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 2byn_1_E DATA FIRST_RESID -5 DATA SEQUENCE DDDDKLHSQA NLMRLKSDLF NRSPMYPGPT KDDPLTVTLG FTLQDIVKAD DATA SEQUENCE SSTNEVDLVY YEQQRWKLNS LMWDPNEYGN ITDFRTSAAD IWTPDITAYS DATA SEQUENCE STRPVQVLSP QIAVVTHDGS VMFIPAQRLS FMcDPTGVDS EEGATcAVKF DATA SEQUENCE GSWVYSGFEI DLKTDTDQVD LSSYYASSKY EILSATQTRQ VQHYSCCPEP DATA SEQUENCE YIDVNLVVKF RERR 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 -5 D HA 0.000 nan 4.640 nan 0.000 0.175 -5 D C 0.000 176.318 176.300 0.030 0.000 2.045 -5 D CA 0.000 54.012 54.000 0.021 0.000 0.868 -5 D CB 0.000 40.809 40.800 0.015 0.000 0.688 -4 D N 1.271 121.687 120.400 0.028 0.000 2.117 -4 D HA -0.135 4.505 4.640 -0.001 0.000 0.197 -4 D C 1.451 177.777 176.300 0.044 0.000 0.987 -4 D CA 1.240 55.257 54.000 0.028 0.000 0.829 -4 D CB 0.000 40.811 40.800 0.018 0.000 0.961 -4 D HN 0.194 nan 8.370 nan 0.000 0.460 -3 D N 0.300 120.739 120.400 0.065 0.000 2.183 -3 D HA -0.105 4.535 4.640 -0.001 0.000 0.203 -3 D C 1.228 177.684 176.300 0.260 0.000 0.969 -3 D CA 0.722 54.797 54.000 0.125 0.000 0.842 -3 D CB -0.006 40.873 40.800 0.131 0.000 0.957 -3 D HN 0.017 nan 8.370 nan 0.000 0.484 -2 D N -0.261 120.230 120.400 0.152 0.000 2.144 -2 D HA -0.062 4.577 4.640 -0.001 0.000 0.200 -2 D C 1.938 178.312 176.300 0.124 0.000 0.978 -2 D CA 0.901 54.973 54.000 0.121 0.000 0.833 -2 D CB 0.108 40.925 40.800 0.029 0.000 0.961 -2 D HN 0.175 nan 8.370 nan 0.000 0.470 -1 K N -0.047 120.402 120.400 0.081 0.000 2.148 -1 K HA -0.019 4.301 4.320 -0.001 0.000 0.204 -1 K C 2.052 178.680 176.600 0.047 0.000 1.050 -1 K CA 0.406 56.725 56.287 0.054 0.000 0.942 -1 K CB -0.032 32.487 32.500 0.033 0.000 0.724 -1 K HN 0.139 nan 8.250 nan 0.000 0.446 0 L N 0.130 121.380 121.223 0.044 0.000 2.017 0 L HA -0.229 4.110 4.340 -0.001 0.000 0.208 0 L C 2.157 178.998 176.870 -0.049 0.000 1.073 0 L CA 1.542 56.368 54.840 -0.024 0.000 0.745 0 L CB -0.354 41.660 42.059 -0.075 0.000 0.894 0 L HN 0.271 nan 8.230 nan 0.000 0.432 1 H N -1.414 117.650 119.070 -0.011 0.000 2.387 1 H HA -0.155 4.401 4.556 -0.000 0.000 0.299 1 H C 2.523 177.845 175.328 -0.011 0.000 1.090 1 H CA 1.593 57.634 56.048 -0.012 0.000 1.332 1 H CB -0.088 29.668 29.762 -0.010 0.000 1.386 1 H HN 0.403 nan 8.280 nan 0.000 0.516 2 S N 0.351 116.121 115.700 0.118 0.000 2.345 2 S HA -0.220 4.250 4.470 -0.001 0.000 0.219 2 S C 2.002 176.615 174.600 0.022 0.000 1.031 2 S CA 1.158 59.397 58.200 0.064 0.000 0.984 2 S CB -0.214 63.018 63.200 0.054 0.000 0.874 2 S HN 0.462 nan 8.310 nan 0.000 0.451 3 Q N 1.216 121.019 119.800 0.006 0.000 2.077 3 Q HA -0.098 4.241 4.340 -0.001 0.000 0.206 3 Q C 2.630 178.602 176.000 -0.045 0.000 0.989 3 Q CA 1.798 57.587 55.803 -0.024 0.000 0.853 3 Q CB -0.665 28.058 28.738 -0.025 0.000 0.907 3 Q HN 0.803 nan 8.270 nan 0.000 0.418 4 A N 1.107 123.901 122.820 -0.043 0.000 1.933 4 A HA -0.215 4.105 4.320 -0.001 0.000 0.218 4 A C 1.776 179.337 177.584 -0.039 0.000 1.175 4 A CA 1.558 53.562 52.037 -0.056 0.000 0.628 4 A CB -0.453 18.498 19.000 -0.082 0.000 0.814 4 A HN 0.299 nan 8.150 nan 0.000 0.444 5 N N -0.328 118.368 118.700 -0.007 0.000 2.142 5 N HA -0.113 4.627 4.740 -0.001 0.000 0.186 5 N C 1.620 177.103 175.510 -0.044 0.000 1.023 5 N CA 1.411 54.475 53.050 0.024 0.000 0.852 5 N CB -0.493 38.030 38.487 0.061 0.000 0.998 5 N HN 0.411 nan 8.380 nan 0.000 0.424 6 L N 1.222 122.378 121.223 -0.111 0.000 1.988 6 L HA 0.017 4.357 4.340 -0.001 0.000 0.207 6 L C 2.200 178.880 176.870 -0.317 0.000 1.071 6 L CA 1.445 56.134 54.840 -0.251 0.000 0.744 6 L CB -0.771 41.174 42.059 -0.190 0.000 0.893 6 L HN 0.094 nan 8.230 nan 0.000 0.433 7 M N -1.004 118.475 119.600 -0.201 0.000 2.108 7 M HA -0.287 4.192 4.480 -0.001 0.000 0.257 7 M C 2.467 178.653 176.300 -0.190 0.000 1.071 7 M CA 1.879 57.071 55.300 -0.180 0.000 1.093 7 M CB -0.464 32.072 32.600 -0.107 0.000 1.345 7 M HN 0.255 nan 8.290 nan 0.000 0.403 8 R N 0.362 120.777 120.500 -0.142 0.000 2.092 8 R HA -0.149 4.191 4.340 -0.001 0.000 0.231 8 R C 2.150 178.347 176.300 -0.172 0.000 1.119 8 R CA 1.228 57.274 56.100 -0.090 0.000 0.970 8 R CB -0.335 29.974 30.300 0.014 0.000 0.864 8 R HN 0.292 nan 8.270 nan 0.000 0.440 9 L N 1.679 122.684 121.223 -0.364 0.000 2.017 9 L HA -0.156 4.183 4.340 -0.001 0.000 0.208 9 L C 1.784 178.147 176.870 -0.845 0.000 1.073 9 L CA 1.910 56.231 54.840 -0.863 0.000 0.745 9 L CB -0.351 40.957 42.059 -1.251 0.000 0.894 9 L HN -0.010 nan 8.230 nan 0.000 0.432 10 K N -0.852 119.042 120.400 -0.843 0.000 2.147 10 K HA -0.142 4.177 4.320 -0.001 0.000 0.205 10 K C 2.291 178.535 176.600 -0.593 0.000 1.049 10 K CA 1.438 57.170 56.287 -0.925 0.000 0.936 10 K CB -0.286 31.823 32.500 -0.652 0.000 0.722 10 K HN 0.526 nan 8.250 nan 0.000 0.446 11 S N 1.132 116.635 115.700 -0.329 0.000 2.406 11 S HA -0.106 4.364 4.470 -0.001 0.000 0.224 11 S C 1.351 175.872 174.600 -0.132 0.000 1.030 11 S CA 1.092 59.205 58.200 -0.146 0.000 0.958 11 S CB -0.059 63.091 63.200 -0.084 0.000 0.811 11 S HN 0.134 nan 8.310 nan 0.000 0.489 12 D N 1.550 121.844 120.400 -0.176 0.000 2.144 12 D HA 0.020 4.660 4.640 -0.001 0.000 0.200 12 D C 1.892 178.112 176.300 -0.133 0.000 0.978 12 D CA 0.935 54.873 54.000 -0.103 0.000 0.833 12 D CB -0.266 40.514 40.800 -0.033 0.000 0.961 12 D HN 0.392 nan 8.370 nan 0.000 0.470 13 L N -0.858 120.178 121.223 -0.312 0.000 2.049 13 L HA -0.034 4.305 4.340 -0.001 0.000 0.203 13 L C 2.092 178.928 176.870 -0.057 0.000 1.074 13 L CA 0.792 55.472 54.840 -0.267 0.000 0.749 13 L CB -0.352 41.377 42.059 -0.549 0.000 0.907 13 L HN 0.032 nan 8.230 nan 0.000 0.439 14 F N 0.310 120.260 119.950 -0.001 0.000 2.050 14 F HA -0.063 4.463 4.527 -0.001 0.000 0.284 14 F C 1.508 177.326 175.800 0.030 0.000 1.194 14 F CA -0.456 57.561 58.000 0.029 0.000 1.131 14 F CB -0.608 38.402 39.000 0.016 0.000 1.009 14 F HN 0.145 nan 8.300 nan 0.000 0.487 15 N N 1.491 120.318 118.700 0.212 0.000 2.237 15 N HA -0.061 4.679 4.740 -0.001 0.000 0.222 15 N C -0.555 175.006 175.510 0.084 0.000 1.311 15 N CA -0.153 52.967 53.050 0.116 0.000 0.880 15 N CB -0.105 38.428 38.487 0.077 0.000 1.106 15 N HN 0.170 nan 8.380 nan 0.000 0.435 16 R N -1.071 119.469 120.500 0.066 0.000 2.080 16 R HA -0.144 4.196 4.340 -0.001 0.000 0.362 16 R C -0.675 175.668 176.300 0.071 0.000 1.156 16 R CA 0.737 56.870 56.100 0.056 0.000 0.964 16 R CB -2.212 28.110 30.300 0.038 0.000 2.865 16 R HN 0.796 nan 8.270 nan 0.000 0.490 17 S N -0.768 114.977 115.700 0.076 0.000 3.866 17 S HA -0.124 4.346 4.470 -0.001 0.000 0.427 17 S C -1.193 173.480 174.600 0.122 0.000 0.891 17 S CA 0.530 58.784 58.200 0.091 0.000 1.275 17 S CB -0.932 62.322 63.200 0.089 0.000 0.872 17 S HN 0.614 nan 8.310 nan 0.000 0.562 18 P HA 0.211 nan 4.420 nan 0.000 0.312 18 P C 0.602 177.990 177.300 0.146 0.000 1.307 18 P CA -0.731 62.450 63.100 0.136 0.000 0.738 18 P CB 0.257 32.020 31.700 0.104 0.000 1.422 19 M N -0.424 119.259 119.600 0.138 0.000 2.290 19 M HA -0.186 4.294 4.480 -0.001 0.000 0.459 19 M C 0.218 176.623 176.300 0.176 0.000 1.487 19 M CA 0.877 56.273 55.300 0.160 0.000 0.793 19 M CB -1.065 31.606 32.600 0.119 0.000 2.031 19 M HN 0.314 nan 8.290 nan 0.000 0.525 20 Y N 8.283 128.636 120.300 0.089 0.000 2.465 20 Y HA 0.196 4.746 4.550 -0.001 0.000 0.331 20 Y C -1.497 174.402 175.900 -0.003 0.000 1.102 20 Y CA -1.640 56.473 58.100 0.021 0.000 1.358 20 Y CB 0.632 39.091 38.460 -0.001 0.000 1.213 20 Y HN 0.464 nan 8.280 nan 0.000 0.525 21 P HA 0.234 nan 4.420 nan 0.000 0.255 21 P C 0.181 177.161 177.300 -0.533 0.000 1.357 21 P CA 0.922 63.826 63.100 -0.327 0.000 0.839 21 P CB -0.182 31.407 31.700 -0.186 0.000 1.356 22 G N 1.431 109.401 108.800 -1.384 0.000 2.756 22 G HA2 -0.114 3.846 3.960 -0.001 0.000 0.678 22 G HA3 -0.114 3.846 3.960 -0.001 0.000 0.678 22 G C -3.122 171.119 174.900 -1.099 0.000 1.349 22 G CA -0.868 43.406 45.100 -1.376 0.000 0.847 22 G HN 0.105 nan 8.290 nan 0.000 0.548 23 P HA 0.449 nan 4.420 nan 0.000 0.272 23 P C 0.322 177.480 177.300 -0.237 0.000 1.223 23 P CA 0.688 63.521 63.100 -0.444 0.000 0.784 23 P CB 1.218 32.625 31.700 -0.487 0.000 0.923 24 T N -2.892 111.596 114.554 -0.111 0.000 2.838 24 T HA 0.344 4.694 4.350 -0.001 0.000 0.292 24 T C 1.218 175.919 174.700 0.001 0.000 1.113 24 T CA -0.852 61.242 62.100 -0.011 0.000 1.008 24 T CB 1.509 70.363 68.868 -0.023 0.000 1.259 24 T HN 0.427 nan 8.240 nan 0.000 0.520 25 K N 0.254 120.667 120.400 0.021 0.000 2.103 25 K HA -0.151 4.168 4.320 -0.001 0.000 0.207 25 K C 0.817 177.383 176.600 -0.057 0.000 1.048 25 K CA 1.783 58.059 56.287 -0.019 0.000 0.930 25 K CB -0.384 32.079 32.500 -0.061 0.000 0.716 25 K HN 0.488 nan 8.250 nan 0.000 0.444 26 D N 0.862 121.236 120.400 -0.043 0.000 2.249 26 D HA -0.066 4.574 4.640 -0.001 0.000 0.205 26 D C 0.004 176.287 176.300 -0.027 0.000 0.962 26 D CA 0.995 54.971 54.000 -0.040 0.000 0.860 26 D CB 0.050 40.831 40.800 -0.031 0.000 0.955 26 D HN 0.274 nan 8.370 nan 0.000 0.505 27 D N 0.625 121.011 120.400 -0.024 0.000 2.502 27 D HA 0.170 4.809 4.640 -0.001 0.000 0.301 27 D C -2.587 173.698 176.300 -0.025 0.000 1.202 27 D CA -2.139 51.853 54.000 -0.013 0.000 0.878 27 D CB 1.162 41.965 40.800 0.005 0.000 1.062 27 D HN -0.065 nan 8.370 nan 0.000 0.499 28 P HA 0.319 nan 4.420 nan 0.000 0.276 28 P C -0.872 176.414 177.300 -0.024 0.000 1.261 28 P CA -0.802 62.283 63.100 -0.025 0.000 0.800 28 P CB 1.472 33.175 31.700 0.006 0.000 1.066 29 L N 0.296 121.499 121.223 -0.032 0.000 2.401 29 L HA 0.505 4.845 4.340 -0.001 0.000 0.266 29 L C -0.702 176.191 176.870 0.038 0.000 0.991 29 L CA -0.127 54.708 54.840 -0.007 0.000 0.818 29 L CB 2.041 44.053 42.059 -0.077 0.000 1.321 29 L HN 0.277 nan 8.230 nan 0.000 0.413 30 T N 3.381 117.983 114.554 0.081 0.000 2.758 30 T HA 0.597 4.947 4.350 -0.001 0.000 0.285 30 T C -0.682 174.116 174.700 0.164 0.000 0.981 30 T CA -0.389 61.770 62.100 0.100 0.000 0.965 30 T CB 1.262 70.177 68.868 0.079 0.000 0.927 30 T HN 0.311 nan 8.240 nan 0.000 0.448 31 V N 4.113 124.121 119.914 0.156 0.000 2.370 31 V HA 0.330 4.449 4.120 -0.001 0.000 0.283 31 V C 0.562 176.741 176.094 0.142 0.000 1.023 31 V CA -0.745 61.679 62.300 0.207 0.000 0.857 31 V CB 1.336 33.260 31.823 0.168 0.000 0.985 31 V HN 0.937 nan 8.190 nan 0.000 0.443 32 T N 7.302 121.938 114.554 0.138 0.000 2.780 32 T HA 0.568 4.917 4.350 -0.001 0.000 0.294 32 T C -0.177 174.541 174.700 0.030 0.000 0.949 32 T CA -0.057 62.083 62.100 0.067 0.000 1.074 32 T CB 0.305 69.200 68.868 0.045 0.000 0.910 32 T HN 0.345 nan 8.240 nan 0.000 0.501 33 L N 2.614 123.822 121.223 -0.025 0.000 2.334 33 L HA 0.842 5.181 4.340 -0.001 0.000 0.276 33 L C 0.597 177.348 176.870 -0.198 0.000 1.014 33 L CA -0.839 53.910 54.840 -0.151 0.000 0.815 33 L CB 1.974 43.939 42.059 -0.156 0.000 1.268 33 L HN 0.768 nan 8.230 nan 0.000 0.428 34 G N 1.420 109.999 108.800 -0.369 0.000 2.746 34 G HA2 0.669 4.628 3.960 -0.001 0.000 0.297 34 G HA3 0.669 4.628 3.960 -0.001 0.000 0.297 34 G C -1.764 172.807 174.900 -0.549 0.000 1.426 34 G CA -0.341 44.583 45.100 -0.294 0.000 0.989 34 G HN 0.221 nan 8.290 nan 0.000 0.520 35 F N 0.443 120.303 119.950 -0.149 0.000 2.480 35 F HA 0.600 5.127 4.527 -0.001 0.000 0.329 35 F C 0.571 176.326 175.800 -0.074 0.000 1.091 35 F CA -0.577 57.321 58.000 -0.171 0.000 0.972 35 F CB 2.991 41.794 39.000 -0.329 0.000 1.150 35 F HN 0.227 nan 8.300 nan 0.000 0.467 36 T N 4.548 119.185 114.554 0.139 0.000 2.893 36 T HA 0.330 4.679 4.350 -0.001 0.000 0.324 36 T C -0.858 173.858 174.700 0.027 0.000 1.082 36 T CA -0.394 61.745 62.100 0.065 0.000 0.983 36 T CB 0.528 69.431 68.868 0.058 0.000 1.005 36 T HN 0.326 nan 8.240 nan 0.000 0.475 37 L N 3.915 125.185 121.223 0.078 0.000 2.315 37 L HA 0.351 4.690 4.340 -0.001 0.000 0.283 37 L C 1.169 178.125 176.870 0.143 0.000 1.089 37 L CA 0.488 55.408 54.840 0.134 0.000 0.833 37 L CB 0.740 42.886 42.059 0.145 0.000 1.170 37 L HN 0.618 nan 8.230 nan 0.000 0.442 38 Q N 1.810 121.598 119.800 -0.021 0.000 2.324 38 Q HA 0.153 4.493 4.340 -0.001 0.000 0.207 38 Q C -0.501 175.291 176.000 -0.347 0.000 0.928 38 Q CA 0.466 56.158 55.803 -0.184 0.000 0.890 38 Q CB 0.752 29.304 28.738 -0.311 0.000 1.001 38 Q HN 0.724 nan 8.270 nan 0.000 0.517 39 D N -1.047 119.250 120.400 -0.170 0.000 2.787 39 D HA 0.252 4.892 4.640 -0.001 0.000 0.215 39 D C -1.564 174.790 176.300 0.090 0.000 1.246 39 D CA -0.352 53.530 54.000 -0.197 0.000 0.798 39 D CB 1.416 42.124 40.800 -0.153 0.000 1.649 39 D HN -0.046 nan 8.370 nan 0.000 0.507 40 I N 3.933 124.634 120.570 0.217 0.000 2.291 40 I HA 0.158 4.328 4.170 -0.001 0.000 0.290 40 I C 1.321 177.552 176.117 0.191 0.000 1.050 40 I CA -0.525 60.844 61.300 0.115 0.000 1.245 40 I CB 1.482 39.449 38.000 -0.054 0.000 1.405 40 I HN 0.274 nan 8.210 nan 0.000 0.478 41 V N 5.283 125.263 119.914 0.110 0.000 2.446 41 V HA 0.027 4.147 4.120 -0.001 0.000 0.244 41 V C 0.850 177.056 176.094 0.187 0.000 1.039 41 V CA 1.266 63.641 62.300 0.126 0.000 1.045 41 V CB -0.289 31.565 31.823 0.052 0.000 0.681 41 V HN 0.661 nan 8.190 nan 0.000 0.459 42 K N -0.550 119.922 120.400 0.121 0.000 2.527 42 K HA 0.677 4.997 4.320 -0.001 0.000 0.260 42 K C -1.816 174.781 176.600 -0.005 0.000 0.937 42 K CA -0.312 56.051 56.287 0.127 0.000 0.826 42 K CB 2.392 34.936 32.500 0.073 0.000 1.359 42 K HN 0.149 nan 8.250 nan 0.000 0.434 43 A N 2.756 125.593 122.820 0.028 0.000 2.411 43 A HA 0.305 4.625 4.320 -0.001 0.000 0.285 43 A C -1.599 176.005 177.584 0.034 0.000 1.129 43 A CA -0.603 51.405 52.037 -0.048 0.000 0.736 43 A CB 1.134 20.056 19.000 -0.129 0.000 1.186 43 A HN 0.620 nan 8.150 nan 0.000 0.445 44 D N 2.589 122.986 120.400 -0.005 0.000 2.427 44 D HA 0.292 4.932 4.640 -0.001 0.000 0.226 44 D C 1.128 177.425 176.300 -0.004 0.000 1.076 44 D CA 0.278 54.282 54.000 0.007 0.000 0.849 44 D CB 1.249 42.046 40.800 -0.006 0.000 1.052 44 D HN 0.403 nan 8.370 nan 0.000 0.515 45 S N 1.268 116.976 115.700 0.014 0.000 2.593 45 S HA -0.079 4.390 4.470 -0.001 0.000 0.217 45 S C 1.611 176.210 174.600 -0.000 0.000 0.966 45 S CA 0.385 58.588 58.200 0.005 0.000 0.914 45 S CB -0.106 63.104 63.200 0.016 0.000 0.776 45 S HN 0.332 nan 8.310 nan 0.000 0.523 46 S N 1.526 117.227 115.700 0.001 0.000 2.478 46 S HA -0.017 4.452 4.470 -0.001 0.000 0.222 46 S C 1.647 176.242 174.600 -0.008 0.000 1.008 46 S CA 0.791 58.990 58.200 -0.001 0.000 0.928 46 S CB -0.621 62.581 63.200 0.003 0.000 0.781 46 S HN 0.712 nan 8.310 nan 0.000 0.518 47 T N -2.509 112.036 114.554 -0.015 0.000 2.975 47 T HA 0.287 4.636 4.350 -0.001 0.000 0.261 47 T C 0.064 174.741 174.700 -0.038 0.000 0.984 47 T CA -0.109 61.977 62.100 -0.023 0.000 0.911 47 T CB -0.396 68.458 68.868 -0.023 0.000 1.127 47 T HN 0.211 nan 8.240 nan 0.000 0.514 48 N N 2.158 120.831 118.700 -0.045 0.000 2.708 48 N HA -0.122 4.618 4.740 -0.001 0.000 0.255 48 N C -1.019 174.419 175.510 -0.120 0.000 1.046 48 N CA 0.805 53.813 53.050 -0.071 0.000 0.715 48 N CB -1.329 37.124 38.487 -0.056 0.000 0.895 48 N HN 0.765 nan 8.380 nan 0.000 0.545 49 E N -0.589 119.534 120.200 -0.129 0.000 2.222 49 E HA 0.634 4.984 4.350 -0.001 0.000 0.267 49 E C -0.548 175.923 176.600 -0.215 0.000 0.884 49 E CA -0.856 55.432 56.400 -0.185 0.000 0.764 49 E CB 2.289 31.929 29.700 -0.100 0.000 1.169 49 E HN -0.027 nan 8.360 nan 0.000 0.413 50 V N 2.427 122.115 119.914 -0.377 0.000 2.680 50 V HA 0.301 4.421 4.120 -0.001 0.000 0.309 50 V C -0.956 175.069 176.094 -0.115 0.000 1.052 50 V CA -0.896 61.227 62.300 -0.295 0.000 0.908 50 V CB 2.106 33.683 31.823 -0.410 0.000 1.001 50 V HN 0.637 nan 8.190 nan 0.000 0.431 51 D N 4.108 124.495 120.400 -0.023 0.000 2.344 51 D HA 0.618 5.258 4.640 -0.001 0.000 0.239 51 D C -0.636 175.715 176.300 0.085 0.000 1.064 51 D CA -0.017 54.023 54.000 0.066 0.000 0.829 51 D CB 1.590 42.410 40.800 0.034 0.000 1.129 51 D HN 0.291 nan 8.370 nan 0.000 0.506 52 L N 1.403 122.723 121.223 0.161 0.000 2.346 52 L HA 0.622 4.961 4.340 -0.001 0.000 0.274 52 L C -0.433 176.478 176.870 0.068 0.000 1.007 52 L CA -1.242 53.694 54.840 0.160 0.000 0.818 52 L CB 2.006 44.237 42.059 0.286 0.000 1.284 52 L HN -0.031 nan 8.230 nan 0.000 0.424 53 V N 2.944 122.870 119.914 0.020 0.000 2.417 53 V HA 0.524 4.644 4.120 -0.001 0.000 0.291 53 V C -0.891 175.169 176.094 -0.058 0.000 1.024 53 V CA -0.498 61.732 62.300 -0.116 0.000 0.861 53 V CB 1.222 32.979 31.823 -0.109 0.000 0.985 53 V HN 0.676 nan 8.190 nan 0.000 0.436 54 Y N 2.614 122.902 120.300 -0.020 0.000 2.655 54 Y HA 0.729 5.279 4.550 -0.001 0.000 0.336 54 Y C -1.529 174.414 175.900 0.072 0.000 1.154 54 Y CA -2.123 55.944 58.100 -0.056 0.000 1.055 54 Y CB 1.328 39.827 38.460 0.064 0.000 1.295 54 Y HN 0.486 nan 8.280 nan 0.000 0.465 55 Y N 0.840 121.284 120.300 0.241 0.000 2.331 55 Y HA 0.366 4.916 4.550 -0.000 0.000 0.338 55 Y C -0.060 175.890 175.900 0.082 0.000 0.976 55 Y CA -1.009 57.144 58.100 0.087 0.000 1.137 55 Y CB 1.792 40.254 38.460 0.002 0.000 1.172 55 Y HN 0.640 nan 8.280 nan 0.000 0.478 56 E N 4.486 124.768 120.200 0.137 0.000 2.055 56 E HA 0.083 4.432 4.350 -0.001 0.000 0.274 56 E C -0.942 175.486 176.600 -0.287 0.000 0.949 56 E CA -0.599 55.640 56.400 -0.269 0.000 0.775 56 E CB 0.928 30.490 29.700 -0.230 0.000 1.097 56 E HN 0.649 nan 8.360 nan 0.000 0.404 57 Q N 3.920 123.538 119.800 -0.303 0.000 2.295 57 Q HA 0.112 4.451 4.340 -0.001 0.000 0.259 57 Q C -0.956 174.954 176.000 -0.151 0.000 0.976 57 Q CA -0.057 55.635 55.803 -0.185 0.000 0.923 57 Q CB 0.837 29.498 28.738 -0.128 0.000 1.185 57 Q HN 0.534 nan 8.270 nan 0.000 0.410 58 Q N 3.420 123.210 119.800 -0.016 0.000 2.353 58 Q HA 0.555 4.895 4.340 -0.001 0.000 0.268 58 Q C -1.115 175.016 176.000 0.219 0.000 1.045 58 Q CA -0.652 55.252 55.803 0.168 0.000 0.811 58 Q CB 2.559 31.518 28.738 0.369 0.000 1.305 58 Q HN 0.449 nan 8.270 nan 0.000 0.447 59 R N 2.054 122.706 120.500 0.254 0.000 2.564 59 R HA 0.546 4.885 4.340 -0.001 0.000 0.284 59 R C -1.879 174.605 176.300 0.306 0.000 1.031 59 R CA -0.452 55.706 56.100 0.097 0.000 0.904 59 R CB 1.454 31.755 30.300 0.001 0.000 1.199 59 R HN 0.765 nan 8.270 nan 0.000 0.443 60 W N 2.014 123.338 121.300 0.040 0.000 2.988 60 W HA 0.578 5.237 4.660 -0.001 0.000 0.355 60 W C -1.882 174.635 176.519 -0.004 0.000 1.233 60 W CA -0.990 56.380 57.345 0.040 0.000 1.176 60 W CB 1.006 30.535 29.460 0.115 0.000 1.477 60 W HN 0.238 nan 8.180 nan 0.000 0.582 61 K N 1.888 122.381 120.400 0.155 0.000 2.507 61 K HA 0.582 4.902 4.320 -0.001 0.000 0.251 61 K C -1.859 174.766 176.600 0.041 0.000 0.943 61 K CA -0.638 55.641 56.287 -0.013 0.000 0.794 61 K CB 1.582 34.054 32.500 -0.047 0.000 1.188 61 K HN 0.733 nan 8.250 nan 0.000 0.428 62 L N 4.270 125.473 121.223 -0.032 0.000 2.341 62 L HA 0.349 4.689 4.340 -0.001 0.000 0.278 62 L C 1.032 177.853 176.870 -0.081 0.000 1.005 62 L CA -0.645 54.135 54.840 -0.101 0.000 0.818 62 L CB 1.754 43.687 42.059 -0.210 0.000 1.259 62 L HN 0.791 nan 8.230 nan 0.000 0.418 63 N N 0.554 119.214 118.700 -0.066 0.000 2.205 63 N HA -0.190 4.549 4.740 -0.001 0.000 0.186 63 N C 1.635 177.141 175.510 -0.006 0.000 1.015 63 N CA 1.323 54.354 53.050 -0.031 0.000 0.862 63 N CB 0.126 38.605 38.487 -0.013 0.000 0.986 63 N HN 0.719 nan 8.380 nan 0.000 0.429 64 S N 0.610 116.295 115.700 -0.024 0.000 2.474 64 S HA 0.002 4.471 4.470 -0.001 0.000 0.235 64 S C 1.505 176.147 174.600 0.069 0.000 0.997 64 S CA 0.578 58.793 58.200 0.024 0.000 0.949 64 S CB -0.199 63.009 63.200 0.014 0.000 0.766 64 S HN 0.276 nan 8.310 nan 0.000 0.517 65 L N 0.320 121.579 121.223 0.059 0.000 2.628 65 L HA 0.382 4.722 4.340 -0.001 0.000 0.229 65 L C 0.471 177.469 176.870 0.214 0.000 1.137 65 L CA -0.158 54.771 54.840 0.149 0.000 0.909 65 L CB -0.249 41.879 42.059 0.114 0.000 1.137 65 L HN 0.277 nan 8.230 nan 0.000 0.470 66 M N 0.160 119.832 119.600 0.120 0.000 2.250 66 M HA 0.260 4.739 4.480 -0.001 0.000 0.344 66 M C -0.674 175.787 176.300 0.268 0.000 1.150 66 M CA 0.038 55.372 55.300 0.056 0.000 1.147 66 M CB 0.854 33.445 32.600 -0.014 0.000 1.498 66 M HN 0.113 nan 8.290 nan 0.000 0.461 67 W N 0.515 121.857 121.300 0.070 0.000 3.074 67 W HA 0.513 5.173 4.660 0.000 0.000 0.332 67 W C -1.816 174.793 176.519 0.149 0.000 1.253 67 W CA -1.009 56.395 57.345 0.099 0.000 1.180 67 W CB 0.480 29.936 29.460 -0.006 0.000 1.445 67 W HN 0.398 nan 8.180 nan 0.000 0.573 68 D N 2.381 122.994 120.400 0.356 0.000 2.339 68 D HA 0.313 4.953 4.640 -0.001 0.000 0.241 68 D C -1.439 175.086 176.300 0.375 0.000 1.183 68 D CA -2.413 51.706 54.000 0.199 0.000 0.859 68 D CB 1.831 42.726 40.800 0.159 0.000 1.067 68 D HN 0.051 nan 8.370 nan 0.000 0.484 69 P HA -0.153 nan 4.420 nan 0.000 0.216 69 P C 1.077 178.487 177.300 0.185 0.000 1.150 69 P CA 0.893 64.131 63.100 0.231 0.000 0.843 69 P CB 0.262 31.904 31.700 -0.096 0.000 0.787 70 N N -0.469 118.278 118.700 0.079 0.000 2.205 70 N HA -0.167 4.573 4.740 -0.001 0.000 0.186 70 N C 1.404 176.923 175.510 0.015 0.000 1.015 70 N CA 1.133 54.204 53.050 0.036 0.000 0.862 70 N CB -0.413 38.077 38.487 0.005 0.000 0.986 70 N HN 0.059 nan 8.380 nan 0.000 0.429 71 E N -1.119 119.095 120.200 0.023 0.000 2.427 71 E HA -0.069 4.280 4.350 -0.001 0.000 0.196 71 E C -0.166 176.137 176.600 -0.495 0.000 1.028 71 E CA 0.509 56.787 56.400 -0.203 0.000 0.864 71 E CB 0.057 29.616 29.700 -0.235 0.000 0.813 71 E HN 0.570 nan 8.360 nan 0.000 0.514 72 Y N -0.258 120.077 120.300 0.058 0.000 2.517 72 Y HA 0.341 4.891 4.550 -0.001 0.000 0.330 72 Y C 1.035 176.947 175.900 0.020 0.000 0.917 72 Y CA -0.329 57.772 58.100 0.003 0.000 1.131 72 Y CB 1.042 39.456 38.460 -0.077 0.000 1.175 72 Y HN 0.019 nan 8.280 nan 0.000 0.620 73 G N 1.415 110.269 108.800 0.089 0.000 2.341 73 G HA2 -0.397 3.563 3.960 -0.001 0.000 0.292 73 G HA3 -0.397 3.563 3.960 -0.001 0.000 0.292 73 G C 0.479 175.432 174.900 0.087 0.000 1.021 73 G CA 0.704 45.845 45.100 0.068 0.000 0.905 73 G HN 0.646 nan 8.290 nan 0.000 0.508 74 N N -2.120 116.646 118.700 0.110 0.000 2.741 74 N HA -0.184 4.556 4.740 -0.001 0.000 0.250 74 N C 0.624 176.219 175.510 0.142 0.000 1.115 74 N CA 1.486 54.596 53.050 0.100 0.000 0.724 74 N CB -1.260 37.255 38.487 0.046 0.000 1.090 74 N HN 0.774 nan 8.380 nan 0.000 0.558 75 I N 1.014 121.715 120.570 0.217 0.000 2.598 75 I HA -0.043 4.127 4.170 -0.001 0.000 0.284 75 I C 1.820 178.213 176.117 0.460 0.000 1.140 75 I CA 0.681 62.144 61.300 0.272 0.000 1.420 75 I CB 0.684 38.800 38.000 0.193 0.000 1.387 75 I HN 0.175 nan 8.210 nan 0.000 0.553 76 T N -0.119 114.659 114.554 0.374 0.000 2.985 76 T HA 0.226 4.575 4.350 -0.001 0.000 0.254 76 T C -0.141 174.847 174.700 0.481 0.000 1.021 76 T CA -0.198 62.120 62.100 0.364 0.000 0.957 76 T CB -0.054 68.935 68.868 0.201 0.000 1.047 76 T HN 0.709 nan 8.240 nan 0.000 0.511 77 D N 0.782 121.482 120.400 0.500 0.000 2.671 77 D HA 0.538 5.177 4.640 -0.001 0.000 0.273 77 D C -1.046 175.490 176.300 0.392 0.000 1.264 77 D CA -1.195 53.049 54.000 0.407 0.000 0.788 77 D CB 0.573 41.456 40.800 0.138 0.000 1.324 77 D HN 0.286 nan 8.370 nan 0.000 0.424 78 F N -2.724 117.323 119.950 0.162 0.000 2.693 78 F HA 0.801 5.327 4.527 -0.000 0.000 0.309 78 F C -1.074 174.760 175.800 0.056 0.000 1.129 78 F CA -1.236 56.799 58.000 0.059 0.000 0.948 78 F CB 1.318 40.297 39.000 -0.035 0.000 1.315 78 F HN 0.190 nan 8.300 nan 0.000 0.447 79 R N 0.962 121.613 120.500 0.252 0.000 2.349 79 R HA 0.726 5.065 4.340 -0.001 0.000 0.299 79 R C -0.651 175.828 176.300 0.299 0.000 1.027 79 R CA -0.396 55.803 56.100 0.164 0.000 0.958 79 R CB 1.562 31.928 30.300 0.111 0.000 1.047 79 R HN 0.893 nan 8.270 nan 0.000 0.468 80 T N 0.309 114.988 114.554 0.209 0.000 2.923 80 T HA 0.260 4.610 4.350 -0.001 0.000 0.311 80 T C -0.841 173.908 174.700 0.081 0.000 1.183 80 T CA -0.587 61.650 62.100 0.229 0.000 1.020 80 T CB 1.202 70.336 68.868 0.442 0.000 1.165 80 T HN 0.508 nan 8.240 nan 0.000 0.482 81 S N 2.272 117.999 115.700 0.045 0.000 2.563 81 S HA 0.257 4.727 4.470 -0.001 0.000 0.294 81 S C 1.695 176.240 174.600 -0.092 0.000 1.279 81 S CA 0.295 58.484 58.200 -0.018 0.000 1.069 81 S CB 0.051 63.235 63.200 -0.026 0.000 0.828 81 S HN 0.913 nan 8.310 nan 0.000 0.497 82 A N 5.118 127.842 122.820 -0.160 0.000 2.019 82 A HA 0.075 4.395 4.320 -0.001 0.000 0.219 82 A C 2.321 179.776 177.584 -0.216 0.000 1.164 82 A CA 1.697 53.537 52.037 -0.329 0.000 0.644 82 A CB -1.126 17.490 19.000 -0.640 0.000 0.805 82 A HN 1.286 nan 8.150 nan 0.000 0.449 83 A N -0.312 122.424 122.820 -0.141 0.000 2.121 83 A HA -0.087 4.232 4.320 -0.001 0.000 0.218 83 A C 1.436 178.936 177.584 -0.140 0.000 1.154 83 A CA 1.506 53.475 52.037 -0.113 0.000 0.679 83 A CB -0.348 18.607 19.000 -0.075 0.000 0.795 83 A HN 0.425 nan 8.150 nan 0.000 0.458 84 D N -0.289 119.994 120.400 -0.196 0.000 2.347 84 D HA 0.120 4.759 4.640 -0.001 0.000 0.215 84 D C 0.770 176.825 176.300 -0.410 0.000 0.976 84 D CA 0.729 54.501 54.000 -0.380 0.000 0.884 84 D CB 0.008 40.490 40.800 -0.529 0.000 0.915 84 D HN 0.734 nan 8.370 nan 0.000 0.526 85 I N -4.719 115.753 120.570 -0.163 0.000 3.042 85 I HA 0.473 4.642 4.170 -0.001 0.000 0.310 85 I C -0.706 175.496 176.117 0.141 0.000 1.117 85 I CA -1.544 59.773 61.300 0.029 0.000 1.003 85 I CB 1.712 39.795 38.000 0.137 0.000 1.228 85 I HN -0.253 nan 8.210 nan 0.000 0.443 86 W N 3.932 125.311 121.300 0.131 0.000 2.210 86 W HA 0.501 5.160 4.660 -0.001 0.000 0.330 86 W C -0.267 176.309 176.519 0.094 0.000 1.334 86 W CA 0.746 58.178 57.345 0.144 0.000 1.227 86 W CB 0.878 30.532 29.460 0.324 0.000 1.178 86 W HN 0.773 nan 8.180 nan 0.000 0.560 87 T N 4.785 118.815 114.554 -0.874 0.000 2.906 87 T HA 0.559 4.909 4.350 -0.001 0.000 0.295 87 T C -2.641 171.000 174.700 -1.766 0.000 1.061 87 T CA -2.179 59.308 62.100 -1.023 0.000 1.000 87 T CB 1.759 70.368 68.868 -0.431 0.000 1.103 87 T HN 0.342 nan 8.240 nan 0.000 0.486 88 P HA 0.213 nan 4.420 nan 0.000 0.275 88 P C -0.308 176.764 177.300 -0.379 0.000 1.227 88 P CA -0.188 62.355 63.100 -0.928 0.000 0.781 88 P CB 0.614 32.014 31.700 -0.499 0.000 0.906 89 D N 3.199 123.527 120.400 -0.121 0.000 3.032 89 D HA 0.034 4.673 4.640 -0.001 0.000 0.241 89 D C 0.162 176.553 176.300 0.151 0.000 1.196 89 D CA -0.239 53.787 54.000 0.043 0.000 0.927 89 D CB -0.513 40.377 40.800 0.151 0.000 1.129 89 D HN 0.080 nan 8.370 nan 0.000 0.458 90 I N 1.198 121.836 120.570 0.113 0.000 2.533 90 I HA 0.133 4.303 4.170 -0.001 0.000 0.284 90 I C 0.549 176.809 176.117 0.239 0.000 1.109 90 I CA 0.174 61.587 61.300 0.188 0.000 1.412 90 I CB 0.455 38.545 38.000 0.149 0.000 1.396 90 I HN 0.030 nan 8.210 nan 0.000 0.543 91 T N 5.044 119.774 114.554 0.294 0.000 2.952 91 T HA 0.594 4.944 4.350 -0.001 0.000 0.305 91 T C -0.111 174.679 174.700 0.150 0.000 1.064 91 T CA -0.585 61.673 62.100 0.264 0.000 1.008 91 T CB 2.021 71.087 68.868 0.330 0.000 1.078 91 T HN 0.684 nan 8.240 nan 0.000 0.459 92 A N 1.655 124.473 122.820 -0.004 0.000 2.401 92 A HA 0.495 4.815 4.320 -0.001 0.000 0.259 92 A C 0.021 177.591 177.584 -0.023 0.000 1.103 92 A CA -0.119 51.648 52.037 -0.450 0.000 0.789 92 A CB -0.012 18.715 19.000 -0.455 0.000 1.035 92 A HN 0.894 nan 8.150 nan 0.000 0.491 93 Y N 1.223 121.420 120.300 -0.171 0.000 2.482 93 Y HA 0.089 4.638 4.550 -0.001 0.000 0.270 93 Y C 1.579 177.502 175.900 0.038 0.000 1.152 93 Y CA 0.425 58.558 58.100 0.054 0.000 1.292 93 Y CB 0.012 38.508 38.460 0.062 0.000 1.070 93 Y HN 0.712 nan 8.280 nan 0.000 0.528 94 S N -1.678 114.090 115.700 0.114 0.000 2.901 94 S HA 0.199 4.668 4.470 -0.001 0.000 0.248 94 S C 0.198 174.870 174.600 0.120 0.000 1.021 94 S CA -0.512 57.757 58.200 0.115 0.000 1.090 94 S CB -0.569 62.709 63.200 0.130 0.000 1.039 94 S HN 0.142 nan 8.310 nan 0.000 0.514 95 S N 1.497 117.243 115.700 0.077 0.000 2.576 95 S HA 0.324 4.794 4.470 -0.001 0.000 0.272 95 S C 1.035 175.671 174.600 0.060 0.000 1.352 95 S CA 0.448 58.702 58.200 0.089 0.000 1.021 95 S CB 0.786 64.015 63.200 0.047 0.000 0.887 95 S HN 0.693 nan 8.310 nan 0.000 0.542 96 T N -1.061 113.527 114.554 0.057 0.000 3.003 96 T HA 0.383 4.732 4.350 -0.001 0.000 0.261 96 T C 0.384 175.091 174.700 0.012 0.000 1.003 96 T CA -0.552 61.562 62.100 0.024 0.000 0.917 96 T CB -0.142 68.733 68.868 0.010 0.000 1.084 96 T HN 0.711 nan 8.240 nan 0.000 0.522 97 R N 0.976 121.488 120.500 0.019 0.000 2.739 97 R HA 0.555 4.895 4.340 -0.001 0.000 0.271 97 R C -3.208 173.095 176.300 0.005 0.000 1.010 97 R CA -2.130 53.975 56.100 0.008 0.000 0.897 97 R CB 0.901 31.210 30.300 0.015 0.000 1.236 97 R HN 0.030 nan 8.270 nan 0.000 0.466 98 P HA 0.014 nan 4.420 nan 0.000 0.265 98 P C -0.265 177.040 177.300 0.008 0.000 1.193 98 P CA -0.296 62.798 63.100 -0.010 0.000 0.765 98 P CB 0.460 32.148 31.700 -0.019 0.000 0.823 99 V N 3.847 123.773 119.914 0.020 0.000 2.788 99 V HA -0.088 4.032 4.120 -0.001 0.000 0.307 99 V C 0.746 176.844 176.094 0.006 0.000 1.069 99 V CA 0.686 63.005 62.300 0.031 0.000 1.173 99 V CB -0.062 31.799 31.823 0.063 0.000 0.925 99 V HN 0.518 nan 8.190 nan 0.000 0.492 100 Q N 2.925 122.718 119.800 -0.011 0.000 2.307 100 Q HA 0.465 4.804 4.340 -0.001 0.000 0.262 100 Q C -0.998 174.980 176.000 -0.036 0.000 0.961 100 Q CA -0.600 55.191 55.803 -0.021 0.000 0.882 100 Q CB 2.155 30.879 28.738 -0.023 0.000 1.264 100 Q HN 0.597 nan 8.270 nan 0.000 0.446 101 V N 5.099 124.999 119.914 -0.023 0.000 2.461 101 V HA 0.116 4.236 4.120 -0.001 0.000 0.275 101 V C 0.719 176.794 176.094 -0.031 0.000 1.047 101 V CA 0.107 62.392 62.300 -0.026 0.000 0.955 101 V CB 0.898 32.722 31.823 0.002 0.000 0.988 101 V HN 0.786 nan 8.190 nan 0.000 0.471 102 L N 3.868 125.065 121.223 -0.044 0.000 2.693 102 L HA 0.258 4.597 4.340 -0.001 0.000 0.235 102 L C 0.793 177.640 176.870 -0.039 0.000 1.127 102 L CA 0.173 54.991 54.840 -0.037 0.000 0.914 102 L CB 0.384 42.422 42.059 -0.034 0.000 1.193 102 L HN 0.760 nan 8.230 nan 0.000 0.502 103 S N -1.609 114.061 115.700 -0.050 0.000 2.599 103 S HA 0.689 5.158 4.470 -0.001 0.000 0.294 103 S C -2.834 171.754 174.600 -0.020 0.000 1.094 103 S CA -1.580 56.583 58.200 -0.063 0.000 0.931 103 S CB 1.695 64.818 63.200 -0.129 0.000 1.093 103 S HN -0.250 nan 8.310 nan 0.000 0.488 104 P HA 0.136 nan 4.420 nan 0.000 0.266 104 P C -0.789 176.575 177.300 0.106 0.000 1.195 104 P CA -0.038 63.084 63.100 0.036 0.000 0.768 104 P CB 0.174 31.889 31.700 0.025 0.000 0.838 105 Q N 2.707 122.589 119.800 0.138 0.000 2.835 105 Q HA 0.332 4.671 4.340 -0.001 0.000 0.235 105 Q C -0.300 175.806 176.000 0.176 0.000 1.313 105 Q CA 0.114 56.075 55.803 0.264 0.000 1.053 105 Q CB -0.103 28.745 28.738 0.183 0.000 1.443 105 Q HN 0.472 nan 8.270 nan 0.000 0.576 106 I N 0.517 121.238 120.570 0.251 0.000 2.582 106 I HA 0.613 4.783 4.170 -0.001 0.000 0.292 106 I C -0.520 175.707 176.117 0.184 0.000 1.066 106 I CA -0.902 60.473 61.300 0.126 0.000 1.053 106 I CB 2.059 40.113 38.000 0.090 0.000 1.241 106 I HN 0.281 nan 8.210 nan 0.000 0.421 107 A N 5.299 128.147 122.820 0.047 0.000 2.346 107 A HA 0.909 5.229 4.320 -0.001 0.000 0.313 107 A C -1.040 176.525 177.584 -0.033 0.000 1.140 107 A CA -0.619 51.439 52.037 0.035 0.000 0.826 107 A CB 1.792 20.717 19.000 -0.125 0.000 1.332 107 A HN 0.402 nan 8.150 nan 0.000 0.457 108 V N 1.065 120.925 119.914 -0.091 0.000 2.409 108 V HA 0.438 4.557 4.120 -0.001 0.000 0.291 108 V C -0.578 175.354 176.094 -0.271 0.000 1.020 108 V CA -0.444 61.765 62.300 -0.151 0.000 0.848 108 V CB 1.361 33.126 31.823 -0.098 0.000 0.990 108 V HN 0.609 nan 8.190 nan 0.000 0.430 109 V N 4.256 123.911 119.914 -0.431 0.000 2.398 109 V HA 0.492 4.612 4.120 -0.001 0.000 0.286 109 V C 0.365 176.284 176.094 -0.292 0.000 1.026 109 V CA -0.228 61.792 62.300 -0.465 0.000 0.868 109 V CB 1.836 33.218 31.823 -0.735 0.000 0.982 109 V HN 0.925 nan 8.190 nan 0.000 0.443 110 T N 2.662 117.074 114.554 -0.236 0.000 2.925 110 T HA 0.294 4.644 4.350 -0.001 0.000 0.285 110 T C 1.107 175.431 174.700 -0.627 0.000 1.021 110 T CA -0.133 61.804 62.100 -0.272 0.000 1.042 110 T CB 1.131 69.815 68.868 -0.306 0.000 1.037 110 T HN 0.987 nan 8.240 nan 0.000 0.481 111 H N 0.672 119.136 119.070 -1.009 0.000 2.518 111 H HA -0.066 4.489 4.556 -0.001 0.000 0.289 111 H C 1.348 176.107 175.328 -0.947 0.000 1.051 111 H CA 1.665 56.547 56.048 -1.942 0.000 1.280 111 H CB -0.164 28.593 29.762 -1.675 0.000 1.380 111 H HN 0.540 nan 8.280 nan 0.000 0.566 112 D N -0.259 119.533 120.400 -1.012 0.000 2.349 112 D HA 0.058 4.697 4.640 -0.001 0.000 0.224 112 D C 1.688 177.778 176.300 -0.350 0.000 1.029 112 D CA 0.567 54.228 54.000 -0.564 0.000 0.879 112 D CB -0.504 39.983 40.800 -0.522 0.000 0.906 112 D HN 0.658 nan 8.370 nan 0.000 0.528 113 G N 0.223 108.817 108.800 -0.344 0.000 2.175 113 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.244 113 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.244 113 G C 0.337 175.108 174.900 -0.214 0.000 0.982 113 G CA 0.369 45.355 45.100 -0.189 0.000 0.641 113 G HN 0.835 nan 8.290 nan 0.000 0.527 114 S N -0.669 114.861 115.700 -0.283 0.000 2.584 114 S HA 0.732 5.202 4.470 -0.001 0.000 0.273 114 S C -0.004 174.354 174.600 -0.402 0.000 1.311 114 S CA -0.052 57.959 58.200 -0.315 0.000 1.034 114 S CB 2.524 65.561 63.200 -0.272 0.000 0.939 114 S HN 1.139 nan 8.310 nan 0.000 0.513 115 V N 3.855 123.400 119.914 -0.614 0.000 2.656 115 V HA 0.547 4.667 4.120 -0.001 0.000 0.307 115 V C -0.344 175.326 176.094 -0.707 0.000 1.051 115 V CA -0.703 61.141 62.300 -0.759 0.000 0.893 115 V CB 1.719 32.777 31.823 -1.275 0.000 0.999 115 V HN 1.037 nan 8.190 nan 0.000 0.426 116 M N 5.135 124.485 119.600 -0.418 0.000 2.321 116 M HA 0.694 5.173 4.480 -0.001 0.000 0.315 116 M C -2.205 174.070 176.300 -0.042 0.000 1.052 116 M CA -0.557 54.609 55.300 -0.224 0.000 0.936 116 M CB 1.767 34.281 32.600 -0.143 0.000 1.639 116 M HN 0.668 nan 8.290 nan 0.000 0.433 117 F N 6.526 126.396 119.950 -0.133 0.000 2.557 117 F HA 0.590 5.117 4.527 -0.001 0.000 0.316 117 F C -1.695 174.102 175.800 -0.005 0.000 1.141 117 F CA -1.148 56.837 58.000 -0.025 0.000 0.922 117 F CB 1.348 40.419 39.000 0.118 0.000 1.194 117 F HN 0.483 nan 8.300 nan 0.000 0.443 118 I N 8.083 128.434 120.570 -0.364 0.000 2.862 118 I HA 0.230 4.399 4.170 -0.001 0.000 0.285 118 I C -2.487 173.330 176.117 -0.500 0.000 1.339 118 I CA -1.595 59.483 61.300 -0.369 0.000 1.002 118 I CB 0.991 38.867 38.000 -0.206 0.000 1.618 118 I HN 0.293 nan 8.210 nan 0.000 0.593 119 P HA 0.170 nan 4.420 nan 0.000 0.271 119 P C -0.179 177.004 177.300 -0.195 0.000 1.220 119 P CA -0.009 62.802 63.100 -0.482 0.000 0.768 119 P CB 1.383 32.779 31.700 -0.506 0.000 0.848 120 A N 4.482 127.221 122.820 -0.135 0.000 2.366 120 A HA 0.377 4.696 4.320 -0.001 0.000 0.272 120 A C 0.081 177.606 177.584 -0.099 0.000 1.135 120 A CA -0.212 51.824 52.037 -0.002 0.000 0.804 120 A CB 0.244 19.263 19.000 0.032 0.000 1.064 120 A HN 0.589 nan 8.150 nan 0.000 0.499 121 Q N 0.776 120.428 119.800 -0.247 0.000 2.389 121 Q HA 0.459 4.798 4.340 -0.001 0.000 0.277 121 Q C -0.832 174.902 176.000 -0.442 0.000 1.082 121 Q CA -0.744 54.853 55.803 -0.342 0.000 0.810 121 Q CB 2.932 31.436 28.738 -0.391 0.000 1.374 121 Q HN 0.788 nan 8.270 nan 0.000 0.422 122 R N 2.021 122.382 120.500 -0.232 0.000 2.338 122 R HA 0.544 4.884 4.340 -0.001 0.000 0.317 122 R C -1.610 174.650 176.300 -0.067 0.000 0.968 122 R CA -0.574 55.431 56.100 -0.159 0.000 0.849 122 R CB 0.778 31.031 30.300 -0.077 0.000 1.128 122 R HN 0.542 nan 8.270 nan 0.000 0.448 123 L N 2.808 124.041 121.223 0.017 0.000 2.362 123 L HA 0.459 4.798 4.340 -0.001 0.000 0.275 123 L C -1.199 175.796 176.870 0.208 0.000 0.998 123 L CA -0.012 54.922 54.840 0.156 0.000 0.820 123 L CB 2.409 44.667 42.059 0.332 0.000 1.270 123 L HN 0.533 nan 8.230 nan 0.000 0.415 124 S N 5.370 121.173 115.700 0.171 0.000 2.457 124 S HA 0.737 5.207 4.470 -0.001 0.000 0.289 124 S C -0.735 174.005 174.600 0.234 0.000 1.163 124 S CA -0.344 57.950 58.200 0.156 0.000 1.078 124 S CB 0.315 63.552 63.200 0.061 0.000 0.987 124 S HN 0.519 nan 8.310 nan 0.000 0.482 125 F N 0.062 120.012 119.950 0.001 0.000 2.650 125 F HA 0.680 5.207 4.527 -0.001 0.000 0.320 125 F C -0.766 175.028 175.800 -0.009 0.000 1.091 125 F CA -1.683 56.311 58.000 -0.011 0.000 0.962 125 F CB 1.016 39.999 39.000 -0.029 0.000 1.363 125 F HN 0.247 nan 8.300 nan 0.000 0.482 126 M N 3.015 122.563 119.600 -0.087 0.000 2.251 126 M HA 0.342 4.821 4.480 -0.001 0.000 0.346 126 M C -0.865 175.248 176.300 -0.312 0.000 1.499 126 M CA 0.083 55.291 55.300 -0.153 0.000 1.128 126 M CB 0.401 33.003 32.600 0.004 0.000 1.809 126 M HN 0.710 nan 8.290 nan 0.000 0.464 127 c N 3.986 122.377 118.600 -0.350 0.000 2.947 127 c HA 0.270 4.839 4.570 -0.001 0.000 0.401 127 c C -1.312 172.688 174.090 -0.150 0.000 1.019 127 c CA -1.001 55.152 56.329 -0.294 0.000 1.230 127 c CB 1.255 43.405 42.510 -0.599 0.000 1.644 127 c HN 0.876 nan 8.230 nan 0.000 0.523 128 D N 6.858 127.218 120.400 -0.067 0.000 2.339 128 D HA 0.380 5.020 4.640 -0.001 0.000 0.241 128 D C -1.218 175.064 176.300 -0.029 0.000 1.183 128 D CA -1.777 52.197 54.000 -0.042 0.000 0.859 128 D CB 1.546 42.329 40.800 -0.030 0.000 1.067 128 D HN 0.543 nan 8.370 nan 0.000 0.484 129 P HA 0.040 nan 4.420 nan 0.000 0.253 129 P C -0.100 177.151 177.300 -0.083 0.000 1.260 129 P CA -0.222 62.857 63.100 -0.035 0.000 0.800 129 P CB -0.106 31.612 31.700 0.031 0.000 1.162 130 T N 0.977 115.496 114.554 -0.058 0.000 2.891 130 T HA 0.230 4.580 4.350 -0.001 0.000 0.296 130 T C 1.521 176.169 174.700 -0.087 0.000 1.025 130 T CA 1.732 63.799 62.100 -0.054 0.000 1.149 130 T CB -0.347 68.498 68.868 -0.039 0.000 1.007 130 T HN 0.407 nan 8.240 nan 0.000 0.528 131 G N 1.962 110.719 108.800 -0.073 0.000 2.176 131 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.253 131 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.253 131 G C 1.049 175.877 174.900 -0.120 0.000 0.979 131 G CA 0.219 45.267 45.100 -0.086 0.000 0.641 131 G HN 0.724 nan 8.290 nan 0.000 0.530 132 V N 1.836 121.665 119.914 -0.142 0.000 2.626 132 V HA 0.011 4.131 4.120 -0.001 0.000 0.252 132 V C 1.937 178.021 176.094 -0.017 0.000 1.067 132 V CA 2.656 64.864 62.300 -0.153 0.000 1.081 132 V CB -0.147 31.614 31.823 -0.104 0.000 0.686 132 V HN 0.659 nan 8.190 nan 0.000 0.468 133 D N 0.149 120.548 120.400 -0.002 0.000 2.690 133 D HA 0.129 4.769 4.640 -0.001 0.000 0.236 133 D C 0.306 176.600 176.300 -0.011 0.000 1.218 133 D CA 0.590 54.595 54.000 0.009 0.000 0.829 133 D CB -0.135 40.675 40.800 0.017 0.000 1.009 133 D HN 0.566 nan 8.370 nan 0.000 0.482 134 S N -2.089 113.595 115.700 -0.026 0.000 2.618 134 S HA 0.310 4.780 4.470 -0.001 0.000 0.277 134 S C 0.711 175.293 174.600 -0.030 0.000 1.138 134 S CA -0.852 57.332 58.200 -0.027 0.000 0.844 134 S CB 2.233 65.412 63.200 -0.034 0.000 1.127 134 S HN -0.030 nan 8.310 nan 0.000 0.474 135 E N 0.232 120.418 120.200 -0.024 0.000 2.153 135 E HA -0.154 4.196 4.350 -0.001 0.000 0.194 135 E C 1.127 177.709 176.600 -0.029 0.000 0.988 135 E CA 1.212 57.599 56.400 -0.021 0.000 0.811 135 E CB -0.002 29.689 29.700 -0.015 0.000 0.746 135 E HN 0.652 nan 8.360 nan 0.000 0.466 136 E N -0.006 120.172 120.200 -0.037 0.000 2.208 136 E HA 0.002 4.352 4.350 -0.001 0.000 0.193 136 E C 1.119 177.677 176.600 -0.070 0.000 0.988 136 E CA 0.826 57.199 56.400 -0.044 0.000 0.828 136 E CB -0.105 29.571 29.700 -0.040 0.000 0.763 136 E HN 0.373 nan 8.360 nan 0.000 0.478 137 G N 0.594 109.337 108.800 -0.095 0.000 2.782 137 G HA2 -0.087 3.873 3.960 -0.001 0.000 0.228 137 G HA3 -0.087 3.873 3.960 -0.001 0.000 0.228 137 G C -0.260 174.494 174.900 -0.243 0.000 1.372 137 G CA -0.273 44.724 45.100 -0.173 0.000 0.862 137 G HN 0.507 nan 8.290 nan 0.000 0.547 138 A N -0.976 121.561 122.820 -0.471 0.000 2.294 138 A HA 0.944 5.264 4.320 -0.001 0.000 0.330 138 A C 0.288 177.666 177.584 -0.343 0.000 1.133 138 A CA 0.590 52.345 52.037 -0.470 0.000 0.836 138 A CB 1.575 20.140 19.000 -0.726 0.000 1.190 138 A HN 1.631 nan 8.150 nan 0.000 0.492 139 T N 0.540 115.025 114.554 -0.114 0.000 2.848 139 T HA 0.553 4.903 4.350 -0.001 0.000 0.285 139 T C -0.798 173.978 174.700 0.126 0.000 0.995 139 T CA -0.203 61.922 62.100 0.043 0.000 0.970 139 T CB 0.741 69.623 68.868 0.023 0.000 0.976 139 T HN 0.763 nan 8.240 nan 0.000 0.441 140 c N 1.972 120.719 118.600 0.246 0.000 3.044 140 c HA 1.036 5.605 4.570 -0.001 0.000 0.315 140 c C -0.331 173.902 174.090 0.237 0.000 1.320 140 c CA -0.619 55.865 56.329 0.259 0.000 1.582 140 c CB 1.506 44.221 42.510 0.343 0.000 2.039 140 c HN 1.086 nan 8.230 nan 0.000 0.466 141 A N 0.284 123.257 122.820 0.256 0.000 2.547 141 A HA 0.829 5.149 4.320 -0.001 0.000 0.297 141 A C -1.621 176.013 177.584 0.083 0.000 1.056 141 A CA -0.409 51.694 52.037 0.111 0.000 0.688 141 A CB 1.545 20.587 19.000 0.069 0.000 1.282 141 A HN 1.527 nan 8.150 nan 0.000 0.400 142 V N 2.077 121.905 119.914 -0.145 0.000 2.733 142 V HA 0.565 4.685 4.120 -0.001 0.000 0.306 142 V C -1.057 174.839 176.094 -0.331 0.000 1.084 142 V CA -0.722 61.403 62.300 -0.292 0.000 0.905 142 V CB 1.949 33.352 31.823 -0.700 0.000 1.010 142 V HN 0.908 nan 8.190 nan 0.000 0.424 143 K N 5.603 125.820 120.400 -0.305 0.000 2.143 143 K HA 0.584 4.903 4.320 -0.001 0.000 0.272 143 K C -1.414 174.753 176.600 -0.723 0.000 1.001 143 K CA -0.092 56.009 56.287 -0.309 0.000 0.915 143 K CB 1.400 33.824 32.500 -0.127 0.000 1.047 143 K HN 0.548 nan 8.250 nan 0.000 0.458 144 F N 0.337 120.060 119.950 -0.378 0.000 2.508 144 F HA 0.624 5.150 4.527 -0.001 0.000 0.325 144 F C 0.751 176.294 175.800 -0.430 0.000 1.090 144 F CA -0.268 57.516 58.000 -0.359 0.000 0.945 144 F CB 2.442 41.418 39.000 -0.041 0.000 1.156 144 F HN 0.651 nan 8.300 nan 0.000 0.463 145 G N 0.295 108.953 108.800 -0.235 0.000 2.451 145 G HA2 0.347 4.306 3.960 -0.001 0.000 0.292 145 G HA3 0.347 4.306 3.960 -0.001 0.000 0.292 145 G C -1.562 173.540 174.900 0.336 0.000 1.427 145 G CA -0.944 44.188 45.100 0.053 0.000 0.792 145 G HN 0.596 nan 8.290 nan 0.000 0.498 146 S N -0.436 115.484 115.700 0.367 0.000 2.552 146 S HA 0.062 4.532 4.470 -0.001 0.000 0.289 146 S C 1.045 175.956 174.600 0.518 0.000 1.304 146 S CA 0.133 58.586 58.200 0.422 0.000 1.063 146 S CB 0.166 63.607 63.200 0.402 0.000 0.848 146 S HN 0.574 nan 8.310 nan 0.000 0.499 147 W N 4.531 125.981 121.300 0.250 0.000 2.453 147 W HA -0.002 4.658 4.660 -0.001 0.000 0.289 147 W C 1.362 177.913 176.519 0.053 0.000 1.215 147 W CA 1.390 58.813 57.345 0.130 0.000 1.297 147 W CB 0.084 29.590 29.460 0.077 0.000 1.113 147 W HN 0.731 nan 8.180 nan 0.000 0.551 148 V N -3.329 116.675 119.914 0.150 0.000 3.604 148 V HA 0.264 4.383 4.120 -0.001 0.000 0.277 148 V C -0.473 175.537 176.094 -0.140 0.000 1.399 148 V CA -0.101 62.156 62.300 -0.072 0.000 1.034 148 V CB -0.746 31.004 31.823 -0.122 0.000 0.824 148 V HN -0.053 nan 8.190 nan 0.000 0.439 149 Y N 2.566 122.947 120.300 0.134 0.000 2.330 149 Y HA 0.716 5.266 4.550 -0.001 0.000 0.336 149 Y C 1.078 177.022 175.900 0.072 0.000 1.036 149 Y CA 0.011 58.174 58.100 0.106 0.000 1.125 149 Y CB 1.703 40.240 38.460 0.128 0.000 1.194 149 Y HN 0.302 nan 8.280 nan 0.000 0.469 150 S N 0.741 116.511 115.700 0.116 0.000 2.661 150 S HA 0.298 4.767 4.470 -0.001 0.000 0.265 150 S C 1.555 176.072 174.600 -0.138 0.000 1.225 150 S CA -0.241 57.814 58.200 -0.243 0.000 0.986 150 S CB 0.871 63.672 63.200 -0.664 0.000 1.008 150 S HN 0.928 nan 8.310 nan 0.000 0.565 151 G N -0.262 108.345 108.800 -0.321 0.000 2.501 151 G HA2 -0.088 3.872 3.960 -0.001 0.000 0.220 151 G HA3 -0.088 3.872 3.960 -0.001 0.000 0.220 151 G C 0.787 175.706 174.900 0.031 0.000 1.114 151 G CA 0.336 45.349 45.100 -0.146 0.000 0.757 151 G HN 0.595 nan 8.290 nan 0.000 0.559 152 F N 0.727 120.624 119.950 -0.088 0.000 2.407 152 F HA 0.155 4.681 4.527 -0.001 0.000 0.299 152 F C 2.350 178.141 175.800 -0.015 0.000 1.097 152 F CA 0.700 58.676 58.000 -0.040 0.000 1.422 152 F CB -0.000 38.977 39.000 -0.037 0.000 1.067 152 F HN 0.224 nan 8.300 nan 0.000 0.539 153 E N -0.817 119.494 120.200 0.185 0.000 2.306 153 E HA 0.263 4.613 4.350 -0.001 0.000 0.201 153 E C 0.221 176.804 176.600 -0.029 0.000 0.874 153 E CA 0.421 56.865 56.400 0.074 0.000 0.972 153 E CB 0.806 30.599 29.700 0.156 0.000 0.957 153 E HN 0.070 nan 8.360 nan 0.000 0.492 154 I N 1.664 122.248 120.570 0.023 0.000 2.439 154 I HA 0.262 4.432 4.170 -0.001 0.000 0.285 154 I C -0.982 175.172 176.117 0.062 0.000 1.021 154 I CA -0.893 60.418 61.300 0.019 0.000 1.091 154 I CB 1.654 39.679 38.000 0.041 0.000 1.242 154 I HN -0.043 nan 8.210 nan 0.000 0.439 155 D N 6.622 127.057 120.400 0.059 0.000 2.229 155 D HA 0.635 5.274 4.640 -0.001 0.000 0.249 155 D C -0.919 175.428 176.300 0.078 0.000 1.027 155 D CA -0.070 53.969 54.000 0.066 0.000 0.923 155 D CB 1.525 42.362 40.800 0.061 0.000 1.174 155 D HN 0.281 nan 8.370 nan 0.000 0.443 156 L N 1.890 123.159 121.223 0.077 0.000 2.354 156 L HA 0.576 4.916 4.340 -0.001 0.000 0.269 156 L C -0.003 176.907 176.870 0.067 0.000 1.005 156 L CA -0.915 53.974 54.840 0.081 0.000 0.819 156 L CB 1.881 43.993 42.059 0.089 0.000 1.311 156 L HN 0.432 nan 8.230 nan 0.000 0.423 157 K N 0.042 120.478 120.400 0.061 0.000 2.533 157 K HA 0.761 5.081 4.320 -0.001 0.000 0.272 157 K C -1.252 175.370 176.600 0.037 0.000 0.985 157 K CA -0.675 55.641 56.287 0.048 0.000 0.876 157 K CB 2.375 34.901 32.500 0.043 0.000 1.452 157 K HN 0.581 nan 8.250 nan 0.000 0.439 158 T N -1.582 112.990 114.554 0.031 0.000 2.908 158 T HA 0.318 4.667 4.350 -0.001 0.000 0.290 158 T C -0.152 174.557 174.700 0.015 0.000 1.034 158 T CA -0.746 61.366 62.100 0.020 0.000 1.010 158 T CB 1.519 70.404 68.868 0.029 0.000 1.068 158 T HN 0.529 nan 8.240 nan 0.000 0.481 159 D N 0.491 120.894 120.400 0.006 0.000 2.289 159 D HA 0.133 4.772 4.640 -0.001 0.000 0.207 159 D C 0.724 177.029 176.300 0.008 0.000 0.966 159 D CA 0.954 54.957 54.000 0.005 0.000 0.868 159 D CB 0.552 41.350 40.800 -0.003 0.000 0.943 159 D HN 0.692 nan 8.370 nan 0.000 0.514 160 T N -0.075 114.485 114.554 0.011 0.000 2.889 160 T HA 0.140 4.490 4.350 -0.001 0.000 0.315 160 T C -0.807 173.906 174.700 0.021 0.000 1.291 160 T CA -0.723 61.386 62.100 0.014 0.000 1.028 160 T CB 1.862 70.737 68.868 0.012 0.000 1.235 160 T HN -0.153 nan 8.240 nan 0.000 0.491 161 D N 1.956 122.369 120.400 0.020 0.000 2.340 161 D HA 0.042 4.681 4.640 -0.001 0.000 0.220 161 D C 0.065 176.377 176.300 0.020 0.000 1.039 161 D CA 0.155 54.169 54.000 0.023 0.000 0.866 161 D CB 0.316 41.128 40.800 0.020 0.000 0.913 161 D HN 0.355 nan 8.370 nan 0.000 0.523 162 Q N 1.086 120.897 119.800 0.019 0.000 2.331 162 Q HA 0.294 4.634 4.340 -0.001 0.000 0.257 162 Q C -0.149 175.865 176.000 0.024 0.000 0.957 162 Q CA -0.717 55.096 55.803 0.016 0.000 0.923 162 Q CB 2.368 31.113 28.738 0.013 0.000 1.212 162 Q HN 0.011 nan 8.270 nan 0.000 0.443 163 V N 2.542 122.469 119.914 0.022 0.000 2.673 163 V HA -0.085 4.035 4.120 -0.001 0.000 0.303 163 V C 0.585 176.699 176.094 0.034 0.000 1.046 163 V CA 0.018 62.340 62.300 0.036 0.000 1.126 163 V CB 0.624 32.454 31.823 0.010 0.000 0.934 163 V HN 0.632 nan 8.190 nan 0.000 0.487 164 D N 4.082 124.510 120.400 0.048 0.000 2.339 164 D HA 0.162 4.802 4.640 -0.001 0.000 0.256 164 D C 0.442 176.776 176.300 0.055 0.000 1.214 164 D CA 0.209 54.236 54.000 0.046 0.000 0.877 164 D CB 0.827 41.657 40.800 0.051 0.000 1.111 164 D HN 0.461 nan 8.370 nan 0.000 0.478 165 L N 2.823 124.078 121.223 0.052 0.000 2.728 165 L HA 0.035 4.375 4.340 -0.001 0.000 0.238 165 L C 2.001 178.932 176.870 0.102 0.000 1.143 165 L CA -0.066 54.820 54.840 0.077 0.000 0.937 165 L CB 0.087 42.158 42.059 0.020 0.000 1.225 165 L HN 0.340 nan 8.230 nan 0.000 0.507 166 S N -2.061 113.686 115.700 0.077 0.000 2.507 166 S HA -0.051 4.419 4.470 -0.001 0.000 0.235 166 S C 1.447 176.097 174.600 0.084 0.000 0.988 166 S CA 0.748 58.992 58.200 0.073 0.000 0.944 166 S CB -0.018 63.217 63.200 0.057 0.000 0.762 166 S HN 0.269 nan 8.310 nan 0.000 0.526 167 S N -0.047 115.705 115.700 0.088 0.000 2.650 167 S HA 0.328 4.798 4.470 -0.001 0.000 0.240 167 S C -0.341 174.301 174.600 0.069 0.000 1.007 167 S CA -0.742 57.498 58.200 0.066 0.000 0.984 167 S CB -0.131 63.084 63.200 0.025 0.000 0.910 167 S HN 0.643 nan 8.310 nan 0.000 0.509 168 Y N 2.579 122.893 120.300 0.023 0.000 2.511 168 Y HA 0.197 4.747 4.550 -0.001 0.000 0.332 168 Y C 0.006 175.969 175.900 0.105 0.000 1.177 168 Y CA -0.704 57.424 58.100 0.046 0.000 1.422 168 Y CB 0.175 38.657 38.460 0.037 0.000 1.271 168 Y HN 0.294 nan 8.280 nan 0.000 0.550 169 Y N 6.267 126.172 120.300 -0.659 0.000 2.605 169 Y HA 0.252 4.802 4.550 -0.000 0.000 0.336 169 Y C 0.872 176.680 175.900 -0.154 0.000 1.111 169 Y CA -0.443 57.442 58.100 -0.358 0.000 1.422 169 Y CB 0.637 38.865 38.460 -0.387 0.000 1.193 169 Y HN 0.783 nan 8.280 nan 0.000 0.526 170 A N 3.504 126.134 122.820 -0.317 0.000 2.066 170 A HA -0.052 4.268 4.320 -0.001 0.000 0.218 170 A C 1.702 179.031 177.584 -0.425 0.000 1.157 170 A CA 1.489 53.389 52.037 -0.228 0.000 0.670 170 A CB -0.258 18.674 19.000 -0.114 0.000 0.804 170 A HN 0.634 nan 8.150 nan 0.000 0.453 171 S N -0.275 114.806 115.700 -1.032 0.000 2.601 171 S HA 0.210 4.680 4.470 -0.001 0.000 0.244 171 S C 0.613 174.826 174.600 -0.644 0.000 1.001 171 S CA -0.011 57.728 58.200 -0.768 0.000 0.984 171 S CB -0.111 62.758 63.200 -0.552 0.000 0.842 171 S HN 0.513 nan 8.310 nan 0.000 0.474 172 S N 1.784 117.162 115.700 -0.537 0.000 2.569 172 S HA 0.061 4.531 4.470 -0.001 0.000 0.274 172 S C 1.372 175.972 174.600 0.000 0.000 1.353 172 S CA -0.125 58.085 58.200 0.016 0.000 1.023 172 S CB 0.401 63.697 63.200 0.160 0.000 0.876 172 S HN 0.204 nan 8.310 nan 0.000 0.540 173 K N 1.801 122.195 120.400 -0.009 0.000 2.362 173 K HA -0.009 4.310 4.320 -0.001 0.000 0.200 173 K C -0.458 175.837 176.600 -0.508 0.000 1.046 173 K CA 1.034 57.150 56.287 -0.284 0.000 0.952 173 K CB -0.259 31.994 32.500 -0.412 0.000 0.753 173 K HN 0.632 nan 8.250 nan 0.000 0.466 174 Y N 1.175 121.590 120.300 0.191 0.000 2.391 174 Y HA 0.175 4.724 4.550 -0.001 0.000 0.341 174 Y C 0.176 176.227 175.900 0.252 0.000 0.965 174 Y CA -1.514 56.734 58.100 0.246 0.000 1.067 174 Y CB 1.390 40.045 38.460 0.325 0.000 1.199 174 Y HN -0.012 nan 8.280 nan 0.000 0.450 175 E N 2.792 123.165 120.200 0.288 0.000 2.242 175 E HA 0.502 4.851 4.350 -0.001 0.000 0.275 175 E C -0.985 175.658 176.600 0.072 0.000 1.002 175 E CA -0.790 55.696 56.400 0.143 0.000 0.841 175 E CB 1.514 31.262 29.700 0.080 0.000 1.109 175 E HN 0.354 nan 8.360 nan 0.000 0.394 176 I N 3.835 124.308 120.570 -0.162 0.000 2.325 176 I HA 0.040 4.209 4.170 -0.001 0.000 0.291 176 I C 1.089 177.167 176.117 -0.065 0.000 1.019 176 I CA -0.355 60.848 61.300 -0.161 0.000 1.302 176 I CB 0.717 38.464 38.000 -0.422 0.000 1.401 176 I HN 0.773 nan 8.210 nan 0.000 0.485 177 L N 4.368 125.594 121.223 0.004 0.000 2.202 177 L HA 0.050 4.390 4.340 -0.001 0.000 0.205 177 L C 0.657 177.522 176.870 -0.009 0.000 1.083 177 L CA 0.643 55.483 54.840 -0.000 0.000 0.790 177 L CB -0.216 41.849 42.059 0.010 0.000 0.942 177 L HN 0.795 nan 8.230 nan 0.000 0.452 178 S N -1.294 114.404 115.700 -0.003 0.000 2.565 178 S HA 0.755 5.225 4.470 -0.001 0.000 0.274 178 S C -1.068 173.526 174.600 -0.011 0.000 1.144 178 S CA -0.523 57.671 58.200 -0.010 0.000 0.849 178 S CB 2.279 65.479 63.200 -0.000 0.000 1.103 178 S HN 0.092 nan 8.310 nan 0.000 0.455 179 A N 1.480 124.286 122.820 -0.023 0.000 2.402 179 A HA 0.873 5.193 4.320 -0.001 0.000 0.291 179 A C -0.214 177.356 177.584 -0.024 0.000 1.051 179 A CA -0.321 51.697 52.037 -0.031 0.000 0.716 179 A CB 1.177 20.145 19.000 -0.053 0.000 1.223 179 A HN 1.753 nan 8.150 nan 0.000 0.425 180 T N -0.136 114.403 114.554 -0.026 0.000 2.916 180 T HA 0.745 5.095 4.350 -0.001 0.000 0.292 180 T C -0.778 173.907 174.700 -0.025 0.000 1.055 180 T CA -0.677 61.415 62.100 -0.013 0.000 1.009 180 T CB 1.638 70.505 68.868 -0.002 0.000 1.118 180 T HN 0.911 nan 8.240 nan 0.000 0.497 181 Q N 0.729 120.532 119.800 0.005 0.000 2.337 181 Q HA 0.553 4.892 4.340 -0.001 0.000 0.264 181 Q C -1.485 174.540 176.000 0.042 0.000 1.007 181 Q CA -0.849 54.970 55.803 0.027 0.000 0.727 181 Q CB 1.432 30.229 28.738 0.098 0.000 1.256 181 Q HN 0.598 nan 8.270 nan 0.000 0.467 182 T N 2.254 116.831 114.554 0.038 0.000 2.809 182 T HA 0.340 4.689 4.350 -0.001 0.000 0.284 182 T C -0.453 174.277 174.700 0.050 0.000 0.992 182 T CA -0.671 61.453 62.100 0.039 0.000 0.957 182 T CB 1.302 70.188 68.868 0.029 0.000 0.942 182 T HN 0.528 nan 8.240 nan 0.000 0.439 183 R N 2.922 123.453 120.500 0.051 0.000 2.538 183 R HA 0.108 4.447 4.340 -0.001 0.000 0.282 183 R C -0.392 175.939 176.300 0.051 0.000 1.009 183 R CA 0.454 56.587 56.100 0.056 0.000 1.063 183 R CB 0.355 30.686 30.300 0.051 0.000 0.945 183 R HN 0.622 nan 8.270 nan 0.000 0.414 184 Q N 2.662 122.498 119.800 0.059 0.000 2.356 184 Q HA 0.400 4.740 4.340 -0.001 0.000 0.270 184 Q C -1.353 174.683 176.000 0.059 0.000 1.058 184 Q CA -1.027 54.810 55.803 0.056 0.000 0.802 184 Q CB 3.021 31.796 28.738 0.062 0.000 1.303 184 Q HN 0.343 nan 8.270 nan 0.000 0.444 185 V N 2.859 122.800 119.914 0.045 0.000 2.417 185 V HA 0.346 4.466 4.120 -0.001 0.000 0.291 185 V C -0.479 175.621 176.094 0.010 0.000 1.024 185 V CA -0.677 61.639 62.300 0.027 0.000 0.861 185 V CB 1.535 33.380 31.823 0.037 0.000 0.985 185 V HN 0.669 nan 8.190 nan 0.000 0.436 186 Q N 3.147 122.929 119.800 -0.030 0.000 2.365 186 Q HA 0.603 4.942 4.340 -0.001 0.000 0.269 186 Q C -1.430 174.433 176.000 -0.229 0.000 1.061 186 Q CA -0.755 54.975 55.803 -0.121 0.000 0.816 186 Q CB 3.041 31.703 28.738 -0.127 0.000 1.325 186 Q HN 0.794 nan 8.270 nan 0.000 0.446 187 H N 0.342 119.288 119.070 -0.208 0.000 2.572 187 H HA 0.524 5.080 4.556 -0.001 0.000 0.359 187 H C -1.278 173.868 175.328 -0.303 0.000 1.134 187 H CA -0.256 55.730 56.048 -0.103 0.000 1.187 187 H CB 1.235 30.968 29.762 -0.049 0.000 1.597 187 H HN 0.434 nan 8.280 nan 0.000 0.524 188 Y N 0.010 120.395 120.300 0.142 0.000 2.446 188 Y HA 0.143 4.693 4.550 -0.001 0.000 0.345 188 Y C 1.402 177.334 175.900 0.054 0.000 0.984 188 Y CA -0.746 57.383 58.100 0.048 0.000 1.058 188 Y CB 2.055 40.486 38.460 -0.048 0.000 1.220 188 Y HN 0.742 nan 8.280 nan 0.000 0.455 189 S N -0.714 115.088 115.700 0.170 0.000 2.400 189 S HA -0.271 4.199 4.470 -0.001 0.000 0.232 189 S C 2.006 176.659 174.600 0.089 0.000 1.025 189 S CA 1.311 59.572 58.200 0.102 0.000 0.993 189 S CB -1.209 62.030 63.200 0.065 0.000 0.808 189 S HN 0.944 nan 8.310 nan 0.000 0.478 190 C N 1.598 120.948 119.300 0.083 0.000 2.376 190 C HA 0.004 4.464 4.460 -0.001 0.000 0.275 190 C C 1.470 176.501 174.990 0.069 0.000 1.200 190 C CA -0.493 58.551 59.018 0.044 0.000 1.756 190 C CB -1.966 25.767 27.740 -0.012 0.000 2.050 190 C HN 0.665 nan 8.230 nan 0.000 0.460 191 C N 1.233 120.604 119.300 0.118 0.000 2.507 191 C HA 0.550 5.010 4.460 -0.001 0.000 0.319 191 C C -0.823 174.270 174.990 0.172 0.000 1.208 191 C CA -0.693 58.411 59.018 0.144 0.000 1.619 191 C CB 1.335 29.197 27.740 0.204 0.000 2.230 191 C HN 0.471 nan 8.230 nan 0.000 0.492 192 P HA 0.010 nan 4.420 nan 0.000 0.231 192 P C -0.045 177.309 177.300 0.090 0.000 1.168 192 P CA 0.905 64.092 63.100 0.145 0.000 0.779 192 P CB 0.344 32.129 31.700 0.142 0.000 0.844 193 E N 2.494 122.630 120.200 -0.107 0.000 2.366 193 E HA 0.235 4.584 4.350 -0.001 0.000 0.266 193 E C -2.164 174.041 176.600 -0.659 0.000 1.051 193 E CA -2.302 53.690 56.400 -0.681 0.000 0.884 193 E CB -0.539 28.666 29.700 -0.826 0.000 1.006 193 E HN 0.270 nan 8.360 nan 0.000 0.417 194 P HA 0.090 nan 4.420 nan 0.000 0.278 194 P C -1.234 175.586 177.300 -0.801 0.000 1.238 194 P CA -0.189 62.368 63.100 -0.905 0.000 0.794 194 P CB 0.420 31.783 31.700 -0.563 0.000 0.955 195 Y N 1.737 121.872 120.300 -0.275 0.000 2.393 195 Y HA 0.421 4.971 4.550 -0.001 0.000 0.341 195 Y C 0.525 176.418 175.900 -0.011 0.000 0.988 195 Y CA -0.746 57.314 58.100 -0.067 0.000 1.078 195 Y CB 1.582 40.078 38.460 0.059 0.000 1.203 195 Y HN 0.128 nan 8.280 nan 0.000 0.453 196 I N 3.170 123.833 120.570 0.154 0.000 2.509 196 I HA 0.409 4.579 4.170 -0.001 0.000 0.293 196 I C -0.841 175.382 176.117 0.177 0.000 1.020 196 I CA -1.010 60.365 61.300 0.124 0.000 1.088 196 I CB 1.501 39.547 38.000 0.076 0.000 1.267 196 I HN 0.741 nan 8.210 nan 0.000 0.430 197 D N 3.525 124.008 120.400 0.138 0.000 2.596 197 D HA 0.596 5.235 4.640 -0.001 0.000 0.262 197 D C -1.432 174.918 176.300 0.084 0.000 1.210 197 D CA -0.601 53.458 54.000 0.098 0.000 0.873 197 D CB 2.073 42.921 40.800 0.080 0.000 1.408 197 D HN 0.120 nan 8.370 nan 0.000 0.441 198 V N 1.128 121.098 119.914 0.093 0.000 2.409 198 V HA 0.453 4.572 4.120 -0.001 0.000 0.291 198 V C -0.587 175.578 176.094 0.118 0.000 1.020 198 V CA -0.815 61.556 62.300 0.119 0.000 0.848 198 V CB 1.090 33.011 31.823 0.165 0.000 0.990 198 V HN 0.633 nan 8.190 nan 0.000 0.430 199 N N 4.133 122.872 118.700 0.064 0.000 2.414 199 N HA 0.359 5.098 4.740 -0.001 0.000 0.256 199 N C -0.921 174.582 175.510 -0.012 0.000 1.029 199 N CA -0.372 52.693 53.050 0.024 0.000 0.948 199 N CB 1.241 39.741 38.487 0.022 0.000 1.102 199 N HN 0.582 nan 8.380 nan 0.000 0.496 200 L N 5.051 126.233 121.223 -0.068 0.000 2.265 200 L HA 0.513 4.853 4.340 -0.001 0.000 0.288 200 L C -1.216 175.577 176.870 -0.128 0.000 1.058 200 L CA -0.421 54.307 54.840 -0.186 0.000 0.809 200 L CB 0.942 42.753 42.059 -0.414 0.000 1.179 200 L HN 0.286 nan 8.230 nan 0.000 0.429 201 V N 6.175 126.043 119.914 -0.077 0.000 2.407 201 V HA 0.524 4.643 4.120 -0.001 0.000 0.291 201 V C -0.535 175.560 176.094 0.001 0.000 1.018 201 V CA -0.639 61.653 62.300 -0.013 0.000 0.842 201 V CB 1.818 33.646 31.823 0.008 0.000 0.996 201 V HN 0.498 nan 8.190 nan 0.000 0.426 202 V N 4.883 124.831 119.914 0.057 0.000 2.487 202 V HA 0.500 4.619 4.120 -0.001 0.000 0.298 202 V C -0.146 176.091 176.094 0.238 0.000 1.028 202 V CA -0.881 61.477 62.300 0.096 0.000 0.860 202 V CB 1.886 33.734 31.823 0.042 0.000 0.991 202 V HN 0.839 nan 8.190 nan 0.000 0.427 203 K N 5.469 125.983 120.400 0.190 0.000 2.235 203 K HA 0.757 5.076 4.320 -0.001 0.000 0.266 203 K C -1.271 175.478 176.600 0.248 0.000 0.980 203 K CA -0.427 55.964 56.287 0.173 0.000 0.849 203 K CB 1.231 33.764 32.500 0.054 0.000 1.098 203 K HN 0.638 nan 8.250 nan 0.000 0.445 204 F N 1.172 121.119 119.950 -0.005 0.000 2.686 204 F HA 0.624 5.151 4.527 -0.001 0.000 0.311 204 F C -1.281 174.555 175.800 0.061 0.000 1.128 204 F CA -1.229 56.781 58.000 0.016 0.000 0.946 204 F CB 1.150 40.160 39.000 0.017 0.000 1.336 204 F HN 0.535 nan 8.300 nan 0.000 0.457 205 R N 0.088 120.681 120.500 0.155 0.000 2.764 205 R HA 0.476 4.815 4.340 -0.001 0.000 0.270 205 R C -1.649 174.819 176.300 0.281 0.000 1.014 205 R CA -1.045 55.113 56.100 0.097 0.000 0.904 205 R CB 1.680 31.984 30.300 0.007 0.000 1.236 205 R HN 0.779 nan 8.270 nan 0.000 0.466 206 E N 1.522 121.845 120.200 0.204 0.000 2.452 206 E HA -0.008 4.342 4.350 -0.001 0.000 0.261 206 E C -0.451 176.158 176.600 0.015 0.000 0.987 206 E CA 0.114 56.550 56.400 0.059 0.000 0.926 206 E CB 0.783 30.487 29.700 0.006 0.000 0.934 206 E HN 0.206 nan 8.360 nan 0.000 0.452 207 R N 2.820 123.294 120.500 -0.043 0.000 2.389 207 R HA 0.166 4.506 4.340 -0.001 0.000 0.295 207 R C -0.072 176.207 176.300 -0.035 0.000 1.075 207 R CA 0.305 56.391 56.100 -0.022 0.000 1.005 207 R CB 0.470 30.750 30.300 -0.033 0.000 0.987 207 R HN 0.478 nan 8.270 nan 0.000 0.452 208 R N 0.000 120.489 120.500 -0.019 0.000 2.786 208 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 208 R CA 0.000 56.088 56.100 -0.020 0.000 0.921 208 R CB 0.000 30.292 30.300 -0.013 0.000 0.687 208 R HN 0.000 nan 8.270 nan 0.000 0.535