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 3nu7_1_A DATA FIRST_RESID 2 DATA SEQUENCE IEFIDLKNQQ ARIKDKIDAG IQRVLRHGQY ILGPEVTELE DRLADFVGAK DATA SEQUENCE YCISCANGTD ALQIVQMALG VGPGDEVITP GFTYVATAET VALLGAKPVY DATA SEQUENCE VDIDPRTYNL DPQLLEAAIT PRTKAIIPVS LYGQCADFDA INAIASKYGI DATA SEQUENCE PVIEDAAQSF GASYKGKRSC NLSTVACTSF FPSKPLGCYG DGGAIFTNDD DATA SEQUENCE ELATAIRQIA RHGQDRRYHH IRVGVNSRLD TLQAAILLPK LEIFEEEIAL DATA SEQUENCE RQKVAAEYDL SLKQVGIGTP FIEVNNISVY AQYTVRMDNR ESVQASLKAA DATA SEQUENCE GVPTAVHYPI PLNKQPAVAD EKAKLPVGDK AATQVMSLPM HPYLDTASIK DATA SEQUENCE IICAALTN 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.196 176.117 0.131 0.000 1.063 2 I CA 0.000 61.359 61.300 0.099 0.000 1.566 2 I CB 0.000 38.058 38.000 0.097 0.000 1.214 3 E N 4.338 124.629 120.200 0.152 0.000 2.227 3 E HA 0.267 4.616 4.350 -0.002 0.000 0.282 3 E C 0.212 176.968 176.600 0.260 0.000 1.015 3 E CA -0.357 56.138 56.400 0.159 0.000 0.823 3 E CB 1.645 31.374 29.700 0.049 0.000 1.081 3 E HN 0.524 nan 8.360 nan 0.000 0.396 4 F N 3.328 123.364 119.950 0.143 0.000 2.000 4 F HA -0.053 4.473 4.527 -0.002 0.000 0.295 4 F C 0.829 176.795 175.800 0.277 0.000 1.159 4 F CA 1.377 59.486 58.000 0.181 0.000 1.171 4 F CB 0.297 39.377 39.000 0.134 0.000 0.971 4 F HN 0.361 nan 8.300 nan 0.000 0.479 5 I N 1.162 121.892 120.570 0.268 0.000 2.359 5 I HA 0.144 4.313 4.170 -0.002 0.000 0.284 5 I C -1.101 175.036 176.117 0.034 0.000 1.018 5 I CA -0.623 60.781 61.300 0.173 0.000 1.173 5 I CB 1.077 39.211 38.000 0.225 0.000 1.326 5 I HN 0.103 nan 8.210 nan 0.000 0.462 6 D N 5.794 125.985 120.400 -0.349 0.000 2.308 6 D HA 0.289 4.928 4.640 -0.002 0.000 0.251 6 D C 0.599 176.806 176.300 -0.155 0.000 1.127 6 D CA -0.040 53.727 54.000 -0.389 0.000 0.876 6 D CB 1.188 41.507 40.800 -0.802 0.000 1.176 6 D HN 0.454 nan 8.370 nan 0.000 0.446 7 L N 2.772 123.958 121.223 -0.062 0.000 2.672 7 L HA 0.168 4.507 4.340 -0.002 0.000 0.236 7 L C 2.611 179.467 176.870 -0.023 0.000 1.092 7 L CA 0.037 54.881 54.840 0.007 0.000 0.887 7 L CB -0.358 41.720 42.059 0.032 0.000 1.168 7 L HN 0.457 nan 8.230 nan 0.000 0.502 8 K N 1.220 121.581 120.400 -0.064 0.000 1.987 8 K HA -0.289 4.030 4.320 -0.002 0.000 0.216 8 K C 1.609 178.154 176.600 -0.091 0.000 1.051 8 K CA 2.493 58.738 56.287 -0.071 0.000 0.942 8 K CB -1.500 30.961 32.500 -0.065 0.000 0.722 8 K HN 0.405 nan 8.250 nan 0.000 0.444 9 N N -0.203 118.419 118.700 -0.130 0.000 2.104 9 N HA -0.230 4.509 4.740 -0.002 0.000 0.190 9 N C 2.252 177.552 175.510 -0.350 0.000 1.024 9 N CA 1.730 54.645 53.050 -0.225 0.000 0.853 9 N CB -0.048 38.297 38.487 -0.236 0.000 1.008 9 N HN 0.677 nan 8.380 nan 0.000 0.424 10 Q N 0.320 119.954 119.800 -0.277 0.000 2.050 10 Q HA -0.268 4.071 4.340 -0.002 0.000 0.202 10 Q C 2.142 178.091 176.000 -0.085 0.000 0.980 10 Q CA 1.530 57.212 55.803 -0.201 0.000 0.840 10 Q CB -0.174 28.615 28.738 0.085 0.000 0.898 10 Q HN 0.536 nan 8.270 nan 0.000 0.424 11 Q N -0.368 119.427 119.800 -0.008 0.000 2.061 11 Q HA -0.210 4.129 4.340 -0.002 0.000 0.204 11 Q C 1.918 177.911 176.000 -0.011 0.000 0.984 11 Q CA 1.627 57.458 55.803 0.046 0.000 0.846 11 Q CB -0.255 28.532 28.738 0.081 0.000 0.902 11 Q HN 0.494 nan 8.270 nan 0.000 0.421 12 A N 0.901 123.688 122.820 -0.055 0.000 2.032 12 A HA -0.235 4.084 4.320 -0.002 0.000 0.221 12 A C 2.027 179.572 177.584 -0.064 0.000 1.165 12 A CA 1.685 53.685 52.037 -0.061 0.000 0.645 12 A CB -0.584 18.368 19.000 -0.080 0.000 0.807 12 A HN 0.420 nan 8.150 nan 0.000 0.453 13 R N -0.137 120.309 120.500 -0.089 0.000 2.127 13 R HA 0.096 4.435 4.340 -0.002 0.000 0.217 13 R C 1.259 177.544 176.300 -0.025 0.000 1.074 13 R CA 1.430 57.487 56.100 -0.070 0.000 0.991 13 R CB -0.140 30.092 30.300 -0.113 0.000 0.895 13 R HN 0.674 nan 8.270 nan 0.000 0.450 14 I N -2.618 117.943 120.570 -0.015 0.000 3.966 14 I HA 0.323 4.492 4.170 -0.002 0.000 0.324 14 I C 1.047 177.164 176.117 0.001 0.000 1.517 14 I CA -0.481 60.817 61.300 -0.003 0.000 1.117 14 I CB 0.853 38.852 38.000 -0.000 0.000 1.190 14 I HN -0.178 nan 8.210 nan 0.000 0.466 15 K N 2.273 122.675 120.400 0.004 0.000 2.044 15 K HA -0.218 4.101 4.320 -0.002 0.000 0.210 15 K C 1.415 178.021 176.600 0.010 0.000 1.049 15 K CA 2.373 58.669 56.287 0.015 0.000 0.927 15 K CB -0.178 32.325 32.500 0.006 0.000 0.713 15 K HN 0.386 nan 8.250 nan 0.000 0.443 16 D N 0.058 120.460 120.400 0.003 0.000 2.144 16 D HA -0.119 4.520 4.640 -0.002 0.000 0.199 16 D C 1.714 178.013 176.300 -0.001 0.000 0.984 16 D CA 1.144 55.144 54.000 0.001 0.000 0.834 16 D CB -0.019 40.781 40.800 -0.001 0.000 0.955 16 D HN 0.289 nan 8.370 nan 0.000 0.465 17 K N 0.017 120.415 120.400 -0.003 0.000 2.057 17 K HA 0.002 4.321 4.320 -0.002 0.000 0.206 17 K C 2.248 178.838 176.600 -0.017 0.000 1.050 17 K CA 0.441 56.722 56.287 -0.010 0.000 0.935 17 K CB 0.026 32.519 32.500 -0.012 0.000 0.715 17 K HN 0.104 nan 8.250 nan 0.000 0.439 18 I N 1.291 121.852 120.570 -0.015 0.000 2.142 18 I HA -0.309 3.860 4.170 -0.002 0.000 0.240 18 I C 1.822 177.941 176.117 0.003 0.000 1.078 18 I CA 1.269 62.560 61.300 -0.016 0.000 1.343 18 I CB -0.251 37.758 38.000 0.014 0.000 1.046 18 I HN 0.150 nan 8.210 nan 0.000 0.405 19 D N 0.993 121.400 120.400 0.013 0.000 2.104 19 D HA -0.181 4.458 4.640 -0.002 0.000 0.194 19 D C 2.248 178.549 176.300 0.001 0.000 0.994 19 D CA 1.756 55.762 54.000 0.011 0.000 0.830 19 D CB -0.202 40.604 40.800 0.010 0.000 0.959 19 D HN 0.370 nan 8.370 nan 0.000 0.452 20 A N 0.695 123.513 122.820 -0.002 0.000 1.933 20 A HA -0.021 4.298 4.320 -0.002 0.000 0.218 20 A C 2.355 179.934 177.584 -0.009 0.000 1.175 20 A CA 2.060 54.094 52.037 -0.005 0.000 0.628 20 A CB -0.957 18.041 19.000 -0.004 0.000 0.814 20 A HN 0.308 nan 8.150 nan 0.000 0.444 21 G N 0.190 108.983 108.800 -0.013 0.000 2.421 21 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.216 21 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.216 21 G C 1.526 176.416 174.900 -0.018 0.000 1.171 21 G CA 1.140 46.230 45.100 -0.017 0.000 0.775 21 G HN 0.475 nan 8.290 nan 0.000 0.543 22 I N 0.382 120.945 120.570 -0.011 0.000 2.179 22 I HA -0.197 3.972 4.170 -0.002 0.000 0.242 22 I C 3.029 179.135 176.117 -0.018 0.000 1.088 22 I CA 1.014 62.312 61.300 -0.003 0.000 1.357 22 I CB -0.220 37.789 38.000 0.016 0.000 1.051 22 I HN 0.123 nan 8.210 nan 0.000 0.409 23 Q N 0.649 120.438 119.800 -0.019 0.000 2.096 23 Q HA -0.210 4.129 4.340 -0.002 0.000 0.204 23 Q C 2.304 178.263 176.000 -0.068 0.000 0.982 23 Q CA 1.549 57.335 55.803 -0.029 0.000 0.850 23 Q CB -0.504 28.224 28.738 -0.017 0.000 0.901 23 Q HN 0.513 nan 8.270 nan 0.000 0.422 24 R N -0.098 120.360 120.500 -0.070 0.000 2.083 24 R HA -0.116 4.223 4.340 -0.002 0.000 0.237 24 R C 2.422 178.506 176.300 -0.359 0.000 1.137 24 R CA 1.475 57.514 56.100 -0.101 0.000 0.951 24 R CB -0.334 29.961 30.300 -0.008 0.000 0.851 24 R HN 0.100 nan 8.270 nan 0.000 0.434 25 V N 1.596 121.294 119.914 -0.360 0.000 2.261 25 V HA -0.245 3.874 4.120 -0.002 0.000 0.246 25 V C 2.345 178.142 176.094 -0.496 0.000 1.047 25 V CA 1.688 63.613 62.300 -0.625 0.000 1.015 25 V CB -0.511 31.223 31.823 -0.149 0.000 0.642 25 V HN 0.325 nan 8.190 nan 0.000 0.446 26 L N -0.654 120.487 121.223 -0.136 0.000 2.187 26 L HA -0.209 4.130 4.340 -0.002 0.000 0.213 26 L C 2.751 179.577 176.870 -0.073 0.000 1.100 26 L CA 1.615 56.477 54.840 0.036 0.000 0.765 26 L CB -0.640 41.452 42.059 0.056 0.000 0.904 26 L HN 0.307 nan 8.230 nan 0.000 0.437 27 R N -0.498 119.896 120.500 -0.177 0.000 2.057 27 R HA -0.107 4.232 4.340 -0.002 0.000 0.224 27 R C 2.365 178.591 176.300 -0.122 0.000 1.136 27 R CA 1.376 57.406 56.100 -0.118 0.000 0.968 27 R CB -0.339 29.915 30.300 -0.077 0.000 0.863 27 R HN 0.539 nan 8.270 nan 0.000 0.433 28 H N -1.339 117.668 119.070 -0.106 0.000 2.524 28 H HA 0.193 4.748 4.556 -0.002 0.000 0.282 28 H C 1.184 176.374 175.328 -0.231 0.000 1.016 28 H CA 0.726 56.694 56.048 -0.133 0.000 1.270 28 H CB -0.366 29.330 29.762 -0.110 0.000 1.394 28 H HN 0.394 nan 8.280 nan 0.000 0.568 29 G N 0.157 108.734 108.800 -0.372 0.000 2.166 29 G HA2 -0.362 3.597 3.960 -0.002 0.000 0.260 29 G HA3 -0.362 3.597 3.960 -0.002 0.000 0.260 29 G C 0.094 174.552 174.900 -0.736 0.000 0.986 29 G CA 0.426 45.090 45.100 -0.726 0.000 0.683 29 G HN 0.630 nan 8.290 nan 0.000 0.527 30 Q N -0.125 119.547 119.800 -0.214 0.000 2.835 30 Q HA 0.436 4.775 4.340 -0.002 0.000 0.235 30 Q C 0.531 176.482 176.000 -0.082 0.000 1.313 30 Q CA -0.588 55.155 55.803 -0.100 0.000 1.053 30 Q CB 0.042 28.742 28.738 -0.063 0.000 1.443 30 Q HN 0.588 nan 8.270 nan 0.000 0.576 31 Y N 0.102 120.460 120.300 0.096 0.000 2.561 31 Y HA 0.019 4.568 4.550 -0.002 0.000 0.291 31 Y C 0.595 176.525 175.900 0.051 0.000 1.141 31 Y CA 0.221 58.359 58.100 0.063 0.000 1.303 31 Y CB 0.657 39.138 38.460 0.035 0.000 1.015 31 Y HN 0.383 nan 8.280 nan 0.000 0.547 32 I N 0.923 121.589 120.570 0.159 0.000 2.418 32 I HA 0.131 4.300 4.170 -0.002 0.000 0.287 32 I C -0.294 175.856 176.117 0.055 0.000 1.008 32 I CA -1.130 60.233 61.300 0.104 0.000 1.104 32 I CB 1.527 39.587 38.000 0.100 0.000 1.264 32 I HN -0.065 nan 8.210 nan 0.000 0.438 33 L N 4.723 125.970 121.223 0.041 0.000 3.678 33 L HA -0.195 4.144 4.340 -0.002 0.000 0.425 33 L C 1.055 177.917 176.870 -0.012 0.000 1.240 33 L CA 0.921 55.768 54.840 0.012 0.000 0.876 33 L CB -2.201 39.862 42.059 0.006 0.000 1.766 33 L HN 0.896 nan 8.230 nan 0.000 0.917 34 G N -0.860 107.936 108.800 -0.007 0.000 2.621 34 G HA2 0.437 4.396 3.960 -0.002 0.000 0.271 34 G HA3 0.437 4.396 3.960 -0.002 0.000 0.271 34 G C -1.095 173.750 174.900 -0.091 0.000 1.236 34 G CA -0.326 44.734 45.100 -0.067 0.000 0.958 34 G HN 0.245 nan 8.290 nan 0.000 0.512 35 P HA -0.140 nan 4.420 nan 0.000 0.216 35 P C 1.435 178.696 177.300 -0.065 0.000 1.154 35 P CA 1.450 64.470 63.100 -0.134 0.000 0.865 35 P CB 0.204 31.781 31.700 -0.204 0.000 0.789 36 E N -1.144 119.035 120.200 -0.034 0.000 2.265 36 E HA -0.101 4.248 4.350 -0.002 0.000 0.196 36 E C 1.869 178.453 176.600 -0.026 0.000 0.996 36 E CA 0.677 57.069 56.400 -0.014 0.000 0.832 36 E CB -0.762 28.947 29.700 0.016 0.000 0.756 36 E HN 0.077 nan 8.360 nan 0.000 0.491 37 V N 0.298 120.199 119.914 -0.021 0.000 2.244 37 V HA -0.253 3.866 4.120 -0.002 0.000 0.244 37 V C 2.136 178.218 176.094 -0.021 0.000 1.042 37 V CA 2.171 64.458 62.300 -0.022 0.000 1.006 37 V CB -0.920 30.897 31.823 -0.010 0.000 0.641 37 V HN 0.297 nan 8.190 nan 0.000 0.446 38 T N -0.452 114.090 114.554 -0.020 0.000 2.759 38 T HA -0.257 4.092 4.350 -0.002 0.000 0.269 38 T C 1.861 176.558 174.700 -0.004 0.000 1.042 38 T CA 1.870 63.964 62.100 -0.010 0.000 1.140 38 T CB -0.256 68.604 68.868 -0.014 0.000 0.864 38 T HN 0.611 nan 8.240 nan 0.000 0.455 39 E N 0.367 120.559 120.200 -0.013 0.000 2.051 39 E HA -0.140 4.209 4.350 -0.002 0.000 0.192 39 E C 2.202 178.799 176.600 -0.005 0.000 0.991 39 E CA 0.942 57.337 56.400 -0.008 0.000 0.799 39 E CB -0.169 29.522 29.700 -0.015 0.000 0.748 39 E HN 0.323 nan 8.360 nan 0.000 0.449 40 L N 1.520 122.727 121.223 -0.026 0.000 2.046 40 L HA -0.162 4.177 4.340 -0.002 0.000 0.208 40 L C 1.985 178.855 176.870 0.001 0.000 1.077 40 L CA 1.831 56.644 54.840 -0.044 0.000 0.747 40 L CB -0.270 41.724 42.059 -0.107 0.000 0.896 40 L HN 0.112 nan 8.230 nan 0.000 0.432 41 E N -0.455 119.751 120.200 0.009 0.000 2.085 41 E HA -0.241 4.108 4.350 -0.002 0.000 0.194 41 E C 1.775 178.429 176.600 0.091 0.000 0.994 41 E CA 1.431 57.855 56.400 0.039 0.000 0.801 41 E CB -0.181 29.528 29.700 0.014 0.000 0.743 41 E HN 0.587 nan 8.360 nan 0.000 0.453 42 D N 0.261 120.703 120.400 0.069 0.000 2.097 42 D HA -0.129 4.510 4.640 -0.002 0.000 0.195 42 D C 1.993 178.363 176.300 0.115 0.000 0.989 42 D CA 0.973 55.022 54.000 0.082 0.000 0.827 42 D CB -0.197 40.633 40.800 0.051 0.000 0.966 42 D HN 0.116 nan 8.370 nan 0.000 0.456 43 R N 0.191 120.753 120.500 0.103 0.000 2.081 43 R HA -0.013 4.326 4.340 -0.002 0.000 0.235 43 R C 2.617 179.056 176.300 0.231 0.000 1.131 43 R CA 0.543 56.722 56.100 0.132 0.000 0.960 43 R CB -0.370 29.974 30.300 0.074 0.000 0.856 43 R HN 0.227 nan 8.270 nan 0.000 0.436 44 L N 0.174 121.549 121.223 0.254 0.000 2.017 44 L HA -0.162 4.177 4.340 -0.002 0.000 0.208 44 L C 2.735 179.977 176.870 0.619 0.000 1.073 44 L CA 1.340 56.464 54.840 0.474 0.000 0.745 44 L CB -0.671 41.679 42.059 0.485 0.000 0.894 44 L HN 0.239 nan 8.230 nan 0.000 0.432 45 A N -0.087 123.033 122.820 0.499 0.000 1.940 45 A HA -0.309 4.010 4.320 -0.002 0.000 0.219 45 A C 1.946 179.690 177.584 0.266 0.000 1.176 45 A CA 2.267 54.560 52.037 0.427 0.000 0.631 45 A CB -0.718 18.446 19.000 0.273 0.000 0.814 45 A HN 0.485 nan 8.150 nan 0.000 0.446 46 D N -1.686 118.852 120.400 0.230 0.000 2.117 46 D HA -0.158 4.481 4.640 -0.002 0.000 0.198 46 D C 1.635 178.040 176.300 0.174 0.000 0.982 46 D CA 1.379 55.475 54.000 0.161 0.000 0.828 46 D CB -0.214 40.672 40.800 0.143 0.000 0.967 46 D HN 0.406 nan 8.370 nan 0.000 0.464 47 F N 0.064 120.079 119.950 0.107 0.000 2.171 47 F HA -0.107 4.419 4.527 -0.002 0.000 0.300 47 F C 1.863 177.649 175.800 -0.023 0.000 1.090 47 F CA 1.018 59.065 58.000 0.077 0.000 1.293 47 F CB -0.105 39.005 39.000 0.183 0.000 1.013 47 F HN -0.094 nan 8.300 nan 0.000 0.486 48 V N -0.070 119.885 119.914 0.067 0.000 2.649 48 V HA 0.143 4.262 4.120 -0.002 0.000 0.248 48 V C 1.937 177.948 176.094 -0.138 0.000 1.054 48 V CA 1.295 63.500 62.300 -0.158 0.000 1.073 48 V CB -0.613 31.072 31.823 -0.230 0.000 0.699 48 V HN 0.668 nan 8.190 nan 0.000 0.463 49 G N -0.088 108.688 108.800 -0.041 0.000 2.141 49 G HA2 -0.144 3.815 3.960 -0.002 0.000 0.242 49 G HA3 -0.144 3.815 3.960 -0.002 0.000 0.242 49 G C 0.236 175.134 174.900 -0.003 0.000 0.982 49 G CA 0.201 45.280 45.100 -0.035 0.000 0.662 49 G HN 1.012 nan 8.290 nan 0.000 0.527 50 A N -0.187 122.663 122.820 0.051 0.000 2.340 50 A HA 0.754 5.073 4.320 -0.002 0.000 0.268 50 A C 1.259 178.874 177.584 0.053 0.000 1.100 50 A CA 0.927 53.022 52.037 0.096 0.000 0.803 50 A CB 0.678 19.823 19.000 0.242 0.000 1.043 50 A HN 0.421 nan 8.150 nan 0.000 0.488 51 K N 0.133 120.500 120.400 -0.055 0.000 2.097 51 K HA -0.059 4.260 4.320 -0.002 0.000 0.205 51 K C -0.747 175.610 176.600 -0.405 0.000 1.050 51 K CA 1.289 57.381 56.287 -0.325 0.000 0.938 51 K CB -0.143 32.009 32.500 -0.580 0.000 0.718 51 K HN 0.702 nan 8.250 nan 0.000 0.442 52 Y N -1.207 119.164 120.300 0.117 0.000 2.462 52 Y HA 0.377 4.926 4.550 -0.001 0.000 0.346 52 Y C -0.701 175.248 175.900 0.083 0.000 0.976 52 Y CA -1.341 56.807 58.100 0.081 0.000 1.044 52 Y CB 1.768 40.253 38.460 0.041 0.000 1.230 52 Y HN -0.085 nan 8.280 nan 0.000 0.455 53 C N 4.785 124.177 119.300 0.153 0.000 2.397 53 C HA 0.787 5.246 4.460 -0.002 0.000 0.325 53 C C -1.147 173.769 174.990 -0.123 0.000 1.201 53 C CA -0.773 58.158 59.018 -0.145 0.000 1.377 53 C CB -1.106 26.567 27.740 -0.111 0.000 2.038 53 C HN 0.716 nan 8.230 nan 0.000 0.457 54 I N 6.183 126.628 120.570 -0.209 0.000 2.359 54 I HA 0.316 4.485 4.170 -0.002 0.000 0.284 54 I C 0.791 176.814 176.117 -0.157 0.000 1.018 54 I CA 0.339 61.561 61.300 -0.131 0.000 1.173 54 I CB 1.554 39.493 38.000 -0.102 0.000 1.326 54 I HN 0.763 nan 8.210 nan 0.000 0.462 55 S N 5.054 120.696 115.700 -0.096 0.000 2.585 55 S HA 0.640 5.109 4.470 -0.002 0.000 0.273 55 S C 0.168 174.746 174.600 -0.037 0.000 1.339 55 S CA -0.629 57.544 58.200 -0.045 0.000 1.028 55 S CB 1.080 64.282 63.200 0.002 0.000 0.906 55 S HN 0.859 nan 8.310 nan 0.000 0.528 56 C N -0.581 118.709 119.300 -0.017 0.000 3.292 56 C HA 0.908 5.367 4.460 -0.002 0.000 0.369 56 C C 1.512 176.505 174.990 0.005 0.000 1.664 56 C CA -0.295 58.710 59.018 -0.021 0.000 1.204 56 C CB 0.858 28.569 27.740 -0.048 0.000 1.978 56 C HN 1.026 nan 8.230 nan 0.000 0.435 57 A N 0.803 123.623 122.820 0.000 0.000 1.970 57 A HA 0.376 4.695 4.320 -0.002 0.000 0.216 57 A C 0.582 178.189 177.584 0.038 0.000 1.170 57 A CA 1.731 53.782 52.037 0.022 0.000 0.645 57 A CB -0.888 18.120 19.000 0.014 0.000 0.816 57 A HN 1.425 nan 8.150 nan 0.000 0.447 58 N N -5.456 113.253 118.700 0.016 0.000 3.356 58 N HA 0.369 5.108 4.740 -0.002 0.000 0.246 58 N C 0.567 176.064 175.510 -0.022 0.000 1.480 58 N CA -0.034 53.029 53.050 0.022 0.000 0.877 58 N CB 0.141 38.667 38.487 0.066 0.000 1.431 58 N HN -0.052 nan 8.380 nan 0.000 0.500 59 G N -1.287 107.499 108.800 -0.023 0.000 2.464 59 G HA2 -0.077 3.882 3.960 -0.002 0.000 0.217 59 G HA3 -0.077 3.882 3.960 -0.002 0.000 0.217 59 G C 0.653 175.550 174.900 -0.006 0.000 1.138 59 G CA 1.339 46.414 45.100 -0.042 0.000 0.793 59 G HN 0.595 nan 8.290 nan 0.000 0.539 60 T N 1.134 115.698 114.554 0.017 0.000 2.732 60 T HA -0.049 4.300 4.350 -0.002 0.000 0.261 60 T C 1.950 176.650 174.700 -0.000 0.000 1.040 60 T CA 1.309 63.420 62.100 0.019 0.000 1.145 60 T CB -0.282 68.606 68.868 0.033 0.000 0.866 60 T HN 0.120 nan 8.240 nan 0.000 0.427 61 D N 1.587 121.985 120.400 -0.003 0.000 2.149 61 D HA -0.092 4.547 4.640 -0.002 0.000 0.194 61 D C 2.295 178.581 176.300 -0.024 0.000 1.001 61 D CA 1.368 55.358 54.000 -0.016 0.000 0.849 61 D CB -0.545 40.244 40.800 -0.019 0.000 0.939 61 D HN 0.397 nan 8.370 nan 0.000 0.449 62 A N 0.332 123.135 122.820 -0.028 0.000 1.865 62 A HA -0.177 4.142 4.320 -0.002 0.000 0.217 62 A C 2.366 179.939 177.584 -0.018 0.000 1.191 62 A CA 1.259 53.276 52.037 -0.034 0.000 0.623 62 A CB -0.928 18.043 19.000 -0.048 0.000 0.826 62 A HN 0.250 nan 8.150 nan 0.000 0.444 63 L N -0.826 120.393 121.223 -0.008 0.000 2.042 63 L HA -0.263 4.076 4.340 -0.002 0.000 0.210 63 L C 2.938 179.803 176.870 -0.008 0.000 1.076 63 L CA 1.931 56.771 54.840 -0.000 0.000 0.749 63 L CB -0.482 41.580 42.059 0.004 0.000 0.893 63 L HN 0.629 nan 8.230 nan 0.000 0.432 64 Q N 0.504 120.295 119.800 -0.014 0.000 2.079 64 Q HA -0.211 4.128 4.340 -0.002 0.000 0.200 64 Q C 2.332 178.320 176.000 -0.020 0.000 0.974 64 Q CA 1.640 57.432 55.803 -0.019 0.000 0.840 64 Q CB -0.053 28.673 28.738 -0.021 0.000 0.898 64 Q HN 0.529 nan 8.270 nan 0.000 0.430 65 I N 0.132 120.687 120.570 -0.024 0.000 2.226 65 I HA -0.254 3.915 4.170 -0.002 0.000 0.245 65 I C 2.252 178.355 176.117 -0.023 0.000 1.100 65 I CA 0.709 61.992 61.300 -0.029 0.000 1.374 65 I CB -0.133 37.844 38.000 -0.038 0.000 1.057 65 I HN 0.084 nan 8.210 nan 0.000 0.413 66 V N 0.369 120.273 119.914 -0.016 0.000 2.343 66 V HA -0.297 3.822 4.120 -0.002 0.000 0.247 66 V C 2.393 178.483 176.094 -0.006 0.000 1.051 66 V CA 1.805 64.100 62.300 -0.008 0.000 1.036 66 V CB -0.740 31.086 31.823 0.006 0.000 0.654 66 V HN 0.476 nan 8.190 nan 0.000 0.451 67 Q N -0.797 118.998 119.800 -0.008 0.000 2.124 67 Q HA -0.182 4.157 4.340 -0.002 0.000 0.202 67 Q C 2.266 178.258 176.000 -0.013 0.000 0.977 67 Q CA 1.656 57.453 55.803 -0.010 0.000 0.850 67 Q CB -0.257 28.472 28.738 -0.013 0.000 0.901 67 Q HN 0.584 nan 8.270 nan 0.000 0.429 68 M N 0.024 119.614 119.600 -0.016 0.000 2.159 68 M HA -0.146 4.333 4.480 -0.002 0.000 0.263 68 M C 2.320 178.611 176.300 -0.015 0.000 1.063 68 M CA 1.425 56.715 55.300 -0.016 0.000 1.110 68 M CB -0.287 32.302 32.600 -0.019 0.000 1.374 68 M HN 0.218 nan 8.290 nan 0.000 0.411 69 A N 0.186 122.996 122.820 -0.016 0.000 2.019 69 A HA -0.069 4.250 4.320 -0.002 0.000 0.219 69 A C 1.967 179.545 177.584 -0.011 0.000 1.164 69 A CA 1.244 53.272 52.037 -0.016 0.000 0.644 69 A CB -0.753 18.234 19.000 -0.021 0.000 0.805 69 A HN 0.497 nan 8.150 nan 0.000 0.449 70 L N -1.400 119.819 121.223 -0.007 0.000 2.592 70 L HA 0.228 4.567 4.340 -0.002 0.000 0.227 70 L C 1.546 178.413 176.870 -0.005 0.000 1.127 70 L CA 0.475 55.313 54.840 -0.003 0.000 0.884 70 L CB -0.081 41.978 42.059 0.001 0.000 1.065 70 L HN 0.539 nan 8.230 nan 0.000 0.457 71 G N 0.465 109.261 108.800 -0.008 0.000 2.147 71 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.244 71 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.244 71 G C 0.221 175.114 174.900 -0.011 0.000 1.005 71 G CA 0.002 45.097 45.100 -0.008 0.000 0.713 71 G HN 0.090 nan 8.290 nan 0.000 0.515 72 V N 0.392 120.298 119.914 -0.013 0.000 2.540 72 V HA 0.536 4.655 4.120 -0.002 0.000 0.297 72 V C 1.201 177.283 176.094 -0.020 0.000 1.024 72 V CA 1.415 63.703 62.300 -0.018 0.000 1.105 72 V CB 0.850 32.660 31.823 -0.021 0.000 0.938 72 V HN 1.204 nan 8.190 nan 0.000 0.482 73 G N 5.871 114.658 108.800 -0.022 0.000 2.634 73 G HA2 0.544 4.503 3.960 -0.002 0.000 0.309 73 G HA3 0.544 4.503 3.960 -0.002 0.000 0.309 73 G C -3.368 171.518 174.900 -0.025 0.000 1.299 73 G CA -1.087 44.000 45.100 -0.022 0.000 0.798 73 G HN 0.448 nan 8.290 nan 0.000 0.490 74 P HA 0.295 nan 4.420 nan 0.000 0.264 74 P C 0.941 178.227 177.300 -0.023 0.000 1.183 74 P CA 2.069 65.155 63.100 -0.023 0.000 0.763 74 P CB 0.947 32.635 31.700 -0.019 0.000 0.807 75 G N 1.654 110.438 108.800 -0.027 0.000 2.217 75 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.246 75 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.246 75 G C -0.050 174.831 174.900 -0.031 0.000 0.990 75 G CA -0.224 44.860 45.100 -0.026 0.000 0.627 75 G HN 0.514 nan 8.290 nan 0.000 0.522 76 D N 1.019 121.398 120.400 -0.034 0.000 2.294 76 D HA 0.588 5.227 4.640 -0.002 0.000 0.250 76 D C 0.358 176.625 176.300 -0.055 0.000 1.058 76 D CA -0.060 53.916 54.000 -0.040 0.000 0.950 76 D CB 1.141 41.920 40.800 -0.034 0.000 1.158 76 D HN 0.515 nan 8.370 nan 0.000 0.453 77 E N -0.094 120.068 120.200 -0.064 0.000 2.212 77 E HA 0.561 4.910 4.350 -0.002 0.000 0.268 77 E C -1.024 175.526 176.600 -0.084 0.000 0.902 77 E CA -0.946 55.403 56.400 -0.085 0.000 0.779 77 E CB 2.474 32.117 29.700 -0.095 0.000 1.172 77 E HN 0.018 nan 8.360 nan 0.000 0.409 78 V N 3.686 123.539 119.914 -0.101 0.000 2.531 78 V HA 0.344 4.463 4.120 -0.002 0.000 0.301 78 V C -0.275 175.753 176.094 -0.112 0.000 1.034 78 V CA -0.676 61.572 62.300 -0.086 0.000 0.865 78 V CB 1.463 33.246 31.823 -0.067 0.000 0.995 78 V HN 0.618 nan 8.190 nan 0.000 0.424 79 I N 4.824 125.341 120.570 -0.087 0.000 2.441 79 I HA 0.490 4.659 4.170 -0.002 0.000 0.287 79 I C 0.595 176.687 176.117 -0.041 0.000 1.049 79 I CA 0.396 61.647 61.300 -0.082 0.000 1.381 79 I CB 1.593 39.552 38.000 -0.067 0.000 1.409 79 I HN 0.838 nan 8.210 nan 0.000 0.523 80 T N 4.784 119.331 114.554 -0.011 0.000 2.883 80 T HA 0.577 4.926 4.350 -0.002 0.000 0.296 80 T C -2.899 171.881 174.700 0.134 0.000 1.117 80 T CA -2.139 59.995 62.100 0.057 0.000 1.006 80 T CB 2.242 71.158 68.868 0.079 0.000 1.191 80 T HN 0.211 nan 8.240 nan 0.000 0.508 81 P HA 0.229 nan 4.420 nan 0.000 0.272 81 P C 1.014 178.398 177.300 0.139 0.000 1.230 81 P CA -0.036 63.134 63.100 0.117 0.000 0.788 81 P CB 0.448 32.199 31.700 0.085 0.000 0.949 82 G N 1.144 109.995 108.800 0.084 0.000 2.394 82 G HA2 -0.167 3.792 3.960 -0.002 0.000 0.215 82 G HA3 -0.167 3.792 3.960 -0.002 0.000 0.215 82 G C 0.126 174.984 174.900 -0.069 0.000 1.165 82 G CA 0.151 45.160 45.100 -0.152 0.000 0.784 82 G HN 0.497 nan 8.290 nan 0.000 0.535 83 F N 2.203 122.112 119.950 -0.068 0.000 2.406 83 F HA 0.589 5.116 4.527 -0.001 0.000 0.358 83 F C 0.187 175.980 175.800 -0.012 0.000 1.161 83 F CA -0.139 57.856 58.000 -0.009 0.000 1.185 83 F CB 0.724 39.768 39.000 0.074 0.000 1.421 83 F HN 0.028 nan 8.300 nan 0.000 0.576 84 T N 3.725 117.990 114.554 -0.482 0.000 2.663 84 T HA 0.165 4.514 4.350 -0.002 0.000 0.305 84 T C -1.739 172.377 174.700 -0.973 0.000 1.660 84 T CA -0.553 61.213 62.100 -0.556 0.000 0.976 84 T CB 0.115 68.851 68.868 -0.220 0.000 1.705 84 T HN 0.224 nan 8.240 nan 0.000 0.494 85 Y N 1.440 121.072 120.300 -1.113 0.000 2.457 85 Y HA 0.370 4.919 4.550 -0.002 0.000 0.341 85 Y C 1.530 177.161 175.900 -0.448 0.000 1.240 85 Y CA 0.304 57.858 58.100 -0.910 0.000 1.437 85 Y CB 0.762 38.947 38.460 -0.458 0.000 1.328 85 Y HN 0.371 nan 8.280 nan 0.000 0.588 86 V N 5.285 124.600 119.914 -0.999 0.000 2.568 86 V HA -0.296 3.823 4.120 -0.002 0.000 0.253 86 V C 2.015 177.841 176.094 -0.448 0.000 1.072 86 V CA 2.260 64.163 62.300 -0.661 0.000 1.084 86 V CB -1.109 30.332 31.823 -0.637 0.000 0.676 86 V HN 1.010 nan 8.190 nan 0.000 0.469 87 A N -0.285 122.260 122.820 -0.458 0.000 1.958 87 A HA -0.285 4.034 4.320 -0.002 0.000 0.221 87 A C 2.350 179.884 177.584 -0.083 0.000 1.178 87 A CA 2.849 54.797 52.037 -0.149 0.000 0.642 87 A CB -1.148 17.888 19.000 0.060 0.000 0.816 87 A HN 0.623 nan 8.150 nan 0.000 0.453 88 T N 0.122 114.632 114.554 -0.073 0.000 2.652 88 T HA -0.036 4.313 4.350 -0.002 0.000 0.267 88 T C 2.088 176.773 174.700 -0.025 0.000 1.039 88 T CA 1.829 63.910 62.100 -0.031 0.000 1.153 88 T CB -0.509 68.348 68.868 -0.018 0.000 0.863 88 T HN 0.635 nan 8.240 nan 0.000 0.428 89 A N 0.825 123.634 122.820 -0.019 0.000 2.030 89 A HA 0.118 4.437 4.320 -0.002 0.000 0.215 89 A C 2.217 179.782 177.584 -0.031 0.000 1.164 89 A CA 1.080 53.122 52.037 0.009 0.000 0.697 89 A CB -0.452 18.632 19.000 0.139 0.000 0.827 89 A HN 0.573 nan 8.150 nan 0.000 0.457 90 E N 0.355 120.516 120.200 -0.064 0.000 2.077 90 E HA -0.195 4.154 4.350 -0.002 0.000 0.193 90 E C 2.050 178.619 176.600 -0.052 0.000 0.989 90 E CA 1.899 58.257 56.400 -0.070 0.000 0.800 90 E CB -0.132 29.501 29.700 -0.110 0.000 0.746 90 E HN 0.714 nan 8.360 nan 0.000 0.452 91 T N -1.783 112.743 114.554 -0.047 0.000 2.904 91 T HA -0.064 4.285 4.350 -0.002 0.000 0.267 91 T C 1.996 176.675 174.700 -0.034 0.000 1.059 91 T CA 1.042 63.121 62.100 -0.035 0.000 1.137 91 T CB -0.422 68.430 68.868 -0.027 0.000 0.879 91 T HN 0.012 nan 8.240 nan 0.000 0.467 92 V N 2.408 122.299 119.914 -0.039 0.000 2.255 92 V HA -0.114 4.005 4.120 -0.002 0.000 0.247 92 V C 3.287 179.353 176.094 -0.046 0.000 1.051 92 V CA 1.838 64.111 62.300 -0.046 0.000 1.018 92 V CB -1.487 30.298 31.823 -0.063 0.000 0.641 92 V HN 0.687 nan 8.190 nan 0.000 0.445 93 A N -0.232 122.560 122.820 -0.046 0.000 1.930 93 A HA -0.172 4.147 4.320 -0.002 0.000 0.217 93 A C 2.157 179.721 177.584 -0.034 0.000 1.175 93 A CA 1.930 53.942 52.037 -0.041 0.000 0.627 93 A CB -0.590 18.388 19.000 -0.036 0.000 0.815 93 A HN 0.469 nan 8.150 nan 0.000 0.443 94 L N -0.209 120.995 121.223 -0.032 0.000 2.079 94 L HA -0.096 4.243 4.340 -0.002 0.000 0.210 94 L C 1.933 178.788 176.870 -0.025 0.000 1.081 94 L CA 1.736 56.559 54.840 -0.027 0.000 0.752 94 L CB -0.381 41.662 42.059 -0.027 0.000 0.896 94 L HN 0.391 nan 8.230 nan 0.000 0.433 95 L N -0.736 120.471 121.223 -0.027 0.000 2.599 95 L HA 0.193 4.532 4.340 -0.002 0.000 0.230 95 L C 1.635 178.490 176.870 -0.025 0.000 1.141 95 L CA 0.600 55.425 54.840 -0.025 0.000 0.877 95 L CB -0.693 41.351 42.059 -0.025 0.000 1.009 95 L HN 0.596 nan 8.230 nan 0.000 0.447 96 G N -0.369 108.415 108.800 -0.028 0.000 2.175 96 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.244 96 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.244 96 G C 0.378 175.258 174.900 -0.034 0.000 0.982 96 G CA 0.028 45.111 45.100 -0.028 0.000 0.641 96 G HN 0.492 nan 8.290 nan 0.000 0.527 97 A N -0.513 122.284 122.820 -0.039 0.000 2.246 97 A HA 0.825 5.144 4.320 -0.002 0.000 0.291 97 A C 0.343 177.888 177.584 -0.064 0.000 1.103 97 A CA 0.465 52.472 52.037 -0.049 0.000 0.844 97 A CB 0.805 19.776 19.000 -0.049 0.000 1.136 97 A HN 0.847 nan 8.150 nan 0.000 0.500 98 K N 0.970 121.321 120.400 -0.081 0.000 2.339 98 K HA 0.475 4.794 4.320 -0.002 0.000 0.264 98 K C -2.864 173.635 176.600 -0.167 0.000 0.986 98 K CA -2.525 53.696 56.287 -0.110 0.000 0.866 98 K CB 1.204 33.646 32.500 -0.097 0.000 1.103 98 K HN 0.315 nan 8.250 nan 0.000 0.441 99 P HA 0.037 nan 4.420 nan 0.000 0.271 99 P C -0.800 176.158 177.300 -0.571 0.000 1.220 99 P CA -0.315 62.559 63.100 -0.377 0.000 0.768 99 P CB 0.925 32.376 31.700 -0.414 0.000 0.848 100 V N 5.662 125.290 119.914 -0.476 0.000 2.378 100 V HA 0.255 4.374 4.120 -0.002 0.000 0.288 100 V C -0.372 175.517 176.094 -0.341 0.000 1.016 100 V CA -0.534 61.530 62.300 -0.394 0.000 0.840 100 V CB 0.506 32.210 31.823 -0.198 0.000 0.994 100 V HN 0.350 nan 8.190 nan 0.000 0.431 101 Y N 3.502 123.786 120.300 -0.027 0.000 2.310 101 Y HA 0.664 5.213 4.550 -0.002 0.000 0.326 101 Y C 0.247 176.137 175.900 -0.017 0.000 1.151 101 Y CA -0.845 57.243 58.100 -0.019 0.000 1.195 101 Y CB 1.529 39.983 38.460 -0.011 0.000 1.210 101 Y HN 0.333 nan 8.280 nan 0.000 0.483 102 V N 2.699 122.708 119.914 0.158 0.000 2.735 102 V HA 0.242 4.361 4.120 -0.002 0.000 0.310 102 V C -0.291 175.850 176.094 0.079 0.000 1.061 102 V CA -1.065 61.282 62.300 0.079 0.000 0.913 102 V CB 2.079 33.920 31.823 0.031 0.000 1.005 102 V HN 0.696 nan 8.190 nan 0.000 0.428 103 D N 1.687 122.117 120.400 0.050 0.000 2.371 103 D HA 0.395 5.034 4.640 -0.002 0.000 0.242 103 D C -0.072 176.247 176.300 0.031 0.000 1.218 103 D CA 0.007 54.031 54.000 0.040 0.000 0.945 103 D CB 1.094 41.905 40.800 0.017 0.000 1.137 103 D HN 0.528 nan 8.370 nan 0.000 0.464 104 I N -1.855 118.732 120.570 0.029 0.000 2.947 104 I HA 0.392 4.561 4.170 -0.002 0.000 0.314 104 I C 0.268 176.367 176.117 -0.030 0.000 1.028 104 I CA -0.963 60.351 61.300 0.023 0.000 1.077 104 I CB 1.217 39.265 38.000 0.081 0.000 1.274 104 I HN 0.073 nan 8.210 nan 0.000 0.485 105 D N 3.784 124.158 120.400 -0.043 0.000 2.389 105 D HA 0.149 4.788 4.640 -0.002 0.000 0.247 105 D C -1.692 174.499 176.300 -0.182 0.000 1.128 105 D CA -1.698 52.249 54.000 -0.089 0.000 0.884 105 D CB 1.711 42.474 40.800 -0.061 0.000 1.194 105 D HN 0.377 nan 8.370 nan 0.000 0.441 106 P HA -0.064 nan 4.420 nan 0.000 0.223 106 P C 0.983 177.981 177.300 -0.503 0.000 1.151 106 P CA 0.908 63.832 63.100 -0.294 0.000 0.787 106 P CB 0.550 32.134 31.700 -0.194 0.000 0.788 107 R N -0.535 119.720 120.500 -0.407 0.000 2.123 107 R HA 0.051 4.390 4.340 -0.002 0.000 0.209 107 R C 2.404 178.510 176.300 -0.324 0.000 1.078 107 R CA 1.725 57.605 56.100 -0.366 0.000 1.028 107 R CB -0.818 29.322 30.300 -0.267 0.000 0.939 107 R HN 0.248 nan 8.270 nan 0.000 0.463 108 T N -3.045 111.422 114.554 -0.146 0.000 3.054 108 T HA -0.033 4.316 4.350 -0.002 0.000 0.259 108 T C 0.285 175.055 174.700 0.118 0.000 1.092 108 T CA 0.347 62.475 62.100 0.046 0.000 1.121 108 T CB -0.077 68.853 68.868 0.104 0.000 0.912 108 T HN 0.341 nan 8.240 nan 0.000 0.489 109 Y N 0.385 120.738 120.300 0.088 0.000 4.841 109 Y HA -0.184 4.365 4.550 -0.002 0.000 0.242 109 Y C 0.209 176.150 175.900 0.069 0.000 1.002 109 Y CA 0.151 58.299 58.100 0.079 0.000 2.011 109 Y CB -2.784 35.778 38.460 0.170 0.000 1.554 109 Y HN 0.344 nan 8.280 nan 0.000 0.618 110 N N 0.634 119.402 118.700 0.114 0.000 2.443 110 N HA 0.425 5.164 4.740 -0.002 0.000 0.293 110 N C -0.185 175.334 175.510 0.014 0.000 1.159 110 N CA -0.927 52.156 53.050 0.055 0.000 0.904 110 N CB 1.295 39.790 38.487 0.012 0.000 1.214 110 N HN 0.244 nan 8.380 nan 0.000 0.513 111 L N 1.208 122.422 121.223 -0.015 0.000 2.700 111 L HA -0.101 4.239 4.340 -0.002 0.000 0.276 111 L C 0.179 177.018 176.870 -0.051 0.000 1.200 111 L CA 0.346 55.168 54.840 -0.030 0.000 0.951 111 L CB 0.090 42.111 42.059 -0.064 0.000 1.226 111 L HN 0.424 nan 8.230 nan 0.000 0.489 112 D N 7.737 128.120 120.400 -0.028 0.000 2.346 112 D HA 0.106 4.745 4.640 -0.002 0.000 0.260 112 D C -1.603 174.675 176.300 -0.036 0.000 1.252 112 D CA -1.974 52.007 54.000 -0.032 0.000 0.895 112 D CB 1.493 42.279 40.800 -0.024 0.000 1.097 112 D HN 0.342 nan 8.370 nan 0.000 0.489 113 P HA -0.147 nan 4.420 nan 0.000 0.218 113 P C 0.895 178.185 177.300 -0.016 0.000 1.148 113 P CA 1.167 64.244 63.100 -0.040 0.000 0.822 113 P CB 0.195 31.874 31.700 -0.034 0.000 0.784 114 Q N -1.159 118.634 119.800 -0.012 0.000 2.488 114 Q HA 0.038 4.377 4.340 -0.002 0.000 0.211 114 Q C 1.520 177.518 176.000 -0.004 0.000 0.967 114 Q CA 0.638 56.439 55.803 -0.004 0.000 0.926 114 Q CB -0.258 28.477 28.738 -0.005 0.000 0.992 114 Q HN 0.356 nan 8.270 nan 0.000 0.506 115 L N -0.547 120.671 121.223 -0.008 0.000 2.664 115 L HA 0.064 4.403 4.340 -0.002 0.000 0.233 115 L C 1.631 178.495 176.870 -0.009 0.000 1.113 115 L CA -0.132 54.704 54.840 -0.006 0.000 0.896 115 L CB 0.120 42.177 42.059 -0.004 0.000 1.163 115 L HN 0.203 nan 8.230 nan 0.000 0.497 116 L N 0.581 121.795 121.223 -0.014 0.000 2.027 116 L HA -0.138 4.201 4.340 -0.002 0.000 0.206 116 L C 2.293 179.144 176.870 -0.032 0.000 1.074 116 L CA 1.948 56.774 54.840 -0.024 0.000 0.745 116 L CB -0.351 41.691 42.059 -0.029 0.000 0.898 116 L HN 0.212 nan 8.230 nan 0.000 0.433 117 E N -0.562 119.634 120.200 -0.008 0.000 2.110 117 E HA -0.223 4.126 4.350 -0.002 0.000 0.193 117 E C 2.075 178.655 176.600 -0.033 0.000 0.988 117 E CA 1.065 57.463 56.400 -0.003 0.000 0.804 117 E CB -0.183 29.561 29.700 0.073 0.000 0.745 117 E HN 0.640 nan 8.360 nan 0.000 0.458 118 A N 0.623 123.433 122.820 -0.017 0.000 2.019 118 A HA -0.070 4.249 4.320 -0.002 0.000 0.219 118 A C 2.209 179.768 177.584 -0.042 0.000 1.164 118 A CA 1.537 53.562 52.037 -0.019 0.000 0.644 118 A CB -0.417 18.578 19.000 -0.007 0.000 0.805 118 A HN 0.370 nan 8.150 nan 0.000 0.449 119 A N -0.726 122.060 122.820 -0.056 0.000 2.132 119 A HA 0.355 4.674 4.320 -0.002 0.000 0.213 119 A C 0.873 178.389 177.584 -0.114 0.000 1.154 119 A CA -0.131 51.864 52.037 -0.070 0.000 0.753 119 A CB -0.289 18.677 19.000 -0.056 0.000 0.826 119 A HN 0.439 nan 8.150 nan 0.000 0.469 120 I N 1.846 122.314 120.570 -0.170 0.000 2.556 120 I HA 0.187 4.356 4.170 -0.002 0.000 0.284 120 I C 0.880 176.856 176.117 -0.235 0.000 1.114 120 I CA 0.278 61.410 61.300 -0.281 0.000 1.418 120 I CB 1.075 38.733 38.000 -0.570 0.000 1.394 120 I HN 0.368 nan 8.210 nan 0.000 0.552 121 T N 2.432 116.870 114.554 -0.194 0.000 2.864 121 T HA 0.441 4.790 4.350 -0.002 0.000 0.289 121 T C -2.274 172.365 174.700 -0.103 0.000 1.082 121 T CA -1.721 60.306 62.100 -0.120 0.000 1.009 121 T CB 1.695 70.515 68.868 -0.079 0.000 1.234 121 T HN 0.210 nan 8.240 nan 0.000 0.526 122 P HA 0.117 nan 4.420 nan 0.000 0.228 122 P C 1.094 178.379 177.300 -0.025 0.000 1.151 122 P CA 0.574 63.665 63.100 -0.015 0.000 0.770 122 P CB 0.062 31.764 31.700 0.004 0.000 0.786 123 R N -1.534 118.941 120.500 -0.043 0.000 2.297 123 R HA 0.104 4.443 4.340 -0.002 0.000 0.197 123 R C 0.268 176.536 176.300 -0.053 0.000 0.943 123 R CA 0.346 56.421 56.100 -0.042 0.000 1.038 123 R CB -0.390 29.883 30.300 -0.045 0.000 0.957 123 R HN 0.127 nan 8.270 nan 0.000 0.484 124 T N 1.369 115.879 114.554 -0.074 0.000 2.784 124 T HA 0.038 4.387 4.350 -0.002 0.000 0.291 124 T C 0.816 175.485 174.700 -0.052 0.000 0.942 124 T CA 0.369 62.420 62.100 -0.082 0.000 1.161 124 T CB 1.283 70.073 68.868 -0.130 0.000 0.885 124 T HN -0.016 nan 8.240 nan 0.000 0.534 125 K N 1.739 122.115 120.400 -0.041 0.000 2.335 125 K HA 0.517 4.836 4.320 -0.002 0.000 0.195 125 K C 0.397 176.990 176.600 -0.012 0.000 1.058 125 K CA 0.104 56.379 56.287 -0.021 0.000 0.988 125 K CB 0.667 33.155 32.500 -0.020 0.000 0.880 125 K HN 0.735 nan 8.250 nan 0.000 0.513 126 A N -0.023 122.785 122.820 -0.020 0.000 2.606 126 A HA 0.640 4.959 4.320 -0.002 0.000 0.293 126 A C -1.560 176.016 177.584 -0.014 0.000 1.082 126 A CA -0.741 51.293 52.037 -0.005 0.000 0.685 126 A CB 0.997 19.998 19.000 0.002 0.000 1.284 126 A HN 0.077 nan 8.150 nan 0.000 0.408 127 I N 1.037 121.611 120.570 0.006 0.000 2.465 127 I HA 0.440 4.609 4.170 -0.002 0.000 0.291 127 I C -0.886 175.248 176.117 0.030 0.000 1.014 127 I CA -0.272 61.030 61.300 0.002 0.000 1.093 127 I CB 1.869 39.869 38.000 0.001 0.000 1.267 127 I HN 0.484 nan 8.210 nan 0.000 0.431 128 I N 7.784 128.367 120.570 0.021 0.000 2.621 128 I HA 0.302 4.471 4.170 -0.002 0.000 0.276 128 I C -2.471 173.669 176.117 0.039 0.000 1.118 128 I CA -1.728 59.600 61.300 0.047 0.000 1.159 128 I CB 0.685 38.705 38.000 0.034 0.000 1.357 128 I HN 0.202 nan 8.210 nan 0.000 0.513 129 P HA 0.196 nan 4.420 nan 0.000 0.275 129 P C -0.420 176.914 177.300 0.056 0.000 1.228 129 P CA -0.210 62.869 63.100 -0.036 0.000 0.786 129 P CB 1.244 32.778 31.700 -0.277 0.000 0.927 130 V N 1.924 121.854 119.914 0.027 0.000 2.483 130 V HA 0.242 4.362 4.120 -0.002 0.000 0.295 130 V C 0.457 176.586 176.094 0.058 0.000 1.035 130 V CA -0.284 62.050 62.300 0.057 0.000 0.896 130 V CB 1.626 33.463 31.823 0.024 0.000 0.986 130 V HN 0.415 nan 8.190 nan 0.000 0.447 131 S N 4.971 120.732 115.700 0.101 0.000 3.729 131 S HA 0.323 4.792 4.470 -0.002 0.000 0.235 131 S C -0.185 174.443 174.600 0.047 0.000 1.367 131 S CA -0.312 57.947 58.200 0.098 0.000 0.907 131 S CB -0.386 62.903 63.200 0.148 0.000 1.471 131 S HN 0.501 nan 8.310 nan 0.000 0.476 132 L N 3.009 124.223 121.223 -0.015 0.000 2.453 132 L HA 0.205 4.544 4.340 -0.002 0.000 0.272 132 L C 0.468 177.278 176.870 -0.099 0.000 1.182 132 L CA 0.813 55.554 54.840 -0.164 0.000 0.858 132 L CB -0.653 41.195 42.059 -0.352 0.000 1.120 132 L HN 0.769 nan 8.230 nan 0.000 0.474 133 Y N 2.493 122.830 120.300 0.062 0.000 4.881 133 Y HA -0.285 4.264 4.550 -0.002 0.000 0.241 133 Y C 1.498 177.403 175.900 0.010 0.000 0.985 133 Y CA 0.395 58.507 58.100 0.020 0.000 1.976 133 Y CB -1.808 36.653 38.460 0.003 0.000 1.528 133 Y HN 0.928 nan 8.280 nan 0.000 0.581 134 G N 0.400 109.286 108.800 0.144 0.000 2.163 134 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.213 134 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.213 134 G C -0.287 174.630 174.900 0.028 0.000 0.991 134 G CA 0.166 45.324 45.100 0.096 0.000 0.653 134 G HN 0.567 nan 8.290 nan 0.000 0.518 135 Q N 0.191 120.010 119.800 0.032 0.000 2.322 135 Q HA 0.583 4.922 4.340 -0.002 0.000 0.265 135 Q C 0.463 176.503 176.000 0.066 0.000 0.985 135 Q CA -0.736 55.076 55.803 0.014 0.000 0.849 135 Q CB 1.067 29.798 28.738 -0.013 0.000 1.274 135 Q HN 0.339 nan 8.270 nan 0.000 0.449 136 C N 3.197 122.555 119.300 0.097 0.000 2.657 136 C HA 0.431 4.890 4.460 -0.002 0.000 0.420 136 C C 1.041 176.084 174.990 0.088 0.000 1.323 136 C CA -0.374 58.730 59.018 0.142 0.000 1.894 136 C CB -0.651 27.191 27.740 0.169 0.000 2.681 136 C HN 0.900 nan 8.230 nan 0.000 0.613 137 A N 2.247 125.084 122.820 0.028 0.000 2.366 137 A HA 0.241 4.560 4.320 -0.002 0.000 0.250 137 A C 0.563 177.919 177.584 -0.380 0.000 1.099 137 A CA -0.045 51.853 52.037 -0.231 0.000 0.794 137 A CB 0.120 18.825 19.000 -0.492 0.000 1.056 137 A HN 0.857 nan 8.150 nan 0.000 0.499 138 D N 0.284 120.488 120.400 -0.327 0.000 2.508 138 D HA 0.208 4.847 4.640 -0.002 0.000 0.224 138 D C 0.338 176.428 176.300 -0.350 0.000 1.171 138 D CA 0.053 53.945 54.000 -0.179 0.000 1.006 138 D CB -0.738 40.059 40.800 -0.006 0.000 1.073 138 D HN 0.376 nan 8.370 nan 0.000 0.513 139 F N 0.798 120.417 119.950 -0.551 0.000 2.186 139 F HA -0.122 4.404 4.527 -0.002 0.000 0.299 139 F C 2.058 177.824 175.800 -0.058 0.000 1.090 139 F CA 0.683 58.490 58.000 -0.323 0.000 1.307 139 F CB 0.157 38.896 39.000 -0.436 0.000 1.019 139 F HN 0.222 nan 8.300 nan 0.000 0.489 140 D N 0.271 120.832 120.400 0.269 0.000 2.104 140 D HA -0.198 4.441 4.640 -0.002 0.000 0.194 140 D C 2.356 178.736 176.300 0.133 0.000 0.994 140 D CA 1.573 55.718 54.000 0.241 0.000 0.830 140 D CB -0.680 40.289 40.800 0.281 0.000 0.959 140 D HN 0.252 nan 8.370 nan 0.000 0.452 141 A N 0.536 123.417 122.820 0.101 0.000 1.898 141 A HA -0.121 4.198 4.320 -0.002 0.000 0.216 141 A C 2.415 180.013 177.584 0.023 0.000 1.181 141 A CA 0.918 52.986 52.037 0.052 0.000 0.620 141 A CB -0.709 18.312 19.000 0.035 0.000 0.819 141 A HN 0.186 nan 8.150 nan 0.000 0.442 142 I N 0.161 120.716 120.570 -0.026 0.000 2.179 142 I HA -0.268 3.901 4.170 -0.002 0.000 0.242 142 I C 2.095 178.233 176.117 0.035 0.000 1.088 142 I CA 1.271 62.544 61.300 -0.045 0.000 1.357 142 I CB -0.463 37.418 38.000 -0.198 0.000 1.051 142 I HN 0.280 nan 8.210 nan 0.000 0.409 143 N N 1.140 119.889 118.700 0.082 0.000 2.149 143 N HA -0.158 4.581 4.740 -0.002 0.000 0.188 143 N C 1.867 177.428 175.510 0.086 0.000 1.019 143 N CA 1.607 54.722 53.050 0.108 0.000 0.857 143 N CB -0.462 38.105 38.487 0.134 0.000 0.997 143 N HN 0.388 nan 8.380 nan 0.000 0.426 144 A N 1.137 124.002 122.820 0.075 0.000 1.877 144 A HA -0.082 4.237 4.320 -0.002 0.000 0.216 144 A C 2.345 179.968 177.584 0.065 0.000 1.186 144 A CA 0.994 53.068 52.037 0.061 0.000 0.620 144 A CB -0.697 18.334 19.000 0.053 0.000 0.822 144 A HN 0.208 nan 8.150 nan 0.000 0.443 145 I N -0.117 120.500 120.570 0.079 0.000 2.142 145 I HA -0.296 3.873 4.170 -0.002 0.000 0.240 145 I C 2.981 179.218 176.117 0.201 0.000 1.078 145 I CA 1.223 62.599 61.300 0.127 0.000 1.343 145 I CB -0.405 37.660 38.000 0.107 0.000 1.046 145 I HN 0.338 nan 8.210 nan 0.000 0.405 146 A N 0.675 123.588 122.820 0.154 0.000 1.986 146 A HA -0.263 4.056 4.320 -0.002 0.000 0.220 146 A C 2.474 180.158 177.584 0.168 0.000 1.171 146 A CA 2.363 54.504 52.037 0.174 0.000 0.640 146 A CB -0.944 18.122 19.000 0.110 0.000 0.811 146 A HN 0.569 nan 8.150 nan 0.000 0.451 147 S N -0.143 115.618 115.700 0.101 0.000 2.423 147 S HA -0.185 4.284 4.470 -0.002 0.000 0.231 147 S C 1.865 176.463 174.600 -0.004 0.000 1.014 147 S CA 1.464 59.695 58.200 0.053 0.000 0.965 147 S CB -0.344 62.878 63.200 0.037 0.000 0.785 147 S HN 0.664 nan 8.310 nan 0.000 0.495 148 K N 0.344 120.706 120.400 -0.063 0.000 2.103 148 K HA -0.130 4.189 4.320 -0.002 0.000 0.207 148 K C 1.021 177.381 176.600 -0.399 0.000 1.048 148 K CA 1.595 57.700 56.287 -0.304 0.000 0.930 148 K CB -0.256 31.927 32.500 -0.529 0.000 0.716 148 K HN 0.621 nan 8.250 nan 0.000 0.444 149 Y N -1.070 119.236 120.300 0.010 0.000 2.444 149 Y HA 0.292 4.841 4.550 -0.002 0.000 0.249 149 Y C 1.109 177.014 175.900 0.009 0.000 1.134 149 Y CA 0.021 58.125 58.100 0.007 0.000 1.261 149 Y CB 1.089 39.551 38.460 0.005 0.000 1.143 149 Y HN 0.224 nan 8.280 nan 0.000 0.523 150 G N 1.637 110.514 108.800 0.128 0.000 2.221 150 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.265 150 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.265 150 G C -0.143 174.813 174.900 0.093 0.000 1.041 150 G CA 0.080 45.233 45.100 0.088 0.000 0.807 150 G HN 0.358 nan 8.290 nan 0.000 0.502 151 I N 2.048 122.686 120.570 0.113 0.000 2.342 151 I HA 0.296 4.465 4.170 -0.002 0.000 0.291 151 I C -1.362 174.794 176.117 0.066 0.000 1.010 151 I CA -2.361 58.985 61.300 0.075 0.000 1.308 151 I CB 1.283 39.317 38.000 0.057 0.000 1.400 151 I HN -0.051 nan 8.210 nan 0.000 0.488 152 P HA 0.121 nan 4.420 nan 0.000 0.272 152 P C -0.781 176.557 177.300 0.062 0.000 1.223 152 P CA -0.155 62.977 63.100 0.055 0.000 0.784 152 P CB 1.109 32.834 31.700 0.042 0.000 0.923 153 V N 4.146 124.110 119.914 0.083 0.000 2.409 153 V HA 0.335 4.454 4.120 -0.002 0.000 0.291 153 V C 0.392 176.558 176.094 0.120 0.000 1.020 153 V CA -0.526 61.844 62.300 0.117 0.000 0.848 153 V CB 1.262 33.191 31.823 0.177 0.000 0.990 153 V HN 0.355 nan 8.190 nan 0.000 0.430 154 I N 3.908 124.548 120.570 0.116 0.000 2.328 154 I HA 0.357 4.526 4.170 -0.002 0.000 0.287 154 I C 0.460 176.670 176.117 0.156 0.000 1.012 154 I CA -0.252 61.109 61.300 0.102 0.000 1.195 154 I CB 1.291 39.332 38.000 0.069 0.000 1.350 154 I HN 0.651 nan 8.210 nan 0.000 0.464 155 E N 5.746 126.025 120.200 0.132 0.000 2.217 155 E HA -0.032 4.317 4.350 -0.002 0.000 0.279 155 E C -0.549 176.132 176.600 0.135 0.000 1.068 155 E CA -0.491 56.020 56.400 0.185 0.000 0.882 155 E CB 0.639 30.268 29.700 -0.118 0.000 1.039 155 E HN 0.427 nan 8.360 nan 0.000 0.418 156 D N 4.127 124.617 120.400 0.149 0.000 2.435 156 D HA 0.108 4.747 4.640 -0.002 0.000 0.230 156 D C -0.242 176.123 176.300 0.107 0.000 1.215 156 D CA -0.047 54.014 54.000 0.102 0.000 0.947 156 D CB 0.559 41.404 40.800 0.075 0.000 1.048 156 D HN 0.457 nan 8.370 nan 0.000 0.512 157 A N 3.364 126.247 122.820 0.104 0.000 2.577 157 A HA 0.460 4.779 4.320 -0.002 0.000 0.280 157 A C 1.886 179.541 177.584 0.117 0.000 1.331 157 A CA 0.365 52.471 52.037 0.116 0.000 0.935 157 A CB -0.120 18.952 19.000 0.120 0.000 1.082 157 A HN 0.551 nan 8.150 nan 0.000 0.525 158 A N 0.083 122.948 122.820 0.075 0.000 1.958 158 A HA -0.254 4.065 4.320 -0.002 0.000 0.221 158 A C 1.865 179.494 177.584 0.076 0.000 1.178 158 A CA 1.988 54.050 52.037 0.041 0.000 0.642 158 A CB -0.277 18.733 19.000 0.016 0.000 0.816 158 A HN 0.620 nan 8.150 nan 0.000 0.453 159 Q N -1.059 118.800 119.800 0.098 0.000 2.219 159 Q HA 0.122 4.461 4.340 -0.002 0.000 0.209 159 Q C 0.957 177.062 176.000 0.175 0.000 0.854 159 Q CA 0.517 56.397 55.803 0.128 0.000 0.960 159 Q CB 0.478 29.277 28.738 0.101 0.000 1.116 159 Q HN 0.729 nan 8.270 nan 0.000 0.500 160 S N -1.180 114.633 115.700 0.187 0.000 2.819 160 S HA 0.197 4.666 4.470 -0.002 0.000 0.249 160 S C -0.079 174.658 174.600 0.229 0.000 1.030 160 S CA -0.656 57.654 58.200 0.182 0.000 1.052 160 S CB -0.105 63.168 63.200 0.121 0.000 1.017 160 S HN 0.227 nan 8.310 nan 0.000 0.576 161 F N 3.380 123.441 119.950 0.186 0.000 2.612 161 F HA 0.421 4.947 4.527 -0.002 0.000 0.389 161 F C 1.542 177.632 175.800 0.482 0.000 1.055 161 F CA 1.751 59.901 58.000 0.251 0.000 1.232 161 F CB 0.021 39.143 39.000 0.202 0.000 1.044 161 F HN 0.471 nan 8.300 nan 0.000 0.560 162 G N 3.259 111.989 108.800 -0.118 0.000 2.241 162 G HA2 -0.174 3.785 3.960 -0.002 0.000 0.244 162 G HA3 -0.174 3.785 3.960 -0.002 0.000 0.244 162 G C 0.372 175.285 174.900 0.021 0.000 0.998 162 G CA -0.021 45.217 45.100 0.229 0.000 0.621 162 G HN 1.279 nan 8.290 nan 0.000 0.519 163 A N -0.010 122.822 122.820 0.021 0.000 2.429 163 A HA 0.686 5.005 4.320 -0.002 0.000 0.242 163 A C 0.690 178.247 177.584 -0.046 0.000 1.088 163 A CA 1.315 53.352 52.037 -0.001 0.000 0.784 163 A CB 0.425 19.446 19.000 0.034 0.000 1.038 163 A HN 1.189 nan 8.150 nan 0.000 0.501 164 S N -0.775 114.911 115.700 -0.023 0.000 2.536 164 S HA 0.572 5.041 4.470 -0.002 0.000 0.298 164 S C -1.353 173.294 174.600 0.079 0.000 1.083 164 S CA -0.211 57.978 58.200 -0.017 0.000 0.995 164 S CB 1.265 64.428 63.200 -0.062 0.000 1.058 164 S HN 0.631 nan 8.310 nan 0.000 0.488 165 Y N 2.312 122.582 120.300 -0.051 0.000 2.327 165 Y HA 0.367 4.916 4.550 -0.001 0.000 0.325 165 Y C -0.057 175.831 175.900 -0.020 0.000 0.999 165 Y CA -0.663 57.430 58.100 -0.012 0.000 1.195 165 Y CB 0.443 38.926 38.460 0.039 0.000 1.132 165 Y HN 0.816 nan 8.280 nan 0.000 0.455 166 K N 4.801 124.946 120.400 -0.424 0.000 3.071 166 K HA -0.263 4.056 4.320 -0.002 0.000 0.262 166 K C 0.970 177.460 176.600 -0.182 0.000 0.977 166 K CA 1.053 57.121 56.287 -0.366 0.000 0.721 166 K CB -1.641 30.535 32.500 -0.540 0.000 1.293 166 K HN 1.330 nan 8.250 nan 0.000 0.475 167 G N -0.559 108.166 108.800 -0.126 0.000 2.234 167 G HA2 -0.358 3.601 3.960 -0.002 0.000 0.260 167 G HA3 -0.358 3.601 3.960 -0.002 0.000 0.260 167 G C 0.113 174.963 174.900 -0.084 0.000 0.987 167 G CA 0.868 45.911 45.100 -0.095 0.000 0.625 167 G HN 0.356 nan 8.290 nan 0.000 0.532 168 K N 0.209 120.575 120.400 -0.056 0.000 2.095 168 K HA 0.615 4.934 4.320 -0.002 0.000 0.252 168 K C 0.355 176.914 176.600 -0.067 0.000 0.977 168 K CA -0.964 55.292 56.287 -0.051 0.000 0.900 168 K CB 0.729 33.227 32.500 -0.004 0.000 1.060 168 K HN 0.007 nan 8.250 nan 0.000 0.449 169 R N 0.768 121.187 120.500 -0.135 0.000 2.404 169 R HA 0.127 4.466 4.340 -0.002 0.000 0.291 169 R C 0.000 176.194 176.300 -0.177 0.000 1.025 169 R CA -0.354 55.629 56.100 -0.194 0.000 0.991 169 R CB 1.562 31.666 30.300 -0.328 0.000 1.053 169 R HN 0.641 nan 8.270 nan 0.000 0.479 170 S N 0.362 115.966 115.700 -0.161 0.000 2.561 170 S HA -0.099 4.370 4.470 -0.002 0.000 0.294 170 S C 0.659 175.114 174.600 -0.241 0.000 1.294 170 S CA 0.493 58.592 58.200 -0.168 0.000 1.055 170 S CB -0.026 63.124 63.200 -0.084 0.000 0.819 170 S HN 0.772 nan 8.310 nan 0.000 0.503 171 C N 2.698 121.863 119.300 -0.225 0.000 5.102 171 C HA -0.111 4.348 4.460 -0.002 0.000 0.236 171 C C 0.866 175.756 174.990 -0.166 0.000 1.316 171 C CA 0.648 59.547 59.018 -0.200 0.000 1.394 171 C CB -2.720 24.772 27.740 -0.413 0.000 1.902 171 C HN 0.947 nan 8.230 nan 0.000 0.644 172 N N -0.016 118.569 118.700 -0.190 0.000 2.433 172 N HA 0.479 5.218 4.740 -0.002 0.000 0.270 172 N C 0.456 175.881 175.510 -0.141 0.000 1.354 172 N CA -0.076 52.901 53.050 -0.121 0.000 0.889 172 N CB 0.095 38.518 38.487 -0.105 0.000 1.285 172 N HN 0.623 nan 8.380 nan 0.000 0.503 173 L N -1.325 119.740 121.223 -0.264 0.000 2.966 173 L HA 0.399 4.738 4.340 -0.002 0.000 0.262 173 L C 0.171 176.848 176.870 -0.323 0.000 1.165 173 L CA -0.102 54.536 54.840 -0.335 0.000 0.978 173 L CB 0.195 41.864 42.059 -0.650 0.000 1.337 173 L HN 0.153 nan 8.230 nan 0.000 0.563 174 S N -3.359 112.196 115.700 -0.242 0.000 2.672 174 S HA 0.277 4.746 4.470 -0.002 0.000 0.271 174 S C 0.608 175.198 174.600 -0.016 0.000 1.171 174 S CA -0.053 58.093 58.200 -0.090 0.000 0.817 174 S CB 1.223 64.367 63.200 -0.094 0.000 1.150 174 S HN -0.057 nan 8.310 nan 0.000 0.478 175 T N 0.842 115.417 114.554 0.036 0.000 2.620 175 T HA -0.028 4.321 4.350 -0.002 0.000 0.267 175 T C 0.737 175.470 174.700 0.054 0.000 1.044 175 T CA 2.108 64.237 62.100 0.049 0.000 1.161 175 T CB -0.489 68.412 68.868 0.056 0.000 0.862 175 T HN 0.791 nan 8.240 nan 0.000 0.438 176 V N -0.844 119.101 119.914 0.051 0.000 3.188 176 V HA 0.808 4.927 4.120 -0.002 0.000 0.305 176 V C -1.068 175.067 176.094 0.067 0.000 1.232 176 V CA -1.079 61.264 62.300 0.072 0.000 1.043 176 V CB 2.133 33.992 31.823 0.061 0.000 1.068 176 V HN 0.524 nan 8.190 nan 0.000 0.439 177 A N 0.637 123.529 122.820 0.120 0.000 2.549 177 A HA 0.850 5.169 4.320 -0.002 0.000 0.297 177 A C -1.210 176.490 177.584 0.194 0.000 1.061 177 A CA -0.418 51.697 52.037 0.131 0.000 0.690 177 A CB 1.761 20.827 19.000 0.110 0.000 1.287 177 A HN 0.907 nan 8.150 nan 0.000 0.402 178 C N 0.429 119.818 119.300 0.148 0.000 2.563 178 C HA 0.959 5.418 4.460 -0.002 0.000 0.314 178 C C 0.515 175.568 174.990 0.105 0.000 1.199 178 C CA -0.412 58.670 59.018 0.107 0.000 1.564 178 C CB 1.314 29.080 27.740 0.044 0.000 2.173 178 C HN 1.016 nan 8.230 nan 0.000 0.485 179 T N 0.430 115.007 114.554 0.038 0.000 2.838 179 T HA 0.734 5.083 4.350 -0.002 0.000 0.292 179 T C -1.129 173.380 174.700 -0.318 0.000 1.113 179 T CA -0.184 61.880 62.100 -0.060 0.000 1.008 179 T CB 1.799 70.694 68.868 0.046 0.000 1.259 179 T HN 0.803 nan 8.240 nan 0.000 0.520 180 S N 0.724 116.215 115.700 -0.347 0.000 2.521 180 S HA 0.646 5.115 4.470 -0.002 0.000 0.295 180 S C -1.013 173.350 174.600 -0.395 0.000 1.098 180 S CA -0.620 57.387 58.200 -0.322 0.000 0.999 180 S CB 0.428 63.587 63.200 -0.069 0.000 1.034 180 S HN 0.514 nan 8.310 nan 0.000 0.483 181 F N 3.676 123.637 119.950 0.018 0.000 2.837 181 F HA 0.392 4.918 4.527 -0.002 0.000 0.298 181 F C 0.303 176.135 175.800 0.052 0.000 1.161 181 F CA -1.438 56.548 58.000 -0.023 0.000 1.353 181 F CB -0.503 38.427 39.000 -0.116 0.000 0.951 181 F HN 0.585 nan 8.300 nan 0.000 0.508 182 F N 3.606 123.606 119.950 0.084 0.000 2.642 182 F HA 0.035 4.561 4.527 -0.002 0.000 0.371 182 F C -1.292 174.571 175.800 0.105 0.000 1.120 182 F CA -1.639 56.407 58.000 0.077 0.000 1.331 182 F CB 0.699 39.719 39.000 0.035 0.000 1.044 182 F HN -0.080 nan 8.300 nan 0.000 0.594 183 P HA -0.196 nan 4.420 nan 0.000 0.216 183 P C 1.159 178.477 177.300 0.029 0.000 1.150 183 P CA 2.388 65.379 63.100 -0.182 0.000 0.843 183 P CB -0.057 31.455 31.700 -0.314 0.000 0.787 184 S N -2.940 112.848 115.700 0.146 0.000 2.593 184 S HA 0.091 4.560 4.470 -0.002 0.000 0.217 184 S C 0.874 175.639 174.600 0.274 0.000 0.966 184 S CA 0.022 58.379 58.200 0.262 0.000 0.914 184 S CB -0.571 62.844 63.200 0.360 0.000 0.776 184 S HN -0.084 nan 8.310 nan 0.000 0.523 185 K N 2.406 122.971 120.400 0.274 0.000 2.219 185 K HA 0.284 4.603 4.320 -0.002 0.000 0.258 185 K C -1.774 174.965 176.600 0.232 0.000 1.008 185 K CA -2.339 54.092 56.287 0.240 0.000 0.928 185 K CB -0.244 32.392 32.500 0.227 0.000 0.983 185 K HN -0.067 nan 8.250 nan 0.000 0.484 186 P HA -0.179 nan 4.420 nan 0.000 0.216 186 P C 0.128 177.602 177.300 0.290 0.000 1.157 186 P CA 1.055 64.386 63.100 0.387 0.000 0.880 186 P CB 0.195 32.217 31.700 0.536 0.000 0.791 187 L N -0.519 120.701 121.223 -0.006 0.000 2.277 187 L HA 0.652 4.991 4.340 -0.002 0.000 0.284 187 L C 0.039 176.891 176.870 -0.029 0.000 1.028 187 L CA -0.365 54.287 54.840 -0.314 0.000 0.835 187 L CB 0.582 42.149 42.059 -0.820 0.000 1.215 187 L HN -0.118 nan 8.230 nan 0.000 0.425 188 G N 3.389 112.170 108.800 -0.030 0.000 2.519 188 G HA2 0.582 4.541 3.960 -0.002 0.000 0.307 188 G HA3 0.582 4.541 3.960 -0.002 0.000 0.307 188 G C -0.443 174.411 174.900 -0.078 0.000 1.266 188 G CA -0.237 44.888 45.100 0.041 0.000 0.970 188 G HN 0.951 nan 8.290 nan 0.000 0.481 189 C N -0.932 118.341 119.300 -0.046 0.000 2.566 189 C HA 0.647 5.106 4.460 -0.002 0.000 0.401 189 C C 0.615 175.614 174.990 0.015 0.000 2.232 189 C CA -1.041 57.890 59.018 -0.145 0.000 1.808 189 C CB -0.097 27.575 27.740 -0.113 0.000 2.068 189 C HN 0.705 nan 8.230 nan 0.000 0.441 190 Y N 0.901 121.152 120.300 -0.083 0.000 2.774 190 Y HA 0.500 5.049 4.550 -0.002 0.000 0.305 190 Y C 1.160 177.004 175.900 -0.093 0.000 1.067 190 Y CA 0.050 58.095 58.100 -0.091 0.000 1.304 190 Y CB -0.007 38.412 38.460 -0.069 0.000 1.209 190 Y HN 1.091 nan 8.280 nan 0.000 0.543 191 G N -0.793 108.032 108.800 0.041 0.000 2.428 191 G HA2 0.033 3.992 3.960 -0.002 0.000 0.305 191 G HA3 0.033 3.992 3.960 -0.002 0.000 0.305 191 G C -1.952 172.946 174.900 -0.003 0.000 1.260 191 G CA -0.838 44.262 45.100 0.001 0.000 0.853 191 G HN -0.092 nan 8.290 nan 0.000 0.480 192 D N 0.274 120.706 120.400 0.054 0.000 2.255 192 D HA 0.578 5.217 4.640 -0.002 0.000 0.249 192 D C 0.344 176.711 176.300 0.112 0.000 1.078 192 D CA 0.941 55.012 54.000 0.118 0.000 0.896 192 D CB 1.595 42.477 40.800 0.137 0.000 1.194 192 D HN 0.877 nan 8.370 nan 0.000 0.429 193 G N -0.608 108.279 108.800 0.144 0.000 2.547 193 G HA2 0.589 4.548 3.960 -0.002 0.000 0.291 193 G HA3 0.589 4.548 3.960 -0.002 0.000 0.291 193 G C -0.979 173.979 174.900 0.097 0.000 1.471 193 G CA -0.389 44.813 45.100 0.169 0.000 0.798 193 G HN 0.624 nan 8.290 nan 0.000 0.504 194 G N -1.508 107.312 108.800 0.033 0.000 2.606 194 G HA2 1.050 5.009 3.960 -0.002 0.000 0.300 194 G HA3 1.050 5.009 3.960 -0.002 0.000 0.300 194 G C -1.107 173.662 174.900 -0.218 0.000 1.360 194 G CA 0.292 45.205 45.100 -0.312 0.000 0.783 194 G HN 2.085 nan 8.290 nan 0.000 0.484 195 A N -1.020 121.606 122.820 -0.323 0.000 2.612 195 A HA 0.809 5.128 4.320 -0.002 0.000 0.293 195 A C -1.643 175.783 177.584 -0.263 0.000 1.075 195 A CA -0.527 51.359 52.037 -0.251 0.000 0.680 195 A CB 1.109 19.975 19.000 -0.224 0.000 1.279 195 A HN 0.910 nan 8.150 nan 0.000 0.411 196 I N 0.259 120.604 120.570 -0.375 0.000 2.608 196 I HA 0.634 4.803 4.170 -0.002 0.000 0.295 196 I C -1.436 174.428 176.117 -0.422 0.000 1.049 196 I CA -0.373 60.797 61.300 -0.217 0.000 1.063 196 I CB 2.037 39.971 38.000 -0.110 0.000 1.248 196 I HN 0.553 nan 8.210 nan 0.000 0.424 197 F N 2.616 122.618 119.950 0.086 0.000 2.551 197 F HA 0.742 5.269 4.527 -0.001 0.000 0.316 197 F C 0.206 176.066 175.800 0.100 0.000 1.089 197 F CA -0.625 57.446 58.000 0.118 0.000 0.915 197 F CB 2.370 41.453 39.000 0.137 0.000 1.186 197 F HN 0.277 nan 8.300 nan 0.000 0.456 198 T N 0.636 115.379 114.554 0.316 0.000 2.830 198 T HA 0.273 4.622 4.350 -0.002 0.000 0.322 198 T C -0.511 174.372 174.700 0.306 0.000 1.501 198 T CA -0.650 61.596 62.100 0.244 0.000 1.036 198 T CB 1.238 70.206 68.868 0.166 0.000 1.379 198 T HN 0.586 nan 8.240 nan 0.000 0.493 199 N N 1.303 120.136 118.700 0.222 0.000 2.205 199 N HA 0.103 4.842 4.740 -0.002 0.000 0.201 199 N C -0.455 175.213 175.510 0.264 0.000 1.128 199 N CA -0.075 53.096 53.050 0.201 0.000 0.867 199 N CB 0.475 39.017 38.487 0.093 0.000 0.996 199 N HN 0.603 nan 8.380 nan 0.000 0.503 200 D N 1.635 122.171 120.400 0.227 0.000 2.336 200 D HA 0.027 4.666 4.640 -0.002 0.000 0.249 200 D C 0.311 176.676 176.300 0.107 0.000 1.213 200 D CA -0.156 53.930 54.000 0.143 0.000 0.870 200 D CB 1.093 41.939 40.800 0.077 0.000 1.076 200 D HN -0.014 nan 8.370 nan 0.000 0.483 201 D N 3.333 123.815 120.400 0.136 0.000 2.092 201 D HA -0.192 4.447 4.640 -0.002 0.000 0.193 201 D C 1.439 177.674 176.300 -0.107 0.000 0.994 201 D CA 1.237 55.257 54.000 0.033 0.000 0.828 201 D CB 0.290 41.157 40.800 0.112 0.000 0.963 201 D HN 0.500 nan 8.370 nan 0.000 0.450 202 E N 0.073 120.249 120.200 -0.040 0.000 2.051 202 E HA -0.113 4.236 4.350 -0.002 0.000 0.192 202 E C 2.016 178.573 176.600 -0.072 0.000 0.991 202 E CA 0.282 56.653 56.400 -0.049 0.000 0.799 202 E CB -0.246 29.445 29.700 -0.016 0.000 0.748 202 E HN 0.065 nan 8.360 nan 0.000 0.449 203 L N 0.141 121.328 121.223 -0.060 0.000 2.046 203 L HA -0.058 4.281 4.340 -0.002 0.000 0.208 203 L C 2.155 178.956 176.870 -0.115 0.000 1.077 203 L CA 1.938 56.743 54.840 -0.059 0.000 0.747 203 L CB -1.344 40.703 42.059 -0.020 0.000 0.896 203 L HN 0.145 nan 8.230 nan 0.000 0.432 204 A N -1.684 121.008 122.820 -0.214 0.000 1.940 204 A HA -0.236 4.083 4.320 -0.002 0.000 0.219 204 A C 2.348 179.755 177.584 -0.294 0.000 1.176 204 A CA 2.387 54.209 52.037 -0.359 0.000 0.631 204 A CB -0.953 17.476 19.000 -0.952 0.000 0.814 204 A HN 0.447 nan 8.150 nan 0.000 0.446 205 T N -0.038 114.363 114.554 -0.256 0.000 2.737 205 T HA 0.043 4.392 4.350 -0.002 0.000 0.265 205 T C 2.257 176.896 174.700 -0.102 0.000 1.038 205 T CA 1.535 63.538 62.100 -0.161 0.000 1.144 205 T CB -0.417 68.378 68.868 -0.122 0.000 0.866 205 T HN 0.597 nan 8.240 nan 0.000 0.434 206 A N 0.951 123.720 122.820 -0.085 0.000 1.898 206 A HA 0.009 4.328 4.320 -0.002 0.000 0.216 206 A C 2.261 179.812 177.584 -0.056 0.000 1.181 206 A CA 1.144 53.148 52.037 -0.056 0.000 0.620 206 A CB -0.746 18.229 19.000 -0.042 0.000 0.819 206 A HN 0.512 nan 8.150 nan 0.000 0.442 207 I N -1.039 119.489 120.570 -0.070 0.000 2.179 207 I HA -0.252 3.917 4.170 -0.002 0.000 0.242 207 I C 2.686 178.764 176.117 -0.066 0.000 1.088 207 I CA 1.728 62.989 61.300 -0.064 0.000 1.357 207 I CB -0.292 37.668 38.000 -0.068 0.000 1.051 207 I HN 0.352 nan 8.210 nan 0.000 0.409 208 R N 0.801 121.253 120.500 -0.079 0.000 2.091 208 R HA -0.233 4.106 4.340 -0.002 0.000 0.238 208 R C 2.316 178.588 176.300 -0.047 0.000 1.136 208 R CA 1.726 57.787 56.100 -0.066 0.000 0.959 208 R CB -0.138 30.117 30.300 -0.075 0.000 0.856 208 R HN 0.418 nan 8.270 nan 0.000 0.437 209 Q N 0.031 119.805 119.800 -0.044 0.000 2.020 209 Q HA -0.175 4.164 4.340 -0.002 0.000 0.202 209 Q C 2.224 178.216 176.000 -0.014 0.000 0.982 209 Q CA 1.982 57.770 55.803 -0.025 0.000 0.838 209 Q CB -0.147 28.577 28.738 -0.023 0.000 0.899 209 Q HN 0.416 nan 8.270 nan 0.000 0.423 210 I N 0.516 121.071 120.570 -0.025 0.000 2.286 210 I HA -0.252 3.917 4.170 -0.002 0.000 0.248 210 I C 2.205 178.292 176.117 -0.049 0.000 1.115 210 I CA 0.943 62.228 61.300 -0.026 0.000 1.392 210 I CB -0.271 37.710 38.000 -0.030 0.000 1.065 210 I HN 0.158 nan 8.210 nan 0.000 0.418 211 A N 0.201 122.986 122.820 -0.057 0.000 2.168 211 A HA -0.018 4.301 4.320 -0.002 0.000 0.215 211 A C 1.088 178.614 177.584 -0.097 0.000 1.152 211 A CA 0.894 52.884 52.037 -0.078 0.000 0.716 211 A CB -0.140 18.822 19.000 -0.063 0.000 0.794 211 A HN 0.239 nan 8.150 nan 0.000 0.465 212 R N -0.155 120.312 120.500 -0.056 0.000 2.748 212 R HA 0.216 4.555 4.340 -0.002 0.000 0.283 212 R C -0.772 175.593 176.300 0.107 0.000 1.507 212 R CA -0.584 55.516 56.100 -0.001 0.000 1.666 212 R CB -0.644 29.673 30.300 0.028 0.000 1.237 212 R HN 0.527 nan 8.270 nan 0.000 0.633 213 H N 0.303 119.415 119.070 0.070 0.000 2.822 213 H HA -0.220 4.336 4.556 -0.000 0.000 0.295 213 H C 0.924 176.366 175.328 0.191 0.000 1.151 213 H CA 1.350 57.473 56.048 0.126 0.000 1.151 213 H CB -1.026 28.855 29.762 0.198 0.000 1.343 213 H HN 0.878 nan 8.280 nan 0.000 0.382 214 G N 0.603 109.496 108.800 0.155 0.000 2.198 214 G HA2 -0.348 3.611 3.960 -0.002 0.000 0.260 214 G HA3 -0.348 3.611 3.960 -0.002 0.000 0.260 214 G C 0.052 174.991 174.900 0.065 0.000 1.025 214 G CA 0.789 45.946 45.100 0.096 0.000 0.769 214 G HN 0.676 nan 8.290 nan 0.000 0.507 215 Q N 0.184 120.001 119.800 0.029 0.000 2.279 215 Q HA 0.445 4.784 4.340 -0.002 0.000 0.256 215 Q C 1.291 177.248 176.000 -0.071 0.000 0.937 215 Q CA 0.002 55.728 55.803 -0.129 0.000 0.933 215 Q CB 0.632 29.271 28.738 -0.164 0.000 1.189 215 Q HN 0.400 nan 8.270 nan 0.000 0.417 216 D N 3.873 124.241 120.400 -0.054 0.000 2.355 216 D HA 0.012 4.651 4.640 -0.002 0.000 0.206 216 D C -0.097 176.202 176.300 -0.002 0.000 1.010 216 D CA 0.366 54.364 54.000 -0.002 0.000 0.875 216 D CB 0.435 41.264 40.800 0.049 0.000 0.966 216 D HN 0.590 nan 8.370 nan 0.000 0.512 217 R N -2.046 118.449 120.500 -0.008 0.000 2.716 217 R HA 0.474 4.813 4.340 -0.002 0.000 0.271 217 R C -0.884 175.356 176.300 -0.100 0.000 1.028 217 R CA -1.018 55.056 56.100 -0.043 0.000 0.883 217 R CB 0.952 31.240 30.300 -0.020 0.000 1.250 217 R HN -0.155 nan 8.270 nan 0.000 0.465 218 R N 1.318 121.709 120.500 -0.182 0.000 2.486 218 R HA -0.087 4.252 4.340 -0.002 0.000 0.304 218 R C -0.528 175.585 176.300 -0.312 0.000 0.913 218 R CA 1.565 57.427 56.100 -0.397 0.000 1.124 218 R CB -1.731 28.206 30.300 -0.603 0.000 0.891 218 R HN 0.765 nan 8.270 nan 0.000 0.410 219 Y N -1.413 118.869 120.300 -0.031 0.000 4.936 219 Y HA -0.256 4.298 4.550 0.007 0.000 0.266 219 Y C 0.380 176.306 175.900 0.044 0.000 0.909 219 Y CA 1.512 59.628 58.100 0.026 0.000 1.828 219 Y CB -2.368 36.121 38.460 0.049 0.000 1.283 219 Y HN 0.882 nan 8.280 nan 0.000 0.511 220 H N 1.395 120.380 119.070 -0.142 0.000 2.589 220 H HA 0.441 4.993 4.556 -0.007 0.000 0.335 220 H C -0.729 174.417 175.328 -0.303 0.000 1.019 220 H CA -0.545 55.440 56.048 -0.105 0.000 1.213 220 H CB 0.818 30.562 29.762 -0.030 0.000 1.472 220 H HN 0.259 nan 8.280 nan 0.000 0.508 221 H N 7.459 126.344 119.070 -0.308 0.000 2.762 221 H HA 0.116 4.669 4.556 -0.006 0.000 0.310 221 H C 1.207 176.359 175.328 -0.293 0.000 1.004 221 H CA -0.282 55.645 56.048 -0.202 0.000 1.267 221 H CB 1.648 31.362 29.762 -0.080 0.000 1.437 221 H HN 0.675 nan 8.280 nan 0.000 0.498 222 I N 0.214 120.688 120.570 -0.161 0.000 3.427 222 I HA 0.168 4.337 4.170 -0.002 0.000 0.288 222 I C 0.420 176.512 176.117 -0.041 0.000 1.249 222 I CA 0.139 61.361 61.300 -0.131 0.000 1.421 222 I CB 0.247 38.201 38.000 -0.077 0.000 1.086 222 I HN 0.184 nan 8.210 nan 0.000 0.448 223 R N 0.060 120.555 120.500 -0.008 0.000 2.774 223 R HA 0.647 4.986 4.340 -0.002 0.000 0.272 223 R C -1.162 175.151 176.300 0.022 0.000 1.000 223 R CA -0.962 55.140 56.100 0.003 0.000 0.906 223 R CB 1.347 31.647 30.300 -0.001 0.000 1.227 223 R HN -0.171 nan 8.270 nan 0.000 0.468 224 V N 1.813 121.735 119.914 0.012 0.000 2.540 224 V HA 0.307 4.426 4.120 -0.002 0.000 0.297 224 V C 0.769 176.873 176.094 0.017 0.000 1.024 224 V CA 1.272 63.581 62.300 0.015 0.000 1.105 224 V CB 0.458 32.282 31.823 0.002 0.000 0.938 224 V HN 0.924 nan 8.190 nan 0.000 0.482 225 G N 3.646 112.466 108.800 0.033 0.000 3.262 225 G HA2 0.856 4.815 3.960 -0.002 0.000 0.229 225 G HA3 0.856 4.815 3.960 -0.002 0.000 0.229 225 G C -0.751 174.131 174.900 -0.030 0.000 1.280 225 G CA 0.038 45.143 45.100 0.008 0.000 0.951 225 G HN 1.167 nan 8.290 nan 0.000 0.589 226 V N -2.840 116.999 119.914 -0.125 0.000 3.206 226 V HA 0.708 4.827 4.120 -0.002 0.000 0.305 226 V C -1.295 174.513 176.094 -0.476 0.000 1.257 226 V CA -1.321 60.860 62.300 -0.198 0.000 1.057 226 V CB 1.918 33.674 31.823 -0.112 0.000 1.075 226 V HN 0.629 nan 8.190 nan 0.000 0.443 227 N N 1.673 120.107 118.700 -0.444 0.000 2.558 227 N HA 0.458 5.197 4.740 -0.002 0.000 0.233 227 N C -0.816 174.596 175.510 -0.162 0.000 1.038 227 N CA 0.394 53.201 53.050 -0.404 0.000 0.934 227 N CB 0.936 39.324 38.487 -0.166 0.000 1.175 227 N HN 0.899 nan 8.380 nan 0.000 0.512 228 S N 3.926 119.544 115.700 -0.136 0.000 2.389 228 S HA 0.463 4.932 4.470 -0.002 0.000 0.201 228 S C -0.835 173.739 174.600 -0.042 0.000 1.422 228 S CA -0.723 57.437 58.200 -0.068 0.000 1.216 228 S CB -0.012 63.148 63.200 -0.065 0.000 1.130 228 S HN 0.535 nan 8.310 nan 0.000 0.465 229 R N 1.545 122.036 120.500 -0.016 0.000 2.803 229 R HA 0.561 4.900 4.340 -0.002 0.000 0.276 229 R C -1.227 175.085 176.300 0.020 0.000 0.978 229 R CA -1.049 55.052 56.100 0.002 0.000 0.939 229 R CB 1.489 31.798 30.300 0.015 0.000 1.179 229 R HN 0.409 nan 8.270 nan 0.000 0.472 230 L N 2.221 123.459 121.223 0.025 0.000 2.281 230 L HA 0.220 4.559 4.340 -0.002 0.000 0.285 230 L C -0.703 176.189 176.870 0.035 0.000 1.074 230 L CA -0.166 54.697 54.840 0.039 0.000 0.817 230 L CB 0.665 42.752 42.059 0.046 0.000 1.168 230 L HN 0.436 nan 8.230 nan 0.000 0.434 231 D N 3.334 123.759 120.400 0.042 0.000 2.488 231 D HA -0.007 4.632 4.640 -0.002 0.000 0.238 231 D C 1.260 177.592 176.300 0.054 0.000 1.138 231 D CA 0.339 54.373 54.000 0.057 0.000 0.873 231 D CB 1.129 41.963 40.800 0.057 0.000 1.183 231 D HN 0.689 nan 8.370 nan 0.000 0.458 232 T N 1.866 116.469 114.554 0.082 0.000 2.721 232 T HA -0.223 4.126 4.350 -0.002 0.000 0.268 232 T C 1.924 176.664 174.700 0.068 0.000 1.038 232 T CA 0.687 62.836 62.100 0.081 0.000 1.145 232 T CB -0.131 68.817 68.868 0.132 0.000 0.858 232 T HN 0.248 nan 8.240 nan 0.000 0.459 233 L N 0.942 122.217 121.223 0.087 0.000 2.012 233 L HA -0.126 4.213 4.340 -0.002 0.000 0.210 233 L C 2.559 179.432 176.870 0.004 0.000 1.073 233 L CA 1.739 56.613 54.840 0.057 0.000 0.748 233 L CB -0.542 41.560 42.059 0.071 0.000 0.891 233 L HN 0.126 nan 8.230 nan 0.000 0.431 234 Q N -0.777 119.021 119.800 -0.003 0.000 2.123 234 Q HA -0.056 4.283 4.340 -0.002 0.000 0.199 234 Q C 2.346 178.279 176.000 -0.112 0.000 0.966 234 Q CA 1.495 57.268 55.803 -0.050 0.000 0.845 234 Q CB -0.678 28.048 28.738 -0.020 0.000 0.907 234 Q HN 0.630 nan 8.270 nan 0.000 0.439 235 A N 1.300 124.069 122.820 -0.084 0.000 1.908 235 A HA -0.140 4.179 4.320 -0.002 0.000 0.218 235 A C 2.352 179.866 177.584 -0.117 0.000 1.181 235 A CA 2.111 54.077 52.037 -0.118 0.000 0.627 235 A CB -0.778 18.183 19.000 -0.066 0.000 0.818 235 A HN 0.364 nan 8.150 nan 0.000 0.445 236 A N -0.218 122.561 122.820 -0.068 0.000 1.908 236 A HA -0.124 4.195 4.320 -0.002 0.000 0.218 236 A C 2.115 179.635 177.584 -0.108 0.000 1.181 236 A CA 1.666 53.667 52.037 -0.060 0.000 0.627 236 A CB -0.606 18.383 19.000 -0.018 0.000 0.818 236 A HN 0.522 nan 8.150 nan 0.000 0.445 237 I N -0.741 119.739 120.570 -0.150 0.000 2.439 237 I HA -0.187 3.982 4.170 -0.002 0.000 0.251 237 I C 2.209 178.147 176.117 -0.298 0.000 1.139 237 I CA 0.780 61.933 61.300 -0.244 0.000 1.438 237 I CB -0.187 37.609 38.000 -0.339 0.000 1.085 237 I HN 0.269 nan 8.210 nan 0.000 0.427 238 L N 0.020 121.065 121.223 -0.296 0.000 2.156 238 L HA -0.172 4.167 4.340 -0.002 0.000 0.208 238 L C 2.442 179.148 176.870 -0.272 0.000 1.095 238 L CA 0.900 55.527 54.840 -0.355 0.000 0.770 238 L CB -0.338 41.429 42.059 -0.487 0.000 0.914 238 L HN 0.246 nan 8.230 nan 0.000 0.439 239 L N 0.251 121.357 121.223 -0.196 0.000 1.990 239 L HA -0.190 4.149 4.340 -0.002 0.000 0.213 239 L C -0.146 176.663 176.870 -0.102 0.000 1.072 239 L CA 1.756 56.516 54.840 -0.133 0.000 0.755 239 L CB -1.801 40.206 42.059 -0.087 0.000 0.889 239 L HN 0.265 nan 8.230 nan 0.000 0.432 240 P HA -0.123 nan 4.420 nan 0.000 0.222 240 P C 1.172 178.441 177.300 -0.052 0.000 1.153 240 P CA 1.287 64.353 63.100 -0.057 0.000 0.798 240 P CB 0.062 31.730 31.700 -0.053 0.000 0.796 241 K N -0.404 119.932 120.400 -0.107 0.000 2.057 241 K HA -0.099 4.220 4.320 -0.002 0.000 0.206 241 K C 2.126 178.686 176.600 -0.065 0.000 1.050 241 K CA 0.828 57.060 56.287 -0.091 0.000 0.935 241 K CB -0.773 31.615 32.500 -0.187 0.000 0.715 241 K HN 0.025 nan 8.250 nan 0.000 0.439 242 L N 1.935 123.071 121.223 -0.144 0.000 2.083 242 L HA -0.172 4.167 4.340 -0.002 0.000 0.209 242 L C 2.148 179.034 176.870 0.027 0.000 1.083 242 L CA 1.786 56.554 54.840 -0.120 0.000 0.752 242 L CB -0.421 41.523 42.059 -0.191 0.000 0.899 242 L HN 0.199 nan 8.230 nan 0.000 0.433 243 E N -0.040 120.172 120.200 0.019 0.000 2.118 243 E HA -0.234 4.115 4.350 -0.002 0.000 0.195 243 E C 1.796 178.455 176.600 0.097 0.000 0.992 243 E CA 1.880 58.314 56.400 0.056 0.000 0.804 243 E CB -0.243 29.475 29.700 0.030 0.000 0.741 243 E HN 0.763 nan 8.360 nan 0.000 0.458 244 I N -2.289 118.350 120.570 0.115 0.000 3.914 244 I HA 0.194 4.363 4.170 -0.002 0.000 0.333 244 I C 1.275 177.517 176.117 0.208 0.000 1.449 244 I CA -0.455 60.931 61.300 0.144 0.000 1.135 244 I CB 0.102 38.186 38.000 0.141 0.000 1.073 244 I HN -0.064 nan 8.210 nan 0.000 0.401 245 F N 2.598 122.572 119.950 0.039 0.000 2.113 245 F HA -0.055 4.472 4.527 -0.001 0.000 0.297 245 F C 2.397 178.258 175.800 0.103 0.000 1.103 245 F CA 1.671 59.700 58.000 0.049 0.000 1.248 245 F CB -0.081 38.901 39.000 -0.030 0.000 0.999 245 F HN 0.107 nan 8.300 nan 0.000 0.475 246 E N 0.299 120.546 120.200 0.078 0.000 2.110 246 E HA -0.231 4.118 4.350 -0.002 0.000 0.193 246 E C 2.175 178.747 176.600 -0.047 0.000 0.988 246 E CA 1.379 57.779 56.400 -0.001 0.000 0.804 246 E CB -0.373 29.405 29.700 0.129 0.000 0.745 246 E HN 0.599 nan 8.360 nan 0.000 0.458 247 E N 0.646 120.851 120.200 0.009 0.000 2.058 247 E HA -0.207 4.142 4.350 -0.002 0.000 0.194 247 E C 2.000 178.570 176.600 -0.050 0.000 0.997 247 E CA 1.064 57.463 56.400 -0.001 0.000 0.801 247 E CB -0.019 29.709 29.700 0.047 0.000 0.746 247 E HN 0.327 nan 8.360 nan 0.000 0.450 248 E N 0.165 120.333 120.200 -0.053 0.000 2.150 248 E HA -0.141 4.208 4.350 -0.002 0.000 0.193 248 E C 2.132 178.643 176.600 -0.149 0.000 0.985 248 E CA 0.494 56.831 56.400 -0.105 0.000 0.814 248 E CB 0.003 29.718 29.700 0.025 0.000 0.752 248 E HN 0.301 nan 8.360 nan 0.000 0.466 249 I N 1.201 121.628 120.570 -0.238 0.000 2.142 249 I HA -0.269 3.900 4.170 -0.002 0.000 0.240 249 I C 2.621 178.675 176.117 -0.104 0.000 1.078 249 I CA 0.993 62.164 61.300 -0.215 0.000 1.343 249 I CB -0.379 37.428 38.000 -0.322 0.000 1.046 249 I HN 0.063 nan 8.210 nan 0.000 0.405 250 A N 0.862 123.625 122.820 -0.096 0.000 1.892 250 A HA -0.220 4.099 4.320 -0.002 0.000 0.218 250 A C 2.196 179.738 177.584 -0.070 0.000 1.188 250 A CA 1.621 53.620 52.037 -0.063 0.000 0.631 250 A CB -0.822 18.148 19.000 -0.050 0.000 0.822 250 A HN 0.304 nan 8.150 nan 0.000 0.447 251 L N -0.338 120.827 121.223 -0.098 0.000 2.012 251 L HA -0.154 4.185 4.340 -0.002 0.000 0.210 251 L C 2.598 179.389 176.870 -0.131 0.000 1.073 251 L CA 1.958 56.719 54.840 -0.132 0.000 0.748 251 L CB -1.096 40.830 42.059 -0.223 0.000 0.891 251 L HN 0.390 nan 8.230 nan 0.000 0.431 252 R N -1.227 119.210 120.500 -0.106 0.000 2.096 252 R HA -0.176 4.163 4.340 -0.002 0.000 0.235 252 R C 2.168 178.424 176.300 -0.073 0.000 1.127 252 R CA 0.929 56.989 56.100 -0.067 0.000 0.968 252 R CB -0.176 30.143 30.300 0.031 0.000 0.861 252 R HN 0.449 nan 8.270 nan 0.000 0.440 253 Q N 0.846 120.630 119.800 -0.026 0.000 2.050 253 Q HA -0.131 4.208 4.340 -0.002 0.000 0.202 253 Q C 1.903 177.860 176.000 -0.072 0.000 0.980 253 Q CA 1.326 57.124 55.803 -0.008 0.000 0.840 253 Q CB -0.158 28.593 28.738 0.021 0.000 0.898 253 Q HN 0.254 nan 8.270 nan 0.000 0.424 254 K N 0.366 120.718 120.400 -0.080 0.000 2.032 254 K HA -0.073 4.247 4.320 -0.002 0.000 0.209 254 K C 2.268 178.786 176.600 -0.137 0.000 1.048 254 K CA 1.047 57.279 56.287 -0.092 0.000 0.927 254 K CB -0.589 31.860 32.500 -0.084 0.000 0.712 254 K HN 0.086 nan 8.250 nan 0.000 0.441 255 V N 1.670 121.479 119.914 -0.175 0.000 2.343 255 V HA -0.236 3.883 4.120 -0.002 0.000 0.247 255 V C 2.542 178.482 176.094 -0.255 0.000 1.051 255 V CA 1.981 64.137 62.300 -0.241 0.000 1.036 255 V CB -0.819 30.856 31.823 -0.248 0.000 0.654 255 V HN 0.313 nan 8.190 nan 0.000 0.451 256 A N 0.037 122.688 122.820 -0.281 0.000 1.898 256 A HA -0.055 4.264 4.320 -0.002 0.000 0.216 256 A C 2.446 179.967 177.584 -0.106 0.000 1.181 256 A CA 1.876 53.721 52.037 -0.321 0.000 0.620 256 A CB -0.816 17.664 19.000 -0.866 0.000 0.819 256 A HN 0.561 nan 8.150 nan 0.000 0.442 257 A N -0.309 122.457 122.820 -0.090 0.000 1.940 257 A HA -0.218 4.101 4.320 -0.002 0.000 0.219 257 A C 1.923 179.482 177.584 -0.042 0.000 1.176 257 A CA 1.958 53.977 52.037 -0.029 0.000 0.631 257 A CB -0.497 18.485 19.000 -0.030 0.000 0.814 257 A HN 0.631 nan 8.150 nan 0.000 0.446 258 E N -1.782 118.354 120.200 -0.107 0.000 2.107 258 E HA -0.124 4.225 4.350 -0.002 0.000 0.191 258 E C 1.728 178.243 176.600 -0.142 0.000 0.982 258 E CA 1.034 57.348 56.400 -0.143 0.000 0.809 258 E CB -0.249 29.318 29.700 -0.221 0.000 0.756 258 E HN 0.806 nan 8.360 nan 0.000 0.459 259 Y N 1.017 121.173 120.300 -0.240 0.000 2.145 259 Y HA -0.250 4.299 4.550 -0.002 0.000 0.286 259 Y C 2.054 177.899 175.900 -0.092 0.000 1.145 259 Y CA 0.911 58.835 58.100 -0.292 0.000 1.148 259 Y CB 0.143 38.146 38.460 -0.761 0.000 0.981 259 Y HN 0.058 nan 8.280 nan 0.000 0.507 260 D N 0.049 120.551 120.400 0.171 0.000 2.106 260 D HA -0.215 4.424 4.640 -0.002 0.000 0.191 260 D C 2.031 178.398 176.300 0.112 0.000 0.997 260 D CA 1.291 55.400 54.000 0.181 0.000 0.834 260 D CB -0.629 40.264 40.800 0.155 0.000 0.956 260 D HN 0.217 nan 8.370 nan 0.000 0.448 261 L N 0.720 121.980 121.223 0.062 0.000 1.994 261 L HA -0.108 4.231 4.340 -0.002 0.000 0.208 261 L C 2.149 179.040 176.870 0.036 0.000 1.071 261 L CA 1.747 56.609 54.840 0.037 0.000 0.745 261 L CB -0.804 41.261 42.059 0.009 0.000 0.892 261 L HN -0.135 nan 8.230 nan 0.000 0.431 262 S N -0.521 115.193 115.700 0.024 0.000 2.399 262 S HA -0.102 4.367 4.470 -0.002 0.000 0.231 262 S C 1.904 176.538 174.600 0.057 0.000 1.022 262 S CA 1.609 59.822 58.200 0.021 0.000 0.983 262 S CB -0.356 62.834 63.200 -0.016 0.000 0.803 262 S HN 0.453 nan 8.310 nan 0.000 0.480 263 L N 0.779 122.060 121.223 0.097 0.000 2.209 263 L HA 0.093 4.432 4.340 -0.002 0.000 0.207 263 L C 2.484 179.406 176.870 0.088 0.000 1.094 263 L CA 0.801 55.707 54.840 0.110 0.000 0.790 263 L CB -0.330 41.825 42.059 0.161 0.000 0.932 263 L HN 0.201 nan 8.230 nan 0.000 0.447 264 K N 0.346 120.796 120.400 0.084 0.000 2.057 264 K HA -0.194 4.125 4.320 -0.002 0.000 0.206 264 K C 2.045 178.674 176.600 0.049 0.000 1.050 264 K CA 1.256 57.583 56.287 0.067 0.000 0.935 264 K CB 0.030 32.570 32.500 0.067 0.000 0.715 264 K HN 0.309 nan 8.250 nan 0.000 0.439 265 Q N -0.123 119.703 119.800 0.043 0.000 2.297 265 Q HA -0.124 4.215 4.340 -0.002 0.000 0.208 265 Q C 1.383 177.401 176.000 0.030 0.000 0.981 265 Q CA 1.082 56.904 55.803 0.031 0.000 0.876 265 Q CB 0.287 29.039 28.738 0.023 0.000 0.921 265 Q HN 0.161 nan 8.270 nan 0.000 0.446 266 V N -1.366 118.570 119.914 0.038 0.000 3.528 266 V HA 0.156 4.275 4.120 -0.002 0.000 0.294 266 V C 0.804 176.921 176.094 0.038 0.000 1.404 266 V CA 0.740 63.062 62.300 0.036 0.000 1.065 266 V CB 0.926 32.772 31.823 0.039 0.000 0.904 266 V HN 0.461 nan 8.190 nan 0.000 0.435 267 G N 1.380 110.204 108.800 0.041 0.000 2.149 267 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.235 267 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.235 267 G C -0.079 174.848 174.900 0.044 0.000 1.018 267 G CA 0.174 45.297 45.100 0.038 0.000 0.728 267 G HN 0.472 nan 8.290 nan 0.000 0.508 268 I N 1.346 121.950 120.570 0.057 0.000 2.354 268 I HA 0.508 4.677 4.170 -0.002 0.000 0.292 268 I C 1.286 177.448 176.117 0.075 0.000 0.989 268 I CA -0.549 60.789 61.300 0.064 0.000 1.188 268 I CB 1.620 39.664 38.000 0.074 0.000 1.342 268 I HN 0.157 nan 8.210 nan 0.000 0.457 269 G N 4.029 112.868 108.800 0.065 0.000 2.380 269 G HA2 0.330 4.289 3.960 -0.002 0.000 0.242 269 G HA3 0.330 4.289 3.960 -0.002 0.000 0.242 269 G C 0.122 175.074 174.900 0.086 0.000 1.298 269 G CA -0.168 44.974 45.100 0.070 0.000 0.878 269 G HN 0.630 nan 8.290 nan 0.000 0.542 270 T N 0.612 115.228 114.554 0.102 0.000 2.925 270 T HA 0.604 4.954 4.350 -0.002 0.000 0.285 270 T C -2.610 172.128 174.700 0.063 0.000 1.021 270 T CA -1.812 60.349 62.100 0.101 0.000 1.042 270 T CB 1.867 70.842 68.868 0.178 0.000 1.037 270 T HN 0.270 nan 8.240 nan 0.000 0.481 271 P HA 0.133 nan 4.420 nan 0.000 0.260 271 P C -0.882 176.491 177.300 0.123 0.000 1.185 271 P CA -0.229 62.872 63.100 0.001 0.000 0.763 271 P CB -0.140 31.440 31.700 -0.200 0.000 0.776 272 F N 5.440 125.404 119.950 0.023 0.000 2.438 272 F HA 0.291 4.817 4.527 -0.002 0.000 0.356 272 F C -0.283 175.527 175.800 0.015 0.000 1.099 272 F CA -0.422 57.586 58.000 0.013 0.000 1.185 272 F CB 0.268 39.254 39.000 -0.023 0.000 1.115 272 F HN 0.120 nan 8.300 nan 0.000 0.526 273 I N 6.106 126.256 120.570 -0.700 0.000 2.389 273 I HA 0.211 4.380 4.170 -0.002 0.000 0.288 273 I C 0.028 175.584 176.117 -0.936 0.000 0.999 273 I CA -0.903 60.035 61.300 -0.604 0.000 1.129 273 I CB 1.157 38.987 38.000 -0.282 0.000 1.288 273 I HN 0.533 nan 8.210 nan 0.000 0.444 274 E N 4.187 123.976 120.200 -0.685 0.000 2.467 274 E HA -0.004 4.345 4.350 -0.002 0.000 0.264 274 E C 1.372 177.821 176.600 -0.251 0.000 1.020 274 E CA 0.055 56.212 56.400 -0.405 0.000 0.945 274 E CB 1.601 31.253 29.700 -0.081 0.000 0.942 274 E HN 0.525 nan 8.360 nan 0.000 0.449 275 V N 0.448 120.277 119.914 -0.142 0.000 2.469 275 V HA -0.306 3.813 4.120 -0.002 0.000 0.251 275 V C 1.202 177.246 176.094 -0.083 0.000 1.064 275 V CA 2.044 64.291 62.300 -0.089 0.000 1.066 275 V CB -0.821 30.985 31.823 -0.029 0.000 0.667 275 V HN 0.521 nan 8.190 nan 0.000 0.461 276 N N -0.055 118.590 118.700 -0.093 0.000 2.235 276 N HA 0.120 4.859 4.740 -0.002 0.000 0.209 276 N C -0.130 175.307 175.510 -0.123 0.000 1.122 276 N CA -0.182 52.798 53.050 -0.118 0.000 0.845 276 N CB -0.591 37.801 38.487 -0.158 0.000 1.004 276 N HN 0.501 nan 8.380 nan 0.000 0.499 277 N N 0.600 119.249 118.700 -0.085 0.000 2.456 277 N HA 0.430 5.169 4.740 -0.002 0.000 0.296 277 N C -0.890 174.587 175.510 -0.054 0.000 1.102 277 N CA -0.399 52.627 53.050 -0.039 0.000 0.924 277 N CB 1.731 40.209 38.487 -0.015 0.000 1.186 277 N HN 0.083 nan 8.380 nan 0.000 0.492 278 I N 0.555 121.104 120.570 -0.035 0.000 2.382 278 I HA 0.176 4.345 4.170 -0.002 0.000 0.286 278 I C 0.237 176.328 176.117 -0.044 0.000 1.002 278 I CA -0.494 60.785 61.300 -0.035 0.000 1.135 278 I CB 1.517 39.496 38.000 -0.034 0.000 1.288 278 I HN 0.290 nan 8.210 nan 0.000 0.448 279 S N 4.491 120.133 115.700 -0.096 0.000 2.554 279 S HA 0.297 4.766 4.470 -0.002 0.000 0.278 279 S C 0.886 175.451 174.600 -0.059 0.000 1.242 279 S CA -0.752 57.334 58.200 -0.190 0.000 1.051 279 S CB 1.451 64.303 63.200 -0.580 0.000 0.986 279 S HN 0.489 nan 8.310 nan 0.000 0.502 280 V N 2.707 122.631 119.914 0.016 0.000 3.649 280 V HA 0.354 4.473 4.120 -0.002 0.000 0.275 280 V C -0.054 176.196 176.094 0.260 0.000 1.281 280 V CA -0.119 62.269 62.300 0.146 0.000 1.143 280 V CB -2.139 29.795 31.823 0.185 0.000 0.892 280 V HN 0.985 nan 8.190 nan 0.000 0.441 281 Y N 0.303 120.676 120.300 0.122 0.000 3.001 281 Y HA -0.313 4.236 4.550 -0.002 0.000 0.207 281 Y C 1.861 177.842 175.900 0.135 0.000 1.231 281 Y CA 0.315 58.493 58.100 0.130 0.000 1.024 281 Y CB -1.762 36.783 38.460 0.143 0.000 1.267 281 Y HN 0.439 nan 8.280 nan 0.000 0.501 282 A N -0.425 122.540 122.820 0.242 0.000 1.948 282 A HA -0.189 4.130 4.320 -0.002 0.000 0.220 282 A C 1.251 178.942 177.584 0.179 0.000 1.177 282 A CA 1.803 53.968 52.037 0.214 0.000 0.636 282 A CB -0.030 19.086 19.000 0.194 0.000 0.815 282 A HN 0.477 nan 8.150 nan 0.000 0.449 283 Q N -2.508 117.395 119.800 0.172 0.000 2.372 283 Q HA 0.413 4.752 4.340 -0.002 0.000 0.273 283 Q C -1.857 174.181 176.000 0.063 0.000 1.078 283 Q CA -0.552 55.289 55.803 0.064 0.000 0.806 283 Q CB 1.782 30.468 28.738 -0.087 0.000 1.332 283 Q HN 0.421 nan 8.270 nan 0.000 0.435 284 Y N 1.326 121.579 120.300 -0.079 0.000 2.504 284 Y HA 0.288 4.837 4.550 -0.002 0.000 0.339 284 Y C -0.648 175.116 175.900 -0.227 0.000 0.974 284 Y CA -0.011 58.030 58.100 -0.098 0.000 1.232 284 Y CB 0.930 39.232 38.460 -0.263 0.000 1.108 284 Y HN 0.336 nan 8.280 nan 0.000 0.509 285 T N 6.819 121.073 114.554 -0.500 0.000 2.756 285 T HA 0.504 4.853 4.350 -0.002 0.000 0.290 285 T C -0.394 174.131 174.700 -0.292 0.000 0.985 285 T CA -0.581 61.237 62.100 -0.469 0.000 0.955 285 T CB 0.365 68.667 68.868 -0.943 0.000 0.930 285 T HN 0.520 nan 8.240 nan 0.000 0.451 286 V N 2.042 121.872 119.914 -0.141 0.000 3.177 286 V HA 0.739 4.858 4.120 -0.002 0.000 0.319 286 V C -0.351 175.746 176.094 0.005 0.000 1.125 286 V CA -1.443 60.837 62.300 -0.032 0.000 1.029 286 V CB 1.570 33.407 31.823 0.022 0.000 1.119 286 V HN 0.711 nan 8.190 nan 0.000 0.452 287 R N 1.655 122.184 120.500 0.048 0.000 2.514 287 R HA 0.758 5.097 4.340 -0.002 0.000 0.301 287 R C -1.035 175.289 176.300 0.040 0.000 0.962 287 R CA -0.728 55.404 56.100 0.053 0.000 0.882 287 R CB 1.746 32.093 30.300 0.077 0.000 1.143 287 R HN 0.642 nan 8.270 nan 0.000 0.452 288 M N 1.625 121.244 119.600 0.033 0.000 2.457 288 M HA 0.206 4.685 4.480 -0.002 0.000 0.300 288 M C -0.188 176.127 176.300 0.025 0.000 1.141 288 M CA -0.747 54.570 55.300 0.028 0.000 0.901 288 M CB 1.982 34.598 32.600 0.026 0.000 1.687 288 M HN 0.473 nan 8.290 nan 0.000 0.449 289 D N 1.197 121.610 120.400 0.022 0.000 2.162 289 D HA -0.044 4.595 4.640 -0.002 0.000 0.203 289 D C 0.513 176.823 176.300 0.017 0.000 0.967 289 D CA 1.338 55.350 54.000 0.019 0.000 0.840 289 D CB 0.368 41.178 40.800 0.016 0.000 0.972 289 D HN 0.401 nan 8.370 nan 0.000 0.482 290 N N 0.368 119.078 118.700 0.016 0.000 2.904 290 N HA 0.060 4.799 4.740 -0.002 0.000 0.257 290 N C 0.641 176.160 175.510 0.014 0.000 1.363 290 N CA -0.213 52.846 53.050 0.014 0.000 0.856 290 N CB 0.290 38.785 38.487 0.012 0.000 1.166 290 N HN -0.046 nan 8.380 nan 0.000 0.499 291 R N 1.423 121.932 120.500 0.014 0.000 2.083 291 R HA -0.210 4.129 4.340 -0.002 0.000 0.237 291 R C 1.471 177.775 176.300 0.005 0.000 1.137 291 R CA 2.354 58.460 56.100 0.011 0.000 0.951 291 R CB -0.315 29.991 30.300 0.010 0.000 0.851 291 R HN 0.481 nan 8.270 nan 0.000 0.434 292 E N 0.780 120.982 120.200 0.004 0.000 2.097 292 E HA -0.209 4.140 4.350 -0.002 0.000 0.196 292 E C 1.901 178.502 176.600 0.002 0.000 1.000 292 E CA 1.966 58.366 56.400 -0.001 0.000 0.804 292 E CB -0.847 28.853 29.700 0.000 0.000 0.740 292 E HN 0.810 nan 8.360 nan 0.000 0.454 293 S N -0.305 115.399 115.700 0.006 0.000 2.395 293 S HA -0.050 4.419 4.470 -0.002 0.000 0.225 293 S C 2.263 176.870 174.600 0.012 0.000 1.027 293 S CA 1.106 59.311 58.200 0.008 0.000 0.965 293 S CB -0.143 63.063 63.200 0.010 0.000 0.812 293 S HN 0.371 nan 8.310 nan 0.000 0.482 294 V N 2.460 122.382 119.914 0.014 0.000 2.295 294 V HA -0.211 3.908 4.120 -0.002 0.000 0.246 294 V C 2.976 179.083 176.094 0.020 0.000 1.049 294 V CA 2.130 64.441 62.300 0.020 0.000 1.024 294 V CB -0.994 30.843 31.823 0.023 0.000 0.648 294 V HN 0.547 nan 8.190 nan 0.000 0.447 295 Q N -0.316 119.492 119.800 0.013 0.000 2.061 295 Q HA -0.243 4.096 4.340 -0.002 0.000 0.204 295 Q C 2.451 178.457 176.000 0.010 0.000 0.984 295 Q CA 1.944 57.752 55.803 0.008 0.000 0.846 295 Q CB -0.438 28.294 28.738 -0.010 0.000 0.902 295 Q HN 0.688 nan 8.270 nan 0.000 0.421 296 A N 0.589 123.413 122.820 0.007 0.000 1.877 296 A HA -0.228 4.091 4.320 -0.002 0.000 0.216 296 A C 2.216 179.808 177.584 0.014 0.000 1.186 296 A CA 1.894 53.935 52.037 0.008 0.000 0.620 296 A CB -0.883 18.120 19.000 0.006 0.000 0.822 296 A HN 0.360 nan 8.150 nan 0.000 0.443 297 S N -0.876 114.834 115.700 0.016 0.000 2.370 297 S HA -0.140 4.329 4.470 -0.002 0.000 0.226 297 S C 1.874 176.489 174.600 0.025 0.000 1.033 297 S CA 1.693 59.904 58.200 0.020 0.000 1.011 297 S CB -0.419 62.793 63.200 0.020 0.000 0.852 297 S HN 0.298 nan 8.310 nan 0.000 0.457 298 L N 2.000 123.241 121.223 0.031 0.000 2.056 298 L HA 0.075 4.414 4.340 -0.002 0.000 0.207 298 L C 3.018 179.913 176.870 0.042 0.000 1.078 298 L CA 2.256 57.122 54.840 0.042 0.000 0.749 298 L CB -1.204 40.888 42.059 0.055 0.000 0.901 298 L HN 0.450 nan 8.230 nan 0.000 0.433 299 K N -0.237 120.183 120.400 0.033 0.000 2.097 299 K HA -0.038 4.281 4.320 -0.002 0.000 0.206 299 K C 2.236 178.852 176.600 0.026 0.000 1.049 299 K CA 1.514 57.819 56.287 0.030 0.000 0.933 299 K CB -1.491 31.019 32.500 0.017 0.000 0.717 299 K HN 0.431 nan 8.250 nan 0.000 0.442 300 A N 0.819 123.652 122.820 0.022 0.000 1.933 300 A HA 0.300 4.619 4.320 -0.002 0.000 0.218 300 A C 2.586 180.184 177.584 0.022 0.000 1.175 300 A CA 1.773 53.822 52.037 0.020 0.000 0.628 300 A CB -0.574 18.436 19.000 0.016 0.000 0.814 300 A HN 1.003 nan 8.150 nan 0.000 0.444 301 A N -1.591 121.245 122.820 0.027 0.000 2.276 301 A HA 0.424 4.743 4.320 -0.002 0.000 0.212 301 A C 1.645 179.250 177.584 0.034 0.000 1.230 301 A CA 1.064 53.118 52.037 0.029 0.000 0.844 301 A CB -1.149 17.869 19.000 0.030 0.000 0.860 301 A HN 1.890 nan 8.150 nan 0.000 0.486 302 G N -1.683 107.139 108.800 0.037 0.000 2.143 302 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.248 302 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.248 302 G C 0.025 174.962 174.900 0.061 0.000 0.991 302 G CA 0.215 45.341 45.100 0.043 0.000 0.689 302 G HN 0.893 nan 8.290 nan 0.000 0.522 303 V N 2.451 122.406 119.914 0.069 0.000 2.357 303 V HA 0.524 4.643 4.120 -0.002 0.000 0.284 303 V C -1.611 174.555 176.094 0.120 0.000 1.018 303 V CA -1.613 60.747 62.300 0.099 0.000 0.841 303 V CB 1.878 33.757 31.823 0.094 0.000 0.991 303 V HN 0.221 nan 8.190 nan 0.000 0.437 304 P HA 0.405 nan 4.420 nan 0.000 0.279 304 P C -0.372 177.088 177.300 0.267 0.000 1.239 304 P CA 0.027 63.232 63.100 0.175 0.000 0.789 304 P CB 1.382 33.215 31.700 0.222 0.000 0.933 305 T N -0.895 113.694 114.554 0.058 0.000 2.888 305 T HA 0.873 5.222 4.350 -0.002 0.000 0.288 305 T C -0.858 173.608 174.700 -0.389 0.000 1.063 305 T CA -0.967 61.147 62.100 0.024 0.000 1.010 305 T CB 1.723 70.617 68.868 0.044 0.000 1.214 305 T HN 0.541 nan 8.240 nan 0.000 0.533 306 A N 0.305 122.914 122.820 -0.351 0.000 2.572 306 A HA 0.725 5.044 4.320 -0.002 0.000 0.295 306 A C -1.317 176.078 177.584 -0.314 0.000 1.072 306 A CA -0.825 50.928 52.037 -0.474 0.000 0.691 306 A CB 1.828 20.395 19.000 -0.721 0.000 1.291 306 A HN 0.941 nan 8.150 nan 0.000 0.404 307 V N 2.343 121.996 119.914 -0.436 0.000 2.326 307 V HA 0.405 4.524 4.120 -0.002 0.000 0.281 307 V C -1.024 174.753 176.094 -0.528 0.000 1.015 307 V CA -0.222 61.886 62.300 -0.321 0.000 0.823 307 V CB 0.613 32.336 31.823 -0.165 0.000 1.009 307 V HN 0.871 nan 8.190 nan 0.000 0.436 308 H N 4.755 123.639 119.070 -0.309 0.000 2.786 308 H HA 0.648 5.203 4.556 -0.002 0.000 0.284 308 H C -1.398 173.524 175.328 -0.677 0.000 1.104 308 H CA -0.307 55.212 56.048 -0.882 0.000 1.339 308 H CB 0.771 29.925 29.762 -1.014 0.000 1.427 308 H HN 0.624 nan 8.280 nan 0.000 0.497 309 Y N 2.037 122.361 120.300 0.041 0.000 2.470 309 Y HA 0.223 4.772 4.550 -0.001 0.000 0.341 309 Y C -1.928 174.011 175.900 0.065 0.000 1.021 309 Y CA -2.531 55.552 58.100 -0.028 0.000 1.025 309 Y CB 2.019 40.375 38.460 -0.173 0.000 1.266 309 Y HN 0.400 nan 8.280 nan 0.000 0.448 310 P HA 0.047 nan 4.420 nan 0.000 0.225 310 P C -0.136 177.241 177.300 0.128 0.000 1.156 310 P CA 1.275 64.451 63.100 0.128 0.000 0.787 310 P CB 1.245 32.981 31.700 0.059 0.000 0.802 311 I N 2.130 122.768 120.570 0.114 0.000 2.468 311 I HA 0.313 4.482 4.170 -0.002 0.000 0.284 311 I C -2.477 173.654 176.117 0.023 0.000 1.038 311 I CA -2.822 58.515 61.300 0.061 0.000 1.083 311 I CB 2.536 40.547 38.000 0.018 0.000 1.223 311 I HN -0.219 nan 8.210 nan 0.000 0.443 312 P HA 0.201 nan 4.420 nan 0.000 0.274 312 P C 0.857 178.053 177.300 -0.174 0.000 1.246 312 P CA -0.390 62.693 63.100 -0.028 0.000 0.795 312 P CB 1.416 33.171 31.700 0.092 0.000 1.006 313 L N 0.649 121.684 121.223 -0.313 0.000 2.079 313 L HA -0.189 4.150 4.340 -0.002 0.000 0.210 313 L C 2.188 178.771 176.870 -0.479 0.000 1.081 313 L CA 1.713 56.310 54.840 -0.405 0.000 0.752 313 L CB -1.100 40.673 42.059 -0.476 0.000 0.896 313 L HN 0.515 nan 8.230 nan 0.000 0.433 314 N N 0.565 118.881 118.700 -0.639 0.000 2.520 314 N HA -0.193 4.546 4.740 -0.002 0.000 0.185 314 N C 1.192 176.628 175.510 -0.124 0.000 1.068 314 N CA 0.989 53.812 53.050 -0.378 0.000 0.911 314 N CB -0.114 38.207 38.487 -0.278 0.000 0.961 314 N HN 0.440 nan 8.380 nan 0.000 0.446 315 K N -0.362 119.966 120.400 -0.119 0.000 2.402 315 K HA 0.165 4.484 4.320 -0.002 0.000 0.204 315 K C -0.114 176.457 176.600 -0.049 0.000 1.056 315 K CA -0.216 56.038 56.287 -0.055 0.000 1.069 315 K CB 0.678 33.158 32.500 -0.033 0.000 0.888 315 K HN 0.108 nan 8.250 nan 0.000 0.546 316 Q N 1.164 120.920 119.800 -0.073 0.000 2.307 316 Q HA 0.104 4.443 4.340 -0.002 0.000 0.259 316 Q C -2.104 173.874 176.000 -0.036 0.000 0.998 316 Q CA -1.684 54.082 55.803 -0.062 0.000 0.923 316 Q CB 1.177 29.857 28.738 -0.097 0.000 1.196 316 Q HN -0.050 nan 8.270 nan 0.000 0.416 317 P HA -0.221 nan 4.420 nan 0.000 0.217 317 P C 0.964 178.257 177.300 -0.012 0.000 1.148 317 P CA 1.747 64.838 63.100 -0.014 0.000 0.834 317 P CB 0.268 31.960 31.700 -0.014 0.000 0.783 318 A N -0.657 122.149 122.820 -0.023 0.000 1.940 318 A HA -0.140 4.179 4.320 -0.002 0.000 0.219 318 A C 1.700 179.279 177.584 -0.008 0.000 1.176 318 A CA 2.439 54.462 52.037 -0.024 0.000 0.631 318 A CB -1.177 17.797 19.000 -0.044 0.000 0.814 318 A HN 0.252 nan 8.150 nan 0.000 0.446 319 V N -5.218 114.702 119.914 0.010 0.000 3.265 319 V HA 0.691 4.810 4.120 -0.002 0.000 0.346 319 V C 0.512 176.683 176.094 0.128 0.000 1.447 319 V CA -0.472 61.865 62.300 0.062 0.000 1.179 319 V CB -1.045 30.832 31.823 0.089 0.000 1.103 319 V HN 0.686 nan 8.190 nan 0.000 0.530 320 A N 0.759 123.620 122.820 0.068 0.000 2.507 320 A HA 0.455 4.774 4.320 -0.002 0.000 0.235 320 A C 0.062 177.725 177.584 0.131 0.000 1.070 320 A CA 0.972 53.051 52.037 0.070 0.000 0.768 320 A CB 0.230 19.245 19.000 0.025 0.000 1.011 320 A HN 0.608 nan 8.150 nan 0.000 0.502 321 D N 0.261 120.754 120.400 0.154 0.000 2.330 321 D HA 0.274 4.913 4.640 -0.002 0.000 0.249 321 D C 0.949 177.301 176.300 0.088 0.000 1.306 321 D CA 0.314 54.401 54.000 0.146 0.000 0.956 321 D CB 0.868 41.820 40.800 0.253 0.000 1.261 321 D HN 0.512 nan 8.370 nan 0.000 0.544 322 E N 1.935 122.165 120.200 0.050 0.000 2.478 322 E HA -0.100 4.249 4.350 -0.002 0.000 0.198 322 E C 1.194 177.812 176.600 0.031 0.000 1.046 322 E CA 0.629 57.048 56.400 0.031 0.000 0.870 322 E CB -0.036 29.676 29.700 0.020 0.000 0.818 322 E HN 0.202 nan 8.360 nan 0.000 0.527 323 K N 0.933 121.356 120.400 0.038 0.000 2.116 323 K HA 0.360 4.679 4.320 -0.002 0.000 0.203 323 K C 1.161 177.784 176.600 0.039 0.000 1.052 323 K CA 0.756 57.061 56.287 0.031 0.000 0.952 323 K CB -0.451 32.063 32.500 0.024 0.000 0.729 323 K HN 0.482 nan 8.250 nan 0.000 0.446 324 A N 1.920 124.779 122.820 0.064 0.000 2.477 324 A HA 0.168 4.487 4.320 -0.002 0.000 0.246 324 A C -0.541 177.071 177.584 0.046 0.000 1.078 324 A CA 0.036 52.118 52.037 0.074 0.000 0.770 324 A CB 0.151 19.239 19.000 0.148 0.000 1.011 324 A HN 0.021 nan 8.150 nan 0.000 0.494 325 K N 3.596 124.018 120.400 0.037 0.000 2.404 325 K HA 0.428 4.747 4.320 -0.002 0.000 0.257 325 K C -1.266 175.346 176.600 0.021 0.000 1.026 325 K CA 0.084 56.385 56.287 0.022 0.000 0.951 325 K CB 0.803 33.312 32.500 0.015 0.000 1.203 325 K HN 0.577 nan 8.250 nan 0.000 0.446 326 L N 4.179 125.412 121.223 0.017 0.000 2.556 326 L HA 0.251 4.590 4.340 -0.002 0.000 0.243 326 L C -1.566 175.306 176.870 0.003 0.000 1.331 326 L CA -1.589 53.260 54.840 0.015 0.000 0.927 326 L CB 1.288 43.359 42.059 0.021 0.000 1.219 326 L HN 0.147 nan 8.230 nan 0.000 0.490 327 P HA -0.109 nan 4.420 nan 0.000 0.218 327 P C 1.693 178.977 177.300 -0.027 0.000 1.149 327 P CA 0.894 63.986 63.100 -0.012 0.000 0.817 327 P CB 0.500 32.191 31.700 -0.013 0.000 0.785 328 V N 0.609 120.500 119.914 -0.037 0.000 2.270 328 V HA -0.134 3.985 4.120 -0.002 0.000 0.245 328 V C 2.838 178.867 176.094 -0.109 0.000 1.043 328 V CA 2.503 64.762 62.300 -0.069 0.000 1.014 328 V CB -1.978 29.801 31.823 -0.073 0.000 0.645 328 V HN 0.149 nan 8.190 nan 0.000 0.447 329 G N -0.227 108.527 108.800 -0.076 0.000 2.418 329 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.217 329 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.217 329 G C 1.212 176.097 174.900 -0.024 0.000 1.158 329 G CA 1.056 46.103 45.100 -0.087 0.000 0.771 329 G HN 0.502 nan 8.290 nan 0.000 0.545 330 D N 0.227 120.635 120.400 0.013 0.000 2.123 330 D HA -0.082 4.557 4.640 -0.002 0.000 0.196 330 D C 2.223 178.533 176.300 0.017 0.000 0.992 330 D CA 1.078 55.099 54.000 0.035 0.000 0.833 330 D CB -0.160 40.651 40.800 0.018 0.000 0.954 330 D HN 0.390 nan 8.370 nan 0.000 0.455 331 K N 0.435 120.823 120.400 -0.020 0.000 2.062 331 K HA -0.018 4.301 4.320 -0.002 0.000 0.205 331 K C 2.039 178.620 176.600 -0.032 0.000 1.051 331 K CA 1.038 57.314 56.287 -0.019 0.000 0.941 331 K CB -0.032 32.452 32.500 -0.027 0.000 0.719 331 K HN 0.019 nan 8.250 nan 0.000 0.440 332 A N 1.319 124.067 122.820 -0.120 0.000 1.917 332 A HA -0.187 4.132 4.320 -0.002 0.000 0.219 332 A C 2.353 179.910 177.584 -0.045 0.000 1.182 332 A CA 2.073 53.995 52.037 -0.192 0.000 0.633 332 A CB -1.013 17.615 19.000 -0.620 0.000 0.819 332 A HN 0.489 nan 8.150 nan 0.000 0.448 333 A N -0.428 122.450 122.820 0.098 0.000 1.948 333 A HA -0.182 4.137 4.320 -0.002 0.000 0.220 333 A C 2.380 180.073 177.584 0.182 0.000 1.177 333 A CA 2.721 54.973 52.037 0.358 0.000 0.636 333 A CB -1.378 17.819 19.000 0.329 0.000 0.815 333 A HN 0.925 nan 8.150 nan 0.000 0.449 334 T N -3.885 110.728 114.554 0.099 0.000 3.067 334 T HA 0.066 4.415 4.350 -0.002 0.000 0.261 334 T C 1.586 176.317 174.700 0.052 0.000 1.110 334 T CA 1.234 63.373 62.100 0.064 0.000 1.113 334 T CB 0.010 68.903 68.868 0.041 0.000 0.917 334 T HN 0.621 nan 8.240 nan 0.000 0.499 335 Q N 0.757 120.590 119.800 0.056 0.000 2.422 335 Q HA 0.282 4.621 4.340 -0.002 0.000 0.255 335 Q C 0.670 176.697 176.000 0.045 0.000 0.864 335 Q CA -0.038 55.792 55.803 0.045 0.000 0.968 335 Q CB 0.840 29.603 28.738 0.042 0.000 1.130 335 Q HN 0.596 nan 8.270 nan 0.000 0.556 336 V N 0.274 120.223 119.914 0.058 0.000 2.788 336 V HA 0.191 4.310 4.120 -0.002 0.000 0.307 336 V C -0.174 175.916 176.094 -0.006 0.000 1.069 336 V CA 0.091 62.402 62.300 0.017 0.000 1.173 336 V CB 0.393 32.242 31.823 0.043 0.000 0.925 336 V HN 0.223 nan 8.190 nan 0.000 0.492 337 M N 3.905 123.480 119.600 -0.041 0.000 2.371 337 M HA 0.528 5.007 4.480 -0.002 0.000 0.287 337 M C -0.974 175.305 176.300 -0.035 0.000 1.149 337 M CA -0.169 55.112 55.300 -0.031 0.000 0.929 337 M CB 2.434 35.032 32.600 -0.003 0.000 1.683 337 M HN 0.838 nan 8.290 nan 0.000 0.470 338 S N 3.683 119.397 115.700 0.024 0.000 2.475 338 S HA 0.717 5.186 4.470 -0.002 0.000 0.298 338 S C -0.888 173.881 174.600 0.281 0.000 1.119 338 S CA -0.724 57.545 58.200 0.116 0.000 1.085 338 S CB 1.393 64.734 63.200 0.235 0.000 1.028 338 S HN 0.508 nan 8.310 nan 0.000 0.489 339 L N 3.138 124.452 121.223 0.151 0.000 2.352 339 L HA 0.547 4.886 4.340 -0.002 0.000 0.269 339 L C -2.335 174.475 176.870 -0.100 0.000 1.034 339 L CA -2.448 52.443 54.840 0.085 0.000 0.806 339 L CB -0.322 41.645 42.059 -0.154 0.000 1.244 339 L HN 0.335 nan 8.230 nan 0.000 0.447 340 P HA 0.133 nan 4.420 nan 0.000 0.261 340 P C -0.828 176.315 177.300 -0.260 0.000 1.183 340 P CA 0.223 63.145 63.100 -0.296 0.000 0.761 340 P CB 0.343 32.047 31.700 0.006 0.000 0.785 341 M N 4.918 124.289 119.600 -0.382 0.000 2.206 341 M HA 0.420 4.899 4.480 -0.002 0.000 0.272 341 M C -1.613 174.620 176.300 -0.112 0.000 1.012 341 M CA -0.221 54.946 55.300 -0.222 0.000 0.986 341 M CB 0.876 33.428 32.600 -0.080 0.000 1.740 341 M HN 0.553 nan 8.290 nan 0.000 0.472 342 H N 2.498 121.549 119.070 -0.032 0.000 2.987 342 H HA 0.572 5.127 4.556 -0.002 0.000 0.316 342 H C -2.996 172.295 175.328 -0.063 0.000 1.380 342 H CA -1.566 54.484 56.048 0.003 0.000 1.160 342 H CB -0.138 29.659 29.762 0.058 0.000 1.865 342 H HN 0.272 nan 8.280 nan 0.000 0.521 343 P HA -0.142 nan 4.420 nan 0.000 0.217 343 P C 0.124 177.176 177.300 -0.413 0.000 1.148 343 P CA 1.621 64.505 63.100 -0.360 0.000 0.828 343 P CB -0.019 31.241 31.700 -0.734 0.000 0.783 344 Y N -2.346 118.085 120.300 0.218 0.000 2.485 344 Y HA 0.252 4.801 4.550 -0.002 0.000 0.260 344 Y C 0.905 176.877 175.900 0.120 0.000 1.173 344 Y CA -1.035 57.160 58.100 0.158 0.000 1.252 344 Y CB -0.344 38.205 38.460 0.148 0.000 1.123 344 Y HN -0.150 nan 8.280 nan 0.000 0.524 345 L N 3.399 124.644 121.223 0.038 0.000 2.584 345 L HA 0.021 4.360 4.340 -0.002 0.000 0.272 345 L C 0.051 176.854 176.870 -0.110 0.000 1.195 345 L CA -0.213 54.539 54.840 -0.147 0.000 0.920 345 L CB -0.147 41.611 42.059 -0.501 0.000 1.173 345 L HN 0.214 nan 8.230 nan 0.000 0.489 346 D N 1.523 121.888 120.400 -0.058 0.000 2.229 346 D HA 0.156 4.795 4.640 -0.002 0.000 0.249 346 D C 1.168 177.397 176.300 -0.118 0.000 1.027 346 D CA 0.055 54.016 54.000 -0.064 0.000 0.923 346 D CB 0.859 41.651 40.800 -0.012 0.000 1.174 346 D HN 0.638 nan 8.370 nan 0.000 0.443 347 T N -0.887 113.600 114.554 -0.112 0.000 2.721 347 T HA -0.271 4.078 4.350 -0.002 0.000 0.268 347 T C 1.866 176.499 174.700 -0.111 0.000 1.038 347 T CA 1.824 63.847 62.100 -0.128 0.000 1.145 347 T CB -0.701 68.112 68.868 -0.093 0.000 0.858 347 T HN 0.538 nan 8.240 nan 0.000 0.459 348 A N 1.409 124.184 122.820 -0.075 0.000 1.877 348 A HA -0.007 4.312 4.320 -0.002 0.000 0.216 348 A C 2.778 180.326 177.584 -0.061 0.000 1.186 348 A CA 2.072 54.075 52.037 -0.055 0.000 0.620 348 A CB -1.130 17.850 19.000 -0.032 0.000 0.822 348 A HN 0.578 nan 8.150 nan 0.000 0.443 349 S N -0.308 115.351 115.700 -0.069 0.000 2.383 349 S HA -0.077 4.392 4.470 -0.002 0.000 0.227 349 S C 1.788 176.319 174.600 -0.115 0.000 1.026 349 S CA 1.372 59.533 58.200 -0.066 0.000 0.981 349 S CB -0.463 62.709 63.200 -0.047 0.000 0.818 349 S HN 0.527 nan 8.310 nan 0.000 0.472 350 I N 2.037 122.481 120.570 -0.210 0.000 2.226 350 I HA -0.213 3.956 4.170 -0.002 0.000 0.245 350 I C 2.914 178.920 176.117 -0.185 0.000 1.100 350 I CA 1.541 62.643 61.300 -0.330 0.000 1.374 350 I CB -0.539 37.150 38.000 -0.519 0.000 1.057 350 I HN 0.317 nan 8.210 nan 0.000 0.413 351 K N 1.159 121.483 120.400 -0.128 0.000 2.032 351 K HA -0.168 4.151 4.320 -0.002 0.000 0.209 351 K C 1.823 178.400 176.600 -0.039 0.000 1.048 351 K CA 1.950 58.194 56.287 -0.071 0.000 0.927 351 K CB -1.347 31.119 32.500 -0.057 0.000 0.712 351 K HN 0.356 nan 8.250 nan 0.000 0.441 352 I N 0.109 120.658 120.570 -0.035 0.000 2.226 352 I HA -0.211 3.958 4.170 -0.002 0.000 0.245 352 I C 2.527 178.649 176.117 0.010 0.000 1.100 352 I CA 1.380 62.675 61.300 -0.008 0.000 1.374 352 I CB -0.222 37.777 38.000 -0.003 0.000 1.057 352 I HN 0.260 nan 8.210 nan 0.000 0.413 353 I N 0.036 120.613 120.570 0.010 0.000 2.179 353 I HA -0.327 3.842 4.170 -0.002 0.000 0.242 353 I C 2.475 178.635 176.117 0.072 0.000 1.088 353 I CA 1.221 62.556 61.300 0.059 0.000 1.357 353 I CB -0.474 37.587 38.000 0.102 0.000 1.051 353 I HN 0.313 nan 8.210 nan 0.000 0.409 354 C N 1.239 120.572 119.300 0.055 0.000 2.430 354 C HA 0.021 4.480 4.460 -0.002 0.000 0.288 354 C C 2.379 177.394 174.990 0.042 0.000 1.448 354 C CA 0.278 59.334 59.018 0.062 0.000 1.784 354 C CB -1.710 26.054 27.740 0.041 0.000 1.776 354 C HN 0.512 nan 8.230 nan 0.000 0.547 355 A N 0.311 123.149 122.820 0.029 0.000 2.190 355 A HA 0.408 4.727 4.320 -0.002 0.000 0.226 355 A C 1.634 179.239 177.584 0.035 0.000 1.402 355 A CA 0.914 52.967 52.037 0.027 0.000 1.288 355 A CB -0.511 18.500 19.000 0.019 0.000 0.833 355 A HN 0.589 nan 8.150 nan 0.000 0.564 356 A N -0.477 122.370 122.820 0.045 0.000 2.307 356 A HA 0.363 4.682 4.320 -0.002 0.000 0.218 356 A C 1.601 179.208 177.584 0.039 0.000 1.228 356 A CA 0.536 52.600 52.037 0.046 0.000 0.857 356 A CB -0.491 18.545 19.000 0.059 0.000 0.897 356 A HN 1.009 nan 8.150 nan 0.000 0.495 357 L N -2.656 118.588 121.223 0.035 0.000 2.249 357 L HA 0.122 4.461 4.340 -0.002 0.000 0.207 357 L C 1.816 178.700 176.870 0.024 0.000 1.090 357 L CA 1.740 56.598 54.840 0.030 0.000 0.802 357 L CB -0.772 41.304 42.059 0.028 0.000 0.947 357 L HN 0.183 nan 8.230 nan 0.000 0.453 358 T N -3.113 111.454 114.554 0.022 0.000 3.169 358 T HA 0.316 4.665 4.350 -0.002 0.000 0.250 358 T C 0.364 175.075 174.700 0.018 0.000 1.111 358 T CA -0.160 61.951 62.100 0.018 0.000 1.010 358 T CB -0.673 68.204 68.868 0.016 0.000 0.984 358 T HN 0.533 nan 8.240 nan 0.000 0.537 359 N N 0.000 118.713 118.700 0.021 0.000 1.763 359 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 359 N CA 0.000 53.062 53.050 0.021 0.000 0.885 359 N CB 0.000 38.499 38.487 0.021 0.000 1.341 359 N HN 0.000 nan 8.380 nan 0.000 0.667