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 1b2p_1_B DATA FIRST_RESID 1 DATA SEQUENCE NNIIFSKQPD DNHPQILHAT ESLEILFGTH VYRFIMQTDc NLVLYDNNNP DATA SEQUENCE IWATNTGGLG NGcRAVLQPD GVLVVITNEN VTVWQSPVAG KAGHYVLVLQ DATA SEQUENCE PDRNVVIYGD ALWATQTVR 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.544 175.510 0.057 0.000 1.280 1 N CA 0.000 53.089 53.050 0.065 0.000 0.885 1 N CB 0.000 38.535 38.487 0.081 0.000 1.341 2 N N 2.000 120.716 118.700 0.027 0.000 2.159 2 N HA 0.272 5.011 4.740 -0.002 0.000 0.217 2 N C -0.303 175.180 175.510 -0.045 0.000 1.223 2 N CA 0.052 53.106 53.050 0.008 0.000 0.896 2 N CB 0.838 39.328 38.487 0.006 0.000 1.064 2 N HN 0.543 nan 8.380 nan 0.000 0.518 3 I N -0.024 120.498 120.570 -0.080 0.000 2.802 3 I HA 0.514 4.683 4.170 -0.002 0.000 0.298 3 I C -1.656 174.334 176.117 -0.212 0.000 1.176 3 I CA -1.034 60.140 61.300 -0.210 0.000 1.025 3 I CB 2.407 40.177 38.000 -0.383 0.000 1.243 3 I HN -0.172 nan 8.210 nan 0.000 0.424 4 I N 6.384 126.827 120.570 -0.212 0.000 2.474 4 I HA 0.399 4.568 4.170 -0.002 0.000 0.294 4 I C -1.126 174.874 176.117 -0.195 0.000 1.005 4 I CA -0.496 60.751 61.300 -0.088 0.000 1.113 4 I CB 1.701 39.725 38.000 0.040 0.000 1.289 4 I HN 0.369 nan 8.210 nan 0.000 0.436 5 F N 3.044 123.039 119.950 0.075 0.000 2.397 5 F HA 0.348 4.874 4.527 -0.002 0.000 0.331 5 F C 0.966 176.834 175.800 0.113 0.000 1.090 5 F CA -0.443 57.615 58.000 0.095 0.000 1.065 5 F CB 1.591 40.637 39.000 0.076 0.000 1.184 5 F HN 0.423 nan 8.300 nan 0.000 0.499 6 S N 1.363 117.258 115.700 0.325 0.000 2.584 6 S HA 0.139 4.608 4.470 -0.002 0.000 0.270 6 S C -0.213 174.509 174.600 0.203 0.000 1.346 6 S CA -1.023 57.316 58.200 0.231 0.000 1.018 6 S CB 0.641 63.996 63.200 0.258 0.000 0.899 6 S HN 0.668 nan 8.310 nan 0.000 0.542 7 K N 1.748 122.226 120.400 0.129 0.000 2.451 7 K HA 0.060 4.379 4.320 -0.002 0.000 0.280 7 K C -0.115 176.535 176.600 0.083 0.000 1.020 7 K CA 0.203 56.550 56.287 0.100 0.000 1.008 7 K CB -0.025 32.514 32.500 0.065 0.000 0.917 7 K HN 0.860 nan 8.250 nan 0.000 0.478 8 Q N 3.328 123.182 119.800 0.091 0.000 2.594 8 Q HA 0.296 4.635 4.340 -0.002 0.000 0.278 8 Q C -2.846 173.196 176.000 0.071 0.000 0.961 8 Q CA -1.738 54.116 55.803 0.085 0.000 0.844 8 Q CB 1.729 30.563 28.738 0.161 0.000 1.475 8 Q HN 0.352 nan 8.270 nan 0.000 0.389 9 P HA 0.167 nan 4.420 nan 0.000 0.219 9 P C -1.591 175.727 177.300 0.031 0.000 1.832 9 P CA 0.460 63.585 63.100 0.042 0.000 1.014 9 P CB -0.220 31.502 31.700 0.037 0.000 1.939 10 D N -0.480 119.932 120.400 0.019 0.000 2.677 10 D HA 0.178 4.817 4.640 -0.002 0.000 0.298 10 D C -0.640 175.649 176.300 -0.018 0.000 1.250 10 D CA -0.697 53.297 54.000 -0.009 0.000 0.888 10 D CB 0.001 40.784 40.800 -0.028 0.000 1.397 10 D HN -0.151 nan 8.370 nan 0.000 0.461 11 D N -1.486 118.896 120.400 -0.031 0.000 2.722 11 D HA 0.169 4.808 4.640 -0.002 0.000 0.239 11 D C -0.723 175.578 176.300 0.002 0.000 1.249 11 D CA -0.484 53.519 54.000 0.005 0.000 0.830 11 D CB -0.999 39.808 40.800 0.012 0.000 1.025 11 D HN 0.329 nan 8.370 nan 0.000 0.486 12 N N 0.986 119.582 118.700 -0.174 0.000 2.497 12 N HA 0.305 5.044 4.740 -0.002 0.000 0.268 12 N C -0.539 174.849 175.510 -0.202 0.000 1.171 12 N CA -0.187 52.550 53.050 -0.522 0.000 0.948 12 N CB 0.363 38.210 38.487 -1.067 0.000 1.069 12 N HN 0.464 nan 8.380 nan 0.000 0.460 13 H N -0.448 118.542 119.070 -0.133 0.000 2.996 13 H HA 0.522 5.077 4.556 -0.002 0.000 0.368 13 H C -3.088 172.427 175.328 0.311 0.000 1.185 13 H CA -2.066 54.064 56.048 0.137 0.000 1.160 13 H CB 1.033 30.840 29.762 0.076 0.000 1.820 13 H HN 0.251 nan 8.280 nan 0.000 0.547 14 P HA 0.160 nan 4.420 nan 0.000 0.281 14 P C -0.484 177.000 177.300 0.306 0.000 1.249 14 P CA -0.500 62.784 63.100 0.306 0.000 0.810 14 P CB 2.127 33.963 31.700 0.226 0.000 1.008 15 Q N 0.590 120.527 119.800 0.227 0.000 2.246 15 Q HA 0.347 4.686 4.340 -0.002 0.000 0.222 15 Q C 0.232 176.292 176.000 0.099 0.000 0.851 15 Q CA 0.169 56.086 55.803 0.191 0.000 0.945 15 Q CB 0.733 29.570 28.738 0.166 0.000 1.122 15 Q HN 0.474 nan 8.270 nan 0.000 0.508 16 I N 1.010 121.606 120.570 0.043 0.000 2.582 16 I HA 0.314 4.483 4.170 -0.002 0.000 0.292 16 I C -1.036 174.990 176.117 -0.152 0.000 1.066 16 I CA -0.821 60.415 61.300 -0.107 0.000 1.053 16 I CB 2.443 40.280 38.000 -0.271 0.000 1.241 16 I HN -0.068 nan 8.210 nan 0.000 0.421 17 L N 6.021 127.162 121.223 -0.137 0.000 2.276 17 L HA 0.423 4.762 4.340 -0.002 0.000 0.286 17 L C -0.000 176.772 176.870 -0.163 0.000 1.024 17 L CA -0.527 54.262 54.840 -0.086 0.000 0.826 17 L CB 0.476 42.530 42.059 -0.010 0.000 1.211 17 L HN 0.570 nan 8.230 nan 0.000 0.422 18 H N 1.915 121.014 119.070 0.047 0.000 2.534 18 H HA 0.312 4.867 4.556 -0.002 0.000 0.364 18 H C 0.222 175.562 175.328 0.019 0.000 1.328 18 H CA -0.566 55.502 56.048 0.033 0.000 1.415 18 H CB 1.249 31.031 29.762 0.034 0.000 1.573 18 H HN 0.636 nan 8.280 nan 0.000 0.601 19 A N 0.743 123.657 122.820 0.157 0.000 2.511 19 A HA 0.217 4.536 4.320 -0.002 0.000 0.242 19 A C 1.142 178.769 177.584 0.071 0.000 1.069 19 A CA 0.857 52.939 52.037 0.075 0.000 0.763 19 A CB -0.507 18.527 19.000 0.056 0.000 1.001 19 A HN 1.067 nan 8.150 nan 0.000 0.498 20 T N -1.035 113.545 114.554 0.044 0.000 6.445 20 T HA -0.186 4.163 4.350 -0.002 0.000 0.280 20 T C 0.006 174.735 174.700 0.049 0.000 2.174 20 T CA 1.370 63.492 62.100 0.037 0.000 3.648 20 T CB -2.339 66.547 68.868 0.031 0.000 1.091 20 T HN 0.875 nan 8.240 nan 0.000 1.002 21 E N 1.502 121.743 120.200 0.068 0.000 2.318 21 E HA 0.645 4.994 4.350 -0.002 0.000 0.265 21 E C 0.157 176.797 176.600 0.067 0.000 1.069 21 E CA -0.072 56.376 56.400 0.080 0.000 0.893 21 E CB 1.377 31.146 29.700 0.114 0.000 1.076 21 E HN 0.725 nan 8.360 nan 0.000 0.414 22 S N 0.573 116.326 115.700 0.088 0.000 2.588 22 S HA 0.481 4.950 4.470 -0.002 0.000 0.269 22 S C -0.867 173.819 174.600 0.143 0.000 1.157 22 S CA -0.999 57.267 58.200 0.110 0.000 0.824 22 S CB 0.631 63.897 63.200 0.110 0.000 1.126 22 S HN 0.321 nan 8.310 nan 0.000 0.464 23 L N 1.038 122.380 121.223 0.198 0.000 2.379 23 L HA 0.760 5.098 4.340 -0.002 0.000 0.269 23 L C 0.170 177.146 176.870 0.176 0.000 1.084 23 L CA -0.401 54.545 54.840 0.176 0.000 0.802 23 L CB 1.259 43.430 42.059 0.186 0.000 1.175 23 L HN 0.911 nan 8.230 nan 0.000 0.448 24 E N 2.675 122.957 120.200 0.137 0.000 2.352 24 E HA 0.638 4.987 4.350 -0.002 0.000 0.280 24 E C -1.620 175.048 176.600 0.114 0.000 0.930 24 E CA -0.568 55.916 56.400 0.139 0.000 0.765 24 E CB 2.655 32.421 29.700 0.110 0.000 1.219 24 E HN 0.580 nan 8.360 nan 0.000 0.434 25 I N -0.167 120.479 120.570 0.127 0.000 3.195 25 I HA 0.577 4.745 4.170 -0.002 0.000 0.313 25 I C -1.809 174.324 176.117 0.026 0.000 1.237 25 I CA -1.275 60.077 61.300 0.086 0.000 0.963 25 I CB 1.510 39.578 38.000 0.113 0.000 1.278 25 I HN 0.335 nan 8.210 nan 0.000 0.460 26 L N 2.887 124.115 121.223 0.007 0.000 2.334 26 L HA 0.605 4.944 4.340 -0.002 0.000 0.276 26 L C -1.063 175.803 176.870 -0.006 0.000 1.014 26 L CA -0.261 54.551 54.840 -0.048 0.000 0.815 26 L CB 1.575 43.618 42.059 -0.027 0.000 1.268 26 L HN 0.571 nan 8.230 nan 0.000 0.428 27 F N 2.410 122.207 119.950 -0.255 0.000 2.671 27 F HA 0.633 5.159 4.527 -0.002 0.000 0.332 27 F C 0.629 176.399 175.800 -0.049 0.000 1.189 27 F CA 0.310 58.219 58.000 -0.153 0.000 0.988 27 F CB 1.045 39.923 39.000 -0.203 0.000 1.258 27 F HN 0.689 nan 8.300 nan 0.000 0.471 28 G N 3.987 112.496 108.800 -0.486 0.000 2.556 28 G HA2 -0.362 3.597 3.960 -0.002 0.000 0.283 28 G HA3 -0.362 3.597 3.960 -0.002 0.000 0.283 28 G C 0.735 175.571 174.900 -0.107 0.000 1.177 28 G CA 0.424 45.343 45.100 -0.301 0.000 0.978 28 G HN 1.395 nan 8.290 nan 0.000 0.554 29 T N -2.033 112.503 114.554 -0.031 0.000 3.188 29 T HA 0.389 4.737 4.350 -0.002 0.000 0.250 29 T C 0.566 175.118 174.700 -0.247 0.000 1.077 29 T CA 0.879 62.897 62.100 -0.137 0.000 0.967 29 T CB -0.214 68.543 68.868 -0.184 0.000 1.006 29 T HN 0.731 nan 8.240 nan 0.000 0.552 30 H N 0.464 119.498 119.070 -0.059 0.000 2.489 30 H HA 0.527 5.082 4.556 -0.002 0.000 0.343 30 H C -0.890 174.312 175.328 -0.211 0.000 1.086 30 H CA -0.698 55.300 56.048 -0.083 0.000 1.198 30 H CB 2.245 31.963 29.762 -0.073 0.000 1.490 30 H HN 0.060 nan 8.280 nan 0.000 0.504 31 V N 4.657 124.573 119.914 0.004 0.000 2.394 31 V HA 0.122 4.241 4.120 -0.002 0.000 0.282 31 V C -0.662 175.518 176.094 0.143 0.000 1.031 31 V CA -0.699 61.601 62.300 0.000 0.000 0.881 31 V CB 0.532 32.381 31.823 0.044 0.000 0.982 31 V HN 0.523 nan 8.190 nan 0.000 0.451 32 Y N 4.180 124.577 120.300 0.162 0.000 2.341 32 Y HA 0.683 5.232 4.550 -0.002 0.000 0.337 32 Y C 0.504 176.500 175.900 0.161 0.000 1.014 32 Y CA -1.388 56.806 58.100 0.156 0.000 1.111 32 Y CB 1.428 39.948 38.460 0.099 0.000 1.194 32 Y HN 0.488 nan 8.280 nan 0.000 0.462 33 R N 2.730 123.456 120.500 0.377 0.000 2.575 33 R HA 0.422 4.761 4.340 -0.002 0.000 0.293 33 R C -1.870 174.671 176.300 0.401 0.000 0.983 33 R CA -0.843 55.445 56.100 0.313 0.000 0.887 33 R CB 2.127 32.569 30.300 0.238 0.000 1.184 33 R HN 0.492 nan 8.270 nan 0.000 0.445 34 F N 5.103 125.144 119.950 0.151 0.000 2.366 34 F HA 0.494 5.020 4.527 -0.002 0.000 0.366 34 F C -0.918 174.953 175.800 0.119 0.000 1.096 34 F CA -1.182 56.891 58.000 0.122 0.000 1.060 34 F CB 0.558 39.591 39.000 0.054 0.000 1.282 34 F HN 0.407 nan 8.300 nan 0.000 0.450 35 I N 7.096 127.627 120.570 -0.064 0.000 2.498 35 I HA 0.410 4.579 4.170 -0.002 0.000 0.290 35 I C -1.066 174.965 176.117 -0.142 0.000 1.032 35 I CA -1.172 60.105 61.300 -0.039 0.000 1.073 35 I CB 1.647 39.699 38.000 0.085 0.000 1.251 35 I HN 0.594 nan 8.210 nan 0.000 0.426 36 M N 7.546 127.075 119.600 -0.117 0.000 2.264 36 M HA 0.282 4.761 4.480 -0.002 0.000 0.340 36 M C -0.555 175.720 176.300 -0.042 0.000 1.420 36 M CA 0.452 55.689 55.300 -0.105 0.000 1.254 36 M CB 0.147 32.700 32.600 -0.077 0.000 1.575 36 M HN 0.530 nan 8.290 nan 0.000 0.452 37 Q N 1.702 121.478 119.800 -0.040 0.000 2.317 37 Q HA 0.216 4.555 4.340 -0.002 0.000 0.229 37 Q C 1.260 177.256 176.000 -0.007 0.000 0.984 37 Q CA 0.291 56.090 55.803 -0.007 0.000 0.911 37 Q CB 0.954 29.696 28.738 0.006 0.000 1.217 37 Q HN 0.844 nan 8.270 nan 0.000 0.501 38 T N -2.330 112.226 114.554 0.003 0.000 2.881 38 T HA -0.172 4.176 4.350 -0.002 0.000 0.270 38 T C 0.973 175.673 174.700 -0.001 0.000 1.068 38 T CA 1.517 63.620 62.100 0.005 0.000 1.131 38 T CB -0.189 68.683 68.868 0.006 0.000 0.871 38 T HN 0.733 nan 8.240 nan 0.000 0.479 39 D N -0.323 120.073 120.400 -0.007 0.000 2.324 39 D HA 0.088 4.727 4.640 -0.002 0.000 0.235 39 D C 1.101 177.387 176.300 -0.024 0.000 1.095 39 D CA -0.196 53.796 54.000 -0.013 0.000 0.871 39 D CB -1.007 39.785 40.800 -0.013 0.000 0.906 39 D HN 0.505 nan 8.370 nan 0.000 0.522 40 c N -0.696 117.887 118.600 -0.028 0.000 4.741 40 c HA -0.211 4.358 4.570 -0.002 0.000 0.252 40 c C 0.130 174.172 174.090 -0.080 0.000 1.314 40 c CA 0.296 56.601 56.329 -0.040 0.000 1.567 40 c CB -2.770 39.727 42.510 -0.022 0.000 1.662 40 c HN 0.608 nan 8.230 nan 0.000 0.684 41 N N 0.686 119.327 118.700 -0.097 0.000 2.438 41 N HA 0.601 5.340 4.740 -0.002 0.000 0.282 41 N C -0.782 174.612 175.510 -0.193 0.000 1.037 41 N CA -0.234 52.719 53.050 -0.162 0.000 0.942 41 N CB 1.074 39.478 38.487 -0.139 0.000 1.136 41 N HN 0.488 nan 8.380 nan 0.000 0.481 42 L N 4.658 125.704 121.223 -0.296 0.000 2.272 42 L HA 0.577 4.916 4.340 -0.002 0.000 0.289 42 L C -1.200 175.470 176.870 -0.333 0.000 1.032 42 L CA -0.429 54.200 54.840 -0.350 0.000 0.810 42 L CB 0.990 42.804 42.059 -0.408 0.000 1.205 42 L HN 0.260 nan 8.230 nan 0.000 0.422 43 V N 5.516 125.275 119.914 -0.258 0.000 2.876 43 V HA 0.502 4.620 4.120 -0.002 0.000 0.312 43 V C -0.827 175.288 176.094 0.034 0.000 1.085 43 V CA -0.784 61.419 62.300 -0.161 0.000 0.945 43 V CB 1.984 33.645 31.823 -0.269 0.000 1.017 43 V HN 0.689 nan 8.190 nan 0.000 0.428 44 L N 4.057 125.384 121.223 0.174 0.000 2.287 44 L HA 0.649 4.988 4.340 -0.002 0.000 0.287 44 L C -1.391 175.495 176.870 0.026 0.000 1.022 44 L CA 0.075 55.091 54.840 0.293 0.000 0.814 44 L CB 0.944 43.202 42.059 0.332 0.000 1.217 44 L HN 0.562 nan 8.230 nan 0.000 0.420 45 Y N 2.698 123.108 120.300 0.184 0.000 2.409 45 Y HA 0.454 5.003 4.550 -0.002 0.000 0.339 45 Y C -0.333 175.693 175.900 0.210 0.000 1.033 45 Y CA -0.551 57.642 58.100 0.156 0.000 1.094 45 Y CB 1.728 40.268 38.460 0.134 0.000 1.210 45 Y HN 0.555 nan 8.280 nan 0.000 0.456 46 D N 3.915 124.534 120.400 0.365 0.000 2.441 46 D HA 0.224 4.863 4.640 -0.002 0.000 0.231 46 D C 0.051 176.580 176.300 0.382 0.000 1.073 46 D CA -0.008 54.261 54.000 0.449 0.000 0.850 46 D CB 0.218 41.228 40.800 0.350 0.000 1.062 46 D HN 0.667 nan 8.370 nan 0.000 0.524 47 N N 3.172 122.064 118.700 0.320 0.000 1.156 47 N HA -0.304 4.435 4.740 -0.002 0.000 0.125 47 N C 0.512 176.130 175.510 0.180 0.000 0.726 47 N CA 1.748 54.904 53.050 0.177 0.000 0.887 47 N CB -1.039 37.515 38.487 0.111 0.000 1.163 47 N HN 0.798 nan 8.380 nan 0.000 0.564 48 N N 1.149 119.933 118.700 0.139 0.000 2.295 48 N HA 0.058 4.797 4.740 -0.002 0.000 0.221 48 N C -0.865 174.811 175.510 0.277 0.000 1.129 48 N CA -0.157 52.977 53.050 0.141 0.000 0.836 48 N CB -0.123 38.398 38.487 0.057 0.000 1.040 48 N HN 0.282 nan 8.380 nan 0.000 0.494 49 N N 2.601 121.484 118.700 0.306 0.000 2.425 49 N HA 0.273 5.012 4.740 -0.002 0.000 0.268 49 N C -2.664 172.968 175.510 0.203 0.000 0.991 49 N CA -1.418 51.769 53.050 0.228 0.000 0.931 49 N CB 1.621 40.204 38.487 0.160 0.000 1.130 49 N HN 0.189 nan 8.380 nan 0.000 0.493 50 P HA 0.165 nan 4.420 nan 0.000 0.271 50 P C 0.354 177.578 177.300 -0.126 0.000 1.226 50 P CA -0.221 62.695 63.100 -0.307 0.000 0.765 50 P CB 1.139 32.619 31.700 -0.368 0.000 0.835 51 I N 0.978 121.501 120.570 -0.077 0.000 3.790 51 I HA 0.248 4.417 4.170 -0.002 0.000 0.305 51 I C 0.460 176.644 176.117 0.112 0.000 1.253 51 I CA 0.546 61.855 61.300 0.017 0.000 1.355 51 I CB -0.453 37.561 38.000 0.024 0.000 1.137 51 I HN 0.446 nan 8.210 nan 0.000 0.435 52 W N 0.861 122.075 121.300 -0.144 0.000 3.419 52 W HA 0.611 5.270 4.660 -0.001 0.000 0.298 52 W C -1.832 174.594 176.519 -0.155 0.000 1.260 52 W CA -0.523 56.754 57.345 -0.113 0.000 1.199 52 W CB 1.132 30.551 29.460 -0.068 0.000 1.349 52 W HN -0.088 nan 8.180 nan 0.000 0.557 53 A N 1.602 123.832 122.820 -0.982 0.000 2.609 53 A HA 0.552 4.870 4.320 -0.002 0.000 0.291 53 A C 0.377 177.047 177.584 -1.523 0.000 1.096 53 A CA -0.013 51.434 52.037 -0.983 0.000 0.684 53 A CB 1.210 19.885 19.000 -0.542 0.000 1.282 53 A HN 0.998 nan 8.150 nan 0.000 0.412 54 T N -1.730 112.088 114.554 -1.226 0.000 3.085 54 T HA 0.066 4.415 4.350 -0.002 0.000 0.263 54 T C 0.541 174.868 174.700 -0.622 0.000 1.127 54 T CA 1.059 62.423 62.100 -1.226 0.000 1.103 54 T CB -0.825 67.227 68.868 -1.361 0.000 0.921 54 T HN 0.963 nan 8.240 nan 0.000 0.510 55 N N 0.858 119.270 118.700 -0.480 0.000 2.754 55 N HA -0.155 4.584 4.740 -0.002 0.000 0.248 55 N C 0.260 175.668 175.510 -0.170 0.000 1.093 55 N CA 0.721 53.612 53.050 -0.265 0.000 0.699 55 N CB -1.532 36.827 38.487 -0.214 0.000 1.016 55 N HN 0.747 nan 8.380 nan 0.000 0.552 56 T N -3.432 111.014 114.554 -0.180 0.000 3.176 56 T HA 0.317 4.666 4.350 -0.002 0.000 0.263 56 T C 1.055 175.708 174.700 -0.079 0.000 1.021 56 T CA 0.009 62.052 62.100 -0.095 0.000 0.905 56 T CB 0.500 69.323 68.868 -0.075 0.000 1.057 56 T HN 0.372 nan 8.240 nan 0.000 0.558 57 G N 0.172 108.919 108.800 -0.089 0.000 2.353 57 G HA2 0.399 4.358 3.960 -0.002 0.000 0.239 57 G HA3 0.399 4.358 3.960 -0.002 0.000 0.239 57 G C 1.202 176.079 174.900 -0.038 0.000 1.295 57 G CA 0.015 45.078 45.100 -0.062 0.000 0.884 57 G HN 1.156 nan 8.290 nan 0.000 0.537 58 G N 1.078 109.862 108.800 -0.027 0.000 2.179 58 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.260 58 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.260 58 G C 1.186 176.080 174.900 -0.011 0.000 0.977 58 G CA 0.545 45.635 45.100 -0.016 0.000 0.641 58 G HN 0.725 nan 8.290 nan 0.000 0.533 59 L N 0.279 121.495 121.223 -0.011 0.000 2.492 59 L HA 0.459 4.798 4.340 -0.002 0.000 0.223 59 L C 1.496 178.368 176.870 0.004 0.000 1.132 59 L CA 0.901 55.741 54.840 -0.001 0.000 0.850 59 L CB -0.130 41.933 42.059 0.006 0.000 0.966 59 L HN 0.626 nan 8.230 nan 0.000 0.454 60 G N -0.967 107.835 108.800 0.002 0.000 2.495 60 G HA2 0.293 4.252 3.960 -0.002 0.000 0.294 60 G HA3 0.293 4.252 3.960 -0.002 0.000 0.294 60 G C -1.821 173.083 174.900 0.007 0.000 1.397 60 G CA -0.710 44.395 45.100 0.008 0.000 0.790 60 G HN 0.032 nan 8.290 nan 0.000 0.486 61 N N -1.118 117.588 118.700 0.011 0.000 2.328 61 N HA 0.542 5.281 4.740 -0.002 0.000 0.299 61 N C 0.550 176.073 175.510 0.020 0.000 1.179 61 N CA 0.083 53.140 53.050 0.012 0.000 0.793 61 N CB 2.059 40.553 38.487 0.011 0.000 1.366 61 N HN 1.576 nan 8.380 nan 0.000 0.493 62 G N 0.179 108.993 108.800 0.024 0.000 2.323 62 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.292 62 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.292 62 G C -0.123 174.808 174.900 0.051 0.000 1.040 62 G CA -0.164 44.959 45.100 0.039 0.000 0.942 62 G HN 0.565 nan 8.290 nan 0.000 0.506 63 c N -0.071 118.552 118.600 0.038 0.000 2.443 63 c HA 0.895 5.464 4.570 -0.002 0.000 0.369 63 c C 0.914 175.028 174.090 0.040 0.000 1.241 63 c CA -0.451 55.899 56.329 0.034 0.000 2.413 63 c CB 0.951 43.468 42.510 0.013 0.000 2.451 63 c HN 0.908 nan 8.230 nan 0.000 0.595 64 R N 0.943 121.460 120.500 0.029 0.000 2.808 64 R HA 0.822 5.160 4.340 -0.002 0.000 0.272 64 R C -1.444 174.851 176.300 -0.009 0.000 0.995 64 R CA -0.513 55.581 56.100 -0.010 0.000 0.917 64 R CB 1.549 31.835 30.300 -0.025 0.000 1.217 64 R HN 0.692 nan 8.270 nan 0.000 0.471 65 A N 1.659 124.459 122.820 -0.033 0.000 2.330 65 A HA 0.701 5.020 4.320 -0.002 0.000 0.327 65 A C -0.907 176.692 177.584 0.024 0.000 1.155 65 A CA -0.778 51.270 52.037 0.018 0.000 0.803 65 A CB 1.816 20.826 19.000 0.016 0.000 1.208 65 A HN 0.404 nan 8.150 nan 0.000 0.477 66 V N 2.285 122.238 119.914 0.065 0.000 2.841 66 V HA 0.460 4.579 4.120 -0.002 0.000 0.310 66 V C -1.168 174.976 176.094 0.082 0.000 1.090 66 V CA -0.559 61.775 62.300 0.057 0.000 0.930 66 V CB 1.926 33.775 31.823 0.043 0.000 1.014 66 V HN 0.852 nan 8.190 nan 0.000 0.425 67 L N 4.182 125.455 121.223 0.083 0.000 2.280 67 L HA 0.522 4.861 4.340 -0.002 0.000 0.287 67 L C 0.208 177.108 176.870 0.050 0.000 1.023 67 L CA 0.447 55.331 54.840 0.073 0.000 0.819 67 L CB 1.248 43.364 42.059 0.095 0.000 1.212 67 L HN 0.715 nan 8.230 nan 0.000 0.420 68 Q N 5.637 125.440 119.800 0.005 0.000 2.396 68 Q HA 0.241 4.580 4.340 -0.002 0.000 0.221 68 Q C -1.662 174.325 176.000 -0.021 0.000 1.025 68 Q CA -1.439 54.358 55.803 -0.009 0.000 0.946 68 Q CB 0.420 29.134 28.738 -0.040 0.000 1.224 68 Q HN 0.476 nan 8.270 nan 0.000 0.539 69 P HA -0.077 nan 4.420 nan 0.000 0.237 69 P C -0.296 177.021 177.300 0.028 0.000 1.178 69 P CA 0.915 64.039 63.100 0.039 0.000 0.766 69 P CB 0.128 31.827 31.700 -0.002 0.000 0.876 70 D N -1.915 118.413 120.400 -0.121 0.000 2.388 70 D HA 0.203 4.842 4.640 -0.002 0.000 0.221 70 D C 1.302 177.187 176.300 -0.692 0.000 1.133 70 D CA -0.203 53.661 54.000 -0.226 0.000 0.831 70 D CB -0.730 39.998 40.800 -0.120 0.000 0.962 70 D HN 0.131 nan 8.370 nan 0.000 0.502 71 G N -0.530 107.735 108.800 -0.891 0.000 2.175 71 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.244 71 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.244 71 G C 0.062 174.707 174.900 -0.426 0.000 0.982 71 G CA 0.133 44.564 45.100 -1.115 0.000 0.641 71 G HN 0.370 nan 8.290 nan 0.000 0.527 72 V N 1.604 121.360 119.914 -0.264 0.000 2.461 72 V HA 0.618 4.736 4.120 -0.002 0.000 0.275 72 V C 0.582 176.646 176.094 -0.050 0.000 1.047 72 V CA -0.577 61.636 62.300 -0.145 0.000 0.955 72 V CB 1.534 33.277 31.823 -0.134 0.000 0.988 72 V HN 0.447 nan 8.190 nan 0.000 0.471 73 L N 7.987 129.233 121.223 0.038 0.000 2.292 73 L HA 0.689 5.028 4.340 -0.002 0.000 0.284 73 L C -0.165 176.849 176.870 0.241 0.000 1.065 73 L CA 0.304 55.249 54.840 0.175 0.000 0.806 73 L CB 1.427 43.684 42.059 0.330 0.000 1.175 73 L HN 0.572 nan 8.230 nan 0.000 0.431 74 V N 3.077 123.120 119.914 0.216 0.000 2.914 74 V HA 0.774 4.893 4.120 -0.002 0.000 0.314 74 V C -0.692 175.554 176.094 0.253 0.000 1.084 74 V CA -0.821 61.618 62.300 0.232 0.000 0.963 74 V CB 1.787 33.670 31.823 0.100 0.000 1.025 74 V HN 0.477 nan 8.190 nan 0.000 0.432 75 V N 3.888 123.969 119.914 0.279 0.000 2.459 75 V HA 0.620 4.739 4.120 -0.002 0.000 0.295 75 V C -0.263 175.900 176.094 0.115 0.000 1.029 75 V CA -0.318 62.078 62.300 0.160 0.000 0.874 75 V CB 1.500 33.399 31.823 0.127 0.000 0.985 75 V HN 0.810 nan 8.190 nan 0.000 0.438 76 I N 3.366 123.980 120.570 0.073 0.000 2.582 76 I HA 0.437 4.606 4.170 -0.002 0.000 0.292 76 I C 0.434 176.579 176.117 0.047 0.000 1.066 76 I CA -0.475 60.860 61.300 0.058 0.000 1.053 76 I CB 2.791 40.821 38.000 0.051 0.000 1.241 76 I HN 0.739 nan 8.210 nan 0.000 0.421 77 T N 0.315 114.894 114.554 0.041 0.000 2.788 77 T HA 0.146 4.495 4.350 -0.002 0.000 0.280 77 T C 0.978 175.701 174.700 0.038 0.000 0.984 77 T CA -0.464 61.657 62.100 0.035 0.000 0.972 77 T CB 0.675 69.560 68.868 0.028 0.000 1.039 77 T HN 0.817 nan 8.240 nan 0.000 0.530 78 N N -0.292 118.429 118.700 0.035 0.000 2.550 78 N HA -0.088 4.651 4.740 -0.002 0.000 0.186 78 N C 0.866 176.394 175.510 0.030 0.000 1.110 78 N CA 0.054 53.127 53.050 0.037 0.000 0.912 78 N CB -0.038 38.469 38.487 0.034 0.000 0.968 78 N HN 0.614 nan 8.380 nan 0.000 0.448 79 E N 0.728 120.944 120.200 0.025 0.000 2.465 79 E HA 0.029 4.378 4.350 -0.002 0.000 0.191 79 E C -0.334 176.280 176.600 0.023 0.000 1.053 79 E CA -0.173 56.240 56.400 0.022 0.000 0.869 79 E CB -0.229 29.482 29.700 0.017 0.000 0.977 79 E HN 0.418 nan 8.360 nan 0.000 0.483 80 N N 0.464 119.181 118.700 0.028 0.000 2.776 80 N HA -0.136 4.603 4.740 -0.002 0.000 0.249 80 N C -0.811 174.714 175.510 0.025 0.000 1.111 80 N CA 0.172 53.239 53.050 0.028 0.000 0.711 80 N CB -0.855 37.647 38.487 0.025 0.000 1.065 80 N HN -0.063 nan 8.380 nan 0.000 0.556 81 V N 1.422 121.351 119.914 0.026 0.000 2.394 81 V HA 0.200 4.319 4.120 -0.002 0.000 0.282 81 V C 0.823 176.938 176.094 0.035 0.000 1.031 81 V CA -0.205 62.110 62.300 0.025 0.000 0.881 81 V CB 1.737 33.574 31.823 0.023 0.000 0.982 81 V HN 0.056 nan 8.190 nan 0.000 0.451 82 T N 4.611 119.185 114.554 0.032 0.000 2.779 82 T HA 0.196 4.545 4.350 -0.002 0.000 0.296 82 T C 0.965 175.699 174.700 0.056 0.000 0.938 82 T CA -0.070 62.057 62.100 0.046 0.000 1.119 82 T CB 1.019 69.904 68.868 0.029 0.000 0.891 82 T HN 0.725 nan 8.240 nan 0.000 0.526 83 V N 0.442 120.412 119.914 0.094 0.000 3.605 83 V HA 0.538 4.657 4.120 -0.002 0.000 0.284 83 V C -0.158 176.064 176.094 0.213 0.000 1.386 83 V CA -0.554 61.813 62.300 0.112 0.000 1.053 83 V CB -0.557 31.317 31.823 0.087 0.000 0.857 83 V HN 0.826 nan 8.190 nan 0.000 0.436 84 W N 1.666 122.962 121.300 -0.007 0.000 3.571 84 W HA 0.602 5.261 4.660 -0.002 0.000 0.294 84 W C -1.800 174.728 176.519 0.015 0.000 1.257 84 W CA -0.448 56.897 57.345 -0.001 0.000 1.206 84 W CB 1.443 30.900 29.460 -0.006 0.000 1.325 84 W HN 0.251 nan 8.180 nan 0.000 0.546 85 Q N 2.908 122.277 119.800 -0.718 0.000 2.389 85 Q HA 0.617 4.955 4.340 -0.002 0.000 0.277 85 Q C -0.552 174.587 176.000 -1.436 0.000 1.082 85 Q CA -0.906 54.471 55.803 -0.710 0.000 0.810 85 Q CB 2.090 30.616 28.738 -0.353 0.000 1.374 85 Q HN 0.493 nan 8.270 nan 0.000 0.422 86 S N 1.032 116.180 115.700 -0.919 0.000 2.585 86 S HA 0.284 4.753 4.470 -0.002 0.000 0.273 86 S C -1.705 172.682 174.600 -0.356 0.000 1.339 86 S CA -0.724 57.145 58.200 -0.552 0.000 1.028 86 S CB 0.502 63.665 63.200 -0.062 0.000 0.906 86 S HN 0.690 nan 8.310 nan 0.000 0.528 87 P HA 0.206 nan 4.420 nan 0.000 0.257 87 P C 0.068 177.294 177.300 -0.123 0.000 1.241 87 P CA 0.157 63.151 63.100 -0.176 0.000 0.816 87 P CB 0.147 31.778 31.700 -0.114 0.000 1.150 88 V N -0.196 119.652 119.914 -0.110 0.000 2.604 88 V HA 0.808 4.927 4.120 -0.002 0.000 0.305 88 V C -1.193 174.836 176.094 -0.108 0.000 1.043 88 V CA -1.081 61.166 62.300 -0.088 0.000 0.888 88 V CB 1.723 33.508 31.823 -0.064 0.000 0.995 88 V HN 0.114 nan 8.190 nan 0.000 0.429 89 A N 4.450 127.213 122.820 -0.096 0.000 2.340 89 A HA 0.989 5.308 4.320 -0.002 0.000 0.331 89 A C 0.218 177.755 177.584 -0.078 0.000 1.140 89 A CA -0.009 51.958 52.037 -0.117 0.000 0.801 89 A CB 1.616 20.557 19.000 -0.099 0.000 1.234 89 A HN 1.568 nan 8.150 nan 0.000 0.469 90 G N 0.077 108.823 108.800 -0.089 0.000 2.887 90 G HA2 0.564 4.523 3.960 -0.002 0.000 0.277 90 G HA3 0.564 4.523 3.960 -0.002 0.000 0.277 90 G C -0.265 174.688 174.900 0.088 0.000 1.346 90 G CA -0.762 44.368 45.100 0.050 0.000 1.058 90 G HN 0.990 nan 8.290 nan 0.000 0.535 91 K N -0.767 119.732 120.400 0.164 0.000 2.258 91 K HA 0.564 4.882 4.320 -0.002 0.000 0.264 91 K C 0.179 176.897 176.600 0.196 0.000 1.007 91 K CA -0.116 56.250 56.287 0.131 0.000 0.941 91 K CB 0.978 33.540 32.500 0.102 0.000 0.966 91 K HN 0.472 nan 8.250 nan 0.000 0.480 92 A N 1.842 124.729 122.820 0.112 0.000 2.477 92 A HA 0.479 4.798 4.320 -0.002 0.000 0.246 92 A C 0.588 178.241 177.584 0.116 0.000 1.078 92 A CA 0.625 52.730 52.037 0.112 0.000 0.770 92 A CB -0.079 18.944 19.000 0.039 0.000 1.011 92 A HN 1.016 nan 8.150 nan 0.000 0.494 93 G N 0.932 109.804 108.800 0.119 0.000 2.725 93 G HA2 0.466 4.425 3.960 -0.002 0.000 0.098 93 G HA3 0.466 4.425 3.960 -0.002 0.000 0.098 93 G C -1.201 173.548 174.900 -0.252 0.000 1.188 93 G CA -0.473 44.608 45.100 -0.030 0.000 1.237 93 G HN 0.899 nan 8.290 nan 0.000 0.596 94 H N -1.022 118.030 119.070 -0.030 0.000 2.679 94 H HA 0.752 5.307 4.556 -0.002 0.000 0.360 94 H C -1.582 173.651 175.328 -0.160 0.000 1.105 94 H CA -0.282 55.789 56.048 0.039 0.000 1.196 94 H CB 2.090 31.859 29.762 0.011 0.000 1.636 94 H HN 0.456 nan 8.280 nan 0.000 0.531 95 Y N 0.395 120.811 120.300 0.193 0.000 2.609 95 Y HA 0.545 5.094 4.550 -0.002 0.000 0.342 95 Y C -0.616 175.364 175.900 0.132 0.000 1.058 95 Y CA -1.050 57.133 58.100 0.139 0.000 1.055 95 Y CB 1.989 40.498 38.460 0.082 0.000 1.292 95 Y HN 0.485 nan 8.280 nan 0.000 0.476 96 V N 0.413 120.467 119.914 0.232 0.000 2.876 96 V HA 0.718 4.837 4.120 -0.002 0.000 0.312 96 V C -1.459 174.683 176.094 0.079 0.000 1.085 96 V CA -1.114 61.226 62.300 0.067 0.000 0.945 96 V CB 1.923 33.690 31.823 -0.094 0.000 1.017 96 V HN 0.727 nan 8.190 nan 0.000 0.428 97 L N 3.532 124.743 121.223 -0.021 0.000 2.317 97 L HA 0.891 5.229 4.340 -0.002 0.000 0.281 97 L C -1.050 175.770 176.870 -0.082 0.000 1.024 97 L CA -0.459 54.358 54.840 -0.039 0.000 0.810 97 L CB 1.760 43.798 42.059 -0.034 0.000 1.240 97 L HN 0.683 nan 8.230 nan 0.000 0.427 98 V N 5.381 125.256 119.914 -0.064 0.000 2.588 98 V HA 0.363 4.482 4.120 -0.002 0.000 0.304 98 V C -0.511 175.501 176.094 -0.136 0.000 1.042 98 V CA -0.662 61.599 62.300 -0.065 0.000 0.877 98 V CB 1.768 33.618 31.823 0.046 0.000 0.996 98 V HN 0.640 nan 8.190 nan 0.000 0.425 99 L N 5.223 126.366 121.223 -0.134 0.000 2.265 99 L HA 0.523 4.862 4.340 -0.002 0.000 0.288 99 L C -0.038 176.802 176.870 -0.050 0.000 1.058 99 L CA 0.598 55.349 54.840 -0.148 0.000 0.809 99 L CB 0.853 42.862 42.059 -0.082 0.000 1.179 99 L HN 0.740 nan 8.230 nan 0.000 0.429 100 Q N 5.673 125.432 119.800 -0.067 0.000 2.248 100 Q HA 0.405 4.744 4.340 -0.002 0.000 0.263 100 Q C -1.842 174.166 176.000 0.014 0.000 1.007 100 Q CA -1.763 54.027 55.803 -0.022 0.000 0.877 100 Q CB 1.474 30.184 28.738 -0.046 0.000 1.315 100 Q HN 0.457 nan 8.270 nan 0.000 0.454 101 P HA -0.180 nan 4.420 nan 0.000 0.219 101 P C 0.301 177.492 177.300 -0.182 0.000 1.146 101 P CA 1.301 64.420 63.100 0.032 0.000 0.808 101 P CB 0.149 31.891 31.700 0.070 0.000 0.779 102 D N -1.641 118.645 120.400 -0.191 0.000 2.349 102 D HA -0.056 4.583 4.640 -0.002 0.000 0.224 102 D C 0.961 177.074 176.300 -0.311 0.000 1.029 102 D CA 0.004 53.835 54.000 -0.282 0.000 0.879 102 D CB -0.512 40.171 40.800 -0.195 0.000 0.906 102 D HN 0.030 nan 8.370 nan 0.000 0.528 103 R N -1.864 118.439 120.500 -0.327 0.000 3.584 103 R HA -0.169 4.170 4.340 -0.002 0.000 0.488 103 R C -0.505 175.539 176.300 -0.426 0.000 0.869 103 R CA 0.594 56.316 56.100 -0.630 0.000 1.325 103 R CB -1.847 27.928 30.300 -0.874 0.000 2.015 103 R HN 0.208 nan 8.270 nan 0.000 0.489 104 N N 0.273 118.790 118.700 -0.304 0.000 2.530 104 N HA 0.298 5.037 4.740 -0.002 0.000 0.277 104 N C -0.864 174.453 175.510 -0.322 0.000 1.168 104 N CA 0.038 52.912 53.050 -0.293 0.000 0.979 104 N CB 1.369 39.723 38.487 -0.221 0.000 1.141 104 N HN 0.067 nan 8.380 nan 0.000 0.459 105 V N 2.940 122.600 119.914 -0.424 0.000 2.384 105 V HA 0.464 4.583 4.120 -0.002 0.000 0.287 105 V C -0.359 175.483 176.094 -0.421 0.000 1.020 105 V CA -0.631 61.367 62.300 -0.504 0.000 0.850 105 V CB 1.455 32.778 31.823 -0.832 0.000 0.987 105 V HN 0.354 nan 8.190 nan 0.000 0.436 106 V N 6.228 125.947 119.914 -0.325 0.000 2.709 106 V HA 0.538 4.657 4.120 -0.002 0.000 0.308 106 V C -0.397 175.484 176.094 -0.354 0.000 1.062 106 V CA -0.579 61.490 62.300 -0.385 0.000 0.901 106 V CB 2.309 33.825 31.823 -0.511 0.000 1.003 106 V HN 0.669 nan 8.190 nan 0.000 0.425 107 I N 4.112 124.482 120.570 -0.334 0.000 2.336 107 I HA 0.470 4.639 4.170 -0.002 0.000 0.292 107 I C -1.103 174.890 176.117 -0.208 0.000 0.991 107 I CA -0.402 60.808 61.300 -0.150 0.000 1.227 107 I CB 1.150 39.108 38.000 -0.070 0.000 1.366 107 I HN 0.524 nan 8.210 nan 0.000 0.466 108 Y N 3.900 124.249 120.300 0.083 0.000 2.429 108 Y HA 0.815 5.364 4.550 -0.002 0.000 0.342 108 Y C 0.657 176.621 175.900 0.106 0.000 1.004 108 Y CA -0.394 57.752 58.100 0.078 0.000 1.075 108 Y CB 2.242 40.706 38.460 0.007 0.000 1.214 108 Y HN 0.687 nan 8.280 nan 0.000 0.455 109 G N 1.264 110.164 108.800 0.167 0.000 2.327 109 G HA2 0.152 4.111 3.960 -0.002 0.000 0.291 109 G HA3 0.152 4.111 3.960 -0.002 0.000 0.291 109 G C -1.824 172.942 174.900 -0.223 0.000 1.290 109 G CA -1.024 43.890 45.100 -0.310 0.000 0.857 109 G HN 0.460 nan 8.290 nan 0.000 0.520 110 D N -0.021 120.145 120.400 -0.390 0.000 2.393 110 D HA 0.549 5.188 4.640 -0.002 0.000 0.246 110 D C 1.077 177.243 176.300 -0.223 0.000 1.275 110 D CA 0.717 54.375 54.000 -0.569 0.000 0.979 110 D CB 1.003 41.655 40.800 -0.248 0.000 1.101 110 D HN 0.893 nan 8.370 nan 0.000 0.505 111 A N 0.861 123.594 122.820 -0.145 0.000 2.520 111 A HA 0.163 4.482 4.320 -0.002 0.000 0.245 111 A C 0.794 178.376 177.584 -0.003 0.000 1.072 111 A CA -0.129 51.880 52.037 -0.048 0.000 0.761 111 A CB 0.158 19.130 19.000 -0.047 0.000 1.004 111 A HN 0.586 nan 8.150 nan 0.000 0.499 112 L N 1.886 123.138 121.223 0.048 0.000 2.316 112 L HA 0.461 4.800 4.340 -0.002 0.000 0.207 112 L C 0.089 177.079 176.870 0.200 0.000 1.070 112 L CA 0.972 55.872 54.840 0.099 0.000 0.820 112 L CB 0.015 42.134 42.059 0.099 0.000 0.992 112 L HN 0.834 nan 8.230 nan 0.000 0.466 113 W N -0.828 120.450 121.300 -0.036 0.000 3.275 113 W HA 0.585 5.244 4.660 -0.000 0.000 0.306 113 W C -1.796 174.699 176.519 -0.041 0.000 1.259 113 W CA -0.298 57.027 57.345 -0.033 0.000 1.194 113 W CB 0.825 30.268 29.460 -0.028 0.000 1.375 113 W HN 0.016 nan 8.180 nan 0.000 0.564 114 A N 1.483 123.637 122.820 -1.110 0.000 2.587 114 A HA 0.541 4.860 4.320 -0.002 0.000 0.293 114 A C 0.507 177.190 177.584 -1.501 0.000 1.087 114 A CA 0.014 51.396 52.037 -1.092 0.000 0.692 114 A CB 1.202 19.885 19.000 -0.527 0.000 1.291 114 A HN 1.042 nan 8.150 nan 0.000 0.407 115 T N -1.544 112.421 114.554 -0.982 0.000 2.962 115 T HA -0.001 4.348 4.350 -0.002 0.000 0.270 115 T C 0.491 174.969 174.700 -0.371 0.000 1.088 115 T CA 1.432 63.181 62.100 -0.585 0.000 1.127 115 T CB -0.541 68.168 68.868 -0.266 0.000 0.883 115 T HN 0.978 nan 8.240 nan 0.000 0.493 116 Q N 0.991 120.582 119.800 -0.348 0.000 2.464 116 Q HA -0.125 4.214 4.340 -0.002 0.000 0.304 116 Q C -0.094 175.814 176.000 -0.153 0.000 1.401 116 Q CA 0.764 56.430 55.803 -0.228 0.000 0.806 116 Q CB -2.529 26.087 28.738 -0.204 0.000 1.134 116 Q HN 0.853 nan 8.270 nan 0.000 0.411 117 T N -4.376 110.095 114.554 -0.139 0.000 3.296 117 T HA 0.377 4.726 4.350 -0.002 0.000 0.285 117 T C 0.425 175.077 174.700 -0.081 0.000 1.014 117 T CA -0.325 61.719 62.100 -0.093 0.000 0.920 117 T CB 0.494 69.315 68.868 -0.079 0.000 1.143 117 T HN 0.153 nan 8.240 nan 0.000 0.522 118 V N 2.604 122.463 119.914 -0.091 0.000 2.584 118 V HA 0.457 4.576 4.120 -0.002 0.000 0.303 118 V C 0.507 176.568 176.094 -0.056 0.000 1.035 118 V CA 0.458 62.710 62.300 -0.079 0.000 1.172 118 V CB -0.505 31.268 31.823 -0.084 0.000 0.896 118 V HN 0.675 nan 8.190 nan 0.000 0.486 119 R N 0.000 120.472 120.500 -0.047 0.000 2.786 119 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 119 R CA 0.000 56.080 56.100 -0.034 0.000 0.921 119 R CB 0.000 30.282 30.300 -0.030 0.000 0.687 119 R HN 0.000 nan 8.270 nan 0.000 0.535