -0.094 4.226 4.320 0.000 0.000 0.209 141 K C 2.226 178.843 176.600 0.028 0.000 1.048 141 K CA 1.239 57.533 56.287 0.013 0.000 0.930 141 K CB -0.343 32.163 32.500 0.010 0.000 0.714 141 K HN 0.371 nan 8.250 nan 0.000 0.438 142 A N 1.176 124.013 122.820 0.028 0.000 1.933 142 A HA -0.162 4.158 4.320 0.000 0.000 0.218 142 A C 2.011 179.637 177.584 0.068 0.000 1.175 142 A CA 1.304 53.370 52.037 0.047 0.000 0.628 142 A CB -0.547 18.475 19.000 0.036 0.000 0.814 142 A HN 0.388 nan 8.150 nan 0.000 0.444 143 L N -0.289 120.953 121.223 0.032 0.000 2.027 143 L HA -0.005 4.335 4.340 0.000 0.000 0.206 143 L C 2.673 179.596 176.870 0.090 0.000 1.074 143 L CA 2.146 57.004 54.840 0.029 0.000 0.745 143 L CB -0.928 41.115 42.059 -0.026 0.000 0.898 143 L HN 0.329 nan 8.230 nan 0.000 0.433 144 A N -0.697 122.159 122.820 0.060 0.000 1.908 144 A HA -0.267 4.053 4.320 0.000 0.000 0.218 144 A C 2.259 179.892 177.584 0.081 0.000 1.181 144 A CA 1.858 53.933 52.037 0.062 0.000 0.627 144 A CB -0.752 18.270 19.000 0.036 0.000 0.818 144 A HN 0.552 nan 8.150 nan 0.000 0.445 145 E N -0.703 119.547 120.200 0.083 0.000 2.072 145 E HA -0.171 4.179 4.350 0.000 0.000 0.191 145 E C 1.643 178.304 176.600 0.100 0.000 0.985 145 E CA 1.430 57.875 56.400 0.076 0.000 0.801 145 E CB -0.552 29.186 29.700 0.064 0.000 0.750 145 E HN 0.544 nan 8.360 nan 0.000 0.452 146 F N 1.033 120.982 119.950 -0.002 0.000 2.126 146 F HA -0.129 4.398 4.527 0.000 0.000 0.299 146 F C 2.147 177.947 175.800 0.000 0.000 1.096 146 F CA 1.808 59.804 58.000 -0.006 0.000 1.255 146 F CB -0.100 38.891 39.000 -0.015 0.000 0.997 146 F HN -0.054 nan 8.300 nan 0.000 0.479 147 R N 0.040 120.707 120.500 0.279 0.000 2.066 147 R HA -0.070 4.270 4.340 0.000 0.000 0.232 147 R C 2.535 178.861 176.300 0.044 0.000 1.131 147 R CA 1.223 57.423 56.100 0.166 0.000 0.955 147 R CB -0.898 29.496 30.300 0.156 0.000 0.851 147 R HN 0.372 nan 8.270 nan 0.000 0.432 148 A N 1.127 123.970 122.820 0.038 0.000 1.908 148 A HA -0.245 4.075 4.320 0.000 0.000 0.218 148 A C 1.970 179.546 177.584 -0.013 0.000 1.181 148 A CA 1.613 53.659 52.037 0.015 0.000 0.627 148 A CB -0.461 18.551 19.000 0.020 0.000 0.818 148 A HN 0.345 nan 8.150 nan 0.000 0.445 149 E N -0.390 119.778 120.200 -0.053 0.000 2.049 149 E HA -0.304 4.046 4.350 0.000 0.000 0.198 149 E C 2.399 178.942 176.600 -0.095 0.000 1.007 149 E CA 1.869 58.212 56.400 -0.094 0.000 0.809 149 E CB -0.181 29.401 29.700 -0.198 0.000 0.749 149 E HN 0.919 nan 8.360 nan 0.000 0.450 150 Q N -0.587 119.103 119.800 -0.183 0.000 2.123 150 Q HA -0.090 4.250 4.340 0.000 0.000 0.199 150 Q C 1.973 177.985 176.000 0.020 0.000 0.966 150 Q CA 1.673 57.395 55.803 -0.134 0.000 0.845 150 Q CB -0.227 28.377 28.738 -0.224 0.000 0.907 150 Q HN 0.062 nan 8.270 nan 0.000 0.439 151 T N 1.094 115.657 114.554 0.016 0.000 2.708 151 T HA -0.149 4.201 4.350 0.000 0.000 0.266 151 T C 1.776 176.501 174.700 0.042 0.000 1.037 151 T CA 1.560 63.682 62.100 0.037 0.000 1.146 151 T CB -0.199 68.686 68.868 0.028 0.000 0.865 151 T HN 0.341 nan 8.240 nan 0.000 0.435 152 R N -0.200 120.320 120.500 0.034 0.000 2.096 152 R HA -0.052 4.288 4.340 0.000 0.000 0.235 152 R C 2.207 178.527 176.300 0.034 0.000 1.127 152 R CA 1.216 57.330 56.100 0.023 0.000 0.968 152 R CB -0.442 29.867 30.300 0.016 0.000 0.861 152 R HN 0.427 nan 8.270 nan 0.000 0.440 153 F N 0.420 120.334 119.950 -0.060 0.000 2.126 153 F HA -0.223 4.304 4.527 0.000 0.000 0.299 153 F C 1.808 177.583 175.800 -0.040 0.000 1.096 153 F CA 1.548 59.515 58.000 -0.056 0.000 1.255 153 F CB -0.239 38.716 39.000 -0.076 0.000 0.997 153 F HN -0.192 nan 8.300 nan 0.000 0.479 154 V N 0.849 120.824 119.914 0.101 0.000 2.358 154 V HA -0.294 3.826 4.120 0.000 0.000 0.246 154 V C 2.453 178.486 176.094 -0.101 0.000 1.047 154 V CA 1.908 64.206 62.300 -0.003 0.000 1.035 154 V CB -0.710 31.167 31.823 0.090 0.000 0.658 154 V HN 0.392 nan 8.190 nan 0.000 0.452 155 L N -0.308 120.878 121.223 -0.061 0.000 2.083 155 L HA -0.188 4.152 4.340 0.000 0.000 0.209 155 L C 2.380 179.187 176.870 -0.103 0.000 1.083 155 L CA 1.624 56.426 54.840 -0.062 0.000 0.752 155 L CB -0.505 41.534 42.059 -0.032 0.000 0.899 155 L HN 0.393 nan 8.230 nan 0.000 0.433 156 E N -0.428 119.679 120.200 -0.156 0.000 2.481 156 E HA 0.004 4.354 4.350 0.000 0.000 0.195 156 E C 0.111 176.571 176.600 -0.234 0.000 1.047 156 E CA 0.119 56.416 56.400 -0.172 0.000 0.867 156 E CB 0.255 29.856 29.700 -0.165 0.000 0.858 156 E HN 0.401 nan 8.360 nan 0.000 0.513 157 N N 1.010 119.523 118.700 -0.313 0.000 2.723 157 N HA 0.088 4.828 4.740 0.000 0.000 0.290 157 N C -2.054 173.340 175.510 -0.193 0.000 1.882 157 N CA -0.564 52.299 53.050 -0.312 0.000 0.851 157 N CB 1.281 39.426 38.487 -0.570 0.000 1.234 157 N HN 0.128 nan 8.380 nan 0.000 0.491 158 P HA -0.017 nan 4.420 nan 0.000 0.224 158 P C 0.059 177.327 177.300 -0.054 0.000 1.157 158 P CA 0.774 63.829 63.100 -0.075 0.000 0.799 158 P CB 0.601 32.265 31.700 -0.059 0.000 0.809 159 D N 1.508 121.874 120.400 -0.057 0.000 2.313 159 D HA 0.110 4.750 4.640 0.000 0.000 0.239 159 D C -1.265 175.014 176.300 -0.034 0.000 1.142 159 D CA -1.954 52.023 54.000 -0.038 0.000 0.847 159 D CB 1.317 42.096 40.800 -0.035 0.000 1.082 159 D HN 0.035 nan 8.370 nan 0.000 0.480 160 P HA 0.034 nan 4.420 nan 0.000 0.237 160 P C 0.322 177.620 177.300 -0.003 0.000 1.178 160 P CA 0.201 63.297 63.100 -0.007 0.000 0.766 160 P CB 0.542 32.243 31.700 0.002 0.000 0.876 161 R N 0.000 120.495 120.500 -0.008 0.000 2.786 161 R HA 0.000 4.340 4.340 0.000 0.000 0.208 161 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 161 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 161 R HN 0.000 nan 8.270 nan 0.000 0.535