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 1x8z_1_A DATA FIRST_RESID -1 DATA SEQUENCE MDSSEMSTIc DKTLNPSFcL KFLNTKFASP NLQALAKTTL DSTQARATQT DATA SEQUENCE LKKLQSIIDG GVDPRSKLAY RScVDEYESA IGNLEEAFEH LASGDGMGMN DATA SEQUENCE MKVSAALDGA DTcLDDVKRL RSVDSSVVNN SKTIKNLCGI ALVISNMLPR DATA SEQUENCE N VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 M HA 0.000 nan 4.480 nan 0.000 0.227 -1 M C 0.000 176.291 176.300 -0.015 0.000 1.140 -1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 -1 M CB 0.000 32.585 32.600 -0.024 0.000 1.302 0 D N 3.236 123.617 120.400 -0.031 0.000 2.451 0 D HA 0.061 4.701 4.640 -0.000 0.000 0.254 0 D C 0.722 177.010 176.300 -0.020 0.000 1.204 0 D CA 0.394 54.380 54.000 -0.023 0.000 0.896 0 D CB 1.087 41.870 40.800 -0.029 0.000 1.136 0 D HN 0.608 nan 8.370 nan 0.000 0.499 1 S N 1.622 117.316 115.700 -0.011 0.000 2.419 1 S HA -0.197 4.272 4.470 -0.000 0.000 0.235 1 S C 2.118 176.713 174.600 -0.007 0.000 1.019 1 S CA 1.266 59.463 58.200 -0.006 0.000 0.982 1 S CB -0.030 63.168 63.200 -0.003 0.000 0.789 1 S HN 0.650 nan 8.310 nan 0.000 0.490 2 S N 2.191 117.886 115.700 -0.010 0.000 2.336 2 S HA -0.149 4.321 4.470 -0.000 0.000 0.214 2 S C 1.817 176.410 174.600 -0.012 0.000 1.032 2 S CA 1.108 59.302 58.200 -0.009 0.000 1.001 2 S CB -0.779 62.415 63.200 -0.010 0.000 0.953 2 S HN 0.564 nan 8.310 nan 0.000 0.430 3 E N 0.778 120.965 120.200 -0.021 0.000 2.097 3 E HA -0.220 4.130 4.350 -0.000 0.000 0.196 3 E C 2.152 178.736 176.600 -0.025 0.000 1.000 3 E CA 1.309 57.692 56.400 -0.028 0.000 0.804 3 E CB -0.263 29.410 29.700 -0.046 0.000 0.740 3 E HN 0.624 nan 8.360 nan 0.000 0.454 4 M N 0.106 119.690 119.600 -0.026 0.000 2.108 4 M HA -0.183 4.297 4.480 -0.000 0.000 0.261 4 M C 2.123 178.425 176.300 0.004 0.000 1.066 4 M CA 1.783 57.074 55.300 -0.014 0.000 1.107 4 M CB 0.085 32.679 32.600 -0.010 0.000 1.356 4 M HN 0.039 nan 8.290 nan 0.000 0.406 5 S N -0.529 115.173 115.700 0.003 0.000 2.414 5 S HA -0.075 4.395 4.470 -0.000 0.000 0.227 5 S C 1.641 176.248 174.600 0.010 0.000 1.022 5 S CA 1.568 59.774 58.200 0.010 0.000 0.958 5 S CB -0.395 62.810 63.200 0.008 0.000 0.797 5 S HN 0.549 nan 8.310 nan 0.000 0.493 6 T N 2.431 116.987 114.554 0.003 0.000 2.881 6 T HA 0.087 4.437 4.350 -0.000 0.000 0.270 6 T C 1.589 176.293 174.700 0.007 0.000 1.068 6 T CA 0.880 62.982 62.100 0.003 0.000 1.131 6 T CB -0.235 68.631 68.868 -0.004 0.000 0.871 6 T HN 0.343 nan 8.240 nan 0.000 0.479 7 I N 0.048 120.624 120.570 0.009 0.000 2.512 7 I HA -0.045 4.125 4.170 -0.000 0.000 0.247 7 I C 2.383 178.521 176.117 0.035 0.000 1.094 7 I CA 0.525 61.836 61.300 0.019 0.000 1.427 7 I CB -0.272 37.737 38.000 0.015 0.000 1.149 7 I HN 0.242 nan 8.210 nan 0.000 0.438 8 c N 0.918 119.544 118.600 0.043 0.000 2.419 8 c HA -0.134 4.436 4.570 -0.000 0.000 0.281 8 c C 1.681 175.799 174.090 0.048 0.000 1.336 8 c CA 0.535 56.899 56.329 0.058 0.000 1.770 8 c CB -1.129 41.419 42.510 0.063 0.000 1.929 8 c HN 0.459 nan 8.230 nan 0.000 0.509 9 D N 0.698 121.119 120.400 0.034 0.000 2.355 9 D HA -0.005 4.635 4.640 -0.000 0.000 0.253 9 D C 1.416 177.731 176.300 0.025 0.000 1.187 9 D CA 0.729 54.746 54.000 0.028 0.000 0.900 9 D CB -0.224 40.588 40.800 0.020 0.000 0.915 9 D HN 0.600 nan 8.370 nan 0.000 0.516 10 K N -0.883 119.534 120.400 0.029 0.000 2.554 10 K HA 0.058 4.378 4.320 -0.000 0.000 0.211 10 K C 0.504 177.120 176.600 0.028 0.000 1.226 10 K CA 0.027 56.328 56.287 0.024 0.000 1.025 10 K CB 1.352 33.864 32.500 0.021 0.000 1.021 10 K HN 0.102 nan 8.250 nan 0.000 0.600 11 T N -1.748 112.829 114.554 0.039 0.000 2.929 11 T HA 0.366 4.716 4.350 -0.000 0.000 0.284 11 T C 1.026 175.748 174.700 0.036 0.000 1.014 11 T CA -0.780 61.346 62.100 0.043 0.000 1.051 11 T CB 1.199 70.109 68.868 0.070 0.000 1.028 11 T HN -0.023 nan 8.240 nan 0.000 0.485 12 L N 1.289 122.525 121.223 0.022 0.000 2.737 12 L HA 0.224 4.564 4.340 -0.000 0.000 0.246 12 L C 1.134 178.015 176.870 0.019 0.000 1.153 12 L CA 0.603 55.450 54.840 0.012 0.000 0.920 12 L CB -1.210 40.844 42.059 -0.007 0.000 1.090 12 L HN 0.857 nan 8.230 nan 0.000 0.430 13 N N -0.759 117.970 118.700 0.048 0.000 3.091 13 N HA 0.089 4.829 4.740 -0.000 0.000 0.185 13 N C -2.276 173.311 175.510 0.128 0.000 1.398 13 N CA -0.663 52.432 53.050 0.076 0.000 0.938 13 N CB 0.885 39.406 38.487 0.057 0.000 1.605 13 N HN -0.233 nan 8.380 nan 0.000 0.597 14 P HA -0.259 nan 4.420 nan 0.000 0.217 14 P C 1.582 178.945 177.300 0.104 0.000 1.158 14 P CA 1.820 64.975 63.100 0.091 0.000 0.887 14 P CB 0.192 31.928 31.700 0.060 0.000 0.792 15 S N -1.061 114.701 115.700 0.104 0.000 2.359 15 S HA -0.274 4.196 4.470 -0.000 0.000 0.222 15 S C 1.917 176.593 174.600 0.126 0.000 1.038 15 S CA 1.449 59.709 58.200 0.099 0.000 1.051 15 S CB -1.941 61.317 63.200 0.097 0.000 0.944 15 S HN 0.098 nan 8.310 nan 0.000 0.433 16 F N 2.230 122.209 119.950 0.048 0.000 2.046 16 F HA -0.195 4.332 4.527 -0.000 0.000 0.297 16 F C 2.923 178.789 175.800 0.110 0.000 1.123 16 F CA 1.471 59.509 58.000 0.062 0.000 1.199 16 F CB -1.191 37.827 39.000 0.029 0.000 0.972 16 F HN 0.477 nan 8.300 nan 0.000 0.474 17 c N 1.059 119.792 118.600 0.222 0.000 2.398 17 c HA -0.211 4.359 4.570 -0.000 0.000 0.276 17 c C 2.771 176.917 174.090 0.093 0.000 1.222 17 c CA 1.592 58.025 56.329 0.173 0.000 1.746 17 c CB -1.572 41.057 42.510 0.198 0.000 2.039 17 c HN 0.617 nan 8.230 nan 0.000 0.470 18 L N 0.517 121.777 121.223 0.061 0.000 2.046 18 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 18 L C 2.852 179.719 176.870 -0.006 0.000 1.077 18 L CA 2.136 56.995 54.840 0.033 0.000 0.747 18 L CB -0.717 41.360 42.059 0.031 0.000 0.896 18 L HN 0.450 nan 8.230 nan 0.000 0.432 19 K N -0.343 120.031 120.400 -0.043 0.000 2.097 19 K HA -0.229 4.091 4.320 -0.000 0.000 0.205 19 K C 2.155 178.691 176.600 -0.106 0.000 1.050 19 K CA 1.349 57.590 56.287 -0.077 0.000 0.938 19 K CB -0.124 32.320 32.500 -0.093 0.000 0.718 19 K HN 0.076 nan 8.250 nan 0.000 0.442 20 F N 1.201 120.957 119.950 -0.324 0.000 2.084 20 F HA -0.176 4.351 4.527 -0.000 0.000 0.296 20 F C 1.653 177.403 175.800 -0.084 0.000 1.111 20 F CA 1.095 58.922 58.000 -0.290 0.000 1.224 20 F CB -0.406 38.344 39.000 -0.417 0.000 0.991 20 F HN -0.038 nan 8.300 nan 0.000 0.471 21 L N 0.751 121.910 121.223 -0.107 0.000 2.083 21 L HA -0.216 4.124 4.340 -0.000 0.000 0.209 21 L C 2.116 178.983 176.870 -0.005 0.000 1.083 21 L CA 1.688 56.507 54.840 -0.036 0.000 0.752 21 L CB -1.716 40.395 42.059 0.088 0.000 0.899 21 L HN 0.255 nan 8.230 nan 0.000 0.433 22 N N -1.757 116.917 118.700 -0.043 0.000 2.188 22 N HA -0.166 4.574 4.740 -0.000 0.000 0.184 22 N C 1.509 176.966 175.510 -0.090 0.000 1.018 22 N CA 1.499 54.528 53.050 -0.034 0.000 0.858 22 N CB 0.153 38.621 38.487 -0.032 0.000 0.989 22 N HN 0.321 nan 8.380 nan 0.000 0.426 23 T N 0.909 115.364 114.554 -0.165 0.000 2.777 23 T HA -0.037 4.313 4.350 -0.000 0.000 0.266 23 T C 1.707 176.228 174.700 -0.299 0.000 1.040 23 T CA 0.856 62.836 62.100 -0.199 0.000 1.141 23 T CB 0.041 68.786 68.868 -0.205 0.000 0.868 23 T HN 0.102 nan 8.240 nan 0.000 0.444 24 K N 0.504 120.619 120.400 -0.475 0.000 2.103 24 K HA 0.075 4.395 4.320 -0.000 0.000 0.204 24 K C 0.144 176.197 176.600 -0.911 0.000 1.052 24 K CA 0.866 56.703 56.287 -0.750 0.000 0.945 24 K CB -0.133 31.748 32.500 -1.032 0.000 0.722 24 K HN 0.404 nan 8.250 nan 0.000 0.443 25 F N 0.422 120.261 119.950 -0.185 0.000 2.531 25 F HA 0.372 4.899 4.527 -0.000 0.000 0.333 25 F C 0.037 175.783 175.800 -0.090 0.000 1.292 25 F CA -0.905 57.026 58.000 -0.115 0.000 1.184 25 F CB 0.758 39.700 39.000 -0.097 0.000 1.426 25 F HN -0.223 nan 8.300 nan 0.000 0.559 26 A N 0.524 123.338 122.820 -0.010 0.000 2.293 26 A HA 0.588 4.908 4.320 -0.000 0.000 0.302 26 A C 0.410 177.996 177.584 0.004 0.000 1.119 26 A CA -0.550 51.482 52.037 -0.008 0.000 0.823 26 A CB 0.786 19.759 19.000 -0.046 0.000 1.097 26 A HN 0.412 nan 8.150 nan 0.000 0.491 27 S N 2.521 118.224 115.700 0.005 0.000 2.537 27 S HA 0.307 4.777 4.470 -0.000 0.000 0.286 27 S C -1.620 172.978 174.600 -0.004 0.000 1.299 27 S CA -1.031 57.172 58.200 0.005 0.000 1.067 27 S CB -0.241 62.961 63.200 0.003 0.000 0.864 27 S HN 0.599 nan 8.310 nan 0.000 0.494 28 P HA 0.123 nan 4.420 nan 0.000 0.267 28 P C -0.583 176.712 177.300 -0.009 0.000 1.200 28 P CA -0.306 62.790 63.100 -0.006 0.000 0.772 28 P CB 0.176 31.876 31.700 0.000 0.000 0.855 29 N N 1.116 119.808 118.700 -0.013 0.000 2.476 29 N HA 0.136 4.876 4.740 -0.000 0.000 0.276 29 N C 1.137 176.639 175.510 -0.013 0.000 1.204 29 N CA -0.787 52.254 53.050 -0.015 0.000 0.974 29 N CB 0.266 38.742 38.487 -0.019 0.000 1.204 29 N HN 0.228 nan 8.380 nan 0.000 0.543 30 L N -0.761 120.454 121.223 -0.014 0.000 2.013 30 L HA -0.236 4.104 4.340 -0.000 0.000 0.212 30 L C 2.338 179.197 176.870 -0.019 0.000 1.073 30 L CA 1.426 56.258 54.840 -0.014 0.000 0.753 30 L CB -0.592 41.458 42.059 -0.015 0.000 0.890 30 L HN 0.621 nan 8.230 nan 0.000 0.432 31 Q N -0.112 119.672 119.800 -0.027 0.000 2.014 31 Q HA -0.251 4.089 4.340 -0.000 0.000 0.207 31 Q C 2.442 178.423 176.000 -0.032 0.000 0.993 31 Q CA 2.024 57.803 55.803 -0.041 0.000 0.850 31 Q CB -0.536 28.173 28.738 -0.049 0.000 0.916 31 Q HN 0.572 nan 8.270 nan 0.000 0.417 32 A N 1.015 123.822 122.820 -0.021 0.000 1.917 32 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 32 A C 2.277 179.864 177.584 0.005 0.000 1.182 32 A CA 1.415 53.448 52.037 -0.007 0.000 0.633 32 A CB -0.818 18.177 19.000 -0.009 0.000 0.819 32 A HN 0.321 nan 8.150 nan 0.000 0.448 33 L N -1.188 120.037 121.223 0.002 0.000 2.056 33 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 33 L C 3.112 179.992 176.870 0.017 0.000 1.078 33 L CA 1.018 55.864 54.840 0.010 0.000 0.749 33 L CB -0.521 41.541 42.059 0.005 0.000 0.901 33 L HN 0.459 nan 8.230 nan 0.000 0.433 34 A N -0.326 122.498 122.820 0.007 0.000 1.873 34 A HA -0.201 4.119 4.320 -0.000 0.000 0.215 34 A C 2.401 180.006 177.584 0.035 0.000 1.186 34 A CA 1.446 53.490 52.037 0.012 0.000 0.616 34 A CB -0.407 18.586 19.000 -0.012 0.000 0.823 34 A HN 0.164 nan 8.150 nan 0.000 0.442 35 K N -0.263 120.150 120.400 0.023 0.000 2.063 35 K HA -0.137 4.183 4.320 -0.000 0.000 0.208 35 K C 1.992 178.680 176.600 0.147 0.000 1.048 35 K CA 2.132 58.470 56.287 0.085 0.000 0.928 35 K CB -0.734 31.792 32.500 0.043 0.000 0.713 35 K HN 0.461 nan 8.250 nan 0.000 0.442 36 T N 0.648 115.253 114.554 0.085 0.000 2.643 36 T HA -0.099 4.251 4.350 -0.000 0.000 0.264 36 T C 1.825 176.570 174.700 0.075 0.000 1.045 36 T CA 2.174 64.319 62.100 0.074 0.000 1.155 36 T CB -0.511 68.384 68.868 0.045 0.000 0.863 36 T HN 0.372 nan 8.240 nan 0.000 0.420 37 T N 2.791 117.383 114.554 0.064 0.000 2.685 37 T HA -0.069 4.281 4.350 -0.000 0.000 0.268 37 T C 1.973 176.721 174.700 0.079 0.000 1.034 37 T CA 1.073 63.209 62.100 0.060 0.000 1.149 37 T CB -0.574 68.323 68.868 0.048 0.000 0.860 37 T HN 0.239 nan 8.240 nan 0.000 0.449 38 L N 0.584 121.878 121.223 0.119 0.000 2.093 38 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 38 L C 2.498 179.436 176.870 0.115 0.000 1.085 38 L CA 1.163 56.096 54.840 0.156 0.000 0.755 38 L CB -0.617 41.620 42.059 0.296 0.000 0.904 38 L HN 0.166 nan 8.230 nan 0.000 0.435 39 D N -0.293 120.174 120.400 0.111 0.000 2.092 39 D HA -0.162 4.478 4.640 -0.000 0.000 0.193 39 D C 2.411 178.720 176.300 0.016 0.000 0.994 39 D CA 1.400 55.417 54.000 0.029 0.000 0.828 39 D CB -0.109 40.714 40.800 0.039 0.000 0.963 39 D HN 0.063 nan 8.370 nan 0.000 0.450 40 S N -0.333 115.387 115.700 0.034 0.000 2.359 40 S HA -0.146 4.324 4.470 -0.000 0.000 0.224 40 S C 2.072 176.689 174.600 0.029 0.000 1.035 40 S CA 1.641 59.857 58.200 0.026 0.000 1.018 40 S CB -0.455 62.763 63.200 0.031 0.000 0.876 40 S HN 0.348 nan 8.310 nan 0.000 0.448 41 T N 2.385 116.965 114.554 0.043 0.000 2.777 41 T HA -0.104 4.246 4.350 -0.000 0.000 0.266 41 T C 1.906 176.634 174.700 0.047 0.000 1.040 41 T CA 1.093 63.224 62.100 0.052 0.000 1.141 41 T CB -0.319 68.587 68.868 0.062 0.000 0.868 41 T HN 0.459 nan 8.240 nan 0.000 0.444 42 Q N 0.742 120.558 119.800 0.027 0.000 2.084 42 Q HA -0.044 4.296 4.340 -0.000 0.000 0.202 42 Q C 2.805 178.801 176.000 -0.007 0.000 0.978 42 Q CA 1.392 57.197 55.803 0.003 0.000 0.844 42 Q CB -0.391 28.316 28.738 -0.051 0.000 0.898 42 Q HN 0.574 nan 8.270 nan 0.000 0.426 43 A N 1.488 124.300 122.820 -0.015 0.000 1.851 43 A HA -0.263 4.057 4.320 -0.000 0.000 0.216 43 A C 2.099 179.674 177.584 -0.015 0.000 1.195 43 A CA 1.837 53.861 52.037 -0.021 0.000 0.622 43 A CB -0.594 18.395 19.000 -0.018 0.000 0.831 43 A HN 0.168 nan 8.150 nan 0.000 0.444 44 R N -0.013 120.488 120.500 0.002 0.000 2.096 44 R HA -0.150 4.190 4.340 -0.000 0.000 0.240 44 R C 2.200 178.496 176.300 -0.007 0.000 1.139 44 R CA 2.192 58.294 56.100 0.003 0.000 0.952 44 R CB -0.921 29.397 30.300 0.030 0.000 0.854 44 R HN 0.463 nan 8.270 nan 0.000 0.436 45 A N -1.075 121.771 122.820 0.043 0.000 1.858 45 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 45 A C 2.271 179.828 177.584 -0.046 0.000 1.190 45 A CA 2.176 54.261 52.037 0.081 0.000 0.617 45 A CB -1.186 17.930 19.000 0.193 0.000 0.827 45 A HN 0.482 nan 8.150 nan 0.000 0.443 46 T N 0.297 114.836 114.554 -0.025 0.000 2.699 46 T HA -0.229 4.121 4.350 -0.000 0.000 0.268 46 T C 2.056 176.701 174.700 -0.090 0.000 1.036 46 T CA 1.945 64.016 62.100 -0.049 0.000 1.147 46 T CB -0.348 68.497 68.868 -0.039 0.000 0.862 46 T HN 0.657 nan 8.240 nan 0.000 0.446 47 Q N 0.345 120.090 119.800 -0.092 0.000 2.050 47 Q HA -0.101 4.239 4.340 -0.000 0.000 0.202 47 Q C 2.688 178.589 176.000 -0.164 0.000 0.980 47 Q CA 1.719 57.460 55.803 -0.103 0.000 0.840 47 Q CB -0.520 28.171 28.738 -0.079 0.000 0.898 47 Q HN 0.451 nan 8.270 nan 0.000 0.424 48 T N 1.570 115.975 114.554 -0.249 0.000 2.720 48 T HA -0.151 4.199 4.350 -0.000 0.000 0.268 48 T C 1.738 176.184 174.700 -0.423 0.000 1.037 48 T CA 1.079 62.934 62.100 -0.409 0.000 1.144 48 T CB -0.255 68.152 68.868 -0.769 0.000 0.864 48 T HN 0.112 nan 8.240 nan 0.000 0.444 49 L N 1.091 122.092 121.223 -0.369 0.000 2.056 49 L HA 0.037 4.377 4.340 -0.000 0.000 0.207 49 L C 2.186 178.972 176.870 -0.140 0.000 1.078 49 L CA 1.753 56.464 54.840 -0.216 0.000 0.749 49 L CB -0.471 41.530 42.059 -0.096 0.000 0.901 49 L HN 0.073 nan 8.230 nan 0.000 0.433 50 K N -0.571 119.754 120.400 -0.125 0.000 2.097 50 K HA -0.225 4.095 4.320 -0.000 0.000 0.206 50 K C 2.149 178.683 176.600 -0.110 0.000 1.049 50 K CA 1.598 57.828 56.287 -0.095 0.000 0.933 50 K CB -0.073 32.379 32.500 -0.079 0.000 0.717 50 K HN 0.233 nan 8.250 nan 0.000 0.442 51 K N 1.127 121.443 120.400 -0.140 0.000 2.167 51 K HA 0.003 4.323 4.320 -0.000 0.000 0.203 51 K C 1.921 178.407 176.600 -0.190 0.000 1.052 51 K CA 0.455 56.652 56.287 -0.150 0.000 0.956 51 K CB 0.122 32.532 32.500 -0.149 0.000 0.735 51 K HN -0.008 nan 8.250 nan 0.000 0.451 52 L N 0.759 121.863 121.223 -0.199 0.000 2.027 52 L HA -0.211 4.129 4.340 -0.000 0.000 0.206 52 L C 2.555 179.326 176.870 -0.165 0.000 1.074 52 L CA 1.063 55.774 54.840 -0.215 0.000 0.745 52 L CB -0.419 41.567 42.059 -0.123 0.000 0.898 52 L HN 0.283 nan 8.230 nan 0.000 0.433 53 Q N -0.700 119.037 119.800 -0.105 0.000 2.096 53 Q HA -0.234 4.106 4.340 -0.000 0.000 0.204 53 Q C 2.406 178.358 176.000 -0.080 0.000 0.982 53 Q CA 1.975 57.736 55.803 -0.069 0.000 0.850 53 Q CB -0.583 28.125 28.738 -0.051 0.000 0.901 53 Q HN 0.448 nan 8.270 nan 0.000 0.422 54 S N 0.548 116.189 115.700 -0.099 0.000 2.351 54 S HA -0.134 4.336 4.470 -0.000 0.000 0.220 54 S C 2.066 176.602 174.600 -0.107 0.000 1.035 54 S CA 1.075 59.220 58.200 -0.092 0.000 1.031 54 S CB -0.289 62.855 63.200 -0.095 0.000 0.928 54 S HN 0.351 nan 8.310 nan 0.000 0.433 55 I N 1.248 121.715 120.570 -0.171 0.000 2.236 55 I HA -0.231 3.939 4.170 -0.000 0.000 0.249 55 I C 2.192 178.232 176.117 -0.127 0.000 1.102 55 I CA 1.516 62.693 61.300 -0.205 0.000 1.365 55 I CB -0.433 37.293 38.000 -0.456 0.000 1.051 55 I HN 0.377 nan 8.210 nan 0.000 0.420 56 I N 0.250 120.754 120.570 -0.110 0.000 2.353 56 I HA -0.228 3.942 4.170 -0.000 0.000 0.248 56 I C 1.928 178.036 176.117 -0.015 0.000 1.119 56 I CA 1.149 62.433 61.300 -0.027 0.000 1.417 56 I CB -0.407 37.591 38.000 -0.005 0.000 1.078 56 I HN 0.176 nan 8.210 nan 0.000 0.421 57 D N 0.945 121.327 120.400 -0.030 0.000 2.178 57 D HA -0.103 4.537 4.640 -0.000 0.000 0.202 57 D C 2.090 178.380 176.300 -0.016 0.000 0.974 57 D CA 1.269 55.257 54.000 -0.020 0.000 0.841 57 D CB -0.326 40.458 40.800 -0.026 0.000 0.953 57 D HN 0.359 nan 8.370 nan 0.000 0.478 58 G N -0.752 108.034 108.800 -0.023 0.000 2.920 58 G HA2 0.350 4.310 3.960 -0.000 0.000 0.208 58 G HA3 0.350 4.310 3.960 -0.000 0.000 0.208 58 G C 0.696 175.594 174.900 -0.004 0.000 1.159 58 G CA 0.400 45.491 45.100 -0.016 0.000 0.784 58 G HN 0.521 nan 8.290 nan 0.000 0.535 59 G N -1.460 107.342 108.800 0.003 0.000 2.879 59 G HA2 0.324 4.284 3.960 -0.000 0.000 0.686 59 G HA3 0.324 4.284 3.960 -0.000 0.000 0.686 59 G C -0.551 174.366 174.900 0.030 0.000 1.115 59 G CA -0.173 44.937 45.100 0.016 0.000 0.770 59 G HN 1.615 nan 8.290 nan 0.000 0.601 60 V N -1.320 118.622 119.914 0.047 0.000 3.204 60 V HA 0.821 4.941 4.120 -0.000 0.000 0.298 60 V C 0.183 176.310 176.094 0.055 0.000 1.328 60 V CA -0.535 61.805 62.300 0.067 0.000 1.035 60 V CB 1.916 33.817 31.823 0.130 0.000 1.095 60 V HN 1.532 nan 8.190 nan 0.000 0.442 61 D N 1.209 121.637 120.400 0.047 0.000 2.506 61 D HA 0.073 4.713 4.640 -0.000 0.000 0.234 61 D C -1.874 174.442 176.300 0.027 0.000 1.143 61 D CA -0.601 53.417 54.000 0.029 0.000 0.871 61 D CB 1.243 42.055 40.800 0.020 0.000 1.190 61 D HN 0.364 nan 8.370 nan 0.000 0.459 62 P HA -0.257 nan 4.420 nan 0.000 0.220 62 P C 1.580 178.884 177.300 0.007 0.000 1.155 62 P CA 1.872 64.981 63.100 0.015 0.000 0.880 62 P CB -0.032 31.673 31.700 0.009 0.000 0.790 63 R N -0.754 119.744 120.500 -0.003 0.000 2.070 63 R HA -0.098 4.242 4.340 -0.000 0.000 0.233 63 R C 2.206 178.478 176.300 -0.048 0.000 1.137 63 R CA 2.196 58.282 56.100 -0.023 0.000 0.945 63 R CB -0.742 29.543 30.300 -0.025 0.000 0.845 63 R HN 0.072 nan 8.270 nan 0.000 0.430 64 S N 0.708 116.381 115.700 -0.045 0.000 2.355 64 S HA -0.127 4.343 4.470 -0.000 0.000 0.222 64 S C 1.708 176.283 174.600 -0.042 0.000 1.031 64 S CA 1.312 59.445 58.200 -0.112 0.000 0.993 64 S CB -0.236 62.956 63.200 -0.013 0.000 0.859 64 S HN 0.363 nan 8.310 nan 0.000 0.453 65 K N 0.884 121.331 120.400 0.077 0.000 2.160 65 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 65 K C 2.044 178.692 176.600 0.081 0.000 1.047 65 K CA 1.031 57.393 56.287 0.125 0.000 0.930 65 K CB -0.229 32.320 32.500 0.083 0.000 0.720 65 K HN 0.323 nan 8.250 nan 0.000 0.450 66 L N -0.102 121.135 121.223 0.022 0.000 2.068 66 L HA -0.075 4.265 4.340 -0.000 0.000 0.204 66 L C 2.336 179.203 176.870 -0.005 0.000 1.076 66 L CA 1.296 56.143 54.840 0.011 0.000 0.753 66 L CB -0.348 41.708 42.059 -0.006 0.000 0.910 66 L HN 0.212 nan 8.230 nan 0.000 0.439 67 A N -0.495 122.281 122.820 -0.074 0.000 1.865 67 A HA -0.280 4.040 4.320 -0.000 0.000 0.217 67 A C 1.987 179.533 177.584 -0.062 0.000 1.191 67 A CA 1.892 53.854 52.037 -0.125 0.000 0.623 67 A CB -1.113 17.726 19.000 -0.269 0.000 0.826 67 A HN 0.512 nan 8.150 nan 0.000 0.444 68 Y N -0.271 120.044 120.300 0.025 0.000 2.181 68 Y HA -0.141 4.409 4.550 -0.000 0.000 0.288 68 Y C 2.602 178.524 175.900 0.036 0.000 1.146 68 Y CA 1.413 59.532 58.100 0.031 0.000 1.164 68 Y CB -0.606 37.866 38.460 0.020 0.000 0.982 68 Y HN 0.238 nan 8.280 nan 0.000 0.515 69 R N -0.737 119.873 120.500 0.184 0.000 2.127 69 R HA -0.169 4.171 4.340 -0.000 0.000 0.238 69 R C 2.527 178.885 176.300 0.096 0.000 1.134 69 R CA 1.406 57.575 56.100 0.114 0.000 0.975 69 R CB -0.463 29.883 30.300 0.077 0.000 0.865 69 R HN 0.190 nan 8.270 nan 0.000 0.447 70 S N 0.031 115.781 115.700 0.084 0.000 2.343 70 S HA -0.178 4.292 4.470 -0.000 0.000 0.219 70 S C 2.110 176.765 174.600 0.092 0.000 1.033 70 S CA 1.249 59.487 58.200 0.063 0.000 1.014 70 S CB -0.235 62.985 63.200 0.034 0.000 0.915 70 S HN 0.467 nan 8.310 nan 0.000 0.435 71 c N 0.931 119.616 118.600 0.141 0.000 2.401 71 c HA -0.068 4.502 4.570 -0.000 0.000 0.276 71 c C 2.605 176.847 174.090 0.253 0.000 1.233 71 c CA 0.685 57.143 56.329 0.215 0.000 1.753 71 c CB -1.383 41.311 42.510 0.307 0.000 2.029 71 c HN 0.426 nan 8.230 nan 0.000 0.478 72 V N 1.154 121.183 119.914 0.193 0.000 2.282 72 V HA -0.258 3.862 4.120 -0.000 0.000 0.249 72 V C 2.127 178.303 176.094 0.136 0.000 1.057 72 V CA 2.474 64.867 62.300 0.155 0.000 1.032 72 V CB -0.691 31.188 31.823 0.094 0.000 0.645 72 V HN 0.498 nan 8.190 nan 0.000 0.447 73 D N -0.759 119.698 120.400 0.095 0.000 2.117 73 D HA -0.151 4.489 4.640 -0.000 0.000 0.197 73 D C 2.220 178.550 176.300 0.049 0.000 0.987 73 D CA 1.124 55.161 54.000 0.062 0.000 0.829 73 D CB -0.198 40.627 40.800 0.041 0.000 0.961 73 D HN 0.399 nan 8.370 nan 0.000 0.460 74 E N -0.292 119.931 120.200 0.038 0.000 2.058 74 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 74 E C 1.970 178.518 176.600 -0.086 0.000 0.997 74 E CA 0.985 57.360 56.400 -0.043 0.000 0.801 74 E CB -0.382 29.267 29.700 -0.086 0.000 0.746 74 E HN 0.383 nan 8.360 nan 0.000 0.450 75 Y N 1.001 121.314 120.300 0.022 0.000 2.181 75 Y HA -0.138 4.412 4.550 -0.000 0.000 0.288 75 Y C 2.175 178.082 175.900 0.011 0.000 1.146 75 Y CA 1.626 59.736 58.100 0.017 0.000 1.164 75 Y CB -0.106 38.363 38.460 0.016 0.000 0.982 75 Y HN 0.155 nan 8.280 nan 0.000 0.515 76 E N -0.840 119.451 120.200 0.152 0.000 2.118 76 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 76 E C 2.316 178.949 176.600 0.055 0.000 0.992 76 E CA 1.526 57.980 56.400 0.089 0.000 0.804 76 E CB -0.224 29.514 29.700 0.063 0.000 0.741 76 E HN 0.308 nan 8.360 nan 0.000 0.458 77 S N 0.408 116.126 115.700 0.031 0.000 2.355 77 S HA -0.132 4.338 4.470 -0.000 0.000 0.222 77 S C 2.119 176.723 174.600 0.006 0.000 1.031 77 S CA 0.853 59.059 58.200 0.011 0.000 0.993 77 S CB -0.202 62.993 63.200 -0.007 0.000 0.859 77 S HN 0.401 nan 8.310 nan 0.000 0.453 78 A N 1.418 124.227 122.820 -0.019 0.000 1.873 78 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 78 A C 2.057 179.663 177.584 0.036 0.000 1.193 78 A CA 1.680 53.702 52.037 -0.025 0.000 0.629 78 A CB -0.877 18.049 19.000 -0.123 0.000 0.826 78 A HN 0.415 nan 8.150 nan 0.000 0.447 79 I N -0.032 120.581 120.570 0.073 0.000 2.127 79 I HA -0.220 3.950 4.170 -0.000 0.000 0.241 79 I C 2.710 178.852 176.117 0.041 0.000 1.075 79 I CA 1.774 63.113 61.300 0.066 0.000 1.334 79 I CB -0.736 37.302 38.000 0.064 0.000 1.040 79 I HN 0.346 nan 8.210 nan 0.000 0.405 80 G N 0.155 108.975 108.800 0.035 0.000 2.476 80 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.218 80 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.218 80 G C 1.597 176.518 174.900 0.034 0.000 1.164 80 G CA 1.073 46.189 45.100 0.027 0.000 0.768 80 G HN 0.335 nan 8.290 nan 0.000 0.560 81 N N 0.177 118.898 118.700 0.035 0.000 2.069 81 N HA -0.086 4.654 4.740 -0.000 0.000 0.191 81 N C 2.126 177.675 175.510 0.064 0.000 1.031 81 N CA 0.812 53.890 53.050 0.046 0.000 0.852 81 N CB -0.384 38.123 38.487 0.033 0.000 1.018 81 N HN 0.110 nan 8.380 nan 0.000 0.423 82 L N 2.171 123.430 121.223 0.061 0.000 2.083 82 L HA -0.110 4.230 4.340 -0.000 0.000 0.209 82 L C 2.128 179.058 176.870 0.101 0.000 1.083 82 L CA 1.413 56.302 54.840 0.081 0.000 0.752 82 L CB -1.009 41.090 42.059 0.067 0.000 0.899 82 L HN 0.229 nan 8.230 nan 0.000 0.433 83 E N -0.756 119.482 120.200 0.064 0.000 2.051 83 E HA -0.260 4.090 4.350 -0.000 0.000 0.192 83 E C 2.068 178.722 176.600 0.090 0.000 0.991 83 E CA 1.365 57.803 56.400 0.063 0.000 0.799 83 E CB -0.043 29.668 29.700 0.018 0.000 0.748 83 E HN 0.486 nan 8.360 nan 0.000 0.449 84 E N 0.532 120.761 120.200 0.048 0.000 2.077 84 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 84 E C 1.955 178.552 176.600 -0.006 0.000 0.989 84 E CA 1.157 57.545 56.400 -0.019 0.000 0.800 84 E CB -0.124 29.582 29.700 0.010 0.000 0.746 84 E HN 0.275 nan 8.360 nan 0.000 0.452 85 A N 0.159 123.057 122.820 0.129 0.000 1.940 85 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 85 A C 2.031 179.703 177.584 0.146 0.000 1.176 85 A CA 1.305 53.453 52.037 0.186 0.000 0.631 85 A CB -0.799 18.293 19.000 0.153 0.000 0.814 85 A HN 0.377 nan 8.150 nan 0.000 0.446 86 F N 0.913 120.869 119.950 0.011 0.000 2.134 86 F HA -0.143 4.384 4.527 0.000 0.000 0.299 86 F C 2.355 178.140 175.800 -0.025 0.000 1.097 86 F CA 2.059 60.059 58.000 0.000 0.000 1.264 86 F CB -0.208 38.788 39.000 -0.007 0.000 1.001 86 F HN 0.362 nan 8.300 nan 0.000 0.479 87 E N -0.908 119.319 120.200 0.044 0.000 2.058 87 E HA -0.268 4.082 4.350 -0.000 0.000 0.194 87 E C 2.138 178.644 176.600 -0.156 0.000 0.997 87 E CA 1.560 57.906 56.400 -0.089 0.000 0.801 87 E CB -0.616 28.984 29.700 -0.166 0.000 0.746 87 E HN 0.543 nan 8.360 nan 0.000 0.450 88 H N 0.567 119.617 119.070 -0.033 0.000 2.319 88 H HA -0.133 4.423 4.556 0.000 0.000 0.299 88 H C 2.355 177.624 175.328 -0.099 0.000 1.092 88 H CA 1.181 57.199 56.048 -0.050 0.000 1.302 88 H CB -0.543 29.203 29.762 -0.026 0.000 1.373 88 H HN 0.109 nan 8.280 nan 0.000 0.497 89 L N 1.040 122.244 121.223 -0.033 0.000 2.043 89 L HA -0.158 4.182 4.340 -0.000 0.000 0.212 89 L C 2.528 179.287 176.870 -0.184 0.000 1.075 89 L CA 1.952 56.710 54.840 -0.136 0.000 0.752 89 L CB -0.850 41.057 42.059 -0.254 0.000 0.891 89 L HN 0.211 nan 8.230 nan 0.000 0.432 90 A N -1.827 120.834 122.820 -0.264 0.000 1.902 90 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 90 A C 2.391 179.915 177.584 -0.099 0.000 1.181 90 A CA 1.908 53.817 52.037 -0.212 0.000 0.623 90 A CB -0.975 17.899 19.000 -0.209 0.000 0.818 90 A HN 0.475 nan 8.150 nan 0.000 0.443 91 S N -1.609 114.057 115.700 -0.057 0.000 2.607 91 S HA 0.297 4.767 4.470 -0.000 0.000 0.224 91 S C 1.359 175.953 174.600 -0.009 0.000 0.969 91 S CA 0.967 59.159 58.200 -0.013 0.000 0.927 91 S CB -0.342 62.876 63.200 0.030 0.000 0.772 91 S HN 1.639 nan 8.310 nan 0.000 0.533 92 G N 2.148 110.933 108.800 -0.026 0.000 2.160 92 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.251 92 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.251 92 G C -0.108 174.784 174.900 -0.013 0.000 1.008 92 G CA 0.278 45.362 45.100 -0.025 0.000 0.724 92 G HN 0.523 nan 8.290 nan 0.000 0.514 93 D N 0.430 120.835 120.400 0.007 0.000 2.563 93 D HA 0.472 5.112 4.640 -0.000 0.000 0.222 93 D C 1.726 177.998 176.300 -0.048 0.000 1.145 93 D CA 0.342 54.334 54.000 -0.014 0.000 1.001 93 D CB -0.140 40.674 40.800 0.024 0.000 1.049 93 D HN 0.198 nan 8.370 nan 0.000 0.515 94 G N 2.393 111.167 108.800 -0.043 0.000 2.450 94 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.220 94 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.220 94 G C 1.296 176.156 174.900 -0.066 0.000 1.130 94 G CA 0.645 45.718 45.100 -0.044 0.000 0.760 94 G HN 0.425 nan 8.290 nan 0.000 0.557 95 M N 1.404 120.953 119.600 -0.086 0.000 2.066 95 M HA 0.135 4.615 4.480 -0.000 0.000 0.259 95 M C 2.632 178.831 176.300 -0.167 0.000 1.074 95 M CA 2.041 57.281 55.300 -0.101 0.000 1.114 95 M CB -1.084 31.460 32.600 -0.093 0.000 1.306 95 M HN 0.120 nan 8.290 nan 0.000 0.411 96 G N -0.141 108.475 108.800 -0.308 0.000 2.476 96 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.218 96 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.218 96 G C 1.668 176.330 174.900 -0.398 0.000 1.164 96 G CA 1.366 46.084 45.100 -0.638 0.000 0.768 96 G HN 0.564 nan 8.290 nan 0.000 0.560 97 M N 0.498 119.990 119.600 -0.181 0.000 2.080 97 M HA -0.138 4.342 4.480 -0.000 0.000 0.260 97 M C 2.437 178.738 176.300 0.002 0.000 1.068 97 M CA 1.987 57.299 55.300 0.020 0.000 1.109 97 M CB -0.365 32.253 32.600 0.031 0.000 1.342 97 M HN 0.338 nan 8.290 nan 0.000 0.405 98 N N 0.469 119.149 118.700 -0.033 0.000 2.069 98 N HA -0.202 4.538 4.740 -0.000 0.000 0.191 98 N C 1.633 177.132 175.510 -0.018 0.000 1.031 98 N CA 2.079 55.116 53.050 -0.021 0.000 0.852 98 N CB -0.229 38.240 38.487 -0.031 0.000 1.018 98 N HN 0.450 nan 8.380 nan 0.000 0.423 99 M N 0.625 120.202 119.600 -0.040 0.000 2.115 99 M HA -0.194 4.286 4.480 -0.000 0.000 0.258 99 M C 2.198 178.500 176.300 0.005 0.000 1.071 99 M CA 1.785 57.070 55.300 -0.026 0.000 1.100 99 M CB -0.318 32.254 32.600 -0.046 0.000 1.292 99 M HN -0.069 nan 8.290 nan 0.000 0.415 100 K N 0.200 120.619 120.400 0.031 0.000 2.020 100 K HA -0.126 4.194 4.320 -0.000 0.000 0.212 100 K C 1.755 178.383 176.600 0.048 0.000 1.050 100 K CA 1.382 57.708 56.287 0.066 0.000 0.929 100 K CB -0.942 31.641 32.500 0.139 0.000 0.714 100 K HN 0.154 nan 8.250 nan 0.000 0.443 101 V N 0.538 120.479 119.914 0.045 0.000 2.407 101 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 101 V C 2.043 178.148 176.094 0.017 0.000 1.055 101 V CA 2.054 64.375 62.300 0.036 0.000 1.049 101 V CB -0.506 31.339 31.823 0.037 0.000 0.662 101 V HN 0.297 nan 8.190 nan 0.000 0.455 102 S N 0.359 116.064 115.700 0.009 0.000 2.359 102 S HA -0.252 4.218 4.470 -0.000 0.000 0.224 102 S C 2.266 176.863 174.600 -0.005 0.000 1.035 102 S CA 1.553 59.753 58.200 -0.000 0.000 1.018 102 S CB -0.637 62.561 63.200 -0.004 0.000 0.876 102 S HN 0.679 nan 8.310 nan 0.000 0.448 103 A N 1.838 124.657 122.820 -0.001 0.000 1.873 103 A HA -0.070 4.250 4.320 -0.000 0.000 0.218 103 A C 2.412 179.983 177.584 -0.021 0.000 1.193 103 A CA 2.103 54.136 52.037 -0.007 0.000 0.629 103 A CB -1.330 17.673 19.000 0.004 0.000 0.826 103 A HN 0.563 nan 8.150 nan 0.000 0.447 104 A N -0.559 122.253 122.820 -0.013 0.000 1.902 104 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 104 A C 2.244 179.797 177.584 -0.053 0.000 1.181 104 A CA 1.568 53.586 52.037 -0.032 0.000 0.623 104 A CB -0.688 18.312 19.000 0.000 0.000 0.818 104 A HN 0.655 nan 8.150 nan 0.000 0.443 105 L N -0.446 120.761 121.223 -0.027 0.000 2.013 105 L HA -0.266 4.074 4.340 -0.000 0.000 0.212 105 L C 2.053 178.896 176.870 -0.046 0.000 1.073 105 L CA 2.339 57.163 54.840 -0.027 0.000 0.753 105 L CB -0.539 41.514 42.059 -0.010 0.000 0.890 105 L HN 0.354 nan 8.230 nan 0.000 0.432 106 D N 0.024 120.398 120.400 -0.043 0.000 2.103 106 D HA -0.185 4.455 4.640 -0.000 0.000 0.190 106 D C 2.000 178.252 176.300 -0.081 0.000 0.997 106 D CA 1.536 55.507 54.000 -0.048 0.000 0.833 106 D CB -0.799 39.979 40.800 -0.037 0.000 0.961 106 D HN 0.532 nan 8.370 nan 0.000 0.447 107 G N 1.040 109.775 108.800 -0.109 0.000 2.599 107 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.219 107 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.219 107 G C 1.733 176.471 174.900 -0.271 0.000 1.193 107 G CA 2.355 47.343 45.100 -0.187 0.000 0.778 107 G HN 0.456 nan 8.290 nan 0.000 0.589 108 A N 0.905 123.563 122.820 -0.271 0.000 1.873 108 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 108 A C 2.095 179.615 177.584 -0.106 0.000 1.193 108 A CA 2.492 54.387 52.037 -0.236 0.000 0.629 108 A CB -0.928 18.020 19.000 -0.088 0.000 0.826 108 A HN 0.454 nan 8.150 nan 0.000 0.447 109 D N -1.254 119.106 120.400 -0.067 0.000 2.133 109 D HA -0.139 4.501 4.640 -0.000 0.000 0.195 109 D C 1.944 178.225 176.300 -0.033 0.000 0.997 109 D CA 2.127 56.107 54.000 -0.033 0.000 0.840 109 D CB -0.186 40.597 40.800 -0.027 0.000 0.947 109 D HN 0.402 nan 8.370 nan 0.000 0.452 110 T N -0.882 113.640 114.554 -0.054 0.000 2.746 110 T HA -0.217 4.133 4.350 -0.000 0.000 0.267 110 T C 2.200 176.886 174.700 -0.024 0.000 1.039 110 T CA 1.284 63.359 62.100 -0.041 0.000 1.142 110 T CB -0.899 67.938 68.868 -0.052 0.000 0.866 110 T HN 0.416 nan 8.240 nan 0.000 0.444 111 c N 1.253 119.832 118.600 -0.034 0.000 2.413 111 c HA -0.017 4.553 4.570 -0.000 0.000 0.276 111 c C 2.598 176.722 174.090 0.055 0.000 1.248 111 c CA 0.439 56.792 56.329 0.040 0.000 1.742 111 c CB -1.630 40.952 42.510 0.120 0.000 2.017 111 c HN 0.546 nan 8.230 nan 0.000 0.481 112 L N 0.640 121.888 121.223 0.041 0.000 1.989 112 L HA -0.157 4.183 4.340 -0.000 0.000 0.211 112 L C 2.622 179.502 176.870 0.017 0.000 1.071 112 L CA 2.199 57.062 54.840 0.039 0.000 0.749 112 L CB -0.876 41.201 42.059 0.030 0.000 0.890 112 L HN 0.424 nan 8.230 nan 0.000 0.431 113 D N 0.137 120.540 120.400 0.004 0.000 2.088 113 D HA -0.200 4.440 4.640 -0.000 0.000 0.191 113 D C 1.603 177.896 176.300 -0.011 0.000 0.992 113 D CA 1.477 55.474 54.000 -0.005 0.000 0.831 113 D CB -0.400 40.395 40.800 -0.009 0.000 0.973 113 D HN 0.302 nan 8.370 nan 0.000 0.447 114 D N 0.090 120.484 120.400 -0.010 0.000 2.397 114 D HA -0.105 4.535 4.640 -0.000 0.000 0.219 114 D C 1.615 177.887 176.300 -0.046 0.000 0.975 114 D CA 0.299 54.287 54.000 -0.020 0.000 0.940 114 D CB 0.228 41.025 40.800 -0.005 0.000 0.884 114 D HN 0.098 nan 8.370 nan 0.000 0.505 115 V N 0.092 119.985 119.914 -0.036 0.000 3.548 115 V HA -0.045 4.075 4.120 -0.000 0.000 0.279 115 V C 2.044 178.107 176.094 -0.052 0.000 1.446 115 V CA 0.208 62.465 62.300 -0.070 0.000 1.023 115 V CB 0.400 32.210 31.823 -0.022 0.000 0.820 115 V HN 0.160 nan 8.190 nan 0.000 0.438 116 K N 0.104 120.488 120.400 -0.027 0.000 2.025 116 K HA -0.120 4.200 4.320 -0.000 0.000 0.207 116 K C 1.757 178.341 176.600 -0.026 0.000 1.049 116 K CA 0.994 57.270 56.287 -0.018 0.000 0.933 116 K CB -0.361 32.133 32.500 -0.009 0.000 0.714 116 K HN 0.152 nan 8.250 nan 0.000 0.438 117 R N 1.311 121.791 120.500 -0.033 0.000 2.377 117 R HA 0.134 4.474 4.340 -0.000 0.000 0.207 117 R C 0.638 176.912 176.300 -0.043 0.000 1.075 117 R CA 0.294 56.374 56.100 -0.033 0.000 1.035 117 R CB -0.900 29.380 30.300 -0.033 0.000 0.857 117 R HN 0.335 nan 8.270 nan 0.000 0.475 118 L N 1.269 122.456 121.223 -0.060 0.000 2.397 118 L HA 0.142 4.482 4.340 -0.000 0.000 0.271 118 L C 1.760 178.607 176.870 -0.038 0.000 1.148 118 L CA -0.197 54.601 54.840 -0.070 0.000 0.825 118 L CB 0.734 42.722 42.059 -0.119 0.000 1.117 118 L HN -0.055 nan 8.230 nan 0.000 0.456 119 R N 0.797 121.280 120.500 -0.029 0.000 2.189 119 R HA -0.010 4.330 4.340 -0.000 0.000 0.223 119 R C 0.441 176.739 176.300 -0.004 0.000 1.092 119 R CA 0.520 56.612 56.100 -0.013 0.000 0.989 119 R CB 0.059 30.353 30.300 -0.009 0.000 0.876 119 R HN 0.564 nan 8.270 nan 0.000 0.457 120 S N -0.218 115.480 115.700 -0.003 0.000 2.533 120 S HA 0.492 4.962 4.470 -0.000 0.000 0.271 120 S C -1.173 173.446 174.600 0.031 0.000 1.143 120 S CA -0.770 57.441 58.200 0.017 0.000 0.891 120 S CB 1.836 65.052 63.200 0.027 0.000 1.105 120 S HN -0.076 nan 8.310 nan 0.000 0.468 121 V N 2.233 122.182 119.914 0.058 0.000 3.078 121 V HA 0.540 4.660 4.120 -0.000 0.000 0.311 121 V C -0.872 175.305 176.094 0.138 0.000 1.138 121 V CA -1.062 61.307 62.300 0.116 0.000 1.007 121 V CB 1.975 33.845 31.823 0.080 0.000 1.045 121 V HN 0.904 nan 8.190 nan 0.000 0.432 122 D N 1.677 122.201 120.400 0.205 0.000 2.338 122 D HA 0.161 4.801 4.640 -0.000 0.000 0.255 122 D C 1.472 177.816 176.300 0.072 0.000 1.237 122 D CA 0.687 54.746 54.000 0.098 0.000 0.883 122 D CB 1.585 42.402 40.800 0.027 0.000 1.087 122 D HN 0.710 nan 8.370 nan 0.000 0.485 123 S N 2.499 118.226 115.700 0.046 0.000 2.392 123 S HA -0.295 4.175 4.470 -0.000 0.000 0.232 123 S C 2.021 176.637 174.600 0.027 0.000 1.041 123 S CA 1.506 59.728 58.200 0.036 0.000 1.026 123 S CB -0.545 62.669 63.200 0.023 0.000 0.845 123 S HN 0.441 nan 8.310 nan 0.000 0.465 124 S N 1.024 116.730 115.700 0.009 0.000 2.372 124 S HA -0.128 4.341 4.470 -0.000 0.000 0.227 124 S C 1.831 176.429 174.600 -0.005 0.000 1.044 124 S CA 1.718 59.912 58.200 -0.009 0.000 1.050 124 S CB -0.794 62.385 63.200 -0.035 0.000 0.901 124 S HN 0.485 nan 8.310 nan 0.000 0.447 125 V N 1.342 121.262 119.914 0.009 0.000 2.427 125 V HA -0.089 4.031 4.120 -0.000 0.000 0.248 125 V C 2.453 178.598 176.094 0.085 0.000 1.051 125 V CA 1.615 63.935 62.300 0.034 0.000 1.048 125 V CB -0.581 31.295 31.823 0.088 0.000 0.666 125 V HN 0.459 nan 8.190 nan 0.000 0.456 126 V N 0.693 120.656 119.914 0.081 0.000 2.270 126 V HA -0.197 3.923 4.120 -0.000 0.000 0.245 126 V C 2.319 178.451 176.094 0.064 0.000 1.043 126 V CA 2.014 64.361 62.300 0.078 0.000 1.014 126 V CB -0.898 30.963 31.823 0.063 0.000 0.645 126 V HN 0.556 nan 8.190 nan 0.000 0.447 127 N N 1.003 119.731 118.700 0.046 0.000 2.043 127 N HA -0.192 4.548 4.740 -0.000 0.000 0.193 127 N C 1.712 177.249 175.510 0.045 0.000 1.037 127 N CA 1.957 55.029 53.050 0.037 0.000 0.851 127 N CB -0.794 37.708 38.487 0.024 0.000 1.027 127 N HN 0.607 nan 8.380 nan 0.000 0.422 128 N N 0.499 119.224 118.700 0.042 0.000 2.094 128 N HA -0.084 4.656 4.740 -0.000 0.000 0.191 128 N C 1.628 177.204 175.510 0.109 0.000 1.023 128 N CA 1.184 54.264 53.050 0.050 0.000 0.857 128 N CB -0.013 38.476 38.487 0.003 0.000 1.013 128 N HN 0.141 nan 8.380 nan 0.000 0.426 129 S N 0.771 116.560 115.700 0.147 0.000 2.383 129 S HA -0.063 4.407 4.470 -0.000 0.000 0.227 129 S C 1.659 176.319 174.600 0.100 0.000 1.026 129 S CA 1.030 59.341 58.200 0.185 0.000 0.981 129 S CB -0.015 63.299 63.200 0.190 0.000 0.818 129 S HN 0.319 nan 8.310 nan 0.000 0.472 130 K N 0.647 121.091 120.400 0.073 0.000 2.062 130 K HA 0.007 4.327 4.320 -0.000 0.000 0.205 130 K C 2.330 178.957 176.600 0.045 0.000 1.051 130 K CA 1.384 57.700 56.287 0.049 0.000 0.941 130 K CB -0.439 32.084 32.500 0.039 0.000 0.719 130 K HN 0.202 nan 8.250 nan 0.000 0.440 131 T N 1.982 116.565 114.554 0.049 0.000 2.652 131 T HA -0.113 4.237 4.350 -0.000 0.000 0.267 131 T C 1.866 176.595 174.700 0.049 0.000 1.039 131 T CA 1.187 63.312 62.100 0.043 0.000 1.153 131 T CB -0.216 68.675 68.868 0.039 0.000 0.863 131 T HN 0.134 nan 8.240 nan 0.000 0.428 132 I N 0.671 121.283 120.570 0.069 0.000 2.335 132 I HA -0.224 3.946 4.170 -0.000 0.000 0.251 132 I C 2.448 178.594 176.117 0.049 0.000 1.129 132 I CA 1.415 62.759 61.300 0.073 0.000 1.402 132 I CB -0.305 37.768 38.000 0.122 0.000 1.069 132 I HN 0.274 nan 8.210 nan 0.000 0.424 133 K N 0.397 120.821 120.400 0.040 0.000 2.062 133 K HA -0.111 4.209 4.320 -0.000 0.000 0.205 133 K C 1.926 178.540 176.600 0.023 0.000 1.051 133 K CA 1.108 57.409 56.287 0.024 0.000 0.941 133 K CB -0.160 32.352 32.500 0.019 0.000 0.719 133 K HN 0.274 nan 8.250 nan 0.000 0.440 134 N N 1.293 120.009 118.700 0.026 0.000 2.058 134 N HA -0.138 4.602 4.740 -0.000 0.000 0.191 134 N C 1.930 177.455 175.510 0.024 0.000 1.037 134 N CA 1.163 54.226 53.050 0.022 0.000 0.848 134 N CB -0.393 38.107 38.487 0.022 0.000 1.021 134 N HN 0.085 nan 8.380 nan 0.000 0.422 135 L N 0.559 121.800 121.223 0.029 0.000 1.971 135 L HA -0.243 4.097 4.340 -0.000 0.000 0.215 135 L C 2.602 179.491 176.870 0.031 0.000 1.072 135 L CA 1.183 56.042 54.840 0.032 0.000 0.758 135 L CB -0.715 41.367 42.059 0.039 0.000 0.889 135 L HN 0.224 nan 8.230 nan 0.000 0.433 136 C N 0.172 119.491 119.300 0.032 0.000 2.403 136 C HA -0.171 4.289 4.460 -0.000 0.000 0.279 136 C C 2.884 177.887 174.990 0.021 0.000 1.269 136 C CA 0.883 59.917 59.018 0.028 0.000 1.774 136 C CB -1.706 26.047 27.740 0.023 0.000 1.993 136 C HN 0.753 nan 8.230 nan 0.000 0.496 137 G N 0.460 109.270 108.800 0.018 0.000 2.421 137 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.216 137 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.216 137 G C 1.433 176.341 174.900 0.013 0.000 1.171 137 G CA 0.900 46.008 45.100 0.013 0.000 0.775 137 G HN 0.545 nan 8.290 nan 0.000 0.543 138 I N 1.489 122.069 120.570 0.016 0.000 2.127 138 I HA -0.224 3.946 4.170 -0.000 0.000 0.241 138 I C 3.348 179.474 176.117 0.016 0.000 1.075 138 I CA 1.100 62.410 61.300 0.015 0.000 1.334 138 I CB -0.413 37.598 38.000 0.019 0.000 1.040 138 I HN 0.249 nan 8.210 nan 0.000 0.405 139 A N 1.157 123.990 122.820 0.022 0.000 1.917 139 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 139 A C 2.331 179.924 177.584 0.014 0.000 1.182 139 A CA 1.647 53.698 52.037 0.023 0.000 0.633 139 A CB -0.979 18.042 19.000 0.036 0.000 0.819 139 A HN 0.398 nan 8.150 nan 0.000 0.448 140 L N -0.687 120.543 121.223 0.012 0.000 2.012 140 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 140 L C 2.584 179.455 176.870 0.001 0.000 1.073 140 L CA 1.425 56.268 54.840 0.005 0.000 0.748 140 L CB -0.718 41.343 42.059 0.004 0.000 0.891 140 L HN 0.279 nan 8.230 nan 0.000 0.431 141 V N 0.296 120.211 119.914 0.002 0.000 2.220 141 V HA -0.341 3.779 4.120 -0.000 0.000 0.246 141 V C 2.330 178.423 176.094 -0.002 0.000 1.049 141 V CA 2.206 64.506 62.300 0.000 0.000 1.003 141 V CB -0.432 31.392 31.823 0.002 0.000 0.634 141 V HN 0.293 nan 8.190 nan 0.000 0.444 142 I N 1.252 121.822 120.570 0.001 0.000 2.087 142 I HA -0.354 3.816 4.170 -0.000 0.000 0.240 142 I C 2.785 178.898 176.117 -0.007 0.000 1.054 142 I CA 2.265 63.564 61.300 -0.002 0.000 1.311 142 I CB -0.764 37.237 38.000 0.002 0.000 1.024 142 I HN 0.553 nan 8.210 nan 0.000 0.402 143 S N 1.233 116.930 115.700 -0.006 0.000 2.392 143 S HA -0.256 4.214 4.470 -0.000 0.000 0.232 143 S C 1.750 176.340 174.600 -0.017 0.000 1.041 143 S CA 1.853 60.045 58.200 -0.013 0.000 1.026 143 S CB -0.722 62.471 63.200 -0.011 0.000 0.845 143 S HN 0.437 nan 8.310 nan 0.000 0.465 144 N N 1.886 120.578 118.700 -0.014 0.000 2.244 144 N HA 0.094 4.834 4.740 -0.000 0.000 0.183 144 N C 1.598 177.099 175.510 -0.014 0.000 1.016 144 N CA 1.545 54.586 53.050 -0.015 0.000 0.866 144 N CB -0.525 37.954 38.487 -0.012 0.000 0.980 144 N HN 0.604 nan 8.380 nan 0.000 0.430 145 M N -0.011 119.582 119.600 -0.012 0.000 2.595 145 M HA 0.069 4.549 4.480 -0.000 0.000 0.248 145 M C 0.046 176.337 176.300 -0.014 0.000 1.119 145 M CA 0.210 55.503 55.300 -0.012 0.000 1.079 145 M CB 0.256 32.851 32.600 -0.009 0.000 1.472 145 M HN -0.084 nan 8.290 nan 0.000 0.501 146 L N 2.157 123.369 121.223 -0.017 0.000 2.490 146 L HA 0.138 4.478 4.340 -0.000 0.000 0.274 146 L C -1.968 174.891 176.870 -0.019 0.000 1.201 146 L CA -1.033 53.795 54.840 -0.020 0.000 0.869 146 L CB -0.399 41.646 42.059 -0.024 0.000 1.123 146 L HN -0.139 nan 8.230 nan 0.000 0.484 147 P HA 0.155 nan 4.420 nan 0.000 0.264 147 P C -0.285 177.004 177.300 -0.018 0.000 1.193 147 P CA -0.117 62.973 63.100 -0.017 0.000 0.763 147 P CB 0.651 32.341 31.700 -0.016 0.000 0.810 148 R N 2.482 122.971 120.500 -0.018 0.000 2.549 148 R HA 0.291 4.631 4.340 -0.000 0.000 0.259 148 R C 0.774 177.065 176.300 -0.016 0.000 1.095 148 R CA -0.496 55.592 56.100 -0.019 0.000 1.148 148 R CB 0.196 30.484 30.300 -0.020 0.000 1.181 148 R HN 0.457 nan 8.270 nan 0.000 0.571 149 N N 0.000 118.690 118.700 -0.017 0.000 1.763 149 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 149 N CA 0.000 53.042 53.050 -0.014 0.000 0.885 149 N CB 0.000 38.479 38.487 -0.014 0.000 1.341 149 N HN 0.000 nan 8.380 nan 0.000 0.667