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_B DATA FIRST_RESID 2 DATA SEQUENCE KALTARQQEV FDLIRDHISQ TGMPPTRAEI AQRLGFRSPN AAEEHLKALA DATA SEQUENCE RKGVIEIVSG ASRGIRLLQE XXXGLPLVGR VXXXXXXLAQ QHIEGHYQVD DATA SEQUENCE PSLFKPNADF LLRVSGMSMK DIGIMDGDLL AVHKTQDVRN GQVVVARIDD DATA SEQUENCE EVTVARLKKQ GNKVELLPEN SEFKPIVVDL RQQSFTIEGL AVGVIRNGDW DATA SEQUENCE L 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 0.000 176.569 176.600 -0.051 0.000 0.988 2 K CA 0.000 56.262 56.287 -0.042 0.000 0.838 2 K CB 0.000 32.475 32.500 -0.042 0.000 1.064 3 A N 1.151 123.944 122.820 -0.046 0.000 2.310 3 A HA 0.713 5.033 4.320 -0.000 0.000 0.299 3 A C 0.178 177.730 177.584 -0.053 0.000 1.147 3 A CA -0.499 51.509 52.037 -0.048 0.000 0.818 3 A CB 0.533 19.513 19.000 -0.034 0.000 1.096 3 A HN 0.279 nan 8.150 nan 0.000 0.495 4 L N 2.297 123.482 121.223 -0.063 0.000 2.349 4 L HA 0.286 4.626 4.340 -0.000 0.000 0.275 4 L C 1.496 178.350 176.870 -0.027 0.000 1.115 4 L CA -0.469 54.337 54.840 -0.057 0.000 0.820 4 L CB 1.130 43.138 42.059 -0.085 0.000 1.135 4 L HN 1.024 nan 8.230 nan 0.000 0.445 5 T N -0.108 114.435 114.554 -0.018 0.000 2.715 5 T HA 0.248 4.598 4.350 -0.000 0.000 0.320 5 T C 1.214 175.932 174.700 0.030 0.000 1.046 5 T CA 0.080 62.180 62.100 -0.000 0.000 0.983 5 T CB 0.921 69.782 68.868 -0.012 0.000 1.183 5 T HN 0.626 nan 8.240 nan 0.000 0.522 6 A N 0.337 123.184 122.820 0.045 0.000 1.854 6 A HA 0.083 4.402 4.320 -0.000 0.000 0.214 6 A C 2.496 180.143 177.584 0.104 0.000 1.192 6 A CA 1.433 53.509 52.037 0.065 0.000 0.611 6 A CB -0.886 18.151 19.000 0.060 0.000 0.832 6 A HN 0.767 nan 8.150 nan 0.000 0.442 7 R N -0.228 120.357 120.500 0.142 0.000 2.115 7 R HA 0.004 4.344 4.340 -0.000 0.000 0.226 7 R C 2.226 178.703 176.300 0.296 0.000 1.100 7 R CA 1.526 57.770 56.100 0.240 0.000 0.980 7 R CB -0.373 30.151 30.300 0.373 0.000 0.875 7 R HN 0.698 nan 8.270 nan 0.000 0.445 8 Q N -0.880 119.042 119.800 0.202 0.000 2.172 8 Q HA -0.167 4.173 4.340 -0.000 0.000 0.200 8 Q C 1.788 177.893 176.000 0.175 0.000 0.964 8 Q CA 1.264 57.175 55.803 0.181 0.000 0.855 8 Q CB 0.027 28.788 28.738 0.039 0.000 0.918 8 Q HN 0.180 nan 8.270 nan 0.000 0.444 9 Q N 1.328 121.207 119.800 0.131 0.000 2.084 9 Q HA -0.187 4.153 4.340 -0.000 0.000 0.202 9 Q C 1.496 177.613 176.000 0.196 0.000 0.978 9 Q CA 1.600 57.487 55.803 0.141 0.000 0.844 9 Q CB 0.043 28.835 28.738 0.090 0.000 0.898 9 Q HN 0.338 nan 8.270 nan 0.000 0.426 10 E N -0.951 119.348 120.200 0.164 0.000 2.023 10 E HA -0.190 4.160 4.350 -0.000 0.000 0.196 10 E C 1.955 178.641 176.600 0.143 0.000 1.003 10 E CA 1.746 58.227 56.400 0.135 0.000 0.809 10 E CB -0.139 29.627 29.700 0.111 0.000 0.755 10 E HN 0.229 nan 8.360 nan 0.000 0.449 11 V N 1.074 121.099 119.914 0.185 0.000 2.278 11 V HA -0.291 3.829 4.120 -0.000 0.000 0.251 11 V C 2.098 178.291 176.094 0.164 0.000 1.062 11 V CA 2.215 64.619 62.300 0.173 0.000 1.038 11 V CB -0.598 31.374 31.823 0.248 0.000 0.646 11 V HN 0.299 nan 8.190 nan 0.000 0.447 12 F N 1.083 121.077 119.950 0.074 0.000 2.146 12 F HA -0.170 4.357 4.527 0.000 0.000 0.298 12 F C 2.265 178.094 175.800 0.048 0.000 1.096 12 F CA 1.980 60.014 58.000 0.056 0.000 1.275 12 F CB -0.312 38.719 39.000 0.051 0.000 1.008 12 F HN 0.181 nan 8.300 nan 0.000 0.480 13 D N 0.559 121.067 120.400 0.180 0.000 2.144 13 D HA -0.175 4.465 4.640 -0.000 0.000 0.199 13 D C 2.225 178.502 176.300 -0.038 0.000 0.984 13 D CA 1.192 55.225 54.000 0.054 0.000 0.834 13 D CB -0.396 40.480 40.800 0.125 0.000 0.955 13 D HN 0.334 nan 8.370 nan 0.000 0.465 14 L N 0.714 121.930 121.223 -0.011 0.000 2.056 14 L HA -0.084 4.256 4.340 -0.000 0.000 0.207 14 L C 2.188 179.030 176.870 -0.046 0.000 1.078 14 L CA 1.097 55.922 54.840 -0.024 0.000 0.749 14 L CB -0.261 41.784 42.059 -0.022 0.000 0.901 14 L HN -0.038 nan 8.230 nan 0.000 0.433 15 I N -0.970 119.545 120.570 -0.092 0.000 2.179 15 I HA -0.311 3.859 4.170 -0.000 0.000 0.242 15 I C 2.700 178.749 176.117 -0.113 0.000 1.088 15 I CA 1.372 62.612 61.300 -0.099 0.000 1.357 15 I CB -0.477 37.438 38.000 -0.142 0.000 1.051 15 I HN 0.241 nan 8.210 nan 0.000 0.409 16 R N 0.938 121.292 120.500 -0.243 0.000 2.096 16 R HA -0.241 4.099 4.340 -0.000 0.000 0.240 16 R C 1.881 178.132 176.300 -0.081 0.000 1.139 16 R CA 2.341 58.319 56.100 -0.203 0.000 0.952 16 R CB -0.281 29.856 30.300 -0.271 0.000 0.854 16 R HN 0.326 nan 8.270 nan 0.000 0.436 17 D N -0.921 119.452 120.400 -0.046 0.000 2.084 17 D HA -0.185 4.455 4.640 -0.000 0.000 0.194 17 D C 1.854 178.168 176.300 0.023 0.000 0.990 17 D CA 1.187 55.184 54.000 -0.005 0.000 0.826 17 D CB -0.571 40.235 40.800 0.010 0.000 0.971 17 D HN 0.379 nan 8.370 nan 0.000 0.453 18 H N 0.179 119.215 119.070 -0.057 0.000 2.319 18 H HA -0.081 4.475 4.556 -0.000 0.000 0.299 18 H C 2.377 177.680 175.328 -0.042 0.000 1.092 18 H CA 1.091 57.112 56.048 -0.045 0.000 1.302 18 H CB -0.139 29.598 29.762 -0.043 0.000 1.373 18 H HN 0.128 nan 8.280 nan 0.000 0.497 19 I N -0.266 120.316 120.570 0.021 0.000 2.179 19 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 19 I C 2.876 178.959 176.117 -0.056 0.000 1.088 19 I CA 1.363 62.645 61.300 -0.030 0.000 1.357 19 I CB -0.225 37.763 38.000 -0.020 0.000 1.051 19 I HN 0.174 nan 8.210 nan 0.000 0.409 20 S N -0.339 115.332 115.700 -0.048 0.000 2.428 20 S HA -0.160 4.310 4.470 -0.000 0.000 0.230 20 S C 1.906 176.472 174.600 -0.056 0.000 1.014 20 S CA 1.262 59.435 58.200 -0.044 0.000 0.957 20 S CB -0.007 63.174 63.200 -0.032 0.000 0.784 20 S HN 0.444 nan 8.310 nan 0.000 0.499 21 Q N -0.345 119.407 119.800 -0.080 0.000 2.226 21 Q HA 0.055 4.395 4.340 -0.000 0.000 0.199 21 Q C 1.691 177.610 176.000 -0.135 0.000 0.945 21 Q CA 1.436 57.184 55.803 -0.093 0.000 0.861 21 Q CB 0.175 28.863 28.738 -0.082 0.000 0.953 21 Q HN 0.737 nan 8.270 nan 0.000 0.490 22 T N -4.130 110.290 114.554 -0.224 0.000 3.129 22 T HA 0.351 4.701 4.350 -0.000 0.000 0.267 22 T C 1.186 175.783 174.700 -0.171 0.000 1.018 22 T CA 0.362 62.317 62.100 -0.243 0.000 0.903 22 T CB 0.883 69.487 68.868 -0.440 0.000 1.067 22 T HN 0.398 nan 8.240 nan 0.000 0.549 23 G N 2.290 111.015 108.800 -0.124 0.000 2.196 23 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.268 23 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.268 23 G C 0.031 174.896 174.900 -0.058 0.000 0.975 23 G CA 0.918 45.974 45.100 -0.074 0.000 0.648 23 G HN 1.005 nan 8.290 nan 0.000 0.538 24 M N -2.441 117.114 119.600 -0.075 0.000 2.531 24 M HA 0.720 5.200 4.480 -0.000 0.000 0.286 24 M C -3.295 173.045 176.300 0.066 0.000 1.232 24 M CA -2.553 52.739 55.300 -0.013 0.000 0.877 24 M CB 1.911 34.508 32.600 -0.005 0.000 1.726 24 M HN -0.139 nan 8.290 nan 0.000 0.463 25 P HA 0.328 nan 4.420 nan 0.000 0.272 25 P C -2.639 174.774 177.300 0.188 0.000 1.223 25 P CA -0.593 62.583 63.100 0.126 0.000 0.784 25 P CB -0.233 31.500 31.700 0.054 0.000 0.923 26 P HA 0.115 nan 4.420 nan 0.000 0.281 26 P C -0.401 176.859 177.300 -0.066 0.000 1.249 26 P CA -0.188 62.826 63.100 -0.144 0.000 0.810 26 P CB 0.438 31.856 31.700 -0.470 0.000 1.008 27 T N -0.320 114.195 114.554 -0.064 0.000 2.849 27 T HA 0.269 4.619 4.350 -0.000 0.000 0.284 27 T C 1.419 176.098 174.700 -0.034 0.000 1.004 27 T CA -0.421 61.663 62.100 -0.026 0.000 1.021 27 T CB 0.696 69.559 68.868 -0.008 0.000 1.013 27 T HN 0.101 nan 8.240 nan 0.000 0.527 28 R N 1.449 121.947 120.500 -0.003 0.000 2.094 28 R HA -0.021 4.319 4.340 -0.000 0.000 0.239 28 R C 2.793 179.102 176.300 0.015 0.000 1.137 28 R CA 2.042 58.153 56.100 0.017 0.000 0.943 28 R CB -1.545 28.772 30.300 0.028 0.000 0.850 28 R HN 0.891 nan 8.270 nan 0.000 0.433 29 A N 0.553 123.376 122.820 0.006 0.000 2.024 29 A HA -0.197 4.123 4.320 -0.000 0.000 0.220 29 A C 1.922 179.490 177.584 -0.026 0.000 1.164 29 A CA 1.702 53.741 52.037 0.003 0.000 0.643 29 A CB -0.401 18.600 19.000 0.003 0.000 0.806 29 A HN 0.431 nan 8.150 nan 0.000 0.451 30 E N -0.551 119.614 120.200 -0.058 0.000 2.152 30 E HA -0.072 4.278 4.350 -0.000 0.000 0.192 30 E C 1.786 178.299 176.600 -0.146 0.000 0.983 30 E CA 0.943 57.275 56.400 -0.114 0.000 0.818 30 E CB -0.189 29.398 29.700 -0.189 0.000 0.758 30 E HN 0.739 nan 8.360 nan 0.000 0.467 31 I N 1.080 121.582 120.570 -0.114 0.000 2.202 31 I HA -0.231 3.938 4.170 -0.000 0.000 0.242 31 I C 2.541 178.576 176.117 -0.137 0.000 1.091 31 I CA 0.883 62.122 61.300 -0.101 0.000 1.368 31 I CB -0.347 37.650 38.000 -0.006 0.000 1.058 31 I HN 0.057 nan 8.210 nan 0.000 0.410 32 A N 0.609 123.415 122.820 -0.023 0.000 1.841 32 A HA -0.344 3.976 4.320 -0.000 0.000 0.216 32 A C 2.262 179.732 177.584 -0.191 0.000 1.199 32 A CA 2.331 54.353 52.037 -0.025 0.000 0.621 32 A CB -1.053 18.037 19.000 0.151 0.000 0.835 32 A HN 0.459 nan 8.150 nan 0.000 0.445 33 Q N -0.509 119.231 119.800 -0.100 0.000 2.084 33 Q HA -0.338 4.002 4.340 -0.000 0.000 0.215 33 Q C 2.171 178.082 176.000 -0.150 0.000 1.020 33 Q CA 3.067 58.810 55.803 -0.099 0.000 0.887 33 Q CB -0.282 28.416 28.738 -0.067 0.000 0.975 33 Q HN 0.593 nan 8.270 nan 0.000 0.413 34 R N -0.605 119.791 120.500 -0.173 0.000 2.073 34 R HA -0.047 4.292 4.340 -0.000 0.000 0.234 34 R C 2.189 178.344 176.300 -0.242 0.000 1.134 34 R CA 1.838 57.835 56.100 -0.172 0.000 0.952 34 R CB -0.355 29.850 30.300 -0.158 0.000 0.850 34 R HN 0.460 nan 8.270 nan 0.000 0.433 35 L N -2.026 118.946 121.223 -0.418 0.000 2.209 35 L HA 0.214 4.554 4.340 -0.000 0.000 0.207 35 L C 1.304 177.833 176.870 -0.568 0.000 1.094 35 L CA 0.884 55.380 54.840 -0.573 0.000 0.790 35 L CB 0.207 41.688 42.059 -0.963 0.000 0.932 35 L HN 0.680 nan 8.230 nan 0.000 0.447 36 G N -1.334 107.135 108.800 -0.551 0.000 2.227 36 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.168 36 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.168 36 G C 0.232 175.051 174.900 -0.135 0.000 1.006 36 G CA -0.683 44.252 45.100 -0.274 0.000 0.684 36 G HN 0.120 nan 8.290 nan 0.000 0.489 37 F N 0.945 120.863 119.950 -0.052 0.000 2.545 37 F HA 0.372 4.899 4.527 -0.000 0.000 0.348 37 F C 1.936 177.716 175.800 -0.034 0.000 1.163 37 F CA -0.248 57.722 58.000 -0.049 0.000 1.331 37 F CB 0.507 39.465 39.000 -0.071 0.000 1.138 37 F HN -0.101 nan 8.300 nan 0.000 0.602 38 R N 0.072 120.680 120.500 0.181 0.000 2.362 38 R HA 0.132 4.472 4.340 -0.000 0.000 0.227 38 R C -0.126 176.220 176.300 0.076 0.000 0.905 38 R CA 0.065 56.220 56.100 0.091 0.000 1.067 38 R CB 0.651 30.987 30.300 0.060 0.000 1.078 38 R HN 0.448 nan 8.270 nan 0.000 0.516 39 S N 0.828 116.587 115.700 0.098 0.000 2.594 39 S HA 0.341 4.811 4.470 -0.000 0.000 0.296 39 S C -2.236 172.406 174.600 0.069 0.000 1.124 39 S CA -1.748 56.484 58.200 0.053 0.000 1.011 39 S CB 1.710 64.917 63.200 0.012 0.000 1.016 39 S HN -0.185 nan 8.310 nan 0.000 0.485 40 P HA -0.030 nan 4.420 nan 0.000 0.222 40 P C 1.200 178.518 177.300 0.031 0.000 1.147 40 P CA 0.625 63.759 63.100 0.057 0.000 0.790 40 P CB 0.117 31.838 31.700 0.036 0.000 0.780 41 N N 0.025 118.729 118.700 0.007 0.000 2.289 41 N HA -0.126 4.614 4.740 -0.000 0.000 0.184 41 N C 1.546 177.030 175.510 -0.043 0.000 1.016 41 N CA 1.292 54.335 53.050 -0.011 0.000 0.872 41 N CB -0.678 37.801 38.487 -0.014 0.000 0.973 41 N HN -0.025 nan 8.380 nan 0.000 0.433 42 A N 0.274 123.025 122.820 -0.115 0.000 1.902 42 A HA 0.016 4.336 4.320 -0.000 0.000 0.217 42 A C 2.349 179.786 177.584 -0.245 0.000 1.181 42 A CA 1.904 53.754 52.037 -0.312 0.000 0.623 42 A CB -1.032 17.514 19.000 -0.756 0.000 0.818 42 A HN 0.378 nan 8.150 nan 0.000 0.443 43 A N -0.238 122.546 122.820 -0.061 0.000 1.873 43 A HA -0.115 4.205 4.320 -0.000 0.000 0.215 43 A C 1.947 179.581 177.584 0.084 0.000 1.186 43 A CA 2.086 54.172 52.037 0.083 0.000 0.616 43 A CB -0.541 18.541 19.000 0.137 0.000 0.823 43 A HN 0.561 nan 8.150 nan 0.000 0.442 44 E N 0.383 120.612 120.200 0.048 0.000 2.065 44 E HA -0.249 4.101 4.350 -0.000 0.000 0.201 44 E C 1.812 178.441 176.600 0.047 0.000 1.016 44 E CA 2.271 58.696 56.400 0.041 0.000 0.818 44 E CB -0.352 29.361 29.700 0.021 0.000 0.749 44 E HN 0.695 nan 8.360 nan 0.000 0.453 45 E N -1.641 118.584 120.200 0.042 0.000 2.152 45 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 45 E C 1.956 178.573 176.600 0.028 0.000 0.983 45 E CA 0.839 57.253 56.400 0.023 0.000 0.818 45 E CB -0.107 29.592 29.700 -0.003 0.000 0.758 45 E HN 0.410 nan 8.360 nan 0.000 0.467 46 H N -0.128 118.919 119.070 -0.038 0.000 2.456 46 H HA -0.052 4.504 4.556 -0.000 0.000 0.296 46 H C 1.740 177.088 175.328 0.033 0.000 1.079 46 H CA 1.087 57.133 56.048 -0.003 0.000 1.322 46 H CB 0.131 29.902 29.762 0.015 0.000 1.388 46 H HN 0.101 nan 8.280 nan 0.000 0.538 47 L N -0.234 121.072 121.223 0.140 0.000 2.102 47 L HA -0.085 4.255 4.340 -0.000 0.000 0.202 47 L C 2.275 179.180 176.870 0.058 0.000 1.076 47 L CA 0.923 55.823 54.840 0.100 0.000 0.761 47 L CB -0.214 41.896 42.059 0.085 0.000 0.921 47 L HN 0.119 nan 8.230 nan 0.000 0.444 48 K N 0.215 120.637 120.400 0.037 0.000 2.113 48 K HA -0.217 4.102 4.320 -0.000 0.000 0.208 48 K C 2.157 178.758 176.600 0.002 0.000 1.047 48 K CA 1.527 57.823 56.287 0.016 0.000 0.928 48 K CB -0.235 32.269 32.500 0.005 0.000 0.716 48 K HN 0.313 nan 8.250 nan 0.000 0.446 49 A N 1.254 124.066 122.820 -0.014 0.000 1.873 49 A HA -0.129 4.191 4.320 -0.000 0.000 0.215 49 A C 2.085 179.659 177.584 -0.017 0.000 1.186 49 A CA 1.176 53.192 52.037 -0.035 0.000 0.616 49 A CB -0.605 18.345 19.000 -0.083 0.000 0.823 49 A HN 0.176 nan 8.150 nan 0.000 0.442 50 L N -0.697 120.532 121.223 0.011 0.000 2.127 50 L HA -0.230 4.110 4.340 -0.000 0.000 0.211 50 L C 3.036 179.923 176.870 0.028 0.000 1.089 50 L CA 1.032 55.891 54.840 0.031 0.000 0.757 50 L CB -0.533 41.586 42.059 0.100 0.000 0.899 50 L HN 0.460 nan 8.230 nan 0.000 0.434 51 A N 0.123 122.961 122.820 0.030 0.000 1.930 51 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 51 A C 2.391 179.979 177.584 0.007 0.000 1.175 51 A CA 1.292 53.344 52.037 0.025 0.000 0.627 51 A CB -0.345 18.670 19.000 0.025 0.000 0.815 51 A HN 0.335 nan 8.150 nan 0.000 0.443 52 R N -0.326 120.172 120.500 -0.003 0.000 2.093 52 R HA 0.019 4.359 4.340 -0.000 0.000 0.224 52 R C 1.528 177.816 176.300 -0.020 0.000 1.101 52 R CA 1.220 57.313 56.100 -0.012 0.000 0.979 52 R CB -0.179 30.111 30.300 -0.017 0.000 0.877 52 R HN 0.377 nan 8.270 nan 0.000 0.441 53 K N 0.112 120.496 120.400 -0.026 0.000 2.551 53 K HA 0.048 4.368 4.320 -0.000 0.000 0.192 53 K C 0.572 177.148 176.600 -0.040 0.000 1.027 53 K CA 0.517 56.781 56.287 -0.039 0.000 1.059 53 K CB 0.413 32.881 32.500 -0.052 0.000 0.831 53 K HN 0.376 nan 8.250 nan 0.000 0.508 54 G N 1.468 110.254 108.800 -0.023 0.000 2.198 54 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.260 54 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.260 54 G C 0.682 175.574 174.900 -0.014 0.000 1.025 54 G CA 0.528 45.618 45.100 -0.015 0.000 0.769 54 G HN 0.290 nan 8.290 nan 0.000 0.507 55 V N -2.279 117.627 119.914 -0.012 0.000 3.307 55 V HA 0.634 4.754 4.120 -0.000 0.000 0.253 55 V C 1.232 177.408 176.094 0.136 0.000 1.149 55 V CA 1.280 63.580 62.300 -0.000 0.000 1.112 55 V CB -0.342 31.376 31.823 -0.175 0.000 0.777 55 V HN 1.134 nan 8.190 nan 0.000 0.464 56 I N -2.261 118.381 120.570 0.119 0.000 3.042 56 I HA 0.740 4.910 4.170 -0.000 0.000 0.310 56 I C -0.787 175.373 176.117 0.072 0.000 1.117 56 I CA -0.913 60.463 61.300 0.127 0.000 1.003 56 I CB 2.398 40.491 38.000 0.155 0.000 1.228 56 I HN 0.017 nan 8.210 nan 0.000 0.443 57 E N 3.089 123.326 120.200 0.061 0.000 2.191 57 E HA 0.546 4.896 4.350 -0.000 0.000 0.263 57 E C -1.558 175.064 176.600 0.037 0.000 0.881 57 E CA -0.776 55.648 56.400 0.040 0.000 0.757 57 E CB 1.932 31.652 29.700 0.033 0.000 1.147 57 E HN 0.620 nan 8.360 nan 0.000 0.414 58 I N 4.669 125.258 120.570 0.032 0.000 2.304 58 I HA 0.173 4.343 4.170 -0.000 0.000 0.291 58 I C -0.416 175.713 176.117 0.021 0.000 1.018 58 I CA -0.792 60.525 61.300 0.028 0.000 1.260 58 I CB 1.491 39.508 38.000 0.028 0.000 1.390 58 I HN 0.283 nan 8.210 nan 0.000 0.475 59 V N 5.629 125.555 119.914 0.020 0.000 2.432 59 V HA 0.094 4.214 4.120 -0.000 0.000 0.271 59 V C 0.684 176.787 176.094 0.014 0.000 1.046 59 V CA -0.391 61.919 62.300 0.016 0.000 0.945 59 V CB 1.220 33.053 31.823 0.015 0.000 0.992 59 V HN 0.813 nan 8.190 nan 0.000 0.471 60 S N 4.622 120.329 115.700 0.012 0.000 2.515 60 S HA 0.395 4.864 4.470 -0.000 0.000 0.285 60 S C 1.442 176.048 174.600 0.010 0.000 1.265 60 S CA 0.762 58.968 58.200 0.010 0.000 1.079 60 S CB -0.143 63.062 63.200 0.008 0.000 0.877 60 S HN 1.738 nan 8.310 nan 0.000 0.493 61 G N 3.888 112.695 108.800 0.010 0.000 2.498 61 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.229 61 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.229 61 G C 0.418 175.324 174.900 0.010 0.000 1.156 61 G CA 0.057 45.163 45.100 0.009 0.000 0.680 61 G HN 1.762 nan 8.290 nan 0.000 0.512 62 A N 1.357 124.184 122.820 0.011 0.000 2.505 62 A HA 0.559 4.879 4.320 -0.000 0.000 0.271 62 A C 1.090 178.682 177.584 0.014 0.000 1.112 62 A CA 1.187 53.232 52.037 0.012 0.000 0.781 62 A CB -0.195 18.813 19.000 0.013 0.000 1.059 62 A HN 2.083 nan 8.150 nan 0.000 0.508 63 S N 3.295 119.003 115.700 0.014 0.000 2.549 63 S HA 0.320 4.790 4.470 -0.000 0.000 0.286 63 S C 0.690 175.302 174.600 0.020 0.000 1.314 63 S CA -0.020 58.189 58.200 0.016 0.000 1.062 63 S CB 0.166 63.375 63.200 0.015 0.000 0.865 63 S HN 0.855 nan 8.310 nan 0.000 0.498 64 R N 0.568 121.082 120.500 0.022 0.000 3.770 64 R HA -0.131 4.209 4.340 -0.000 0.000 0.305 64 R C 0.733 177.048 176.300 0.026 0.000 1.184 64 R CA 0.679 56.796 56.100 0.028 0.000 0.823 64 R CB -2.376 27.948 30.300 0.039 0.000 1.285 64 R HN 0.958 nan 8.270 nan 0.000 0.499 65 G N 1.011 109.824 108.800 0.022 0.000 3.353 65 G HA2 0.331 4.291 3.960 -0.000 0.000 0.247 65 G HA3 0.331 4.291 3.960 -0.000 0.000 0.247 65 G C 0.206 175.120 174.900 0.024 0.000 1.025 65 G CA -0.247 44.866 45.100 0.021 0.000 1.863 65 G HN 0.252 nan 8.290 nan 0.000 0.635 66 I N 0.330 120.916 120.570 0.026 0.000 2.354 66 I HA 0.354 4.524 4.170 -0.000 0.000 0.286 66 I C 0.286 176.420 176.117 0.027 0.000 1.007 66 I CA -0.672 60.646 61.300 0.030 0.000 1.167 66 I CB 1.639 39.656 38.000 0.028 0.000 1.320 66 I HN 0.020 nan 8.210 nan 0.000 0.458 67 R N 6.527 127.046 120.500 0.033 0.000 2.295 67 R HA 0.596 4.936 4.340 -0.000 0.000 0.324 67 R C -0.751 175.579 176.300 0.049 0.000 0.968 67 R CA -0.717 55.401 56.100 0.032 0.000 0.837 67 R CB 1.170 31.488 30.300 0.028 0.000 1.133 67 R HN 0.576 nan 8.270 nan 0.000 0.450 68 L N 4.771 126.021 121.223 0.045 0.000 2.473 68 L HA 0.113 4.453 4.340 -0.000 0.000 0.268 68 L C 0.926 177.853 176.870 0.096 0.000 1.215 68 L CA 0.045 54.938 54.840 0.089 0.000 0.823 68 L CB 0.490 42.576 42.059 0.045 0.000 1.099 68 L HN 0.674 nan 8.230 nan 0.000 0.483 69 L N -0.037 121.266 121.223 0.135 0.000 2.920 69 L HA 0.060 4.400 4.340 -0.000 0.000 0.168 69 L C 2.642 179.562 176.870 0.084 0.000 1.141 69 L CA 0.787 55.678 54.840 0.085 0.000 0.859 69 L CB -1.149 40.947 42.059 0.060 0.000 1.398 69 L HN 0.766 nan 8.230 nan 0.000 0.517 70 Q N 1.564 121.423 119.800 0.098 0.000 2.007 70 Q HA -0.260 4.080 4.340 -0.000 0.000 0.214 70 Q C 1.259 177.301 176.000 0.069 0.000 1.031 70 Q CA 3.676 59.514 55.803 0.060 0.000 0.886 70 Q CB -1.884 26.881 28.738 0.045 0.000 0.992 70 Q HN 0.568 nan 8.270 nan 0.000 0.415 76 L N 2.655 123.854 121.223 -0.040 0.000 2.615 76 L HA 0.194 4.534 4.340 -0.000 0.000 0.284 76 L C -1.670 175.229 176.870 0.050 0.000 1.237 76 L CA -0.725 54.130 54.840 0.025 0.000 0.905 76 L CB 0.107 42.201 42.059 0.058 0.000 1.149 76 L HN 0.309 nan 8.230 nan 0.000 0.499 77 P HA 0.364 nan 4.420 nan 0.000 0.290 77 P C -1.130 176.306 177.300 0.226 0.000 1.283 77 P CA -0.852 62.387 63.100 0.232 0.000 0.869 77 P CB 2.025 33.916 31.700 0.319 0.000 1.100 78 L N 3.279 124.649 121.223 0.245 0.000 2.325 78 L HA 0.291 4.631 4.340 -0.000 0.000 0.279 78 L C 1.019 177.976 176.870 0.146 0.000 1.054 78 L CA -0.235 54.718 54.840 0.188 0.000 0.804 78 L CB 1.238 43.393 42.059 0.161 0.000 1.200 78 L HN 0.246 nan 8.230 nan 0.000 0.436 79 V N 2.058 122.042 119.914 0.117 0.000 2.535 79 V HA 0.451 4.571 4.120 -0.000 0.000 0.246 79 V C 1.455 177.576 176.094 0.044 0.000 1.045 79 V CA 1.023 63.350 62.300 0.045 0.000 1.058 79 V CB -1.542 30.279 31.823 -0.003 0.000 0.689 79 V HN 1.399 nan 8.190 nan 0.000 0.461 80 G N 1.225 110.059 108.800 0.058 0.000 2.833 80 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.260 80 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.260 80 G C 0.129 175.045 174.900 0.027 0.000 1.412 80 G CA 0.449 45.577 45.100 0.045 0.000 0.986 80 G HN 0.928 nan 8.290 nan 0.000 0.556 81 R N -0.539 119.972 120.500 0.018 0.000 2.750 81 R HA 0.738 5.078 4.340 -0.000 0.000 0.281 81 R C -0.313 175.985 176.300 -0.002 0.000 0.972 81 R CA -0.269 55.835 56.100 0.008 0.000 0.912 81 R CB 2.133 32.439 30.300 0.009 0.000 1.187 81 R HN 0.743 nan 8.270 nan 0.000 0.464 90 A N 0.381 123.017 122.820 -0.308 0.000 2.303 90 A HA 0.779 5.099 4.320 -0.000 0.000 0.320 90 A C -0.309 177.163 177.584 -0.186 0.000 1.192 90 A CA -0.405 51.451 52.037 -0.301 0.000 0.821 90 A CB 0.724 19.521 19.000 -0.338 0.000 1.188 90 A HN 0.602 nan 8.150 nan 0.000 0.492 91 Q N 1.665 121.369 119.800 -0.159 0.000 2.331 91 Q HA 0.327 4.667 4.340 -0.000 0.000 0.267 91 Q C -0.773 175.159 176.000 -0.114 0.000 1.006 91 Q CA -0.598 55.141 55.803 -0.106 0.000 0.818 91 Q CB 2.105 30.802 28.738 -0.069 0.000 1.276 91 Q HN 0.852 nan 8.270 nan 0.000 0.450 92 Q N 2.312 122.071 119.800 -0.068 0.000 2.296 92 Q HA 0.116 4.455 4.340 -0.000 0.000 0.263 92 Q C -0.372 175.665 176.000 0.062 0.000 1.026 92 Q CA 0.108 55.909 55.803 -0.003 0.000 0.912 92 Q CB 0.760 29.528 28.738 0.050 0.000 1.198 92 Q HN 0.652 nan 8.270 nan 0.000 0.407 93 H N 4.291 123.349 119.070 -0.021 0.000 2.651 93 H HA 0.234 4.790 4.556 -0.000 0.000 0.241 93 H C -0.314 175.007 175.328 -0.012 0.000 1.225 93 H CA -0.514 55.521 56.048 -0.021 0.000 0.942 93 H CB 0.369 30.113 29.762 -0.030 0.000 1.996 93 H HN 0.858 nan 8.280 nan 0.000 0.600 94 I N -2.198 118.386 120.570 0.024 0.000 2.823 94 I HA 0.253 4.423 4.170 -0.000 0.000 0.290 94 I C 0.975 177.104 176.117 0.019 0.000 1.091 94 I CA -0.006 61.314 61.300 0.034 0.000 1.365 94 I CB 1.557 39.574 38.000 0.028 0.000 1.427 94 I HN 0.129 nan 8.210 nan 0.000 0.583 95 E N 2.856 123.099 120.200 0.071 0.000 2.941 95 E HA 0.290 4.640 4.350 -0.000 0.000 0.180 95 E C 0.885 177.553 176.600 0.114 0.000 1.130 95 E CA 0.044 56.496 56.400 0.087 0.000 1.243 95 E CB 0.657 30.409 29.700 0.087 0.000 1.582 95 E HN 0.880 nan 8.360 nan 0.000 0.499 96 G N -0.530 108.378 108.800 0.179 0.000 2.531 96 G HA2 0.383 4.343 3.960 -0.000 0.000 0.313 96 G HA3 0.383 4.343 3.960 -0.000 0.000 0.313 96 G C -1.363 173.676 174.900 0.232 0.000 1.238 96 G CA -0.218 44.990 45.100 0.181 0.000 0.994 96 G HN 0.307 nan 8.290 nan 0.000 0.493 97 H N -1.212 117.754 119.070 -0.173 0.000 3.108 97 H HA 0.451 5.006 4.556 -0.000 0.000 0.329 97 H C -1.758 173.384 175.328 -0.311 0.000 0.978 97 H CA -0.660 55.324 56.048 -0.107 0.000 1.413 97 H CB 0.750 30.471 29.762 -0.069 0.000 1.670 97 H HN 0.402 nan 8.280 nan 0.000 0.512 98 Y N 2.146 122.407 120.300 -0.066 0.000 2.338 98 Y HA 0.192 4.741 4.550 -0.000 0.000 0.333 98 Y C 0.305 176.156 175.900 -0.082 0.000 0.968 98 Y CA -0.750 57.327 58.100 -0.037 0.000 1.123 98 Y CB 1.909 40.374 38.460 0.008 0.000 1.165 98 Y HN 0.510 nan 8.280 nan 0.000 0.452 99 Q N 4.192 124.028 119.800 0.059 0.000 2.815 99 Q HA 0.281 4.621 4.340 -0.000 0.000 0.235 99 Q C -1.054 174.977 176.000 0.052 0.000 1.354 99 Q CA -0.109 55.706 55.803 0.020 0.000 0.953 99 Q CB -0.049 28.693 28.738 0.008 0.000 1.613 99 Q HN 0.565 nan 8.270 nan 0.000 0.572 100 V N 1.407 121.357 119.914 0.060 0.000 2.966 100 V HA 0.188 4.308 4.120 -0.000 0.000 0.317 100 V C 0.188 176.303 176.094 0.035 0.000 1.070 100 V CA -0.979 61.356 62.300 0.058 0.000 1.008 100 V CB 1.711 33.592 31.823 0.097 0.000 1.070 100 V HN 0.516 nan 8.190 nan 0.000 0.457 101 D N 2.605 123.008 120.400 0.005 0.000 2.339 101 D HA 0.216 4.856 4.640 -0.000 0.000 0.256 101 D C -1.704 174.602 176.300 0.011 0.000 1.214 101 D CA -1.669 52.320 54.000 -0.019 0.000 0.877 101 D CB 1.916 42.673 40.800 -0.072 0.000 1.111 101 D HN 0.208 nan 8.370 nan 0.000 0.478 102 P HA -0.055 nan 4.420 nan 0.000 0.218 102 P C 0.523 177.862 177.300 0.064 0.000 1.152 102 P CA 0.642 63.793 63.100 0.084 0.000 0.826 102 P CB 0.072 31.797 31.700 0.043 0.000 0.790 103 S N -1.015 114.685 115.700 -0.000 0.000 3.122 103 S HA 0.177 4.647 4.470 -0.000 0.000 0.249 103 S C 0.987 175.535 174.600 -0.086 0.000 1.334 103 S CA -0.241 57.946 58.200 -0.023 0.000 1.251 103 S CB -1.386 61.802 63.200 -0.020 0.000 1.034 103 S HN 0.045 nan 8.310 nan 0.000 0.478 104 L N -0.652 120.464 121.223 -0.178 0.000 2.653 104 L HA 0.550 4.890 4.340 -0.000 0.000 0.230 104 L C -0.475 176.117 176.870 -0.463 0.000 1.055 104 L CA 0.013 54.619 54.840 -0.390 0.000 0.880 104 L CB 0.410 42.089 42.059 -0.634 0.000 1.195 104 L HN 0.356 nan 8.230 nan 0.000 0.492 105 F N 0.566 120.489 119.950 -0.046 0.000 2.403 105 F HA 0.393 4.919 4.527 -0.000 0.000 0.326 105 F C 0.085 175.863 175.800 -0.037 0.000 1.081 105 F CA -0.644 57.329 58.000 -0.046 0.000 1.041 105 F CB 0.852 39.813 39.000 -0.065 0.000 1.234 105 F HN -0.324 nan 8.300 nan 0.000 0.503 106 K N 2.355 122.861 120.400 0.178 0.000 2.483 106 K HA 0.429 4.748 4.320 -0.000 0.000 0.256 106 K C -2.640 174.028 176.600 0.115 0.000 0.961 106 K CA -1.737 54.615 56.287 0.107 0.000 0.873 106 K CB 1.600 34.140 32.500 0.067 0.000 1.107 106 K HN 0.263 nan 8.250 nan 0.000 0.432 107 P HA 0.149 nan 4.420 nan 0.000 0.281 107 P C -0.779 176.532 177.300 0.019 0.000 1.281 107 P CA -0.804 62.371 63.100 0.124 0.000 0.811 107 P CB 0.485 32.332 31.700 0.245 0.000 1.154 108 N N -0.485 118.173 118.700 -0.069 0.000 2.219 108 N HA 0.140 4.880 4.740 -0.000 0.000 0.263 108 N C 0.080 175.418 175.510 -0.287 0.000 1.269 108 N CA -0.200 52.782 53.050 -0.113 0.000 0.831 108 N CB 0.200 38.622 38.487 -0.107 0.000 1.059 108 N HN 0.479 nan 8.380 nan 0.000 0.475 109 A N 1.953 124.711 122.820 -0.103 0.000 2.351 109 A HA 0.104 4.424 4.320 -0.000 0.000 0.257 109 A C 0.453 177.948 177.584 -0.148 0.000 1.087 109 A CA -0.285 51.625 52.037 -0.213 0.000 0.798 109 A CB 0.535 19.378 19.000 -0.262 0.000 1.033 109 A HN 0.746 nan 8.150 nan 0.000 0.488 110 D N -0.592 119.737 120.400 -0.118 0.000 2.470 110 D HA 0.231 4.871 4.640 -0.000 0.000 0.238 110 D C -0.121 176.304 176.300 0.209 0.000 1.054 110 D CA 1.143 55.194 54.000 0.084 0.000 0.896 110 D CB 0.380 41.322 40.800 0.237 0.000 1.118 110 D HN 0.586 nan 8.370 nan 0.000 0.497 111 F N -0.667 119.256 119.950 -0.045 0.000 2.779 111 F HA 0.568 5.095 4.527 -0.000 0.000 0.316 111 F C -2.045 173.716 175.800 -0.065 0.000 1.164 111 F CA -1.332 56.647 58.000 -0.034 0.000 0.924 111 F CB 1.094 40.080 39.000 -0.024 0.000 1.348 111 F HN -0.404 nan 8.300 nan 0.000 0.467 112 L N 2.281 123.558 121.223 0.090 0.000 2.362 112 L HA 0.695 5.035 4.340 -0.000 0.000 0.271 112 L C -1.465 175.477 176.870 0.121 0.000 1.002 112 L CA -1.097 53.714 54.840 -0.048 0.000 0.818 112 L CB 2.025 44.060 42.059 -0.040 0.000 1.298 112 L HN 0.704 nan 8.230 nan 0.000 0.420 113 L N 2.864 124.096 121.223 0.015 0.000 2.362 113 L HA 0.501 4.841 4.340 -0.000 0.000 0.275 113 L C -0.262 176.608 176.870 -0.000 0.000 0.998 113 L CA -0.341 54.545 54.840 0.077 0.000 0.820 113 L CB 1.733 43.866 42.059 0.123 0.000 1.270 113 L HN 0.514 nan 8.230 nan 0.000 0.415 114 R N 4.070 124.577 120.500 0.012 0.000 2.272 114 R HA 0.437 4.777 4.340 -0.000 0.000 0.334 114 R C -0.873 175.415 176.300 -0.020 0.000 1.117 114 R CA -0.437 55.656 56.100 -0.012 0.000 0.966 114 R CB 0.163 30.465 30.300 0.003 0.000 1.049 114 R HN 0.637 nan 8.270 nan 0.000 0.477 115 V N 3.038 122.928 119.914 -0.041 0.000 2.901 115 V HA -0.011 4.108 4.120 -0.000 0.000 0.307 115 V C 0.479 176.548 176.094 -0.042 0.000 1.084 115 V CA 0.461 62.732 62.300 -0.050 0.000 1.184 115 V CB 1.418 33.199 31.823 -0.071 0.000 0.941 115 V HN 0.754 nan 8.190 nan 0.000 0.493 116 S N 2.431 118.106 115.700 -0.043 0.000 2.789 116 S HA 0.705 5.175 4.470 -0.000 0.000 0.286 116 S C -0.235 174.342 174.600 -0.038 0.000 1.153 116 S CA 0.430 58.612 58.200 -0.030 0.000 1.084 116 S CB 0.386 63.579 63.200 -0.012 0.000 1.036 116 S HN 1.989 nan 8.310 nan 0.000 0.484 117 G N 4.117 112.894 108.800 -0.039 0.000 2.541 117 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.686 117 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.686 117 G C -0.266 174.561 174.900 -0.122 0.000 1.286 117 G CA -0.503 44.572 45.100 -0.042 0.000 0.894 117 G HN 0.587 nan 8.290 nan 0.000 0.575 118 M N 1.916 121.426 119.600 -0.151 0.000 2.738 118 M HA 0.206 4.685 4.480 -0.000 0.000 0.295 118 M C 2.107 178.102 176.300 -0.510 0.000 1.266 118 M CA 0.583 55.758 55.300 -0.208 0.000 0.985 118 M CB -0.620 31.952 32.600 -0.048 0.000 1.365 118 M HN 0.922 nan 8.290 nan 0.000 0.492 119 S N -0.101 115.142 115.700 -0.761 0.000 2.406 119 S HA 0.012 4.482 4.470 -0.000 0.000 0.228 119 S C 1.299 175.629 174.600 -0.450 0.000 1.020 119 S CA 0.748 58.345 58.200 -1.005 0.000 0.965 119 S CB 0.040 62.765 63.200 -0.792 0.000 0.798 119 S HN 0.453 nan 8.310 nan 0.000 0.488 120 M N 1.391 120.819 119.600 -0.287 0.000 2.869 120 M HA 0.389 4.869 4.480 -0.000 0.000 0.338 120 M C 1.173 177.394 176.300 -0.133 0.000 1.227 120 M CA -0.142 55.056 55.300 -0.170 0.000 0.946 120 M CB 0.115 32.636 32.600 -0.131 0.000 1.299 120 M HN 0.421 nan 8.290 nan 0.000 0.518 121 K N 1.303 121.619 120.400 -0.140 0.000 2.002 121 K HA -0.180 4.140 4.320 -0.000 0.000 0.209 121 K C 0.535 177.094 176.600 -0.068 0.000 1.048 121 K CA 1.942 58.170 56.287 -0.097 0.000 0.930 121 K CB 0.288 32.741 32.500 -0.079 0.000 0.714 121 K HN 0.175 nan 8.250 nan 0.000 0.438 122 D N 0.493 120.861 120.400 -0.054 0.000 2.384 122 D HA -0.095 4.545 4.640 -0.000 0.000 0.222 122 D C 1.156 177.436 176.300 -0.034 0.000 0.976 122 D CA 0.900 54.879 54.000 -0.034 0.000 0.915 122 D CB -0.040 40.748 40.800 -0.021 0.000 0.896 122 D HN 0.558 nan 8.370 nan 0.000 0.523 123 I N -5.271 115.273 120.570 -0.043 0.000 3.856 123 I HA 0.452 4.622 4.170 -0.000 0.000 0.330 123 I C 0.932 177.024 176.117 -0.042 0.000 1.546 123 I CA -0.362 60.916 61.300 -0.037 0.000 1.132 123 I CB 0.325 38.304 38.000 -0.035 0.000 1.157 123 I HN -0.082 nan 8.210 nan 0.000 0.440 124 G N 2.351 111.121 108.800 -0.050 0.000 2.160 124 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.244 124 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.244 124 G C -0.149 174.711 174.900 -0.067 0.000 1.022 124 G CA 0.176 45.243 45.100 -0.055 0.000 0.741 124 G HN 0.521 nan 8.290 nan 0.000 0.508 125 I N 1.446 121.969 120.570 -0.078 0.000 2.359 125 I HA 0.415 4.585 4.170 -0.000 0.000 0.284 125 I C 0.363 176.418 176.117 -0.103 0.000 1.018 125 I CA -0.694 60.553 61.300 -0.089 0.000 1.173 125 I CB 0.886 38.831 38.000 -0.092 0.000 1.326 125 I HN -0.024 nan 8.210 nan 0.000 0.462 126 M N 3.444 122.982 119.600 -0.102 0.000 2.537 126 M HA 0.314 4.794 4.480 -0.000 0.000 0.324 126 M C -0.199 176.042 176.300 -0.097 0.000 1.187 126 M CA -0.851 54.385 55.300 -0.107 0.000 0.993 126 M CB 1.105 33.630 32.600 -0.124 0.000 1.666 126 M HN 0.337 nan 8.290 nan 0.000 0.461 127 D N 1.131 121.479 120.400 -0.087 0.000 2.502 127 D HA 0.282 4.922 4.640 -0.000 0.000 0.249 127 D C 1.147 177.408 176.300 -0.065 0.000 1.188 127 D CA 1.967 55.927 54.000 -0.067 0.000 0.890 127 D CB 0.296 41.068 40.800 -0.047 0.000 1.140 127 D HN 0.852 nan 8.370 nan 0.000 0.505 128 G N 3.495 112.262 108.800 -0.056 0.000 2.184 128 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.206 128 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.206 128 G C 0.113 174.979 174.900 -0.057 0.000 0.995 128 G CA -0.026 45.045 45.100 -0.047 0.000 0.651 128 G HN 0.589 nan 8.290 nan 0.000 0.511 129 D N 0.470 120.828 120.400 -0.071 0.000 2.378 129 D HA 0.418 5.058 4.640 -0.000 0.000 0.238 129 D C 1.010 177.265 176.300 -0.075 0.000 1.180 129 D CA 0.259 54.214 54.000 -0.075 0.000 0.895 129 D CB 0.696 41.447 40.800 -0.082 0.000 1.192 129 D HN 0.333 nan 8.370 nan 0.000 0.438 130 L N 1.637 122.808 121.223 -0.086 0.000 2.265 130 L HA 0.293 4.633 4.340 -0.000 0.000 0.289 130 L C -0.126 176.669 176.870 -0.124 0.000 1.033 130 L CA -0.903 53.876 54.840 -0.103 0.000 0.814 130 L CB 0.800 42.779 42.059 -0.134 0.000 1.203 130 L HN 0.074 nan 8.230 nan 0.000 0.423 131 L N 3.649 124.787 121.223 -0.141 0.000 2.276 131 L HA 0.580 4.920 4.340 -0.000 0.000 0.286 131 L C 0.321 176.994 176.870 -0.328 0.000 1.061 131 L CA 0.054 54.773 54.840 -0.201 0.000 0.807 131 L CB 1.340 43.300 42.059 -0.164 0.000 1.177 131 L HN 0.692 nan 8.230 nan 0.000 0.429 132 A N 5.657 128.205 122.820 -0.455 0.000 2.309 132 A HA 0.648 4.968 4.320 -0.000 0.000 0.290 132 A C -0.823 176.376 177.584 -0.642 0.000 1.206 132 A CA -0.384 51.228 52.037 -0.709 0.000 0.850 132 A CB 0.157 18.330 19.000 -1.379 0.000 1.118 132 A HN 0.532 nan 8.150 nan 0.000 0.523 133 V N 3.208 122.667 119.914 -0.758 0.000 2.789 133 V HA 0.319 4.439 4.120 -0.000 0.000 0.311 133 V C -0.531 175.257 176.094 -0.510 0.000 1.073 133 V CA -0.778 61.105 62.300 -0.696 0.000 0.921 133 V CB 1.806 33.041 31.823 -0.980 0.000 1.009 133 V HN 0.926 nan 8.190 nan 0.000 0.426 134 H N 3.763 122.675 119.070 -0.264 0.000 2.552 134 H HA 0.333 4.889 4.556 -0.000 0.000 0.311 134 H C -0.002 175.365 175.328 0.066 0.000 1.071 134 H CA -0.560 55.442 56.048 -0.077 0.000 1.307 134 H CB 1.209 30.943 29.762 -0.047 0.000 1.416 134 H HN 0.628 nan 8.280 nan 0.000 0.464 135 K N 4.620 125.333 120.400 0.521 0.000 2.083 135 K HA 0.081 4.401 4.320 -0.000 0.000 0.246 135 K C -0.452 176.254 176.600 0.176 0.000 1.160 135 K CA 0.142 56.648 56.287 0.365 0.000 1.060 135 K CB -0.209 32.478 32.500 0.311 0.000 1.417 135 K HN 0.619 nan 8.250 nan 0.000 0.329 136 T N 1.253 115.830 114.554 0.039 0.000 2.865 136 T HA 0.267 4.617 4.350 -0.000 0.000 0.294 136 T C -0.042 174.644 174.700 -0.023 0.000 1.119 136 T CA -0.472 61.587 62.100 -0.067 0.000 1.007 136 T CB 1.740 70.444 68.868 -0.273 0.000 1.225 136 T HN 0.439 nan 8.240 nan 0.000 0.515 137 Q N 0.382 120.169 119.800 -0.023 0.000 2.322 137 Q HA 0.279 4.619 4.340 -0.000 0.000 0.250 137 Q C -0.446 175.555 176.000 0.003 0.000 0.853 137 Q CA -0.039 55.767 55.803 0.005 0.000 0.951 137 Q CB 0.470 29.218 28.738 0.017 0.000 1.114 137 Q HN 0.633 nan 8.270 nan 0.000 0.523 138 D N 1.395 121.782 120.400 -0.021 0.000 2.383 138 D HA 0.207 4.847 4.640 -0.000 0.000 0.245 138 D C -0.727 175.558 176.300 -0.026 0.000 1.263 138 D CA -0.199 53.789 54.000 -0.019 0.000 0.936 138 D CB 0.390 41.175 40.800 -0.025 0.000 1.053 138 D HN -0.030 nan 8.370 nan 0.000 0.507 139 V N 1.304 121.216 119.914 -0.004 0.000 2.864 139 V HA 0.719 4.839 4.120 -0.000 0.000 0.314 139 V C 0.100 176.198 176.094 0.007 0.000 1.073 139 V CA -1.148 61.151 62.300 -0.001 0.000 0.956 139 V CB 1.880 33.711 31.823 0.013 0.000 1.023 139 V HN 0.306 nan 8.190 nan 0.000 0.435 140 R N 1.249 121.751 120.500 0.004 0.000 2.875 140 R HA 0.527 4.867 4.340 -0.000 0.000 0.251 140 R C -0.569 175.735 176.300 0.008 0.000 1.123 140 R CA -0.950 55.153 56.100 0.004 0.000 1.064 140 R CB 0.736 31.037 30.300 0.001 0.000 1.205 140 R HN 0.801 nan 8.270 nan 0.000 0.503 141 N N 0.048 118.750 118.700 0.005 0.000 2.454 141 N HA 0.165 4.905 4.740 -0.000 0.000 0.254 141 N C 0.873 176.386 175.510 0.006 0.000 1.228 141 N CA 1.637 54.690 53.050 0.005 0.000 0.900 141 N CB 0.767 39.255 38.487 0.001 0.000 1.089 141 N HN 0.811 nan 8.380 nan 0.000 0.449 142 G N 0.154 108.958 108.800 0.007 0.000 2.225 142 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.254 142 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.254 142 G C 0.185 175.088 174.900 0.005 0.000 0.988 142 G CA -0.010 45.093 45.100 0.006 0.000 0.625 142 G HN 0.585 nan 8.290 nan 0.000 0.527 143 Q N -0.366 119.438 119.800 0.006 0.000 2.471 143 Q HA 0.526 4.866 4.340 -0.000 0.000 0.223 143 Q C 0.084 176.086 176.000 0.002 0.000 1.045 143 Q CA -0.066 55.739 55.803 0.003 0.000 0.956 143 Q CB 1.492 30.232 28.738 0.004 0.000 1.249 143 Q HN 0.215 nan 8.270 nan 0.000 0.549 144 V N 1.457 121.367 119.914 -0.007 0.000 2.398 144 V HA 0.471 4.591 4.120 -0.000 0.000 0.286 144 V C -0.373 175.711 176.094 -0.017 0.000 1.026 144 V CA -0.394 61.897 62.300 -0.015 0.000 0.868 144 V CB 1.537 33.343 31.823 -0.029 0.000 0.982 144 V HN 0.469 nan 8.190 nan 0.000 0.443 145 V N 5.394 125.302 119.914 -0.011 0.000 3.078 145 V HA 0.614 4.734 4.120 -0.000 0.000 0.311 145 V C -0.984 175.102 176.094 -0.013 0.000 1.138 145 V CA -0.460 61.838 62.300 -0.004 0.000 1.007 145 V CB 2.948 34.786 31.823 0.025 0.000 1.045 145 V HN 0.562 nan 8.190 nan 0.000 0.432 146 V N 4.834 124.743 119.914 -0.007 0.000 2.311 146 V HA 0.821 4.941 4.120 -0.000 0.000 0.275 146 V C 0.419 176.481 176.094 -0.053 0.000 1.022 146 V CA 0.078 62.372 62.300 -0.011 0.000 0.830 146 V CB 0.752 32.603 31.823 0.047 0.000 1.012 146 V HN 1.070 nan 8.190 nan 0.000 0.452 147 A N 5.046 127.793 122.820 -0.123 0.000 2.322 147 A HA 0.920 5.240 4.320 -0.000 0.000 0.327 147 A C -0.069 177.335 177.584 -0.300 0.000 1.134 147 A CA -0.914 50.941 52.037 -0.303 0.000 0.831 147 A CB 1.341 20.059 19.000 -0.471 0.000 1.288 147 A HN 0.739 nan 8.150 nan 0.000 0.472 148 R N 1.461 121.710 120.500 -0.418 0.000 2.487 148 R HA 0.439 4.779 4.340 -0.000 0.000 0.288 148 R C -1.602 174.534 176.300 -0.273 0.000 1.394 148 R CA -0.265 55.678 56.100 -0.262 0.000 1.155 148 R CB 0.235 30.431 30.300 -0.173 0.000 1.156 148 R HN 0.691 nan 8.270 nan 0.000 0.553 149 I N 4.759 125.209 120.570 -0.200 0.000 2.329 149 I HA 0.042 4.212 4.170 -0.000 0.000 0.295 149 I C -0.202 175.899 176.117 -0.027 0.000 1.109 149 I CA 0.028 61.283 61.300 -0.076 0.000 1.297 149 I CB 0.621 38.624 38.000 0.006 0.000 1.433 149 I HN 0.620 nan 8.210 nan 0.000 0.509 150 D N 5.746 126.140 120.400 -0.009 0.000 2.812 150 D HA -0.200 4.440 4.640 -0.000 0.000 0.237 150 D C 0.184 176.474 176.300 -0.016 0.000 1.162 150 D CA 0.789 54.789 54.000 -0.000 0.000 0.740 150 D CB -0.715 40.094 40.800 0.015 0.000 1.000 150 D HN 0.767 nan 8.370 nan 0.000 0.416 151 D N -0.949 119.432 120.400 -0.031 0.000 3.059 151 D HA -0.245 4.395 4.640 -0.000 0.000 0.213 151 D C 0.353 176.630 176.300 -0.038 0.000 1.144 151 D CA 1.528 55.507 54.000 -0.035 0.000 0.975 151 D CB -0.683 40.103 40.800 -0.023 0.000 1.125 151 D HN 0.726 nan 8.370 nan 0.000 0.412 152 E N 0.886 121.060 120.200 -0.042 0.000 2.101 152 E HA 0.339 4.689 4.350 -0.000 0.000 0.260 152 E C -0.271 176.296 176.600 -0.055 0.000 0.897 152 E CA -0.504 55.874 56.400 -0.036 0.000 0.744 152 E CB 1.030 30.719 29.700 -0.019 0.000 1.140 152 E HN -0.141 nan 8.360 nan 0.000 0.419 153 V N 4.210 124.093 119.914 -0.052 0.000 2.540 153 V HA 0.080 4.200 4.120 -0.000 0.000 0.297 153 V C 0.281 176.347 176.094 -0.046 0.000 1.024 153 V CA 0.596 62.861 62.300 -0.057 0.000 1.105 153 V CB 1.047 32.847 31.823 -0.038 0.000 0.938 153 V HN 0.698 nan 8.190 nan 0.000 0.482 154 T N 3.958 118.476 114.554 -0.060 0.000 2.903 154 T HA 0.534 4.884 4.350 -0.000 0.000 0.299 154 T C -0.875 173.798 174.700 -0.046 0.000 1.093 154 T CA -0.459 61.615 62.100 -0.045 0.000 1.002 154 T CB 2.062 70.908 68.868 -0.037 0.000 1.127 154 T HN 0.579 nan 8.240 nan 0.000 0.488 155 V N 1.476 121.365 119.914 -0.042 0.000 2.483 155 V HA 0.941 5.061 4.120 -0.000 0.000 0.297 155 V C -0.820 175.246 176.094 -0.047 0.000 1.027 155 V CA -0.143 62.130 62.300 -0.045 0.000 0.855 155 V CB 0.389 32.180 31.823 -0.054 0.000 0.995 155 V HN 1.309 nan 8.190 nan 0.000 0.424 156 A N 6.030 128.832 122.820 -0.029 0.000 2.536 156 A HA 0.766 5.086 4.320 -0.000 0.000 0.293 156 A C -0.894 176.688 177.584 -0.004 0.000 1.119 156 A CA -0.996 51.029 52.037 -0.020 0.000 0.654 156 A CB 1.264 20.264 19.000 0.001 0.000 1.291 156 A HN 0.917 nan 8.150 nan 0.000 0.439 157 R N 0.402 120.902 120.500 0.001 0.000 2.234 157 R HA 0.478 4.818 4.340 -0.000 0.000 0.324 157 R C -0.822 175.495 176.300 0.028 0.000 1.054 157 R CA -0.445 55.660 56.100 0.009 0.000 0.912 157 R CB 0.360 30.661 30.300 0.002 0.000 1.030 157 R HN 0.678 nan 8.270 nan 0.000 0.455 158 L N 3.866 125.110 121.223 0.034 0.000 2.417 158 L HA 0.254 4.594 4.340 -0.000 0.000 0.268 158 L C -0.532 176.356 176.870 0.030 0.000 1.158 158 L CA 0.716 55.586 54.840 0.051 0.000 0.819 158 L CB 0.621 42.716 42.059 0.061 0.000 1.112 158 L HN 0.653 nan 8.230 nan 0.000 0.458 159 K N 4.560 124.975 120.400 0.025 0.000 2.805 159 K HA 0.203 4.523 4.320 -0.000 0.000 0.276 159 K C -1.377 175.216 176.600 -0.012 0.000 1.209 159 K CA -0.540 55.750 56.287 0.006 0.000 1.065 159 K CB 0.520 33.024 32.500 0.007 0.000 1.363 159 K HN 0.735 nan 8.250 nan 0.000 0.546 160 K N 2.027 122.413 120.400 -0.024 0.000 2.118 160 K HA 0.296 4.616 4.320 -0.000 0.000 0.267 160 K C -0.530 176.042 176.600 -0.045 0.000 0.991 160 K CA -0.670 55.584 56.287 -0.055 0.000 0.916 160 K CB 1.495 33.950 32.500 -0.075 0.000 1.041 160 K HN 0.303 nan 8.250 nan 0.000 0.455 161 Q N 1.551 121.318 119.800 -0.056 0.000 3.429 161 Q HA 0.211 4.551 4.340 -0.000 0.000 0.237 161 Q C 0.083 176.053 176.000 -0.050 0.000 0.932 161 Q CA -0.113 55.664 55.803 -0.043 0.000 0.731 161 Q CB 1.496 30.214 28.738 -0.033 0.000 1.383 161 Q HN 1.115 nan 8.270 nan 0.000 0.446 162 G N 2.218 110.987 108.800 -0.051 0.000 3.181 162 G HA2 -0.476 3.484 3.960 -0.000 0.000 0.322 162 G HA3 -0.476 3.484 3.960 -0.000 0.000 0.322 162 G C 0.678 175.535 174.900 -0.072 0.000 1.246 162 G CA 1.110 46.179 45.100 -0.051 0.000 0.989 162 G HN 0.573 nan 8.290 nan 0.000 0.607 163 N N 0.709 119.368 118.700 -0.068 0.000 2.415 163 N HA 0.152 4.892 4.740 -0.000 0.000 0.174 163 N C 0.888 176.335 175.510 -0.104 0.000 1.048 163 N CA 0.650 53.650 53.050 -0.083 0.000 0.895 163 N CB 0.307 38.760 38.487 -0.057 0.000 1.036 163 N HN 0.446 nan 8.380 nan 0.000 0.449 164 K N 2.048 122.398 120.400 -0.084 0.000 2.284 164 K HA 0.214 4.534 4.320 -0.000 0.000 0.287 164 K C -1.222 175.315 176.600 -0.105 0.000 1.081 164 K CA -0.060 56.179 56.287 -0.081 0.000 0.910 164 K CB 0.477 32.948 32.500 -0.049 0.000 1.088 164 K HN -0.188 nan 8.250 nan 0.000 0.478 165 V N 4.652 124.476 119.914 -0.150 0.000 2.370 165 V HA 0.207 4.327 4.120 -0.000 0.000 0.283 165 V C -0.276 175.778 176.094 -0.067 0.000 1.023 165 V CA -0.692 61.507 62.300 -0.170 0.000 0.857 165 V CB 1.293 32.863 31.823 -0.422 0.000 0.985 165 V HN 0.777 nan 8.190 nan 0.000 0.443 166 E N 4.658 124.844 120.200 -0.023 0.000 2.133 166 E HA 0.558 4.908 4.350 -0.000 0.000 0.274 166 E C -1.327 175.301 176.600 0.046 0.000 0.930 166 E CA -0.588 55.821 56.400 0.016 0.000 0.770 166 E CB 1.269 30.974 29.700 0.008 0.000 1.104 166 E HN 0.611 nan 8.360 nan 0.000 0.403 167 L N 5.824 127.091 121.223 0.072 0.000 2.276 167 L HA 0.360 4.700 4.340 -0.000 0.000 0.286 167 L C -0.913 175.991 176.870 0.057 0.000 1.024 167 L CA -0.745 54.142 54.840 0.079 0.000 0.826 167 L CB 0.635 42.761 42.059 0.112 0.000 1.211 167 L HN 0.415 nan 8.230 nan 0.000 0.422 168 L N 6.118 127.365 121.223 0.040 0.000 2.325 168 L HA 0.575 4.915 4.340 -0.000 0.000 0.279 168 L C -2.146 174.736 176.870 0.019 0.000 1.054 168 L CA -1.332 53.528 54.840 0.034 0.000 0.804 168 L CB 0.803 42.877 42.059 0.025 0.000 1.200 168 L HN 0.330 nan 8.230 nan 0.000 0.436 169 P HA 0.249 nan 4.420 nan 0.000 0.287 169 P C -1.034 176.253 177.300 -0.022 0.000 1.270 169 P CA -0.665 62.423 63.100 -0.020 0.000 0.844 169 P CB 1.059 32.760 31.700 0.003 0.000 1.068 170 E N 2.400 122.563 120.200 -0.062 0.000 2.069 170 E HA 0.286 4.636 4.350 -0.000 0.000 0.254 170 E C -0.424 176.146 176.600 -0.050 0.000 1.088 170 E CA 0.114 56.487 56.400 -0.045 0.000 1.017 170 E CB -0.485 29.186 29.700 -0.050 0.000 1.226 170 E HN 0.380 nan 8.360 nan 0.000 0.458 171 N N 0.197 118.895 118.700 -0.004 0.000 3.997 171 N HA -0.080 4.660 4.740 -0.000 0.000 0.209 171 N C 0.101 175.672 175.510 0.103 0.000 1.108 171 N CA 0.039 53.113 53.050 0.039 0.000 1.020 171 N CB 0.827 39.324 38.487 0.017 0.000 1.628 171 N HN 0.045 nan 8.380 nan 0.000 0.588 172 S N 1.330 117.086 115.700 0.093 0.000 2.528 172 S HA 0.108 4.578 4.470 -0.000 0.000 0.219 172 S C 0.749 175.403 174.600 0.090 0.000 0.985 172 S CA 0.403 58.650 58.200 0.078 0.000 0.914 172 S CB 0.043 63.271 63.200 0.046 0.000 0.776 172 S HN 0.640 nan 8.310 nan 0.000 0.526 173 E N -0.082 120.204 120.200 0.143 0.000 2.474 173 E HA 0.256 4.606 4.350 -0.000 0.000 0.194 173 E C -0.791 175.807 176.600 -0.003 0.000 1.041 173 E CA 0.003 56.447 56.400 0.072 0.000 0.874 173 E CB 0.190 29.932 29.700 0.070 0.000 0.914 173 E HN 0.523 nan 8.360 nan 0.000 0.498 174 F N 1.694 121.642 119.950 -0.004 0.000 2.450 174 F HA 0.258 4.785 4.527 -0.000 0.000 0.332 174 F C 0.403 176.203 175.800 0.000 0.000 1.093 174 F CA -1.113 56.886 58.000 -0.002 0.000 1.003 174 F CB 1.273 40.271 39.000 -0.003 0.000 1.151 174 F HN -0.262 nan 8.300 nan 0.000 0.474 175 K N 2.281 122.760 120.400 0.132 0.000 2.123 175 K HA 0.673 4.993 4.320 -0.000 0.000 0.248 175 K C -3.005 173.656 176.600 0.102 0.000 0.969 175 K CA -2.061 54.276 56.287 0.083 0.000 0.882 175 K CB 0.845 33.361 32.500 0.028 0.000 1.080 175 K HN 0.151 nan 8.250 nan 0.000 0.441 176 P HA 0.053 nan 4.420 nan 0.000 0.268 176 P C -0.849 176.489 177.300 0.065 0.000 1.204 176 P CA 0.079 63.218 63.100 0.064 0.000 0.768 176 P CB 0.320 32.046 31.700 0.044 0.000 0.842 177 I N 3.369 123.984 120.570 0.074 0.000 2.281 177 I HA 0.106 4.276 4.170 -0.000 0.000 0.293 177 I C -0.043 176.117 176.117 0.071 0.000 1.085 177 I CA -0.646 60.699 61.300 0.075 0.000 1.257 177 I CB 0.608 38.661 38.000 0.088 0.000 1.430 177 I HN 0.010 nan 8.210 nan 0.000 0.489 178 V N 7.400 127.345 119.914 0.052 0.000 2.546 178 V HA 0.381 4.501 4.120 -0.000 0.000 0.284 178 V C 0.250 176.369 176.094 0.042 0.000 1.050 178 V CA -0.528 61.794 62.300 0.037 0.000 0.981 178 V CB 1.503 33.337 31.823 0.019 0.000 0.990 178 V HN 0.373 nan 8.190 nan 0.000 0.474 179 V N 2.935 122.864 119.914 0.025 0.000 2.823 179 V HA 0.546 4.666 4.120 -0.000 0.000 0.312 179 V C -0.872 175.192 176.094 -0.050 0.000 1.072 179 V CA -0.575 61.739 62.300 0.022 0.000 0.937 179 V CB 2.272 34.158 31.823 0.104 0.000 1.013 179 V HN 0.915 nan 8.190 nan 0.000 0.430 180 D N 2.410 122.791 120.400 -0.032 0.000 2.469 180 D HA 0.384 5.024 4.640 -0.000 0.000 0.251 180 D C 0.511 176.786 176.300 -0.042 0.000 1.173 180 D CA -0.430 53.539 54.000 -0.052 0.000 0.882 180 D CB 1.912 42.696 40.800 -0.026 0.000 1.129 180 D HN 0.300 nan 8.370 nan 0.000 0.549 181 L N 3.169 124.342 121.223 -0.084 0.000 2.349 181 L HA -0.068 4.272 4.340 -0.000 0.000 0.220 181 L C 2.349 179.212 176.870 -0.011 0.000 1.130 181 L CA 1.097 55.909 54.840 -0.046 0.000 0.791 181 L CB -0.287 41.721 42.059 -0.085 0.000 0.918 181 L HN 0.282 nan 8.230 nan 0.000 0.444 182 R N 0.133 120.622 120.500 -0.018 0.000 2.237 182 R HA -0.103 4.237 4.340 -0.000 0.000 0.219 182 R C 1.076 177.377 176.300 0.002 0.000 1.080 182 R CA 1.118 57.213 56.100 -0.008 0.000 0.995 182 R CB -0.096 30.196 30.300 -0.014 0.000 0.875 182 R HN 0.613 nan 8.270 nan 0.000 0.462 183 Q N -0.724 119.080 119.800 0.008 0.000 2.023 183 Q HA 0.180 4.520 4.340 -0.000 0.000 0.211 183 Q C -0.779 175.237 176.000 0.027 0.000 0.787 183 Q CA -0.190 55.622 55.803 0.015 0.000 1.035 183 Q CB 0.983 29.728 28.738 0.010 0.000 1.221 183 Q HN 0.109 nan 8.270 nan 0.000 0.443 184 Q N 1.364 121.189 119.800 0.040 0.000 2.309 184 Q HA 0.401 4.740 4.340 -0.000 0.000 0.273 184 Q C -1.075 174.983 176.000 0.097 0.000 1.040 184 Q CA -0.595 55.249 55.803 0.068 0.000 0.834 184 Q CB 2.319 31.111 28.738 0.089 0.000 1.345 184 Q HN 0.302 nan 8.270 nan 0.000 0.414 185 S N 1.054 116.810 115.700 0.092 0.000 2.580 185 S HA 0.674 5.144 4.470 -0.000 0.000 0.274 185 S C -0.574 174.136 174.600 0.184 0.000 1.329 185 S CA -0.340 57.925 58.200 0.109 0.000 1.036 185 S CB 0.624 63.858 63.200 0.057 0.000 0.919 185 S HN 0.554 nan 8.310 nan 0.000 0.515 186 F N 0.969 120.919 119.950 -0.001 0.000 2.881 186 F HA 0.383 4.910 4.527 -0.000 0.000 0.348 186 F C -1.078 174.722 175.800 -0.001 0.000 1.240 186 F CA -0.139 57.861 58.000 0.000 0.000 1.130 186 F CB 1.261 40.261 39.000 0.001 0.000 1.417 186 F HN 0.756 nan 8.300 nan 0.000 0.585 187 T N 6.636 121.095 114.554 -0.158 0.000 2.841 187 T HA 0.536 4.886 4.350 -0.000 0.000 0.283 187 T C -0.425 174.168 174.700 -0.178 0.000 1.000 187 T CA -0.634 61.429 62.100 -0.063 0.000 0.977 187 T CB 1.871 70.708 68.868 -0.051 0.000 0.979 187 T HN 0.301 nan 8.240 nan 0.000 0.446 188 I N 3.699 124.255 120.570 -0.023 0.000 2.396 188 I HA 0.145 4.315 4.170 -0.000 0.000 0.289 188 I C 1.318 177.424 176.117 -0.018 0.000 1.056 188 I CA -0.049 61.239 61.300 -0.019 0.000 1.365 188 I CB 0.948 38.989 38.000 0.068 0.000 1.407 188 I HN 0.729 nan 8.210 nan 0.000 0.509 189 E N 4.435 124.621 120.200 -0.024 0.000 2.122 189 E HA 0.189 4.539 4.350 -0.000 0.000 0.190 189 E C 0.998 177.666 176.600 0.114 0.000 0.977 189 E CA 0.358 56.769 56.400 0.017 0.000 0.820 189 E CB 0.569 30.276 29.700 0.013 0.000 0.770 189 E HN 0.862 nan 8.360 nan 0.000 0.462 190 G N 0.253 109.122 108.800 0.116 0.000 2.320 190 G HA2 0.318 4.278 3.960 -0.000 0.000 0.296 190 G HA3 0.318 4.278 3.960 -0.000 0.000 0.296 190 G C -2.063 172.868 174.900 0.051 0.000 1.306 190 G CA -0.703 44.473 45.100 0.126 0.000 0.836 190 G HN 0.043 nan 8.290 nan 0.000 0.517 191 L N 0.941 122.178 121.223 0.024 0.000 2.295 191 L HA 0.864 5.204 4.340 -0.000 0.000 0.285 191 L C 0.655 177.491 176.870 -0.056 0.000 1.035 191 L CA -0.525 54.309 54.840 -0.010 0.000 0.806 191 L CB 1.145 43.196 42.059 -0.013 0.000 1.214 191 L HN 1.320 nan 8.230 nan 0.000 0.426 192 A N 4.606 127.380 122.820 -0.076 0.000 2.396 192 A HA 0.476 4.796 4.320 -0.000 0.000 0.279 192 A C 0.824 178.341 177.584 -0.112 0.000 1.165 192 A CA 0.169 52.128 52.037 -0.129 0.000 0.824 192 A CB 0.039 18.975 19.000 -0.107 0.000 1.100 192 A HN 1.237 nan 8.150 nan 0.000 0.516 193 V N 1.053 120.859 119.914 -0.180 0.000 3.455 193 V HA 0.621 4.741 4.120 -0.000 0.000 0.250 193 V C 0.826 176.865 176.094 -0.092 0.000 1.230 193 V CA 0.756 62.987 62.300 -0.114 0.000 1.105 193 V CB -0.636 31.131 31.823 -0.094 0.000 0.850 193 V HN 1.271 nan 8.190 nan 0.000 0.461 194 G N -0.710 107.926 108.800 -0.274 0.000 2.550 194 G HA2 0.599 4.559 3.960 -0.000 0.000 0.293 194 G HA3 0.599 4.559 3.960 -0.000 0.000 0.293 194 G C -1.980 172.808 174.900 -0.186 0.000 1.402 194 G CA -0.116 44.916 45.100 -0.112 0.000 0.784 194 G HN 0.313 nan 8.290 nan 0.000 0.482 195 V N 0.045 119.955 119.914 -0.006 0.000 2.925 195 V HA 0.653 4.773 4.120 -0.000 0.000 0.311 195 V C -0.738 175.380 176.094 0.041 0.000 1.104 195 V CA -0.586 61.691 62.300 -0.038 0.000 0.954 195 V CB 1.988 33.788 31.823 -0.040 0.000 1.022 195 V HN 0.667 nan 8.190 nan 0.000 0.427 196 I N 3.566 124.133 120.570 -0.005 0.000 2.468 196 I HA 0.538 4.708 4.170 -0.000 0.000 0.285 196 I C -0.283 175.817 176.117 -0.028 0.000 1.039 196 I CA -0.389 60.918 61.300 0.012 0.000 1.074 196 I CB 1.819 39.830 38.000 0.019 0.000 1.228 196 I HN 0.521 nan 8.210 nan 0.000 0.436 197 R N 5.833 126.328 120.500 -0.009 0.000 2.393 197 R HA 0.432 4.771 4.340 -0.000 0.000 0.310 197 R C -0.249 176.071 176.300 0.033 0.000 0.968 197 R CA -0.373 55.719 56.100 -0.013 0.000 0.867 197 R CB 0.914 31.194 30.300 -0.033 0.000 1.124 197 R HN 0.743 nan 8.270 nan 0.000 0.450 198 N N 2.814 121.536 118.700 0.037 0.000 2.536 198 N HA 0.055 4.795 4.740 -0.000 0.000 0.286 198 N C -0.402 175.195 175.510 0.144 0.000 1.577 198 N CA -0.444 52.658 53.050 0.087 0.000 0.883 198 N CB 1.094 39.596 38.487 0.024 0.000 1.390 198 N HN 0.624 nan 8.380 nan 0.000 0.491 199 G N 0.892 109.819 108.800 0.211 0.000 2.432 199 G HA2 0.097 4.057 3.960 -0.000 0.000 0.239 199 G HA3 0.097 4.057 3.960 -0.000 0.000 0.239 199 G C 0.243 175.401 174.900 0.430 0.000 1.291 199 G CA -0.101 45.185 45.100 0.310 0.000 0.863 199 G HN 0.454 nan 8.290 nan 0.000 0.560 200 D N 0.111 120.674 120.400 0.271 0.000 2.561 200 D HA 0.073 4.713 4.640 -0.000 0.000 0.232 200 D C 0.546 176.906 176.300 0.100 0.000 1.198 200 D CA -0.984 53.091 54.000 0.126 0.000 0.826 200 D CB -0.500 40.337 40.800 0.062 0.000 0.992 200 D HN 0.610 nan 8.370 nan 0.000 0.490 201 W N 0.591 121.893 121.300 0.004 0.000 2.123 201 W HA 0.387 5.047 4.660 -0.000 0.000 0.351 201 W C -0.517 176.004 176.519 0.004 0.000 1.292 201 W CA -1.096 56.251 57.345 0.004 0.000 1.263 201 W CB 0.468 29.930 29.460 0.003 0.000 1.165 201 W HN -0.035 nan 8.180 nan 0.000 0.590 202 L N 0.000 121.226 121.223 0.005 0.000 2.949 202 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 202 L CA 0.000 54.780 54.840 -0.100 0.000 0.813 202 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 202 L HN 0.000 nan 8.230 nan 0.000 0.502