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_G 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 RFVLENPDP 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 0.000 174.600 174.600 0.000 0.000 1.055 2 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 2 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 3 V N 3.186 123.098 119.914 -0.004 0.000 2.356 3 V HA 0.335 4.455 4.120 0.000 0.000 0.258 3 V C 0.791 176.902 176.094 0.027 0.000 1.065 3 V CA 0.107 62.411 62.300 0.007 0.000 0.935 3 V CB 0.149 31.967 31.823 -0.009 0.000 1.061 3 V HN 0.953 nan 8.190 nan 0.000 0.484 4 Q N 2.927 122.758 119.800 0.052 0.000 2.316 4 Q HA 0.267 4.607 4.340 0.000 0.000 0.235 4 Q C -0.191 175.851 176.000 0.070 0.000 0.863 4 Q CA 0.250 56.081 55.803 0.048 0.000 0.939 4 Q CB 1.774 30.535 28.738 0.038 0.000 1.108 4 Q HN 0.611 nan 8.270 nan 0.000 0.522 5 V N 0.380 120.362 119.914 0.113 0.000 2.588 5 V HA 0.572 4.692 4.120 0.000 0.000 0.304 5 V C -0.125 176.077 176.094 0.181 0.000 1.042 5 V CA -0.945 61.432 62.300 0.129 0.000 0.877 5 V CB 1.735 33.624 31.823 0.110 0.000 0.996 5 V HN 0.160 nan 8.190 nan 0.000 0.425 6 G N 3.047 111.957 108.800 0.183 0.000 2.335 6 G HA2 0.573 4.533 3.960 0.000 0.000 0.314 6 G HA3 0.573 4.533 3.960 0.000 0.000 0.314 6 G C -0.901 174.121 174.900 0.204 0.000 1.129 6 G CA -0.356 44.902 45.100 0.264 0.000 0.912 6 G HN 0.549 nan 8.290 nan 0.000 0.443 7 V N 4.737 124.761 119.914 0.183 0.000 2.357 7 V HA 0.517 4.637 4.120 0.000 0.000 0.284 7 V C 0.442 176.571 176.094 0.059 0.000 1.018 7 V CA -0.532 61.834 62.300 0.110 0.000 0.841 7 V CB 0.502 32.388 31.823 0.105 0.000 0.991 7 V HN 0.758 nan 8.190 nan 0.000 0.437 11 S N -0.655 115.044 115.700 -0.002 0.000 2.638 11 S HA 0.557 5.027 4.470 0.000 0.000 0.274 11 S C 0.355 174.971 174.600 0.026 0.000 1.157 11 S CA -0.265 57.938 58.200 0.004 0.000 0.826 11 S CB 2.106 65.313 63.200 0.011 0.000 1.139 11 S HN 0.071 nan 8.310 nan 0.000 0.474 12 K N 0.946 121.357 120.400 0.019 0.000 2.152 12 K HA -0.114 4.206 4.320 0.000 0.000 0.206 12 K C 2.366 179.026 176.600 0.101 0.000 1.048 12 K CA 1.683 57.993 56.287 0.039 0.000 0.933 12 K CB -0.439 32.065 32.500 0.007 0.000 0.721 12 K HN 0.749 nan 8.250 nan 0.000 0.447 13 S N 1.481 117.224 115.700 0.072 0.000 2.383 13 S HA -0.187 4.283 4.470 0.000 0.000 0.229 13 S C 1.358 176.013 174.600 0.092 0.000 1.030 13 S CA 1.577 59.822 58.200 0.075 0.000 1.002 13 S CB -0.316 62.910 63.200 0.044 0.000 0.829 13 S HN 0.192 nan 8.310 nan 0.000 0.467 14 D N 0.505 120.961 120.400 0.093 0.000 2.311 14 D HA -0.114 4.526 4.640 0.000 0.000 0.212 14 D C 1.337 177.731 176.300 0.156 0.000 0.972 14 D CA 0.701 54.759 54.000 0.096 0.000 0.887 14 D CB -0.589 40.259 40.800 0.080 0.000 0.915 14 D HN 0.693 nan 8.370 nan 0.000 0.497 15 W N 1.962 123.254 121.300 -0.014 0.000 2.325 15 W HA -0.291 4.369 4.660 -0.000 0.000 0.299 15 W C 2.187 178.698 176.519 -0.012 0.000 1.215 15 W CA 1.703 59.041 57.345 -0.011 0.000 1.244 15 W CB 0.077 29.534 29.460 -0.006 0.000 1.140 15 W HN 0.084 nan 8.180 nan 0.000 0.523 16 S N 0.027 115.680 115.700 -0.078 0.000 2.423 16 S HA -0.093 4.377 4.470 0.000 0.000 0.231 16 S C 0.908 175.379 174.600 -0.215 0.000 1.014 16 S CA 1.311 59.389 58.200 -0.203 0.000 0.965 16 S CB -0.753 62.403 63.200 -0.074 0.000 0.785 16 S HN 0.040 nan 8.310 nan 0.000 0.495 20 E N 0.996 120.980 120.200 -0.360 0.000 2.208 20 E HA -0.120 4.230 4.350 0.000 0.000 0.193 20 E C 1.722 178.200 176.600 -0.203 0.000 0.988 20 E CA 1.022 57.283 56.400 -0.233 0.000 0.828 20 E CB -0.194 29.397 29.700 -0.181 0.000 0.763 20 E HN 0.373 nan 8.360 nan 0.000 0.478 21 C N 0.526 119.699 119.300 -0.212 0.000 2.442 21 C HA -0.166 4.294 4.460 0.000 0.000 0.279 21 C C 3.012 177.842 174.990 -0.267 0.000 1.237 21 C CA 0.981 59.871 59.018 -0.213 0.000 1.722 21 C CB -1.060 26.576 27.740 -0.173 0.000 2.056 21 C HN 0.509 nan 8.230 nan 0.000 0.469 22 C N 0.844 119.977 119.300 -0.279 0.000 2.401 22 C HA -0.115 4.345 4.460 0.000 0.000 0.276 22 C C 2.194 177.018 174.990 -0.276 0.000 1.233 22 C CA 1.559 60.332 59.018 -0.409 0.000 1.753 22 C CB -1.536 26.150 27.740 -0.090 0.000 2.029 22 C HN 0.639 nan 8.230 nan 0.000 0.478 23 D N 0.832 121.135 120.400 -0.162 0.000 2.123 23 D HA -0.099 4.541 4.640 0.000 0.000 0.196 23 D C 1.908 178.153 176.300 -0.092 0.000 0.992 23 D CA 1.186 55.132 54.000 -0.090 0.000 0.833 23 D CB -0.377 40.368 40.800 -0.093 0.000 0.954 23 D HN 0.480 nan 8.370 nan 0.000 0.455 24 I N 0.236 120.719 120.570 -0.145 0.000 2.286 24 I HA -0.193 3.977 4.170 0.000 0.000 0.245 24 I C 2.341 178.360 176.117 -0.163 0.000 1.104 24 I CA 0.513 61.718 61.300 -0.158 0.000 1.397 24 I CB -0.143 37.724 38.000 -0.222 0.000 1.072 24 I HN -0.010 nan 8.210 nan 0.000 0.417 25 L N 0.283 121.379 121.223 -0.212 0.000 2.042 25 L HA -0.275 4.065 4.340 0.000 0.000 0.210 25 L C 2.237 179.091 176.870 -0.028 0.000 1.076 25 L CA 1.361 56.095 54.840 -0.177 0.000 0.749 25 L CB -0.751 41.081 42.059 -0.379 0.000 0.893 25 L HN 0.301 nan 8.230 nan 0.000 0.432 26 D N 0.212 120.617 120.400 0.009 0.000 2.097 26 D HA -0.174 4.466 4.640 0.000 0.000 0.195 26 D C 1.886 178.224 176.300 0.064 0.000 0.989 26 D CA 1.448 55.524 54.000 0.126 0.000 0.827 26 D CB -0.324 40.564 40.800 0.147 0.000 0.966 26 D HN 0.464 nan 8.370 nan 0.000 0.456 27 N N 0.202 118.916 118.700 0.024 0.000 2.166 27 N HA -0.088 4.652 4.740 0.000 0.000 0.186 27 N C 1.638 177.166 175.510 0.029 0.000 1.019 27 N CA 0.399 53.468 53.050 0.033 0.000 0.856 27 N CB -0.016 38.497 38.487 0.043 0.000 0.993 27 N HN 0.144 nan 8.380 nan 0.000 0.426 28 L N 0.059 121.279 121.223 -0.005 0.000 2.599 28 L HA 0.141 4.481 4.340 0.000 0.000 0.230 28 L C 1.167 178.045 176.870 0.013 0.000 1.141 28 L CA -0.006 54.828 54.840 -0.010 0.000 0.877 28 L CB -0.429 41.589 42.059 -0.069 0.000 1.009 28 L HN 0.260 nan 8.230 nan 0.000 0.447 29 G N 1.160 109.981 108.800 0.035 0.000 2.160 29 G HA2 -0.299 3.661 3.960 0.000 0.000 0.251 29 G HA3 -0.299 3.661 3.960 0.000 0.000 0.251 29 G C 0.182 175.115 174.900 0.055 0.000 1.008 29 G CA -0.080 45.047 45.100 0.044 0.000 0.724 29 G HN 0.357 nan 8.290 nan 0.000 0.514 30 I N 1.696 122.310 120.570 0.073 0.000 2.352 30 I HA 0.431 4.601 4.170 0.000 0.000 0.290 30 I C 1.408 177.640 176.117 0.192 0.000 1.036 30 I CA -0.165 61.191 61.300 0.093 0.000 1.336 30 I CB 1.170 39.203 38.000 0.054 0.000 1.407 30 I HN 0.142 nan 8.210 nan 0.000 0.497 31 G N 6.376 115.249 108.800 0.122 0.000 2.340 31 G HA2 0.266 4.226 3.960 0.000 0.000 0.245 31 G HA3 0.266 4.226 3.960 0.000 0.000 0.245 31 G C -0.905 174.101 174.900 0.177 0.000 1.294 31 G CA 0.143 45.298 45.100 0.091 0.000 0.896 31 G HN 0.684 nan 8.290 nan 0.000 0.522 32 Y N -0.914 119.402 120.300 0.026 0.000 2.670 32 Y HA 0.722 5.272 4.550 0.000 0.000 0.334 32 Y C -0.552 175.376 175.900 0.048 0.000 1.185 32 Y CA -1.659 56.465 58.100 0.040 0.000 1.053 32 Y CB 1.170 39.657 38.460 0.044 0.000 1.298 32 Y HN 0.701 nan 8.280 nan 0.000 0.459 33 E N 1.107 121.406 120.200 0.164 0.000 2.312 33 E HA 0.744 5.094 4.350 0.000 0.000 0.267 33 E C -1.379 175.372 176.600 0.251 0.000 0.894 33 E CA -1.127 55.332 56.400 0.099 0.000 0.773 33 E CB 2.581 32.334 29.700 0.088 0.000 1.241 33 E HN 1.105 nan 8.360 nan 0.000 0.432 34 C N 0.015 119.413 119.300 0.164 0.000 2.698 34 C HA 0.854 5.314 4.460 0.000 0.000 0.309 34 C C -0.657 174.330 174.990 -0.004 0.000 1.186 34 C CA -0.563 58.531 59.018 0.128 0.000 1.474 34 C CB 0.730 28.596 27.740 0.211 0.000 2.020 34 C HN 1.062 nan 8.230 nan 0.000 0.474 35 E N 1.393 121.564 120.200 -0.047 0.000 2.366 35 E HA 0.645 4.995 4.350 0.000 0.000 0.278 35 E C -1.601 174.925 176.600 -0.124 0.000 0.923 35 E CA -0.593 55.747 56.400 -0.100 0.000 0.761 35 E CB 2.434 32.059 29.700 -0.126 0.000 1.231 35 E HN 0.714 nan 8.360 nan 0.000 0.443 36 V N 3.248 123.092 119.914 -0.117 0.000 2.383 36 V HA 0.368 4.488 4.120 0.000 0.000 0.275 36 V C -0.558 175.469 176.094 -0.111 0.000 1.036 36 V CA -0.524 61.717 62.300 -0.098 0.000 0.889 36 V CB 1.151 32.928 31.823 -0.078 0.000 0.985 36 V HN 0.434 nan 8.190 nan 0.000 0.459 37 V N 4.086 123.923 119.914 -0.127 0.000 2.419 37 V HA 0.365 4.485 4.120 0.000 0.000 0.287 37 V C 0.072 176.110 176.094 -0.094 0.000 1.017 37 V CA -0.288 61.934 62.300 -0.130 0.000 0.844 37 V CB 1.813 33.498 31.823 -0.231 0.000 1.011 37 V HN 0.831 nan 8.190 nan 0.000 0.429 38 S N 3.360 119.018 115.700 -0.071 0.000 2.475 38 S HA 0.606 5.076 4.470 0.000 0.000 0.281 38 S C 1.289 175.827 174.600 -0.103 0.000 1.198 38 S CA 0.190 58.343 58.200 -0.079 0.000 1.063 38 S CB 1.666 64.840 63.200 -0.044 0.000 0.972 38 S HN 0.959 nan 8.310 nan 0.000 0.486 39 A N 4.037 126.735 122.820 -0.203 0.000 1.930 39 A HA -0.020 4.300 4.320 0.000 0.000 0.217 39 A C 1.534 178.988 177.584 -0.216 0.000 1.175 39 A CA 1.537 53.428 52.037 -0.243 0.000 0.627 39 A CB -0.807 17.977 19.000 -0.359 0.000 0.815 39 A HN 1.014 nan 8.150 nan 0.000 0.443 40 H N -1.808 117.264 119.070 0.003 0.000 2.451 40 H HA 0.174 4.730 4.556 0.000 0.000 0.294 40 H C 2.285 177.604 175.328 -0.016 0.000 1.028 40 H CA 0.634 56.679 56.048 -0.004 0.000 1.349 40 H CB 0.212 29.961 29.762 -0.021 0.000 1.444 40 H HN 0.314 nan 8.280 nan 0.000 0.538 41 R N 0.413 120.961 120.500 0.080 0.000 2.156 41 R HA 0.033 4.373 4.340 0.000 0.000 0.207 41 R C 0.556 176.859 176.300 0.005 0.000 1.040 41 R CA 1.427 57.548 56.100 0.036 0.000 1.013 41 R CB 0.425 30.739 30.300 0.024 0.000 0.931 41 R HN 0.219 nan 8.270 nan 0.000 0.465 42 T N -1.327 113.221 114.554 -0.010 0.000 3.438 42 T HA 0.259 4.609 4.350 0.000 0.000 0.244 42 T C -2.056 172.626 174.700 -0.030 0.000 1.269 42 T CA -1.561 60.527 62.100 -0.019 0.000 1.371 42 T CB 1.128 69.986 68.868 -0.017 0.000 1.002 42 T HN -0.108 nan 8.240 nan 0.000 0.637 43 P HA -0.086 nan 4.420 nan 0.000 0.216 43 P C 0.878 178.079 177.300 -0.165 0.000 1.150 43 P CA 1.106 64.138 63.100 -0.114 0.000 0.837 43 P CB 0.304 31.915 31.700 -0.149 0.000 0.786 44 D N 0.158 120.488 120.400 -0.118 0.000 2.097 44 D HA -0.087 4.553 4.640 0.000 0.000 0.197 44 D C 1.301 177.624 176.300 0.038 0.000 0.984 44 D CA 0.812 54.768 54.000 -0.073 0.000 0.826 44 D CB -0.265 40.506 40.800 -0.048 0.000 0.973 44 D HN 0.271 nan 8.370 nan 0.000 0.460 48 D N -0.300 120.262 120.400 0.271 0.000 2.117 48 D HA -0.211 4.429 4.640 0.000 0.000 0.198 48 D C 2.173 178.557 176.300 0.139 0.000 0.982 48 D CA 1.633 55.731 54.000 0.164 0.000 0.828 48 D CB -0.080 40.797 40.800 0.129 0.000 0.967 48 D HN 0.299 nan 8.370 nan 0.000 0.464 49 Y N 0.736 121.078 120.300 0.069 0.000 2.128 49 Y HA -0.196 4.354 4.550 0.000 0.000 0.284 49 Y C 2.227 178.148 175.900 0.035 0.000 1.154 49 Y CA 2.057 60.185 58.100 0.047 0.000 1.149 49 Y CB -0.585 37.904 38.460 0.048 0.000 0.976 49 Y HN 0.083 nan 8.280 nan 0.000 0.505 50 A N 0.184 123.132 122.820 0.214 0.000 1.858 50 A HA -0.235 4.085 4.320 0.000 0.000 0.216 50 A C 2.062 179.631 177.584 -0.025 0.000 1.190 50 A CA 1.993 54.085 52.037 0.092 0.000 0.617 50 A CB -0.871 18.166 19.000 0.060 0.000 0.827 50 A HN 0.620 nan 8.150 nan 0.000 0.443 51 E N -0.849 119.336 120.200 -0.026 0.000 2.118 51 E HA -0.173 4.177 4.350 0.000 0.000 0.195 51 E C 2.035 178.601 176.600 -0.057 0.000 0.992 51 E CA 1.779 58.152 56.400 -0.046 0.000 0.804 51 E CB -0.245 29.445 29.700 -0.016 0.000 0.741 51 E HN 0.859 nan 8.360 nan 0.000 0.458 52 T N -2.477 112.029 114.554 -0.081 0.000 3.044 52 T HA 0.345 4.695 4.350 0.000 0.000 0.250 52 T C 1.896 176.507 174.700 -0.148 0.000 1.081 52 T CA 0.338 62.379 62.100 -0.100 0.000 1.040 52 T CB 0.367 69.177 68.868 -0.097 0.000 0.962 52 T HN 0.126 nan 8.240 nan 0.000 0.506 53 A N 2.827 125.523 122.820 -0.207 0.000 1.884 53 A HA -0.198 4.122 4.320 0.000 0.000 0.219 53 A C 2.350 179.863 177.584 -0.119 0.000 1.197 53 A CA 2.271 54.171 52.037 -0.229 0.000 0.637 53 A CB -0.921 17.956 19.000 -0.206 0.000 0.827 53 A HN 0.579 nan 8.150 nan 0.000 0.450 54 K N 0.147 120.502 120.400 -0.076 0.000 2.009 54 K HA -0.225 4.095 4.320 0.000 0.000 0.210 54 K C 1.980 178.553 176.600 -0.046 0.000 1.049 54 K CA 1.863 58.122 56.287 -0.046 0.000 0.929 54 K CB -0.268 32.213 32.500 -0.032 0.000 0.714 54 K HN 0.765 nan 8.250 nan 0.000 0.440 55 E N 0.003 120.172 120.200 -0.051 0.000 2.478 55 E HA -0.157 4.193 4.350 0.000 0.000 0.198 55 E C 1.332 177.903 176.600 -0.048 0.000 1.046 55 E CA 0.540 56.915 56.400 -0.043 0.000 0.870 55 E CB 0.035 29.714 29.700 -0.036 0.000 0.818 55 E HN 0.299 nan 8.360 nan 0.000 0.527 56 R N 0.021 120.480 120.500 -0.068 0.000 2.317 56 R HA 0.103 4.443 4.340 0.000 0.000 0.208 56 R C 0.963 177.233 176.300 -0.051 0.000 0.914 56 R CA 0.513 56.572 56.100 -0.067 0.000 1.060 56 R CB 0.493 30.730 30.300 -0.104 0.000 1.015 56 R HN 0.404 nan 8.270 nan 0.000 0.498 57 G N 0.886 109.661 108.800 -0.043 0.000 2.176 57 G HA2 -0.240 3.720 3.960 0.000 0.000 0.232 57 G HA3 -0.240 3.720 3.960 0.000 0.000 0.232 57 G C 0.144 175.033 174.900 -0.018 0.000 0.986 57 G CA -0.434 44.650 45.100 -0.026 0.000 0.643 57 G HN 0.131 nan 8.290 nan 0.000 0.522 58 L N 0.011 121.218 121.223 -0.027 0.000 2.461 58 L HA 0.326 4.666 4.340 0.000 0.000 0.272 58 L C 1.525 178.399 176.870 0.006 0.000 1.197 58 L CA -0.189 54.649 54.840 -0.004 0.000 0.836 58 L CB 0.611 42.661 42.059 -0.014 0.000 1.105 58 L HN -0.066 nan 8.230 nan 0.000 0.477 59 K N 1.629 122.043 120.400 0.025 0.000 2.350 59 K HA 0.302 4.622 4.320 0.000 0.000 0.196 59 K C -0.222 176.407 176.600 0.048 0.000 1.084 59 K CA 0.428 56.733 56.287 0.029 0.000 0.967 59 K CB 0.795 33.310 32.500 0.026 0.000 0.950 59 K HN 0.358 nan 8.250 nan 0.000 0.512 60 V N 1.737 121.689 119.914 0.062 0.000 2.971 60 V HA 0.460 4.580 4.120 0.000 0.000 0.309 60 V C -0.766 175.388 176.094 0.100 0.000 1.130 60 V CA -0.899 61.452 62.300 0.085 0.000 0.964 60 V CB 2.814 34.691 31.823 0.091 0.000 1.029 60 V HN -0.053 nan 8.190 nan 0.000 0.427 61 I N 4.200 124.838 120.570 0.113 0.000 2.406 61 I HA 0.531 4.701 4.170 0.000 0.000 0.290 61 I C -0.872 175.311 176.117 0.109 0.000 0.999 61 I CA -0.470 60.910 61.300 0.135 0.000 1.124 61 I CB 1.966 40.066 38.000 0.167 0.000 1.289 61 I HN 0.423 nan 8.210 nan 0.000 0.441 62 I N 5.691 126.314 120.570 0.089 0.000 2.339 62 I HA 0.572 4.742 4.170 0.000 0.000 0.290 62 I C 0.072 176.219 176.117 0.050 0.000 0.994 62 I CA -0.323 61.010 61.300 0.055 0.000 1.191 62 I CB 1.606 39.609 38.000 0.005 0.000 1.343 62 I HN 0.593 nan 8.210 nan 0.000 0.458 63 A N 4.771 127.620 122.820 0.049 0.000 2.343 63 A HA 0.846 5.166 4.320 0.000 0.000 0.316 63 A C -0.135 177.468 177.584 0.031 0.000 1.104 63 A CA -0.548 51.508 52.037 0.032 0.000 0.768 63 A CB 1.366 20.387 19.000 0.034 0.000 1.213 63 A HN 0.790 nan 8.150 nan 0.000 0.456 64 G N 0.381 109.193 108.800 0.021 0.000 2.416 64 G HA2 0.798 4.758 3.960 0.000 0.000 0.324 64 G HA3 0.798 4.758 3.960 0.000 0.000 0.324 64 G C -0.441 174.467 174.900 0.014 0.000 1.194 64 G CA 0.137 45.251 45.100 0.022 0.000 0.922 64 G HN 1.751 nan 8.290 nan 0.000 0.467 65 A N 0.728 123.557 122.820 0.014 0.000 2.610 65 A HA 0.980 5.300 4.320 0.000 0.000 0.291 65 A C -0.163 177.426 177.584 0.009 0.000 1.086 65 A CA -0.095 51.944 52.037 0.004 0.000 0.677 65 A CB 1.446 20.438 19.000 -0.013 0.000 1.278 65 A HN 1.781 nan 8.150 nan 0.000 0.414 66 G N -1.395 107.408 108.800 0.004 0.000 2.714 66 G HA2 0.789 4.749 3.960 0.000 0.000 0.292 66 G HA3 0.789 4.749 3.960 0.000 0.000 0.292 66 G C 0.623 175.524 174.900 0.002 0.000 1.308 66 G CA 0.279 45.384 45.100 0.007 0.000 0.964 66 G HN 2.442 nan 8.290 nan 0.000 0.484 67 G N -0.071 108.731 108.800 0.004 0.000 2.556 67 G HA2 0.209 4.169 3.960 0.000 0.000 0.283 67 G HA3 0.209 4.169 3.960 0.000 0.000 0.283 67 G C 0.914 175.814 174.900 -0.001 0.000 1.177 67 G CA 0.692 45.791 45.100 -0.002 0.000 0.978 67 G HN 2.159 nan 8.290 nan 0.000 0.554 68 A N 0.729 123.531 122.820 -0.030 0.000 2.785 68 A HA 0.674 4.994 4.320 0.000 0.000 0.294 68 A C 0.831 178.320 177.584 -0.158 0.000 1.597 68 A CA 1.424 53.430 52.037 -0.052 0.000 1.283 68 A CB -0.849 18.090 19.000 -0.103 0.000 1.088 68 A HN 2.328 nan 8.150 nan 0.000 0.568 69 A N 2.428 125.256 122.820 0.012 0.000 2.527 69 A HA 0.480 4.800 4.320 0.000 0.000 0.313 69 A C 0.481 178.171 177.584 0.177 0.000 1.410 69 A CA -0.363 51.692 52.037 0.030 0.000 1.060 69 A CB -0.489 18.535 19.000 0.041 0.000 1.137 69 A HN 0.924 nan 8.150 nan 0.000 0.542 70 H N 2.117 121.210 119.070 0.039 0.000 2.654 70 H HA 0.018 4.574 4.556 0.000 0.000 0.264 70 H C 1.722 177.039 175.328 -0.017 0.000 0.954 70 H CA 0.177 56.242 56.048 0.028 0.000 1.199 70 H CB 0.435 30.248 29.762 0.084 0.000 1.446 70 H HN 0.632 nan 8.280 nan 0.000 0.516 71 L N 2.697 123.946 121.223 0.043 0.000 1.989 71 L HA -0.077 4.263 4.340 0.000 0.000 0.211 71 L C -0.925 175.973 176.870 0.047 0.000 1.071 71 L CA 1.880 56.725 54.840 0.009 0.000 0.749 71 L CB -0.935 41.099 42.059 -0.041 0.000 0.890 71 L HN 0.070 nan 8.230 nan 0.000 0.431 72 P HA -0.030 nan 4.420 nan 0.000 0.216 72 P C 0.831 178.164 177.300 0.054 0.000 1.153 72 P CA 1.399 64.531 63.100 0.053 0.000 0.848 72 P CB -0.458 31.273 31.700 0.051 0.000 0.787 76 A N 0.596 123.428 122.820 0.021 0.000 1.972 76 A HA 0.023 4.343 4.320 0.000 0.000 0.219 76 A C 2.141 179.710 177.584 -0.025 0.000 1.169 76 A CA 2.545 54.586 52.037 0.007 0.000 0.635 76 A CB -0.541 18.469 19.000 0.016 0.000 0.810 76 A HN 1.015 nan 8.150 nan 0.000 0.446 77 A N -1.315 121.480 122.820 -0.042 0.000 2.070 77 A HA -0.069 4.251 4.320 0.000 0.000 0.220 77 A C 1.842 179.338 177.584 -0.146 0.000 1.159 77 A CA 1.619 53.610 52.037 -0.078 0.000 0.656 77 A CB -0.098 18.861 19.000 -0.068 0.000 0.800 77 A HN 0.260 nan 8.150 nan 0.000 0.453 78 K N -0.985 119.305 120.400 -0.183 0.000 2.413 78 K HA 0.161 4.481 4.320 0.000 0.000 0.204 78 K C -0.126 176.395 176.600 -0.133 0.000 1.041 78 K CA 0.292 56.428 56.287 -0.252 0.000 1.082 78 K CB 0.563 32.783 32.500 -0.467 0.000 0.871 78 K HN 0.338 nan 8.250 nan 0.000 0.535 79 T N -0.259 114.251 114.554 -0.073 0.000 2.903 79 T HA 0.200 4.550 4.350 0.000 0.000 0.299 79 T C 0.739 175.424 174.700 -0.024 0.000 1.093 79 T CA -0.362 61.714 62.100 -0.040 0.000 1.002 79 T CB 1.590 70.450 68.868 -0.013 0.000 1.127 79 T HN 0.165 nan 8.240 nan 0.000 0.488 80 T N 1.862 116.406 114.554 -0.017 0.000 3.107 80 T HA 0.351 4.701 4.350 0.000 0.000 0.249 80 T C 0.978 175.684 174.700 0.010 0.000 1.096 80 T CA -0.118 61.979 62.100 -0.005 0.000 1.012 80 T CB -0.424 68.440 68.868 -0.006 0.000 0.977 80 T HN 0.432 nan 8.240 nan 0.000 0.527 81 L N 2.391 123.623 121.223 0.014 0.000 2.473 81 L HA 0.315 4.655 4.340 0.000 0.000 0.268 81 L C -1.853 175.047 176.870 0.050 0.000 1.215 81 L CA -2.126 52.733 54.840 0.032 0.000 0.823 81 L CB -0.031 42.048 42.059 0.032 0.000 1.099 81 L HN 0.051 nan 8.230 nan 0.000 0.483 82 P HA 0.100 nan 4.420 nan 0.000 0.271 82 P C -0.909 176.455 177.300 0.106 0.000 1.220 82 P CA -0.083 63.077 63.100 0.100 0.000 0.768 82 P CB 0.946 32.734 31.700 0.145 0.000 0.848 83 V N 5.075 125.046 119.914 0.094 0.000 2.459 83 V HA 0.345 4.465 4.120 0.000 0.000 0.295 83 V C 0.421 176.579 176.094 0.107 0.000 1.029 83 V CA -0.649 61.707 62.300 0.094 0.000 0.874 83 V CB 1.456 33.321 31.823 0.070 0.000 0.985 83 V HN 0.346 nan 8.190 nan 0.000 0.438 84 L N 4.266 125.569 121.223 0.133 0.000 2.322 84 L HA 0.776 5.116 4.340 0.000 0.000 0.281 84 L C 0.601 177.563 176.870 0.154 0.000 1.014 84 L CA -0.431 54.524 54.840 0.191 0.000 0.815 84 L CB 1.702 43.890 42.059 0.214 0.000 1.247 84 L HN 0.744 nan 8.230 nan 0.000 0.421 85 G N 2.308 111.213 108.800 0.174 0.000 2.372 85 G HA2 0.560 4.520 3.960 0.000 0.000 0.323 85 G HA3 0.560 4.520 3.960 0.000 0.000 0.323 85 G C -0.819 174.176 174.900 0.159 0.000 1.152 85 G CA -0.329 44.842 45.100 0.119 0.000 0.906 85 G HN 0.301 nan 8.290 nan 0.000 0.460 86 V N 4.560 124.533 119.914 0.097 0.000 2.313 86 V HA 0.314 4.434 4.120 0.000 0.000 0.278 86 V C -2.182 173.942 176.094 0.049 0.000 1.017 86 V CA -1.718 60.628 62.300 0.076 0.000 0.823 86 V CB 1.782 33.624 31.823 0.032 0.000 1.010 86 V HN 0.597 nan 8.190 nan 0.000 0.443 87 P HA 0.238 nan 4.420 nan 0.000 0.281 87 P C -0.342 176.971 177.300 0.021 0.000 1.286 87 P CA -0.060 63.058 63.100 0.030 0.000 0.772 87 P CB 0.969 32.684 31.700 0.026 0.000 0.862 88 V N 4.664 124.588 119.914 0.017 0.000 2.546 88 V HA 0.139 4.259 4.120 0.000 0.000 0.284 88 V C 1.030 177.129 176.094 0.008 0.000 1.050 88 V CA -0.535 61.771 62.300 0.010 0.000 0.981 88 V CB 0.748 32.578 31.823 0.012 0.000 0.990 88 V HN 0.466 nan 8.190 nan 0.000 0.474 89 K N 3.472 123.875 120.400 0.004 0.000 2.419 89 K HA 0.103 4.423 4.320 0.000 0.000 0.282 89 K C 0.471 177.073 176.600 0.004 0.000 1.056 89 K CA -0.087 56.202 56.287 0.003 0.000 1.035 89 K CB 0.230 32.730 32.500 -0.001 0.000 0.921 89 K HN 0.917 nan 8.250 nan 0.000 0.472 90 S N 2.115 117.818 115.700 0.005 0.000 2.565 90 S HA 0.022 4.492 4.470 0.000 0.000 0.274 90 S C 1.233 175.835 174.600 0.004 0.000 1.309 90 S CA -0.324 57.878 58.200 0.005 0.000 1.043 90 S CB 1.708 64.912 63.200 0.005 0.000 0.939 90 S HN 0.671 nan 8.310 nan 0.000 0.504 91 S N 1.449 117.151 115.700 0.003 0.000 2.428 91 S HA -0.131 4.339 4.470 0.000 0.000 0.230 91 S C 1.681 176.282 174.600 0.002 0.000 1.014 91 S CA 1.093 59.295 58.200 0.003 0.000 0.957 91 S CB -1.204 61.998 63.200 0.003 0.000 0.784 91 S HN 0.989 nan 8.310 nan 0.000 0.499 92 T N -0.114 114.441 114.554 0.002 0.000 2.925 92 T HA 0.307 4.657 4.350 0.000 0.000 0.245 92 T C 1.454 176.155 174.700 0.002 0.000 1.025 92 T CA 0.206 62.307 62.100 0.002 0.000 1.149 92 T CB -0.582 68.286 68.868 0.001 0.000 0.866 92 T HN 0.356 nan 8.240 nan 0.000 0.437 93 L N 1.385 122.610 121.223 0.003 0.000 2.818 93 L HA 0.378 4.718 4.340 0.000 0.000 0.243 93 L C -0.106 176.766 176.870 0.004 0.000 1.185 93 L CA -0.324 54.519 54.840 0.004 0.000 0.988 93 L CB -0.444 41.618 42.059 0.005 0.000 1.292 93 L HN 0.226 nan 8.230 nan 0.000 0.519 94 N N 1.318 120.020 118.700 0.003 0.000 2.710 94 N HA -0.227 4.513 4.740 0.000 0.000 0.249 94 N C 1.146 176.659 175.510 0.005 0.000 1.059 94 N CA 1.137 54.189 53.050 0.003 0.000 0.720 94 N CB -1.445 37.044 38.487 0.003 0.000 0.983 94 N HN 0.642 nan 8.380 nan 0.000 0.544 95 G N -1.213 107.591 108.800 0.006 0.000 2.162 95 G HA2 -0.409 3.551 3.960 0.000 0.000 0.260 95 G HA3 -0.409 3.551 3.960 0.000 0.000 0.260 95 G C 0.871 175.777 174.900 0.009 0.000 0.976 95 G CA 0.839 45.944 45.100 0.008 0.000 0.655 95 G HN 0.551 nan 8.290 nan 0.000 0.533 96 Q N 0.120 119.925 119.800 0.008 0.000 2.079 96 Q HA -0.032 4.308 4.340 0.000 0.000 0.200 96 Q C 2.386 178.393 176.000 0.011 0.000 0.974 96 Q CA 1.805 57.612 55.803 0.007 0.000 0.840 96 Q CB -0.181 28.560 28.738 0.006 0.000 0.898 96 Q HN 0.756 nan 8.270 nan 0.000 0.430 97 D N 0.233 120.641 120.400 0.013 0.000 2.097 97 D HA -0.147 4.493 4.640 0.000 0.000 0.195 97 D C 1.770 178.086 176.300 0.026 0.000 0.989 97 D CA 1.687 55.699 54.000 0.020 0.000 0.827 97 D CB -0.672 40.139 40.800 0.017 0.000 0.966 97 D HN -0.000 nan 8.370 nan 0.000 0.456 98 S N 0.500 116.213 115.700 0.021 0.000 2.365 98 S HA -0.175 4.295 4.470 0.000 0.000 0.225 98 S C 1.862 176.478 174.600 0.026 0.000 1.039 98 S CA 1.217 59.432 58.200 0.025 0.000 1.033 98 S CB -0.611 62.600 63.200 0.019 0.000 0.887 98 S HN 0.286 nan 8.310 nan 0.000 0.447 99 L N 1.837 123.070 121.223 0.017 0.000 1.994 99 L HA 0.021 4.361 4.340 0.000 0.000 0.208 99 L C 2.047 178.921 176.870 0.008 0.000 1.071 99 L CA 1.634 56.479 54.840 0.009 0.000 0.745 99 L CB -0.696 41.364 42.059 0.002 0.000 0.892 99 L HN 0.284 nan 8.230 nan 0.000 0.431 100 L N -1.120 120.110 121.223 0.012 0.000 2.131 100 L HA -0.159 4.181 4.340 0.000 0.000 0.210 100 L C 2.387 179.273 176.870 0.027 0.000 1.092 100 L CA 1.187 56.035 54.840 0.013 0.000 0.759 100 L CB -0.720 41.348 42.059 0.014 0.000 0.903 100 L HN 0.237 nan 8.230 nan 0.000 0.435 101 S N -0.121 115.608 115.700 0.048 0.000 2.423 101 S HA -0.025 4.445 4.470 0.000 0.000 0.231 101 S C 1.869 176.516 174.600 0.078 0.000 1.014 101 S CA 1.048 59.300 58.200 0.087 0.000 0.965 101 S CB -0.048 63.228 63.200 0.127 0.000 0.785 101 S HN 0.333 nan 8.310 nan 0.000 0.495 102 I N -0.511 120.088 120.570 0.048 0.000 2.729 102 I HA 0.067 4.237 4.170 0.000 0.000 0.256 102 I C 2.153 178.271 176.117 0.002 0.000 1.115 102 I CA 0.401 61.721 61.300 0.032 0.000 1.446 102 I CB -0.157 37.859 38.000 0.028 0.000 1.176 102 I HN 0.116 nan 8.210 nan 0.000 0.446 103 V N 0.540 120.446 119.914 -0.013 0.000 2.591 103 V HA -0.043 4.077 4.120 0.000 0.000 0.249 103 V C 1.393 177.468 176.094 -0.032 0.000 1.053 103 V CA 1.124 63.400 62.300 -0.040 0.000 1.068 103 V CB -0.145 31.646 31.823 -0.054 0.000 0.689 103 V HN 0.287 nan 8.190 nan 0.000 0.462 107 A N -0.184 122.630 122.820 -0.011 0.000 2.540 107 A HA 0.490 4.810 4.320 0.000 0.000 0.239 107 A C 1.239 178.817 177.584 -0.009 0.000 1.061 107 A CA 1.628 53.659 52.037 -0.011 0.000 0.758 107 A CB -0.688 18.306 19.000 -0.009 0.000 0.991 107 A HN 1.605 nan 8.150 nan 0.000 0.502 108 G N 0.757 109.551 108.800 -0.009 0.000 2.617 108 G HA2 -0.084 3.876 3.960 0.000 0.000 0.197 108 G HA3 -0.084 3.876 3.960 0.000 0.000 0.197 108 G C -0.109 174.785 174.900 -0.009 0.000 1.017 108 G CA 0.074 45.169 45.100 -0.008 0.000 0.713 108 G HN 0.867 nan 8.290 nan 0.000 0.481 109 I N 2.870 123.434 120.570 -0.010 0.000 2.493 109 I HA 0.383 4.553 4.170 0.000 0.000 0.279 109 I C -2.505 173.607 176.117 -0.009 0.000 1.045 109 I CA -1.869 59.425 61.300 -0.009 0.000 1.106 109 I CB 1.029 39.022 38.000 -0.011 0.000 1.216 109 I HN -0.018 nan 8.210 nan 0.000 0.459 110 P HA 0.526 nan 4.420 nan 0.000 0.286 110 P C -0.719 176.576 177.300 -0.008 0.000 1.261 110 P CA -0.537 62.556 63.100 -0.012 0.000 0.821 110 P CB 1.834 33.529 31.700 -0.008 0.000 1.013 111 V N 1.376 121.276 119.914 -0.023 0.000 2.525 111 V HA 0.536 4.656 4.120 0.000 0.000 0.299 111 V C 0.030 176.076 176.094 -0.080 0.000 1.034 111 V CA -1.028 61.259 62.300 -0.022 0.000 0.863 111 V CB 1.536 33.356 31.823 -0.005 0.000 0.999 111 V HN 0.776 nan 8.190 nan 0.000 0.423 112 A N 3.857 126.618 122.820 -0.100 0.000 2.444 112 A HA 0.592 4.912 4.320 0.000 0.000 0.273 112 A C 0.484 177.849 177.584 -0.365 0.000 1.136 112 A CA 0.161 52.029 52.037 -0.282 0.000 0.799 112 A CB -0.161 18.657 19.000 -0.302 0.000 1.081 112 A HN 0.769 nan 8.150 nan 0.000 0.509 113 T N 2.910 117.146 114.554 -0.529 0.000 2.859 113 T HA 0.671 5.021 4.350 0.000 0.000 0.281 113 T C -0.528 173.725 174.700 -0.745 0.000 1.005 113 T CA 0.063 61.926 62.100 -0.395 0.000 1.025 113 T CB 0.623 69.370 68.868 -0.202 0.000 0.977 113 T HN 0.392 nan 8.240 nan 0.000 0.458 114 F N 0.459 120.349 119.950 -0.100 0.000 2.712 114 F HA 0.728 5.255 4.527 -0.000 0.000 0.367 114 F C 0.782 176.551 175.800 -0.052 0.000 1.132 114 F CA -1.465 56.484 58.000 -0.086 0.000 1.066 114 F CB 0.680 39.626 39.000 -0.089 0.000 1.416 114 F HN 0.623 nan 8.300 nan 0.000 0.515 115 A N 0.576 123.498 122.820 0.170 0.000 2.448 115 A HA 0.373 4.693 4.320 0.000 0.000 0.239 115 A C -0.133 177.486 177.584 0.059 0.000 1.080 115 A CA -0.330 51.752 52.037 0.076 0.000 0.779 115 A CB -0.349 18.690 19.000 0.065 0.000 1.026 115 A HN 0.590 nan 8.150 nan 0.000 0.499 116 I N 1.759 122.348 120.570 0.032 0.000 2.752 116 I HA 0.331 4.501 4.170 0.000 0.000 0.289 116 I C 1.279 177.405 176.117 0.016 0.000 1.197 116 I CA 1.784 63.096 61.300 0.022 0.000 1.432 116 I CB -0.592 37.416 38.000 0.013 0.000 1.359 116 I HN 1.165 nan 8.210 nan 0.000 0.571 120 G N 0.384 109.196 108.800 0.020 0.000 2.421 120 G HA2 0.235 4.195 3.960 0.000 0.000 0.217 120 G HA3 0.235 4.195 3.960 0.000 0.000 0.217 120 G C 1.611 176.475 174.900 -0.060 0.000 1.143 120 G CA 1.594 46.725 45.100 0.052 0.000 0.784 120 G HN 1.194 nan 8.290 nan 0.000 0.541 121 A N 1.187 123.967 122.820 -0.066 0.000 1.883 121 A HA -0.056 4.264 4.320 0.000 0.000 0.217 121 A C 2.293 179.779 177.584 -0.164 0.000 1.186 121 A CA 2.027 53.996 52.037 -0.113 0.000 0.624 121 A CB -0.385 18.553 19.000 -0.103 0.000 0.822 121 A HN 0.367 nan 8.150 nan 0.000 0.444 122 K N -0.577 119.743 120.400 -0.135 0.000 2.026 122 K HA -0.122 4.198 4.320 0.000 0.000 0.208 122 K C 1.793 178.278 176.600 -0.191 0.000 1.048 122 K CA 1.435 57.635 56.287 -0.145 0.000 0.929 122 K CB -0.231 32.221 32.500 -0.080 0.000 0.713 122 K HN 0.365 nan 8.250 nan 0.000 0.439 123 N N 0.808 119.401 118.700 -0.179 0.000 2.244 123 N HA -0.096 4.644 4.740 0.000 0.000 0.183 123 N C 1.593 176.763 175.510 -0.566 0.000 1.016 123 N CA 1.139 54.049 53.050 -0.233 0.000 0.866 123 N CB -0.257 38.198 38.487 -0.053 0.000 0.980 123 N HN 0.189 nan 8.380 nan 0.000 0.430 124 A N 0.882 123.249 122.820 -0.754 0.000 1.908 124 A HA -0.031 4.289 4.320 0.000 0.000 0.218 124 A C 2.341 179.691 177.584 -0.390 0.000 1.181 124 A CA 1.952 53.464 52.037 -0.875 0.000 0.627 124 A CB -0.861 17.816 19.000 -0.538 0.000 0.818 124 A HN 0.304 nan 8.150 nan 0.000 0.445 125 A N -0.400 122.244 122.820 -0.294 0.000 1.902 125 A HA -0.026 4.294 4.320 0.000 0.000 0.217 125 A C 2.162 179.619 177.584 -0.212 0.000 1.181 125 A CA 1.510 53.411 52.037 -0.227 0.000 0.623 125 A CB -0.560 18.293 19.000 -0.245 0.000 0.818 125 A HN 0.475 nan 8.150 nan 0.000 0.443 126 L N -2.391 118.686 121.223 -0.244 0.000 2.156 126 L HA -0.083 4.257 4.340 0.000 0.000 0.208 126 L C 2.429 179.233 176.870 -0.110 0.000 1.095 126 L CA 1.198 55.896 54.840 -0.237 0.000 0.770 126 L CB -0.422 41.481 42.059 -0.259 0.000 0.914 126 L HN 0.503 nan 8.230 nan 0.000 0.439 127 F N 0.788 120.610 119.950 -0.213 0.000 2.146 127 F HA -0.158 4.369 4.527 0.000 0.000 0.298 127 F C 2.486 178.247 175.800 -0.065 0.000 1.096 127 F CA 1.134 59.079 58.000 -0.092 0.000 1.275 127 F CB -0.177 38.792 39.000 -0.052 0.000 1.008 127 F HN -0.012 nan 8.300 nan 0.000 0.480 128 A N 0.552 123.407 122.820 0.057 0.000 1.917 128 A HA -0.203 4.117 4.320 0.000 0.000 0.219 128 A C 2.398 179.930 177.584 -0.087 0.000 1.182 128 A CA 2.086 54.122 52.037 -0.002 0.000 0.633 128 A CB -1.611 17.387 19.000 -0.003 0.000 0.819 128 A HN 0.514 nan 8.150 nan 0.000 0.448 129 A N 0.174 122.925 122.820 -0.115 0.000 1.902 129 A HA -0.092 4.228 4.320 0.000 0.000 0.217 129 A C 2.498 180.002 177.584 -0.133 0.000 1.181 129 A CA 2.357 54.326 52.037 -0.113 0.000 0.623 129 A CB -1.008 17.912 19.000 -0.132 0.000 0.818 129 A HN 1.124 nan 8.150 nan 0.000 0.443 130 S N -0.245 115.333 115.700 -0.204 0.000 2.447 130 S HA -0.052 4.418 4.470 0.000 0.000 0.233 130 S C 1.781 176.228 174.600 -0.254 0.000 1.006 130 S CA 1.237 59.298 58.200 -0.232 0.000 0.957 130 S CB -0.671 62.355 63.200 -0.291 0.000 0.773 130 S HN 0.492 nan 8.310 nan 0.000 0.507 131 I N 0.983 121.385 120.570 -0.281 0.000 2.233 131 I HA -0.041 4.129 4.170 0.000 0.000 0.243 131 I C 2.169 178.254 176.117 -0.053 0.000 1.093 131 I CA 1.070 62.273 61.300 -0.163 0.000 1.380 131 I CB -0.268 37.666 38.000 -0.109 0.000 1.067 131 I HN 0.277 nan 8.210 nan 0.000 0.413 132 L N 0.682 121.876 121.223 -0.049 0.000 2.395 132 L HA -0.130 4.210 4.340 0.000 0.000 0.218 132 L C 2.655 179.518 176.870 -0.011 0.000 1.130 132 L CA 0.569 55.399 54.840 -0.018 0.000 0.826 132 L CB -0.570 41.478 42.059 -0.017 0.000 0.941 132 L HN 0.404 nan 8.230 nan 0.000 0.451 133 Q N -0.151 119.640 119.800 -0.015 0.000 2.170 133 Q HA -0.299 4.041 4.340 0.000 0.000 0.203 133 Q C 2.036 178.055 176.000 0.032 0.000 0.976 133 Q CA 1.951 57.753 55.803 -0.001 0.000 0.858 133 Q CB -0.580 28.152 28.738 -0.010 0.000 0.907 133 Q HN 0.485 nan 8.270 nan 0.000 0.433 134 H N 0.393 119.437 119.070 -0.043 0.000 2.456 134 H HA -0.034 4.522 4.556 0.000 0.000 0.296 134 H C 1.395 176.710 175.328 -0.022 0.000 1.079 134 H CA 2.016 58.045 56.048 -0.031 0.000 1.322 134 H CB -0.021 29.720 29.762 -0.034 0.000 1.388 134 H HN 0.308 nan 8.280 nan 0.000 0.538 135 T N -1.053 113.417 114.554 -0.140 0.000 3.001 135 T HA 0.066 4.416 4.350 0.000 0.000 0.251 135 T C -0.422 174.217 174.700 -0.100 0.000 1.040 135 T CA 0.194 62.186 62.100 -0.181 0.000 0.985 135 T CB 0.072 68.876 68.868 -0.107 0.000 1.011 135 T HN 0.324 nan 8.240 nan 0.000 0.509 136 D N 1.012 121.376 120.400 -0.061 0.000 2.476 136 D HA 0.204 4.844 4.640 0.000 0.000 0.251 136 D C 1.011 177.296 176.300 -0.024 0.000 1.291 136 D CA -0.433 53.545 54.000 -0.037 0.000 0.939 136 D CB 0.889 41.675 40.800 -0.024 0.000 1.221 136 D HN -0.069 nan 8.370 nan 0.000 0.567 137 I N 3.053 123.610 120.570 -0.023 0.000 2.163 137 I HA -0.254 3.916 4.170 0.000 0.000 0.243 137 I C 1.852 177.967 176.117 -0.003 0.000 1.085 137 I CA 1.048 62.341 61.300 -0.012 0.000 1.347 137 I CB -0.833 37.161 38.000 -0.011 0.000 1.044 137 I HN 0.419 nan 8.210 nan 0.000 0.408 138 N N 0.721 119.420 118.700 -0.003 0.000 2.188 138 N HA -0.067 4.673 4.740 0.000 0.000 0.184 138 N C 1.956 177.469 175.510 0.005 0.000 1.018 138 N CA 1.002 54.055 53.050 0.004 0.000 0.858 138 N CB -0.212 38.278 38.487 0.005 0.000 0.989 138 N HN 0.360 nan 8.380 nan 0.000 0.426 139 I N 0.689 121.258 120.570 -0.001 0.000 2.252 139 I HA -0.193 3.977 4.170 0.000 0.000 0.245 139 I C 2.258 178.371 176.117 -0.006 0.000 1.102 139 I CA 0.807 62.103 61.300 -0.006 0.000 1.385 139 I CB -0.316 37.676 38.000 -0.013 0.000 1.064 139 I HN 0.042 nan 8.210 nan 0.000 0.414 140 A N 0.915 123.733 122.820 -0.003 0.000 1.892 140 A HA -0.314 4.006 4.320 0.000 0.000 0.218 140 A C 2.373 179.965 177.584 0.014 0.000 1.188 140 A CA 2.279 54.319 52.037 0.004 0.000 0.631 140 A CB -0.635 18.369 19.000 0.007 0.000 0.822 140 A HN 0.348 nan 8.150 nan 0.000 0.447 141 K N -0.614 119.795 120.400 0.015 0.000 2.026 141 K HA -0.090 4.230 4.320 0.000 0.000 0.208 141 K C 2.191 178.812 176.600 0.035 0.000 1.048 141 K CA 1.306 57.606 56.287 0.023 0.000 0.929 141 K CB -0.357 32.154 32.500 0.019 0.000 0.713 141 K HN 0.385 nan 8.250 nan 0.000 0.439 142 A N 0.918 123.757 122.820 0.031 0.000 1.933 142 A HA -0.153 4.167 4.320 0.000 0.000 0.218 142 A C 2.010 179.638 177.584 0.072 0.000 1.175 142 A CA 1.350 53.415 52.037 0.047 0.000 0.628 142 A CB -0.531 18.487 19.000 0.030 0.000 0.814 142 A HN 0.390 nan 8.150 nan 0.000 0.444 143 L N -0.529 120.720 121.223 0.043 0.000 2.109 143 L HA 0.069 4.409 4.340 0.000 0.000 0.207 143 L C 2.638 179.575 176.870 0.112 0.000 1.086 143 L CA 1.926 56.797 54.840 0.053 0.000 0.760 143 L CB -0.766 41.289 42.059 -0.007 0.000 0.910 143 L HN 0.318 nan 8.230 nan 0.000 0.437 144 A N -0.667 122.199 122.820 0.075 0.000 1.883 144 A HA -0.247 4.073 4.320 0.000 0.000 0.217 144 A C 2.262 179.896 177.584 0.083 0.000 1.186 144 A CA 1.799 53.879 52.037 0.071 0.000 0.624 144 A CB -0.724 18.303 19.000 0.045 0.000 0.822 144 A HN 0.498 nan 8.150 nan 0.000 0.444 145 E N -0.764 119.487 120.200 0.085 0.000 2.110 145 E HA -0.153 4.197 4.350 0.000 0.000 0.193 145 E C 1.615 178.270 176.600 0.091 0.000 0.988 145 E CA 1.244 57.689 56.400 0.075 0.000 0.804 145 E CB -0.511 29.229 29.700 0.067 0.000 0.745 145 E HN 0.560 nan 8.360 nan 0.000 0.458 146 F N 1.053 121.003 119.950 0.001 0.000 2.069 146 F HA -0.204 4.323 4.527 -0.000 0.000 0.298 146 F C 2.251 178.054 175.800 0.004 0.000 1.113 146 F CA 2.031 60.028 58.000 -0.004 0.000 1.214 146 F CB -0.140 38.852 39.000 -0.012 0.000 0.978 146 F HN -0.062 nan 8.300 nan 0.000 0.474 147 R N 0.095 120.722 120.500 0.211 0.000 2.081 147 R HA -0.144 4.196 4.340 0.000 0.000 0.235 147 R C 2.471 178.768 176.300 -0.005 0.000 1.131 147 R CA 1.290 57.451 56.100 0.102 0.000 0.960 147 R CB -0.911 29.477 30.300 0.146 0.000 0.856 147 R HN 0.425 nan 8.270 nan 0.000 0.436 148 A N 1.116 123.942 122.820 0.010 0.000 1.877 148 A HA -0.235 4.085 4.320 0.000 0.000 0.216 148 A C 2.074 179.639 177.584 -0.031 0.000 1.186 148 A CA 1.788 53.824 52.037 -0.002 0.000 0.620 148 A CB -0.394 18.613 19.000 0.013 0.000 0.822 148 A HN 0.294 nan 8.150 nan 0.000 0.443 149 E N 0.683 120.842 120.200 -0.069 0.000 2.072 149 E HA -0.244 4.106 4.350 0.000 0.000 0.191 149 E C 2.213 178.746 176.600 -0.111 0.000 0.985 149 E CA 1.828 58.178 56.400 -0.084 0.000 0.801 149 E CB -0.563 29.075 29.700 -0.104 0.000 0.750 149 E HN 0.807 nan 8.360 nan 0.000 0.452 150 Q N -0.623 119.026 119.800 -0.251 0.000 2.170 150 Q HA -0.130 4.210 4.340 0.000 0.000 0.203 150 Q C 1.806 177.794 176.000 -0.021 0.000 0.976 150 Q CA 1.897 57.579 55.803 -0.202 0.000 0.858 150 Q CB -0.551 27.971 28.738 -0.360 0.000 0.907 150 Q HN 0.155 nan 8.270 nan 0.000 0.433 151 T N 0.859 115.398 114.554 -0.024 0.000 2.737 151 T HA -0.043 4.307 4.350 0.000 0.000 0.265 151 T C 1.785 176.496 174.700 0.018 0.000 1.038 151 T CA 1.228 63.333 62.100 0.008 0.000 1.144 151 T CB -0.117 68.754 68.868 0.005 0.000 0.866 151 T HN 0.324 nan 8.240 nan 0.000 0.434 152 R N 0.074 120.584 120.500 0.015 0.000 2.091 152 R HA -0.082 4.258 4.340 0.000 0.000 0.238 152 R C 2.217 178.532 176.300 0.026 0.000 1.136 152 R CA 1.455 57.563 56.100 0.014 0.000 0.959 152 R CB -0.626 29.684 30.300 0.016 0.000 0.856 152 R HN 0.380 nan 8.270 nan 0.000 0.437 153 F N 1.033 120.942 119.950 -0.068 0.000 2.161 153 F HA -0.207 4.320 4.527 -0.000 0.000 0.300 153 F C 1.952 177.725 175.800 -0.046 0.000 1.089 153 F CA 1.246 59.210 58.000 -0.061 0.000 1.282 153 F CB 0.047 38.998 39.000 -0.081 0.000 1.010 153 F HN -0.259 nan 8.300 nan 0.000 0.485 154 V N 0.275 120.179 119.914 -0.017 0.000 2.535 154 V HA -0.217 3.903 4.120 0.000 0.000 0.246 154 V C 2.361 178.389 176.094 -0.109 0.000 1.045 154 V CA 1.348 63.604 62.300 -0.072 0.000 1.058 154 V CB -0.539 31.301 31.823 0.029 0.000 0.689 154 V HN 0.325 nan 8.190 nan 0.000 0.461 155 L N -0.051 121.128 121.223 -0.073 0.000 2.191 155 L HA -0.157 4.183 4.340 0.000 0.000 0.212 155 L C 2.348 179.157 176.870 -0.101 0.000 1.103 155 L CA 1.537 56.336 54.840 -0.068 0.000 0.769 155 L CB -0.502 41.533 42.059 -0.040 0.000 0.908 155 L HN 0.430 nan 8.230 nan 0.000 0.438 156 E N -0.373 119.734 120.200 -0.155 0.000 2.442 156 E HA 0.016 4.366 4.350 0.000 0.000 0.195 156 E C 0.157 176.628 176.600 -0.214 0.000 1.030 156 E CA 0.152 56.451 56.400 -0.168 0.000 0.869 156 E CB 0.264 29.861 29.700 -0.171 0.000 0.857 156 E HN 0.426 nan 8.360 nan 0.000 0.505 157 N N 1.130 119.665 118.700 -0.274 0.000 2.765 157 N HA 0.107 4.847 4.740 0.000 0.000 0.277 157 N C -2.143 173.263 175.510 -0.172 0.000 1.750 157 N CA -0.610 52.279 53.050 -0.268 0.000 0.827 157 N CB 1.381 39.589 38.487 -0.467 0.000 1.200 157 N HN 0.084 nan 8.380 nan 0.000 0.494 158 P HA 0.024 nan 4.420 nan 0.000 0.226 158 P C 0.126 177.392 177.300 -0.057 0.000 1.161 158 P CA 0.752 63.807 63.100 -0.076 0.000 0.804 158 P CB 0.486 32.151 31.700 -0.060 0.000 0.829 159 D N 1.742 122.107 120.400 -0.058 0.000 2.339 159 D HA 0.175 4.815 4.640 0.000 0.000 0.241 159 D C -1.482 174.795 176.300 -0.039 0.000 1.183 159 D CA -1.609 52.367 54.000 -0.041 0.000 0.859 159 D CB 0.560 41.338 40.800 -0.038 0.000 1.067 159 D HN 0.118 nan 8.370 nan 0.000 0.484 160 P HA 0.000 nan 4.420 nan 0.000 0.216 160 P CA 0.000 63.089 63.100 -0.018 0.000 0.800 160 P CB 0.000 31.694 31.700 -0.010 0.000 0.726