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 1wnt_1_C DATA FIRST_RESID 1 DATA SEQUENCE MELFLAGRRV LVTGAGKGIG RGTVQALHAT GARVVAVSRT QADLDSLVRE DATA SEQUENCE CPGIEPVCVD LGDWEATERA LGSVGPVDLL VNNAAVALLQ PFLEVTKEAF DATA SEQUENCE DRSFEVNLRA VIQVSQIVAR GLIARGVPGA IVNVSSQcSQ RAVTNHSVYc DATA SEQUENCE STKGALDMLT KVMALELGPH KIRVNAVNPT VVMTSMGQAT WSDPHKAKTM DATA SEQUENCE LNRIPLGKFA EVEHVVNAIL FLLSDRSGMT TGSTLPVEGG FWAC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.338 176.300 0.064 0.000 1.140 1 M CA 0.000 55.330 55.300 0.050 0.000 0.988 1 M CB 0.000 32.646 32.600 0.077 0.000 1.302 2 E N 4.665 124.890 120.200 0.041 0.000 1.861 2 E HA 0.222 4.572 4.350 0.000 0.000 0.263 2 E C 0.782 177.445 176.600 0.105 0.000 1.137 2 E CA 0.006 56.452 56.400 0.077 0.000 0.944 2 E CB 0.102 29.794 29.700 -0.013 0.000 1.092 2 E HN 0.722 nan 8.360 nan 0.000 0.420 3 L N 2.061 123.374 121.223 0.149 0.000 2.013 3 L HA -0.184 4.156 4.340 0.000 0.000 0.212 3 L C 0.673 177.690 176.870 0.245 0.000 1.073 3 L CA 0.924 55.851 54.840 0.146 0.000 0.753 3 L CB -0.316 41.817 42.059 0.123 0.000 0.890 3 L HN 0.534 nan 8.230 nan 0.000 0.432 4 F N -1.254 118.698 119.950 0.003 0.000 3.023 4 F HA -0.212 4.315 4.527 0.000 0.000 0.297 4 F C 1.021 176.816 175.800 -0.009 0.000 0.858 4 F CA 0.076 58.073 58.000 -0.004 0.000 1.222 4 F CB -1.697 37.299 39.000 -0.006 0.000 1.263 4 F HN -0.076 nan 8.300 nan 0.000 0.565 5 L N -0.392 120.869 121.223 0.063 0.000 2.509 5 L HA 0.300 4.640 4.340 0.000 0.000 0.222 5 L C 1.739 178.579 176.870 -0.050 0.000 1.123 5 L CA 0.565 55.411 54.840 0.011 0.000 0.856 5 L CB -0.412 41.660 42.059 0.022 0.000 0.985 5 L HN 0.347 nan 8.230 nan 0.000 0.456 6 A N 0.748 123.508 122.820 -0.100 0.000 2.584 6 A HA 0.300 4.620 4.320 0.000 0.000 0.239 6 A C 1.515 179.015 177.584 -0.139 0.000 1.043 6 A CA 0.826 52.784 52.037 -0.132 0.000 0.756 6 A CB -0.465 18.425 19.000 -0.184 0.000 0.963 6 A HN 0.625 nan 8.150 nan 0.000 0.511 7 G N 2.290 111.032 108.800 -0.098 0.000 2.162 7 G HA2 -0.261 3.699 3.960 0.000 0.000 0.260 7 G HA3 -0.261 3.699 3.960 0.000 0.000 0.260 7 G C 0.259 175.123 174.900 -0.060 0.000 0.976 7 G CA 0.737 45.788 45.100 -0.082 0.000 0.655 7 G HN 1.050 nan 8.290 nan 0.000 0.533 8 R N -0.708 119.763 120.500 -0.048 0.000 2.668 8 R HA 0.649 4.990 4.340 0.000 0.000 0.279 8 R C 0.298 176.587 176.300 -0.018 0.000 0.976 8 R CA -1.070 55.012 56.100 -0.030 0.000 0.978 8 R CB 1.268 31.554 30.300 -0.023 0.000 1.133 8 R HN 0.149 nan 8.270 nan 0.000 0.484 9 R N 1.432 121.923 120.500 -0.014 0.000 2.351 9 R HA 0.142 4.482 4.340 0.000 0.000 0.318 9 R C -0.937 175.358 176.300 -0.008 0.000 1.055 9 R CA 0.018 56.111 56.100 -0.010 0.000 0.968 9 R CB 0.425 30.717 30.300 -0.013 0.000 0.974 9 R HN 0.343 nan 8.270 nan 0.000 0.439 10 V N 6.757 126.669 119.914 -0.003 0.000 2.378 10 V HA 0.288 4.408 4.120 0.000 0.000 0.288 10 V C -0.297 175.794 176.094 -0.005 0.000 1.016 10 V CA -0.870 61.429 62.300 -0.002 0.000 0.840 10 V CB 1.480 33.306 31.823 0.005 0.000 0.994 10 V HN 0.643 nan 8.190 nan 0.000 0.431 11 L N 5.930 127.147 121.223 -0.010 0.000 2.289 11 L HA 0.716 5.056 4.340 0.000 0.000 0.285 11 L C -0.773 176.089 176.870 -0.014 0.000 1.049 11 L CA -0.207 54.624 54.840 -0.015 0.000 0.804 11 L CB 1.451 43.496 42.059 -0.023 0.000 1.195 11 L HN 0.500 nan 8.230 nan 0.000 0.428 12 V N 3.628 123.533 119.914 -0.015 0.000 2.407 12 V HA 0.375 4.495 4.120 0.000 0.000 0.291 12 V C 0.255 176.338 176.094 -0.018 0.000 1.018 12 V CA -0.519 61.774 62.300 -0.013 0.000 0.842 12 V CB 1.669 33.486 31.823 -0.010 0.000 0.996 12 V HN 0.878 nan 8.190 nan 0.000 0.426 13 T N 0.731 115.275 114.554 -0.018 0.000 2.899 13 T HA 0.576 4.926 4.350 0.000 0.000 0.284 13 T C 1.086 175.776 174.700 -0.016 0.000 1.004 13 T CA 0.298 62.386 62.100 -0.020 0.000 1.043 13 T CB 1.476 70.331 68.868 -0.023 0.000 1.013 13 T HN 1.909 nan 8.240 nan 0.000 0.518 14 G N 0.460 109.250 108.800 -0.017 0.000 2.283 14 G HA2 -0.104 3.856 3.960 0.000 0.000 0.280 14 G HA3 -0.104 3.856 3.960 0.000 0.000 0.280 14 G C 0.852 175.743 174.900 -0.015 0.000 1.029 14 G CA 0.154 45.246 45.100 -0.014 0.000 0.840 14 G HN 1.528 nan 8.290 nan 0.000 0.505 15 A N -0.529 122.280 122.820 -0.019 0.000 2.206 15 A HA 0.450 4.770 4.320 0.000 0.000 0.211 15 A C 2.510 180.080 177.584 -0.024 0.000 1.158 15 A CA 1.682 53.706 52.037 -0.021 0.000 0.761 15 A CB -0.382 18.603 19.000 -0.025 0.000 0.801 15 A HN 1.484 nan 8.150 nan 0.000 0.473 16 G N 0.187 108.974 108.800 -0.022 0.000 2.433 16 G HA2 -0.046 3.914 3.960 0.000 0.000 0.216 16 G HA3 -0.046 3.914 3.960 0.000 0.000 0.216 16 G C 0.874 175.761 174.900 -0.021 0.000 1.186 16 G CA 0.921 46.007 45.100 -0.023 0.000 0.779 16 G HN 0.570 nan 8.290 nan 0.000 0.543 17 K N -1.838 118.550 120.400 -0.019 0.000 2.283 17 K HA 0.543 4.863 4.320 0.000 0.000 0.257 17 K C 0.849 177.440 176.600 -0.016 0.000 1.066 17 K CA -0.555 55.721 56.287 -0.018 0.000 0.891 17 K CB 0.900 33.389 32.500 -0.018 0.000 1.438 17 K HN 0.307 nan 8.250 nan 0.000 0.464 18 G N 1.063 109.854 108.800 -0.015 0.000 2.685 18 G HA2 -0.363 3.597 3.960 0.000 0.000 0.329 18 G HA3 -0.363 3.597 3.960 0.000 0.000 0.329 18 G C 0.908 175.801 174.900 -0.011 0.000 1.271 18 G CA 0.965 46.057 45.100 -0.014 0.000 1.003 18 G HN 0.555 nan 8.290 nan 0.000 0.549 19 I N 2.247 122.812 120.570 -0.007 0.000 2.439 19 I HA 0.108 4.278 4.170 0.000 0.000 0.251 19 I C 3.009 179.125 176.117 -0.002 0.000 1.139 19 I CA 1.801 63.099 61.300 -0.003 0.000 1.438 19 I CB -0.526 37.476 38.000 0.003 0.000 1.085 19 I HN 0.575 nan 8.210 nan 0.000 0.427 20 G N 0.257 109.055 108.800 -0.004 0.000 2.421 20 G HA2 -0.209 3.751 3.960 0.000 0.000 0.216 20 G HA3 -0.209 3.751 3.960 0.000 0.000 0.216 20 G C 1.842 176.736 174.900 -0.010 0.000 1.171 20 G CA 0.435 45.532 45.100 -0.006 0.000 0.775 20 G HN 0.202 nan 8.290 nan 0.000 0.543 21 R N -0.061 120.431 120.500 -0.013 0.000 2.096 21 R HA -0.076 4.264 4.340 0.000 0.000 0.229 21 R C 2.959 179.251 176.300 -0.013 0.000 1.134 21 R CA 1.429 57.518 56.100 -0.018 0.000 0.917 21 R CB -0.963 29.326 30.300 -0.019 0.000 0.832 21 R HN 0.340 nan 8.270 nan 0.000 0.430 22 G N -0.376 108.418 108.800 -0.010 0.000 2.503 22 G HA2 -0.295 3.665 3.960 0.000 0.000 0.221 22 G HA3 -0.295 3.665 3.960 0.000 0.000 0.221 22 G C 1.284 176.185 174.900 0.002 0.000 1.131 22 G CA 1.632 46.728 45.100 -0.007 0.000 0.756 22 G HN 0.353 nan 8.290 nan 0.000 0.572 23 T N 0.360 114.916 114.554 0.003 0.000 2.951 23 T HA 0.004 4.354 4.350 0.000 0.000 0.268 23 T C 2.502 177.212 174.700 0.017 0.000 1.073 23 T CA 0.953 63.060 62.100 0.012 0.000 1.134 23 T CB 0.048 68.923 68.868 0.011 0.000 0.884 23 T HN 0.131 nan 8.240 nan 0.000 0.479 24 V N 1.547 121.466 119.914 0.008 0.000 2.407 24 V HA -0.132 3.988 4.120 0.000 0.000 0.245 24 V C 2.549 178.664 176.094 0.035 0.000 1.041 24 V CA 1.317 63.623 62.300 0.010 0.000 1.040 24 V CB -0.685 31.125 31.823 -0.021 0.000 0.671 24 V HN 0.456 nan 8.190 nan 0.000 0.455 25 Q N 0.423 120.235 119.800 0.019 0.000 2.135 25 Q HA -0.173 4.167 4.340 0.000 0.000 0.204 25 Q C 2.299 178.346 176.000 0.077 0.000 0.981 25 Q CA 1.898 57.727 55.803 0.043 0.000 0.856 25 Q CB -0.363 28.385 28.738 0.016 0.000 0.902 25 Q HN 0.675 nan 8.270 nan 0.000 0.425 26 A N 0.150 123.000 122.820 0.050 0.000 2.030 26 A HA 0.036 4.357 4.320 0.000 0.000 0.215 26 A C 1.919 179.533 177.584 0.049 0.000 1.164 26 A CA 0.307 52.369 52.037 0.042 0.000 0.697 26 A CB -0.160 18.856 19.000 0.026 0.000 0.827 26 A HN 0.247 nan 8.150 nan 0.000 0.457 27 L N -1.438 119.821 121.223 0.060 0.000 2.240 27 L HA -0.097 4.243 4.340 0.000 0.000 0.211 27 L C 2.557 179.471 176.870 0.072 0.000 1.106 27 L CA 1.095 55.967 54.840 0.054 0.000 0.793 27 L CB -0.385 41.701 42.059 0.046 0.000 0.927 27 L HN 0.625 nan 8.230 nan 0.000 0.446 28 H N -0.026 119.038 119.070 -0.009 0.000 2.284 28 H HA -0.145 4.411 4.556 0.000 0.000 0.304 28 H C 2.135 177.456 175.328 -0.012 0.000 1.069 28 H CA 1.392 57.433 56.048 -0.012 0.000 1.327 28 H CB 0.326 30.081 29.762 -0.012 0.000 1.387 28 H HN 0.315 nan 8.280 nan 0.000 0.498 29 A N -0.059 122.748 122.820 -0.021 0.000 1.997 29 A HA -0.197 4.123 4.320 0.000 0.000 0.221 29 A C 2.430 179.962 177.584 -0.088 0.000 1.172 29 A CA 2.254 54.246 52.037 -0.075 0.000 0.645 29 A CB -1.227 17.774 19.000 0.002 0.000 0.813 29 A HN 0.518 nan 8.150 nan 0.000 0.454 30 T N -1.108 113.414 114.554 -0.053 0.000 3.284 30 T HA 0.342 4.692 4.350 0.000 0.000 0.252 30 T C 1.108 175.761 174.700 -0.078 0.000 1.144 30 T CA 1.302 63.375 62.100 -0.045 0.000 1.021 30 T CB -0.884 67.978 68.868 -0.010 0.000 0.984 30 T HN 1.632 nan 8.240 nan 0.000 0.545 31 G N 0.730 109.452 108.800 -0.128 0.000 2.160 31 G HA2 -0.070 3.890 3.960 0.000 0.000 0.244 31 G HA3 -0.070 3.890 3.960 0.000 0.000 0.244 31 G C 0.113 174.954 174.900 -0.098 0.000 1.022 31 G CA 0.030 45.046 45.100 -0.140 0.000 0.741 31 G HN 0.925 nan 8.290 nan 0.000 0.508 32 A N -0.102 122.679 122.820 -0.064 0.000 2.282 32 A HA 0.822 5.142 4.320 0.000 0.000 0.319 32 A C 0.691 178.284 177.584 0.015 0.000 1.121 32 A CA -0.657 51.367 52.037 -0.023 0.000 0.836 32 A CB 0.594 19.592 19.000 -0.003 0.000 1.146 32 A HN 0.394 nan 8.150 nan 0.000 0.494 33 R N 1.795 122.303 120.500 0.012 0.000 2.391 33 R HA 0.318 4.658 4.340 0.000 0.000 0.310 33 R C -1.168 175.148 176.300 0.028 0.000 1.174 33 R CA -0.226 55.891 56.100 0.028 0.000 1.118 33 R CB 0.126 30.430 30.300 0.007 0.000 1.134 33 R HN 0.390 nan 8.270 nan 0.000 0.524 34 V N 3.393 123.335 119.914 0.047 0.000 2.406 34 V HA 0.153 4.273 4.120 0.000 0.000 0.272 34 V C 0.656 176.752 176.094 0.003 0.000 1.043 34 V CA -0.821 61.493 62.300 0.024 0.000 0.915 34 V CB 1.665 33.508 31.823 0.033 0.000 0.988 34 V HN 0.325 nan 8.190 nan 0.000 0.466 35 V N 5.088 124.998 119.914 -0.007 0.000 2.339 35 V HA 0.492 4.612 4.120 0.000 0.000 0.261 35 V C 0.785 176.866 176.094 -0.022 0.000 1.058 35 V CA -0.289 62.001 62.300 -0.017 0.000 0.897 35 V CB 0.848 32.660 31.823 -0.019 0.000 1.052 35 V HN 0.976 nan 8.190 nan 0.000 0.480 36 A N 5.602 128.405 122.820 -0.028 0.000 2.320 36 A HA 0.712 5.032 4.320 0.000 0.000 0.287 36 A C -0.376 177.190 177.584 -0.030 0.000 1.181 36 A CA -0.319 51.699 52.037 -0.031 0.000 0.831 36 A CB 0.719 19.694 19.000 -0.041 0.000 1.102 36 A HN 0.649 nan 8.150 nan 0.000 0.513 37 V N 2.359 122.256 119.914 -0.029 0.000 2.483 37 V HA 0.722 4.842 4.120 0.000 0.000 0.297 37 V C 0.169 176.247 176.094 -0.026 0.000 1.027 37 V CA -0.204 62.079 62.300 -0.029 0.000 0.855 37 V CB 1.327 33.131 31.823 -0.032 0.000 0.995 37 V HN 0.997 nan 8.190 nan 0.000 0.424 38 S N 2.681 118.366 115.700 -0.025 0.000 2.656 38 S HA 0.537 5.007 4.470 0.000 0.000 0.273 38 S C 0.472 175.060 174.600 -0.020 0.000 1.168 38 S CA -0.581 57.606 58.200 -0.022 0.000 0.817 38 S CB 2.314 65.500 63.200 -0.022 0.000 1.146 38 S HN 0.779 nan 8.310 nan 0.000 0.475 39 R N 0.090 120.579 120.500 -0.018 0.000 2.128 39 R HA 0.208 4.548 4.340 0.000 0.000 0.211 39 R C -0.212 176.079 176.300 -0.014 0.000 1.067 39 R CA 0.861 56.952 56.100 -0.015 0.000 1.010 39 R CB -0.093 30.199 30.300 -0.013 0.000 0.922 39 R HN 0.580 nan 8.270 nan 0.000 0.457 40 T N 1.138 115.682 114.554 -0.016 0.000 2.738 40 T HA 0.065 4.415 4.350 0.000 0.000 0.298 40 T C 0.263 174.953 174.700 -0.017 0.000 0.962 40 T CA -0.417 61.673 62.100 -0.015 0.000 0.972 40 T CB 1.673 70.532 68.868 -0.015 0.000 0.928 40 T HN 0.131 nan 8.240 nan 0.000 0.474 41 Q N 3.706 123.497 119.800 -0.016 0.000 2.133 41 Q HA -0.215 4.125 4.340 0.000 0.000 0.208 41 Q C 2.320 178.309 176.000 -0.018 0.000 0.991 41 Q CA 2.247 58.040 55.803 -0.017 0.000 0.867 41 Q CB -0.442 28.288 28.738 -0.014 0.000 0.911 41 Q HN 0.895 nan 8.270 nan 0.000 0.417 42 A N 0.097 122.908 122.820 -0.016 0.000 2.076 42 A HA -0.213 4.107 4.320 0.000 0.000 0.220 42 A C 1.563 179.135 177.584 -0.019 0.000 1.160 42 A CA 1.750 53.777 52.037 -0.016 0.000 0.653 42 A CB -0.482 18.509 19.000 -0.014 0.000 0.801 42 A HN 0.447 nan 8.150 nan 0.000 0.455 43 D N 0.002 120.390 120.400 -0.020 0.000 2.120 43 D HA -0.041 4.599 4.640 0.000 0.000 0.202 43 D C 1.898 178.181 176.300 -0.028 0.000 0.972 43 D CA 1.002 54.988 54.000 -0.023 0.000 0.837 43 D CB -0.306 40.481 40.800 -0.022 0.000 0.989 43 D HN 0.457 nan 8.370 nan 0.000 0.469 44 L N 1.034 122.240 121.223 -0.028 0.000 2.201 44 L HA -0.126 4.214 4.340 0.000 0.000 0.212 44 L C 1.878 178.726 176.870 -0.036 0.000 1.105 44 L CA 0.775 55.595 54.840 -0.034 0.000 0.775 44 L CB -0.244 41.795 42.059 -0.032 0.000 0.913 44 L HN -0.127 nan 8.230 nan 0.000 0.440 45 D N -0.265 120.117 120.400 -0.029 0.000 2.117 45 D HA -0.170 4.470 4.640 0.000 0.000 0.197 45 D C 2.425 178.707 176.300 -0.030 0.000 0.987 45 D CA 1.832 55.816 54.000 -0.027 0.000 0.829 45 D CB -0.091 40.696 40.800 -0.021 0.000 0.961 45 D HN 0.388 nan 8.370 nan 0.000 0.460 46 S N 0.435 116.117 115.700 -0.029 0.000 2.348 46 S HA -0.101 4.369 4.470 0.000 0.000 0.219 46 S C 2.069 176.645 174.600 -0.040 0.000 1.033 46 S CA 0.440 58.622 58.200 -0.030 0.000 0.974 46 S CB -0.688 62.497 63.200 -0.025 0.000 0.868 46 S HN 0.158 nan 8.310 nan 0.000 0.459 47 L N 1.826 123.022 121.223 -0.046 0.000 2.043 47 L HA -0.016 4.324 4.340 0.000 0.000 0.212 47 L C 2.541 179.357 176.870 -0.090 0.000 1.075 47 L CA 1.712 56.514 54.840 -0.064 0.000 0.752 47 L CB -1.030 40.993 42.059 -0.061 0.000 0.891 47 L HN 0.307 nan 8.230 nan 0.000 0.432 48 V N 0.534 120.401 119.914 -0.078 0.000 2.594 48 V HA -0.236 3.884 4.120 0.000 0.000 0.253 48 V C 2.838 178.886 176.094 -0.077 0.000 1.069 48 V CA 2.044 64.292 62.300 -0.086 0.000 1.082 48 V CB -0.704 31.084 31.823 -0.059 0.000 0.680 48 V HN 0.660 nan 8.190 nan 0.000 0.469 49 R N -0.174 120.292 120.500 -0.056 0.000 2.200 49 R HA -0.024 4.316 4.340 0.000 0.000 0.208 49 R C 1.794 178.069 176.300 -0.041 0.000 1.033 49 R CA 1.306 57.383 56.100 -0.039 0.000 1.000 49 R CB -0.115 30.169 30.300 -0.027 0.000 0.906 49 R HN 0.627 nan 8.270 nan 0.000 0.462 50 E N -0.370 119.795 120.200 -0.058 0.000 2.122 50 E HA -0.010 4.340 4.350 0.000 0.000 0.190 50 E C 0.179 176.728 176.600 -0.085 0.000 0.977 50 E CA 0.746 57.115 56.400 -0.052 0.000 0.820 50 E CB 0.308 29.979 29.700 -0.049 0.000 0.770 50 E HN 0.239 nan 8.360 nan 0.000 0.462 51 C N 2.346 121.525 119.300 -0.201 0.000 3.335 51 C HA 0.330 4.790 4.460 0.000 0.000 0.217 51 C C -2.542 172.155 174.990 -0.488 0.000 1.330 51 C CA -1.766 56.925 59.018 -0.544 0.000 1.470 51 C CB -0.456 26.805 27.740 -0.797 0.000 1.806 51 C HN 0.094 nan 8.230 nan 0.000 0.468 52 P HA 0.250 nan 4.420 nan 0.000 0.262 52 P C 1.071 178.427 177.300 0.093 0.000 1.182 52 P CA 1.970 65.064 63.100 -0.011 0.000 0.761 52 P CB 0.355 32.084 31.700 0.049 0.000 0.795 53 G N 3.019 111.843 108.800 0.041 0.000 2.481 53 G HA2 -0.185 3.776 3.960 0.000 0.000 0.200 53 G HA3 -0.185 3.776 3.960 0.000 0.000 0.200 53 G C 0.336 175.254 174.900 0.030 0.000 1.012 53 G CA 0.041 45.188 45.100 0.079 0.000 0.676 53 G HN 0.678 nan 8.290 nan 0.000 0.488 54 I N 0.164 120.712 120.570 -0.037 0.000 2.993 54 I HA 0.540 4.710 4.170 0.000 0.000 0.286 54 I C -0.305 175.792 176.117 -0.033 0.000 1.215 54 I CA 0.277 61.549 61.300 -0.045 0.000 1.393 54 I CB 0.556 38.487 38.000 -0.116 0.000 1.371 54 I HN 0.304 nan 8.210 nan 0.000 0.602 55 E N 5.267 125.451 120.200 -0.026 0.000 2.346 55 E HA 0.410 4.760 4.350 0.000 0.000 0.239 55 E C -2.503 174.080 176.600 -0.028 0.000 0.943 55 E CA -1.857 54.529 56.400 -0.023 0.000 0.751 55 E CB 0.959 30.649 29.700 -0.016 0.000 1.241 55 E HN 0.530 nan 8.360 nan 0.000 0.423 56 P HA 0.129 nan 4.420 nan 0.000 0.277 56 P C -0.401 176.882 177.300 -0.028 0.000 1.240 56 P CA -0.444 62.637 63.100 -0.032 0.000 0.798 56 P CB 1.328 33.008 31.700 -0.034 0.000 0.979 57 V N 2.091 121.987 119.914 -0.029 0.000 2.447 57 V HA 0.125 4.245 4.120 0.000 0.000 0.292 57 V C 0.176 176.254 176.094 -0.027 0.000 1.021 57 V CA -0.620 61.663 62.300 -0.028 0.000 0.850 57 V CB 1.593 33.397 31.823 -0.032 0.000 1.005 57 V HN 0.734 nan 8.190 nan 0.000 0.426 58 C N 5.963 125.248 119.300 -0.023 0.000 2.499 58 C HA 0.793 5.253 4.460 0.000 0.000 0.386 58 C C 0.097 175.075 174.990 -0.021 0.000 1.293 58 C CA 0.270 59.276 59.018 -0.021 0.000 1.884 58 C CB -0.123 27.606 27.740 -0.018 0.000 2.509 58 C HN 0.862 nan 8.230 nan 0.000 0.566 59 V N 5.925 125.827 119.914 -0.020 0.000 3.234 59 V HA 0.366 4.486 4.120 0.000 0.000 0.280 59 V C -1.497 174.588 176.094 -0.015 0.000 1.580 59 V CA -0.516 61.773 62.300 -0.019 0.000 1.032 59 V CB 2.146 33.952 31.823 -0.028 0.000 1.203 59 V HN 0.849 nan 8.190 nan 0.000 0.459 60 D N 4.378 124.772 120.400 -0.009 0.000 2.441 60 D HA 0.268 4.909 4.640 0.000 0.000 0.221 60 D C 1.039 177.338 176.300 -0.001 0.000 1.156 60 D CA -0.145 53.854 54.000 -0.002 0.000 0.896 60 D CB 1.160 41.965 40.800 0.007 0.000 1.028 60 D HN 0.584 nan 8.370 nan 0.000 0.509 61 L N 2.850 124.068 121.223 -0.009 0.000 2.450 61 L HA -0.010 4.330 4.340 0.000 0.000 0.224 61 L C 2.351 179.228 176.870 0.012 0.000 1.149 61 L CA 0.735 55.565 54.840 -0.016 0.000 0.816 61 L CB -0.012 42.033 42.059 -0.024 0.000 0.932 61 L HN 0.443 nan 8.230 nan 0.000 0.449 62 G N -1.380 107.438 108.800 0.029 0.000 2.559 62 G HA2 -0.176 3.784 3.960 0.000 0.000 0.216 62 G HA3 -0.176 3.784 3.960 0.000 0.000 0.216 62 G C 0.446 175.400 174.900 0.091 0.000 1.126 62 G CA 0.083 45.218 45.100 0.059 0.000 0.778 62 G HN 0.201 nan 8.290 nan 0.000 0.543 63 D N -0.501 119.944 120.400 0.075 0.000 2.412 63 D HA 0.063 4.703 4.640 0.000 0.000 0.224 63 D C 0.579 176.952 176.300 0.123 0.000 1.093 63 D CA -0.886 53.175 54.000 0.101 0.000 0.850 63 D CB 0.387 41.222 40.800 0.058 0.000 1.046 63 D HN 0.174 nan 8.370 nan 0.000 0.507 64 W N 3.751 125.056 121.300 0.009 0.000 2.335 64 W HA -0.222 4.438 4.660 0.000 0.000 0.311 64 W C 0.961 177.483 176.519 0.006 0.000 1.213 64 W CA 1.303 58.653 57.345 0.008 0.000 1.274 64 W CB 0.359 29.826 29.460 0.011 0.000 1.148 64 W HN 0.464 nan 8.180 nan 0.000 0.498 65 E N 0.364 120.713 120.200 0.249 0.000 2.028 65 E HA -0.118 4.232 4.350 0.000 0.000 0.191 65 E C 2.414 179.034 176.600 0.032 0.000 0.988 65 E CA 1.980 58.468 56.400 0.146 0.000 0.799 65 E CB -1.113 28.672 29.700 0.141 0.000 0.755 65 E HN 0.181 nan 8.360 nan 0.000 0.447 66 A N 0.379 123.216 122.820 0.028 0.000 1.883 66 A HA -0.246 4.074 4.320 0.000 0.000 0.217 66 A C 2.425 179.981 177.584 -0.046 0.000 1.186 66 A CA 2.333 54.368 52.037 -0.004 0.000 0.624 66 A CB -1.241 17.761 19.000 0.005 0.000 0.822 66 A HN 0.288 nan 8.150 nan 0.000 0.444 67 T N -0.452 114.054 114.554 -0.079 0.000 2.684 67 T HA -0.169 4.181 4.350 0.000 0.000 0.267 67 T C 1.862 176.457 174.700 -0.174 0.000 1.036 67 T CA 1.518 63.537 62.100 -0.135 0.000 1.148 67 T CB -0.287 68.467 68.868 -0.190 0.000 0.863 67 T HN 0.689 nan 8.240 nan 0.000 0.436 68 E N 1.308 121.369 120.200 -0.232 0.000 2.338 68 E HA -0.167 4.183 4.350 0.000 0.000 0.197 68 E C 2.084 178.617 176.600 -0.111 0.000 1.007 68 E CA 0.782 57.042 56.400 -0.232 0.000 0.849 68 E CB 0.060 29.590 29.700 -0.283 0.000 0.774 68 E HN 0.616 nan 8.360 nan 0.000 0.506 69 R N -1.213 119.243 120.500 -0.073 0.000 2.335 69 R HA 0.325 4.665 4.340 0.000 0.000 0.210 69 R C 1.938 178.213 176.300 -0.043 0.000 0.892 69 R CA 0.612 56.687 56.100 -0.042 0.000 1.048 69 R CB 0.023 30.313 30.300 -0.017 0.000 1.067 69 R HN 0.024 nan 8.270 nan 0.000 0.524 70 A N 1.360 124.147 122.820 -0.054 0.000 1.975 70 A HA 0.219 4.539 4.320 0.000 0.000 0.215 70 A C 1.859 179.410 177.584 -0.055 0.000 1.170 70 A CA 0.484 52.492 52.037 -0.049 0.000 0.656 70 A CB 0.003 18.974 19.000 -0.048 0.000 0.821 70 A HN 0.251 nan 8.150 nan 0.000 0.449 71 L N -1.201 119.977 121.223 -0.075 0.000 2.693 71 L HA 0.142 4.483 4.340 0.000 0.000 0.235 71 L C 2.297 179.123 176.870 -0.072 0.000 1.127 71 L CA 0.748 55.543 54.840 -0.076 0.000 0.914 71 L CB -0.297 41.702 42.059 -0.100 0.000 1.193 71 L HN 0.465 nan 8.230 nan 0.000 0.502 72 G N 0.360 109.119 108.800 -0.068 0.000 2.470 72 G HA2 -0.209 3.751 3.960 0.000 0.000 0.220 72 G HA3 -0.209 3.751 3.960 0.000 0.000 0.220 72 G C 0.949 175.825 174.900 -0.041 0.000 1.121 72 G CA 0.840 45.907 45.100 -0.056 0.000 0.766 72 G HN 0.409 nan 8.290 nan 0.000 0.553 73 S N -0.532 115.146 115.700 -0.038 0.000 2.457 73 S HA 0.528 4.999 4.470 0.000 0.000 0.216 73 S C -0.058 174.524 174.600 -0.031 0.000 1.392 73 S CA -0.663 57.519 58.200 -0.030 0.000 1.102 73 S CB 1.492 64.677 63.200 -0.024 0.000 1.114 73 S HN -0.032 nan 8.310 nan 0.000 0.484 74 V N 2.343 122.238 119.914 -0.033 0.000 3.398 74 V HA 0.518 4.638 4.120 0.000 0.000 0.298 74 V C 1.007 177.085 176.094 -0.027 0.000 1.496 74 V CA 0.663 62.943 62.300 -0.033 0.000 1.044 74 V CB -0.091 31.707 31.823 -0.041 0.000 0.880 74 V HN 1.335 nan 8.190 nan 0.000 0.443 75 G N 2.587 111.372 108.800 -0.025 0.000 2.757 75 G HA2 -0.125 3.835 3.960 0.000 0.000 0.686 75 G HA3 -0.125 3.835 3.960 0.000 0.000 0.686 75 G C -2.172 172.715 174.900 -0.022 0.000 1.452 75 G CA -0.321 44.766 45.100 -0.021 0.000 0.922 75 G HN 0.219 nan 8.290 nan 0.000 0.588 76 P HA 0.216 nan 4.420 nan 0.000 0.254 76 P C 0.640 177.929 177.300 -0.018 0.000 1.467 76 P CA -0.001 63.087 63.100 -0.019 0.000 1.281 76 P CB 0.106 31.797 31.700 -0.016 0.000 1.754 77 V N 3.068 122.970 119.914 -0.021 0.000 2.740 77 V HA -0.001 4.119 4.120 0.000 0.000 0.303 77 V C 1.475 177.559 176.094 -0.017 0.000 1.054 77 V CA 0.781 63.070 62.300 -0.019 0.000 1.106 77 V CB 0.728 32.538 31.823 -0.022 0.000 0.957 77 V HN 0.420 nan 8.190 nan 0.000 0.486 78 D N 2.518 122.910 120.400 -0.013 0.000 2.455 78 D HA 0.256 4.896 4.640 0.000 0.000 0.228 78 D C 0.111 176.406 176.300 -0.009 0.000 1.070 78 D CA 0.481 54.475 54.000 -0.010 0.000 0.881 78 D CB 0.960 41.755 40.800 -0.008 0.000 1.087 78 D HN 0.309 nan 8.370 nan 0.000 0.498 79 L N 0.629 121.847 121.223 -0.009 0.000 2.309 79 L HA 0.543 4.883 4.340 0.000 0.000 0.261 79 L C -1.224 175.640 176.870 -0.009 0.000 1.021 79 L CA -1.027 53.808 54.840 -0.008 0.000 0.823 79 L CB 2.661 44.717 42.059 -0.005 0.000 1.366 79 L HN -0.199 nan 8.230 nan 0.000 0.423 80 L N 1.322 122.540 121.223 -0.008 0.000 2.505 80 L HA 0.594 4.934 4.340 0.000 0.000 0.266 80 L C -1.484 175.383 176.870 -0.005 0.000 0.954 80 L CA -0.278 54.557 54.840 -0.010 0.000 0.852 80 L CB 2.165 44.216 42.059 -0.013 0.000 1.282 80 L HN 0.226 nan 8.230 nan 0.000 0.403 81 V N 4.482 124.393 119.914 -0.005 0.000 2.305 81 V HA 0.394 4.514 4.120 0.000 0.000 0.275 81 V C -0.050 176.041 176.094 -0.005 0.000 1.020 81 V CA -0.560 61.739 62.300 -0.001 0.000 0.811 81 V CB 0.944 32.769 31.823 0.003 0.000 1.031 81 V HN 0.804 nan 8.190 nan 0.000 0.439 82 N N 3.838 122.535 118.700 -0.005 0.000 2.421 82 N HA 0.107 4.847 4.740 0.000 0.000 0.260 82 N C 1.121 176.630 175.510 -0.002 0.000 1.173 82 N CA -0.110 52.935 53.050 -0.008 0.000 0.960 82 N CB 0.235 38.717 38.487 -0.008 0.000 1.273 82 N HN 0.652 nan 8.380 nan 0.000 0.497 83 N N 1.869 120.567 118.700 -0.002 0.000 2.397 83 N HA 0.050 4.790 4.740 0.000 0.000 0.190 83 N C -0.095 175.418 175.510 0.006 0.000 1.099 83 N CA -0.129 52.923 53.050 0.004 0.000 0.876 83 N CB 0.386 38.875 38.487 0.003 0.000 1.143 83 N HN 0.414 nan 8.380 nan 0.000 0.468 84 A N 1.238 124.056 122.820 -0.002 0.000 2.546 84 A HA 0.498 4.818 4.320 0.000 0.000 0.243 84 A C 0.111 177.698 177.584 0.005 0.000 1.063 84 A CA 0.472 52.507 52.037 -0.002 0.000 0.757 84 A CB -0.030 18.964 19.000 -0.010 0.000 0.991 84 A HN 0.450 nan 8.150 nan 0.000 0.503 85 A N 1.611 124.439 122.820 0.014 0.000 2.586 85 A HA 0.704 5.024 4.320 0.000 0.000 0.290 85 A C -1.191 176.403 177.584 0.016 0.000 1.086 85 A CA -0.187 51.870 52.037 0.032 0.000 0.665 85 A CB 1.024 20.079 19.000 0.093 0.000 1.279 85 A HN 1.968 nan 8.150 nan 0.000 0.423 86 V N 0.024 119.948 119.914 0.017 0.000 2.760 86 V HA 0.736 4.856 4.120 0.000 0.000 0.309 86 V C -0.330 175.705 176.094 -0.097 0.000 1.077 86 V CA 0.189 62.468 62.300 -0.036 0.000 0.910 86 V CB 1.783 33.592 31.823 -0.023 0.000 1.008 86 V HN 1.992 nan 8.190 nan 0.000 0.424 87 A N 7.192 129.874 122.820 -0.231 0.000 2.412 87 A HA 0.712 5.032 4.320 0.000 0.000 0.334 87 A C -0.707 176.723 177.584 -0.256 0.000 1.419 87 A CA -0.302 51.473 52.037 -0.437 0.000 0.930 87 A CB 0.088 18.686 19.000 -0.669 0.000 1.149 87 A HN 0.797 nan 8.150 nan 0.000 0.515 88 L N 4.108 125.239 121.223 -0.153 0.000 2.314 88 L HA 0.278 4.618 4.340 0.000 0.000 0.275 88 L C -0.533 176.281 176.870 -0.093 0.000 1.068 88 L CA -0.143 54.645 54.840 -0.086 0.000 0.894 88 L CB 0.554 42.608 42.059 -0.008 0.000 1.275 88 L HN 0.553 nan 8.230 nan 0.000 0.432 89 L N 4.281 125.408 121.223 -0.160 0.000 2.283 89 L HA 0.356 4.696 4.340 0.000 0.000 0.287 89 L C -0.209 176.611 176.870 -0.084 0.000 1.073 89 L CA 0.016 54.739 54.840 -0.195 0.000 0.822 89 L CB 0.627 42.509 42.059 -0.295 0.000 1.186 89 L HN 0.643 nan 8.230 nan 0.000 0.436 90 Q N 4.485 124.272 119.800 -0.020 0.000 2.315 90 Q HA 0.419 4.759 4.340 0.000 0.000 0.273 90 Q C -2.561 173.481 176.000 0.072 0.000 1.053 90 Q CA -2.045 53.770 55.803 0.021 0.000 0.817 90 Q CB 2.884 31.641 28.738 0.032 0.000 1.326 90 Q HN 0.342 nan 8.270 nan 0.000 0.423 91 P HA -0.036 nan 4.420 nan 0.000 0.269 91 P C -0.150 177.237 177.300 0.144 0.000 1.209 91 P CA -0.008 63.161 63.100 0.115 0.000 0.776 91 P CB 0.435 32.183 31.700 0.080 0.000 0.876 92 F N 2.688 122.675 119.950 0.062 0.000 2.161 92 F HA -0.195 4.333 4.527 0.000 0.000 0.300 92 F C 1.622 177.444 175.800 0.038 0.000 1.089 92 F CA 1.512 59.548 58.000 0.060 0.000 1.282 92 F CB -0.250 38.786 39.000 0.061 0.000 1.010 92 F HN 0.146 nan 8.300 nan 0.000 0.485 93 L N -0.063 121.107 121.223 -0.089 0.000 2.217 93 L HA -0.135 4.205 4.340 0.000 0.000 0.211 93 L C 1.884 178.653 176.870 -0.169 0.000 1.107 93 L CA 1.256 55.978 54.840 -0.197 0.000 0.783 93 L CB -0.435 41.607 42.059 -0.027 0.000 0.919 93 L HN 0.182 nan 8.230 nan 0.000 0.442 94 E N -0.818 119.330 120.200 -0.087 0.000 2.479 94 E HA 0.039 4.389 4.350 0.000 0.000 0.193 94 E C 0.407 176.970 176.600 -0.063 0.000 1.049 94 E CA -0.271 56.094 56.400 -0.060 0.000 0.870 94 E CB 0.504 30.193 29.700 -0.018 0.000 0.944 94 E HN 0.147 nan 8.360 nan 0.000 0.492 95 V N 2.402 122.261 119.914 -0.092 0.000 2.901 95 V HA -0.046 4.074 4.120 0.000 0.000 0.307 95 V C 0.716 176.776 176.094 -0.057 0.000 1.084 95 V CA 0.564 62.837 62.300 -0.046 0.000 1.184 95 V CB 0.807 32.606 31.823 -0.040 0.000 0.941 95 V HN 0.259 nan 8.190 nan 0.000 0.493 96 T N 1.195 115.749 114.554 0.001 0.000 2.908 96 T HA 0.389 4.739 4.350 0.000 0.000 0.290 96 T C 0.731 175.455 174.700 0.041 0.000 1.034 96 T CA -0.812 61.288 62.100 0.001 0.000 1.010 96 T CB 1.824 70.699 68.868 0.012 0.000 1.068 96 T HN 0.605 nan 8.240 nan 0.000 0.481 97 K N 1.118 121.527 120.400 0.014 0.000 2.020 97 K HA -0.234 4.086 4.320 0.000 0.000 0.212 97 K C 1.956 178.626 176.600 0.116 0.000 1.050 97 K CA 2.386 58.698 56.287 0.043 0.000 0.929 97 K CB -0.336 32.166 32.500 0.004 0.000 0.714 97 K HN 0.899 nan 8.250 nan 0.000 0.443 98 E N 0.355 120.601 120.200 0.078 0.000 2.035 98 E HA -0.248 4.102 4.350 0.000 0.000 0.204 98 E C 2.040 178.703 176.600 0.104 0.000 1.025 98 E CA 1.437 57.883 56.400 0.077 0.000 0.835 98 E CB -0.579 29.148 29.700 0.046 0.000 0.764 98 E HN 0.359 nan 8.360 nan 0.000 0.457 99 A N 0.913 123.795 122.820 0.103 0.000 1.908 99 A HA -0.183 4.137 4.320 0.000 0.000 0.218 99 A C 2.088 179.785 177.584 0.189 0.000 1.181 99 A CA 1.585 53.691 52.037 0.117 0.000 0.627 99 A CB -0.963 18.096 19.000 0.098 0.000 0.818 99 A HN 0.437 nan 8.150 nan 0.000 0.445 100 F N 0.897 120.893 119.950 0.077 0.000 2.186 100 F HA -0.164 4.364 4.527 0.000 0.000 0.299 100 F C 1.837 177.716 175.800 0.132 0.000 1.090 100 F CA 1.903 59.967 58.000 0.107 0.000 1.307 100 F CB -0.100 38.895 39.000 -0.010 0.000 1.019 100 F HN 0.215 nan 8.300 nan 0.000 0.489 101 D N 0.235 120.775 120.400 0.233 0.000 2.087 101 D HA -0.217 4.423 4.640 0.000 0.000 0.192 101 D C 2.288 178.637 176.300 0.082 0.000 0.993 101 D CA 1.569 55.654 54.000 0.142 0.000 0.828 101 D CB -0.434 40.445 40.800 0.131 0.000 0.968 101 D HN 0.216 nan 8.370 nan 0.000 0.448 102 R N 0.780 121.328 120.500 0.081 0.000 2.088 102 R HA -0.106 4.234 4.340 0.000 0.000 0.232 102 R C 2.321 178.654 176.300 0.054 0.000 1.136 102 R CA 2.022 58.159 56.100 0.062 0.000 0.926 102 R CB -0.539 29.791 30.300 0.050 0.000 0.837 102 R HN -0.052 nan 8.270 nan 0.000 0.429 103 S N -0.414 115.323 115.700 0.062 0.000 2.400 103 S HA -0.203 4.267 4.470 0.000 0.000 0.234 103 S C 1.639 176.202 174.600 -0.061 0.000 1.049 103 S CA 1.836 60.053 58.200 0.029 0.000 1.039 103 S CB -0.378 62.881 63.200 0.099 0.000 0.856 103 S HN 0.362 nan 8.310 nan 0.000 0.465 104 F N 1.357 121.179 119.950 -0.213 0.000 2.619 104 F HA 0.099 4.626 4.527 0.000 0.000 0.293 104 F C 2.338 178.085 175.800 -0.088 0.000 1.119 104 F CA 0.229 58.098 58.000 -0.217 0.000 1.445 104 F CB 0.049 38.783 39.000 -0.443 0.000 1.119 104 F HN 0.241 nan 8.300 nan 0.000 0.573 105 E N -0.534 119.726 120.200 0.100 0.000 2.216 105 E HA -0.070 4.280 4.350 0.000 0.000 0.192 105 E C 1.999 178.642 176.600 0.072 0.000 0.988 105 E CA 1.113 57.575 56.400 0.102 0.000 0.834 105 E CB -0.432 29.331 29.700 0.106 0.000 0.772 105 E HN 0.265 nan 8.360 nan 0.000 0.479 106 V N 2.193 122.126 119.914 0.031 0.000 2.326 106 V HA -0.166 3.954 4.120 0.000 0.000 0.238 106 V C 1.930 178.013 176.094 -0.019 0.000 1.038 106 V CA 1.704 64.011 62.300 0.011 0.000 1.032 106 V CB -0.726 31.100 31.823 0.006 0.000 0.675 106 V HN 0.240 nan 8.190 nan 0.000 0.467 107 N N -0.161 118.502 118.700 -0.063 0.000 2.205 107 N HA -0.145 4.595 4.740 0.000 0.000 0.186 107 N C 1.515 176.960 175.510 -0.108 0.000 1.015 107 N CA 1.081 54.072 53.050 -0.098 0.000 0.862 107 N CB 0.103 38.481 38.487 -0.182 0.000 0.986 107 N HN 0.255 nan 8.380 nan 0.000 0.429 108 L N 0.421 121.583 121.223 -0.101 0.000 2.541 108 L HA 0.144 4.485 4.340 0.000 0.000 0.187 108 L C 2.196 179.091 176.870 0.040 0.000 1.098 108 L CA 0.749 55.561 54.840 -0.048 0.000 0.846 108 L CB -0.824 41.191 42.059 -0.073 0.000 1.151 108 L HN -0.059 nan 8.230 nan 0.000 0.492 109 R N 0.272 120.828 120.500 0.092 0.000 2.096 109 R HA -0.197 4.143 4.340 0.000 0.000 0.240 109 R C 2.103 178.506 176.300 0.172 0.000 1.139 109 R CA 2.039 58.248 56.100 0.182 0.000 0.952 109 R CB -0.113 30.325 30.300 0.229 0.000 0.854 109 R HN 0.441 nan 8.270 nan 0.000 0.436 110 A N 0.184 123.057 122.820 0.088 0.000 1.858 110 A HA -0.125 4.195 4.320 0.000 0.000 0.216 110 A C 2.287 179.863 177.584 -0.013 0.000 1.190 110 A CA 1.697 53.742 52.037 0.013 0.000 0.617 110 A CB -0.798 18.201 19.000 -0.002 0.000 0.827 110 A HN 0.231 nan 8.150 nan 0.000 0.443 111 V N 0.341 120.257 119.914 0.002 0.000 2.313 111 V HA -0.363 3.757 4.120 0.000 0.000 0.253 111 V C 2.401 178.501 176.094 0.010 0.000 1.070 111 V CA 2.470 64.770 62.300 -0.000 0.000 1.057 111 V CB -0.770 31.055 31.823 0.002 0.000 0.653 111 V HN 0.600 nan 8.190 nan 0.000 0.450 112 I N -1.077 119.520 120.570 0.046 0.000 2.439 112 I HA -0.221 3.949 4.170 0.000 0.000 0.251 112 I C 2.531 178.671 176.117 0.038 0.000 1.139 112 I CA 1.482 62.829 61.300 0.077 0.000 1.438 112 I CB -0.289 37.805 38.000 0.156 0.000 1.085 112 I HN 0.363 nan 8.210 nan 0.000 0.427 113 Q N 0.613 120.382 119.800 -0.052 0.000 2.089 113 Q HA -0.102 4.238 4.340 0.000 0.000 0.195 113 Q C 2.382 178.252 176.000 -0.216 0.000 0.963 113 Q CA 1.191 56.819 55.803 -0.292 0.000 0.834 113 Q CB 0.262 28.563 28.738 -0.728 0.000 0.906 113 Q HN 0.318 nan 8.270 nan 0.000 0.452 114 V N 0.570 120.392 119.914 -0.153 0.000 2.332 114 V HA -0.255 3.865 4.120 0.000 0.000 0.248 114 V C 2.189 178.238 176.094 -0.075 0.000 1.055 114 V CA 2.033 64.265 62.300 -0.113 0.000 1.038 114 V CB -0.651 31.124 31.823 -0.080 0.000 0.651 114 V HN 0.290 nan 8.190 nan 0.000 0.450 115 S N -0.606 115.065 115.700 -0.048 0.000 2.423 115 S HA -0.222 4.248 4.470 0.000 0.000 0.231 115 S C 1.990 176.576 174.600 -0.023 0.000 1.014 115 S CA 1.351 59.536 58.200 -0.025 0.000 0.965 115 S CB -0.264 62.933 63.200 -0.004 0.000 0.785 115 S HN 0.707 nan 8.310 nan 0.000 0.495 116 Q N 0.635 120.420 119.800 -0.025 0.000 2.046 116 Q HA -0.009 4.331 4.340 0.000 0.000 0.200 116 Q C 2.085 178.063 176.000 -0.037 0.000 0.975 116 Q CA 1.197 56.991 55.803 -0.016 0.000 0.836 116 Q CB -0.354 28.389 28.738 0.008 0.000 0.896 116 Q HN 0.459 nan 8.270 nan 0.000 0.428 117 I N 0.185 120.720 120.570 -0.059 0.000 2.076 117 I HA -0.326 3.844 4.170 0.000 0.000 0.237 117 I C 2.252 178.338 176.117 -0.051 0.000 1.059 117 I CA 1.177 62.440 61.300 -0.062 0.000 1.317 117 I CB -0.375 37.574 38.000 -0.085 0.000 1.037 117 I HN 0.040 nan 8.210 nan 0.000 0.398 118 V N 1.021 120.906 119.914 -0.049 0.000 2.231 118 V HA -0.397 3.723 4.120 0.000 0.000 0.250 118 V C 2.658 178.728 176.094 -0.040 0.000 1.058 118 V CA 2.227 64.503 62.300 -0.040 0.000 1.022 118 V CB -1.423 30.380 31.823 -0.034 0.000 0.640 118 V HN 0.571 nan 8.190 nan 0.000 0.445 119 A N -0.163 122.632 122.820 -0.040 0.000 1.859 119 A HA -0.341 3.980 4.320 0.000 0.000 0.217 119 A C 2.317 179.854 177.584 -0.079 0.000 1.198 119 A CA 2.610 54.615 52.037 -0.052 0.000 0.629 119 A CB -0.710 18.264 19.000 -0.043 0.000 0.830 119 A HN 0.475 nan 8.150 nan 0.000 0.446 120 R N -0.908 119.551 120.500 -0.068 0.000 2.133 120 R HA -0.180 4.160 4.340 0.000 0.000 0.245 120 R C 2.280 178.541 176.300 -0.064 0.000 1.137 120 R CA 2.154 58.212 56.100 -0.069 0.000 0.947 120 R CB -0.947 29.325 30.300 -0.045 0.000 0.865 120 R HN 0.543 nan 8.270 nan 0.000 0.437 121 G N -0.296 108.474 108.800 -0.051 0.000 2.402 121 G HA2 -0.224 3.736 3.960 0.000 0.000 0.216 121 G HA3 -0.224 3.736 3.960 0.000 0.000 0.216 121 G C 1.405 176.280 174.900 -0.042 0.000 1.162 121 G CA 0.667 45.743 45.100 -0.041 0.000 0.777 121 G HN 0.247 nan 8.290 nan 0.000 0.539 122 L N 0.021 121.217 121.223 -0.046 0.000 2.046 122 L HA -0.011 4.329 4.340 0.000 0.000 0.208 122 L C 2.809 179.647 176.870 -0.052 0.000 1.077 122 L CA 0.823 55.639 54.840 -0.040 0.000 0.747 122 L CB -0.198 41.840 42.059 -0.035 0.000 0.896 122 L HN 0.212 nan 8.230 nan 0.000 0.432 123 I N -0.852 119.660 120.570 -0.097 0.000 2.353 123 I HA -0.204 3.966 4.170 0.000 0.000 0.248 123 I C 2.650 178.723 176.117 -0.074 0.000 1.119 123 I CA 0.888 62.106 61.300 -0.138 0.000 1.417 123 I CB -0.347 37.465 38.000 -0.313 0.000 1.078 123 I HN 0.177 nan 8.210 nan 0.000 0.421 124 A N 0.928 123.713 122.820 -0.058 0.000 1.969 124 A HA -0.148 4.173 4.320 0.000 0.000 0.218 124 A C 2.225 179.798 177.584 -0.018 0.000 1.169 124 A CA 1.226 53.243 52.037 -0.033 0.000 0.635 124 A CB -0.456 18.526 19.000 -0.029 0.000 0.810 124 A HN 0.339 nan 8.150 nan 0.000 0.445 125 R N -0.924 119.565 120.500 -0.018 0.000 2.313 125 R HA 0.199 4.540 4.340 0.000 0.000 0.199 125 R C 1.092 177.392 176.300 -0.000 0.000 0.958 125 R CA 0.427 56.522 56.100 -0.009 0.000 1.047 125 R CB -0.216 30.078 30.300 -0.010 0.000 0.955 125 R HN 0.579 nan 8.270 nan 0.000 0.481 126 G N 1.264 110.065 108.800 0.002 0.000 2.371 126 G HA2 -0.246 3.714 3.960 0.000 0.000 0.299 126 G HA3 -0.246 3.714 3.960 0.000 0.000 0.299 126 G C -0.258 174.655 174.900 0.022 0.000 1.014 126 G CA 0.242 45.354 45.100 0.020 0.000 1.097 126 G HN 0.156 nan 8.290 nan 0.000 0.512 127 V N 1.280 121.204 119.914 0.017 0.000 2.789 127 V HA 0.651 4.771 4.120 0.000 0.000 0.311 127 V C -1.427 174.679 176.094 0.021 0.000 1.073 127 V CA -1.417 60.892 62.300 0.016 0.000 0.921 127 V CB 2.437 34.264 31.823 0.006 0.000 1.009 127 V HN 0.272 nan 8.190 nan 0.000 0.426 128 P HA 0.508 nan 4.420 nan 0.000 0.274 128 P C -0.209 177.100 177.300 0.015 0.000 1.260 128 P CA 0.124 63.239 63.100 0.025 0.000 0.793 128 P CB 1.180 32.892 31.700 0.020 0.000 1.048 129 G N -2.004 106.804 108.800 0.013 0.000 2.550 129 G HA2 0.605 4.565 3.960 0.000 0.000 0.293 129 G HA3 0.605 4.565 3.960 0.000 0.000 0.293 129 G C -2.196 172.705 174.900 0.000 0.000 1.402 129 G CA -0.175 44.928 45.100 0.004 0.000 0.784 129 G HN 0.603 nan 8.290 nan 0.000 0.482 130 A N -0.365 122.452 122.820 -0.005 0.000 2.520 130 A HA 0.812 5.132 4.320 0.000 0.000 0.298 130 A C -1.088 176.491 177.584 -0.008 0.000 1.051 130 A CA -0.538 51.492 52.037 -0.010 0.000 0.690 130 A CB 1.237 20.224 19.000 -0.023 0.000 1.281 130 A HN 0.802 nan 8.150 nan 0.000 0.402 131 I N 1.585 122.152 120.570 -0.004 0.000 2.569 131 I HA 0.559 4.730 4.170 0.000 0.000 0.296 131 I C -0.978 175.140 176.117 0.001 0.000 1.028 131 I CA -1.022 60.277 61.300 -0.001 0.000 1.082 131 I CB 2.055 40.056 38.000 0.002 0.000 1.264 131 I HN 0.323 nan 8.210 nan 0.000 0.429 132 V N 4.878 124.794 119.914 0.004 0.000 2.483 132 V HA 0.304 4.424 4.120 0.000 0.000 0.297 132 V C -0.430 175.671 176.094 0.012 0.000 1.027 132 V CA -0.644 61.663 62.300 0.011 0.000 0.855 132 V CB 2.018 33.849 31.823 0.014 0.000 0.995 132 V HN 0.714 nan 8.190 nan 0.000 0.424 133 N N 3.417 122.126 118.700 0.016 0.000 2.437 133 N HA 0.425 5.165 4.740 0.000 0.000 0.259 133 N C -0.663 174.856 175.510 0.015 0.000 0.983 133 N CA -0.504 52.553 53.050 0.012 0.000 0.937 133 N CB 1.971 40.466 38.487 0.012 0.000 1.122 133 N HN 0.428 nan 8.380 nan 0.000 0.499 134 V N 2.206 122.127 119.914 0.011 0.000 2.370 134 V HA 0.065 4.185 4.120 0.000 0.000 0.257 134 V C 0.735 176.835 176.094 0.010 0.000 1.064 134 V CA 0.128 62.437 62.300 0.015 0.000 0.975 134 V CB 0.367 32.200 31.823 0.017 0.000 1.067 134 V HN 0.699 nan 8.190 nan 0.000 0.485 135 S N 4.027 119.735 115.700 0.013 0.000 3.161 135 S HA 0.666 5.136 4.470 0.000 0.000 0.214 135 S C 0.369 174.970 174.600 0.001 0.000 1.105 135 S CA 0.398 58.598 58.200 -0.000 0.000 1.369 135 S CB 1.411 64.626 63.200 0.026 0.000 0.959 135 S HN 0.793 nan 8.310 nan 0.000 0.572 136 S N -1.492 114.219 115.700 0.018 0.000 2.636 136 S HA 0.305 4.775 4.470 0.000 0.000 0.268 136 S C -0.400 174.261 174.600 0.102 0.000 1.159 136 S CA 0.087 58.297 58.200 0.017 0.000 0.815 136 S CB 0.885 64.067 63.200 -0.030 0.000 1.130 136 S HN 0.725 nan 8.310 nan 0.000 0.471 137 Q N 0.373 120.195 119.800 0.038 0.000 2.398 137 Q HA 0.120 4.460 4.340 0.000 0.000 0.204 137 Q C 1.960 178.225 176.000 0.443 0.000 0.932 137 Q CA 1.400 57.320 55.803 0.196 0.000 0.916 137 Q CB -0.758 27.800 28.738 -0.300 0.000 1.024 137 Q HN 0.710 nan 8.270 nan 0.000 0.504 138 c N 0.130 118.834 118.600 0.172 0.000 2.539 138 c HA 0.225 4.795 4.570 0.000 0.000 0.271 138 c C 2.503 176.656 174.090 0.105 0.000 1.412 138 c CA 0.141 56.555 56.329 0.142 0.000 1.729 138 c CB -1.220 41.361 42.510 0.119 0.000 1.739 138 c HN 0.638 nan 8.230 nan 0.000 0.570 139 S N -0.135 115.638 115.700 0.121 0.000 2.474 139 S HA -0.096 4.374 4.470 0.000 0.000 0.235 139 S C 1.749 176.356 174.600 0.012 0.000 0.997 139 S CA 1.581 59.816 58.200 0.059 0.000 0.949 139 S CB -0.349 62.914 63.200 0.105 0.000 0.766 139 S HN 0.893 nan 8.310 nan 0.000 0.517 140 Q N -0.923 118.871 119.800 -0.011 0.000 2.089 140 Q HA 0.323 4.663 4.340 0.000 0.000 0.227 140 Q C -0.523 175.386 176.000 -0.151 0.000 0.774 140 Q CA -0.234 55.426 55.803 -0.238 0.000 0.960 140 Q CB 1.012 29.291 28.738 -0.766 0.000 1.179 140 Q HN 0.252 nan 8.270 nan 0.000 0.460 141 R N 0.274 120.803 120.500 0.050 0.000 2.673 141 R HA 0.670 5.010 4.340 0.000 0.000 0.281 141 R C -1.063 175.330 176.300 0.156 0.000 0.991 141 R CA -0.524 55.664 56.100 0.147 0.000 0.896 141 R CB 1.738 32.272 30.300 0.389 0.000 1.201 141 R HN 0.016 nan 8.270 nan 0.000 0.457 142 A N 1.960 124.859 122.820 0.133 0.000 2.327 142 A HA 0.639 4.959 4.320 0.000 0.000 0.283 142 A C -0.220 177.440 177.584 0.126 0.000 1.127 142 A CA -0.454 51.651 52.037 0.115 0.000 0.810 142 A CB 0.769 19.817 19.000 0.080 0.000 1.066 142 A HN 0.380 nan 8.150 nan 0.000 0.492 143 V N 1.007 120.972 119.914 0.085 0.000 2.760 143 V HA 0.399 4.519 4.120 0.000 0.000 0.309 143 V C 0.311 176.440 176.094 0.057 0.000 1.077 143 V CA -0.784 61.521 62.300 0.010 0.000 0.910 143 V CB 1.535 33.230 31.823 -0.213 0.000 1.008 143 V HN 0.887 nan 8.190 nan 0.000 0.424 144 T N 4.253 118.863 114.554 0.093 0.000 2.934 144 T HA 0.139 4.489 4.350 0.000 0.000 0.306 144 T C 0.774 175.641 174.700 0.277 0.000 1.042 144 T CA 0.765 62.956 62.100 0.152 0.000 1.145 144 T CB -0.267 68.666 68.868 0.108 0.000 0.982 144 T HN 0.947 nan 8.240 nan 0.000 0.544 145 N N 1.455 120.315 118.700 0.265 0.000 2.782 145 N HA -0.158 4.582 4.740 0.000 0.000 0.251 145 N C -0.318 175.351 175.510 0.265 0.000 1.101 145 N CA 0.765 53.954 53.050 0.232 0.000 0.764 145 N CB -1.569 36.993 38.487 0.125 0.000 1.122 145 N HN 0.724 nan 8.380 nan 0.000 0.561 146 H N -1.638 117.530 119.070 0.163 0.000 2.567 146 H HA 0.350 4.906 4.556 0.000 0.000 0.267 146 H C 1.182 176.655 175.328 0.241 0.000 1.148 146 H CA 0.317 56.500 56.048 0.226 0.000 1.031 146 H CB 0.428 30.351 29.762 0.268 0.000 1.691 146 H HN 0.222 nan 8.280 nan 0.000 0.588 147 S N -0.507 115.390 115.700 0.328 0.000 2.374 147 S HA -0.183 4.288 4.470 0.000 0.000 0.227 147 S C 2.148 176.964 174.600 0.359 0.000 1.037 147 S CA 1.560 59.952 58.200 0.321 0.000 1.024 147 S CB -0.361 63.089 63.200 0.417 0.000 0.861 147 S HN 0.223 nan 8.310 nan 0.000 0.456 148 V N 0.304 120.444 119.914 0.376 0.000 2.379 148 V HA -0.055 4.066 4.120 0.000 0.000 0.243 148 V C 2.074 178.395 176.094 0.379 0.000 1.035 148 V CA 1.410 63.995 62.300 0.476 0.000 1.035 148 V CB -0.778 31.313 31.823 0.446 0.000 0.673 148 V HN 0.505 nan 8.190 nan 0.000 0.457 149 Y N 0.605 120.989 120.300 0.139 0.000 2.145 149 Y HA -0.285 4.265 4.550 0.000 0.000 0.286 149 Y C 2.527 178.471 175.900 0.073 0.000 1.145 149 Y CA 1.768 59.892 58.100 0.040 0.000 1.148 149 Y CB -0.801 37.667 38.460 0.013 0.000 0.981 149 Y HN 0.245 nan 8.280 nan 0.000 0.507 150 c N -0.465 118.173 118.600 0.064 0.000 2.435 150 c HA -0.127 4.443 4.570 0.000 0.000 0.279 150 c C 2.949 177.036 174.090 -0.005 0.000 1.321 150 c CA 1.389 57.704 56.329 -0.022 0.000 1.752 150 c CB -1.389 41.202 42.510 0.135 0.000 1.959 150 c HN 0.628 nan 8.230 nan 0.000 0.500 151 S N 0.968 116.742 115.700 0.122 0.000 2.356 151 S HA -0.185 4.286 4.470 0.000 0.000 0.223 151 S C 2.131 176.793 174.600 0.103 0.000 1.032 151 S CA 2.164 60.515 58.200 0.251 0.000 1.005 151 S CB -0.680 62.867 63.200 0.580 0.000 0.867 151 S HN 0.893 nan 8.310 nan 0.000 0.449 152 T N 1.243 115.600 114.554 -0.328 0.000 2.684 152 T HA -0.131 4.219 4.350 0.000 0.000 0.267 152 T C 1.739 176.224 174.700 -0.358 0.000 1.036 152 T CA 1.043 62.655 62.100 -0.814 0.000 1.148 152 T CB -0.366 67.930 68.868 -0.953 0.000 0.863 152 T HN 0.148 nan 8.240 nan 0.000 0.436 153 K N 1.522 121.735 120.400 -0.312 0.000 2.002 153 K HA 0.041 4.361 4.320 0.000 0.000 0.209 153 K C 2.752 179.296 176.600 -0.093 0.000 1.048 153 K CA 1.606 57.765 56.287 -0.213 0.000 0.930 153 K CB -1.477 30.852 32.500 -0.284 0.000 0.714 153 K HN 0.548 nan 8.250 nan 0.000 0.438 154 G N 1.443 110.209 108.800 -0.056 0.000 2.505 154 G HA2 -0.301 3.659 3.960 0.000 0.000 0.220 154 G HA3 -0.301 3.659 3.960 0.000 0.000 0.220 154 G C 1.738 176.649 174.900 0.019 0.000 1.145 154 G CA 1.652 46.752 45.100 -0.001 0.000 0.761 154 G HN 0.416 nan 8.290 nan 0.000 0.571 155 A N 0.133 122.975 122.820 0.036 0.000 1.930 155 A HA 0.112 4.432 4.320 0.000 0.000 0.217 155 A C 2.335 179.932 177.584 0.021 0.000 1.175 155 A CA 1.642 53.717 52.037 0.063 0.000 0.627 155 A CB -0.391 18.695 19.000 0.143 0.000 0.815 155 A HN 0.419 nan 8.150 nan 0.000 0.443 156 L N 0.498 121.705 121.223 -0.027 0.000 1.989 156 L HA -0.199 4.141 4.340 0.000 0.000 0.211 156 L C 1.648 178.520 176.870 0.004 0.000 1.071 156 L CA 2.595 57.420 54.840 -0.025 0.000 0.749 156 L CB -0.996 41.028 42.059 -0.059 0.000 0.890 156 L HN 0.356 nan 8.230 nan 0.000 0.431 157 D N -1.009 119.397 120.400 0.009 0.000 2.133 157 D HA -0.231 4.409 4.640 0.000 0.000 0.195 157 D C 2.214 178.529 176.300 0.025 0.000 0.997 157 D CA 1.385 55.400 54.000 0.025 0.000 0.840 157 D CB -0.136 40.679 40.800 0.025 0.000 0.947 157 D HN 0.258 nan 8.370 nan 0.000 0.452 158 M N -0.210 119.405 119.600 0.024 0.000 2.200 158 M HA -0.023 4.457 4.480 0.000 0.000 0.265 158 M C 2.131 178.450 176.300 0.032 0.000 1.066 158 M CA 0.479 55.795 55.300 0.028 0.000 1.127 158 M CB -0.750 31.869 32.600 0.032 0.000 1.379 158 M HN 0.074 nan 8.290 nan 0.000 0.420 159 L N 0.476 121.719 121.223 0.034 0.000 2.013 159 L HA -0.212 4.128 4.340 0.000 0.000 0.212 159 L C 2.181 179.071 176.870 0.033 0.000 1.073 159 L CA 2.016 56.878 54.840 0.037 0.000 0.753 159 L CB -1.097 40.983 42.059 0.035 0.000 0.890 159 L HN 0.281 nan 8.230 nan 0.000 0.432 160 T N -0.157 114.414 114.554 0.029 0.000 2.680 160 T HA -0.285 4.065 4.350 0.000 0.000 0.268 160 T C 1.768 176.486 174.700 0.030 0.000 1.033 160 T CA 2.215 64.332 62.100 0.029 0.000 1.152 160 T CB -0.255 68.632 68.868 0.031 0.000 0.859 160 T HN 0.471 nan 8.240 nan 0.000 0.452 161 K N 0.501 120.919 120.400 0.030 0.000 2.076 161 K HA 0.057 4.377 4.320 0.000 0.000 0.204 161 K C 2.394 179.011 176.600 0.028 0.000 1.051 161 K CA 0.891 57.195 56.287 0.028 0.000 0.949 161 K CB -0.349 32.165 32.500 0.025 0.000 0.726 161 K HN 0.215 nan 8.250 nan 0.000 0.443 162 V N 1.856 121.788 119.914 0.031 0.000 2.407 162 V HA -0.246 3.874 4.120 0.000 0.000 0.248 162 V C 2.355 178.471 176.094 0.036 0.000 1.055 162 V CA 1.700 64.019 62.300 0.033 0.000 1.049 162 V CB -0.657 31.188 31.823 0.036 0.000 0.662 162 V HN 0.282 nan 8.190 nan 0.000 0.455 163 M N 0.433 120.055 119.600 0.037 0.000 2.086 163 M HA -0.149 4.331 4.480 0.000 0.000 0.261 163 M C 2.420 178.743 176.300 0.039 0.000 1.067 163 M CA 2.225 57.548 55.300 0.039 0.000 1.116 163 M CB -0.588 32.033 32.600 0.034 0.000 1.348 163 M HN 0.413 nan 8.290 nan 0.000 0.407 164 A N -0.019 122.820 122.820 0.032 0.000 1.972 164 A HA -0.134 4.186 4.320 0.000 0.000 0.219 164 A C 2.059 179.660 177.584 0.027 0.000 1.169 164 A CA 1.323 53.377 52.037 0.029 0.000 0.635 164 A CB -0.633 18.382 19.000 0.025 0.000 0.810 164 A HN 0.492 nan 8.150 nan 0.000 0.446 165 L N -0.611 120.628 121.223 0.027 0.000 2.127 165 L HA 0.049 4.389 4.340 0.000 0.000 0.203 165 L C 1.969 178.854 176.870 0.025 0.000 1.080 165 L CA 2.041 56.894 54.840 0.022 0.000 0.768 165 L CB -0.399 41.672 42.059 0.020 0.000 0.924 165 L HN 0.423 nan 8.230 nan 0.000 0.444 166 E N -0.339 119.885 120.200 0.040 0.000 2.170 166 E HA -0.068 4.282 4.350 0.000 0.000 0.191 166 E C 2.159 178.814 176.600 0.092 0.000 0.981 166 E CA 1.079 57.513 56.400 0.056 0.000 0.830 166 E CB -0.061 29.678 29.700 0.064 0.000 0.775 166 E HN 0.510 nan 8.360 nan 0.000 0.470 167 L N 0.357 121.636 121.223 0.093 0.000 2.270 167 L HA 0.070 4.410 4.340 0.000 0.000 0.210 167 L C 2.475 179.405 176.870 0.099 0.000 1.104 167 L CA 0.472 55.392 54.840 0.133 0.000 0.804 167 L CB -0.599 41.511 42.059 0.085 0.000 0.937 167 L HN 0.168 nan 8.230 nan 0.000 0.450 168 G N 2.192 111.020 108.800 0.045 0.000 2.681 168 G HA2 -0.269 3.691 3.960 0.000 0.000 0.220 168 G HA3 -0.269 3.691 3.960 0.000 0.000 0.220 168 G C -0.516 174.379 174.900 -0.007 0.000 1.210 168 G CA 1.149 46.259 45.100 0.017 0.000 0.783 168 G HN 0.316 nan 8.290 nan 0.000 0.609 169 P HA -0.059 nan 4.420 nan 0.000 0.231 169 P C 0.592 177.778 177.300 -0.190 0.000 1.158 169 P CA 0.954 63.972 63.100 -0.137 0.000 0.763 169 P CB -0.078 31.499 31.700 -0.206 0.000 0.805 170 H N 0.192 119.264 119.070 0.004 0.000 2.519 170 H HA 0.187 4.743 4.556 0.000 0.000 0.289 170 H C 0.702 176.030 175.328 0.001 0.000 1.040 170 H CA 0.021 56.071 56.048 0.003 0.000 1.165 170 H CB 0.310 30.074 29.762 0.004 0.000 1.462 170 H HN -0.052 nan 8.280 nan 0.000 0.555 171 K N -0.168 120.279 120.400 0.077 0.000 3.407 171 K HA -0.157 4.163 4.320 0.000 0.000 0.312 171 K C -0.067 176.561 176.600 0.046 0.000 1.302 171 K CA 0.469 56.784 56.287 0.048 0.000 0.931 171 K CB -2.028 30.499 32.500 0.044 0.000 1.257 171 K HN 0.399 nan 8.250 nan 0.000 0.454 172 I N 1.800 122.409 120.570 0.064 0.000 2.312 172 I HA 0.225 4.396 4.170 0.000 0.000 0.290 172 I C 0.725 176.860 176.117 0.030 0.000 1.008 172 I CA -0.563 60.763 61.300 0.044 0.000 1.226 172 I CB 1.182 39.212 38.000 0.050 0.000 1.371 172 I HN -0.117 nan 8.210 nan 0.000 0.468 173 R N 4.796 125.304 120.500 0.012 0.000 2.404 173 R HA 0.693 5.034 4.340 0.000 0.000 0.291 173 R C -1.030 175.273 176.300 0.006 0.000 1.025 173 R CA -0.653 55.450 56.100 0.005 0.000 0.991 173 R CB 2.071 32.364 30.300 -0.013 0.000 1.053 173 R HN 0.382 nan 8.270 nan 0.000 0.479 174 V N 3.161 123.081 119.914 0.011 0.000 2.588 174 V HA 0.463 4.583 4.120 0.000 0.000 0.304 174 V C -0.447 175.657 176.094 0.018 0.000 1.042 174 V CA -0.991 61.317 62.300 0.014 0.000 0.877 174 V CB 1.867 33.702 31.823 0.021 0.000 0.996 174 V HN 0.804 nan 8.190 nan 0.000 0.425 175 N N 1.879 120.590 118.700 0.019 0.000 2.484 175 N HA 0.761 5.501 4.740 0.000 0.000 0.269 175 N C -0.902 174.629 175.510 0.036 0.000 1.237 175 N CA -0.392 52.676 53.050 0.030 0.000 0.838 175 N CB 2.791 41.296 38.487 0.030 0.000 1.593 175 N HN 0.850 nan 8.380 nan 0.000 0.485 176 A N 0.460 123.310 122.820 0.049 0.000 2.337 176 A HA 0.703 5.023 4.320 0.000 0.000 0.331 176 A C -0.648 176.974 177.584 0.063 0.000 1.137 176 A CA -0.703 51.365 52.037 0.051 0.000 0.807 176 A CB 1.488 20.521 19.000 0.056 0.000 1.250 176 A HN 0.367 nan 8.150 nan 0.000 0.468 177 V N 1.427 121.370 119.914 0.048 0.000 2.513 177 V HA 0.639 4.759 4.120 0.000 0.000 0.299 177 V C -1.246 174.857 176.094 0.014 0.000 1.035 177 V CA -0.767 61.553 62.300 0.033 0.000 0.889 177 V CB 1.679 33.518 31.823 0.026 0.000 0.988 177 V HN 0.868 nan 8.190 nan 0.000 0.440 178 N N 6.907 125.584 118.700 -0.038 0.000 2.804 178 N HA 0.497 5.237 4.740 0.000 0.000 0.251 178 N C -3.038 172.329 175.510 -0.239 0.000 1.250 178 N CA -1.090 51.907 53.050 -0.088 0.000 0.820 178 N CB 1.677 40.153 38.487 -0.018 0.000 1.156 178 N HN 0.493 nan 8.380 nan 0.000 0.512 179 P HA 0.215 nan 4.420 nan 0.000 0.284 179 P C 0.390 177.569 177.300 -0.201 0.000 1.258 179 P CA -0.346 62.653 63.100 -0.169 0.000 0.824 179 P CB 1.115 32.764 31.700 -0.084 0.000 1.038 180 T N 0.326 114.737 114.554 -0.238 0.000 2.753 180 T HA 0.169 4.519 4.350 0.000 0.000 0.309 180 T C 0.009 174.553 174.700 -0.258 0.000 1.043 180 T CA -0.536 61.394 62.100 -0.284 0.000 0.964 180 T CB 0.104 68.811 68.868 -0.269 0.000 1.206 180 T HN 0.077 nan 8.240 nan 0.000 0.528 181 V N 2.670 122.335 119.914 -0.415 0.000 2.557 181 V HA 0.135 4.255 4.120 0.000 0.000 0.301 181 V C 0.169 176.018 176.094 -0.407 0.000 1.026 181 V CA -0.038 61.923 62.300 -0.565 0.000 1.137 181 V CB 0.255 31.311 31.823 -1.279 0.000 0.917 181 V HN 0.574 nan 8.190 nan 0.000 0.484 182 V N 6.647 126.412 119.914 -0.248 0.000 2.472 182 V HA 0.288 4.408 4.120 0.000 0.000 0.290 182 V C 0.608 176.605 176.094 -0.162 0.000 1.037 182 V CA -0.829 61.380 62.300 -0.153 0.000 0.908 182 V CB 1.499 33.282 31.823 -0.067 0.000 0.985 182 V HN 0.770 nan 8.190 nan 0.000 0.454 183 M N 3.896 123.420 119.600 -0.128 0.000 3.201 183 M HA 0.086 4.566 4.480 0.000 0.000 0.194 183 M C 0.952 177.224 176.300 -0.046 0.000 1.313 183 M CA -0.043 55.200 55.300 -0.095 0.000 1.332 183 M CB -1.498 31.075 32.600 -0.045 0.000 1.542 183 M HN 0.993 nan 8.290 nan 0.000 0.428 184 T N -3.577 110.951 114.554 -0.044 0.000 2.754 184 T HA 0.201 4.551 4.350 0.000 0.000 0.286 184 T C 1.547 176.234 174.700 -0.022 0.000 0.997 184 T CA -0.021 62.062 62.100 -0.027 0.000 0.982 184 T CB 0.675 69.528 68.868 -0.024 0.000 1.027 184 T HN 0.446 nan 8.240 nan 0.000 0.529 185 S N 1.040 116.728 115.700 -0.020 0.000 2.400 185 S HA -0.240 4.230 4.470 0.000 0.000 0.232 185 S C 2.125 176.709 174.600 -0.027 0.000 1.025 185 S CA 1.533 59.720 58.200 -0.021 0.000 0.993 185 S CB -0.962 62.224 63.200 -0.023 0.000 0.808 185 S HN 0.742 nan 8.310 nan 0.000 0.478 186 M N 1.696 121.277 119.600 -0.031 0.000 2.065 186 M HA -0.026 4.454 4.480 0.000 0.000 0.259 186 M C 2.283 178.578 176.300 -0.009 0.000 1.071 186 M CA 2.219 57.493 55.300 -0.043 0.000 1.109 186 M CB -1.073 31.499 32.600 -0.047 0.000 1.313 186 M HN 0.484 nan 8.290 nan 0.000 0.408 187 G N -0.743 108.071 108.800 0.023 0.000 2.443 187 G HA2 -0.210 3.750 3.960 0.000 0.000 0.219 187 G HA3 -0.210 3.750 3.960 0.000 0.000 0.219 187 G C 1.099 176.060 174.900 0.102 0.000 1.131 187 G CA 0.287 45.454 45.100 0.113 0.000 0.775 187 G HN 0.581 nan 8.290 nan 0.000 0.547 188 Q N 0.147 119.960 119.800 0.022 0.000 2.292 188 Q HA 0.562 4.902 4.340 0.000 0.000 0.247 188 Q C 1.440 177.436 176.000 -0.007 0.000 0.911 188 Q CA 0.238 56.049 55.803 0.014 0.000 0.948 188 Q CB 0.161 28.899 28.738 -0.000 0.000 1.093 188 Q HN 0.419 nan 8.270 nan 0.000 0.428 189 A N -1.533 121.270 122.820 -0.027 0.000 2.008 189 A HA 0.102 4.422 4.320 0.000 0.000 0.201 189 A C 1.605 179.102 177.584 -0.145 0.000 1.794 189 A CA 0.350 52.339 52.037 -0.080 0.000 0.952 189 A CB 0.161 19.101 19.000 -0.099 0.000 1.147 189 A HN 0.261 nan 8.150 nan 0.000 0.589 190 T N -1.856 112.535 114.554 -0.271 0.000 3.092 190 T HA 0.166 4.516 4.350 0.000 0.000 0.258 190 T C 0.014 174.244 174.700 -0.783 0.000 1.031 190 T CA 0.088 61.873 62.100 -0.525 0.000 0.925 190 T CB -0.293 68.184 68.868 -0.651 0.000 1.036 190 T HN 0.564 nan 8.240 nan 0.000 0.544 191 W N 0.087 121.354 121.300 -0.054 0.000 2.304 191 W HA 0.281 4.941 4.660 0.000 0.000 0.326 191 W C 1.791 178.278 176.519 -0.053 0.000 0.920 191 W CA -0.580 56.716 57.345 -0.081 0.000 1.518 191 W CB 0.652 29.973 29.460 -0.232 0.000 1.112 191 W HN 0.078 nan 8.180 nan 0.000 0.528 192 S N -0.853 114.915 115.700 0.112 0.000 2.446 192 S HA -0.089 4.381 4.470 0.000 0.000 0.225 192 S C 0.417 175.077 174.600 0.101 0.000 1.016 192 S CA 0.264 58.519 58.200 0.093 0.000 0.943 192 S CB -0.240 62.986 63.200 0.043 0.000 0.786 192 S HN 0.134 nan 8.310 nan 0.000 0.508 193 D N 3.151 123.596 120.400 0.075 0.000 2.472 193 D HA 0.097 4.737 4.640 0.000 0.000 0.248 193 D C -1.656 174.723 176.300 0.131 0.000 1.174 193 D CA -1.437 52.612 54.000 0.082 0.000 0.883 193 D CB 0.866 41.690 40.800 0.040 0.000 1.149 193 D HN -0.037 nan 8.370 nan 0.000 0.488 194 P HA -0.206 nan 4.420 nan 0.000 0.216 194 P C 0.895 178.304 177.300 0.182 0.000 1.153 194 P CA 1.358 64.550 63.100 0.152 0.000 0.858 194 P CB 0.007 31.782 31.700 0.126 0.000 0.789 195 H N -0.056 119.078 119.070 0.106 0.000 2.395 195 H HA 0.032 4.588 4.556 0.000 0.000 0.299 195 H C 1.672 177.089 175.328 0.149 0.000 1.070 195 H CA 1.696 57.806 56.048 0.104 0.000 1.356 195 H CB -0.501 29.305 29.762 0.074 0.000 1.401 195 H HN -0.033 nan 8.280 nan 0.000 0.524 196 K N -0.303 119.944 120.400 -0.255 0.000 2.155 196 K HA 0.088 4.408 4.320 0.000 0.000 0.203 196 K C 2.239 179.012 176.600 0.288 0.000 1.052 196 K CA 0.818 56.996 56.287 -0.181 0.000 0.948 196 K CB 0.079 32.496 32.500 -0.139 0.000 0.728 196 K HN 0.402 nan 8.250 nan 0.000 0.448 197 A N 1.202 124.231 122.820 0.349 0.000 1.975 197 A HA -0.102 4.218 4.320 0.000 0.000 0.215 197 A C 1.941 179.671 177.584 0.244 0.000 1.170 197 A CA 1.065 53.425 52.037 0.539 0.000 0.656 197 A CB -0.163 19.184 19.000 0.579 0.000 0.821 197 A HN 0.157 nan 8.150 nan 0.000 0.449 198 K N 0.196 120.686 120.400 0.150 0.000 2.002 198 K HA -0.149 4.171 4.320 0.000 0.000 0.209 198 K C 1.763 178.401 176.600 0.064 0.000 1.048 198 K CA 2.068 58.398 56.287 0.071 0.000 0.930 198 K CB -0.387 32.181 32.500 0.114 0.000 0.714 198 K HN 0.508 nan 8.250 nan 0.000 0.438 199 T N -0.482 114.143 114.554 0.118 0.000 3.098 199 T HA -0.089 4.262 4.350 0.000 0.000 0.266 199 T C 1.477 176.260 174.700 0.139 0.000 1.145 199 T CA 0.831 63.008 62.100 0.127 0.000 1.092 199 T CB -0.007 68.952 68.868 0.152 0.000 0.908 199 T HN 0.171 nan 8.240 nan 0.000 0.526 200 M N 0.767 120.443 119.600 0.127 0.000 2.429 200 M HA 0.400 4.880 4.480 0.000 0.000 0.265 200 M C 1.736 178.004 176.300 -0.054 0.000 1.120 200 M CA 0.887 56.245 55.300 0.097 0.000 1.173 200 M CB -0.465 32.165 32.600 0.051 0.000 1.343 200 M HN 0.100 nan 8.290 nan 0.000 0.464 201 L N 0.212 121.293 121.223 -0.236 0.000 2.191 201 L HA -0.188 4.152 4.340 0.000 0.000 0.212 201 L C 1.488 178.279 176.870 -0.130 0.000 1.103 201 L CA 1.401 56.050 54.840 -0.317 0.000 0.769 201 L CB -1.287 40.549 42.059 -0.371 0.000 0.908 201 L HN 0.514 nan 8.230 nan 0.000 0.438 202 N N -0.387 118.280 118.700 -0.055 0.000 2.331 202 N HA -0.102 4.638 4.740 0.000 0.000 0.180 202 N C 1.698 177.192 175.510 -0.026 0.000 1.019 202 N CA 0.373 53.407 53.050 -0.026 0.000 0.881 202 N CB 0.114 38.605 38.487 0.007 0.000 0.972 202 N HN 0.255 nan 8.380 nan 0.000 0.435 203 R N 0.625 121.124 120.500 -0.002 0.000 2.246 203 R HA 0.166 4.506 4.340 0.000 0.000 0.199 203 R C 0.147 176.415 176.300 -0.052 0.000 0.984 203 R CA 0.199 56.257 56.100 -0.070 0.000 1.015 203 R CB 0.021 30.251 30.300 -0.117 0.000 0.930 203 R HN 0.191 nan 8.270 nan 0.000 0.475 204 I N 2.734 123.319 120.570 0.025 0.000 2.291 204 I HA 0.105 4.275 4.170 0.000 0.000 0.292 204 I C -1.477 174.617 176.117 -0.039 0.000 1.064 204 I CA -1.936 59.377 61.300 0.022 0.000 1.269 204 I CB 1.504 39.501 38.000 -0.006 0.000 1.418 204 I HN -0.187 nan 8.210 nan 0.000 0.485 205 P HA -0.217 nan 4.420 nan 0.000 0.217 205 P C 1.674 178.944 177.300 -0.051 0.000 1.158 205 P CA 1.521 64.594 63.100 -0.045 0.000 0.887 205 P CB 0.166 31.843 31.700 -0.039 0.000 0.792 206 L N -2.727 118.461 121.223 -0.058 0.000 2.465 206 L HA 0.062 4.402 4.340 0.000 0.000 0.224 206 L C 1.211 178.038 176.870 -0.072 0.000 1.145 206 L CA 0.796 55.597 54.840 -0.066 0.000 0.834 206 L CB -1.150 40.859 42.059 -0.083 0.000 0.944 206 L HN 0.157 nan 8.230 nan 0.000 0.451 207 G N 1.680 110.429 108.800 -0.085 0.000 2.298 207 G HA2 -0.284 3.676 3.960 0.000 0.000 0.287 207 G HA3 -0.284 3.676 3.960 0.000 0.000 0.287 207 G C -0.016 174.808 174.900 -0.126 0.000 1.075 207 G CA 0.682 45.720 45.100 -0.105 0.000 0.960 207 G HN 0.542 nan 8.290 nan 0.000 0.502 208 K N -1.491 118.819 120.400 -0.150 0.000 2.568 208 K HA 0.701 5.021 4.320 0.000 0.000 0.273 208 K C -0.728 175.787 176.600 -0.141 0.000 0.951 208 K CA -1.365 54.837 56.287 -0.141 0.000 0.854 208 K CB 1.146 33.613 32.500 -0.054 0.000 1.424 208 K HN -0.068 nan 8.250 nan 0.000 0.427 209 F N 1.267 121.179 119.950 -0.062 0.000 2.408 209 F HA 0.446 4.973 4.527 0.000 0.000 0.303 209 F C 0.921 176.680 175.800 -0.068 0.000 1.268 209 F CA 0.053 57.996 58.000 -0.096 0.000 1.218 209 F CB 0.690 39.633 39.000 -0.094 0.000 1.283 209 F HN 0.782 nan 8.300 nan 0.000 0.545 210 A N 0.235 123.159 122.820 0.172 0.000 2.312 210 A HA 0.656 4.976 4.320 0.000 0.000 0.328 210 A C -0.976 176.699 177.584 0.152 0.000 1.158 210 A CA -0.609 51.504 52.037 0.125 0.000 0.821 210 A CB 0.523 19.547 19.000 0.040 0.000 1.170 210 A HN 0.650 nan 8.150 nan 0.000 0.490 211 E N 0.516 120.872 120.200 0.260 0.000 2.221 211 E HA 0.438 4.788 4.350 0.000 0.000 0.268 211 E C 0.495 177.103 176.600 0.014 0.000 0.933 211 E CA -0.429 56.022 56.400 0.085 0.000 0.809 211 E CB 1.353 31.056 29.700 0.006 0.000 1.190 211 E HN 0.741 nan 8.360 nan 0.000 0.406 212 V N 0.191 120.092 119.914 -0.021 0.000 2.867 212 V HA -0.256 3.864 4.120 0.000 0.000 0.260 212 V C 1.692 177.759 176.094 -0.046 0.000 1.099 212 V CA 2.285 64.573 62.300 -0.020 0.000 1.122 212 V CB -0.443 31.367 31.823 -0.021 0.000 0.708 212 V HN 0.862 nan 8.190 nan 0.000 0.490 213 E N -0.472 119.655 120.200 -0.123 0.000 2.051 213 E HA -0.284 4.067 4.350 0.000 0.000 0.192 213 E C 2.164 178.698 176.600 -0.110 0.000 0.991 213 E CA 1.710 58.021 56.400 -0.147 0.000 0.799 213 E CB -0.281 29.278 29.700 -0.236 0.000 0.748 213 E HN 0.844 nan 8.360 nan 0.000 0.449 214 H N 0.041 119.103 119.070 -0.014 0.000 2.265 214 H HA -0.154 4.402 4.556 0.000 0.000 0.295 214 H C 2.469 177.786 175.328 -0.019 0.000 1.084 214 H CA 1.754 57.788 56.048 -0.022 0.000 1.261 214 H CB -0.899 28.843 29.762 -0.032 0.000 1.360 214 H HN 0.257 nan 8.280 nan 0.000 0.487 215 V N 0.934 120.912 119.914 0.107 0.000 2.427 215 V HA -0.157 3.963 4.120 0.000 0.000 0.248 215 V C 2.435 178.557 176.094 0.046 0.000 1.051 215 V CA 1.530 63.862 62.300 0.054 0.000 1.048 215 V CB -0.826 31.013 31.823 0.027 0.000 0.666 215 V HN 0.193 nan 8.190 nan 0.000 0.456 216 V N 1.271 121.204 119.914 0.031 0.000 2.469 216 V HA -0.277 3.843 4.120 0.000 0.000 0.251 216 V C 2.393 178.514 176.094 0.046 0.000 1.064 216 V CA 2.622 64.940 62.300 0.029 0.000 1.066 216 V CB -1.481 30.349 31.823 0.011 0.000 0.667 216 V HN 0.683 nan 8.190 nan 0.000 0.461 217 N N 0.046 118.775 118.700 0.048 0.000 2.166 217 N HA -0.133 4.607 4.740 0.000 0.000 0.186 217 N C 1.897 177.470 175.510 0.106 0.000 1.019 217 N CA 1.159 54.247 53.050 0.064 0.000 0.856 217 N CB -0.175 38.343 38.487 0.051 0.000 0.993 217 N HN 0.519 nan 8.380 nan 0.000 0.426 218 A N 0.848 123.728 122.820 0.099 0.000 1.930 218 A HA 0.009 4.329 4.320 0.000 0.000 0.215 218 A C 2.038 179.717 177.584 0.159 0.000 1.176 218 A CA 0.564 52.685 52.037 0.141 0.000 0.632 218 A CB -0.373 18.679 19.000 0.087 0.000 0.819 218 A HN 0.130 nan 8.150 nan 0.000 0.445 219 I N 0.122 120.750 120.570 0.098 0.000 2.076 219 I HA -0.299 3.872 4.170 0.000 0.000 0.237 219 I C 2.358 178.521 176.117 0.076 0.000 1.059 219 I CA 1.398 62.741 61.300 0.072 0.000 1.317 219 I CB -0.490 37.537 38.000 0.046 0.000 1.037 219 I HN 0.259 nan 8.210 nan 0.000 0.398 220 L N -0.239 121.034 121.223 0.082 0.000 2.089 220 L HA -0.276 4.064 4.340 0.000 0.000 0.213 220 L C 2.622 179.557 176.870 0.108 0.000 1.079 220 L CA 1.692 56.580 54.840 0.080 0.000 0.758 220 L CB -0.722 41.386 42.059 0.083 0.000 0.891 220 L HN 0.308 nan 8.230 nan 0.000 0.433 221 F N 0.344 120.307 119.950 0.021 0.000 2.234 221 F HA -0.167 4.360 4.527 0.000 0.000 0.299 221 F C 2.174 177.987 175.800 0.021 0.000 1.087 221 F CA 1.171 59.184 58.000 0.021 0.000 1.340 221 F CB 0.115 39.126 39.000 0.018 0.000 1.031 221 F HN -0.101 nan 8.300 nan 0.000 0.500 222 L N -0.246 120.924 121.223 -0.088 0.000 2.270 222 L HA -0.102 4.239 4.340 0.000 0.000 0.210 222 L C 2.119 178.896 176.870 -0.155 0.000 1.104 222 L CA 0.505 55.239 54.840 -0.176 0.000 0.804 222 L CB -0.378 41.679 42.059 -0.004 0.000 0.937 222 L HN 0.197 nan 8.230 nan 0.000 0.450 223 L N -1.083 120.089 121.223 -0.085 0.000 2.217 223 L HA -0.061 4.279 4.340 0.000 0.000 0.211 223 L C 1.636 178.459 176.870 -0.078 0.000 1.107 223 L CA 0.147 54.953 54.840 -0.058 0.000 0.783 223 L CB -0.260 41.789 42.059 -0.017 0.000 0.919 223 L HN 0.174 nan 8.230 nan 0.000 0.442 224 S N -0.247 115.380 115.700 -0.123 0.000 2.603 224 S HA -0.005 4.466 4.470 0.000 0.000 0.268 224 S C 0.662 175.172 174.600 -0.150 0.000 1.317 224 S CA -0.538 57.602 58.200 -0.099 0.000 1.012 224 S CB 1.002 64.158 63.200 -0.072 0.000 0.926 224 S HN 0.236 nan 8.310 nan 0.000 0.539 225 D N 1.735 122.090 120.400 -0.074 0.000 2.348 225 D HA 0.029 4.669 4.640 0.000 0.000 0.216 225 D C 1.544 177.776 176.300 -0.114 0.000 0.970 225 D CA 0.289 54.242 54.000 -0.078 0.000 0.889 225 D CB -0.026 40.755 40.800 -0.032 0.000 0.912 225 D HN 0.280 nan 8.370 nan 0.000 0.524 226 R N 0.488 120.903 120.500 -0.142 0.000 2.241 226 R HA 0.009 4.349 4.340 0.000 0.000 0.224 226 R C 1.214 177.408 176.300 -0.178 0.000 1.101 226 R CA 0.673 56.716 56.100 -0.095 0.000 0.995 226 R CB -0.852 29.478 30.300 0.049 0.000 0.870 226 R HN 0.326 nan 8.270 nan 0.000 0.463 227 S N -1.732 113.730 115.700 -0.397 0.000 2.751 227 S HA 0.228 4.698 4.470 0.000 0.000 0.247 227 S C 0.990 175.481 174.600 -0.182 0.000 1.103 227 S CA -0.240 57.745 58.200 -0.358 0.000 1.090 227 S CB 0.694 63.409 63.200 -0.808 0.000 0.928 227 S HN 0.196 nan 8.310 nan 0.000 0.502 228 G N 1.062 109.793 108.800 -0.116 0.000 3.234 228 G HA2 0.189 4.150 3.960 0.000 0.000 0.221 228 G HA3 0.189 4.150 3.960 0.000 0.000 0.221 228 G C 0.716 175.594 174.900 -0.037 0.000 1.229 228 G CA 0.061 45.119 45.100 -0.070 0.000 0.909 228 G HN 0.503 nan 8.290 nan 0.000 0.510 229 M N -0.038 119.547 119.600 -0.026 0.000 2.279 229 M HA 0.206 4.686 4.480 0.000 0.000 0.306 229 M C 0.354 176.658 176.300 0.006 0.000 0.965 229 M CA 0.202 55.500 55.300 -0.004 0.000 1.038 229 M CB 0.408 33.013 32.600 0.008 0.000 1.636 229 M HN -0.116 nan 8.290 nan 0.000 0.574 230 T N 0.833 115.387 114.554 -0.000 0.000 2.728 230 T HA 0.482 4.833 4.350 0.000 0.000 0.296 230 T C -0.005 174.698 174.700 0.004 0.000 0.940 230 T CA 0.092 62.202 62.100 0.016 0.000 1.013 230 T CB 1.082 69.970 68.868 0.034 0.000 0.912 230 T HN 0.178 nan 8.240 nan 0.000 0.484 231 T N 1.296 115.860 114.554 0.016 0.000 2.885 231 T HA 0.529 4.879 4.350 0.000 0.000 0.322 231 T C 0.695 175.410 174.700 0.025 0.000 1.387 231 T CA 0.481 62.590 62.100 0.016 0.000 1.041 231 T CB 0.975 69.849 68.868 0.010 0.000 1.287 231 T HN 0.982 nan 8.240 nan 0.000 0.491 232 G N 2.038 110.854 108.800 0.027 0.000 2.179 232 G HA2 -0.195 3.765 3.960 0.000 0.000 0.257 232 G HA3 -0.195 3.765 3.960 0.000 0.000 0.257 232 G C 0.225 175.149 174.900 0.041 0.000 1.010 232 G CA 0.983 46.102 45.100 0.031 0.000 0.736 232 G HN 1.537 nan 8.290 nan 0.000 0.513 233 S N -0.943 114.786 115.700 0.049 0.000 2.690 233 S HA 0.817 5.287 4.470 0.000 0.000 0.291 233 S C 0.231 174.881 174.600 0.084 0.000 1.138 233 S CA 0.594 58.835 58.200 0.067 0.000 1.013 233 S CB 2.189 65.433 63.200 0.073 0.000 1.053 233 S HN 1.560 nan 8.310 nan 0.000 0.539 234 T N 0.818 115.441 114.554 0.116 0.000 3.241 234 T HA 0.371 4.722 4.350 0.000 0.000 0.387 234 T C -0.366 174.446 174.700 0.185 0.000 1.451 234 T CA -0.537 61.660 62.100 0.162 0.000 1.363 234 T CB -0.342 68.653 68.868 0.212 0.000 1.074 234 T HN 0.645 nan 8.240 nan 0.000 0.598 235 L N 5.372 126.666 121.223 0.119 0.000 2.515 235 L HA 0.334 4.675 4.340 0.000 0.000 0.281 235 L C -1.989 174.879 176.870 -0.003 0.000 1.131 235 L CA -1.917 52.972 54.840 0.081 0.000 0.905 235 L CB 0.731 42.844 42.059 0.089 0.000 1.246 235 L HN 0.385 nan 8.230 nan 0.000 0.463 236 P HA 0.061 nan 4.420 nan 0.000 0.279 236 P C -0.714 176.427 177.300 -0.266 0.000 1.239 236 P CA -0.167 62.721 63.100 -0.354 0.000 0.789 236 P CB 1.622 32.997 31.700 -0.542 0.000 0.933 237 V N 2.407 122.140 119.914 -0.302 0.000 2.562 237 V HA 0.144 4.264 4.120 0.000 0.000 0.274 237 V C 0.309 176.253 176.094 -0.251 0.000 1.075 237 V CA -0.216 61.954 62.300 -0.217 0.000 1.204 237 V CB -0.124 31.627 31.823 -0.121 0.000 1.478 237 V HN 0.553 nan 8.190 nan 0.000 0.622 238 E N 0.185 120.202 120.200 -0.304 0.000 2.734 238 E HA 0.418 4.768 4.350 0.000 0.000 0.211 238 E C 1.286 177.795 176.600 -0.152 0.000 0.991 238 E CA 0.062 56.304 56.400 -0.264 0.000 1.065 238 E CB 0.622 30.084 29.700 -0.396 0.000 1.047 238 E HN 0.493 nan 8.360 nan 0.000 0.470 239 G N 0.756 109.460 108.800 -0.161 0.000 2.321 239 G HA2 -0.120 3.840 3.960 0.000 0.000 0.287 239 G HA3 -0.120 3.840 3.960 0.000 0.000 0.287 239 G C 1.029 175.889 174.900 -0.066 0.000 1.018 239 G CA 0.532 45.559 45.100 -0.121 0.000 0.855 239 G HN 1.382 nan 8.290 nan 0.000 0.507 240 G N -2.074 106.692 108.800 -0.056 0.000 2.131 240 G HA2 -0.171 3.789 3.960 0.000 0.000 0.223 240 G HA3 -0.171 3.789 3.960 0.000 0.000 0.223 240 G C 0.851 175.783 174.900 0.053 0.000 0.990 240 G CA 0.705 45.801 45.100 -0.007 0.000 0.671 240 G HN 1.385 nan 8.290 nan 0.000 0.521 241 F N 0.010 119.910 119.950 -0.084 0.000 2.161 241 F HA 0.035 4.562 4.527 0.000 0.000 0.300 241 F C 2.124 178.031 175.800 0.178 0.000 1.089 241 F CA 2.452 60.448 58.000 -0.005 0.000 1.282 241 F CB -0.007 38.951 39.000 -0.070 0.000 1.010 241 F HN 0.303 nan 8.300 nan 0.000 0.485 242 W N -0.055 121.319 121.300 0.124 0.000 2.576 242 W HA 0.205 4.865 4.660 0.001 0.000 0.270 242 W C 2.473 178.977 176.519 -0.026 0.000 1.255 242 W CA 0.834 58.215 57.345 0.061 0.000 1.314 242 W CB -1.507 28.009 29.460 0.093 0.000 1.101 242 W HN 0.082 nan 8.180 nan 0.000 0.595 243 A N -0.259 122.671 122.820 0.184 0.000 2.015 243 A HA -0.030 4.290 4.320 0.000 0.000 0.219 243 A C 1.209 178.802 177.584 0.015 0.000 1.163 243 A CA 1.496 53.584 52.037 0.084 0.000 0.646 243 A CB -0.883 18.149 19.000 0.054 0.000 0.806 243 A HN 0.203 nan 8.150 nan 0.000 0.448 244 C N 0.000 119.280 119.300 -0.034 0.000 2.653 244 C HA 0.000 4.460 4.460 0.000 0.000 0.325 244 C CA 0.000 58.972 59.018 -0.076 0.000 1.963 244 C CB 0.000 27.692 27.740 -0.079 0.000 2.134 244 C HN 0.000 nan 8.230 nan 0.000 0.568