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 3jsp_1_A DATA FIRST_RESID 2 DATA SEQUENCE KALTARQQEV FDLIRDHISQ TGMPPTRAEI AQRLGFRSPN AAEEHLKALA DATA SEQUENCE RKGVIEIVSG ASRGIRLLQX XXXGLPLVGR VAAGEPLLAQ QHIEGHYQVD DATA SEQUENCE PSLFKPNADF LLRVSGMSMK DIGIMDGDLL AVHKTQDVRN GQVVVARIDD DATA SEQUENCE EVTVARLKKQ GNKVELLPEN SEFKPIVVDL RQQSFTIEGL AVGVIRNG 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.573 176.600 -0.045 0.000 0.988 2 K CA 0.000 56.265 56.287 -0.036 0.000 0.838 2 K CB 0.000 32.479 32.500 -0.035 0.000 1.064 3 A N 3.062 125.859 122.820 -0.039 0.000 2.475 3 A HA 0.373 4.692 4.320 -0.001 0.000 0.239 3 A C -0.025 177.533 177.584 -0.043 0.000 1.087 3 A CA -0.009 52.003 52.037 -0.042 0.000 0.779 3 A CB 0.213 19.196 19.000 -0.028 0.000 1.036 3 A HN 0.627 nan 8.150 nan 0.000 0.506 4 L N 0.808 122.005 121.223 -0.044 0.000 2.325 4 L HA 0.391 4.730 4.340 -0.001 0.000 0.279 4 L C 1.212 178.080 176.870 -0.004 0.000 1.054 4 L CA -0.548 54.273 54.840 -0.032 0.000 0.804 4 L CB 1.562 43.594 42.059 -0.045 0.000 1.200 4 L HN 0.956 nan 8.230 nan 0.000 0.436 5 T N -0.532 114.025 114.554 0.006 0.000 2.813 5 T HA 0.263 4.612 4.350 -0.001 0.000 0.297 5 T C 1.233 175.966 174.700 0.055 0.000 1.036 5 T CA -0.043 62.071 62.100 0.023 0.000 1.044 5 T CB 1.420 70.296 68.868 0.014 0.000 0.993 5 T HN 0.672 nan 8.240 nan 0.000 0.535 6 A N 1.675 124.530 122.820 0.059 0.000 1.883 6 A HA -0.101 4.219 4.320 -0.001 0.000 0.217 6 A C 2.459 180.107 177.584 0.107 0.000 1.186 6 A CA 1.937 54.017 52.037 0.072 0.000 0.624 6 A CB -0.922 18.114 19.000 0.060 0.000 0.822 6 A HN 0.857 nan 8.150 nan 0.000 0.444 7 R N -0.355 120.231 120.500 0.143 0.000 2.148 7 R HA -0.030 4.309 4.340 -0.001 0.000 0.223 7 R C 2.196 178.666 176.300 0.283 0.000 1.088 7 R CA 1.635 57.861 56.100 0.211 0.000 0.985 7 R CB -0.363 30.115 30.300 0.296 0.000 0.880 7 R HN 0.719 nan 8.270 nan 0.000 0.451 8 Q N -1.057 118.902 119.800 0.266 0.000 2.245 8 Q HA -0.125 4.215 4.340 -0.001 0.000 0.201 8 Q C 1.707 177.830 176.000 0.205 0.000 0.955 8 Q CA 1.062 57.026 55.803 0.268 0.000 0.870 8 Q CB 0.113 28.928 28.738 0.128 0.000 0.945 8 Q HN 0.180 nan 8.270 nan 0.000 0.461 9 Q N 1.316 121.208 119.800 0.155 0.000 2.119 9 Q HA -0.160 4.179 4.340 -0.001 0.000 0.201 9 Q C 1.379 177.493 176.000 0.189 0.000 0.972 9 Q CA 1.497 57.395 55.803 0.160 0.000 0.847 9 Q CB 0.126 28.927 28.738 0.105 0.000 0.903 9 Q HN 0.339 nan 8.270 nan 0.000 0.433 10 E N -1.036 119.252 120.200 0.146 0.000 2.023 10 E HA -0.170 4.179 4.350 -0.001 0.000 0.196 10 E C 1.924 178.586 176.600 0.105 0.000 1.003 10 E CA 1.617 58.079 56.400 0.104 0.000 0.809 10 E CB -0.062 29.682 29.700 0.073 0.000 0.755 10 E HN 0.203 nan 8.360 nan 0.000 0.449 11 V N 1.029 121.028 119.914 0.142 0.000 2.282 11 V HA -0.280 3.839 4.120 -0.001 0.000 0.249 11 V C 2.084 178.264 176.094 0.142 0.000 1.057 11 V CA 2.065 64.445 62.300 0.134 0.000 1.032 11 V CB -0.553 31.390 31.823 0.199 0.000 0.645 11 V HN 0.308 nan 8.190 nan 0.000 0.447 12 F N 1.268 121.255 119.950 0.063 0.000 2.171 12 F HA -0.176 4.350 4.527 -0.001 0.000 0.300 12 F C 2.137 177.960 175.800 0.038 0.000 1.090 12 F CA 1.912 59.942 58.000 0.049 0.000 1.293 12 F CB -0.300 38.728 39.000 0.048 0.000 1.013 12 F HN 0.217 nan 8.300 nan 0.000 0.486 13 D N 0.318 120.720 120.400 0.004 0.000 2.224 13 D HA -0.124 4.515 4.640 -0.001 0.000 0.205 13 D C 2.243 178.477 176.300 -0.109 0.000 0.965 13 D CA 0.884 54.829 54.000 -0.090 0.000 0.852 13 D CB -0.322 40.500 40.800 0.037 0.000 0.947 13 D HN 0.352 nan 8.370 nan 0.000 0.494 14 L N 0.753 121.936 121.223 -0.067 0.000 2.027 14 L HA -0.095 4.245 4.340 -0.001 0.000 0.206 14 L C 2.130 178.959 176.870 -0.068 0.000 1.074 14 L CA 1.221 56.024 54.840 -0.061 0.000 0.745 14 L CB -0.278 41.743 42.059 -0.064 0.000 0.898 14 L HN -0.070 nan 8.230 nan 0.000 0.433 15 I N -0.679 119.827 120.570 -0.106 0.000 2.142 15 I HA -0.319 3.850 4.170 -0.001 0.000 0.240 15 I C 2.646 178.688 176.117 -0.126 0.000 1.078 15 I CA 1.554 62.795 61.300 -0.098 0.000 1.343 15 I CB -0.496 37.436 38.000 -0.114 0.000 1.046 15 I HN 0.258 nan 8.210 nan 0.000 0.405 16 R N 1.399 121.725 120.500 -0.289 0.000 2.153 16 R HA -0.248 4.091 4.340 -0.001 0.000 0.252 16 R C 1.593 177.819 176.300 -0.123 0.000 1.158 16 R CA 2.219 58.156 56.100 -0.273 0.000 0.975 16 R CB -0.547 29.500 30.300 -0.421 0.000 0.871 16 R HN 0.364 nan 8.270 nan 0.000 0.450 17 D N -1.038 119.313 120.400 -0.081 0.000 2.106 17 D HA -0.115 4.524 4.640 -0.001 0.000 0.203 17 D C 1.774 178.076 176.300 0.004 0.000 0.977 17 D CA 1.280 55.261 54.000 -0.031 0.000 0.844 17 D CB -0.721 40.069 40.800 -0.017 0.000 1.002 17 D HN 0.369 nan 8.370 nan 0.000 0.461 18 H N 0.608 119.636 119.070 -0.069 0.000 2.353 18 H HA -0.109 4.447 4.556 -0.001 0.000 0.298 18 H C 2.316 177.616 175.328 -0.046 0.000 1.103 18 H CA 1.157 57.174 56.048 -0.053 0.000 1.293 18 H CB -0.106 29.627 29.762 -0.050 0.000 1.372 18 H HN 0.116 nan 8.280 nan 0.000 0.501 19 I N -0.381 120.207 120.570 0.031 0.000 2.226 19 I HA -0.244 3.925 4.170 -0.001 0.000 0.245 19 I C 2.719 178.806 176.117 -0.050 0.000 1.100 19 I CA 1.399 62.690 61.300 -0.016 0.000 1.374 19 I CB -0.212 37.781 38.000 -0.012 0.000 1.057 19 I HN 0.140 nan 8.210 nan 0.000 0.413 20 S N -0.557 115.113 115.700 -0.049 0.000 2.562 20 S HA -0.044 4.425 4.470 -0.001 0.000 0.221 20 S C 1.708 176.271 174.600 -0.062 0.000 0.975 20 S CA 0.795 58.966 58.200 -0.048 0.000 0.918 20 S CB 0.004 63.180 63.200 -0.039 0.000 0.772 20 S HN 0.443 nan 8.310 nan 0.000 0.531 21 Q N -0.543 119.201 119.800 -0.093 0.000 2.402 21 Q HA 0.119 4.458 4.340 -0.001 0.000 0.231 21 Q C 1.454 177.363 176.000 -0.152 0.000 0.888 21 Q CA 1.083 56.820 55.803 -0.110 0.000 0.938 21 Q CB 0.731 29.403 28.738 -0.110 0.000 1.086 21 Q HN 0.686 nan 8.270 nan 0.000 0.543 22 T N -4.967 109.458 114.554 -0.214 0.000 3.058 22 T HA 0.337 4.686 4.350 -0.001 0.000 0.278 22 T C 1.233 175.850 174.700 -0.139 0.000 0.974 22 T CA 0.445 62.410 62.100 -0.225 0.000 0.893 22 T CB 1.038 69.652 68.868 -0.422 0.000 1.138 22 T HN 0.300 nan 8.240 nan 0.000 0.529 23 G N 2.366 111.105 108.800 -0.101 0.000 2.189 23 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.267 23 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.267 23 G C -0.001 174.878 174.900 -0.035 0.000 0.975 23 G CA 0.732 45.798 45.100 -0.056 0.000 0.644 23 G HN 1.071 nan 8.290 nan 0.000 0.537 24 M N -2.559 117.018 119.600 -0.037 0.000 2.465 24 M HA 0.679 5.158 4.480 -0.001 0.000 0.284 24 M C -3.304 173.044 176.300 0.081 0.000 1.212 24 M CA -2.387 52.921 55.300 0.012 0.000 0.910 24 M CB 1.709 34.319 32.600 0.016 0.000 1.725 24 M HN -0.138 nan 8.290 nan 0.000 0.477 25 P HA 0.254 nan 4.420 nan 0.000 0.268 25 P C -2.588 174.810 177.300 0.163 0.000 1.208 25 P CA -0.335 62.833 63.100 0.113 0.000 0.777 25 P CB -0.297 31.437 31.700 0.055 0.000 0.875 26 P HA 0.118 nan 4.420 nan 0.000 0.278 26 P C -0.372 176.885 177.300 -0.072 0.000 1.258 26 P CA -0.186 62.825 63.100 -0.149 0.000 0.811 26 P CB 0.417 31.797 31.700 -0.534 0.000 1.063 27 T N -1.007 113.503 114.554 -0.073 0.000 2.824 27 T HA 0.314 4.663 4.350 -0.001 0.000 0.277 27 T C 1.381 176.059 174.700 -0.037 0.000 0.975 27 T CA -0.413 61.669 62.100 -0.030 0.000 0.966 27 T CB 0.678 69.540 68.868 -0.010 0.000 1.054 27 T HN 0.080 nan 8.240 nan 0.000 0.533 28 R N 0.654 121.152 120.500 -0.004 0.000 2.073 28 R HA 0.100 4.439 4.340 -0.001 0.000 0.234 28 R C 2.771 179.081 176.300 0.017 0.000 1.134 28 R CA 1.870 57.980 56.100 0.017 0.000 0.952 28 R CB -1.516 28.802 30.300 0.029 0.000 0.850 28 R HN 0.851 nan 8.270 nan 0.000 0.433 29 A N 0.694 123.518 122.820 0.007 0.000 1.902 29 A HA -0.204 4.115 4.320 -0.001 0.000 0.217 29 A C 1.965 179.535 177.584 -0.023 0.000 1.181 29 A CA 1.723 53.763 52.037 0.005 0.000 0.623 29 A CB -0.444 18.558 19.000 0.005 0.000 0.818 29 A HN 0.409 nan 8.150 nan 0.000 0.443 30 E N -0.347 119.818 120.200 -0.058 0.000 2.077 30 E HA -0.159 4.190 4.350 -0.001 0.000 0.193 30 E C 1.872 178.380 176.600 -0.153 0.000 0.989 30 E CA 1.288 57.619 56.400 -0.116 0.000 0.800 30 E CB -0.304 29.277 29.700 -0.198 0.000 0.746 30 E HN 0.731 nan 8.360 nan 0.000 0.452 31 I N 1.126 121.617 120.570 -0.130 0.000 2.179 31 I HA -0.282 3.887 4.170 -0.001 0.000 0.242 31 I C 2.599 178.631 176.117 -0.141 0.000 1.088 31 I CA 1.037 62.267 61.300 -0.116 0.000 1.357 31 I CB -0.410 37.579 38.000 -0.018 0.000 1.051 31 I HN 0.079 nan 8.210 nan 0.000 0.409 32 A N 0.247 123.062 122.820 -0.007 0.000 1.883 32 A HA -0.277 4.043 4.320 -0.001 0.000 0.217 32 A C 2.306 179.810 177.584 -0.134 0.000 1.186 32 A CA 1.760 53.816 52.037 0.030 0.000 0.624 32 A CB -0.710 18.382 19.000 0.153 0.000 0.822 32 A HN 0.486 nan 8.150 nan 0.000 0.444 33 Q N -0.888 118.856 119.800 -0.094 0.000 2.020 33 Q HA -0.179 4.160 4.340 -0.001 0.000 0.202 33 Q C 2.426 178.340 176.000 -0.145 0.000 0.982 33 Q CA 1.628 57.375 55.803 -0.094 0.000 0.838 33 Q CB -0.239 28.464 28.738 -0.058 0.000 0.899 33 Q HN 0.620 nan 8.270 nan 0.000 0.423 34 R N 0.123 120.523 120.500 -0.166 0.000 2.120 34 R HA -0.059 4.280 4.340 -0.001 0.000 0.234 34 R C 2.099 178.258 176.300 -0.236 0.000 1.123 34 R CA 0.886 56.889 56.100 -0.163 0.000 0.975 34 R CB -0.059 30.158 30.300 -0.139 0.000 0.866 34 R HN 0.256 nan 8.270 nan 0.000 0.446 35 L N -1.459 119.519 121.223 -0.409 0.000 2.513 35 L HA 0.223 4.562 4.340 -0.001 0.000 0.222 35 L C 1.086 177.597 176.870 -0.597 0.000 1.096 35 L CA 0.435 54.930 54.840 -0.574 0.000 0.857 35 L CB 0.586 42.106 42.059 -0.899 0.000 1.026 35 L HN 0.441 nan 8.230 nan 0.000 0.469 36 G N -0.260 108.249 108.800 -0.486 0.000 2.148 36 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.203 36 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.203 36 G C 0.165 175.013 174.900 -0.087 0.000 0.993 36 G CA -0.647 44.311 45.100 -0.238 0.000 0.661 36 G HN 0.163 nan 8.290 nan 0.000 0.518 37 F N 0.118 120.042 119.950 -0.043 0.000 2.459 37 F HA 0.478 5.005 4.527 0.000 0.000 0.346 37 F C 1.844 177.629 175.800 -0.024 0.000 1.128 37 F CA -0.643 57.335 58.000 -0.037 0.000 1.268 37 F CB 0.650 39.620 39.000 -0.050 0.000 1.161 37 F HN -0.117 nan 8.300 nan 0.000 0.583 38 R N 0.166 120.777 120.500 0.185 0.000 2.362 38 R HA 0.112 4.452 4.340 -0.001 0.000 0.227 38 R C -0.175 176.173 176.300 0.080 0.000 0.905 38 R CA 0.078 56.235 56.100 0.095 0.000 1.067 38 R CB 0.616 30.954 30.300 0.064 0.000 1.078 38 R HN 0.443 nan 8.270 nan 0.000 0.516 39 S N 0.188 115.949 115.700 0.101 0.000 2.614 39 S HA 0.330 4.800 4.470 -0.001 0.000 0.288 39 S C -2.339 172.305 174.600 0.072 0.000 1.137 39 S CA -1.681 56.553 58.200 0.057 0.000 0.992 39 S CB 1.581 64.791 63.200 0.016 0.000 1.026 39 S HN -0.184 nan 8.310 nan 0.000 0.486 40 P HA 0.003 nan 4.420 nan 0.000 0.226 40 P C 1.182 178.506 177.300 0.039 0.000 1.153 40 P CA 0.546 63.688 63.100 0.069 0.000 0.777 40 P CB 0.099 31.827 31.700 0.046 0.000 0.794 41 N N 0.256 118.963 118.700 0.011 0.000 2.223 41 N HA -0.152 4.588 4.740 -0.001 0.000 0.185 41 N C 1.551 177.042 175.510 -0.032 0.000 1.016 41 N CA 1.394 54.441 53.050 -0.006 0.000 0.863 41 N CB -0.688 37.791 38.487 -0.012 0.000 0.983 41 N HN -0.023 nan 8.380 nan 0.000 0.429 42 A N 0.184 122.946 122.820 -0.096 0.000 1.902 42 A HA 0.064 4.383 4.320 -0.001 0.000 0.217 42 A C 2.343 179.835 177.584 -0.153 0.000 1.181 42 A CA 1.810 53.699 52.037 -0.246 0.000 0.623 42 A CB -1.114 17.479 19.000 -0.679 0.000 0.818 42 A HN 0.391 nan 8.150 nan 0.000 0.443 43 A N -0.187 122.624 122.820 -0.015 0.000 1.902 43 A HA -0.135 4.185 4.320 -0.001 0.000 0.217 43 A C 1.958 179.600 177.584 0.098 0.000 1.181 43 A CA 2.114 54.224 52.037 0.121 0.000 0.623 43 A CB -0.490 18.607 19.000 0.162 0.000 0.818 43 A HN 0.574 nan 8.150 nan 0.000 0.443 44 E N 0.236 120.469 120.200 0.056 0.000 2.058 44 E HA -0.222 4.127 4.350 -0.001 0.000 0.194 44 E C 1.842 178.469 176.600 0.044 0.000 0.997 44 E CA 2.072 58.499 56.400 0.044 0.000 0.801 44 E CB -0.288 29.426 29.700 0.023 0.000 0.746 44 E HN 0.677 nan 8.360 nan 0.000 0.450 45 E N -1.418 118.803 120.200 0.035 0.000 2.072 45 E HA -0.127 4.222 4.350 -0.001 0.000 0.190 45 E C 1.974 178.575 176.600 0.001 0.000 0.982 45 E CA 1.045 57.447 56.400 0.004 0.000 0.803 45 E CB -0.139 29.543 29.700 -0.031 0.000 0.755 45 E HN 0.411 nan 8.360 nan 0.000 0.453 46 H N -0.168 118.883 119.070 -0.032 0.000 2.422 46 H HA -0.096 4.459 4.556 -0.001 0.000 0.298 46 H C 1.791 177.140 175.328 0.035 0.000 1.098 46 H CA 1.281 57.331 56.048 0.004 0.000 1.315 46 H CB 0.069 29.848 29.762 0.028 0.000 1.382 46 H HN 0.114 nan 8.280 nan 0.000 0.523 47 L N -0.089 121.223 121.223 0.147 0.000 2.068 47 L HA -0.125 4.214 4.340 -0.001 0.000 0.204 47 L C 2.308 179.214 176.870 0.060 0.000 1.076 47 L CA 1.111 56.013 54.840 0.104 0.000 0.753 47 L CB -0.261 41.851 42.059 0.088 0.000 0.910 47 L HN 0.151 nan 8.230 nan 0.000 0.439 48 K N 0.086 120.508 120.400 0.036 0.000 2.113 48 K HA -0.212 4.107 4.320 -0.001 0.000 0.208 48 K C 2.152 178.751 176.600 -0.001 0.000 1.047 48 K CA 1.453 57.748 56.287 0.013 0.000 0.928 48 K CB -0.218 32.282 32.500 0.000 0.000 0.716 48 K HN 0.318 nan 8.250 nan 0.000 0.446 49 A N 1.206 124.016 122.820 -0.016 0.000 1.873 49 A HA -0.132 4.188 4.320 -0.001 0.000 0.215 49 A C 2.085 179.659 177.584 -0.016 0.000 1.186 49 A CA 1.199 53.214 52.037 -0.038 0.000 0.616 49 A CB -0.595 18.351 19.000 -0.090 0.000 0.823 49 A HN 0.170 nan 8.150 nan 0.000 0.442 50 L N -0.597 120.635 121.223 0.015 0.000 2.079 50 L HA -0.211 4.128 4.340 -0.001 0.000 0.210 50 L C 3.049 179.929 176.870 0.016 0.000 1.081 50 L CA 1.033 55.888 54.840 0.024 0.000 0.752 50 L CB -0.565 41.547 42.059 0.089 0.000 0.896 50 L HN 0.436 nan 8.230 nan 0.000 0.433 51 A N 0.234 123.068 122.820 0.024 0.000 1.902 51 A HA -0.203 4.116 4.320 -0.001 0.000 0.217 51 A C 2.418 180.003 177.584 0.002 0.000 1.181 51 A CA 1.532 53.580 52.037 0.018 0.000 0.623 51 A CB -0.423 18.590 19.000 0.020 0.000 0.818 51 A HN 0.342 nan 8.150 nan 0.000 0.443 52 R N -0.631 119.864 120.500 -0.007 0.000 2.066 52 R HA -0.075 4.264 4.340 -0.001 0.000 0.232 52 R C 1.819 178.106 176.300 -0.022 0.000 1.131 52 R CA 1.573 57.664 56.100 -0.015 0.000 0.955 52 R CB -0.279 30.008 30.300 -0.021 0.000 0.851 52 R HN 0.261 nan 8.270 nan 0.000 0.432 53 K N -0.192 120.191 120.400 -0.029 0.000 2.574 53 K HA 0.007 4.326 4.320 -0.001 0.000 0.193 53 K C 0.721 177.294 176.600 -0.046 0.000 1.035 53 K CA 0.776 57.038 56.287 -0.042 0.000 0.982 53 K CB -0.079 32.387 32.500 -0.057 0.000 0.795 53 K HN 0.460 nan 8.250 nan 0.000 0.491 54 G N 0.367 109.150 108.800 -0.029 0.000 2.249 54 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.273 54 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.273 54 G C 0.684 175.566 174.900 -0.030 0.000 1.036 54 G CA 0.499 45.586 45.100 -0.022 0.000 0.824 54 G HN 0.295 nan 8.290 nan 0.000 0.504 55 V N -2.357 117.531 119.914 -0.044 0.000 3.125 55 V HA 0.608 4.727 4.120 -0.001 0.000 0.249 55 V C 1.343 177.472 176.094 0.058 0.000 1.113 55 V CA 1.281 63.540 62.300 -0.069 0.000 1.106 55 V CB -0.402 31.257 31.823 -0.273 0.000 0.768 55 V HN 1.076 nan 8.190 nan 0.000 0.468 56 I N -1.907 118.710 120.570 0.078 0.000 3.206 56 I HA 0.786 4.956 4.170 -0.001 0.000 0.313 56 I C -0.685 175.472 176.117 0.066 0.000 1.103 56 I CA -0.973 60.395 61.300 0.112 0.000 0.985 56 I CB 2.240 40.331 38.000 0.151 0.000 1.240 56 I HN 0.066 nan 8.210 nan 0.000 0.464 57 E N 2.003 122.240 120.200 0.062 0.000 2.248 57 E HA 0.583 4.932 4.350 -0.001 0.000 0.267 57 E C -1.694 174.932 176.600 0.042 0.000 0.877 57 E CA -0.806 55.620 56.400 0.043 0.000 0.759 57 E CB 2.252 31.973 29.700 0.036 0.000 1.182 57 E HN 0.637 nan 8.360 nan 0.000 0.418 58 I N 4.373 124.963 120.570 0.034 0.000 2.321 58 I HA 0.204 4.373 4.170 -0.001 0.000 0.291 58 I C -0.550 175.581 176.117 0.024 0.000 0.998 58 I CA -0.869 60.449 61.300 0.031 0.000 1.227 58 I CB 1.590 39.607 38.000 0.029 0.000 1.368 58 I HN 0.308 nan 8.210 nan 0.000 0.466 59 V N 5.614 125.543 119.914 0.024 0.000 2.432 59 V HA 0.156 4.276 4.120 -0.001 0.000 0.271 59 V C 0.585 176.689 176.094 0.017 0.000 1.046 59 V CA -0.428 61.883 62.300 0.019 0.000 0.945 59 V CB 0.954 32.789 31.823 0.019 0.000 0.992 59 V HN 0.739 nan 8.190 nan 0.000 0.471 60 S N 4.016 119.724 115.700 0.014 0.000 2.549 60 S HA 0.396 4.865 4.470 -0.001 0.000 0.286 60 S C 1.457 176.064 174.600 0.012 0.000 1.314 60 S CA 0.618 58.825 58.200 0.012 0.000 1.062 60 S CB 0.699 63.905 63.200 0.010 0.000 0.865 60 S HN 1.467 nan 8.310 nan 0.000 0.498 61 G N 2.466 111.273 108.800 0.012 0.000 2.507 61 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.240 61 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.240 61 G C 0.348 175.255 174.900 0.012 0.000 1.119 61 G CA 0.087 45.194 45.100 0.011 0.000 0.664 61 G HN 1.357 nan 8.290 nan 0.000 0.516 62 A N 1.131 123.959 122.820 0.013 0.000 2.484 62 A HA 0.575 4.894 4.320 -0.001 0.000 0.268 62 A C 1.032 178.626 177.584 0.016 0.000 1.114 62 A CA 1.121 53.167 52.037 0.015 0.000 0.780 62 A CB -0.037 18.972 19.000 0.016 0.000 1.061 62 A HN 2.031 nan 8.150 nan 0.000 0.505 63 S N 3.227 118.937 115.700 0.016 0.000 2.533 63 S HA 0.364 4.833 4.470 -0.001 0.000 0.282 63 S C 0.654 175.267 174.600 0.021 0.000 1.304 63 S CA -0.131 58.080 58.200 0.018 0.000 1.063 63 S CB 0.203 63.413 63.200 0.017 0.000 0.881 63 S HN 0.851 nan 8.310 nan 0.000 0.493 64 R N 0.660 121.174 120.500 0.023 0.000 3.878 64 R HA -0.128 4.212 4.340 -0.001 0.000 0.330 64 R C 0.718 177.035 176.300 0.028 0.000 1.186 64 R CA 0.706 56.823 56.100 0.028 0.000 0.885 64 R CB -2.359 27.964 30.300 0.038 0.000 1.377 64 R HN 0.945 nan 8.270 nan 0.000 0.523 65 G N 1.123 109.938 108.800 0.025 0.000 3.284 65 G HA2 0.342 4.302 3.960 -0.001 0.000 0.251 65 G HA3 0.342 4.302 3.960 -0.001 0.000 0.251 65 G C 0.167 175.085 174.900 0.031 0.000 0.913 65 G CA -0.234 44.881 45.100 0.026 0.000 1.947 65 G HN 0.252 nan 8.290 nan 0.000 0.635 66 I N 0.573 121.163 120.570 0.034 0.000 2.359 66 I HA 0.329 4.498 4.170 -0.001 0.000 0.284 66 I C 0.364 176.507 176.117 0.045 0.000 1.018 66 I CA -0.657 60.668 61.300 0.043 0.000 1.173 66 I CB 1.466 39.492 38.000 0.043 0.000 1.326 66 I HN 0.065 nan 8.210 nan 0.000 0.462 67 R N 6.289 126.818 120.500 0.049 0.000 2.346 67 R HA 0.602 4.941 4.340 -0.001 0.000 0.311 67 R C -0.781 175.562 176.300 0.072 0.000 0.983 67 R CA -0.685 55.445 56.100 0.050 0.000 0.880 67 R CB 1.135 31.459 30.300 0.040 0.000 1.100 67 R HN 0.570 nan 8.270 nan 0.000 0.453 68 L N 5.158 126.427 121.223 0.078 0.000 2.417 68 L HA 0.231 4.570 4.340 -0.001 0.000 0.268 68 L C 0.098 177.032 176.870 0.107 0.000 1.158 68 L CA -0.216 54.699 54.840 0.124 0.000 0.819 68 L CB 0.706 42.834 42.059 0.114 0.000 1.112 68 L HN 0.535 nan 8.230 nan 0.000 0.458 69 L N 2.906 124.205 121.223 0.127 0.000 2.637 69 L HA 0.321 4.660 4.340 -0.001 0.000 0.241 69 L C 0.457 177.373 176.870 0.075 0.000 1.398 69 L CA -0.223 54.664 54.840 0.078 0.000 0.895 69 L CB 0.559 42.648 42.059 0.050 0.000 1.183 69 L HN 0.797 nan 8.230 nan 0.000 0.497 76 L N 1.564 122.860 121.223 0.122 0.000 2.452 76 L HA 0.470 4.810 4.340 -0.001 0.000 0.267 76 L C -2.006 174.861 176.870 -0.004 0.000 1.188 76 L CA -1.425 53.458 54.840 0.072 0.000 0.821 76 L CB 1.053 43.135 42.059 0.037 0.000 1.102 76 L HN 0.307 nan 8.230 nan 0.000 0.470 77 P HA 0.345 nan 4.420 nan 0.000 0.298 77 P C -1.407 175.736 177.300 -0.262 0.000 1.341 77 P CA -0.805 62.031 63.100 -0.441 0.000 0.988 77 P CB 2.204 33.536 31.700 -0.613 0.000 1.265 78 L N 3.247 124.259 121.223 -0.350 0.000 2.264 78 L HA 0.400 4.739 4.340 -0.001 0.000 0.287 78 L C -0.570 176.216 176.870 -0.140 0.000 1.039 78 L CA -0.793 53.912 54.840 -0.225 0.000 0.829 78 L CB 0.724 42.574 42.059 -0.348 0.000 1.211 78 L HN 0.118 nan 8.230 nan 0.000 0.427 79 V N 6.348 126.239 119.914 -0.037 0.000 2.529 79 V HA 0.481 4.600 4.120 -0.001 0.000 0.292 79 V C 1.068 177.153 176.094 -0.016 0.000 1.028 79 V CA 0.357 62.636 62.300 -0.034 0.000 1.074 79 V CB 0.474 32.290 31.823 -0.012 0.000 0.958 79 V HN 0.976 nan 8.190 nan 0.000 0.481 80 G N 6.098 114.903 108.800 0.007 0.000 2.483 80 G HA2 0.220 4.179 3.960 -0.001 0.000 0.248 80 G HA3 0.220 4.179 3.960 -0.001 0.000 0.248 80 G C 0.075 175.000 174.900 0.042 0.000 1.248 80 G CA -0.529 44.594 45.100 0.039 0.000 0.838 80 G HN 1.044 nan 8.290 nan 0.000 0.566 81 R N 0.815 121.337 120.500 0.036 0.000 2.585 81 R HA 0.146 4.485 4.340 -0.001 0.000 0.275 81 R C -0.796 175.537 176.300 0.056 0.000 1.018 81 R CA -0.084 56.032 56.100 0.026 0.000 1.072 81 R CB 0.272 30.587 30.300 0.024 0.000 0.953 81 R HN 0.170 nan 8.270 nan 0.000 0.419 82 V N 4.322 124.235 119.914 -0.001 0.000 2.417 82 V HA 0.378 4.497 4.120 -0.001 0.000 0.291 82 V C 0.347 176.419 176.094 -0.036 0.000 1.024 82 V CA -0.826 61.440 62.300 -0.057 0.000 0.861 82 V CB 1.320 32.984 31.823 -0.266 0.000 0.985 82 V HN 0.986 nan 8.190 nan 0.000 0.436 83 A N 3.953 126.804 122.820 0.052 0.000 2.498 83 A HA 0.647 4.966 4.320 -0.001 0.000 0.239 83 A C 0.814 178.383 177.584 -0.026 0.000 1.068 83 A CA 0.367 52.437 52.037 0.054 0.000 0.766 83 A CB 0.191 19.278 19.000 0.146 0.000 1.003 83 A HN 1.450 nan 8.150 nan 0.000 0.497 84 A N 1.053 123.862 122.820 -0.018 0.000 2.483 84 A HA 0.502 4.821 4.320 -0.001 0.000 0.238 84 A C 1.606 179.171 177.584 -0.032 0.000 1.070 84 A CA 0.692 52.708 52.037 -0.036 0.000 0.770 84 A CB -0.541 18.446 19.000 -0.021 0.000 1.008 84 A HN 2.766 nan 8.150 nan 0.000 0.497 85 G N 0.725 109.496 108.800 -0.048 0.000 2.176 85 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.253 85 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.253 85 G C -0.090 174.779 174.900 -0.050 0.000 0.979 85 G CA 0.484 45.560 45.100 -0.039 0.000 0.641 85 G HN 0.893 nan 8.290 nan 0.000 0.530 86 E N 1.151 121.293 120.200 -0.097 0.000 2.158 86 E HA 0.363 4.713 4.350 -0.001 0.000 0.271 86 E C -1.807 174.667 176.600 -0.210 0.000 0.911 86 E CA -1.874 54.448 56.400 -0.131 0.000 0.767 86 E CB 2.690 32.311 29.700 -0.133 0.000 1.120 86 E HN 0.203 nan 8.360 nan 0.000 0.405 87 P HA -0.091 nan 4.420 nan 0.000 0.231 87 P C 1.186 178.362 177.300 -0.206 0.000 1.257 87 P CA -0.125 62.880 63.100 -0.158 0.000 0.656 87 P CB 0.328 31.959 31.700 -0.115 0.000 0.993 88 L N -0.947 120.153 121.223 -0.204 0.000 2.027 88 L HA 0.048 4.387 4.340 -0.001 0.000 0.206 88 L C 1.972 178.619 176.870 -0.373 0.000 1.074 88 L CA 1.504 56.183 54.840 -0.269 0.000 0.745 88 L CB -1.537 40.357 42.059 -0.275 0.000 0.898 88 L HN 0.255 nan 8.230 nan 0.000 0.433 89 L N -2.411 118.595 121.223 -0.361 0.000 4.885 89 L HA -0.208 4.131 4.340 -0.001 0.000 0.404 89 L C 0.491 177.265 176.870 -0.160 0.000 0.970 89 L CA 0.036 54.720 54.840 -0.260 0.000 1.426 89 L CB -1.588 40.307 42.059 -0.273 0.000 1.934 89 L HN 0.411 nan 8.230 nan 0.000 0.613 90 A N 1.202 123.896 122.820 -0.210 0.000 2.511 90 A HA 0.356 4.675 4.320 -0.001 0.000 0.242 90 A C 0.698 178.363 177.584 0.135 0.000 1.069 90 A CA 0.595 52.539 52.037 -0.154 0.000 0.763 90 A CB 0.157 18.806 19.000 -0.585 0.000 1.001 90 A HN 0.517 nan 8.150 nan 0.000 0.498 91 Q N 1.734 121.643 119.800 0.182 0.000 2.327 91 Q HA 0.411 4.750 4.340 -0.001 0.000 0.254 91 Q C 0.305 176.368 176.000 0.104 0.000 0.952 91 Q CA 0.027 55.907 55.803 0.129 0.000 0.884 91 Q CB 0.861 29.628 28.738 0.049 0.000 1.224 91 Q HN 0.929 nan 8.270 nan 0.000 0.422 92 Q N -0.095 119.722 119.800 0.029 0.000 2.347 92 Q HA -0.319 4.021 4.340 -0.001 0.000 0.159 92 Q C 0.257 176.190 176.000 -0.112 0.000 0.568 92 Q CA 1.647 57.417 55.803 -0.055 0.000 1.340 92 Q CB -1.494 27.176 28.738 -0.112 0.000 1.236 92 Q HN 1.024 nan 8.270 nan 0.000 0.988 93 H N 0.408 119.454 119.070 -0.040 0.000 2.389 93 H HA 0.034 4.589 4.556 -0.001 0.000 0.299 93 H C 1.923 177.215 175.328 -0.060 0.000 1.081 93 H CA 1.501 57.520 56.048 -0.048 0.000 1.345 93 H CB -0.093 29.633 29.762 -0.060 0.000 1.393 93 H HN 0.433 nan 8.280 nan 0.000 0.520 94 I N 0.344 120.941 120.570 0.045 0.000 2.151 94 I HA -0.377 3.792 4.170 -0.001 0.000 0.243 94 I C 1.216 177.288 176.117 -0.075 0.000 1.080 94 I CA 1.965 63.235 61.300 -0.050 0.000 1.339 94 I CB 0.235 38.168 38.000 -0.112 0.000 1.039 94 I HN 0.400 nan 8.210 nan 0.000 0.409 95 E N -0.087 120.089 120.200 -0.040 0.000 4.217 95 E HA -0.138 4.211 4.350 -0.001 0.000 0.365 95 E C 0.047 176.623 176.600 -0.039 0.000 0.647 95 E CA 0.837 57.215 56.400 -0.037 0.000 1.399 95 E CB -1.466 28.206 29.700 -0.046 0.000 1.766 95 E HN 0.853 nan 8.360 nan 0.000 0.394 96 G N -1.484 107.287 108.800 -0.048 0.000 2.345 96 G HA2 0.392 4.352 3.960 -0.001 0.000 0.310 96 G HA3 0.392 4.352 3.960 -0.001 0.000 0.310 96 G C -1.748 173.077 174.900 -0.124 0.000 1.476 96 G CA -0.436 44.680 45.100 0.027 0.000 0.978 96 G HN 0.139 nan 8.290 nan 0.000 0.656 97 H N -0.379 118.626 119.070 -0.107 0.000 2.589 97 H HA 0.525 5.080 4.556 -0.001 0.000 0.335 97 H C -0.958 174.440 175.328 0.118 0.000 1.019 97 H CA -0.396 55.620 56.048 -0.054 0.000 1.213 97 H CB 1.121 30.893 29.762 0.015 0.000 1.472 97 H HN 0.510 nan 8.280 nan 0.000 0.508 98 Y N 1.750 122.112 120.300 0.104 0.000 2.353 98 Y HA 0.144 4.693 4.550 -0.001 0.000 0.340 98 Y C 0.731 176.679 175.900 0.080 0.000 0.972 98 Y CA -0.797 57.349 58.100 0.078 0.000 1.157 98 Y CB 1.366 39.855 38.460 0.049 0.000 1.157 98 Y HN 0.501 nan 8.280 nan 0.000 0.495 99 Q N 4.494 124.435 119.800 0.235 0.000 3.004 99 Q HA 0.173 4.513 4.340 -0.001 0.000 0.256 99 Q C -0.511 175.564 176.000 0.125 0.000 1.387 99 Q CA -0.261 55.635 55.803 0.155 0.000 0.962 99 Q CB -0.068 28.741 28.738 0.118 0.000 1.676 99 Q HN 0.580 nan 8.270 nan 0.000 0.568 100 V N 0.593 120.590 119.914 0.138 0.000 3.665 100 V HA 0.153 4.273 4.120 -0.001 0.000 0.279 100 V C 0.443 176.606 176.094 0.114 0.000 1.000 100 V CA -0.565 61.812 62.300 0.129 0.000 0.935 100 V CB 1.035 32.958 31.823 0.167 0.000 1.240 100 V HN 0.533 nan 8.190 nan 0.000 0.418 101 D N 0.370 120.846 120.400 0.127 0.000 2.359 101 D HA 0.280 4.919 4.640 -0.001 0.000 0.230 101 D C -1.945 174.449 176.300 0.156 0.000 1.118 101 D CA -1.604 52.461 54.000 0.108 0.000 0.844 101 D CB 2.085 42.927 40.800 0.070 0.000 1.059 101 D HN 0.161 nan 8.370 nan 0.000 0.493 102 P HA -0.079 nan 4.420 nan 0.000 0.217 102 P C 1.147 178.520 177.300 0.122 0.000 1.151 102 P CA 0.706 63.876 63.100 0.117 0.000 0.828 102 P CB 0.157 31.900 31.700 0.072 0.000 0.788 103 S N -1.421 114.327 115.700 0.079 0.000 2.660 103 S HA 0.042 4.512 4.470 -0.001 0.000 0.223 103 S C 1.652 176.273 174.600 0.034 0.000 0.963 103 S CA -0.070 58.157 58.200 0.046 0.000 0.932 103 S CB -1.357 61.856 63.200 0.022 0.000 0.775 103 S HN 0.049 nan 8.310 nan 0.000 0.531 104 L N -0.180 121.079 121.223 0.060 0.000 2.023 104 L HA 0.252 4.591 4.340 -0.001 0.000 0.205 104 L C 0.324 177.096 176.870 -0.164 0.000 1.073 104 L CA 1.027 55.820 54.840 -0.078 0.000 0.745 104 L CB -0.069 41.911 42.059 -0.133 0.000 0.900 104 L HN 0.251 nan 8.230 nan 0.000 0.435 105 F N 0.016 119.946 119.950 -0.034 0.000 2.375 105 F HA 0.358 4.884 4.527 -0.001 0.000 0.313 105 F C 0.269 176.034 175.800 -0.059 0.000 1.176 105 F CA -0.273 57.702 58.000 -0.043 0.000 1.142 105 F CB 0.463 39.435 39.000 -0.047 0.000 1.275 105 F HN -0.218 nan 8.300 nan 0.000 0.544 106 K N 1.525 122.009 120.400 0.139 0.000 2.652 106 K HA 0.402 4.721 4.320 -0.001 0.000 0.249 106 K C -2.831 173.782 176.600 0.022 0.000 0.986 106 K CA -1.669 54.638 56.287 0.033 0.000 0.867 106 K CB 1.406 33.912 32.500 0.009 0.000 1.201 106 K HN 0.254 nan 8.250 nan 0.000 0.450 107 P HA 0.113 nan 4.420 nan 0.000 0.274 107 P C -0.943 176.204 177.300 -0.254 0.000 1.256 107 P CA -0.478 62.507 63.100 -0.191 0.000 0.795 107 P CB 0.428 31.920 31.700 -0.346 0.000 1.038 108 N N -0.239 118.286 118.700 -0.292 0.000 2.359 108 N HA 0.181 4.920 4.740 -0.001 0.000 0.261 108 N C -0.031 175.375 175.510 -0.172 0.000 1.267 108 N CA -0.338 52.615 53.050 -0.161 0.000 0.864 108 N CB 0.194 38.616 38.487 -0.108 0.000 1.063 108 N HN 0.467 nan 8.380 nan 0.000 0.474 109 A N 2.211 124.988 122.820 -0.072 0.000 2.388 109 A HA 0.081 4.400 4.320 -0.001 0.000 0.257 109 A C 0.383 177.947 177.584 -0.032 0.000 1.095 109 A CA -0.318 51.642 52.037 -0.128 0.000 0.791 109 A CB 0.496 19.272 19.000 -0.374 0.000 1.029 109 A HN 0.698 nan 8.150 nan 0.000 0.489 110 D N 0.100 120.506 120.400 0.009 0.000 2.394 110 D HA 0.228 4.867 4.640 -0.001 0.000 0.226 110 D C 0.049 176.460 176.300 0.185 0.000 0.990 110 D CA 1.439 55.522 54.000 0.139 0.000 0.902 110 D CB 0.217 41.179 40.800 0.270 0.000 1.038 110 D HN 0.599 nan 8.370 nan 0.000 0.499 111 F N -0.935 118.972 119.950 -0.072 0.000 2.711 111 F HA 0.544 5.071 4.527 -0.001 0.000 0.313 111 F C -1.958 173.761 175.800 -0.135 0.000 1.141 111 F CA -1.408 56.529 58.000 -0.105 0.000 0.941 111 F CB 0.953 39.892 39.000 -0.102 0.000 1.349 111 F HN -0.387 nan 8.300 nan 0.000 0.464 112 L N 2.934 124.140 121.223 -0.028 0.000 2.307 112 L HA 0.655 4.994 4.340 -0.001 0.000 0.284 112 L C -1.063 175.829 176.870 0.036 0.000 1.023 112 L CA -1.070 53.697 54.840 -0.123 0.000 0.810 112 L CB 1.728 43.730 42.059 -0.094 0.000 1.231 112 L HN 0.708 nan 8.230 nan 0.000 0.423 113 L N 3.454 124.654 121.223 -0.038 0.000 2.322 113 L HA 0.485 4.825 4.340 -0.001 0.000 0.281 113 L C -0.043 176.822 176.870 -0.008 0.000 1.014 113 L CA -0.313 54.555 54.840 0.046 0.000 0.815 113 L CB 1.491 43.600 42.059 0.083 0.000 1.247 113 L HN 0.523 nan 8.230 nan 0.000 0.421 114 R N 4.090 124.590 120.500 0.001 0.000 2.345 114 R HA 0.377 4.716 4.340 -0.001 0.000 0.331 114 R C -0.749 175.549 176.300 -0.004 0.000 1.067 114 R CA -0.411 55.688 56.100 -0.002 0.000 0.962 114 R CB 0.199 30.500 30.300 0.002 0.000 0.987 114 R HN 0.685 nan 8.270 nan 0.000 0.451 115 V N 2.981 122.888 119.914 -0.012 0.000 3.139 115 V HA 0.008 4.127 4.120 -0.001 0.000 0.307 115 V C 0.540 176.628 176.094 -0.011 0.000 1.095 115 V CA 0.372 62.660 62.300 -0.019 0.000 1.160 115 V CB 1.514 33.320 31.823 -0.028 0.000 1.003 115 V HN 0.778 nan 8.190 nan 0.000 0.489 116 S N 1.879 117.568 115.700 -0.017 0.000 2.620 116 S HA 0.682 5.151 4.470 -0.001 0.000 0.244 116 S C -0.342 174.252 174.600 -0.010 0.000 1.192 116 S CA 0.393 58.590 58.200 -0.005 0.000 1.148 116 S CB 0.118 63.320 63.200 0.004 0.000 1.106 116 S HN 1.869 nan 8.310 nan 0.000 0.474 117 G N 3.705 112.501 108.800 -0.007 0.000 2.357 117 G HA2 0.087 4.047 3.960 -0.001 0.000 0.643 117 G HA3 0.087 4.047 3.960 -0.001 0.000 0.643 117 G C -0.373 174.492 174.900 -0.058 0.000 1.358 117 G CA -0.678 44.421 45.100 -0.002 0.000 0.986 117 G HN 0.464 nan 8.290 nan 0.000 0.620 118 M N 1.856 121.433 119.600 -0.037 0.000 2.637 118 M HA 0.205 4.685 4.480 -0.001 0.000 0.286 118 M C 2.128 178.207 176.300 -0.368 0.000 1.246 118 M CA 0.515 55.776 55.300 -0.064 0.000 0.978 118 M CB -0.637 32.036 32.600 0.122 0.000 1.417 118 M HN 0.862 nan 8.290 nan 0.000 0.487 119 S N -0.322 114.919 115.700 -0.766 0.000 2.406 119 S HA 0.029 4.498 4.470 -0.001 0.000 0.228 119 S C 1.331 175.659 174.600 -0.454 0.000 1.020 119 S CA 0.666 58.187 58.200 -1.132 0.000 0.965 119 S CB 0.037 62.627 63.200 -1.016 0.000 0.798 119 S HN 0.428 nan 8.310 nan 0.000 0.488 120 M N 1.283 120.722 119.600 -0.269 0.000 2.771 120 M HA 0.385 4.864 4.480 -0.001 0.000 0.341 120 M C 1.242 177.489 176.300 -0.087 0.000 1.226 120 M CA -0.102 55.114 55.300 -0.140 0.000 0.955 120 M CB 0.011 32.547 32.600 -0.106 0.000 1.318 120 M HN 0.410 nan 8.290 nan 0.000 0.514 121 K N 1.336 121.685 120.400 -0.084 0.000 2.002 121 K HA -0.181 4.138 4.320 -0.001 0.000 0.209 121 K C 0.570 177.163 176.600 -0.013 0.000 1.048 121 K CA 1.877 58.145 56.287 -0.032 0.000 0.930 121 K CB 0.279 32.778 32.500 -0.002 0.000 0.714 121 K HN 0.160 nan 8.250 nan 0.000 0.438 122 D N 0.495 120.890 120.400 -0.008 0.000 2.384 122 D HA -0.097 4.542 4.640 -0.001 0.000 0.222 122 D C 1.258 177.558 176.300 -0.001 0.000 0.976 122 D CA 0.907 54.909 54.000 0.003 0.000 0.915 122 D CB -0.016 40.791 40.800 0.011 0.000 0.896 122 D HN 0.566 nan 8.370 nan 0.000 0.523 123 I N -5.564 115.002 120.570 -0.008 0.000 4.009 123 I HA 0.444 4.614 4.170 -0.001 0.000 0.331 123 I C 1.088 177.203 176.117 -0.004 0.000 1.462 123 I CA -0.193 61.104 61.300 -0.005 0.000 1.117 123 I CB 0.434 38.429 38.000 -0.007 0.000 1.091 123 I HN -0.074 nan 8.210 nan 0.000 0.410 124 G N 2.312 111.109 108.800 -0.004 0.000 2.132 124 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.234 124 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.234 124 G C -0.044 174.854 174.900 -0.003 0.000 0.989 124 G CA 0.008 45.108 45.100 -0.000 0.000 0.676 124 G HN 0.463 nan 8.290 nan 0.000 0.522 125 I N 2.062 122.623 120.570 -0.014 0.000 2.291 125 I HA 0.406 4.575 4.170 -0.001 0.000 0.290 125 I C 0.412 176.512 176.117 -0.027 0.000 1.050 125 I CA -0.390 60.897 61.300 -0.022 0.000 1.245 125 I CB 0.758 38.736 38.000 -0.036 0.000 1.405 125 I HN -0.014 nan 8.210 nan 0.000 0.478 126 M N 4.091 123.682 119.600 -0.014 0.000 2.508 126 M HA 0.262 4.741 4.480 -0.001 0.000 0.327 126 M C -0.260 176.037 176.300 -0.006 0.000 1.160 126 M CA -0.947 54.348 55.300 -0.008 0.000 0.980 126 M CB 1.218 33.821 32.600 0.005 0.000 1.693 126 M HN 0.349 nan 8.290 nan 0.000 0.452 127 D N 1.637 122.035 120.400 -0.002 0.000 2.536 127 D HA 0.244 4.883 4.640 -0.001 0.000 0.260 127 D C 1.150 177.457 176.300 0.011 0.000 1.270 127 D CA 2.060 56.063 54.000 0.004 0.000 0.934 127 D CB 0.054 40.865 40.800 0.018 0.000 1.129 127 D HN 0.878 nan 8.370 nan 0.000 0.533 128 G N 3.303 112.109 108.800 0.009 0.000 2.192 128 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.193 128 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.193 128 G C -0.088 174.825 174.900 0.021 0.000 0.999 128 G CA -0.155 44.955 45.100 0.017 0.000 0.659 128 G HN 0.573 nan 8.290 nan 0.000 0.503 129 D N 0.714 121.122 120.400 0.013 0.000 2.414 129 D HA 0.390 5.029 4.640 -0.001 0.000 0.242 129 D C 1.107 177.415 176.300 0.013 0.000 1.129 129 D CA 0.120 54.130 54.000 0.017 0.000 0.885 129 D CB 0.809 41.615 40.800 0.009 0.000 1.198 129 D HN 0.301 nan 8.370 nan 0.000 0.437 130 L N 2.591 123.829 121.223 0.026 0.000 2.295 130 L HA 0.175 4.514 4.340 -0.001 0.000 0.288 130 L C 0.187 177.040 176.870 -0.028 0.000 1.079 130 L CA -0.800 54.046 54.840 0.011 0.000 0.830 130 L CB 0.152 42.243 42.059 0.054 0.000 1.200 130 L HN 0.128 nan 8.230 nan 0.000 0.438 131 L N 3.881 125.065 121.223 -0.066 0.000 2.367 131 L HA 0.450 4.789 4.340 -0.001 0.000 0.275 131 L C 0.463 177.195 176.870 -0.231 0.000 1.129 131 L CA 0.285 55.053 54.840 -0.119 0.000 0.839 131 L CB 1.064 43.055 42.059 -0.114 0.000 1.133 131 L HN 0.651 nan 8.230 nan 0.000 0.453 132 A N 5.369 127.999 122.820 -0.318 0.000 2.331 132 A HA 0.681 5.001 4.320 -0.001 0.000 0.283 132 A C -0.857 176.424 177.584 -0.505 0.000 1.142 132 A CA -0.444 51.272 52.037 -0.535 0.000 0.812 132 A CB 0.579 18.963 19.000 -1.025 0.000 1.074 132 A HN 0.580 nan 8.150 nan 0.000 0.497 133 V N 2.511 122.047 119.914 -0.630 0.000 2.760 133 V HA 0.324 4.443 4.120 -0.001 0.000 0.309 133 V C -0.858 174.978 176.094 -0.430 0.000 1.077 133 V CA -0.594 61.329 62.300 -0.628 0.000 0.910 133 V CB 1.832 33.005 31.823 -1.084 0.000 1.008 133 V HN 1.008 nan 8.190 nan 0.000 0.424 134 H N 3.719 122.620 119.070 -0.281 0.000 2.581 134 H HA 0.390 4.945 4.556 -0.001 0.000 0.308 134 H C -0.087 175.224 175.328 -0.028 0.000 1.040 134 H CA -0.549 55.428 56.048 -0.120 0.000 1.231 134 H CB 0.930 30.651 29.762 -0.069 0.000 1.396 134 H HN 0.651 nan 8.280 nan 0.000 0.467 135 K N 4.824 125.160 120.400 -0.108 0.000 2.402 135 K HA 0.213 4.532 4.320 -0.001 0.000 0.285 135 K C -0.742 175.670 176.600 -0.312 0.000 1.054 135 K CA 0.384 56.632 56.287 -0.065 0.000 1.001 135 K CB 0.083 32.658 32.500 0.125 0.000 0.946 135 K HN 0.749 nan 8.250 nan 0.000 0.473 136 T N 2.810 117.223 114.554 -0.234 0.000 2.786 136 T HA 0.171 4.521 4.350 -0.001 0.000 0.316 136 T C -0.569 174.080 174.700 -0.085 0.000 1.503 136 T CA -0.549 61.433 62.100 -0.197 0.000 1.019 136 T CB 1.598 70.294 68.868 -0.287 0.000 1.415 136 T HN 0.601 nan 8.240 nan 0.000 0.496 137 Q N 0.539 120.312 119.800 -0.046 0.000 2.280 137 Q HA 0.267 4.606 4.340 -0.001 0.000 0.228 137 Q C -0.341 175.663 176.000 0.007 0.000 0.857 137 Q CA 0.020 55.818 55.803 -0.009 0.000 0.939 137 Q CB 0.544 29.283 28.738 0.001 0.000 1.114 137 Q HN 0.565 nan 8.270 nan 0.000 0.514 138 D N 1.190 121.589 120.400 -0.002 0.000 2.517 138 D HA 0.157 4.797 4.640 -0.001 0.000 0.220 138 D C -0.857 175.452 176.300 0.016 0.000 1.158 138 D CA -0.391 53.616 54.000 0.012 0.000 0.992 138 D CB 0.409 41.218 40.800 0.014 0.000 1.058 138 D HN -0.031 nan 8.370 nan 0.000 0.516 139 V N 1.280 121.208 119.914 0.023 0.000 2.378 139 V HA 0.590 4.709 4.120 -0.001 0.000 0.288 139 V C 0.413 176.524 176.094 0.030 0.000 1.016 139 V CA -1.122 61.194 62.300 0.027 0.000 0.840 139 V CB 1.197 33.037 31.823 0.029 0.000 0.994 139 V HN 0.193 nan 8.190 nan 0.000 0.431 140 R N 3.082 123.598 120.500 0.026 0.000 2.774 140 R HA 0.271 4.610 4.340 -0.001 0.000 0.269 140 R C 0.210 176.522 176.300 0.021 0.000 1.068 140 R CA -0.328 55.784 56.100 0.021 0.000 1.180 140 R CB 0.272 30.584 30.300 0.019 0.000 1.077 140 R HN 0.822 nan 8.270 nan 0.000 0.513 141 N N -0.048 118.661 118.700 0.015 0.000 2.441 141 N HA 0.109 4.848 4.740 -0.001 0.000 0.251 141 N C 0.964 176.483 175.510 0.014 0.000 1.242 141 N CA 1.466 54.523 53.050 0.013 0.000 0.898 141 N CB 1.008 39.498 38.487 0.005 0.000 1.100 141 N HN 0.737 nan 8.380 nan 0.000 0.443 142 G N 0.541 109.349 108.800 0.014 0.000 2.317 142 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.227 142 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.227 142 G C 0.096 175.005 174.900 0.015 0.000 1.042 142 G CA -0.071 45.036 45.100 0.013 0.000 0.623 142 G HN 0.595 nan 8.290 nan 0.000 0.509 143 Q N 0.116 119.927 119.800 0.018 0.000 2.471 143 Q HA 0.532 4.872 4.340 -0.001 0.000 0.223 143 Q C 0.084 176.094 176.000 0.017 0.000 1.045 143 Q CA -0.068 55.746 55.803 0.018 0.000 0.956 143 Q CB 1.549 30.301 28.738 0.022 0.000 1.249 143 Q HN 0.241 nan 8.270 nan 0.000 0.549 144 V N 1.429 121.349 119.914 0.011 0.000 2.427 144 V HA 0.409 4.529 4.120 -0.001 0.000 0.286 144 V C -0.332 175.761 176.094 -0.001 0.000 1.034 144 V CA -0.427 61.875 62.300 0.003 0.000 0.893 144 V CB 1.462 33.281 31.823 -0.007 0.000 0.982 144 V HN 0.477 nan 8.190 nan 0.000 0.452 145 V N 5.606 125.522 119.914 0.002 0.000 2.962 145 V HA 0.596 4.715 4.120 -0.001 0.000 0.313 145 V C -0.716 175.365 176.094 -0.021 0.000 1.099 145 V CA -0.471 61.828 62.300 -0.001 0.000 0.971 145 V CB 2.781 34.624 31.823 0.033 0.000 1.028 145 V HN 0.585 nan 8.190 nan 0.000 0.430 146 V N 5.872 125.765 119.914 -0.034 0.000 2.318 146 V HA 0.789 4.908 4.120 -0.001 0.000 0.271 146 V C 0.527 176.573 176.094 -0.081 0.000 1.030 146 V CA 0.232 62.506 62.300 -0.043 0.000 0.844 146 V CB 0.548 32.365 31.823 -0.011 0.000 1.015 146 V HN 1.078 nan 8.190 nan 0.000 0.460 147 A N 5.206 127.937 122.820 -0.148 0.000 2.309 147 A HA 0.960 5.279 4.320 -0.001 0.000 0.317 147 A C -0.094 177.272 177.584 -0.363 0.000 1.134 147 A CA -0.959 50.868 52.037 -0.350 0.000 0.866 147 A CB 1.425 20.111 19.000 -0.524 0.000 1.329 147 A HN 0.716 nan 8.150 nan 0.000 0.477 148 R N 0.716 120.894 120.500 -0.538 0.000 2.625 148 R HA 0.451 4.790 4.340 -0.001 0.000 0.286 148 R C -1.796 174.307 176.300 -0.328 0.000 1.406 148 R CA -0.222 55.678 56.100 -0.333 0.000 1.052 148 R CB 0.442 30.607 30.300 -0.225 0.000 1.203 148 R HN 0.666 nan 8.270 nan 0.000 0.502 149 I N 4.562 125.006 120.570 -0.211 0.000 2.363 149 I HA 0.113 4.283 4.170 -0.001 0.000 0.292 149 I C -0.272 175.827 176.117 -0.030 0.000 1.075 149 I CA -0.207 61.059 61.300 -0.057 0.000 1.333 149 I CB 0.932 38.953 38.000 0.035 0.000 1.415 149 I HN 0.635 nan 8.210 nan 0.000 0.502 150 D N 5.442 125.834 120.400 -0.013 0.000 2.812 150 D HA -0.206 4.433 4.640 -0.001 0.000 0.237 150 D C 0.141 176.421 176.300 -0.033 0.000 1.162 150 D CA 0.939 54.932 54.000 -0.011 0.000 0.740 150 D CB -0.936 39.868 40.800 0.006 0.000 1.000 150 D HN 0.752 nan 8.370 nan 0.000 0.416 151 D N -1.257 119.110 120.400 -0.055 0.000 3.070 151 D HA -0.261 4.378 4.640 -0.001 0.000 0.220 151 D C 0.290 176.546 176.300 -0.073 0.000 1.176 151 D CA 1.473 55.432 54.000 -0.069 0.000 0.924 151 D CB -0.863 39.903 40.800 -0.056 0.000 1.124 151 D HN 0.752 nan 8.370 nan 0.000 0.411 152 E N 0.854 121.013 120.200 -0.069 0.000 2.376 152 E HA 0.315 4.665 4.350 -0.001 0.000 0.236 152 E C -0.272 176.284 176.600 -0.073 0.000 0.962 152 E CA -0.502 55.864 56.400 -0.056 0.000 0.768 152 E CB 0.802 30.483 29.700 -0.030 0.000 1.236 152 E HN -0.129 nan 8.360 nan 0.000 0.431 153 V N 4.093 123.960 119.914 -0.079 0.000 2.555 153 V HA -0.052 4.067 4.120 -0.001 0.000 0.299 153 V C 0.317 176.373 176.094 -0.063 0.000 1.012 153 V CA 0.916 63.167 62.300 -0.081 0.000 1.180 153 V CB 0.405 32.190 31.823 -0.062 0.000 0.887 153 V HN 0.618 nan 8.190 nan 0.000 0.476 154 T N 4.701 119.208 114.554 -0.080 0.000 2.887 154 T HA 0.570 4.920 4.350 -0.001 0.000 0.288 154 T C -0.579 174.088 174.700 -0.056 0.000 1.021 154 T CA -0.461 61.606 62.100 -0.055 0.000 1.000 154 T CB 2.126 70.971 68.868 -0.038 0.000 1.034 154 T HN 0.478 nan 8.240 nan 0.000 0.467 155 V N 1.735 121.621 119.914 -0.047 0.000 2.487 155 V HA 0.917 5.037 4.120 -0.001 0.000 0.298 155 V C -0.771 175.296 176.094 -0.046 0.000 1.028 155 V CA -0.177 62.095 62.300 -0.047 0.000 0.860 155 V CB 0.634 32.424 31.823 -0.054 0.000 0.991 155 V HN 1.263 nan 8.190 nan 0.000 0.427 156 A N 6.040 128.846 122.820 -0.024 0.000 2.511 156 A HA 0.737 5.056 4.320 -0.001 0.000 0.293 156 A C -0.960 176.627 177.584 0.005 0.000 1.098 156 A CA -0.940 51.088 52.037 -0.015 0.000 0.643 156 A CB 1.203 20.206 19.000 0.005 0.000 1.302 156 A HN 0.838 nan 8.150 nan 0.000 0.446 157 R N 0.285 120.790 120.500 0.008 0.000 2.234 157 R HA 0.478 4.818 4.340 -0.001 0.000 0.324 157 R C -0.858 175.461 176.300 0.032 0.000 1.054 157 R CA -0.476 55.633 56.100 0.016 0.000 0.912 157 R CB 0.433 30.738 30.300 0.009 0.000 1.030 157 R HN 0.667 nan 8.270 nan 0.000 0.455 158 L N 4.150 125.397 121.223 0.039 0.000 2.380 158 L HA 0.226 4.566 4.340 -0.001 0.000 0.273 158 L C -0.546 176.341 176.870 0.028 0.000 1.138 158 L CA 0.791 55.662 54.840 0.052 0.000 0.832 158 L CB 0.595 42.694 42.059 0.066 0.000 1.124 158 L HN 0.584 nan 8.230 nan 0.000 0.454 159 K N 5.301 125.711 120.400 0.016 0.000 2.803 159 K HA 0.259 4.578 4.320 -0.001 0.000 0.229 159 K C -1.347 175.235 176.600 -0.030 0.000 1.084 159 K CA -0.564 55.721 56.287 -0.003 0.000 1.063 159 K CB 0.539 33.039 32.500 0.000 0.000 1.254 159 K HN 0.718 nan 8.250 nan 0.000 0.551 160 K N 2.550 122.925 120.400 -0.041 0.000 2.240 160 K HA 0.274 4.593 4.320 -0.001 0.000 0.271 160 K C -0.543 176.021 176.600 -0.061 0.000 1.018 160 K CA -0.711 55.528 56.287 -0.081 0.000 0.874 160 K CB 1.644 34.084 32.500 -0.101 0.000 1.098 160 K HN 0.294 nan 8.250 nan 0.000 0.458 161 Q N 2.749 122.509 119.800 -0.068 0.000 2.815 161 Q HA 0.217 4.556 4.340 -0.001 0.000 0.329 161 Q C 0.440 176.407 176.000 -0.055 0.000 1.037 161 Q CA -0.072 55.701 55.803 -0.049 0.000 1.002 161 Q CB 1.241 29.956 28.738 -0.039 0.000 1.274 161 Q HN 1.129 nan 8.270 nan 0.000 0.452 162 G N 1.727 110.492 108.800 -0.058 0.000 4.026 162 G HA2 -0.463 3.496 3.960 -0.001 0.000 0.309 162 G HA3 -0.463 3.496 3.960 -0.001 0.000 0.309 162 G C 0.752 175.607 174.900 -0.074 0.000 1.411 162 G CA 0.793 45.860 45.100 -0.054 0.000 1.037 162 G HN 0.556 nan 8.290 nan 0.000 0.687 163 N N 0.729 119.389 118.700 -0.067 0.000 2.415 163 N HA 0.126 4.865 4.740 -0.001 0.000 0.174 163 N C 0.846 176.299 175.510 -0.094 0.000 1.048 163 N CA 0.538 53.544 53.050 -0.073 0.000 0.895 163 N CB 0.268 38.727 38.487 -0.048 0.000 1.036 163 N HN 0.445 nan 8.380 nan 0.000 0.449 164 K N 1.936 122.284 120.400 -0.085 0.000 2.253 164 K HA 0.289 4.608 4.320 -0.001 0.000 0.277 164 K C -1.406 175.121 176.600 -0.122 0.000 1.053 164 K CA -0.130 56.104 56.287 -0.088 0.000 0.892 164 K CB 1.001 33.468 32.500 -0.055 0.000 1.102 164 K HN -0.237 nan 8.250 nan 0.000 0.469 165 V N 4.577 124.388 119.914 -0.172 0.000 2.444 165 V HA 0.252 4.372 4.120 -0.001 0.000 0.294 165 V C -0.569 175.449 176.094 -0.128 0.000 1.022 165 V CA -0.797 61.367 62.300 -0.227 0.000 0.850 165 V CB 1.529 33.033 31.823 -0.531 0.000 0.992 165 V HN 0.837 nan 8.190 nan 0.000 0.426 166 E N 4.187 124.348 120.200 -0.064 0.000 2.204 166 E HA 0.607 4.956 4.350 -0.001 0.000 0.276 166 E C -1.166 175.453 176.600 0.032 0.000 0.974 166 E CA -0.612 55.784 56.400 -0.006 0.000 0.815 166 E CB 2.056 31.755 29.700 -0.002 0.000 1.119 166 E HN 0.509 nan 8.360 nan 0.000 0.393 167 L N 4.359 125.620 121.223 0.063 0.000 2.318 167 L HA 0.296 4.636 4.340 -0.001 0.000 0.277 167 L C -1.172 175.730 176.870 0.053 0.000 1.008 167 L CA -0.802 54.085 54.840 0.080 0.000 0.846 167 L CB 0.586 42.717 42.059 0.119 0.000 1.220 167 L HN 0.271 nan 8.230 nan 0.000 0.423 168 L N 6.460 127.706 121.223 0.038 0.000 2.292 168 L HA 0.546 4.885 4.340 -0.001 0.000 0.284 168 L C -2.153 174.724 176.870 0.011 0.000 1.065 168 L CA -1.532 53.325 54.840 0.028 0.000 0.806 168 L CB 0.760 42.833 42.059 0.023 0.000 1.175 168 L HN 0.284 nan 8.230 nan 0.000 0.431 169 P HA 0.285 nan 4.420 nan 0.000 0.299 169 P C -1.010 176.277 177.300 -0.021 0.000 1.323 169 P CA -0.725 62.354 63.100 -0.035 0.000 0.896 169 P CB 1.399 33.073 31.700 -0.043 0.000 1.081 170 E N 2.678 122.848 120.200 -0.050 0.000 2.028 170 E HA 0.230 4.579 4.350 -0.001 0.000 0.275 170 E C -0.273 176.316 176.600 -0.019 0.000 1.171 170 E CA 0.195 56.580 56.400 -0.024 0.000 1.186 170 E CB -0.385 29.300 29.700 -0.026 0.000 1.256 170 E HN 0.392 nan 8.360 nan 0.000 0.474 171 N N -0.255 118.462 118.700 0.028 0.000 3.049 171 N HA 0.045 4.785 4.740 -0.001 0.000 0.244 171 N C -0.262 175.332 175.510 0.139 0.000 1.203 171 N CA -0.261 52.846 53.050 0.094 0.000 0.945 171 N CB 1.384 39.954 38.487 0.138 0.000 1.616 171 N HN -0.133 nan 8.380 nan 0.000 0.505 172 S N 1.281 117.057 115.700 0.127 0.000 2.524 172 S HA 0.096 4.565 4.470 -0.001 0.000 0.216 172 S C 0.923 175.577 174.600 0.090 0.000 0.987 172 S CA 0.334 58.590 58.200 0.093 0.000 0.909 172 S CB 0.258 63.493 63.200 0.058 0.000 0.781 172 S HN 0.584 nan 8.310 nan 0.000 0.521 173 E N 0.030 120.304 120.200 0.123 0.000 2.400 173 E HA 0.177 4.527 4.350 -0.001 0.000 0.195 173 E C -0.537 176.009 176.600 -0.090 0.000 1.012 173 E CA 0.111 56.513 56.400 0.004 0.000 0.875 173 E CB 0.241 29.912 29.700 -0.049 0.000 0.859 173 E HN 0.378 nan 8.360 nan 0.000 0.498 174 F N 1.997 121.952 119.950 0.008 0.000 2.379 174 F HA 0.221 4.748 4.527 -0.001 0.000 0.332 174 F C 0.719 176.525 175.800 0.010 0.000 1.096 174 F CA -0.900 57.105 58.000 0.010 0.000 1.105 174 F CB 0.902 39.908 39.000 0.011 0.000 1.189 174 F HN -0.246 nan 8.300 nan 0.000 0.515 175 K N 1.867 122.371 120.400 0.173 0.000 2.106 175 K HA 0.640 4.959 4.320 -0.001 0.000 0.246 175 K C -2.980 173.691 176.600 0.118 0.000 0.987 175 K CA -2.029 54.322 56.287 0.107 0.000 0.904 175 K CB 0.631 33.166 32.500 0.057 0.000 1.071 175 K HN 0.163 nan 8.250 nan 0.000 0.453 176 P HA 0.144 nan 4.420 nan 0.000 0.271 176 P C -0.818 176.522 177.300 0.066 0.000 1.220 176 P CA -0.124 63.017 63.100 0.067 0.000 0.768 176 P CB 0.363 32.090 31.700 0.045 0.000 0.848 177 I N 2.971 123.584 120.570 0.073 0.000 2.337 177 I HA 0.126 4.295 4.170 -0.001 0.000 0.291 177 I C 0.082 176.238 176.117 0.064 0.000 1.046 177 I CA -0.526 60.819 61.300 0.074 0.000 1.324 177 I CB 0.683 38.736 38.000 0.088 0.000 1.409 177 I HN 0.005 nan 8.210 nan 0.000 0.494 178 V N 7.660 127.603 119.914 0.049 0.000 2.439 178 V HA 0.409 4.528 4.120 -0.001 0.000 0.282 178 V C 0.157 176.270 176.094 0.032 0.000 1.039 178 V CA -0.564 61.753 62.300 0.028 0.000 0.913 178 V CB 1.669 33.501 31.823 0.015 0.000 0.983 178 V HN 0.420 nan 8.190 nan 0.000 0.460 179 V N 3.030 122.948 119.914 0.007 0.000 2.680 179 V HA 0.552 4.671 4.120 -0.001 0.000 0.309 179 V C -0.879 175.184 176.094 -0.052 0.000 1.052 179 V CA -0.601 61.703 62.300 0.006 0.000 0.908 179 V CB 2.249 34.100 31.823 0.046 0.000 1.001 179 V HN 0.863 nan 8.190 nan 0.000 0.431 180 D N 2.345 122.728 120.400 -0.027 0.000 2.440 180 D HA 0.420 5.059 4.640 -0.001 0.000 0.252 180 D C 0.602 176.884 176.300 -0.030 0.000 1.180 180 D CA -0.423 53.553 54.000 -0.040 0.000 0.894 180 D CB 1.729 42.517 40.800 -0.020 0.000 1.111 180 D HN 0.316 nan 8.370 nan 0.000 0.544 181 L N 2.702 123.889 121.223 -0.061 0.000 2.263 181 L HA -0.106 4.233 4.340 -0.001 0.000 0.216 181 L C 2.181 179.048 176.870 -0.005 0.000 1.111 181 L CA 1.242 56.064 54.840 -0.030 0.000 0.773 181 L CB -0.195 41.829 42.059 -0.058 0.000 0.906 181 L HN 0.284 nan 8.230 nan 0.000 0.439 182 R N 0.108 120.600 120.500 -0.013 0.000 2.339 182 R HA -0.074 4.265 4.340 -0.001 0.000 0.199 182 R C 0.742 177.043 176.300 0.003 0.000 1.018 182 R CA 0.756 56.853 56.100 -0.005 0.000 1.036 182 R CB -0.119 30.175 30.300 -0.010 0.000 0.899 182 R HN 0.607 nan 8.270 nan 0.000 0.473 183 Q N -1.516 118.290 119.800 0.009 0.000 1.820 183 Q HA 0.180 4.520 4.340 -0.001 0.000 0.179 183 Q C -0.796 175.220 176.000 0.026 0.000 0.798 183 Q CA -0.246 55.566 55.803 0.014 0.000 0.887 183 Q CB 0.634 29.378 28.738 0.010 0.000 1.240 183 Q HN 0.023 nan 8.270 nan 0.000 0.394 184 Q N 1.201 121.024 119.800 0.038 0.000 2.352 184 Q HA 0.373 4.713 4.340 -0.001 0.000 0.270 184 Q C -1.271 174.783 176.000 0.091 0.000 1.006 184 Q CA -0.416 55.424 55.803 0.062 0.000 0.880 184 Q CB 2.424 31.210 28.738 0.079 0.000 1.392 184 Q HN 0.389 nan 8.270 nan 0.000 0.401 185 S N 1.000 116.751 115.700 0.085 0.000 2.592 185 S HA 0.681 5.150 4.470 -0.001 0.000 0.271 185 S C -0.631 174.074 174.600 0.175 0.000 1.326 185 S CA -0.289 57.970 58.200 0.097 0.000 1.024 185 S CB 0.665 63.891 63.200 0.043 0.000 0.921 185 S HN 0.507 nan 8.310 nan 0.000 0.527 186 F N 0.943 120.887 119.950 -0.010 0.000 2.787 186 F HA 0.361 4.888 4.527 -0.001 0.000 0.340 186 F C -0.877 174.916 175.800 -0.012 0.000 1.232 186 F CA -0.187 57.807 58.000 -0.009 0.000 1.051 186 F CB 1.533 40.529 39.000 -0.007 0.000 1.330 186 F HN 0.721 nan 8.300 nan 0.000 0.522 187 T N 6.742 121.155 114.554 -0.235 0.000 2.770 187 T HA 0.459 4.808 4.350 -0.001 0.000 0.283 187 T C -0.048 174.520 174.700 -0.221 0.000 0.988 187 T CA -0.541 61.481 62.100 -0.130 0.000 0.957 187 T CB 1.272 70.075 68.868 -0.109 0.000 0.930 187 T HN 0.268 nan 8.240 nan 0.000 0.443 188 I N 4.396 124.941 120.570 -0.042 0.000 2.471 188 I HA 0.069 4.238 4.170 -0.001 0.000 0.294 188 I C 1.441 177.533 176.117 -0.042 0.000 1.123 188 I CA 0.091 61.377 61.300 -0.022 0.000 1.336 188 I CB 0.170 38.208 38.000 0.063 0.000 1.430 188 I HN 0.707 nan 8.210 nan 0.000 0.533 189 E N 4.527 124.692 120.200 -0.059 0.000 2.112 189 E HA 0.118 4.468 4.350 -0.001 0.000 0.190 189 E C 1.108 177.732 176.600 0.040 0.000 0.979 189 E CA 0.469 56.861 56.400 -0.013 0.000 0.814 189 E CB 0.463 30.165 29.700 0.004 0.000 0.762 189 E HN 0.826 nan 8.360 nan 0.000 0.460 190 G N 0.061 108.872 108.800 0.017 0.000 2.320 190 G HA2 0.338 4.297 3.960 -0.001 0.000 0.296 190 G HA3 0.338 4.297 3.960 -0.001 0.000 0.296 190 G C -2.050 172.822 174.900 -0.046 0.000 1.306 190 G CA -0.767 44.321 45.100 -0.020 0.000 0.836 190 G HN 0.046 nan 8.290 nan 0.000 0.517 191 L N 0.953 122.135 121.223 -0.068 0.000 2.295 191 L HA 0.841 5.180 4.340 -0.001 0.000 0.285 191 L C 0.717 177.553 176.870 -0.057 0.000 1.035 191 L CA -0.451 54.370 54.840 -0.032 0.000 0.806 191 L CB 1.328 43.399 42.059 0.020 0.000 1.214 191 L HN 1.214 nan 8.230 nan 0.000 0.426 192 A N 4.662 127.450 122.820 -0.055 0.000 2.395 192 A HA 0.445 4.764 4.320 -0.001 0.000 0.286 192 A C 0.761 178.325 177.584 -0.033 0.000 1.193 192 A CA 0.173 52.165 52.037 -0.075 0.000 0.852 192 A CB -0.111 18.854 19.000 -0.058 0.000 1.118 192 A HN 1.199 nan 8.150 nan 0.000 0.524 193 V N 0.794 120.677 119.914 -0.052 0.000 3.578 193 V HA 0.646 4.765 4.120 -0.001 0.000 0.290 193 V C 0.669 176.862 176.094 0.165 0.000 1.376 193 V CA 0.504 62.826 62.300 0.037 0.000 1.083 193 V CB -0.686 31.157 31.823 0.034 0.000 0.911 193 V HN 1.629 nan 8.190 nan 0.000 0.433 194 G N -0.783 108.071 108.800 0.091 0.000 2.325 194 G HA2 0.479 4.439 3.960 -0.001 0.000 0.297 194 G HA3 0.479 4.439 3.960 -0.001 0.000 0.297 194 G C -1.781 173.198 174.900 0.132 0.000 1.448 194 G CA -0.005 45.257 45.100 0.270 0.000 0.838 194 G HN 0.388 nan 8.290 nan 0.000 0.579 195 V N 0.413 120.444 119.914 0.196 0.000 2.769 195 V HA 0.742 4.861 4.120 -0.001 0.000 0.312 195 V C -0.189 175.996 176.094 0.151 0.000 1.061 195 V CA -0.703 61.658 62.300 0.101 0.000 0.931 195 V CB 1.833 33.689 31.823 0.054 0.000 1.010 195 V HN 0.681 nan 8.190 nan 0.000 0.433 196 I N 3.779 124.408 120.570 0.099 0.000 2.478 196 I HA 0.530 4.699 4.170 -0.001 0.000 0.287 196 I C -0.312 175.848 176.117 0.072 0.000 1.042 196 I CA -0.455 60.911 61.300 0.110 0.000 1.067 196 I CB 1.909 39.994 38.000 0.142 0.000 1.233 196 I HN 0.538 nan 8.210 nan 0.000 0.431 197 R N 5.445 125.980 120.500 0.059 0.000 2.445 197 R HA 0.461 4.800 4.340 -0.001 0.000 0.308 197 R C -0.365 175.958 176.300 0.039 0.000 0.961 197 R CA -0.343 55.783 56.100 0.044 0.000 0.862 197 R CB 0.896 31.215 30.300 0.032 0.000 1.144 197 R HN 0.757 nan 8.270 nan 0.000 0.447 198 N N 1.997 120.721 118.700 0.040 0.000 2.361 198 N HA 0.200 4.940 4.740 -0.001 0.000 0.253 198 N C -0.620 174.904 175.510 0.024 0.000 1.413 198 N CA -0.078 52.986 53.050 0.024 0.000 0.821 198 N CB 1.466 39.961 38.487 0.014 0.000 1.380 198 N HN 0.696 nan 8.380 nan 0.000 0.493 199 G N 0.000 108.817 108.800 0.028 0.000 5.446 199 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 199 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 199 G CA 0.000 45.116 45.100 0.027 0.000 0.502 199 G HN 0.000 nan 8.290 nan 0.000 0.925