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 3mwr_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASVSGXXSG KETAAAKFER QHMDSSTSAA DATA SEQUENCE SSSNYcNQMM KSRNLTKDRc KPVNTFVHES LADVQAVcSQ KNVAcKNGQT DATA SEQUENCE NcYQSYSTMS ITDcRETGSS KYPNcAYKTT QANKHIIVAc EGNPYVPVHF DATA SEQUENCE DASV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.608 176.600 0.013 0.000 0.988 1 K CA 0.000 56.294 56.287 0.012 0.000 0.838 1 K CB 0.000 32.507 32.500 0.012 0.000 1.064 2 E N 2.784 122.993 120.200 0.014 0.000 2.376 2 E HA 0.041 4.387 4.350 -0.007 0.000 0.266 2 E C 0.019 176.630 176.600 0.019 0.000 1.009 2 E CA 0.042 56.452 56.400 0.016 0.000 0.902 2 E CB 0.816 30.526 29.700 0.016 0.000 0.972 2 E HN 0.508 nan 8.360 nan 0.000 0.439 3 T N 1.360 115.925 114.554 0.019 0.000 2.868 3 T HA 0.297 4.643 4.350 -0.007 0.000 0.292 3 T C 1.219 175.931 174.700 0.019 0.000 1.028 3 T CA -0.194 61.916 62.100 0.017 0.000 1.059 3 T CB 1.590 70.466 68.868 0.013 0.000 0.991 3 T HN 0.505 nan 8.240 nan 0.000 0.531 4 A N 1.711 124.536 122.820 0.007 0.000 1.940 4 A HA 0.135 4.451 4.320 -0.007 0.000 0.219 4 A C 2.643 180.229 177.584 0.003 0.000 1.176 4 A CA 1.858 53.890 52.037 -0.008 0.000 0.631 4 A CB -1.516 17.453 19.000 -0.053 0.000 0.814 4 A HN 1.255 nan 8.150 nan 0.000 0.446 5 A N -0.208 122.609 122.820 -0.005 0.000 1.902 5 A HA 0.174 4.490 4.320 -0.007 0.000 0.217 5 A C 2.509 180.147 177.584 0.091 0.000 1.181 5 A CA 2.069 54.114 52.037 0.014 0.000 0.623 5 A CB -0.990 18.001 19.000 -0.016 0.000 0.818 5 A HN 1.045 nan 8.150 nan 0.000 0.443 6 A N -0.170 122.687 122.820 0.062 0.000 1.898 6 A HA -0.147 4.169 4.320 -0.007 0.000 0.216 6 A C 2.120 179.746 177.584 0.070 0.000 1.181 6 A CA 1.990 54.065 52.037 0.063 0.000 0.620 6 A CB -0.472 18.550 19.000 0.036 0.000 0.819 6 A HN 0.565 nan 8.150 nan 0.000 0.442 7 K N -1.324 119.115 120.400 0.065 0.000 2.063 7 K HA -0.200 4.116 4.320 -0.007 0.000 0.208 7 K C 1.785 178.425 176.600 0.066 0.000 1.048 7 K CA 1.850 58.167 56.287 0.049 0.000 0.928 7 K CB -0.381 32.150 32.500 0.052 0.000 0.713 7 K HN 0.405 nan 8.250 nan 0.000 0.442 8 F N 2.087 122.042 119.950 0.010 0.000 2.134 8 F HA -0.161 4.361 4.527 -0.008 0.000 0.299 8 F C 1.776 177.621 175.800 0.074 0.000 1.097 8 F CA 1.758 59.811 58.000 0.088 0.000 1.264 8 F CB -0.005 39.034 39.000 0.066 0.000 1.001 8 F HN 0.150 nan 8.300 nan 0.000 0.479 9 E N -0.050 120.261 120.200 0.185 0.000 2.077 9 E HA -0.256 4.090 4.350 -0.007 0.000 0.193 9 E C 2.317 178.898 176.600 -0.033 0.000 0.989 9 E CA 1.168 57.622 56.400 0.089 0.000 0.800 9 E CB -0.322 29.456 29.700 0.129 0.000 0.746 9 E HN 0.417 nan 8.360 nan 0.000 0.452 10 R N 1.029 121.505 120.500 -0.041 0.000 2.081 10 R HA -0.161 4.174 4.340 -0.007 0.000 0.235 10 R C 2.089 178.319 176.300 -0.117 0.000 1.131 10 R CA 1.520 57.586 56.100 -0.056 0.000 0.960 10 R CB 0.090 30.364 30.300 -0.043 0.000 0.856 10 R HN 0.198 nan 8.270 nan 0.000 0.436 11 Q N -1.545 118.067 119.800 -0.313 0.000 2.212 11 Q HA -0.048 4.288 4.340 -0.007 0.000 0.199 11 Q C 0.910 176.325 176.000 -0.975 0.000 0.950 11 Q CA 0.774 56.187 55.803 -0.650 0.000 0.863 11 Q CB 0.502 28.701 28.738 -0.898 0.000 0.944 11 Q HN 0.580 nan 8.270 nan 0.000 0.465 12 H N -1.959 116.813 119.070 -0.498 0.000 3.360 12 H HA 0.261 4.813 4.556 -0.007 0.000 0.262 12 H C 0.019 175.168 175.328 -0.299 0.000 1.149 12 H CA 0.001 55.673 56.048 -0.627 0.000 1.181 12 H CB 0.975 30.117 29.762 -1.034 0.000 1.564 12 H HN 0.079 nan 8.280 nan 0.000 0.565 13 M N 1.536 121.099 119.600 -0.062 0.000 2.129 13 M HA 0.188 4.664 4.480 -0.007 0.000 0.348 13 M C -0.413 175.932 176.300 0.075 0.000 1.116 13 M CA -0.372 54.953 55.300 0.042 0.000 1.022 13 M CB 1.531 34.175 32.600 0.073 0.000 1.599 13 M HN -0.058 nan 8.290 nan 0.000 0.449 14 D N 1.789 122.215 120.400 0.042 0.000 2.456 14 D HA 0.272 4.908 4.640 -0.007 0.000 0.287 14 D C -0.317 176.038 176.300 0.092 0.000 1.186 14 D CA -0.055 53.964 54.000 0.031 0.000 0.916 14 D CB 0.630 41.425 40.800 -0.008 0.000 1.029 14 D HN 0.374 nan 8.370 nan 0.000 0.498 15 S N 0.274 116.019 115.700 0.076 0.000 2.859 15 S HA 0.089 4.555 4.470 -0.007 0.000 0.245 15 S C 1.071 175.713 174.600 0.070 0.000 1.008 15 S CA -0.189 58.059 58.200 0.080 0.000 1.089 15 S CB 0.201 63.440 63.200 0.065 0.000 0.798 15 S HN 0.249 nan 8.310 nan 0.000 0.477 16 S N 0.872 116.623 115.700 0.085 0.000 2.649 16 S HA 0.135 4.601 4.470 -0.007 0.000 0.246 16 S C 0.649 175.285 174.600 0.059 0.000 1.057 16 S CA -0.296 57.939 58.200 0.057 0.000 1.051 16 S CB 0.897 64.119 63.200 0.036 0.000 1.018 16 S HN 0.688 nan 8.310 nan 0.000 0.569 17 T N -0.121 114.496 114.554 0.105 0.000 2.916 17 T HA 0.433 4.779 4.350 -0.007 0.000 0.298 17 T C 0.791 175.463 174.700 -0.047 0.000 1.031 17 T CA -0.157 61.953 62.100 0.017 0.000 0.993 17 T CB 1.816 70.676 68.868 -0.014 0.000 1.045 17 T HN -0.042 nan 8.240 nan 0.000 0.454 18 S N 1.403 117.025 115.700 -0.131 0.000 2.481 18 S HA 0.477 4.942 4.470 -0.007 0.000 0.231 18 S C 0.921 175.314 174.600 -0.344 0.000 0.996 18 S CA 0.213 58.334 58.200 -0.133 0.000 0.942 18 S CB -0.445 62.703 63.200 -0.087 0.000 0.768 18 S HN 1.619 nan 8.310 nan 0.000 0.520 19 A N -0.034 122.378 122.820 -0.680 0.000 2.540 19 A HA 0.758 5.074 4.320 -0.007 0.000 0.291 19 A C -0.827 176.202 177.584 -0.924 0.000 1.083 19 A CA -0.546 50.953 52.037 -0.897 0.000 0.650 19 A CB 0.060 18.834 19.000 -0.376 0.000 1.292 19 A HN 1.017 nan 8.150 nan 0.000 0.435 20 A N 0.548 122.920 122.820 -0.747 0.000 2.454 20 A HA 0.517 4.832 4.320 -0.007 0.000 0.260 20 A C 1.254 178.647 177.584 -0.318 0.000 1.106 20 A CA 0.512 52.131 52.037 -0.697 0.000 0.780 20 A CB -0.295 18.352 19.000 -0.588 0.000 1.044 20 A HN 1.991 nan 8.150 nan 0.000 0.498 21 S N 1.879 117.470 115.700 -0.180 0.000 2.371 21 S HA 0.097 4.563 4.470 -0.007 0.000 0.219 21 S C 1.130 175.718 174.600 -0.021 0.000 1.040 21 S CA 0.819 58.974 58.200 -0.075 0.000 0.958 21 S CB -0.382 62.801 63.200 -0.028 0.000 0.860 21 S HN 1.022 nan 8.310 nan 0.000 0.487 22 S N 0.817 116.541 115.700 0.041 0.000 2.664 22 S HA 0.494 4.960 4.470 -0.007 0.000 0.304 22 S C 0.927 175.577 174.600 0.082 0.000 1.099 22 S CA -0.093 58.140 58.200 0.055 0.000 1.003 22 S CB 1.650 64.887 63.200 0.061 0.000 1.092 22 S HN 0.489 nan 8.310 nan 0.000 0.525 23 S N 2.259 117.996 115.700 0.063 0.000 2.603 23 S HA 0.062 4.528 4.470 -0.007 0.000 0.229 23 S C 0.761 175.419 174.600 0.096 0.000 0.972 23 S CA 0.332 58.577 58.200 0.075 0.000 0.935 23 S CB -0.451 62.780 63.200 0.051 0.000 0.769 23 S HN 0.698 nan 8.310 nan 0.000 0.536 24 N N 0.208 118.963 118.700 0.091 0.000 2.230 24 N HA 0.147 4.883 4.740 -0.007 0.000 0.202 24 N C 0.723 176.279 175.510 0.076 0.000 1.119 24 N CA -0.020 53.075 53.050 0.076 0.000 0.851 24 N CB -0.120 38.392 38.487 0.041 0.000 0.990 24 N HN 0.551 nan 8.380 nan 0.000 0.497 25 Y N 1.339 121.635 120.300 -0.007 0.000 2.114 25 Y HA -0.319 4.227 4.550 -0.006 0.000 0.282 25 Y C 2.283 178.146 175.900 -0.062 0.000 1.165 25 Y CA 1.701 59.778 58.100 -0.039 0.000 1.148 25 Y CB -0.402 38.043 38.460 -0.025 0.000 0.972 25 Y HN 0.045 nan 8.280 nan 0.000 0.504 26 c N 0.834 119.460 118.600 0.043 0.000 2.440 26 c HA -0.154 4.412 4.570 -0.007 0.000 0.278 26 c C 2.494 176.495 174.090 -0.148 0.000 1.295 26 c CA 1.111 57.394 56.329 -0.076 0.000 1.738 26 c CB -1.378 41.194 42.510 0.105 0.000 1.987 26 c HN 0.637 nan 8.230 nan 0.000 0.492 27 N N 0.962 119.673 118.700 0.019 0.000 2.094 27 N HA -0.160 4.576 4.740 -0.007 0.000 0.191 27 N C 1.787 177.268 175.510 -0.048 0.000 1.023 27 N CA 1.475 54.570 53.050 0.075 0.000 0.857 27 N CB -0.481 38.056 38.487 0.084 0.000 1.013 27 N HN 0.682 nan 8.380 nan 0.000 0.426 28 Q N -0.627 119.090 119.800 -0.139 0.000 2.096 28 Q HA 0.055 4.391 4.340 -0.007 0.000 0.197 28 Q C 1.828 177.660 176.000 -0.280 0.000 0.964 28 Q CA 0.843 56.536 55.803 -0.183 0.000 0.838 28 Q CB -0.058 28.568 28.738 -0.187 0.000 0.906 28 Q HN 0.187 nan 8.270 nan 0.000 0.444 29 M N 0.060 119.373 119.600 -0.478 0.000 2.200 29 M HA -0.058 4.418 4.480 -0.007 0.000 0.265 29 M C 1.868 177.970 176.300 -0.329 0.000 1.066 29 M CA 1.372 56.299 55.300 -0.622 0.000 1.127 29 M CB 0.027 31.852 32.600 -1.292 0.000 1.379 29 M HN 0.155 nan 8.290 nan 0.000 0.420 30 M N -0.822 118.628 119.600 -0.250 0.000 2.159 30 M HA -0.179 4.297 4.480 -0.007 0.000 0.263 30 M C 1.990 178.236 176.300 -0.089 0.000 1.063 30 M CA 1.553 56.750 55.300 -0.171 0.000 1.110 30 M CB -1.181 31.118 32.600 -0.502 0.000 1.374 30 M HN 0.051 nan 8.290 nan 0.000 0.411 31 K N 0.976 121.326 120.400 -0.084 0.000 1.984 31 K HA -0.052 4.264 4.320 -0.007 0.000 0.209 31 K C 2.170 178.734 176.600 -0.061 0.000 1.046 31 K CA 1.893 58.154 56.287 -0.045 0.000 0.934 31 K CB -0.773 31.702 32.500 -0.043 0.000 0.717 31 K HN 0.434 nan 8.250 nan 0.000 0.438 32 S N 0.488 116.128 115.700 -0.101 0.000 2.400 32 S HA -0.112 4.354 4.470 -0.007 0.000 0.232 32 S C 1.587 176.140 174.600 -0.078 0.000 1.025 32 S CA 0.861 59.003 58.200 -0.097 0.000 0.993 32 S CB -0.214 62.904 63.200 -0.137 0.000 0.808 32 S HN 0.082 nan 8.310 nan 0.000 0.478 33 R N 1.470 121.924 120.500 -0.077 0.000 2.320 33 R HA 0.250 4.586 4.340 -0.007 0.000 0.211 33 R C -0.057 176.225 176.300 -0.029 0.000 0.931 33 R CA 0.071 56.147 56.100 -0.040 0.000 1.071 33 R CB -1.215 29.096 30.300 0.019 0.000 1.025 33 R HN 0.416 nan 8.270 nan 0.000 0.495 34 N N 0.039 118.724 118.700 -0.024 0.000 2.776 34 N HA -0.164 4.572 4.740 -0.007 0.000 0.250 34 N C 0.173 175.684 175.510 0.002 0.000 1.112 34 N CA 0.600 53.647 53.050 -0.006 0.000 0.733 34 N CB -1.517 36.966 38.487 -0.006 0.000 1.097 34 N HN 0.278 nan 8.380 nan 0.000 0.558 35 L N -0.581 120.638 121.223 -0.006 0.000 2.611 35 L HA 0.151 4.487 4.340 -0.007 0.000 0.229 35 L C 1.446 178.354 176.870 0.064 0.000 1.137 35 L CA 1.221 56.058 54.840 -0.005 0.000 0.901 35 L CB -0.054 41.967 42.059 -0.063 0.000 1.098 35 L HN 0.331 nan 8.230 nan 0.000 0.456 36 T N -5.712 108.898 114.554 0.094 0.000 3.275 36 T HA 0.083 4.429 4.350 -0.007 0.000 0.298 36 T C 1.229 176.062 174.700 0.222 0.000 0.988 36 T CA -0.454 61.755 62.100 0.182 0.000 0.936 36 T CB 0.373 69.352 68.868 0.185 0.000 1.159 36 T HN 0.062 nan 8.240 nan 0.000 0.519 37 K N 1.405 121.897 120.400 0.154 0.000 2.025 37 K HA -0.066 4.250 4.320 -0.007 0.000 0.207 37 K C 0.809 177.561 176.600 0.254 0.000 1.049 37 K CA 1.842 58.223 56.287 0.157 0.000 0.933 37 K CB 0.100 32.648 32.500 0.080 0.000 0.714 37 K HN 0.199 nan 8.250 nan 0.000 0.438 38 D N -0.238 120.256 120.400 0.158 0.000 2.441 38 D HA 0.066 4.702 4.640 -0.007 0.000 0.210 38 D C -0.233 175.941 176.300 -0.210 0.000 1.102 38 D CA 0.132 54.146 54.000 0.024 0.000 0.840 38 D CB 0.678 41.472 40.800 -0.010 0.000 0.990 38 D HN 0.328 nan 8.370 nan 0.000 0.505 39 R N -1.594 118.871 120.500 -0.059 0.000 2.825 39 R HA 0.318 4.654 4.340 -0.007 0.000 0.274 39 R C -1.558 174.831 176.300 0.147 0.000 1.026 39 R CA -0.720 55.291 56.100 -0.148 0.000 0.867 39 R CB -0.071 30.145 30.300 -0.140 0.000 1.268 39 R HN -0.185 nan 8.270 nan 0.000 0.491 40 c N 2.274 120.982 118.600 0.181 0.000 2.492 40 c HA 0.215 4.781 4.570 -0.007 0.000 0.362 40 c C 0.621 174.809 174.090 0.165 0.000 1.207 40 c CA -0.245 56.211 56.329 0.211 0.000 1.626 40 c CB -0.771 41.809 42.510 0.117 0.000 2.239 40 c HN 0.655 nan 8.230 nan 0.000 0.547 41 K N 4.738 125.258 120.400 0.199 0.000 2.453 41 K HA 0.025 4.341 4.320 -0.007 0.000 0.280 41 K C -1.525 175.211 176.600 0.226 0.000 1.045 41 K CA -0.680 55.694 56.287 0.146 0.000 1.059 41 K CB 0.769 33.316 32.500 0.078 0.000 0.901 41 K HN 0.336 nan 8.250 nan 0.000 0.475 42 P HA -0.118 nan 4.420 nan 0.000 0.215 42 P C -0.436 176.972 177.300 0.180 0.000 1.157 42 P CA 0.633 63.807 63.100 0.123 0.000 0.863 42 P CB 0.312 32.048 31.700 0.059 0.000 0.787 43 V N -1.039 118.945 119.914 0.116 0.000 2.841 43 V HA 0.550 4.666 4.120 -0.007 0.000 0.310 43 V C -0.686 175.399 176.094 -0.016 0.000 1.090 43 V CA -0.550 61.795 62.300 0.076 0.000 0.930 43 V CB 1.997 33.850 31.823 0.050 0.000 1.014 43 V HN -0.028 nan 8.190 nan 0.000 0.425 44 N N 0.739 119.379 118.700 -0.100 0.000 2.504 44 N HA 0.612 5.348 4.740 -0.007 0.000 0.268 44 N C -1.365 173.912 175.510 -0.388 0.000 1.184 44 N CA -0.294 52.589 53.050 -0.279 0.000 0.875 44 N CB 2.485 40.714 38.487 -0.430 0.000 1.630 44 N HN 0.649 nan 8.380 nan 0.000 0.486 45 T N 2.029 116.240 114.554 -0.571 0.000 2.824 45 T HA 0.549 4.894 4.350 -0.007 0.000 0.282 45 T C -1.131 173.146 174.700 -0.706 0.000 0.993 45 T CA -0.210 61.517 62.100 -0.621 0.000 0.967 45 T CB 0.268 68.567 68.868 -0.949 0.000 0.960 45 T HN 0.248 nan 8.240 nan 0.000 0.441 46 F N 1.511 121.322 119.950 -0.232 0.000 2.443 46 F HA 0.583 5.106 4.527 -0.007 0.000 0.335 46 F C 0.080 175.685 175.800 -0.324 0.000 1.104 46 F CA -1.053 56.800 58.000 -0.245 0.000 1.013 46 F CB 1.431 40.335 39.000 -0.159 0.000 1.136 46 F HN 0.176 nan 8.300 nan 0.000 0.470 47 V N 3.280 123.146 119.914 -0.080 0.000 2.394 47 V HA 0.217 4.333 4.120 -0.007 0.000 0.282 47 V C -0.101 175.903 176.094 -0.151 0.000 1.031 47 V CA -0.780 61.483 62.300 -0.062 0.000 0.881 47 V CB 0.937 32.825 31.823 0.108 0.000 0.982 47 V HN 0.633 nan 8.190 nan 0.000 0.451 48 H N 4.425 123.543 119.070 0.080 0.000 2.483 48 H HA 0.481 5.033 4.556 -0.006 0.000 0.224 48 H C -0.211 175.141 175.328 0.041 0.000 1.690 48 H CA -0.168 55.906 56.048 0.043 0.000 1.217 48 H CB 0.287 30.044 29.762 -0.008 0.000 1.619 48 H HN 0.648 nan 8.280 nan 0.000 0.528 49 E N 0.505 120.781 120.200 0.127 0.000 2.445 49 E HA 0.212 4.558 4.350 -0.007 0.000 0.273 49 E C -0.083 176.567 176.600 0.083 0.000 0.961 49 E CA -0.830 55.627 56.400 0.096 0.000 0.807 49 E CB 1.633 31.384 29.700 0.086 0.000 1.362 49 E HN 0.334 nan 8.360 nan 0.000 0.453 50 S N 0.145 115.883 115.700 0.064 0.000 2.572 50 S HA 0.025 4.491 4.470 -0.007 0.000 0.279 50 S C 1.183 175.822 174.600 0.065 0.000 1.341 50 S CA -0.526 57.708 58.200 0.056 0.000 1.043 50 S CB 0.598 63.821 63.200 0.037 0.000 0.887 50 S HN 0.527 nan 8.310 nan 0.000 0.516 51 L N 2.412 123.675 121.223 0.066 0.000 2.127 51 L HA -0.013 4.322 4.340 -0.007 0.000 0.211 51 L C 2.505 179.406 176.870 0.051 0.000 1.089 51 L CA 2.254 57.140 54.840 0.076 0.000 0.757 51 L CB -1.562 40.539 42.059 0.069 0.000 0.899 51 L HN 0.961 nan 8.230 nan 0.000 0.434 52 A N -0.828 122.013 122.820 0.035 0.000 1.877 52 A HA -0.222 4.094 4.320 -0.007 0.000 0.216 52 A C 2.016 179.608 177.584 0.013 0.000 1.186 52 A CA 1.883 53.931 52.037 0.018 0.000 0.620 52 A CB -0.857 18.151 19.000 0.014 0.000 0.822 52 A HN 0.482 nan 8.150 nan 0.000 0.443 53 D N -0.451 119.961 120.400 0.021 0.000 2.144 53 D HA -0.093 4.543 4.640 -0.007 0.000 0.199 53 D C 2.019 178.333 176.300 0.023 0.000 0.984 53 D CA 1.373 55.385 54.000 0.019 0.000 0.834 53 D CB -0.292 40.525 40.800 0.029 0.000 0.955 53 D HN 0.223 nan 8.370 nan 0.000 0.465 54 V N 0.495 120.437 119.914 0.047 0.000 2.379 54 V HA -0.201 3.915 4.120 -0.007 0.000 0.245 54 V C 2.369 178.457 176.094 -0.010 0.000 1.044 54 V CA 1.384 63.720 62.300 0.060 0.000 1.036 54 V CB -0.503 31.414 31.823 0.157 0.000 0.664 54 V HN 0.172 nan 8.190 nan 0.000 0.453 55 Q N 0.041 119.828 119.800 -0.022 0.000 2.170 55 Q HA -0.169 4.167 4.340 -0.007 0.000 0.203 55 Q C 2.378 178.322 176.000 -0.093 0.000 0.976 55 Q CA 1.649 57.403 55.803 -0.081 0.000 0.858 55 Q CB -0.422 28.286 28.738 -0.050 0.000 0.907 55 Q HN 0.676 nan 8.270 nan 0.000 0.433 56 A N 0.355 123.142 122.820 -0.056 0.000 2.024 56 A HA -0.139 4.177 4.320 -0.007 0.000 0.220 56 A C 2.249 179.777 177.584 -0.093 0.000 1.164 56 A CA 1.161 53.164 52.037 -0.055 0.000 0.643 56 A CB -0.565 18.418 19.000 -0.029 0.000 0.806 56 A HN 0.230 nan 8.150 nan 0.000 0.451 57 V N -0.826 119.025 119.914 -0.105 0.000 2.568 57 V HA -0.324 3.792 4.120 -0.007 0.000 0.253 57 V C 2.337 178.292 176.094 -0.232 0.000 1.072 57 V CA 1.794 64.011 62.300 -0.138 0.000 1.084 57 V CB -1.282 30.484 31.823 -0.094 0.000 0.676 57 V HN 0.714 nan 8.190 nan 0.000 0.469 58 c N -0.169 118.240 118.600 -0.318 0.000 2.443 58 c HA -0.034 4.532 4.570 -0.007 0.000 0.290 58 c C 2.444 176.117 174.090 -0.694 0.000 1.476 58 c CA 1.057 57.011 56.329 -0.625 0.000 1.772 58 c CB -1.333 40.901 42.510 -0.459 0.000 1.714 58 c HN 0.568 nan 8.230 nan 0.000 0.562 59 S N -0.666 114.838 115.700 -0.327 0.000 2.578 59 S HA 0.111 4.577 4.470 -0.007 0.000 0.231 59 S C 0.831 175.405 174.600 -0.044 0.000 0.994 59 S CA -0.124 57.982 58.200 -0.156 0.000 0.956 59 S CB 0.259 63.435 63.200 -0.039 0.000 0.870 59 S HN 0.690 nan 8.310 nan 0.000 0.494 60 Q N 1.340 121.066 119.800 -0.123 0.000 3.028 60 Q HA 0.328 4.664 4.340 -0.007 0.000 0.204 60 Q C 0.143 176.077 176.000 -0.111 0.000 1.155 60 Q CA -0.628 55.014 55.803 -0.270 0.000 0.447 60 Q CB 0.229 28.540 28.738 -0.712 0.000 5.412 60 Q HN 0.047 nan 8.270 nan 0.000 0.322 61 K N 2.405 122.574 120.400 -0.385 0.000 2.363 61 K HA 0.015 4.331 4.320 -0.007 0.000 0.289 61 K C -0.557 176.055 176.600 0.020 0.000 1.063 61 K CA 0.094 56.342 56.287 -0.064 0.000 0.967 61 K CB -0.011 32.439 32.500 -0.084 0.000 0.987 61 K HN 0.402 nan 8.250 nan 0.000 0.473 62 N N 3.867 122.596 118.700 0.050 0.000 2.468 62 N HA 0.053 4.789 4.740 -0.007 0.000 0.265 62 N C -0.660 174.732 175.510 -0.197 0.000 1.199 62 N CA -0.314 52.608 53.050 -0.212 0.000 0.928 62 N CB 0.678 39.096 38.487 -0.115 0.000 1.059 62 N HN 0.358 nan 8.380 nan 0.000 0.467 63 V N 0.533 120.276 119.914 -0.284 0.000 3.078 63 V HA 0.777 4.893 4.120 -0.007 0.000 0.311 63 V C -0.100 175.881 176.094 -0.188 0.000 1.138 63 V CA -1.233 60.959 62.300 -0.179 0.000 1.007 63 V CB 1.085 32.826 31.823 -0.137 0.000 1.045 63 V HN 0.675 nan 8.190 nan 0.000 0.432 64 A N 1.322 124.068 122.820 -0.123 0.000 2.477 64 A HA 0.504 4.820 4.320 -0.007 0.000 0.246 64 A C 0.495 178.019 177.584 -0.100 0.000 1.078 64 A CA -0.039 51.936 52.037 -0.102 0.000 0.770 64 A CB -0.376 18.583 19.000 -0.068 0.000 1.011 64 A HN 1.192 nan 8.150 nan 0.000 0.494 65 c N 2.046 120.590 118.600 -0.093 0.000 2.656 65 c HA 0.168 4.734 4.570 -0.007 0.000 0.391 65 c C 2.035 176.090 174.090 -0.058 0.000 1.300 65 c CA -0.453 55.829 56.329 -0.078 0.000 2.302 65 c CB 0.247 42.718 42.510 -0.065 0.000 2.655 65 c HN 1.037 nan 8.230 nan 0.000 0.656 66 K N 1.644 122.013 120.400 -0.052 0.000 2.152 66 K HA -0.161 4.155 4.320 -0.007 0.000 0.206 66 K C 1.493 178.072 176.600 -0.035 0.000 1.048 66 K CA 1.794 58.058 56.287 -0.038 0.000 0.933 66 K CB -0.150 32.333 32.500 -0.030 0.000 0.721 66 K HN 0.769 nan 8.250 nan 0.000 0.447 67 N N -0.393 118.282 118.700 -0.041 0.000 2.461 67 N HA -0.018 4.718 4.740 -0.007 0.000 0.188 67 N C 0.975 176.466 175.510 -0.032 0.000 1.134 67 N CA 1.059 54.087 53.050 -0.038 0.000 0.878 67 N CB 0.581 39.038 38.487 -0.050 0.000 0.972 67 N HN 0.250 nan 8.380 nan 0.000 0.456 68 G N -0.797 107.983 108.800 -0.034 0.000 2.213 68 G HA2 -0.287 3.669 3.960 -0.007 0.000 0.236 68 G HA3 -0.287 3.669 3.960 -0.007 0.000 0.236 68 G C -0.143 174.740 174.900 -0.030 0.000 0.991 68 G CA 0.125 45.207 45.100 -0.030 0.000 0.629 68 G HN 0.497 nan 8.290 nan 0.000 0.517 69 Q N 0.101 119.883 119.800 -0.030 0.000 2.443 69 Q HA 0.481 4.817 4.340 -0.007 0.000 0.232 69 Q C 1.581 177.556 176.000 -0.042 0.000 1.026 69 Q CA 0.703 56.492 55.803 -0.023 0.000 0.924 69 Q CB 0.593 29.326 28.738 -0.009 0.000 1.256 69 Q HN 0.472 nan 8.270 nan 0.000 0.519 70 T N -3.093 111.439 114.554 -0.037 0.000 3.092 70 T HA 0.046 4.392 4.350 -0.007 0.000 0.258 70 T C 0.393 175.023 174.700 -0.117 0.000 1.031 70 T CA -0.045 62.012 62.100 -0.073 0.000 0.925 70 T CB -0.475 68.365 68.868 -0.046 0.000 1.036 70 T HN 0.719 nan 8.240 nan 0.000 0.544 71 N N 0.281 118.944 118.700 -0.062 0.000 2.455 71 N HA 0.313 5.048 4.740 -0.007 0.000 0.258 71 N C -0.350 175.078 175.510 -0.137 0.000 1.158 71 N CA -0.627 52.417 53.050 -0.010 0.000 0.893 71 N CB -0.261 38.328 38.487 0.170 0.000 1.173 71 N HN 0.184 nan 8.380 nan 0.000 0.503 72 c N 0.370 118.750 118.600 -0.367 0.000 2.397 72 c HA 0.533 5.098 4.570 -0.007 0.000 0.343 72 c C -0.853 172.838 174.090 -0.666 0.000 1.188 72 c CA -0.427 55.708 56.329 -0.324 0.000 1.992 72 c CB -0.109 42.286 42.510 -0.192 0.000 2.358 72 c HN 0.455 nan 8.230 nan 0.000 0.518 73 Y N 0.605 120.837 120.300 -0.113 0.000 2.470 73 Y HA 0.471 5.017 4.550 -0.007 0.000 0.341 73 Y C -0.122 175.677 175.900 -0.168 0.000 1.021 73 Y CA -0.484 57.538 58.100 -0.129 0.000 1.025 73 Y CB 1.181 39.568 38.460 -0.121 0.000 1.266 73 Y HN 0.605 nan 8.280 nan 0.000 0.448 74 Q N 2.168 121.933 119.800 -0.058 0.000 2.293 74 Q HA 0.522 4.858 4.340 -0.007 0.000 0.261 74 Q C -0.613 175.288 176.000 -0.165 0.000 0.960 74 Q CA -0.857 54.883 55.803 -0.105 0.000 0.882 74 Q CB 1.398 30.068 28.738 -0.113 0.000 1.275 74 Q HN 0.809 nan 8.270 nan 0.000 0.445 75 S N 3.006 118.660 115.700 -0.076 0.000 2.549 75 S HA 0.075 4.541 4.470 -0.007 0.000 0.279 75 S C 0.387 175.015 174.600 0.047 0.000 1.321 75 S CA -0.359 57.807 58.200 -0.057 0.000 1.054 75 S CB 0.364 63.595 63.200 0.053 0.000 0.899 75 S HN 0.660 nan 8.310 nan 0.000 0.497 76 Y N 2.175 122.544 120.300 0.115 0.000 2.293 76 Y HA 0.059 4.604 4.550 -0.008 0.000 0.291 76 Y C 1.482 177.524 175.900 0.237 0.000 1.137 76 Y CA 0.389 58.552 58.100 0.106 0.000 1.202 76 Y CB -0.541 37.950 38.460 0.051 0.000 0.990 76 Y HN 0.578 nan 8.280 nan 0.000 0.537 77 S N -0.384 115.517 115.700 0.334 0.000 2.549 77 S HA 0.351 4.817 4.470 -0.007 0.000 0.297 77 S C 0.172 174.770 174.600 -0.003 0.000 1.115 77 S CA -0.837 57.477 58.200 0.191 0.000 1.059 77 S CB 1.356 64.617 63.200 0.102 0.000 1.046 77 S HN 0.298 nan 8.310 nan 0.000 0.506 78 T N 0.682 115.053 114.554 -0.305 0.000 2.926 78 T HA 0.526 4.872 4.350 -0.007 0.000 0.307 78 T C -0.144 174.481 174.700 -0.125 0.000 1.059 78 T CA -0.350 61.502 62.100 -0.413 0.000 1.122 78 T CB -0.097 68.538 68.868 -0.389 0.000 0.972 78 T HN 0.506 nan 8.240 nan 0.000 0.545 79 M N 1.876 121.439 119.600 -0.063 0.000 2.644 79 M HA 0.386 4.862 4.480 -0.007 0.000 0.304 79 M C 0.230 176.553 176.300 0.039 0.000 1.215 79 M CA -0.971 54.337 55.300 0.014 0.000 0.871 79 M CB 2.526 35.160 32.600 0.057 0.000 1.740 79 M HN 0.738 nan 8.290 nan 0.000 0.464 80 S N 2.906 118.648 115.700 0.069 0.000 2.455 80 S HA 0.524 4.990 4.470 -0.007 0.000 0.278 80 S C -0.636 174.068 174.600 0.174 0.000 1.216 80 S CA -0.620 57.643 58.200 0.105 0.000 1.055 80 S CB -0.490 62.772 63.200 0.102 0.000 0.939 80 S HN 0.535 nan 8.310 nan 0.000 0.494 81 I N 2.004 122.665 120.570 0.153 0.000 3.002 81 I HA 0.735 4.901 4.170 -0.007 0.000 0.310 81 I C -0.816 175.385 176.117 0.140 0.000 1.087 81 I CA -0.772 60.602 61.300 0.123 0.000 1.017 81 I CB 2.545 40.603 38.000 0.096 0.000 1.226 81 I HN 0.319 nan 8.210 nan 0.000 0.443 82 T N 1.970 116.581 114.554 0.096 0.000 2.890 82 T HA 0.336 4.682 4.350 -0.007 0.000 0.295 82 T C -1.069 173.698 174.700 0.112 0.000 0.993 82 T CA -0.404 61.770 62.100 0.124 0.000 0.979 82 T CB 0.895 69.860 68.868 0.162 0.000 0.967 82 T HN 0.512 nan 8.240 nan 0.000 0.441 83 D N 1.856 122.302 120.400 0.076 0.000 2.256 83 D HA 0.332 4.968 4.640 -0.007 0.000 0.250 83 D C -0.362 175.999 176.300 0.102 0.000 1.093 83 D CA -0.258 53.769 54.000 0.044 0.000 0.882 83 D CB 1.033 41.858 40.800 0.040 0.000 1.185 83 D HN 0.483 nan 8.370 nan 0.000 0.437 84 c N 3.190 121.835 118.600 0.075 0.000 2.301 84 c HA 0.469 5.035 4.570 -0.007 0.000 0.323 84 c C 0.505 174.706 174.090 0.185 0.000 1.265 84 c CA -0.794 55.611 56.329 0.126 0.000 1.503 84 c CB 0.221 42.736 42.510 0.008 0.000 2.195 84 c HN 0.402 nan 8.230 nan 0.000 0.477 85 R N 2.144 122.795 120.500 0.253 0.000 2.439 85 R HA 0.298 4.634 4.340 -0.007 0.000 0.310 85 R C -0.143 176.288 176.300 0.219 0.000 0.955 85 R CA -0.305 55.929 56.100 0.224 0.000 0.853 85 R CB 1.126 31.495 30.300 0.116 0.000 1.171 85 R HN 0.892 nan 8.270 nan 0.000 0.449 86 E N 2.154 122.415 120.200 0.103 0.000 2.442 86 E HA -0.051 4.295 4.350 -0.007 0.000 0.262 86 E C -0.165 176.350 176.600 -0.142 0.000 1.004 86 E CA 0.216 56.435 56.400 -0.301 0.000 0.928 86 E CB 0.752 30.251 29.700 -0.335 0.000 0.937 86 E HN 0.613 nan 8.360 nan 0.000 0.446 87 T N 0.829 115.280 114.554 -0.172 0.000 2.754 87 T HA 0.279 4.625 4.350 -0.007 0.000 0.286 87 T C 1.228 175.885 174.700 -0.072 0.000 0.997 87 T CA -0.297 61.755 62.100 -0.080 0.000 0.982 87 T CB 1.367 70.197 68.868 -0.062 0.000 1.027 87 T HN 0.500 nan 8.240 nan 0.000 0.529 88 G N -0.097 108.679 108.800 -0.040 0.000 2.464 88 G HA2 -0.072 3.884 3.960 -0.007 0.000 0.217 88 G HA3 -0.072 3.884 3.960 -0.007 0.000 0.217 88 G C 1.646 176.526 174.900 -0.034 0.000 1.138 88 G CA 0.655 45.736 45.100 -0.032 0.000 0.793 88 G HN 0.928 nan 8.290 nan 0.000 0.539 89 S N -0.355 115.323 115.700 -0.037 0.000 2.524 89 S HA 0.214 4.680 4.470 -0.007 0.000 0.216 89 S C 1.270 175.844 174.600 -0.044 0.000 0.987 89 S CA 0.498 58.679 58.200 -0.032 0.000 0.909 89 S CB -0.066 63.120 63.200 -0.024 0.000 0.781 89 S HN 0.212 nan 8.310 nan 0.000 0.521 90 S N 1.927 117.584 115.700 -0.072 0.000 2.563 90 S HA 0.183 4.649 4.470 -0.007 0.000 0.294 90 S C -0.372 174.195 174.600 -0.056 0.000 1.279 90 S CA -0.055 58.087 58.200 -0.098 0.000 1.069 90 S CB 0.050 63.130 63.200 -0.200 0.000 0.828 90 S HN 0.601 nan 8.310 nan 0.000 0.497 91 K N 4.205 124.587 120.400 -0.031 0.000 2.615 91 K HA 0.178 4.494 4.320 -0.007 0.000 0.249 91 K C -1.273 175.357 176.600 0.049 0.000 0.977 91 K CA -0.741 55.556 56.287 0.016 0.000 0.833 91 K CB 0.825 33.331 32.500 0.010 0.000 1.208 91 K HN 0.734 nan 8.250 nan 0.000 0.443 92 Y N 5.185 125.467 120.300 -0.031 0.000 2.805 92 Y HA -0.013 4.533 4.550 -0.007 0.000 0.337 92 Y C -1.585 174.309 175.900 -0.010 0.000 1.252 92 Y CA -0.237 57.855 58.100 -0.015 0.000 1.515 92 Y CB 0.852 39.307 38.460 -0.008 0.000 1.305 92 Y HN 0.585 nan 8.280 nan 0.000 0.600 93 P HA 0.002 nan 4.420 nan 0.000 0.245 93 P C -0.337 176.710 177.300 -0.421 0.000 1.206 93 P CA 0.601 63.031 63.100 -1.116 0.000 0.781 93 P CB 0.221 31.353 31.700 -0.947 0.000 0.994 94 N N 0.730 119.304 118.700 -0.210 0.000 3.254 94 N HA 0.020 4.755 4.740 -0.007 0.000 0.308 94 N C -0.745 174.728 175.510 -0.062 0.000 1.281 94 N CA -0.263 52.722 53.050 -0.107 0.000 1.212 94 N CB -1.206 37.236 38.487 -0.074 0.000 1.478 94 N HN 0.015 nan 8.380 nan 0.000 0.548 95 c N 1.182 119.761 118.600 -0.035 0.000 2.634 95 c HA 0.523 5.089 4.570 -0.007 0.000 0.418 95 c C 0.985 175.042 174.090 -0.054 0.000 1.373 95 c CA -0.946 55.363 56.329 -0.034 0.000 1.756 95 c CB -1.339 41.242 42.510 0.118 0.000 2.589 95 c HN 0.633 nan 8.230 nan 0.000 0.602 96 A N 3.408 126.079 122.820 -0.248 0.000 2.355 96 A HA 0.846 5.162 4.320 -0.007 0.000 0.317 96 A C -1.274 176.092 177.584 -0.362 0.000 1.094 96 A CA -0.397 51.550 52.037 -0.148 0.000 0.764 96 A CB 0.734 19.687 19.000 -0.079 0.000 1.230 96 A HN 0.818 nan 8.150 nan 0.000 0.448 97 Y N 0.585 120.901 120.300 0.027 0.000 2.512 97 Y HA 0.472 5.018 4.550 -0.006 0.000 0.348 97 Y C 0.274 176.202 175.900 0.047 0.000 0.990 97 Y CA -0.761 57.363 58.100 0.040 0.000 1.033 97 Y CB 2.129 40.621 38.460 0.054 0.000 1.259 97 Y HN 0.661 nan 8.280 nan 0.000 0.461 98 K N 1.891 122.408 120.400 0.196 0.000 2.276 98 K HA 0.315 4.631 4.320 -0.007 0.000 0.285 98 K C -0.912 175.788 176.600 0.167 0.000 1.062 98 K CA -0.105 56.266 56.287 0.141 0.000 0.918 98 K CB 0.629 33.185 32.500 0.094 0.000 1.055 98 K HN 0.733 nan 8.250 nan 0.000 0.477 99 T N 3.185 117.828 114.554 0.149 0.000 2.771 99 T HA 0.208 4.554 4.350 -0.007 0.000 0.291 99 T C -0.685 174.078 174.700 0.104 0.000 0.954 99 T CA -0.130 62.066 62.100 0.160 0.000 1.045 99 T CB 1.155 70.132 68.868 0.182 0.000 0.917 99 T HN 0.496 nan 8.240 nan 0.000 0.484 100 T N 4.756 119.368 114.554 0.096 0.000 2.906 100 T HA 0.283 4.629 4.350 -0.007 0.000 0.302 100 T C -0.448 174.279 174.700 0.044 0.000 1.002 100 T CA -0.764 61.373 62.100 0.061 0.000 0.988 100 T CB 1.353 70.258 68.868 0.061 0.000 0.972 100 T HN 0.343 nan 8.240 nan 0.000 0.447 101 Q N 1.832 121.641 119.800 0.015 0.000 2.259 101 Q HA 0.783 5.119 4.340 -0.007 0.000 0.249 101 Q C -0.427 175.581 176.000 0.014 0.000 0.914 101 Q CA -0.221 55.582 55.803 -0.001 0.000 0.904 101 Q CB 1.873 30.583 28.738 -0.046 0.000 1.213 101 Q HN 0.914 nan 8.270 nan 0.000 0.428 102 A N 3.370 126.205 122.820 0.025 0.000 2.586 102 A HA 0.561 4.877 4.320 -0.007 0.000 0.290 102 A C -1.345 176.255 177.584 0.026 0.000 1.086 102 A CA -0.799 51.253 52.037 0.025 0.000 0.665 102 A CB 1.373 20.395 19.000 0.036 0.000 1.279 102 A HN 0.771 nan 8.150 nan 0.000 0.423 103 N N 1.100 119.807 118.700 0.011 0.000 2.531 103 N HA 0.432 5.168 4.740 -0.007 0.000 0.268 103 N C -1.389 174.102 175.510 -0.032 0.000 1.023 103 N CA -0.348 52.697 53.050 -0.007 0.000 0.896 103 N CB 1.701 40.174 38.487 -0.023 0.000 1.233 103 N HN 0.551 nan 8.380 nan 0.000 0.512 104 K N 0.680 121.062 120.400 -0.029 0.000 2.466 104 K HA 0.410 4.726 4.320 -0.007 0.000 0.260 104 K C -0.787 175.760 176.600 -0.089 0.000 1.011 104 K CA -0.841 55.422 56.287 -0.041 0.000 0.871 104 K CB 2.005 34.538 32.500 0.055 0.000 1.404 104 K HN 0.372 nan 8.250 nan 0.000 0.450 105 H N 1.504 120.600 119.070 0.043 0.000 2.652 105 H HA 0.196 4.748 4.556 -0.006 0.000 0.349 105 H C 0.158 175.489 175.328 0.004 0.000 1.099 105 H CA 0.078 56.140 56.048 0.023 0.000 1.417 105 H CB 0.632 30.401 29.762 0.012 0.000 1.457 105 H HN 0.493 nan 8.280 nan 0.000 0.568 106 I N 0.117 120.736 120.570 0.082 0.000 2.707 106 I HA 0.530 4.695 4.170 -0.007 0.000 0.309 106 I C -0.466 175.553 176.117 -0.163 0.000 1.001 106 I CA -0.988 60.273 61.300 -0.066 0.000 1.129 106 I CB 1.671 39.645 38.000 -0.043 0.000 1.308 106 I HN 0.321 nan 8.210 nan 0.000 0.466 107 I N 5.232 125.586 120.570 -0.360 0.000 2.447 107 I HA 0.460 4.626 4.170 -0.007 0.000 0.287 107 I C -0.482 175.391 176.117 -0.406 0.000 1.023 107 I CA -0.915 60.210 61.300 -0.292 0.000 1.083 107 I CB 1.905 39.774 38.000 -0.218 0.000 1.245 107 I HN 0.535 nan 8.210 nan 0.000 0.434 108 V N 2.570 122.343 119.914 -0.234 0.000 2.864 108 V HA 0.926 5.042 4.120 -0.007 0.000 0.314 108 V C 0.013 176.056 176.094 -0.086 0.000 1.073 108 V CA -0.741 61.445 62.300 -0.190 0.000 0.956 108 V CB 1.724 33.430 31.823 -0.195 0.000 1.023 108 V HN 0.744 nan 8.190 nan 0.000 0.435 109 A N 1.924 124.709 122.820 -0.059 0.000 2.309 109 A HA 0.760 5.076 4.320 -0.007 0.000 0.298 109 A C -0.121 177.380 177.584 -0.140 0.000 1.165 109 A CA -0.316 51.714 52.037 -0.012 0.000 0.821 109 A CB 0.434 19.505 19.000 0.119 0.000 1.102 109 A HN 1.139 nan 8.150 nan 0.000 0.500 110 c N 1.363 119.869 118.600 -0.157 0.000 2.561 110 c HA 0.856 5.421 4.570 -0.007 0.000 0.319 110 c C 0.063 173.827 174.090 -0.544 0.000 1.198 110 c CA -0.466 55.545 56.329 -0.530 0.000 1.665 110 c CB 1.008 42.954 42.510 -0.940 0.000 2.258 110 c HN 0.973 nan 8.230 nan 0.000 0.493 111 E N 0.045 119.926 120.200 -0.531 0.000 2.412 111 E HA 0.603 4.949 4.350 -0.007 0.000 0.279 111 E C -0.354 176.217 176.600 -0.049 0.000 0.984 111 E CA -0.295 56.017 56.400 -0.147 0.000 0.788 111 E CB 2.288 31.952 29.700 -0.060 0.000 1.277 111 E HN 1.308 nan 8.360 nan 0.000 0.455 112 G N 1.580 110.462 108.800 0.136 0.000 2.661 112 G HA2 -0.141 3.815 3.960 -0.007 0.000 0.685 112 G HA3 -0.141 3.815 3.960 -0.007 0.000 0.685 112 G C -1.176 173.814 174.900 0.150 0.000 1.298 112 G CA -0.535 44.625 45.100 0.101 0.000 0.855 112 G HN 0.490 nan 8.290 nan 0.000 0.560 113 N N 1.040 119.789 118.700 0.081 0.000 2.573 113 N HA 0.671 5.407 4.740 -0.007 0.000 0.262 113 N C -1.778 173.755 175.510 0.038 0.000 1.029 113 N CA -1.204 51.884 53.050 0.065 0.000 0.882 113 N CB 0.925 39.437 38.487 0.042 0.000 1.204 113 N HN 0.638 nan 8.380 nan 0.000 0.519 114 P HA 0.173 nan 4.420 nan 0.000 0.274 114 P C -1.098 176.254 177.300 0.087 0.000 1.237 114 P CA -0.209 62.922 63.100 0.052 0.000 0.793 114 P CB 0.337 32.052 31.700 0.024 0.000 0.977 115 Y N 2.024 122.288 120.300 -0.060 0.000 2.585 115 Y HA 0.372 4.918 4.550 -0.007 0.000 0.354 115 Y C 0.111 175.938 175.900 -0.122 0.000 1.024 115 Y CA -0.372 57.677 58.100 -0.085 0.000 1.321 115 Y CB -0.317 38.086 38.460 -0.096 0.000 1.151 115 Y HN 0.198 nan 8.280 nan 0.000 0.525 116 V N 3.983 123.716 119.914 -0.302 0.000 3.141 116 V HA 0.757 4.873 4.120 -0.007 0.000 0.312 116 V C -2.955 172.856 176.094 -0.472 0.000 1.157 116 V CA -3.366 58.743 62.300 -0.319 0.000 1.041 116 V CB 2.024 33.735 31.823 -0.187 0.000 1.071 116 V HN 0.443 nan 8.190 nan 0.000 0.441 117 P HA 0.322 nan 4.420 nan 0.000 0.271 117 P C 0.441 177.229 177.300 -0.854 0.000 1.216 117 P CA 0.233 62.810 63.100 -0.871 0.000 0.771 117 P CB 1.078 31.913 31.700 -1.442 0.000 0.864 118 V N -0.433 119.107 119.914 -0.623 0.000 3.485 118 V HA 0.348 4.464 4.120 -0.007 0.000 0.280 118 V C 0.115 175.923 176.094 -0.476 0.000 1.495 118 V CA 0.503 62.521 62.300 -0.470 0.000 1.018 118 V CB -0.486 31.032 31.823 -0.508 0.000 0.818 118 V HN 0.455 nan 8.190 nan 0.000 0.436 119 H N -0.228 118.891 119.070 0.081 0.000 2.930 119 H HA 0.521 5.073 4.556 -0.007 0.000 0.371 119 H C -1.925 173.553 175.328 0.250 0.000 1.169 119 H CA -0.883 55.309 56.048 0.240 0.000 1.157 119 H CB 2.474 32.297 29.762 0.102 0.000 1.789 119 H HN 0.223 nan 8.280 nan 0.000 0.547 120 F N 1.920 121.961 119.950 0.152 0.000 2.361 120 F HA 0.155 4.677 4.527 -0.008 0.000 0.364 120 F C 0.798 176.569 175.800 -0.049 0.000 1.120 120 F CA -0.357 57.596 58.000 -0.078 0.000 1.102 120 F CB 0.719 39.309 39.000 -0.684 0.000 1.183 120 F HN 0.521 nan 8.300 nan 0.000 0.476 121 D N 3.524 123.783 120.400 -0.234 0.000 2.259 121 D HA 0.389 5.025 4.640 -0.007 0.000 0.216 121 D C -0.097 176.152 176.300 -0.086 0.000 0.961 121 D CA 1.198 55.134 54.000 -0.107 0.000 0.878 121 D CB 0.499 41.223 40.800 -0.126 0.000 1.009 121 D HN 0.608 nan 8.370 nan 0.000 0.490 122 A N -1.188 121.463 122.820 -0.282 0.000 2.515 122 A HA 0.570 4.886 4.320 -0.007 0.000 0.292 122 A C -1.374 176.136 177.584 -0.123 0.000 1.065 122 A CA -0.229 51.765 52.037 -0.072 0.000 0.641 122 A CB 0.628 19.603 19.000 -0.042 0.000 1.306 122 A HN 0.171 nan 8.150 nan 0.000 0.441 123 S N -0.669 115.080 115.700 0.082 0.000 2.548 123 S HA 0.874 5.340 4.470 -0.007 0.000 0.286 123 S C -1.009 173.641 174.600 0.083 0.000 1.098 123 S CA -0.535 57.730 58.200 0.108 0.000 0.930 123 S CB 1.572 64.905 63.200 0.221 0.000 1.070 123 S HN 1.735 nan 8.310 nan 0.000 0.480 124 V N 2.073 122.047 119.914 0.100 0.000 2.971 124 V HA 0.532 4.648 4.120 -0.007 0.000 0.309 124 V C 1.245 177.434 176.094 0.157 0.000 1.130 124 V CA -0.187 62.175 62.300 0.105 0.000 0.964 124 V CB 1.857 33.727 31.823 0.079 0.000 1.029 124 V HN 1.141 nan 8.190 nan 0.000 0.427 125 S N 2.527 118.303 115.700 0.127 0.000 2.336 125 S HA 0.347 4.813 4.470 -0.007 0.000 0.216 125 S C 1.033 175.756 174.600 0.204 0.000 1.032 125 S CA 1.069 59.350 58.200 0.135 0.000 0.973 125 S CB -0.246 63.005 63.200 0.084 0.000 0.888 125 S HN 2.548 nan 8.310 nan 0.000 0.455 130 G N 3.193 112.000 108.800 0.011 0.000 2.826 130 G HA2 -0.008 3.947 3.960 -0.007 0.000 0.623 130 G HA3 -0.008 3.947 3.960 -0.007 0.000 0.623 130 G C -0.700 174.203 174.900 0.005 0.000 1.127 130 G CA -0.191 44.910 45.100 0.003 0.000 1.165 130 G HN 0.691 nan 8.290 nan 0.000 0.504 131 K N 1.418 121.822 120.400 0.006 0.000 2.412 131 K HA 0.433 4.749 4.320 -0.007 0.000 0.281 131 K C -0.060 176.546 176.600 0.009 0.000 1.027 131 K CA -0.189 56.104 56.287 0.009 0.000 0.989 131 K CB 1.865 34.370 32.500 0.009 0.000 0.935 131 K HN 0.454 nan 8.250 nan 0.000 0.475 132 E N 2.740 122.947 120.200 0.013 0.000 2.191 132 E HA 0.069 4.415 4.350 -0.007 0.000 0.278 132 E C -0.532 176.080 176.600 0.019 0.000 0.972 132 E CA -0.796 55.615 56.400 0.018 0.000 0.804 132 E CB 1.362 31.073 29.700 0.019 0.000 1.110 132 E HN 0.757 nan 8.360 nan 0.000 0.394 133 T N 0.955 115.522 114.554 0.021 0.000 2.900 133 T HA 0.209 4.555 4.350 -0.007 0.000 0.307 133 T C 1.230 175.940 174.700 0.017 0.000 1.065 133 T CA -0.007 62.102 62.100 0.015 0.000 1.105 133 T CB 1.502 70.378 68.868 0.013 0.000 0.979 133 T HN 0.506 nan 8.240 nan 0.000 0.544 134 A N 2.107 124.926 122.820 -0.000 0.000 1.940 134 A HA 0.134 4.450 4.320 -0.007 0.000 0.219 134 A C 2.655 180.240 177.584 0.001 0.000 1.176 134 A CA 1.864 53.889 52.037 -0.021 0.000 0.631 134 A CB -1.490 17.465 19.000 -0.075 0.000 0.814 134 A HN 1.272 nan 8.150 nan 0.000 0.446 135 A N -0.201 122.618 122.820 -0.001 0.000 1.898 135 A HA 0.189 4.505 4.320 -0.007 0.000 0.216 135 A C 2.504 180.157 177.584 0.116 0.000 1.181 135 A CA 1.991 54.044 52.037 0.027 0.000 0.620 135 A CB -1.000 17.995 19.000 -0.008 0.000 0.819 135 A HN 1.067 nan 8.150 nan 0.000 0.442 136 A N -0.323 122.550 122.820 0.089 0.000 1.933 136 A HA -0.156 4.160 4.320 -0.007 0.000 0.218 136 A C 2.130 179.783 177.584 0.114 0.000 1.175 136 A CA 1.939 54.046 52.037 0.116 0.000 0.628 136 A CB -0.419 18.635 19.000 0.089 0.000 0.814 136 A HN 0.551 nan 8.150 nan 0.000 0.444 137 K N -1.490 118.958 120.400 0.080 0.000 2.097 137 K HA -0.135 4.181 4.320 -0.007 0.000 0.205 137 K C 1.783 178.414 176.600 0.052 0.000 1.050 137 K CA 1.457 57.764 56.287 0.033 0.000 0.938 137 K CB -0.306 32.211 32.500 0.029 0.000 0.718 137 K HN 0.424 nan 8.250 nan 0.000 0.442 138 F N 2.277 122.232 119.950 0.008 0.000 2.134 138 F HA -0.163 4.360 4.527 -0.005 0.000 0.299 138 F C 1.775 177.628 175.800 0.087 0.000 1.097 138 F CA 1.712 59.766 58.000 0.091 0.000 1.264 138 F CB 0.043 39.079 39.000 0.061 0.000 1.001 138 F HN 0.118 nan 8.300 nan 0.000 0.479 139 E N -0.094 120.240 120.200 0.224 0.000 2.072 139 E HA -0.248 4.098 4.350 -0.007 0.000 0.191 139 E C 2.303 178.923 176.600 0.033 0.000 0.985 139 E CA 1.134 57.629 56.400 0.159 0.000 0.801 139 E CB -0.292 29.558 29.700 0.251 0.000 0.750 139 E HN 0.408 nan 8.360 nan 0.000 0.452 140 R N 1.006 121.473 120.500 -0.055 0.000 2.075 140 R HA -0.149 4.187 4.340 -0.007 0.000 0.232 140 R C 2.099 178.188 176.300 -0.352 0.000 1.126 140 R CA 1.457 57.335 56.100 -0.370 0.000 0.963 140 R CB 0.095 30.026 30.300 -0.615 0.000 0.858 140 R HN 0.184 nan 8.270 nan 0.000 0.435 141 Q N -1.562 117.976 119.800 -0.436 0.000 2.269 141 Q HA -0.080 4.256 4.340 -0.007 0.000 0.201 141 Q C 0.663 175.974 176.000 -1.149 0.000 0.946 141 Q CA 1.189 56.533 55.803 -0.764 0.000 0.877 141 Q CB 0.454 28.627 28.738 -0.942 0.000 0.963 141 Q HN 0.631 nan 8.270 nan 0.000 0.472 142 H N -2.164 116.554 119.070 -0.586 0.000 3.398 142 H HA 0.245 4.797 4.556 -0.006 0.000 0.260 142 H C -0.336 174.781 175.328 -0.351 0.000 1.189 142 H CA -0.324 55.283 56.048 -0.735 0.000 1.145 142 H CB 0.934 30.027 29.762 -1.115 0.000 1.599 142 H HN -0.018 nan 8.280 nan 0.000 0.615 143 M N 1.353 120.928 119.600 -0.041 0.000 2.205 143 M HA 0.229 4.705 4.480 -0.007 0.000 0.344 143 M C -0.915 175.470 176.300 0.141 0.000 1.085 143 M CA -0.429 54.917 55.300 0.077 0.000 1.001 143 M CB 1.347 34.018 32.600 0.119 0.000 1.626 143 M HN 0.071 nan 8.290 nan 0.000 0.442 144 D N 1.288 121.737 120.400 0.081 0.000 2.400 144 D HA 0.322 4.958 4.640 -0.007 0.000 0.272 144 D C 0.021 176.387 176.300 0.111 0.000 1.220 144 D CA -0.044 53.998 54.000 0.071 0.000 0.897 144 D CB 0.802 41.623 40.800 0.034 0.000 1.134 144 D HN 0.402 nan 8.370 nan 0.000 0.507 145 S N -0.005 115.750 115.700 0.091 0.000 2.603 145 S HA -0.083 4.383 4.470 -0.007 0.000 0.220 145 S C 1.954 176.597 174.600 0.071 0.000 0.967 145 S CA 0.585 58.833 58.200 0.079 0.000 0.920 145 S CB 0.067 63.289 63.200 0.037 0.000 0.773 145 S HN 0.570 nan 8.310 nan 0.000 0.529 146 S N 0.510 116.257 115.700 0.078 0.000 2.453 146 S HA 0.020 4.486 4.470 -0.007 0.000 0.231 146 S C 0.835 175.474 174.600 0.065 0.000 1.005 146 S CA 0.611 58.844 58.200 0.054 0.000 0.949 146 S CB -0.060 63.161 63.200 0.036 0.000 0.774 146 S HN 0.335 nan 8.310 nan 0.000 0.510 147 T N 0.216 114.838 114.554 0.113 0.000 2.900 147 T HA 0.504 4.850 4.350 -0.007 0.000 0.303 147 T C 0.680 175.381 174.700 0.002 0.000 1.142 147 T CA -0.063 62.065 62.100 0.047 0.000 1.007 147 T CB 1.836 70.719 68.868 0.025 0.000 1.156 147 T HN 0.215 nan 8.240 nan 0.000 0.490 148 S N 1.639 117.274 115.700 -0.108 0.000 2.496 148 S HA 0.605 5.071 4.470 -0.007 0.000 0.224 148 S C 0.703 175.076 174.600 -0.380 0.000 0.996 148 S CA 0.357 58.479 58.200 -0.130 0.000 0.927 148 S CB -0.096 63.057 63.200 -0.077 0.000 0.774 148 S HN 1.276 nan 8.310 nan 0.000 0.524 149 A N 0.051 122.478 122.820 -0.655 0.000 2.522 149 A HA 0.730 5.046 4.320 -0.007 0.000 0.291 149 A C -0.819 176.334 177.584 -0.718 0.000 1.039 149 A CA -0.536 50.992 52.037 -0.849 0.000 0.643 149 A CB -0.067 18.704 19.000 -0.381 0.000 1.310 149 A HN 1.053 nan 8.150 nan 0.000 0.436 150 A N 0.663 123.084 122.820 -0.665 0.000 2.491 150 A HA 0.497 4.813 4.320 -0.007 0.000 0.261 150 A C 1.270 178.719 177.584 -0.225 0.000 1.101 150 A CA 0.552 52.260 52.037 -0.547 0.000 0.772 150 A CB -0.350 18.333 19.000 -0.528 0.000 1.043 150 A HN 2.046 nan 8.150 nan 0.000 0.501 151 S N 1.415 117.056 115.700 -0.098 0.000 2.501 151 S HA 0.220 4.686 4.470 -0.007 0.000 0.220 151 S C 0.744 175.339 174.600 -0.008 0.000 0.997 151 S CA 0.557 58.730 58.200 -0.045 0.000 0.919 151 S CB -0.459 62.733 63.200 -0.013 0.000 0.778 151 S HN 1.808 nan 8.310 nan 0.000 0.523 152 S N 0.389 116.105 115.700 0.026 0.000 2.643 152 S HA 0.492 4.958 4.470 -0.007 0.000 0.270 152 S C 0.494 175.136 174.600 0.069 0.000 1.166 152 S CA -0.049 58.175 58.200 0.040 0.000 0.815 152 S CB 0.880 64.107 63.200 0.044 0.000 1.139 152 S HN 0.366 nan 8.310 nan 0.000 0.472 153 S N 0.463 116.199 115.700 0.060 0.000 2.555 153 S HA 0.043 4.509 4.470 -0.007 0.000 0.230 153 S C 0.909 175.568 174.600 0.099 0.000 0.978 153 S CA 0.596 58.840 58.200 0.075 0.000 0.934 153 S CB -0.713 62.520 63.200 0.054 0.000 0.766 153 S HN 0.636 nan 8.310 nan 0.000 0.533 154 N N 0.456 119.212 118.700 0.094 0.000 2.336 154 N HA 0.157 4.893 4.740 -0.007 0.000 0.189 154 N C 0.805 176.367 175.510 0.086 0.000 1.113 154 N CA -0.057 53.042 53.050 0.081 0.000 0.858 154 N CB -0.398 38.117 38.487 0.047 0.000 0.970 154 N HN 0.604 nan 8.380 nan 0.000 0.471 155 Y N 0.689 120.987 120.300 -0.003 0.000 2.081 155 Y HA -0.343 4.203 4.550 -0.007 0.000 0.280 155 Y C 2.277 178.141 175.900 -0.060 0.000 1.163 155 Y CA 1.831 59.909 58.100 -0.036 0.000 1.135 155 Y CB -0.423 38.021 38.460 -0.026 0.000 0.970 155 Y HN 0.080 nan 8.280 nan 0.000 0.498 156 c N 0.638 119.307 118.600 0.114 0.000 2.446 156 c HA -0.157 4.409 4.570 -0.007 0.000 0.277 156 c C 2.449 176.478 174.090 -0.103 0.000 1.275 156 c CA 1.355 57.676 56.329 -0.013 0.000 1.727 156 c CB -1.673 40.916 42.510 0.133 0.000 2.010 156 c HN 0.665 nan 8.230 nan 0.000 0.486 157 N N 0.342 119.079 118.700 0.061 0.000 2.060 157 N HA -0.248 4.488 4.740 -0.007 0.000 0.195 157 N C 1.833 177.334 175.510 -0.016 0.000 1.028 157 N CA 1.554 54.671 53.050 0.110 0.000 0.861 157 N CB -0.187 38.361 38.487 0.102 0.000 1.029 157 N HN 0.683 nan 8.380 nan 0.000 0.428 158 Q N -0.307 119.427 119.800 -0.110 0.000 2.062 158 Q HA 0.042 4.377 4.340 -0.007 0.000 0.196 158 Q C 2.043 177.893 176.000 -0.251 0.000 0.967 158 Q CA 0.861 56.570 55.803 -0.157 0.000 0.832 158 Q CB 0.076 28.713 28.738 -0.168 0.000 0.899 158 Q HN 0.356 nan 8.270 nan 0.000 0.442 159 M N -0.044 119.284 119.600 -0.453 0.000 2.132 159 M HA -0.065 4.411 4.480 -0.007 0.000 0.263 159 M C 2.090 178.204 176.300 -0.310 0.000 1.065 159 M CA 1.210 56.160 55.300 -0.583 0.000 1.122 159 M CB -0.544 31.322 32.600 -1.223 0.000 1.365 159 M HN 0.307 nan 8.290 nan 0.000 0.411 160 M N -0.059 119.394 119.600 -0.245 0.000 2.149 160 M HA -0.200 4.276 4.480 -0.007 0.000 0.261 160 M C 2.071 178.319 176.300 -0.086 0.000 1.064 160 M CA 1.560 56.748 55.300 -0.186 0.000 1.102 160 M CB -1.291 30.978 32.600 -0.552 0.000 1.369 160 M HN 0.268 nan 8.290 nan 0.000 0.408 161 K N 0.509 120.868 120.400 -0.067 0.000 2.007 161 K HA -0.105 4.211 4.320 -0.007 0.000 0.206 161 K C 2.147 178.730 176.600 -0.029 0.000 1.047 161 K CA 1.805 58.082 56.287 -0.016 0.000 0.937 161 K CB -0.038 32.460 32.500 -0.004 0.000 0.718 161 K HN 0.326 nan 8.250 nan 0.000 0.438 162 S N 0.335 115.997 115.700 -0.063 0.000 2.419 162 S HA -0.063 4.403 4.470 -0.007 0.000 0.233 162 S C 1.594 176.184 174.600 -0.017 0.000 1.016 162 S CA 0.581 58.761 58.200 -0.034 0.000 0.974 162 S CB -0.180 62.981 63.200 -0.064 0.000 0.786 162 S HN 0.231 nan 8.310 nan 0.000 0.492 163 R N 1.699 122.157 120.500 -0.070 0.000 2.356 163 R HA 0.271 4.607 4.340 -0.007 0.000 0.234 163 R C -0.081 176.141 176.300 -0.129 0.000 0.929 163 R CA 0.300 56.320 56.100 -0.133 0.000 1.084 163 R CB -1.508 28.733 30.300 -0.097 0.000 1.105 163 R HN 0.722 nan 8.270 nan 0.000 0.515 164 N N 0.313 118.982 118.700 -0.052 0.000 2.747 164 N HA -0.168 4.568 4.740 -0.007 0.000 0.249 164 N C 0.074 175.568 175.510 -0.027 0.000 1.107 164 N CA 0.191 53.228 53.050 -0.021 0.000 0.707 164 N CB -1.277 37.199 38.487 -0.018 0.000 1.054 164 N HN 0.193 nan 8.380 nan 0.000 0.555 165 L N -0.094 121.109 121.223 -0.032 0.000 2.611 165 L HA 0.123 4.459 4.340 -0.007 0.000 0.229 165 L C 1.481 178.382 176.870 0.052 0.000 1.137 165 L CA 0.980 55.803 54.840 -0.029 0.000 0.901 165 L CB -0.162 41.846 42.059 -0.085 0.000 1.098 165 L HN 0.391 nan 8.230 nan 0.000 0.456 166 T N -6.052 108.556 114.554 0.091 0.000 3.337 166 T HA 0.099 4.445 4.350 -0.007 0.000 0.299 166 T C 1.365 176.200 174.700 0.224 0.000 0.998 166 T CA -0.471 61.739 62.100 0.183 0.000 0.948 166 T CB 0.356 69.353 68.868 0.215 0.000 1.170 166 T HN -0.100 nan 8.240 nan 0.000 0.508 167 K N 1.821 122.305 120.400 0.141 0.000 2.002 167 K HA -0.087 4.229 4.320 -0.007 0.000 0.209 167 K C 0.797 177.524 176.600 0.212 0.000 1.048 167 K CA 1.857 58.234 56.287 0.149 0.000 0.930 167 K CB -0.101 32.446 32.500 0.079 0.000 0.714 167 K HN 0.399 nan 8.250 nan 0.000 0.438 168 D N -0.361 120.077 120.400 0.063 0.000 2.423 168 D HA 0.003 4.639 4.640 -0.007 0.000 0.212 168 D C 0.532 176.441 176.300 -0.651 0.000 1.060 168 D CA 0.250 54.170 54.000 -0.132 0.000 0.872 168 D CB 0.679 41.418 40.800 -0.102 0.000 1.012 168 D HN 0.211 nan 8.370 nan 0.000 0.503 169 R N -0.277 119.996 120.500 -0.379 0.000 2.728 169 R HA 0.315 4.651 4.340 -0.007 0.000 0.274 169 R C -1.371 174.946 176.300 0.028 0.000 1.030 169 R CA -0.671 55.181 56.100 -0.414 0.000 0.876 169 R CB -0.076 30.033 30.300 -0.317 0.000 1.259 169 R HN -0.157 nan 8.270 nan 0.000 0.468 170 c N 1.725 120.396 118.600 0.118 0.000 2.442 170 c HA 0.317 4.883 4.570 -0.007 0.000 0.362 170 c C 0.840 175.019 174.090 0.148 0.000 1.242 170 c CA -0.513 55.928 56.329 0.186 0.000 1.741 170 c CB -0.758 41.818 42.510 0.111 0.000 2.378 170 c HN 0.634 nan 8.230 nan 0.000 0.549 171 K N 4.550 125.058 120.400 0.180 0.000 2.419 171 K HA 0.042 4.358 4.320 -0.007 0.000 0.282 171 K C -1.517 175.218 176.600 0.225 0.000 1.056 171 K CA -0.703 55.662 56.287 0.130 0.000 1.035 171 K CB 0.733 33.266 32.500 0.054 0.000 0.921 171 K HN 0.371 nan 8.250 nan 0.000 0.472 172 P HA -0.106 nan 4.420 nan 0.000 0.216 172 P C -0.510 176.906 177.300 0.194 0.000 1.153 172 P CA 0.607 63.790 63.100 0.138 0.000 0.848 172 P CB 0.346 32.085 31.700 0.065 0.000 0.787 173 V N -0.730 119.261 119.914 0.128 0.000 2.760 173 V HA 0.531 4.647 4.120 -0.007 0.000 0.309 173 V C -0.770 175.330 176.094 0.009 0.000 1.077 173 V CA -0.572 61.782 62.300 0.090 0.000 0.910 173 V CB 1.927 33.791 31.823 0.068 0.000 1.008 173 V HN -0.040 nan 8.190 nan 0.000 0.424 174 N N 1.172 119.835 118.700 -0.062 0.000 2.516 174 N HA 0.555 5.291 4.740 -0.007 0.000 0.268 174 N C -1.269 174.045 175.510 -0.327 0.000 1.096 174 N CA -0.273 52.641 53.050 -0.226 0.000 0.954 174 N CB 2.366 40.630 38.487 -0.371 0.000 1.676 174 N HN 0.626 nan 8.380 nan 0.000 0.490 175 T N 2.465 116.718 114.554 -0.502 0.000 2.823 175 T HA 0.543 4.889 4.350 -0.007 0.000 0.279 175 T C -1.022 173.246 174.700 -0.721 0.000 0.998 175 T CA -0.145 61.607 62.100 -0.581 0.000 0.994 175 T CB 0.253 68.575 68.868 -0.909 0.000 0.960 175 T HN 0.248 nan 8.240 nan 0.000 0.448 176 F N 1.505 121.291 119.950 -0.273 0.000 2.450 176 F HA 0.588 5.111 4.527 -0.007 0.000 0.332 176 F C 0.047 175.618 175.800 -0.382 0.000 1.093 176 F CA -1.002 56.824 58.000 -0.290 0.000 1.003 176 F CB 1.467 40.363 39.000 -0.174 0.000 1.151 176 F HN 0.166 nan 8.300 nan 0.000 0.474 177 V N 3.061 122.889 119.914 -0.144 0.000 2.398 177 V HA 0.240 4.355 4.120 -0.007 0.000 0.286 177 V C -0.202 175.775 176.094 -0.195 0.000 1.026 177 V CA -0.842 61.389 62.300 -0.115 0.000 0.868 177 V CB 1.056 32.927 31.823 0.080 0.000 0.982 177 V HN 0.646 nan 8.190 nan 0.000 0.443 178 H N 4.354 123.471 119.070 0.078 0.000 2.508 178 H HA 0.510 5.061 4.556 -0.008 0.000 0.224 178 H C -0.333 175.021 175.328 0.042 0.000 1.723 178 H CA -0.229 55.848 56.048 0.048 0.000 1.251 178 H CB 0.421 30.184 29.762 0.002 0.000 1.627 178 H HN 0.644 nan 8.280 nan 0.000 0.543 179 E N 0.742 121.014 120.200 0.119 0.000 2.456 179 E HA 0.196 4.542 4.350 -0.007 0.000 0.276 179 E C -0.113 176.528 176.600 0.069 0.000 0.981 179 E CA -0.816 55.637 56.400 0.088 0.000 0.814 179 E CB 1.730 31.480 29.700 0.083 0.000 1.382 179 E HN 0.382 nan 8.360 nan 0.000 0.459 180 S N 0.096 115.822 115.700 0.043 0.000 2.573 180 S HA 0.020 4.486 4.470 -0.007 0.000 0.277 180 S C 1.183 175.810 174.600 0.045 0.000 1.346 180 S CA -0.477 57.737 58.200 0.023 0.000 1.034 180 S CB 0.572 63.771 63.200 -0.002 0.000 0.879 180 S HN 0.526 nan 8.310 nan 0.000 0.528 181 L N 2.565 123.814 121.223 0.045 0.000 2.083 181 L HA 0.022 4.357 4.340 -0.007 0.000 0.209 181 L C 2.611 179.506 176.870 0.042 0.000 1.083 181 L CA 2.323 57.205 54.840 0.070 0.000 0.752 181 L CB -1.544 40.562 42.059 0.079 0.000 0.899 181 L HN 0.970 nan 8.230 nan 0.000 0.433 182 A N -0.937 121.895 122.820 0.019 0.000 1.908 182 A HA -0.240 4.076 4.320 -0.007 0.000 0.218 182 A C 2.008 179.595 177.584 0.006 0.000 1.181 182 A CA 1.970 54.011 52.037 0.006 0.000 0.627 182 A CB -0.818 18.181 19.000 -0.002 0.000 0.818 182 A HN 0.495 nan 8.150 nan 0.000 0.445 183 D N -0.519 119.892 120.400 0.017 0.000 2.117 183 D HA -0.085 4.551 4.640 -0.007 0.000 0.197 183 D C 2.033 178.345 176.300 0.021 0.000 0.987 183 D CA 1.374 55.387 54.000 0.021 0.000 0.829 183 D CB -0.256 40.564 40.800 0.033 0.000 0.961 183 D HN 0.220 nan 8.370 nan 0.000 0.460 184 V N 0.534 120.474 119.914 0.043 0.000 2.379 184 V HA -0.202 3.914 4.120 -0.007 0.000 0.245 184 V C 2.349 178.432 176.094 -0.018 0.000 1.044 184 V CA 1.401 63.734 62.300 0.056 0.000 1.036 184 V CB -0.502 31.413 31.823 0.155 0.000 0.664 184 V HN 0.190 nan 8.190 nan 0.000 0.453 185 Q N 0.034 119.817 119.800 -0.029 0.000 2.170 185 Q HA -0.148 4.187 4.340 -0.007 0.000 0.203 185 Q C 2.354 178.288 176.000 -0.110 0.000 0.976 185 Q CA 1.587 57.337 55.803 -0.090 0.000 0.858 185 Q CB -0.397 28.306 28.738 -0.058 0.000 0.907 185 Q HN 0.673 nan 8.270 nan 0.000 0.433 186 A N 0.342 123.117 122.820 -0.074 0.000 2.070 186 A HA -0.109 4.206 4.320 -0.007 0.000 0.220 186 A C 2.211 179.710 177.584 -0.141 0.000 1.159 186 A CA 0.928 52.914 52.037 -0.084 0.000 0.656 186 A CB -0.418 18.556 19.000 -0.042 0.000 0.800 186 A HN 0.214 nan 8.150 nan 0.000 0.453 187 V N -0.917 118.911 119.914 -0.143 0.000 2.594 187 V HA -0.299 3.817 4.120 -0.007 0.000 0.253 187 V C 2.280 178.210 176.094 -0.273 0.000 1.069 187 V CA 1.776 63.969 62.300 -0.178 0.000 1.082 187 V CB -1.169 30.590 31.823 -0.107 0.000 0.680 187 V HN 0.712 nan 8.190 nan 0.000 0.469 188 c N -0.153 118.232 118.600 -0.358 0.000 2.466 188 c HA -0.007 4.559 4.570 -0.007 0.000 0.283 188 c C 2.296 175.954 174.090 -0.720 0.000 1.472 188 c CA 0.856 56.782 56.329 -0.672 0.000 1.765 188 c CB -1.390 40.772 42.510 -0.581 0.000 1.724 188 c HN 0.540 nan 8.230 nan 0.000 0.560 189 S N -0.495 114.973 115.700 -0.387 0.000 2.663 189 S HA 0.135 4.601 4.470 -0.007 0.000 0.243 189 S C 0.733 175.223 174.600 -0.184 0.000 1.009 189 S CA -0.148 57.909 58.200 -0.238 0.000 0.988 189 S CB 0.251 63.381 63.200 -0.117 0.000 0.896 189 S HN 0.684 nan 8.310 nan 0.000 0.502 190 Q N 1.326 120.964 119.800 -0.271 0.000 3.065 190 Q HA 0.346 4.682 4.340 -0.007 0.000 0.207 190 Q C 0.096 176.025 176.000 -0.118 0.000 1.165 190 Q CA -0.671 54.833 55.803 -0.499 0.000 0.371 190 Q CB 0.249 28.360 28.738 -1.046 0.000 5.665 190 Q HN 0.067 nan 8.270 nan 0.000 0.313 191 K N 2.422 122.723 120.400 -0.165 0.000 2.336 191 K HA 0.013 4.329 4.320 -0.007 0.000 0.290 191 K C -0.555 176.099 176.600 0.090 0.000 1.067 191 K CA 0.081 56.435 56.287 0.111 0.000 0.962 191 K CB -0.062 32.526 32.500 0.148 0.000 1.008 191 K HN 0.380 nan 8.250 nan 0.000 0.467 192 N N 3.964 122.711 118.700 0.079 0.000 2.475 192 N HA 0.064 4.800 4.740 -0.007 0.000 0.267 192 N C -0.643 174.743 175.510 -0.206 0.000 1.169 192 N CA -0.323 52.596 53.050 -0.218 0.000 0.947 192 N CB 0.686 39.110 38.487 -0.106 0.000 1.061 192 N HN 0.367 nan 8.380 nan 0.000 0.466 193 V N 0.385 120.115 119.914 -0.308 0.000 3.160 193 V HA 0.803 4.919 4.120 -0.007 0.000 0.310 193 V C -0.154 175.818 176.094 -0.204 0.000 1.181 193 V CA -1.216 60.969 62.300 -0.191 0.000 1.047 193 V CB 0.969 32.709 31.823 -0.138 0.000 1.068 193 V HN 0.688 nan 8.190 nan 0.000 0.441 194 A N 0.656 123.396 122.820 -0.134 0.000 2.425 194 A HA 0.573 4.889 4.320 -0.007 0.000 0.249 194 A C 0.460 177.978 177.584 -0.111 0.000 1.084 194 A CA -0.047 51.922 52.037 -0.113 0.000 0.781 194 A CB -0.191 18.763 19.000 -0.077 0.000 1.019 194 A HN 1.200 nan 8.150 nan 0.000 0.490 195 c N 1.215 119.755 118.600 -0.101 0.000 2.480 195 c HA 0.235 4.801 4.570 -0.007 0.000 0.358 195 c C 2.060 176.109 174.090 -0.068 0.000 1.309 195 c CA -0.551 55.725 56.329 -0.088 0.000 2.465 195 c CB 0.353 42.817 42.510 -0.078 0.000 2.379 195 c HN 1.042 nan 8.230 nan 0.000 0.642 196 K N 1.441 121.804 120.400 -0.062 0.000 2.152 196 K HA -0.173 4.143 4.320 -0.007 0.000 0.206 196 K C 1.450 178.024 176.600 -0.044 0.000 1.048 196 K CA 1.980 58.239 56.287 -0.047 0.000 0.933 196 K CB -0.210 32.267 32.500 -0.039 0.000 0.721 196 K HN 0.756 nan 8.250 nan 0.000 0.447 197 N N -0.435 118.234 118.700 -0.051 0.000 2.461 197 N HA -0.013 4.723 4.740 -0.007 0.000 0.188 197 N C 0.987 176.473 175.510 -0.039 0.000 1.134 197 N CA 1.036 54.058 53.050 -0.046 0.000 0.878 197 N CB 0.491 38.944 38.487 -0.057 0.000 0.972 197 N HN 0.253 nan 8.380 nan 0.000 0.456 198 G N -0.905 107.870 108.800 -0.042 0.000 2.195 198 G HA2 -0.298 3.658 3.960 -0.007 0.000 0.246 198 G HA3 -0.298 3.658 3.960 -0.007 0.000 0.246 198 G C -0.174 174.703 174.900 -0.039 0.000 0.984 198 G CA 0.181 45.258 45.100 -0.038 0.000 0.633 198 G HN 0.505 nan 8.290 nan 0.000 0.525 199 Q N 0.141 119.917 119.800 -0.040 0.000 2.382 199 Q HA 0.504 4.840 4.340 -0.007 0.000 0.229 199 Q C 1.169 177.136 176.000 -0.055 0.000 1.006 199 Q CA 0.682 56.464 55.803 -0.035 0.000 0.916 199 Q CB 0.601 29.326 28.738 -0.021 0.000 1.235 199 Q HN 0.472 nan 8.270 nan 0.000 0.512 200 T N -2.652 111.870 114.554 -0.053 0.000 3.293 200 T HA 0.139 4.485 4.350 -0.007 0.000 0.276 200 T C 0.056 174.683 174.700 -0.122 0.000 1.003 200 T CA -0.473 61.571 62.100 -0.094 0.000 0.916 200 T CB -0.834 67.990 68.868 -0.073 0.000 1.134 200 T HN 0.717 nan 8.240 nan 0.000 0.530 201 N N -0.141 118.514 118.700 -0.075 0.000 2.376 201 N HA 0.332 5.068 4.740 -0.007 0.000 0.249 201 N C -0.249 175.188 175.510 -0.122 0.000 1.140 201 N CA -0.608 52.439 53.050 -0.005 0.000 0.870 201 N CB -0.038 38.537 38.487 0.147 0.000 1.124 201 N HN 0.200 nan 8.380 nan 0.000 0.505 202 c N 0.283 118.659 118.600 -0.373 0.000 2.399 202 c HA 0.545 5.110 4.570 -0.007 0.000 0.348 202 c C -0.983 172.662 174.090 -0.741 0.000 1.183 202 c CA -0.352 55.772 56.329 -0.342 0.000 2.023 202 c CB 0.034 42.420 42.510 -0.207 0.000 2.361 202 c HN 0.460 nan 8.230 nan 0.000 0.521 203 Y N 0.741 120.973 120.300 -0.114 0.000 2.433 203 Y HA 0.408 4.954 4.550 -0.007 0.000 0.337 203 Y C -0.115 175.702 175.900 -0.139 0.000 1.026 203 Y CA -0.430 57.599 58.100 -0.118 0.000 1.037 203 Y CB 1.072 39.453 38.460 -0.131 0.000 1.245 203 Y HN 0.584 nan 8.280 nan 0.000 0.443 204 Q N 2.540 122.335 119.800 -0.009 0.000 2.257 204 Q HA 0.435 4.771 4.340 -0.007 0.000 0.255 204 Q C -0.418 175.563 176.000 -0.032 0.000 0.920 204 Q CA -0.712 55.074 55.803 -0.029 0.000 0.927 204 Q CB 1.309 30.022 28.738 -0.042 0.000 1.229 204 Q HN 0.832 nan 8.270 nan 0.000 0.433 205 S N 3.498 119.208 115.700 0.017 0.000 2.549 205 S HA 0.013 4.479 4.470 -0.007 0.000 0.286 205 S C 0.574 175.291 174.600 0.195 0.000 1.314 205 S CA -0.379 57.843 58.200 0.036 0.000 1.062 205 S CB 0.280 63.535 63.200 0.092 0.000 0.865 205 S HN 0.630 nan 8.310 nan 0.000 0.498 206 Y N 2.423 122.806 120.300 0.138 0.000 2.224 206 Y HA -0.006 4.540 4.550 -0.007 0.000 0.289 206 Y C 1.640 177.697 175.900 0.261 0.000 1.146 206 Y CA 0.327 58.511 58.100 0.140 0.000 1.182 206 Y CB -0.922 37.588 38.460 0.083 0.000 0.983 206 Y HN 0.605 nan 8.280 nan 0.000 0.524 207 S N -0.388 115.519 115.700 0.346 0.000 2.654 207 S HA 0.361 4.827 4.470 -0.007 0.000 0.283 207 S C 0.269 174.829 174.600 -0.066 0.000 1.180 207 S CA -0.699 57.602 58.200 0.169 0.000 1.021 207 S CB 1.398 64.659 63.200 0.102 0.000 1.018 207 S HN 0.305 nan 8.310 nan 0.000 0.532 208 T N 0.134 114.483 114.554 -0.341 0.000 2.898 208 T HA 0.571 4.917 4.350 -0.007 0.000 0.301 208 T C -0.198 174.425 174.700 -0.127 0.000 1.049 208 T CA -0.418 61.428 62.100 -0.423 0.000 1.095 208 T CB -0.034 68.621 68.868 -0.354 0.000 0.976 208 T HN 0.505 nan 8.240 nan 0.000 0.539 209 M N 1.556 121.119 119.600 -0.062 0.000 2.572 209 M HA 0.377 4.853 4.480 -0.007 0.000 0.299 209 M C 0.046 176.374 176.300 0.046 0.000 1.205 209 M CA -0.921 54.391 55.300 0.019 0.000 0.876 209 M CB 2.665 35.304 32.600 0.064 0.000 1.728 209 M HN 0.748 nan 8.290 nan 0.000 0.458 210 S N 3.245 118.990 115.700 0.075 0.000 2.455 210 S HA 0.567 5.032 4.470 -0.007 0.000 0.278 210 S C -0.647 174.077 174.600 0.206 0.000 1.216 210 S CA -0.594 57.674 58.200 0.114 0.000 1.055 210 S CB -0.362 62.897 63.200 0.100 0.000 0.939 210 S HN 0.546 nan 8.310 nan 0.000 0.494 211 I N 1.854 122.535 120.570 0.185 0.000 2.934 211 I HA 0.681 4.846 4.170 -0.007 0.000 0.306 211 I C -0.863 175.348 176.117 0.157 0.000 1.110 211 I CA -0.781 60.608 61.300 0.149 0.000 1.019 211 I CB 2.467 40.526 38.000 0.099 0.000 1.227 211 I HN 0.314 nan 8.210 nan 0.000 0.434 212 T N 2.295 116.917 114.554 0.113 0.000 2.809 212 T HA 0.257 4.603 4.350 -0.007 0.000 0.284 212 T C -0.956 173.806 174.700 0.104 0.000 0.992 212 T CA -0.247 61.921 62.100 0.113 0.000 0.957 212 T CB 0.969 69.885 68.868 0.081 0.000 0.942 212 T HN 0.641 nan 8.240 nan 0.000 0.439 213 D N 2.653 123.101 120.400 0.080 0.000 2.313 213 D HA 0.244 4.880 4.640 -0.007 0.000 0.239 213 D C -0.588 175.776 176.300 0.106 0.000 1.142 213 D CA -0.358 53.679 54.000 0.061 0.000 0.847 213 D CB 0.724 41.559 40.800 0.058 0.000 1.082 213 D HN 0.463 nan 8.370 nan 0.000 0.480 214 c N 4.908 123.566 118.600 0.096 0.000 2.303 214 c HA 0.588 5.154 4.570 -0.007 0.000 0.326 214 c C 0.380 174.580 174.090 0.182 0.000 1.285 214 c CA -0.835 55.576 56.329 0.137 0.000 1.675 214 c CB 0.229 42.764 42.510 0.041 0.000 2.289 214 c HN 0.581 nan 8.230 nan 0.000 0.512 215 R N 2.217 122.883 120.500 0.277 0.000 2.538 215 R HA 0.294 4.630 4.340 -0.007 0.000 0.292 215 R C -0.462 175.984 176.300 0.243 0.000 1.008 215 R CA -0.325 55.928 56.100 0.254 0.000 0.896 215 R CB 1.094 31.473 30.300 0.132 0.000 1.187 215 R HN 0.915 nan 8.270 nan 0.000 0.440 216 E N 2.320 122.592 120.200 0.121 0.000 2.502 216 E HA -0.058 4.287 4.350 -0.007 0.000 0.261 216 E C -0.220 176.309 176.600 -0.118 0.000 0.974 216 E CA 0.428 56.673 56.400 -0.259 0.000 0.936 216 E CB 0.696 30.237 29.700 -0.264 0.000 0.926 216 E HN 0.617 nan 8.360 nan 0.000 0.459 217 T N 1.075 115.540 114.554 -0.148 0.000 2.766 217 T HA 0.221 4.567 4.350 -0.007 0.000 0.295 217 T C 1.308 175.971 174.700 -0.062 0.000 1.024 217 T CA -0.354 61.706 62.100 -0.066 0.000 1.018 217 T CB 1.429 70.266 68.868 -0.053 0.000 1.002 217 T HN 0.515 nan 8.240 nan 0.000 0.532 218 G N 0.188 108.969 108.800 -0.032 0.000 2.443 218 G HA2 -0.111 3.845 3.960 -0.007 0.000 0.219 218 G HA3 -0.111 3.845 3.960 -0.007 0.000 0.219 218 G C 1.462 176.345 174.900 -0.028 0.000 1.131 218 G CA 0.649 45.734 45.100 -0.024 0.000 0.775 218 G HN 0.955 nan 8.290 nan 0.000 0.547 219 S N -0.591 115.090 115.700 -0.033 0.000 2.577 219 S HA 0.335 4.801 4.470 -0.007 0.000 0.219 219 S C 0.930 175.504 174.600 -0.042 0.000 0.962 219 S CA 0.136 58.318 58.200 -0.029 0.000 0.921 219 S CB 0.312 63.499 63.200 -0.022 0.000 0.789 219 S HN 0.176 nan 8.310 nan 0.000 0.497 220 S N 2.258 117.917 115.700 -0.068 0.000 2.533 220 S HA 0.349 4.815 4.470 -0.007 0.000 0.282 220 S C -0.533 174.035 174.600 -0.054 0.000 1.304 220 S CA -0.152 57.992 58.200 -0.093 0.000 1.063 220 S CB 0.058 63.144 63.200 -0.190 0.000 0.881 220 S HN 0.282 nan 8.310 nan 0.000 0.493 221 K N 4.051 124.432 120.400 -0.031 0.000 2.565 221 K HA 0.131 4.447 4.320 -0.007 0.000 0.249 221 K C -1.178 175.447 176.600 0.042 0.000 0.958 221 K CA -0.561 55.735 56.287 0.014 0.000 0.806 221 K CB 1.355 33.859 32.500 0.008 0.000 1.194 221 K HN 0.808 nan 8.250 nan 0.000 0.434 222 Y N 4.534 124.817 120.300 -0.028 0.000 2.805 222 Y HA 0.001 4.550 4.550 -0.000 0.000 0.337 222 Y C -1.321 174.575 175.900 -0.008 0.000 1.252 222 Y CA -0.308 57.785 58.100 -0.012 0.000 1.515 222 Y CB 0.682 39.140 38.460 -0.004 0.000 1.305 222 Y HN 0.414 nan 8.280 nan 0.000 0.600 223 P HA 0.140 nan 4.420 nan 0.000 0.244 223 P C -1.280 175.780 177.300 -0.400 0.000 1.632 223 P CA 0.307 62.722 63.100 -1.142 0.000 0.944 223 P CB 0.067 31.103 31.700 -1.107 0.000 1.569 224 N N 0.389 118.971 118.700 -0.196 0.000 3.112 224 N HA 0.105 4.841 4.740 -0.007 0.000 0.270 224 N C -0.695 174.781 175.510 -0.056 0.000 1.385 224 N CA -0.257 52.734 53.050 -0.099 0.000 0.986 224 N CB 0.109 38.550 38.487 -0.076 0.000 1.261 224 N HN 0.085 nan 8.380 nan 0.000 0.495 225 c N 1.347 119.936 118.600 -0.020 0.000 2.566 225 c HA 0.600 5.165 4.570 -0.007 0.000 0.393 225 c C 1.103 175.150 174.090 -0.073 0.000 1.309 225 c CA -0.784 55.523 56.329 -0.036 0.000 1.801 225 c CB -1.215 41.377 42.510 0.136 0.000 2.493 225 c HN 0.563 nan 8.230 nan 0.000 0.575 226 A N 3.811 126.480 122.820 -0.251 0.000 2.355 226 A HA 0.846 5.162 4.320 -0.007 0.000 0.317 226 A C -1.313 176.049 177.584 -0.370 0.000 1.094 226 A CA -0.367 51.574 52.037 -0.160 0.000 0.764 226 A CB 0.717 19.668 19.000 -0.083 0.000 1.230 226 A HN 0.801 nan 8.150 nan 0.000 0.448 227 Y N 0.581 120.902 120.300 0.036 0.000 2.512 227 Y HA 0.558 5.103 4.550 -0.009 0.000 0.348 227 Y C 0.195 176.126 175.900 0.052 0.000 0.990 227 Y CA -0.848 57.281 58.100 0.048 0.000 1.033 227 Y CB 2.182 40.680 38.460 0.063 0.000 1.259 227 Y HN 0.684 nan 8.280 nan 0.000 0.461 228 K N 1.065 121.586 120.400 0.202 0.000 2.201 228 K HA 0.439 4.755 4.320 -0.007 0.000 0.278 228 K C -0.961 175.741 176.600 0.170 0.000 1.027 228 K CA -0.127 56.248 56.287 0.146 0.000 0.909 228 K CB 0.858 33.416 32.500 0.096 0.000 1.062 228 K HN 0.620 nan 8.250 nan 0.000 0.465 229 T N 3.957 118.596 114.554 0.143 0.000 2.749 229 T HA 0.365 4.711 4.350 -0.007 0.000 0.287 229 T C -0.916 173.838 174.700 0.089 0.000 0.970 229 T CA -0.533 61.653 62.100 0.143 0.000 0.980 229 T CB 0.986 69.951 68.868 0.162 0.000 0.924 229 T HN 0.608 nan 8.240 nan 0.000 0.456 230 T N 3.686 118.288 114.554 0.080 0.000 2.847 230 T HA 0.377 4.723 4.350 -0.007 0.000 0.291 230 T C -0.390 174.329 174.700 0.031 0.000 0.998 230 T CA -0.740 61.390 62.100 0.050 0.000 0.967 230 T CB 1.603 70.504 68.868 0.055 0.000 0.954 230 T HN 0.437 nan 8.240 nan 0.000 0.441 231 Q N 2.382 122.183 119.800 0.001 0.000 2.243 231 Q HA 0.736 5.072 4.340 -0.007 0.000 0.252 231 Q C -0.909 175.094 176.000 0.004 0.000 0.909 231 Q CA -0.284 55.508 55.803 -0.019 0.000 0.922 231 Q CB 0.948 29.643 28.738 -0.072 0.000 1.215 231 Q HN 0.901 nan 8.270 nan 0.000 0.427 232 A N 3.799 126.632 122.820 0.021 0.000 2.602 232 A HA 0.680 4.996 4.320 -0.007 0.000 0.290 232 A C -1.504 176.098 177.584 0.031 0.000 1.114 232 A CA -0.985 51.069 52.037 0.027 0.000 0.683 232 A CB 1.490 20.515 19.000 0.042 0.000 1.281 232 A HN 0.851 nan 8.150 nan 0.000 0.416 233 N N 0.603 119.314 118.700 0.018 0.000 2.569 233 N HA 0.500 5.236 4.740 -0.007 0.000 0.254 233 N C -1.117 174.384 175.510 -0.016 0.000 1.004 233 N CA -0.416 52.635 53.050 0.002 0.000 0.904 233 N CB 1.459 39.937 38.487 -0.015 0.000 1.165 233 N HN 0.515 nan 8.380 nan 0.000 0.513 234 K N 0.648 121.043 120.400 -0.009 0.000 2.480 234 K HA 0.394 4.710 4.320 -0.007 0.000 0.258 234 K C -0.914 175.656 176.600 -0.050 0.000 0.990 234 K CA -0.902 55.380 56.287 -0.008 0.000 0.857 234 K CB 1.835 34.384 32.500 0.081 0.000 1.384 234 K HN 0.431 nan 8.250 nan 0.000 0.446 235 H N 1.633 120.740 119.070 0.061 0.000 2.732 235 H HA 0.176 4.727 4.556 -0.007 0.000 0.351 235 H C 0.271 175.619 175.328 0.033 0.000 1.090 235 H CA 0.154 56.231 56.048 0.049 0.000 1.431 235 H CB 0.675 30.460 29.762 0.039 0.000 1.447 235 H HN 0.488 nan 8.280 nan 0.000 0.582 236 I N 0.035 120.676 120.570 0.117 0.000 2.607 236 I HA 0.514 4.680 4.170 -0.007 0.000 0.305 236 I C -0.490 175.542 176.117 -0.142 0.000 0.995 236 I CA -0.961 60.320 61.300 -0.031 0.000 1.148 236 I CB 1.566 39.578 38.000 0.021 0.000 1.323 236 I HN 0.325 nan 8.210 nan 0.000 0.461 237 I N 5.671 126.027 120.570 -0.356 0.000 2.410 237 I HA 0.452 4.618 4.170 -0.007 0.000 0.286 237 I C -0.410 175.461 176.117 -0.410 0.000 1.009 237 I CA -0.905 60.223 61.300 -0.287 0.000 1.111 237 I CB 1.875 39.748 38.000 -0.212 0.000 1.262 237 I HN 0.538 nan 8.210 nan 0.000 0.443 238 V N 2.650 122.421 119.914 -0.238 0.000 2.864 238 V HA 0.918 5.034 4.120 -0.007 0.000 0.314 238 V C 0.046 176.079 176.094 -0.101 0.000 1.073 238 V CA -0.761 61.420 62.300 -0.197 0.000 0.956 238 V CB 1.721 33.423 31.823 -0.202 0.000 1.023 238 V HN 0.737 nan 8.190 nan 0.000 0.435 239 A N 2.047 124.825 122.820 -0.069 0.000 2.301 239 A HA 0.735 5.050 4.320 -0.007 0.000 0.298 239 A C -0.053 177.445 177.584 -0.143 0.000 1.185 239 A CA -0.296 51.728 52.037 -0.021 0.000 0.830 239 A CB 0.257 19.323 19.000 0.110 0.000 1.112 239 A HN 1.128 nan 8.150 nan 0.000 0.508 240 c N 1.125 119.628 118.600 -0.162 0.000 2.529 240 c HA 0.914 5.480 4.570 -0.007 0.000 0.329 240 c C 0.132 173.943 174.090 -0.466 0.000 1.194 240 c CA -0.379 55.640 56.329 -0.515 0.000 1.779 240 c CB 1.161 43.080 42.510 -0.985 0.000 2.322 240 c HN 1.015 nan 8.230 nan 0.000 0.500 241 E N -0.068 119.862 120.200 -0.450 0.000 2.401 241 E HA 0.520 4.866 4.350 -0.007 0.000 0.280 241 E C -0.339 176.272 176.600 0.019 0.000 1.039 241 E CA 0.334 56.697 56.400 -0.062 0.000 0.814 241 E CB 1.930 31.623 29.700 -0.011 0.000 1.275 241 E HN 1.473 nan 8.360 nan 0.000 0.448 242 G N 2.002 110.899 108.800 0.161 0.000 2.728 242 G HA2 -0.160 3.796 3.960 -0.007 0.000 0.294 242 G HA3 -0.160 3.796 3.960 -0.007 0.000 0.294 242 G C -1.103 173.881 174.900 0.140 0.000 1.342 242 G CA -0.234 44.929 45.100 0.105 0.000 0.866 242 G HN 0.574 nan 8.290 nan 0.000 0.534 243 N N 0.917 119.658 118.700 0.068 0.000 2.540 243 N HA 0.657 5.393 4.740 -0.007 0.000 0.275 243 N C -2.052 173.473 175.510 0.026 0.000 1.053 243 N CA -1.214 51.866 53.050 0.050 0.000 0.876 243 N CB 0.947 39.448 38.487 0.023 0.000 1.284 243 N HN 0.622 nan 8.380 nan 0.000 0.518 244 P HA 0.105 nan 4.420 nan 0.000 0.269 244 P C -0.995 176.346 177.300 0.068 0.000 1.209 244 P CA -0.083 63.038 63.100 0.035 0.000 0.776 244 P CB 0.230 31.935 31.700 0.008 0.000 0.876 245 Y N 3.294 123.546 120.300 -0.081 0.000 2.640 245 Y HA 0.342 4.888 4.550 -0.006 0.000 0.355 245 Y C 0.192 176.008 175.900 -0.140 0.000 1.088 245 Y CA -0.460 57.576 58.100 -0.106 0.000 1.443 245 Y CB -0.404 37.983 38.460 -0.123 0.000 1.224 245 Y HN 0.196 nan 8.280 nan 0.000 0.516 246 V N 4.011 123.744 119.914 -0.301 0.000 3.141 246 V HA 0.770 4.886 4.120 -0.007 0.000 0.312 246 V C -2.949 172.861 176.094 -0.474 0.000 1.157 246 V CA -3.368 58.733 62.300 -0.331 0.000 1.041 246 V CB 2.066 33.775 31.823 -0.190 0.000 1.071 246 V HN 0.412 nan 8.190 nan 0.000 0.441 247 P HA 0.319 nan 4.420 nan 0.000 0.271 247 P C 0.410 177.226 177.300 -0.806 0.000 1.216 247 P CA 0.239 62.827 63.100 -0.853 0.000 0.771 247 P CB 1.066 31.896 31.700 -1.450 0.000 0.864 248 V N -0.649 118.917 119.914 -0.580 0.000 3.451 248 V HA 0.367 4.483 4.120 -0.007 0.000 0.288 248 V C 0.023 175.814 176.094 -0.505 0.000 1.502 248 V CA 0.445 62.478 62.300 -0.445 0.000 1.026 248 V CB -0.527 31.028 31.823 -0.446 0.000 0.840 248 V HN 0.465 nan 8.190 nan 0.000 0.437 249 H N -0.255 118.858 119.070 0.071 0.000 3.038 249 H HA 0.460 5.012 4.556 -0.007 0.000 0.362 249 H C -1.925 173.549 175.328 0.242 0.000 1.167 249 H CA -0.835 55.347 56.048 0.223 0.000 1.197 249 H CB 2.344 32.157 29.762 0.085 0.000 1.840 249 H HN 0.220 nan 8.280 nan 0.000 0.540 250 F N 2.137 122.171 119.950 0.139 0.000 2.350 250 F HA 0.110 4.634 4.527 -0.005 0.000 0.365 250 F C 1.005 176.767 175.800 -0.064 0.000 1.122 250 F CA -0.213 57.724 58.000 -0.104 0.000 1.139 250 F CB 0.533 39.057 39.000 -0.793 0.000 1.220 250 F HN 0.572 nan 8.300 nan 0.000 0.499 251 D N 3.576 123.821 120.400 -0.259 0.000 2.149 251 D HA 0.326 4.962 4.640 -0.007 0.000 0.206 251 D C -0.068 176.166 176.300 -0.111 0.000 0.967 251 D CA 1.280 55.199 54.000 -0.135 0.000 0.848 251 D CB 0.396 41.107 40.800 -0.148 0.000 0.998 251 D HN 0.584 nan 8.370 nan 0.000 0.474 252 A N -1.249 121.382 122.820 -0.315 0.000 2.490 252 A HA 0.552 4.868 4.320 -0.007 0.000 0.292 252 A C -1.311 176.182 177.584 -0.152 0.000 1.047 252 A CA -0.278 51.706 52.037 -0.088 0.000 0.632 252 A CB 0.665 19.637 19.000 -0.046 0.000 1.323 252 A HN 0.182 nan 8.150 nan 0.000 0.448 253 S N -0.662 115.095 115.700 0.095 0.000 2.566 253 S HA 0.922 5.387 4.470 -0.007 0.000 0.298 253 S C -0.184 174.471 174.600 0.092 0.000 1.083 253 S CA 0.029 58.300 58.200 0.118 0.000 0.978 253 S CB 1.243 64.592 63.200 0.249 0.000 1.073 253 S HN 2.318 nan 8.310 nan 0.000 0.491 254 V N 0.000 119.980 119.914 0.110 0.000 2.409 254 V HA 0.000 4.116 4.120 -0.007 0.000 0.244 254 V CA 0.000 62.362 62.300 0.104 0.000 1.235 254 V CB 0.000 31.858 31.823 0.059 0.000 1.184 254 V HN 0.000 nan 8.190 nan 0.000 0.556