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 3bjz_1_D DATA FIRST_RESID 2 DATA SEQUENCE DXQHRIRQLF QASIETKQQA LEVLPPYIEQ ASLVXVNALL NEGKILSCGN DATA SEQUENCE GGSAGDAQHF SSELLNRXXX XRPSLPAVAL TTXXXXXXXX XXXXXXNEVF DATA SEQUENCE SKQIRALGQP GDVLLAISTS GNSANVIQAI QAAHDREXLV VALTGRDGGG DATA SEQUENCE XASLLLPEDV EIRVPSKITA RIQEVHLLAI HCLCDLIDRQ LFGS 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.317 176.300 0.028 0.000 2.045 2 D CA 0.000 54.013 54.000 0.022 0.000 0.868 2 D CB 0.000 40.814 40.800 0.023 0.000 0.688 5 H N 0.340 119.404 119.070 -0.011 0.000 2.352 5 H HA -0.121 4.435 4.556 -0.000 0.000 0.299 5 H C 1.806 177.140 175.328 0.010 0.000 1.097 5 H CA 1.993 58.039 56.048 -0.004 0.000 1.311 5 H CB 0.505 30.266 29.762 -0.001 0.000 1.377 5 H HN -0.017 nan 8.280 nan 0.000 0.504 6 R N 1.035 121.506 120.500 -0.048 0.000 2.092 6 R HA -0.038 4.302 4.340 -0.000 0.000 0.231 6 R C 2.542 178.821 176.300 -0.034 0.000 1.119 6 R CA 1.318 57.373 56.100 -0.076 0.000 0.970 6 R CB -0.751 29.552 30.300 0.005 0.000 0.864 6 R HN 0.421 nan 8.270 nan 0.000 0.440 7 I N 0.231 120.803 120.570 0.003 0.000 2.179 7 I HA -0.274 3.896 4.170 -0.000 0.000 0.242 7 I C 2.357 178.518 176.117 0.073 0.000 1.088 7 I CA 1.592 62.927 61.300 0.058 0.000 1.357 7 I CB -0.299 37.706 38.000 0.009 0.000 1.051 7 I HN 0.152 nan 8.210 nan 0.000 0.409 8 R N 0.285 120.758 120.500 -0.045 0.000 2.091 8 R HA -0.249 4.091 4.340 -0.000 0.000 0.238 8 R C 2.319 178.627 176.300 0.014 0.000 1.136 8 R CA 1.613 57.685 56.100 -0.046 0.000 0.959 8 R CB -0.447 29.813 30.300 -0.065 0.000 0.856 8 R HN 0.473 nan 8.270 nan 0.000 0.437 9 Q N 0.397 120.152 119.800 -0.076 0.000 2.096 9 Q HA -0.182 4.158 4.340 -0.000 0.000 0.204 9 Q C 1.833 177.837 176.000 0.006 0.000 0.982 9 Q CA 1.225 56.977 55.803 -0.085 0.000 0.850 9 Q CB 0.107 28.727 28.738 -0.198 0.000 0.901 9 Q HN 0.170 nan 8.270 nan 0.000 0.422 10 L N -0.308 120.949 121.223 0.056 0.000 2.056 10 L HA -0.092 4.248 4.340 -0.000 0.000 0.207 10 L C 2.041 178.957 176.870 0.077 0.000 1.078 10 L CA 1.515 56.391 54.840 0.060 0.000 0.749 10 L CB -1.161 40.944 42.059 0.075 0.000 0.901 10 L HN 0.259 nan 8.230 nan 0.000 0.433 11 F N -0.205 119.725 119.950 -0.033 0.000 2.095 11 F HA -0.233 4.294 4.527 -0.000 0.000 0.298 11 F C 2.710 178.498 175.800 -0.020 0.000 1.104 11 F CA 1.310 59.297 58.000 -0.021 0.000 1.232 11 F CB -0.415 38.575 39.000 -0.016 0.000 0.987 11 F HN 0.161 nan 8.300 nan 0.000 0.475 12 Q N -0.171 119.723 119.800 0.157 0.000 2.119 12 Q HA -0.107 4.233 4.340 -0.000 0.000 0.201 12 Q C 2.499 178.518 176.000 0.032 0.000 0.972 12 Q CA 1.372 57.221 55.803 0.077 0.000 0.847 12 Q CB -0.798 27.968 28.738 0.047 0.000 0.903 12 Q HN 0.413 nan 8.270 nan 0.000 0.433 13 A N 0.040 122.869 122.820 0.015 0.000 1.902 13 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 13 A C 2.385 179.954 177.584 -0.026 0.000 1.181 13 A CA 1.903 53.935 52.037 -0.009 0.000 0.623 13 A CB -0.699 18.291 19.000 -0.017 0.000 0.818 13 A HN 0.355 nan 8.150 nan 0.000 0.443 14 S N -0.366 115.306 115.700 -0.047 0.000 2.353 14 S HA -0.156 4.314 4.470 -0.000 0.000 0.222 14 S C 1.893 176.464 174.600 -0.048 0.000 1.035 14 S CA 1.581 59.733 58.200 -0.080 0.000 1.025 14 S CB -0.522 62.576 63.200 -0.170 0.000 0.902 14 S HN 0.468 nan 8.310 nan 0.000 0.440 15 I N 1.405 121.963 120.570 -0.020 0.000 2.151 15 I HA -0.221 3.949 4.170 -0.000 0.000 0.243 15 I C 2.576 178.696 176.117 0.005 0.000 1.080 15 I CA 1.721 63.025 61.300 0.006 0.000 1.339 15 I CB -0.390 37.632 38.000 0.038 0.000 1.039 15 I HN 0.398 nan 8.210 nan 0.000 0.409 16 E N -0.119 120.083 120.200 0.004 0.000 2.110 16 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 16 E C 2.151 178.750 176.600 -0.003 0.000 0.988 16 E CA 1.793 58.195 56.400 0.004 0.000 0.804 16 E CB -0.091 29.611 29.700 0.003 0.000 0.745 16 E HN 0.484 nan 8.360 nan 0.000 0.458 17 T N 0.915 115.461 114.554 -0.013 0.000 2.777 17 T HA -0.099 4.251 4.350 -0.000 0.000 0.266 17 T C 1.650 176.343 174.700 -0.012 0.000 1.040 17 T CA 0.931 63.020 62.100 -0.019 0.000 1.141 17 T CB -0.051 68.796 68.868 -0.035 0.000 0.868 17 T HN 0.072 nan 8.240 nan 0.000 0.444 18 K N 0.870 121.263 120.400 -0.010 0.000 2.147 18 K HA -0.080 4.240 4.320 -0.000 0.000 0.205 18 K C 2.566 179.172 176.600 0.011 0.000 1.049 18 K CA 1.046 57.333 56.287 0.001 0.000 0.936 18 K CB -0.084 32.417 32.500 0.001 0.000 0.722 18 K HN 0.418 nan 8.250 nan 0.000 0.446 19 Q N 0.619 120.425 119.800 0.010 0.000 2.046 19 Q HA -0.172 4.168 4.340 -0.000 0.000 0.200 19 Q C 2.120 178.129 176.000 0.015 0.000 0.975 19 Q CA 1.405 57.217 55.803 0.015 0.000 0.836 19 Q CB 0.052 28.799 28.738 0.014 0.000 0.896 19 Q HN 0.320 nan 8.270 nan 0.000 0.428 20 Q N -0.062 119.745 119.800 0.010 0.000 2.135 20 Q HA -0.179 4.161 4.340 -0.000 0.000 0.204 20 Q C 2.013 178.023 176.000 0.017 0.000 0.981 20 Q CA 1.452 57.262 55.803 0.011 0.000 0.856 20 Q CB -0.199 28.541 28.738 0.003 0.000 0.902 20 Q HN 0.374 nan 8.270 nan 0.000 0.425 21 A N 0.581 123.410 122.820 0.015 0.000 1.930 21 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 21 A C 1.999 179.606 177.584 0.038 0.000 1.175 21 A CA 0.935 52.986 52.037 0.024 0.000 0.627 21 A CB -0.488 18.523 19.000 0.018 0.000 0.815 21 A HN 0.356 nan 8.150 nan 0.000 0.443 22 L N -0.292 120.951 121.223 0.033 0.000 2.131 22 L HA -0.093 4.247 4.340 -0.000 0.000 0.210 22 L C 1.668 178.562 176.870 0.039 0.000 1.092 22 L CA 2.004 56.866 54.840 0.036 0.000 0.759 22 L CB -0.449 41.628 42.059 0.029 0.000 0.903 22 L HN 0.289 nan 8.230 nan 0.000 0.435 23 E N -0.873 119.349 120.200 0.036 0.000 2.435 23 E HA 0.000 4.350 4.350 -0.000 0.000 0.195 23 E C 1.847 178.478 176.600 0.052 0.000 1.029 23 E CA 1.146 57.568 56.400 0.036 0.000 0.865 23 E CB 0.075 29.792 29.700 0.028 0.000 0.833 23 E HN 0.594 nan 8.360 nan 0.000 0.510 24 V N -3.851 116.105 119.914 0.071 0.000 3.480 24 V HA 0.220 4.340 4.120 -0.000 0.000 0.263 24 V C 1.695 177.910 176.094 0.200 0.000 1.442 24 V CA 0.003 62.372 62.300 0.115 0.000 1.053 24 V CB -0.140 31.735 31.823 0.087 0.000 0.846 24 V HN 0.033 nan 8.190 nan 0.000 0.440 25 L N -0.441 120.877 121.223 0.158 0.000 2.316 25 L HA 0.271 4.611 4.340 -0.000 0.000 0.207 25 L C -0.291 176.697 176.870 0.197 0.000 1.070 25 L CA 0.585 55.551 54.840 0.210 0.000 0.820 25 L CB -1.171 40.957 42.059 0.114 0.000 0.992 25 L HN 0.248 nan 8.230 nan 0.000 0.466 26 P HA -0.187 nan 4.420 nan 0.000 0.217 26 P C -1.419 175.894 177.300 0.022 0.000 1.158 26 P CA 1.875 65.010 63.100 0.060 0.000 0.887 26 P CB -1.191 30.530 31.700 0.035 0.000 0.792 27 P HA -0.182 nan 4.420 nan 0.000 0.217 27 P C 1.197 178.373 177.300 -0.207 0.000 1.150 27 P CA 1.637 64.635 63.100 -0.169 0.000 0.832 27 P CB -0.566 30.954 31.700 -0.299 0.000 0.787 28 Y N -0.060 120.241 120.300 0.001 0.000 2.200 28 Y HA -0.084 4.466 4.550 -0.000 0.000 0.290 28 Y C 2.723 178.621 175.900 -0.004 0.000 1.137 28 Y CA 0.820 58.919 58.100 -0.002 0.000 1.163 28 Y CB -1.397 37.061 38.460 -0.003 0.000 0.988 28 Y HN -0.187 nan 8.280 nan 0.000 0.518 29 I N 0.125 120.788 120.570 0.155 0.000 2.208 29 I HA -0.314 3.856 4.170 -0.000 0.000 0.245 29 I C 2.540 178.688 176.117 0.053 0.000 1.097 29 I CA 1.801 63.154 61.300 0.088 0.000 1.363 29 I CB -0.371 37.675 38.000 0.077 0.000 1.051 29 I HN 0.348 nan 8.210 nan 0.000 0.413 30 E N 0.916 121.133 120.200 0.029 0.000 2.051 30 E HA -0.271 4.079 4.350 -0.000 0.000 0.192 30 E C 2.190 178.792 176.600 0.002 0.000 0.991 30 E CA 1.311 57.715 56.400 0.006 0.000 0.799 30 E CB -0.016 29.674 29.700 -0.017 0.000 0.748 30 E HN 0.515 nan 8.360 nan 0.000 0.449 31 Q N 0.088 119.886 119.800 -0.004 0.000 2.002 31 Q HA -0.212 4.128 4.340 -0.000 0.000 0.204 31 Q C 2.270 178.281 176.000 0.019 0.000 0.988 31 Q CA 1.709 57.512 55.803 0.000 0.000 0.843 31 Q CB -0.288 28.450 28.738 0.001 0.000 0.908 31 Q HN 0.382 nan 8.270 nan 0.000 0.420 32 A N 0.935 123.778 122.820 0.037 0.000 1.903 32 A HA -0.298 4.022 4.320 -0.000 0.000 0.219 32 A C 2.220 179.818 177.584 0.023 0.000 1.191 32 A CA 2.401 54.453 52.037 0.026 0.000 0.638 32 A CB -1.017 17.994 19.000 0.020 0.000 0.823 32 A HN 0.544 nan 8.150 nan 0.000 0.451 33 S N -0.430 115.287 115.700 0.029 0.000 2.402 33 S HA -0.034 4.436 4.470 -0.000 0.000 0.229 33 S C 1.855 176.461 174.600 0.010 0.000 1.021 33 S CA 1.364 59.583 58.200 0.031 0.000 0.974 33 S CB -0.616 62.602 63.200 0.031 0.000 0.800 33 S HN 0.447 nan 8.310 nan 0.000 0.484 34 L N 1.136 122.360 121.223 0.002 0.000 2.109 34 L HA 0.110 4.450 4.340 -0.000 0.000 0.207 34 L C 1.581 178.448 176.870 -0.006 0.000 1.086 34 L CA 0.199 55.033 54.840 -0.009 0.000 0.760 34 L CB -0.620 41.432 42.059 -0.012 0.000 0.910 34 L HN 0.186 nan 8.230 nan 0.000 0.437 38 N N 1.818 120.504 118.700 -0.023 0.000 2.021 38 N HA -0.180 4.559 4.740 -0.000 0.000 0.198 38 N C 1.751 177.254 175.510 -0.012 0.000 1.041 38 N CA 2.493 55.533 53.050 -0.017 0.000 0.862 38 N CB -0.232 38.250 38.487 -0.010 0.000 1.048 38 N HN 0.586 nan 8.380 nan 0.000 0.427 39 A N 0.161 122.978 122.820 -0.005 0.000 1.902 39 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 39 A C 2.286 179.869 177.584 -0.001 0.000 1.181 39 A CA 1.132 53.170 52.037 0.001 0.000 0.623 39 A CB -0.783 18.221 19.000 0.008 0.000 0.818 39 A HN 0.352 nan 8.150 nan 0.000 0.443 40 L N -0.871 120.349 121.223 -0.006 0.000 2.141 40 L HA -0.103 4.237 4.340 -0.000 0.000 0.209 40 L C 2.445 179.304 176.870 -0.018 0.000 1.094 40 L CA 0.665 55.499 54.840 -0.010 0.000 0.763 40 L CB -0.405 41.641 42.059 -0.022 0.000 0.908 40 L HN 0.356 nan 8.230 nan 0.000 0.437 41 L N -0.339 120.868 121.223 -0.027 0.000 2.109 41 L HA -0.122 4.218 4.340 -0.000 0.000 0.207 41 L C 1.204 178.066 176.870 -0.013 0.000 1.086 41 L CA 0.699 55.523 54.840 -0.026 0.000 0.760 41 L CB -0.360 41.678 42.059 -0.035 0.000 0.910 41 L HN 0.311 nan 8.230 nan 0.000 0.437 42 N N 0.753 119.448 118.700 -0.009 0.000 2.466 42 N HA -0.049 4.691 4.740 -0.000 0.000 0.211 42 N C -0.139 175.372 175.510 0.001 0.000 1.256 42 N CA 0.219 53.267 53.050 -0.003 0.000 0.840 42 N CB -0.292 38.194 38.487 -0.002 0.000 1.079 42 N HN 0.107 nan 8.380 nan 0.000 0.466 43 E N -1.550 118.651 120.200 0.002 0.000 2.403 43 E HA -0.195 4.155 4.350 -0.000 0.000 0.241 43 E C 0.721 177.326 176.600 0.008 0.000 1.201 43 E CA 0.998 57.402 56.400 0.006 0.000 0.721 43 E CB -1.913 27.792 29.700 0.008 0.000 1.245 43 E HN 0.523 nan 8.360 nan 0.000 0.392 44 G N 0.222 109.027 108.800 0.008 0.000 2.583 44 G HA2 0.606 4.566 3.960 -0.000 0.000 0.280 44 G HA3 0.606 4.566 3.960 -0.000 0.000 0.280 44 G C 0.149 175.058 174.900 0.015 0.000 1.376 44 G CA -0.024 45.082 45.100 0.011 0.000 1.043 44 G HN 0.171 nan 8.290 nan 0.000 0.538 45 K N -2.103 118.308 120.400 0.018 0.000 2.469 45 K HA 0.704 5.024 4.320 -0.000 0.000 0.268 45 K C -1.590 175.029 176.600 0.032 0.000 1.027 45 K CA -0.928 55.375 56.287 0.026 0.000 0.893 45 K CB 1.911 34.425 32.500 0.024 0.000 1.460 45 K HN 0.339 nan 8.250 nan 0.000 0.449 46 I N 1.895 122.495 120.570 0.050 0.000 2.436 46 I HA 0.342 4.512 4.170 -0.000 0.000 0.289 46 I C -0.881 175.266 176.117 0.049 0.000 1.010 46 I CA -0.978 60.359 61.300 0.061 0.000 1.098 46 I CB 1.694 39.784 38.000 0.149 0.000 1.266 46 I HN 0.360 nan 8.210 nan 0.000 0.434 47 L N 5.475 126.697 121.223 -0.001 0.000 2.317 47 L HA 0.621 4.961 4.340 -0.000 0.000 0.281 47 L C 0.044 176.861 176.870 -0.088 0.000 1.024 47 L CA -0.418 54.406 54.840 -0.026 0.000 0.810 47 L CB 1.893 43.930 42.059 -0.035 0.000 1.240 47 L HN 0.676 nan 8.230 nan 0.000 0.427 48 S N 0.939 116.578 115.700 -0.101 0.000 2.607 48 S HA 0.867 5.337 4.470 -0.000 0.000 0.303 48 S C -0.495 173.931 174.600 -0.290 0.000 1.086 48 S CA -0.796 57.285 58.200 -0.199 0.000 0.995 48 S CB 2.136 65.230 63.200 -0.176 0.000 1.084 48 S HN 0.885 nan 8.310 nan 0.000 0.507 49 C N -1.364 117.697 119.300 -0.397 0.000 3.312 49 C HA 1.026 5.486 4.460 -0.000 0.000 0.332 49 C C -0.168 174.521 174.990 -0.502 0.000 1.340 49 C CA 0.133 58.745 59.018 -0.678 0.000 1.265 49 C CB 0.821 27.806 27.740 -1.259 0.000 1.563 49 C HN 1.807 nan 8.230 nan 0.000 0.471 50 G N 1.861 110.392 108.800 -0.449 0.000 2.404 50 G HA2 0.545 4.505 3.960 -0.000 0.000 0.298 50 G HA3 0.545 4.505 3.960 -0.000 0.000 0.298 50 G C -2.163 172.812 174.900 0.124 0.000 1.577 50 G CA -0.700 44.339 45.100 -0.102 0.000 0.847 50 G HN 1.017 nan 8.290 nan 0.000 0.598 51 N N -0.559 118.239 118.700 0.164 0.000 2.459 51 N HA 0.797 5.537 4.740 -0.000 0.000 0.288 51 N C 0.946 176.508 175.510 0.086 0.000 1.186 51 N CA 0.793 53.938 53.050 0.159 0.000 0.917 51 N CB 1.762 40.335 38.487 0.143 0.000 1.219 51 N HN 1.623 nan 8.380 nan 0.000 0.525 52 G N 0.263 109.103 108.800 0.067 0.000 2.556 52 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.283 52 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.283 52 G C 0.785 175.707 174.900 0.038 0.000 1.177 52 G CA 0.069 45.194 45.100 0.042 0.000 0.978 52 G HN 0.870 nan 8.290 nan 0.000 0.554 53 G N -0.423 108.394 108.800 0.028 0.000 3.094 53 G HA2 0.344 4.304 3.960 -0.000 0.000 0.208 53 G HA3 0.344 4.304 3.960 -0.000 0.000 0.208 53 G C 1.281 176.203 174.900 0.038 0.000 1.189 53 G CA 1.672 46.786 45.100 0.023 0.000 0.856 53 G HN 1.102 nan 8.290 nan 0.000 0.510 54 S N -0.521 115.208 115.700 0.048 0.000 2.559 54 S HA 0.328 4.798 4.470 -0.000 0.000 0.226 54 S C 2.421 177.037 174.600 0.026 0.000 1.030 54 S CA 0.324 58.553 58.200 0.049 0.000 0.956 54 S CB 0.584 63.816 63.200 0.053 0.000 0.900 54 S HN 0.457 nan 8.310 nan 0.000 0.510 55 A N 1.941 124.787 122.820 0.042 0.000 1.902 55 A HA 0.090 4.410 4.320 -0.000 0.000 0.217 55 A C 2.226 179.835 177.584 0.042 0.000 1.181 55 A CA 1.792 53.857 52.037 0.047 0.000 0.623 55 A CB -1.398 17.652 19.000 0.083 0.000 0.818 55 A HN 0.490 nan 8.150 nan 0.000 0.443 56 G N -0.149 108.677 108.800 0.044 0.000 2.440 56 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.218 56 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.218 56 G C 1.133 176.084 174.900 0.085 0.000 1.154 56 G CA 1.282 46.412 45.100 0.049 0.000 0.767 56 G HN 0.457 nan 8.290 nan 0.000 0.552 57 D N 1.032 121.475 120.400 0.072 0.000 2.123 57 D HA -0.062 4.578 4.640 -0.000 0.000 0.196 57 D C 2.838 179.197 176.300 0.098 0.000 0.992 57 D CA 1.294 55.353 54.000 0.099 0.000 0.833 57 D CB -0.562 40.262 40.800 0.041 0.000 0.954 57 D HN 0.300 nan 8.370 nan 0.000 0.455 58 A N 0.871 123.705 122.820 0.022 0.000 1.865 58 A HA -0.273 4.046 4.320 -0.000 0.000 0.217 58 A C 2.141 179.778 177.584 0.089 0.000 1.191 58 A CA 1.800 53.831 52.037 -0.010 0.000 0.623 58 A CB -0.745 18.198 19.000 -0.096 0.000 0.826 58 A HN 0.253 nan 8.150 nan 0.000 0.444 59 Q N -1.845 118.013 119.800 0.096 0.000 2.084 59 Q HA -0.234 4.106 4.340 -0.000 0.000 0.202 59 Q C 2.156 178.262 176.000 0.176 0.000 0.978 59 Q CA 1.696 57.569 55.803 0.118 0.000 0.844 59 Q CB -0.332 28.465 28.738 0.097 0.000 0.898 59 Q HN 0.892 nan 8.270 nan 0.000 0.426 60 H N 0.102 119.226 119.070 0.089 0.000 2.387 60 H HA -0.154 4.402 4.556 -0.000 0.000 0.299 60 H C 1.587 176.991 175.328 0.126 0.000 1.090 60 H CA 1.534 57.640 56.048 0.096 0.000 1.332 60 H CB -0.327 29.490 29.762 0.091 0.000 1.386 60 H HN 0.258 nan 8.280 nan 0.000 0.516 61 F N 0.207 120.125 119.950 -0.053 0.000 2.051 61 F HA -0.190 4.337 4.527 -0.000 0.000 0.296 61 F C 2.938 178.698 175.800 -0.067 0.000 1.122 61 F CA 1.986 59.924 58.000 -0.104 0.000 1.201 61 F CB -0.934 38.024 39.000 -0.070 0.000 0.978 61 F HN 0.249 nan 8.300 nan 0.000 0.472 62 S N -0.213 115.603 115.700 0.194 0.000 2.359 62 S HA -0.224 4.246 4.470 -0.000 0.000 0.224 62 S C 2.236 176.818 174.600 -0.030 0.000 1.035 62 S CA 2.130 60.378 58.200 0.080 0.000 1.018 62 S CB -1.079 62.202 63.200 0.134 0.000 0.876 62 S HN 0.596 nan 8.310 nan 0.000 0.448 63 S N 0.320 116.023 115.700 0.006 0.000 2.489 63 S HA 0.080 4.550 4.470 -0.000 0.000 0.228 63 S C 1.636 176.216 174.600 -0.033 0.000 0.995 63 S CA 0.657 58.860 58.200 0.004 0.000 0.934 63 S CB -0.497 62.732 63.200 0.049 0.000 0.771 63 S HN 0.682 nan 8.310 nan 0.000 0.522 64 E N 1.623 121.766 120.200 -0.096 0.000 2.005 64 E HA -0.075 4.275 4.350 -0.000 0.000 0.198 64 E C 2.036 178.556 176.600 -0.134 0.000 1.010 64 E CA 1.667 57.984 56.400 -0.138 0.000 0.825 64 E CB -0.384 29.166 29.700 -0.249 0.000 0.769 64 E HN 0.465 nan 8.360 nan 0.000 0.456 65 L N 0.746 121.844 121.223 -0.208 0.000 2.042 65 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 65 L C 2.640 179.464 176.870 -0.076 0.000 1.076 65 L CA 0.849 55.591 54.840 -0.162 0.000 0.749 65 L CB -0.372 41.534 42.059 -0.256 0.000 0.893 65 L HN 0.242 nan 8.230 nan 0.000 0.432 66 L N -0.481 120.706 121.223 -0.060 0.000 2.049 66 L HA -0.140 4.200 4.340 -0.000 0.000 0.203 66 L C 2.417 179.275 176.870 -0.019 0.000 1.074 66 L CA 1.267 56.093 54.840 -0.023 0.000 0.749 66 L CB -0.212 41.843 42.059 -0.007 0.000 0.907 66 L HN 0.375 nan 8.230 nan 0.000 0.439 67 N N -0.774 117.914 118.700 -0.020 0.000 2.251 67 N HA -0.023 4.717 4.740 -0.000 0.000 0.181 67 N C 0.071 175.567 175.510 -0.022 0.000 1.019 67 N CA 0.223 53.265 53.050 -0.013 0.000 0.862 67 N CB 0.227 38.712 38.487 -0.002 0.000 0.992 67 N HN 0.120 nan 8.380 nan 0.000 0.429 74 P HA 0.105 nan 4.420 nan 0.000 0.271 74 P C -0.246 177.030 177.300 -0.039 0.000 1.218 74 P CA -0.231 62.769 63.100 -0.167 0.000 0.780 74 P CB 0.693 32.322 31.700 -0.118 0.000 0.901 75 S N 1.969 117.661 115.700 -0.013 0.000 2.562 75 S HA 0.251 4.721 4.470 -0.000 0.000 0.281 75 S C -0.371 174.256 174.600 0.046 0.000 1.333 75 S CA -0.383 57.822 58.200 0.008 0.000 1.052 75 S CB -0.434 62.765 63.200 -0.002 0.000 0.884 75 S HN 0.275 nan 8.310 nan 0.000 0.506 76 L N 6.077 127.321 121.223 0.035 0.000 2.346 76 L HA 0.464 4.803 4.340 -0.000 0.000 0.276 76 L C -2.003 174.875 176.870 0.014 0.000 1.006 76 L CA -2.433 52.429 54.840 0.036 0.000 0.817 76 L CB 2.175 44.252 42.059 0.030 0.000 1.272 76 L HN 0.543 nan 8.230 nan 0.000 0.421 77 P HA 0.055 nan 4.420 nan 0.000 0.252 77 P C -0.837 176.484 177.300 0.034 0.000 1.635 77 P CA 0.162 63.276 63.100 0.024 0.000 1.206 77 P CB 0.128 31.842 31.700 0.024 0.000 1.911 78 A N 3.111 125.950 122.820 0.033 0.000 2.335 78 A HA 0.595 4.915 4.320 -0.000 0.000 0.304 78 A C -0.698 176.923 177.584 0.061 0.000 1.118 78 A CA -0.631 51.448 52.037 0.071 0.000 0.757 78 A CB 1.552 20.596 19.000 0.074 0.000 1.188 78 A HN 0.206 nan 8.150 nan 0.000 0.460 79 V N 1.799 121.752 119.914 0.065 0.000 2.588 79 V HA 0.685 4.805 4.120 -0.000 0.000 0.304 79 V C 0.494 176.615 176.094 0.045 0.000 1.042 79 V CA -0.490 61.839 62.300 0.048 0.000 0.877 79 V CB 1.733 33.576 31.823 0.034 0.000 0.996 79 V HN 1.218 nan 8.190 nan 0.000 0.425 80 A N 5.450 128.298 122.820 0.045 0.000 2.320 80 A HA 0.659 4.979 4.320 -0.000 0.000 0.287 80 A C -0.115 177.477 177.584 0.012 0.000 1.181 80 A CA -0.411 51.636 52.037 0.018 0.000 0.831 80 A CB 0.080 19.102 19.000 0.037 0.000 1.102 80 A HN 0.860 nan 8.150 nan 0.000 0.513 81 L N 2.415 123.620 121.223 -0.030 0.000 2.562 81 L HA 0.096 4.436 4.340 -0.000 0.000 0.271 81 L C 0.880 177.826 176.870 0.127 0.000 1.167 81 L CA 0.292 55.155 54.840 0.040 0.000 0.917 81 L CB 0.252 42.318 42.059 0.010 0.000 1.187 81 L HN 0.731 nan 8.230 nan 0.000 0.482 82 T N 2.687 117.323 114.554 0.136 0.000 3.427 82 T HA 0.110 4.460 4.350 -0.000 0.000 0.306 82 T C 0.415 175.187 174.700 0.120 0.000 1.733 82 T CA -0.223 61.951 62.100 0.124 0.000 1.599 82 T CB -0.110 68.804 68.868 0.076 0.000 0.964 82 T HN 0.865 nan 8.240 nan 0.000 0.701 99 E N 0.602 120.750 120.200 -0.087 0.000 2.548 99 E HA 0.064 4.414 4.350 -0.000 0.000 0.206 99 E C 1.850 178.400 176.600 -0.084 0.000 1.005 99 E CA -0.004 56.361 56.400 -0.059 0.000 0.951 99 E CB 0.804 30.485 29.700 -0.031 0.000 1.035 99 E HN 0.154 nan 8.360 nan 0.000 0.470 100 V N -1.016 118.786 119.914 -0.188 0.000 2.250 100 V HA -0.346 3.774 4.120 -0.000 0.000 0.250 100 V C 1.939 177.951 176.094 -0.137 0.000 1.060 100 V CA 1.736 63.883 62.300 -0.255 0.000 1.030 100 V CB -1.002 30.523 31.823 -0.496 0.000 0.643 100 V HN 0.218 nan 8.190 nan 0.000 0.445 101 F N 1.655 121.597 119.950 -0.014 0.000 2.219 101 F HA -0.026 4.501 4.527 -0.000 0.000 0.294 101 F C 3.026 178.814 175.800 -0.020 0.000 1.086 101 F CA 1.054 59.043 58.000 -0.018 0.000 1.330 101 F CB -0.488 38.497 39.000 -0.026 0.000 1.047 101 F HN 0.322 nan 8.300 nan 0.000 0.495 102 S N 0.844 116.637 115.700 0.154 0.000 2.359 102 S HA -0.247 4.223 4.470 -0.000 0.000 0.224 102 S C 1.854 176.486 174.600 0.054 0.000 1.035 102 S CA 1.336 59.583 58.200 0.080 0.000 1.018 102 S CB -0.568 62.658 63.200 0.044 0.000 0.876 102 S HN 0.324 nan 8.310 nan 0.000 0.448 103 K N 0.978 121.402 120.400 0.039 0.000 2.103 103 K HA -0.112 4.208 4.320 -0.000 0.000 0.207 103 K C 2.728 179.351 176.600 0.037 0.000 1.048 103 K CA 1.927 58.230 56.287 0.027 0.000 0.930 103 K CB -0.213 32.294 32.500 0.011 0.000 0.716 103 K HN 0.611 nan 8.250 nan 0.000 0.444 104 Q N 0.176 120.011 119.800 0.060 0.000 2.123 104 Q HA -0.077 4.263 4.340 -0.000 0.000 0.199 104 Q C 2.130 178.158 176.000 0.046 0.000 0.966 104 Q CA 1.029 56.868 55.803 0.060 0.000 0.845 104 Q CB -0.071 28.721 28.738 0.091 0.000 0.907 104 Q HN 0.290 nan 8.270 nan 0.000 0.439 105 I N 0.825 121.424 120.570 0.049 0.000 2.127 105 I HA -0.321 3.849 4.170 -0.000 0.000 0.241 105 I C 2.441 178.570 176.117 0.020 0.000 1.075 105 I CA 1.302 62.617 61.300 0.025 0.000 1.334 105 I CB -0.284 37.726 38.000 0.016 0.000 1.040 105 I HN 0.144 nan 8.210 nan 0.000 0.405 106 R N 0.716 121.229 120.500 0.022 0.000 2.113 106 R HA -0.237 4.103 4.340 -0.000 0.000 0.244 106 R C 2.345 178.656 176.300 0.018 0.000 1.142 106 R CA 1.845 57.956 56.100 0.019 0.000 0.953 106 R CB -0.799 29.512 30.300 0.018 0.000 0.860 106 R HN 0.446 nan 8.270 nan 0.000 0.438 107 A N 0.836 123.668 122.820 0.020 0.000 1.897 107 A HA -0.050 4.270 4.320 -0.000 0.000 0.215 107 A C 2.163 179.757 177.584 0.017 0.000 1.181 107 A CA 1.053 53.101 52.037 0.018 0.000 0.620 107 A CB -0.201 18.811 19.000 0.020 0.000 0.821 107 A HN 0.189 nan 8.150 nan 0.000 0.443 108 L N -0.978 120.256 121.223 0.019 0.000 2.470 108 L HA 0.228 4.568 4.340 -0.000 0.000 0.219 108 L C 1.576 178.455 176.870 0.014 0.000 1.071 108 L CA 0.054 54.904 54.840 0.017 0.000 0.850 108 L CB -0.362 41.709 42.059 0.020 0.000 1.040 108 L HN 0.363 nan 8.230 nan 0.000 0.475 109 G N 0.567 109.375 108.800 0.013 0.000 2.441 109 G HA2 0.364 4.324 3.960 -0.000 0.000 0.243 109 G HA3 0.364 4.324 3.960 -0.000 0.000 0.243 109 G C -0.477 174.430 174.900 0.011 0.000 1.281 109 G CA -0.149 44.956 45.100 0.010 0.000 0.854 109 G HN 0.016 nan 8.290 nan 0.000 0.560 110 Q N 1.225 121.032 119.800 0.011 0.000 2.423 110 Q HA 0.315 4.655 4.340 -0.000 0.000 0.278 110 Q C -2.631 173.377 176.000 0.013 0.000 1.097 110 Q CA -2.033 53.778 55.803 0.012 0.000 0.809 110 Q CB 2.087 30.831 28.738 0.011 0.000 1.391 110 Q HN 0.258 nan 8.270 nan 0.000 0.428 111 P HA -0.060 nan 4.420 nan 0.000 0.259 111 P C 0.722 178.030 177.300 0.013 0.000 1.163 111 P CA 1.851 64.960 63.100 0.015 0.000 0.760 111 P CB 0.129 31.837 31.700 0.013 0.000 0.762 112 G N 2.678 111.487 108.800 0.015 0.000 2.345 112 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.218 112 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.218 112 G C 0.130 175.037 174.900 0.012 0.000 1.058 112 G CA -0.190 44.918 45.100 0.013 0.000 0.632 112 G HN 0.505 nan 8.290 nan 0.000 0.508 113 D N 0.544 120.950 120.400 0.011 0.000 2.461 113 D HA 0.342 4.982 4.640 -0.000 0.000 0.231 113 D C 0.628 176.930 176.300 0.003 0.000 1.208 113 D CA 0.708 54.712 54.000 0.008 0.000 0.879 113 D CB 1.030 41.834 40.800 0.006 0.000 1.220 113 D HN 0.402 nan 8.370 nan 0.000 0.480 114 V N 1.877 121.790 119.914 -0.001 0.000 2.555 114 V HA 0.261 4.381 4.120 -0.000 0.000 0.302 114 V C -0.083 175.985 176.094 -0.045 0.000 1.038 114 V CA -0.933 61.356 62.300 -0.017 0.000 0.887 114 V CB 1.777 33.593 31.823 -0.011 0.000 0.991 114 V HN 0.302 nan 8.190 nan 0.000 0.434 115 L N 5.605 126.784 121.223 -0.073 0.000 2.264 115 L HA 0.569 4.909 4.340 -0.000 0.000 0.289 115 L C -0.601 176.171 176.870 -0.162 0.000 1.044 115 L CA -0.172 54.598 54.840 -0.116 0.000 0.807 115 L CB 1.213 43.195 42.059 -0.128 0.000 1.192 115 L HN 0.643 nan 8.230 nan 0.000 0.425 116 L N 6.193 127.282 121.223 -0.223 0.000 2.259 116 L HA 0.723 5.063 4.340 -0.000 0.000 0.288 116 L C -0.292 176.398 176.870 -0.301 0.000 1.051 116 L CA 0.019 54.668 54.840 -0.319 0.000 0.824 116 L CB 0.569 42.301 42.059 -0.545 0.000 1.206 116 L HN 0.757 nan 8.230 nan 0.000 0.429 117 A N 6.930 129.595 122.820 -0.257 0.000 2.303 117 A HA 0.794 5.114 4.320 -0.000 0.000 0.320 117 A C -0.707 176.741 177.584 -0.228 0.000 1.192 117 A CA -0.477 51.420 52.037 -0.233 0.000 0.821 117 A CB 0.420 19.313 19.000 -0.178 0.000 1.188 117 A HN 0.684 nan 8.150 nan 0.000 0.492 118 I N 1.744 122.185 120.570 -0.216 0.000 2.436 118 I HA 0.590 4.760 4.170 -0.000 0.000 0.289 118 I C -0.033 176.032 176.117 -0.086 0.000 1.010 118 I CA -0.381 60.790 61.300 -0.216 0.000 1.098 118 I CB 2.109 39.964 38.000 -0.242 0.000 1.266 118 I HN 0.544 nan 8.210 nan 0.000 0.434 119 S N 2.409 118.101 115.700 -0.013 0.000 2.562 119 S HA 0.280 4.750 4.470 -0.000 0.000 0.274 119 S C 0.605 175.307 174.600 0.171 0.000 1.160 119 S CA -0.178 58.065 58.200 0.070 0.000 0.933 119 S CB 1.544 64.762 63.200 0.030 0.000 1.100 119 S HN 0.822 nan 8.310 nan 0.000 0.468 120 T N 1.068 115.696 114.554 0.124 0.000 2.904 120 T HA -0.033 4.317 4.350 -0.000 0.000 0.267 120 T C 1.687 176.395 174.700 0.014 0.000 1.059 120 T CA 1.593 63.720 62.100 0.044 0.000 1.137 120 T CB -0.467 68.382 68.868 -0.032 0.000 0.879 120 T HN 0.737 nan 8.240 nan 0.000 0.467 121 S N 0.178 115.890 115.700 0.019 0.000 2.497 121 S HA 0.474 4.944 4.470 -0.000 0.000 0.221 121 S C 1.997 176.603 174.600 0.008 0.000 1.037 121 S CA 0.467 58.670 58.200 0.005 0.000 0.920 121 S CB -0.356 62.846 63.200 0.003 0.000 0.800 121 S HN 1.241 nan 8.310 nan 0.000 0.505 122 G N 1.874 110.685 108.800 0.017 0.000 2.143 122 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.249 122 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.249 122 G C 0.410 175.314 174.900 0.007 0.000 0.981 122 G CA 0.317 45.422 45.100 0.008 0.000 0.665 122 G HN 0.514 nan 8.290 nan 0.000 0.528 123 N N 0.155 118.862 118.700 0.011 0.000 2.177 123 N HA 0.165 4.905 4.740 -0.000 0.000 0.218 123 N C 0.401 175.921 175.510 0.016 0.000 1.182 123 N CA 0.301 53.357 53.050 0.011 0.000 0.882 123 N CB 0.675 39.166 38.487 0.006 0.000 1.052 123 N HN 0.284 nan 8.380 nan 0.000 0.519 124 S N 1.062 116.778 115.700 0.026 0.000 2.466 124 S HA 0.187 4.657 4.470 -0.000 0.000 0.286 124 S C 1.490 176.113 174.600 0.038 0.000 1.221 124 S CA -0.244 57.980 58.200 0.039 0.000 1.091 124 S CB 1.187 64.427 63.200 0.066 0.000 0.956 124 S HN 0.360 nan 8.310 nan 0.000 0.501 125 A N 4.431 127.265 122.820 0.023 0.000 1.908 125 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 125 A C 1.947 179.544 177.584 0.023 0.000 1.181 125 A CA 1.813 53.858 52.037 0.014 0.000 0.627 125 A CB -0.763 18.236 19.000 -0.001 0.000 0.818 125 A HN 0.962 nan 8.150 nan 0.000 0.445 126 N N -0.468 118.247 118.700 0.025 0.000 2.409 126 N HA -0.057 4.683 4.740 -0.000 0.000 0.179 126 N C 1.237 176.867 175.510 0.200 0.000 1.032 126 N CA 1.151 54.223 53.050 0.037 0.000 0.898 126 N CB -0.193 38.209 38.487 -0.141 0.000 0.971 126 N HN 0.246 nan 8.380 nan 0.000 0.441 127 V N 1.447 121.484 119.914 0.206 0.000 2.591 127 V HA -0.093 4.027 4.120 -0.000 0.000 0.249 127 V C 2.386 178.510 176.094 0.050 0.000 1.053 127 V CA 0.822 63.213 62.300 0.151 0.000 1.068 127 V CB -0.439 31.430 31.823 0.077 0.000 0.689 127 V HN 0.282 nan 8.190 nan 0.000 0.462 128 I N 0.211 120.803 120.570 0.038 0.000 2.118 128 I HA -0.357 3.813 4.170 -0.000 0.000 0.241 128 I C 2.720 178.844 176.117 0.011 0.000 1.070 128 I CA 1.901 63.209 61.300 0.014 0.000 1.327 128 I CB -0.436 37.573 38.000 0.016 0.000 1.034 128 I HN 0.376 nan 8.210 nan 0.000 0.405 129 Q N 0.341 120.157 119.800 0.027 0.000 2.291 129 Q HA -0.148 4.192 4.340 -0.000 0.000 0.206 129 Q C 2.370 178.388 176.000 0.030 0.000 0.976 129 Q CA 1.344 57.162 55.803 0.024 0.000 0.875 129 Q CB -0.196 28.555 28.738 0.022 0.000 0.927 129 Q HN 0.588 nan 8.270 nan 0.000 0.450 130 A N 1.067 123.922 122.820 0.058 0.000 1.898 130 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 130 A C 2.014 179.560 177.584 -0.063 0.000 1.181 130 A CA 0.979 53.039 52.037 0.039 0.000 0.620 130 A CB -0.478 18.561 19.000 0.066 0.000 0.819 130 A HN 0.274 nan 8.150 nan 0.000 0.442 131 I N -0.991 119.519 120.570 -0.100 0.000 2.179 131 I HA -0.260 3.910 4.170 -0.000 0.000 0.242 131 I C 2.769 178.695 176.117 -0.318 0.000 1.088 131 I CA 1.650 62.807 61.300 -0.238 0.000 1.357 131 I CB -0.291 37.595 38.000 -0.190 0.000 1.051 131 I HN 0.325 nan 8.210 nan 0.000 0.409 132 Q N 1.229 120.957 119.800 -0.119 0.000 2.096 132 Q HA -0.180 4.160 4.340 -0.000 0.000 0.204 132 Q C 2.189 178.182 176.000 -0.012 0.000 0.982 132 Q CA 2.347 58.139 55.803 -0.018 0.000 0.850 132 Q CB -0.459 28.296 28.738 0.029 0.000 0.901 132 Q HN 0.509 nan 8.270 nan 0.000 0.422 133 A N 0.045 122.851 122.820 -0.024 0.000 1.940 133 A HA -0.087 4.233 4.320 -0.000 0.000 0.219 133 A C 2.257 179.830 177.584 -0.017 0.000 1.176 133 A CA 2.007 54.041 52.037 -0.006 0.000 0.631 133 A CB -1.070 17.933 19.000 0.006 0.000 0.814 133 A HN 0.479 nan 8.150 nan 0.000 0.446 134 A N -0.861 121.912 122.820 -0.078 0.000 1.933 134 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 134 A C 1.911 179.490 177.584 -0.008 0.000 1.175 134 A CA 1.674 53.662 52.037 -0.082 0.000 0.628 134 A CB -0.940 17.962 19.000 -0.163 0.000 0.814 134 A HN 0.762 nan 8.150 nan 0.000 0.444 135 H N -0.421 118.648 119.070 -0.002 0.000 2.321 135 H HA -0.113 4.443 4.556 -0.000 0.000 0.300 135 H C 1.433 176.762 175.328 0.000 0.000 1.087 135 H CA 0.921 56.968 56.048 -0.002 0.000 1.319 135 H CB 0.021 29.782 29.762 -0.002 0.000 1.379 135 H HN 0.399 nan 8.280 nan 0.000 0.501 136 D N 0.311 120.788 120.400 0.127 0.000 2.265 136 D HA -0.104 4.536 4.640 -0.000 0.000 0.208 136 D C 1.627 177.956 176.300 0.049 0.000 0.977 136 D CA 0.770 54.812 54.000 0.069 0.000 0.871 136 D CB -0.018 40.811 40.800 0.048 0.000 0.925 136 D HN 0.140 nan 8.370 nan 0.000 0.485 137 R N 0.663 121.191 120.500 0.047 0.000 2.334 137 R HA 0.174 4.514 4.340 -0.000 0.000 0.220 137 R C 0.150 176.472 176.300 0.036 0.000 0.917 137 R CA -0.289 55.830 56.100 0.033 0.000 1.073 137 R CB -0.433 29.879 30.300 0.021 0.000 1.056 137 R HN 0.286 nan 8.270 nan 0.000 0.506 141 V N 2.484 122.405 119.914 0.012 0.000 2.459 141 V HA 0.536 4.656 4.120 -0.000 0.000 0.295 141 V C -0.363 175.704 176.094 -0.044 0.000 1.029 141 V CA -0.664 61.606 62.300 -0.049 0.000 0.874 141 V CB 2.129 33.898 31.823 -0.089 0.000 0.985 141 V HN 0.398 nan 8.190 nan 0.000 0.438 142 V N 4.098 123.959 119.914 -0.088 0.000 2.357 142 V HA 0.732 4.852 4.120 -0.000 0.000 0.284 142 V C 0.334 176.344 176.094 -0.140 0.000 1.018 142 V CA -0.459 61.782 62.300 -0.097 0.000 0.841 142 V CB 1.533 33.288 31.823 -0.113 0.000 0.991 142 V HN 0.976 nan 8.190 nan 0.000 0.437 143 A N 6.295 129.045 122.820 -0.116 0.000 2.273 143 A HA 0.785 5.105 4.320 -0.000 0.000 0.315 143 A C -0.720 176.768 177.584 -0.160 0.000 1.256 143 A CA -0.452 51.504 52.037 -0.135 0.000 0.851 143 A CB 0.548 19.493 19.000 -0.092 0.000 1.172 143 A HN 0.823 nan 8.150 nan 0.000 0.508 144 L N 3.585 124.662 121.223 -0.242 0.000 2.257 144 L HA 0.508 4.848 4.340 -0.000 0.000 0.290 144 L C 0.639 177.373 176.870 -0.226 0.000 1.044 144 L CA -0.001 54.626 54.840 -0.356 0.000 0.810 144 L CB 1.377 43.005 42.059 -0.719 0.000 1.193 144 L HN 0.993 nan 8.230 nan 0.000 0.425 145 T N 0.030 114.613 114.554 0.050 0.000 2.669 145 T HA 0.908 5.258 4.350 -0.000 0.000 0.283 145 T C -0.170 174.649 174.700 0.198 0.000 1.019 145 T CA -0.346 61.842 62.100 0.147 0.000 1.039 145 T CB 2.153 71.033 68.868 0.020 0.000 1.374 145 T HN 0.558 nan 8.240 nan 0.000 0.523 146 G N -1.410 107.425 108.800 0.058 0.000 2.815 146 G HA2 0.651 4.611 3.960 -0.000 0.000 0.305 146 G HA3 0.651 4.611 3.960 -0.000 0.000 0.305 146 G C -0.520 174.366 174.900 -0.023 0.000 1.277 146 G CA -0.546 44.545 45.100 -0.015 0.000 0.795 146 G HN 0.942 nan 8.290 nan 0.000 0.528 147 R N -0.966 119.513 120.500 -0.035 0.000 3.750 147 R HA -0.226 4.114 4.340 -0.000 0.000 0.495 147 R C 0.958 177.243 176.300 -0.025 0.000 0.241 147 R CA 2.121 58.203 56.100 -0.029 0.000 1.551 147 R CB -1.155 29.131 30.300 -0.023 0.000 0.956 147 R HN 0.739 nan 8.270 nan 0.000 0.584 148 D N 0.824 121.212 120.400 -0.020 0.000 2.342 148 D HA 0.148 4.788 4.640 -0.000 0.000 0.221 148 D C 1.144 177.431 176.300 -0.021 0.000 1.101 148 D CA 0.778 54.766 54.000 -0.020 0.000 0.837 148 D CB 0.804 41.595 40.800 -0.015 0.000 0.938 148 D HN 0.883 nan 8.370 nan 0.000 0.508 149 G N 0.606 109.394 108.800 -0.021 0.000 2.225 149 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.254 149 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.254 149 G C 0.971 175.864 174.900 -0.012 0.000 0.988 149 G CA 0.400 45.487 45.100 -0.020 0.000 0.625 149 G HN 1.050 nan 8.290 nan 0.000 0.527 150 G N -0.304 108.491 108.800 -0.009 0.000 2.591 150 G HA2 0.245 4.205 3.960 -0.000 0.000 0.278 150 G HA3 0.245 4.205 3.960 -0.000 0.000 0.278 150 G C 1.333 176.232 174.900 -0.002 0.000 1.293 150 G CA 1.158 46.255 45.100 -0.004 0.000 0.930 150 G HN 2.045 nan 8.290 nan 0.000 0.562 154 S N 0.769 116.474 115.700 0.008 0.000 2.555 154 S HA 0.166 4.636 4.470 -0.000 0.000 0.230 154 S C 1.418 176.033 174.600 0.026 0.000 0.978 154 S CA 1.055 59.262 58.200 0.013 0.000 0.934 154 S CB -0.254 62.951 63.200 0.009 0.000 0.766 154 S HN 0.425 nan 8.310 nan 0.000 0.533 155 L N 0.392 121.640 121.223 0.040 0.000 2.477 155 L HA 0.327 4.667 4.340 -0.000 0.000 0.220 155 L C 0.547 177.501 176.870 0.139 0.000 1.106 155 L CA 0.146 55.034 54.840 0.079 0.000 0.851 155 L CB -0.200 41.905 42.059 0.076 0.000 0.994 155 L HN 0.291 nan 8.230 nan 0.000 0.462 156 L N 1.357 122.641 121.223 0.101 0.000 2.490 156 L HA 0.052 4.392 4.340 -0.000 0.000 0.274 156 L C 0.016 176.926 176.870 0.067 0.000 1.201 156 L CA 0.157 55.071 54.840 0.123 0.000 0.869 156 L CB 0.520 42.615 42.059 0.060 0.000 1.123 156 L HN 0.069 nan 8.230 nan 0.000 0.484 157 L N 4.973 126.222 121.223 0.043 0.000 2.360 157 L HA 0.289 4.629 4.340 -0.000 0.000 0.271 157 L C -1.113 175.750 176.870 -0.012 0.000 1.057 157 L CA -1.768 53.031 54.840 -0.067 0.000 0.803 157 L CB 1.197 43.103 42.059 -0.255 0.000 1.207 157 L HN 0.424 nan 8.230 nan 0.000 0.445 158 P HA -0.215 nan 4.420 nan 0.000 0.218 158 P C 0.512 177.819 177.300 0.012 0.000 1.150 158 P CA 1.490 64.590 63.100 0.000 0.000 0.841 158 P CB 0.217 31.911 31.700 -0.010 0.000 0.784 159 E N -0.949 119.256 120.200 0.007 0.000 2.478 159 E HA 0.031 4.381 4.350 -0.000 0.000 0.194 159 E C 0.397 177.018 176.600 0.036 0.000 1.045 159 E CA 0.150 56.561 56.400 0.018 0.000 0.868 159 E CB -0.511 29.194 29.700 0.009 0.000 0.885 159 E HN 0.334 nan 8.360 nan 0.000 0.505 160 D N 0.441 120.872 120.400 0.053 0.000 2.344 160 D HA 0.190 4.830 4.640 -0.000 0.000 0.244 160 D C -0.362 175.969 176.300 0.053 0.000 1.134 160 D CA -0.313 53.725 54.000 0.063 0.000 0.930 160 D CB 1.512 42.371 40.800 0.099 0.000 1.175 160 D HN -0.203 nan 8.370 nan 0.000 0.437 161 V N 1.043 120.982 119.914 0.041 0.000 2.444 161 V HA 0.214 4.334 4.120 -0.000 0.000 0.294 161 V C 0.202 176.303 176.094 0.012 0.000 1.022 161 V CA -0.803 61.534 62.300 0.062 0.000 0.850 161 V CB 1.563 33.432 31.823 0.076 0.000 0.992 161 V HN 0.396 nan 8.190 nan 0.000 0.426 162 E N 3.714 123.901 120.200 -0.021 0.000 2.266 162 E HA 0.560 4.910 4.350 -0.000 0.000 0.277 162 E C -1.143 175.347 176.600 -0.184 0.000 1.018 162 E CA -0.599 55.735 56.400 -0.110 0.000 0.840 162 E CB 1.397 31.012 29.700 -0.141 0.000 1.082 162 E HN 0.632 nan 8.360 nan 0.000 0.395 163 I N 4.733 125.218 120.570 -0.142 0.000 2.502 163 I HA 0.254 4.424 4.170 -0.000 0.000 0.276 163 I C -0.078 175.982 176.117 -0.095 0.000 1.057 163 I CA -0.277 60.949 61.300 -0.124 0.000 1.163 163 I CB 0.909 38.881 38.000 -0.047 0.000 1.288 163 I HN 0.248 nan 8.210 nan 0.000 0.479 164 R N 5.131 125.537 120.500 -0.157 0.000 2.229 164 R HA 0.523 4.863 4.340 -0.000 0.000 0.328 164 R C -0.871 175.402 176.300 -0.044 0.000 1.009 164 R CA -0.572 55.478 56.100 -0.083 0.000 0.864 164 R CB 1.297 31.520 30.300 -0.127 0.000 1.085 164 R HN 0.280 nan 8.270 nan 0.000 0.453 165 V N 7.602 127.516 119.914 0.000 0.000 2.470 165 V HA 0.148 4.268 4.120 -0.000 0.000 0.276 165 V C -1.622 174.449 176.094 -0.039 0.000 1.040 165 V CA -1.273 61.014 62.300 -0.023 0.000 1.008 165 V CB 1.218 32.998 31.823 -0.071 0.000 0.990 165 V HN 0.781 nan 8.190 nan 0.000 0.477 166 P HA 0.119 nan 4.420 nan 0.000 0.231 166 P C -0.253 177.029 177.300 -0.030 0.000 1.756 166 P CA 0.486 63.570 63.100 -0.026 0.000 0.990 166 P CB 0.378 32.071 31.700 -0.013 0.000 1.973 167 S N 0.858 116.534 115.700 -0.041 0.000 2.537 167 S HA 0.334 4.803 4.470 -0.000 0.000 0.271 167 S C 0.385 174.956 174.600 -0.047 0.000 1.148 167 S CA -0.692 57.481 58.200 -0.045 0.000 0.868 167 S CB 1.507 64.672 63.200 -0.058 0.000 1.115 167 S HN 0.049 nan 8.310 nan 0.000 0.461 168 K N 1.910 122.286 120.400 -0.040 0.000 2.367 168 K HA 0.317 4.637 4.320 -0.000 0.000 0.194 168 K C -0.047 176.528 176.600 -0.042 0.000 1.027 168 K CA 0.140 56.405 56.287 -0.037 0.000 1.075 168 K CB 0.169 32.653 32.500 -0.026 0.000 0.845 168 K HN 0.492 nan 8.250 nan 0.000 0.529 169 I N 1.985 122.526 120.570 -0.049 0.000 2.301 169 I HA 0.020 4.190 4.170 -0.000 0.000 0.292 169 I C 1.426 177.502 176.117 -0.069 0.000 1.046 169 I CA 0.297 61.566 61.300 -0.051 0.000 1.282 169 I CB 0.757 38.730 38.000 -0.046 0.000 1.409 169 I HN 0.007 nan 8.210 nan 0.000 0.484 170 T N 5.477 119.994 114.554 -0.062 0.000 2.620 170 T HA -0.265 4.085 4.350 -0.000 0.000 0.267 170 T C 1.902 176.550 174.700 -0.088 0.000 1.044 170 T CA 2.492 64.549 62.100 -0.072 0.000 1.161 170 T CB 0.135 68.975 68.868 -0.047 0.000 0.862 170 T HN 0.786 nan 8.240 nan 0.000 0.438 171 A N 1.494 124.271 122.820 -0.071 0.000 1.972 171 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 171 A C 2.375 179.903 177.584 -0.093 0.000 1.169 171 A CA 1.155 53.148 52.037 -0.074 0.000 0.635 171 A CB -0.306 18.659 19.000 -0.059 0.000 0.810 171 A HN 0.255 nan 8.150 nan 0.000 0.446 172 R N -0.194 120.249 120.500 -0.094 0.000 2.073 172 R HA 0.027 4.367 4.340 -0.000 0.000 0.229 172 R C 1.970 178.185 176.300 -0.140 0.000 1.120 172 R CA 1.294 57.334 56.100 -0.101 0.000 0.967 172 R CB -0.967 29.285 30.300 -0.081 0.000 0.862 172 R HN 0.649 nan 8.270 nan 0.000 0.436 173 I N 1.429 121.887 120.570 -0.186 0.000 2.179 173 I HA -0.314 3.856 4.170 -0.000 0.000 0.242 173 I C 2.492 178.336 176.117 -0.455 0.000 1.088 173 I CA 1.441 62.537 61.300 -0.341 0.000 1.357 173 I CB -0.406 37.371 38.000 -0.371 0.000 1.051 173 I HN 0.169 nan 8.210 nan 0.000 0.409 174 Q N 0.667 120.295 119.800 -0.286 0.000 2.061 174 Q HA -0.270 4.070 4.340 -0.000 0.000 0.204 174 Q C 2.159 178.102 176.000 -0.094 0.000 0.984 174 Q CA 1.875 57.583 55.803 -0.158 0.000 0.846 174 Q CB -0.256 28.432 28.738 -0.083 0.000 0.902 174 Q HN 0.546 nan 8.270 nan 0.000 0.421 175 E N -0.032 120.107 120.200 -0.101 0.000 2.085 175 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 175 E C 2.054 178.622 176.600 -0.052 0.000 0.994 175 E CA 1.529 57.883 56.400 -0.076 0.000 0.801 175 E CB -0.012 29.633 29.700 -0.091 0.000 0.743 175 E HN 0.137 nan 8.360 nan 0.000 0.453 176 V N 0.595 120.470 119.914 -0.065 0.000 2.453 176 V HA -0.225 3.895 4.120 -0.000 0.000 0.247 176 V C 1.906 178.037 176.094 0.062 0.000 1.048 176 V CA 1.755 64.045 62.300 -0.017 0.000 1.049 176 V CB -0.651 31.153 31.823 -0.032 0.000 0.672 176 V HN 0.354 nan 8.190 nan 0.000 0.457 177 H N -0.819 118.220 119.070 -0.051 0.000 2.387 177 H HA -0.198 4.358 4.556 -0.000 0.000 0.299 177 H C 2.250 177.531 175.328 -0.077 0.000 1.099 177 H CA 1.562 57.576 56.048 -0.058 0.000 1.315 177 H CB 0.135 29.862 29.762 -0.057 0.000 1.380 177 H HN 0.297 nan 8.280 nan 0.000 0.513 178 L N 0.582 121.822 121.223 0.030 0.000 2.027 178 L HA -0.136 4.204 4.340 -0.000 0.000 0.206 178 L C 2.245 178.963 176.870 -0.253 0.000 1.074 178 L CA 1.108 55.868 54.840 -0.132 0.000 0.745 178 L CB -0.667 41.315 42.059 -0.129 0.000 0.898 178 L HN 0.178 nan 8.230 nan 0.000 0.433 179 L N 0.242 121.416 121.223 -0.083 0.000 2.021 179 L HA -0.221 4.119 4.340 -0.000 0.000 0.215 179 L C 2.540 179.435 176.870 0.042 0.000 1.074 179 L CA 2.331 57.183 54.840 0.020 0.000 0.760 179 L CB -1.326 40.765 42.059 0.052 0.000 0.889 179 L HN 0.342 nan 8.230 nan 0.000 0.433 180 A N -0.559 122.283 122.820 0.037 0.000 1.908 180 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 180 A C 2.306 179.920 177.584 0.050 0.000 1.181 180 A CA 2.113 54.179 52.037 0.048 0.000 0.627 180 A CB -0.844 18.183 19.000 0.045 0.000 0.818 180 A HN 0.544 nan 8.150 nan 0.000 0.445 181 I N -1.312 119.269 120.570 0.019 0.000 2.252 181 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 181 I C 2.361 178.580 176.117 0.169 0.000 1.102 181 I CA 1.572 62.926 61.300 0.091 0.000 1.385 181 I CB -0.694 37.341 38.000 0.058 0.000 1.064 181 I HN 0.500 nan 8.210 nan 0.000 0.414 182 H N -0.443 118.682 119.070 0.092 0.000 2.352 182 H HA -0.186 4.369 4.556 -0.000 0.000 0.299 182 H C 2.541 177.896 175.328 0.045 0.000 1.097 182 H CA 1.507 57.585 56.048 0.051 0.000 1.311 182 H CB -0.014 29.784 29.762 0.061 0.000 1.377 182 H HN 0.403 nan 8.280 nan 0.000 0.504 183 C N 0.595 120.003 119.300 0.180 0.000 2.442 183 C HA -0.157 4.303 4.460 -0.000 0.000 0.279 183 C C 2.759 177.810 174.990 0.102 0.000 1.237 183 C CA 0.703 59.789 59.018 0.114 0.000 1.722 183 C CB -1.035 26.759 27.740 0.091 0.000 2.056 183 C HN 0.468 nan 8.230 nan 0.000 0.469 184 L N 0.267 121.567 121.223 0.128 0.000 2.021 184 L HA -0.283 4.057 4.340 -0.000 0.000 0.215 184 L C 2.746 179.690 176.870 0.123 0.000 1.074 184 L CA 1.782 56.714 54.840 0.153 0.000 0.760 184 L CB -0.953 41.259 42.059 0.255 0.000 0.889 184 L HN 0.467 nan 8.230 nan 0.000 0.433 185 C N -0.377 118.980 119.300 0.095 0.000 2.413 185 C HA -0.214 4.246 4.460 -0.000 0.000 0.276 185 C C 2.551 177.530 174.990 -0.017 0.000 1.236 185 C CA 1.143 60.133 59.018 -0.048 0.000 1.735 185 C CB -0.840 26.834 27.740 -0.109 0.000 2.031 185 C HN 0.610 nan 8.230 nan 0.000 0.474 186 D N 0.276 120.688 120.400 0.020 0.000 2.097 186 D HA -0.109 4.531 4.640 -0.000 0.000 0.195 186 D C 2.051 178.360 176.300 0.016 0.000 0.989 186 D CA 1.121 55.133 54.000 0.019 0.000 0.827 186 D CB -0.158 40.660 40.800 0.030 0.000 0.966 186 D HN 0.399 nan 8.370 nan 0.000 0.456 187 L N 0.173 121.409 121.223 0.021 0.000 2.083 187 L HA -0.120 4.220 4.340 -0.000 0.000 0.209 187 L C 2.451 179.309 176.870 -0.020 0.000 1.083 187 L CA 0.637 55.481 54.840 0.007 0.000 0.752 187 L CB -0.464 41.605 42.059 0.018 0.000 0.899 187 L HN 0.225 nan 8.230 nan 0.000 0.433 188 I N -0.127 120.429 120.570 -0.023 0.000 2.179 188 I HA -0.293 3.877 4.170 -0.000 0.000 0.242 188 I C 2.107 178.140 176.117 -0.140 0.000 1.088 188 I CA 1.301 62.557 61.300 -0.073 0.000 1.357 188 I CB -0.391 37.574 38.000 -0.059 0.000 1.051 188 I HN 0.215 nan 8.210 nan 0.000 0.409 189 D N 0.406 120.770 120.400 -0.060 0.000 2.144 189 D HA -0.155 4.485 4.640 -0.000 0.000 0.200 189 D C 2.216 178.523 176.300 0.011 0.000 0.978 189 D CA 0.889 54.905 54.000 0.027 0.000 0.833 189 D CB -0.217 40.684 40.800 0.168 0.000 0.961 189 D HN 0.188 nan 8.370 nan 0.000 0.470 190 R N 0.411 120.909 120.500 -0.003 0.000 2.091 190 R HA -0.148 4.192 4.340 -0.000 0.000 0.238 190 R C 2.106 178.381 176.300 -0.042 0.000 1.136 190 R CA 1.475 57.574 56.100 -0.001 0.000 0.959 190 R CB 0.103 30.403 30.300 -0.001 0.000 0.856 190 R HN 0.233 nan 8.270 nan 0.000 0.437 191 Q N -0.380 119.364 119.800 -0.094 0.000 2.123 191 Q HA -0.011 4.329 4.340 -0.000 0.000 0.196 191 Q C 2.211 178.098 176.000 -0.188 0.000 0.958 191 Q CA 1.021 56.757 55.803 -0.110 0.000 0.841 191 Q CB 0.136 28.816 28.738 -0.096 0.000 0.915 191 Q HN 0.342 nan 8.270 nan 0.000 0.455 192 L N -0.849 120.148 121.223 -0.375 0.000 2.109 192 L HA -0.071 4.269 4.340 -0.000 0.000 0.207 192 L C 1.598 178.125 176.870 -0.571 0.000 1.086 192 L CA 1.303 55.764 54.840 -0.633 0.000 0.760 192 L CB -0.115 41.258 42.059 -1.144 0.000 0.910 192 L HN 0.220 nan 8.230 nan 0.000 0.437 193 F N -1.221 118.721 119.950 -0.014 0.000 2.619 193 F HA 0.448 4.975 4.527 -0.000 0.000 0.281 193 F C 1.252 177.045 175.800 -0.012 0.000 1.065 193 F CA 0.182 58.173 58.000 -0.014 0.000 1.304 193 F CB 0.208 39.196 39.000 -0.019 0.000 1.059 193 F HN 0.043 nan 8.300 nan 0.000 0.648 194 G N 0.711 109.586 108.800 0.125 0.000 2.619 194 G HA2 0.252 4.212 3.960 -0.000 0.000 0.686 194 G HA3 0.252 4.212 3.960 -0.000 0.000 0.686 194 G C -0.843 174.096 174.900 0.065 0.000 1.256 194 G CA -0.399 44.741 45.100 0.067 0.000 0.826 194 G HN 0.506 nan 8.290 nan 0.000 0.619 195 S N 0.000 115.723 115.700 0.038 0.000 2.498 195 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 195 S CA 0.000 58.217 58.200 0.029 0.000 1.107 195 S CB 0.000 63.217 63.200 0.029 0.000 0.593 195 S HN 0.000 nan 8.310 nan 0.000 0.517