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 3kxa_1_D DATA FIRST_RESID 1 DATA SEQUENCE IPVTHIKcLR INGQIKcVKP ISPNTTPAAE HIEHVRKNPR RKAAXDRAAA DATA SEQUENCE RIADKIALKA GGETFVSLRX KKGFTQSELA TAAGLPQPYL SRIENSKQSL DATA SEQUENCE QDKTVQKLAN ALGVSPLEVR AAFERRYEY 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.124 176.117 0.012 0.000 1.063 1 I CA 0.000 61.305 61.300 0.009 0.000 1.566 1 I CB 0.000 38.004 38.000 0.007 0.000 1.214 2 P HA 0.881 nan 4.420 nan 0.000 0.332 2 P C -1.014 176.303 177.300 0.029 0.000 1.256 2 P CA -0.793 62.321 63.100 0.024 0.000 0.819 2 P CB 1.261 32.977 31.700 0.027 0.000 1.377 3 V N -2.445 117.499 119.914 0.049 0.000 2.628 3 V HA 0.839 4.959 4.120 -0.000 0.000 0.306 3 V C -0.296 175.866 176.094 0.113 0.000 1.045 3 V CA -0.460 61.875 62.300 0.058 0.000 0.905 3 V CB 0.914 32.771 31.823 0.056 0.000 0.997 3 V HN 0.908 nan 8.190 nan 0.000 0.436 4 T N 0.450 115.060 114.554 0.094 0.000 2.861 4 T HA 0.652 5.002 4.350 -0.000 0.000 0.287 4 T C -0.853 173.935 174.700 0.145 0.000 1.003 4 T CA -0.514 61.680 62.100 0.158 0.000 0.977 4 T CB 1.226 70.141 68.868 0.080 0.000 0.996 4 T HN 0.819 nan 8.240 nan 0.000 0.448 5 H N 2.319 121.390 119.070 0.001 0.000 2.489 5 H HA 0.630 5.186 4.556 -0.000 0.000 0.322 5 H C 0.309 175.638 175.328 0.001 0.000 1.091 5 H CA -1.127 54.921 56.048 0.001 0.000 1.291 5 H CB 0.729 30.491 29.762 0.000 0.000 1.436 5 H HN 0.839 nan 8.280 nan 0.000 0.480 6 I N -0.737 119.880 120.570 0.077 0.000 2.530 6 I HA 0.478 4.648 4.170 -0.000 0.000 0.297 6 I C -0.222 175.918 176.117 0.039 0.000 1.011 6 I CA -1.188 60.140 61.300 0.047 0.000 1.107 6 I CB 1.957 39.969 38.000 0.020 0.000 1.285 6 I HN 0.255 nan 8.210 nan 0.000 0.436 7 K N 4.743 125.163 120.400 0.033 0.000 2.297 7 K HA 0.481 4.801 4.320 -0.000 0.000 0.286 7 K C -1.399 175.209 176.600 0.014 0.000 1.053 7 K CA -0.294 56.008 56.287 0.024 0.000 0.940 7 K CB 0.752 33.264 32.500 0.020 0.000 1.019 7 K HN 0.815 nan 8.250 nan 0.000 0.475 8 c N 4.048 122.654 118.600 0.010 0.000 2.707 8 c HA 0.426 4.996 4.570 -0.000 0.000 0.313 8 c C -0.688 173.403 174.090 0.002 0.000 1.209 8 c CA -1.066 55.265 56.329 0.004 0.000 1.635 8 c CB 1.015 43.525 42.510 0.000 0.000 2.206 8 c HN 0.776 nan 8.230 nan 0.000 0.485 9 L N 2.926 124.148 121.223 -0.002 0.000 2.265 9 L HA 0.506 4.846 4.340 -0.000 0.000 0.288 9 L C 0.338 177.204 176.870 -0.006 0.000 1.058 9 L CA 0.223 55.060 54.840 -0.004 0.000 0.809 9 L CB 0.173 42.227 42.059 -0.007 0.000 1.179 9 L HN 0.675 nan 8.230 nan 0.000 0.429 10 R N 5.929 126.426 120.500 -0.006 0.000 2.229 10 R HA 0.546 4.886 4.340 -0.000 0.000 0.332 10 R C -1.139 175.155 176.300 -0.009 0.000 0.989 10 R CA -0.354 55.741 56.100 -0.007 0.000 0.842 10 R CB 0.701 30.997 30.300 -0.005 0.000 1.119 10 R HN 0.755 nan 8.270 nan 0.000 0.456 11 I N 5.319 125.881 120.570 -0.012 0.000 2.563 11 I HA 0.228 4.398 4.170 -0.000 0.000 0.276 11 I C -1.030 175.078 176.117 -0.016 0.000 1.074 11 I CA -0.430 60.861 61.300 -0.014 0.000 1.124 11 I CB 0.673 38.662 38.000 -0.018 0.000 1.225 11 I HN 0.872 nan 8.210 nan 0.000 0.482 12 N N 5.656 124.349 118.700 -0.013 0.000 2.610 12 N HA -0.166 4.574 4.740 -0.000 0.000 0.271 12 N C 0.692 176.195 175.510 -0.012 0.000 1.146 12 N CA 1.309 54.352 53.050 -0.012 0.000 0.711 12 N CB -0.615 37.863 38.487 -0.014 0.000 0.883 12 N HN 1.214 nan 8.380 nan 0.000 0.548 13 G N 0.335 109.129 108.800 -0.010 0.000 2.198 13 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.260 13 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.260 13 G C -0.233 174.661 174.900 -0.010 0.000 1.025 13 G CA 0.839 45.934 45.100 -0.009 0.000 0.769 13 G HN 0.823 nan 8.290 nan 0.000 0.507 14 Q N -0.779 119.014 119.800 -0.012 0.000 2.295 14 Q HA 0.600 4.940 4.340 -0.000 0.000 0.268 14 Q C -0.904 175.088 176.000 -0.013 0.000 1.010 14 Q CA -0.941 54.854 55.803 -0.013 0.000 0.856 14 Q CB 1.515 30.242 28.738 -0.019 0.000 1.349 14 Q HN 0.325 nan 8.270 nan 0.000 0.412 15 I N 2.974 123.538 120.570 -0.010 0.000 2.377 15 I HA 0.416 4.586 4.170 -0.000 0.000 0.293 15 I C -0.361 175.750 176.117 -0.010 0.000 0.987 15 I CA -0.577 60.718 61.300 -0.009 0.000 1.185 15 I CB 1.699 39.695 38.000 -0.007 0.000 1.341 15 I HN 0.352 nan 8.210 nan 0.000 0.455 16 K N 4.876 125.270 120.400 -0.010 0.000 2.507 16 K HA 0.409 4.729 4.320 -0.000 0.000 0.253 16 K C -0.347 176.249 176.600 -0.006 0.000 0.969 16 K CA -0.414 55.866 56.287 -0.011 0.000 0.908 16 K CB 1.381 33.871 32.500 -0.017 0.000 1.127 16 K HN 0.755 nan 8.250 nan 0.000 0.437 17 c N 2.194 120.792 118.600 -0.003 0.000 2.535 17 c HA 0.192 4.762 4.570 -0.000 0.000 0.310 17 c C 0.529 174.620 174.090 0.001 0.000 1.344 17 c CA -0.339 55.990 56.329 -0.001 0.000 1.831 17 c CB 0.523 43.032 42.510 -0.001 0.000 2.284 17 c HN 0.465 nan 8.230 nan 0.000 0.523 18 V N 3.510 123.425 119.914 0.002 0.000 2.488 18 V HA 0.151 4.271 4.120 -0.000 0.000 0.277 18 V C 0.017 176.113 176.094 0.003 0.000 1.046 18 V CA 0.184 62.486 62.300 0.004 0.000 0.986 18 V CB 0.551 32.379 31.823 0.007 0.000 0.989 18 V HN 0.500 nan 8.190 nan 0.000 0.475 19 K N 6.236 126.639 120.400 0.005 0.000 2.354 19 K HA 0.536 4.856 4.320 -0.000 0.000 0.257 19 K C -2.649 173.955 176.600 0.007 0.000 1.062 19 K CA -1.442 54.848 56.287 0.004 0.000 0.971 19 K CB 0.824 33.327 32.500 0.004 0.000 1.305 19 K HN 0.393 nan 8.250 nan 0.000 0.449 20 P HA 0.184 nan 4.420 nan 0.000 0.284 20 P C -0.320 176.988 177.300 0.012 0.000 1.343 20 P CA -0.616 62.491 63.100 0.012 0.000 0.826 20 P CB 0.168 31.878 31.700 0.016 0.000 0.956 21 I N 0.219 120.797 120.570 0.012 0.000 2.948 21 I HA 0.185 4.355 4.170 -0.000 0.000 0.290 21 I C 0.903 177.028 176.117 0.014 0.000 1.226 21 I CA 0.381 61.688 61.300 0.012 0.000 1.413 21 I CB -0.130 37.877 38.000 0.011 0.000 1.352 21 I HN 0.291 nan 8.210 nan 0.000 0.597 22 S N 3.830 119.538 115.700 0.013 0.000 2.407 22 S HA 0.548 5.018 4.470 -0.000 0.000 0.166 22 S C -2.543 172.067 174.600 0.016 0.000 1.445 22 S CA -0.840 57.369 58.200 0.015 0.000 1.260 22 S CB -0.511 62.697 63.200 0.014 0.000 1.401 22 S HN 0.628 nan 8.310 nan 0.000 0.379 23 P HA 0.552 nan 4.420 nan 0.000 0.285 23 P C -0.226 177.087 177.300 0.022 0.000 1.448 23 P CA -0.637 62.474 63.100 0.018 0.000 0.953 23 P CB 0.925 32.635 31.700 0.017 0.000 1.175 24 N N 0.292 119.007 118.700 0.024 0.000 2.270 24 N HA 0.010 4.750 4.740 -0.000 0.000 0.198 24 N C -0.117 175.411 175.510 0.031 0.000 1.117 24 N CA 0.273 53.339 53.050 0.028 0.000 0.845 24 N CB 0.170 38.675 38.487 0.029 0.000 0.980 24 N HN 0.381 nan 8.380 nan 0.000 0.486 25 T N -0.635 113.937 114.554 0.031 0.000 2.997 25 T HA 0.285 4.635 4.350 -0.000 0.000 0.311 25 T C 0.582 175.306 174.700 0.040 0.000 1.079 25 T CA -0.785 61.337 62.100 0.037 0.000 0.982 25 T CB 0.048 68.938 68.868 0.037 0.000 1.032 25 T HN 0.099 nan 8.240 nan 0.000 0.581 26 T N 0.829 115.409 114.554 0.043 0.000 2.929 26 T HA 0.469 4.819 4.350 -0.000 0.000 0.284 26 T C -1.872 172.862 174.700 0.057 0.000 1.014 26 T CA -2.180 59.946 62.100 0.043 0.000 1.051 26 T CB 1.487 70.377 68.868 0.037 0.000 1.028 26 T HN 0.042 nan 8.240 nan 0.000 0.485 27 P HA -0.083 nan 4.420 nan 0.000 0.216 27 P C 1.684 179.041 177.300 0.096 0.000 1.153 27 P CA 1.622 64.765 63.100 0.073 0.000 0.858 27 P CB -0.235 31.494 31.700 0.049 0.000 0.789 28 A N -0.119 122.739 122.820 0.064 0.000 1.877 28 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 28 A C 2.343 179.988 177.584 0.102 0.000 1.186 28 A CA 2.264 54.340 52.037 0.064 0.000 0.620 28 A CB -1.622 17.396 19.000 0.029 0.000 0.822 28 A HN 0.201 nan 8.150 nan 0.000 0.443 29 A N -0.431 122.438 122.820 0.081 0.000 1.877 29 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 29 A C 1.951 179.590 177.584 0.091 0.000 1.186 29 A CA 2.075 54.158 52.037 0.076 0.000 0.620 29 A CB -0.637 18.397 19.000 0.057 0.000 0.822 29 A HN 0.569 nan 8.150 nan 0.000 0.443 30 E N -0.872 119.390 120.200 0.104 0.000 2.114 30 E HA -0.293 4.057 4.350 -0.000 0.000 0.199 30 E C 1.779 178.492 176.600 0.190 0.000 1.008 30 E CA 2.027 58.507 56.400 0.133 0.000 0.810 30 E CB -0.330 29.457 29.700 0.144 0.000 0.739 30 E HN 0.828 nan 8.360 nan 0.000 0.456 31 H N -0.597 118.532 119.070 0.100 0.000 2.276 31 H HA -0.028 4.528 4.556 -0.000 0.000 0.301 31 H C 1.992 177.373 175.328 0.088 0.000 1.073 31 H CA 2.202 58.308 56.048 0.096 0.000 1.311 31 H CB -0.145 29.648 29.762 0.052 0.000 1.379 31 H HN 0.177 nan 8.280 nan 0.000 0.494 32 I N 0.395 121.090 120.570 0.208 0.000 2.208 32 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 32 I C 2.528 178.665 176.117 0.033 0.000 1.097 32 I CA 1.760 63.132 61.300 0.120 0.000 1.363 32 I CB -0.360 37.703 38.000 0.105 0.000 1.051 32 I HN 0.477 nan 8.210 nan 0.000 0.413 33 E N 0.483 120.694 120.200 0.018 0.000 2.070 33 E HA -0.304 4.046 4.350 -0.000 0.000 0.197 33 E C 2.126 178.662 176.600 -0.107 0.000 1.004 33 E CA 1.854 58.222 56.400 -0.054 0.000 0.805 33 E CB -0.081 29.571 29.700 -0.080 0.000 0.744 33 E HN 0.554 nan 8.360 nan 0.000 0.451 34 H N -1.123 117.901 119.070 -0.077 0.000 2.389 34 H HA -0.069 4.487 4.556 -0.000 0.000 0.299 34 H C 2.081 177.336 175.328 -0.123 0.000 1.081 34 H CA 1.361 57.345 56.048 -0.107 0.000 1.345 34 H CB 0.157 29.833 29.762 -0.144 0.000 1.393 34 H HN 0.028 nan 8.280 nan 0.000 0.520 35 V N 0.665 120.555 119.914 -0.041 0.000 2.332 35 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 35 V C 2.010 178.091 176.094 -0.022 0.000 1.055 35 V CA 1.871 64.142 62.300 -0.047 0.000 1.038 35 V CB -0.275 31.529 31.823 -0.033 0.000 0.651 35 V HN 0.411 nan 8.190 nan 0.000 0.450 36 R N -0.567 119.918 120.500 -0.025 0.000 2.307 36 R HA -0.051 4.289 4.340 -0.000 0.000 0.199 36 R C 2.130 178.403 176.300 -0.044 0.000 1.000 36 R CA 0.415 56.494 56.100 -0.034 0.000 1.023 36 R CB -0.142 30.135 30.300 -0.038 0.000 0.908 36 R HN 0.422 nan 8.270 nan 0.000 0.473 37 K N 0.656 121.030 120.400 -0.042 0.000 2.288 37 K HA -0.055 4.265 4.320 -0.000 0.000 0.201 37 K C 0.569 177.155 176.600 -0.024 0.000 1.048 37 K CA 0.377 56.639 56.287 -0.041 0.000 0.956 37 K CB 0.070 32.546 32.500 -0.041 0.000 0.746 37 K HN -0.036 nan 8.250 nan 0.000 0.461 38 N N 0.819 119.509 118.700 -0.017 0.000 2.430 38 N HA 0.029 4.769 4.740 -0.000 0.000 0.265 38 N C -2.008 173.488 175.510 -0.023 0.000 1.100 38 N CA -2.039 51.002 53.050 -0.016 0.000 0.961 38 N CB 1.331 39.811 38.487 -0.011 0.000 1.075 38 N HN -0.096 nan 8.380 nan 0.000 0.478 39 P HA -0.087 nan 4.420 nan 0.000 0.221 39 P C 0.717 178.001 177.300 -0.026 0.000 1.150 39 P CA 1.033 64.115 63.100 -0.030 0.000 0.800 39 P CB 0.507 32.191 31.700 -0.027 0.000 0.787 40 R N 0.041 120.530 120.500 -0.019 0.000 2.090 40 R HA 0.045 4.385 4.340 -0.000 0.000 0.228 40 R C 2.582 178.873 176.300 -0.015 0.000 1.110 40 R CA 0.792 56.882 56.100 -0.016 0.000 0.973 40 R CB -0.478 29.815 30.300 -0.012 0.000 0.869 40 R HN 0.242 nan 8.270 nan 0.000 0.440 41 R N 1.029 121.521 120.500 -0.014 0.000 2.075 41 R HA -0.068 4.272 4.340 -0.000 0.000 0.232 41 R C 2.364 178.654 176.300 -0.016 0.000 1.126 41 R CA 1.087 57.181 56.100 -0.011 0.000 0.963 41 R CB -0.188 30.107 30.300 -0.008 0.000 0.858 41 R HN 0.132 nan 8.270 nan 0.000 0.435 42 K N 0.688 121.072 120.400 -0.026 0.000 2.044 42 K HA -0.186 4.134 4.320 -0.000 0.000 0.210 42 K C 2.046 178.623 176.600 -0.039 0.000 1.049 42 K CA 1.638 57.903 56.287 -0.038 0.000 0.927 42 K CB -0.144 32.324 32.500 -0.054 0.000 0.713 42 K HN 0.149 nan 8.250 nan 0.000 0.443 43 A N 1.380 124.179 122.820 -0.035 0.000 1.865 43 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 43 A C 1.463 179.033 177.584 -0.023 0.000 1.191 43 A CA 1.577 53.595 52.037 -0.032 0.000 0.623 43 A CB -1.060 17.924 19.000 -0.027 0.000 0.826 43 A HN 0.551 nan 8.150 nan 0.000 0.444 47 R N 1.387 121.876 120.500 -0.018 0.000 2.096 47 R HA 0.072 4.412 4.340 -0.000 0.000 0.235 47 R C 2.118 178.413 176.300 -0.009 0.000 1.127 47 R CA 1.537 57.629 56.100 -0.013 0.000 0.968 47 R CB -0.106 30.187 30.300 -0.012 0.000 0.861 47 R HN 0.152 nan 8.270 nan 0.000 0.440 48 A N 1.232 124.047 122.820 -0.008 0.000 1.877 48 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 48 A C 2.382 179.963 177.584 -0.004 0.000 1.186 48 A CA 1.644 53.678 52.037 -0.005 0.000 0.620 48 A CB -0.634 18.365 19.000 -0.002 0.000 0.822 48 A HN 0.387 nan 8.150 nan 0.000 0.443 49 A N -0.083 122.734 122.820 -0.006 0.000 1.908 49 A HA 0.090 4.410 4.320 -0.000 0.000 0.218 49 A C 2.509 180.089 177.584 -0.006 0.000 1.181 49 A CA 2.340 54.374 52.037 -0.004 0.000 0.627 49 A CB -1.042 17.955 19.000 -0.005 0.000 0.818 49 A HN 1.078 nan 8.150 nan 0.000 0.445 50 A N -0.595 122.220 122.820 -0.008 0.000 1.877 50 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 50 A C 2.232 179.812 177.584 -0.006 0.000 1.186 50 A CA 1.734 53.766 52.037 -0.008 0.000 0.620 50 A CB -0.469 18.526 19.000 -0.009 0.000 0.822 50 A HN 0.504 nan 8.150 nan 0.000 0.443 51 R N -0.536 119.961 120.500 -0.005 0.000 2.091 51 R HA -0.086 4.254 4.340 -0.000 0.000 0.238 51 R C 1.930 178.227 176.300 -0.004 0.000 1.136 51 R CA 1.835 57.933 56.100 -0.004 0.000 0.959 51 R CB -0.444 29.854 30.300 -0.004 0.000 0.856 51 R HN 0.628 nan 8.270 nan 0.000 0.437 52 I N -0.137 120.431 120.570 -0.004 0.000 2.315 52 I HA -0.207 3.963 4.170 -0.000 0.000 0.248 52 I C 2.394 178.508 176.117 -0.005 0.000 1.117 52 I CA 1.053 62.351 61.300 -0.003 0.000 1.404 52 I CB -0.317 37.682 38.000 -0.002 0.000 1.071 52 I HN 0.218 nan 8.210 nan 0.000 0.419 53 A N 0.481 123.298 122.820 -0.006 0.000 1.978 53 A HA -0.236 4.084 4.320 -0.000 0.000 0.220 53 A C 1.957 179.537 177.584 -0.007 0.000 1.170 53 A CA 1.943 53.975 52.037 -0.009 0.000 0.636 53 A CB -0.521 18.472 19.000 -0.012 0.000 0.810 53 A HN 0.340 nan 8.150 nan 0.000 0.448 54 D N -0.058 120.339 120.400 -0.005 0.000 2.097 54 D HA -0.120 4.520 4.640 -0.000 0.000 0.195 54 D C 1.898 178.197 176.300 -0.002 0.000 0.989 54 D CA 1.333 55.331 54.000 -0.003 0.000 0.827 54 D CB -0.277 40.521 40.800 -0.002 0.000 0.966 54 D HN 0.473 nan 8.370 nan 0.000 0.456 55 K N 0.312 120.711 120.400 -0.003 0.000 2.152 55 K HA -0.094 4.226 4.320 -0.000 0.000 0.206 55 K C 2.315 178.913 176.600 -0.004 0.000 1.048 55 K CA 0.585 56.870 56.287 -0.003 0.000 0.933 55 K CB -0.025 32.474 32.500 -0.003 0.000 0.721 55 K HN 0.215 nan 8.250 nan 0.000 0.447 56 I N 0.851 121.418 120.570 -0.005 0.000 2.202 56 I HA -0.254 3.916 4.170 -0.000 0.000 0.242 56 I C 2.536 178.651 176.117 -0.004 0.000 1.091 56 I CA 1.018 62.314 61.300 -0.006 0.000 1.368 56 I CB -0.333 37.662 38.000 -0.008 0.000 1.058 56 I HN 0.127 nan 8.210 nan 0.000 0.410 57 A N 0.588 123.406 122.820 -0.002 0.000 1.902 57 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 57 A C 2.344 179.930 177.584 0.004 0.000 1.181 57 A CA 1.391 53.429 52.037 0.002 0.000 0.623 57 A CB -0.855 18.146 19.000 0.003 0.000 0.818 57 A HN 0.410 nan 8.150 nan 0.000 0.443 58 L N -0.914 120.311 121.223 0.003 0.000 2.017 58 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 58 L C 2.543 179.415 176.870 0.003 0.000 1.073 58 L CA 2.165 57.008 54.840 0.004 0.000 0.745 58 L CB -0.202 41.859 42.059 0.002 0.000 0.894 58 L HN 0.387 nan 8.230 nan 0.000 0.432 59 K N -0.051 120.350 120.400 0.000 0.000 2.147 59 K HA -0.114 4.206 4.320 -0.000 0.000 0.205 59 K C 1.527 178.126 176.600 -0.001 0.000 1.049 59 K CA 1.557 57.843 56.287 -0.001 0.000 0.936 59 K CB -0.078 32.419 32.500 -0.005 0.000 0.722 59 K HN 0.379 nan 8.250 nan 0.000 0.446 60 A N -1.694 121.126 122.820 -0.001 0.000 2.348 60 A HA 0.427 4.747 4.320 -0.000 0.000 0.224 60 A C 1.379 178.969 177.584 0.010 0.000 1.227 60 A CA 0.584 52.619 52.037 -0.003 0.000 0.885 60 A CB 0.134 19.128 19.000 -0.011 0.000 0.933 60 A HN 0.453 nan 8.150 nan 0.000 0.506 61 G N -2.437 106.372 108.800 0.016 0.000 2.307 61 G HA2 0.305 4.265 3.960 -0.000 0.000 0.210 61 G HA3 0.305 4.265 3.960 -0.000 0.000 0.210 61 G C 0.905 175.822 174.900 0.028 0.000 1.005 61 G CA 0.334 45.450 45.100 0.027 0.000 0.634 61 G HN 2.067 nan 8.290 nan 0.000 0.496 62 G N -0.666 108.149 108.800 0.025 0.000 2.325 62 G HA2 0.536 4.496 3.960 -0.000 0.000 0.295 62 G HA3 0.536 4.496 3.960 -0.000 0.000 0.295 62 G C -1.366 173.548 174.900 0.023 0.000 1.274 62 G CA 0.309 45.423 45.100 0.025 0.000 0.857 62 G HN 0.741 nan 8.290 nan 0.000 0.499 63 E N 1.040 121.255 120.200 0.025 0.000 2.493 63 E HA 0.431 4.781 4.350 -0.000 0.000 0.255 63 E C 1.074 177.696 176.600 0.038 0.000 0.999 63 E CA 0.691 57.105 56.400 0.023 0.000 0.934 63 E CB 0.353 30.067 29.700 0.022 0.000 0.940 63 E HN 0.715 nan 8.360 nan 0.000 0.473 64 T N 1.141 115.711 114.554 0.026 0.000 2.897 64 T HA 0.219 4.569 4.350 -0.000 0.000 0.278 64 T C 0.910 175.656 174.700 0.075 0.000 0.981 64 T CA -0.676 61.450 62.100 0.044 0.000 0.973 64 T CB 0.518 69.393 68.868 0.012 0.000 1.092 64 T HN 0.449 nan 8.240 nan 0.000 0.543 65 F N 0.689 120.631 119.950 -0.013 0.000 2.171 65 F HA -0.008 4.519 4.527 -0.000 0.000 0.300 65 F C 2.066 177.871 175.800 0.009 0.000 1.090 65 F CA 1.304 59.318 58.000 0.022 0.000 1.293 65 F CB -0.581 38.451 39.000 0.054 0.000 1.013 65 F HN 0.360 nan 8.300 nan 0.000 0.486 66 V N -0.664 119.267 119.914 0.030 0.000 2.307 66 V HA -0.282 3.838 4.120 -0.000 0.000 0.245 66 V C 2.623 178.657 176.094 -0.100 0.000 1.045 66 V CA 1.866 64.139 62.300 -0.045 0.000 1.024 66 V CB -1.263 30.577 31.823 0.028 0.000 0.651 66 V HN 0.498 nan 8.190 nan 0.000 0.449 67 S N 0.215 115.880 115.700 -0.058 0.000 2.368 67 S HA -0.284 4.186 4.470 -0.000 0.000 0.226 67 S C 2.016 176.571 174.600 -0.076 0.000 1.044 67 S CA 2.473 60.644 58.200 -0.048 0.000 1.062 67 S CB -0.498 62.688 63.200 -0.023 0.000 0.931 67 S HN 0.441 nan 8.310 nan 0.000 0.440 68 L N 2.278 123.430 121.223 -0.118 0.000 2.012 68 L HA 0.070 4.410 4.340 -0.000 0.000 0.210 68 L C 1.639 178.413 176.870 -0.160 0.000 1.073 68 L CA 1.660 56.421 54.840 -0.132 0.000 0.748 68 L CB -0.921 41.044 42.059 -0.157 0.000 0.891 68 L HN 0.331 nan 8.230 nan 0.000 0.431 72 K N 0.840 121.274 120.400 0.057 0.000 2.444 72 K HA 0.139 4.459 4.320 -0.000 0.000 0.193 72 K C 0.799 177.424 176.600 0.041 0.000 1.024 72 K CA 1.066 57.419 56.287 0.112 0.000 1.077 72 K CB 0.752 33.402 32.500 0.250 0.000 0.833 72 K HN 0.442 nan 8.250 nan 0.000 0.517 73 G N 1.685 110.486 108.800 0.000 0.000 2.182 73 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.248 73 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.248 73 G C -0.396 174.367 174.900 -0.227 0.000 1.042 73 G CA -0.300 44.732 45.100 -0.113 0.000 0.775 73 G HN 0.218 nan 8.290 nan 0.000 0.501 74 F N 1.828 121.757 119.950 -0.034 0.000 2.388 74 F HA 0.514 5.041 4.527 -0.000 0.000 0.358 74 F C 1.334 177.121 175.800 -0.021 0.000 1.122 74 F CA -0.028 57.957 58.000 -0.026 0.000 1.056 74 F CB 1.486 40.467 39.000 -0.033 0.000 1.155 74 F HN 0.226 nan 8.300 nan 0.000 0.461 75 T N -0.393 114.246 114.554 0.141 0.000 2.900 75 T HA 0.011 4.361 4.350 -0.000 0.000 0.307 75 T C 1.188 175.974 174.700 0.144 0.000 1.065 75 T CA -0.483 61.682 62.100 0.108 0.000 1.105 75 T CB 1.147 70.058 68.868 0.072 0.000 0.979 75 T HN 0.809 nan 8.240 nan 0.000 0.544 76 Q N 1.041 120.904 119.800 0.105 0.000 2.133 76 Q HA -0.215 4.125 4.340 -0.000 0.000 0.208 76 Q C 2.385 178.449 176.000 0.107 0.000 0.991 76 Q CA 2.142 58.008 55.803 0.104 0.000 0.867 76 Q CB -0.547 28.243 28.738 0.087 0.000 0.911 76 Q HN 0.859 nan 8.270 nan 0.000 0.417 77 S N -0.277 115.481 115.700 0.096 0.000 2.356 77 S HA -0.206 4.264 4.470 -0.000 0.000 0.223 77 S C 1.615 176.282 174.600 0.111 0.000 1.032 77 S CA 1.658 59.911 58.200 0.089 0.000 1.005 77 S CB -0.156 63.086 63.200 0.070 0.000 0.867 77 S HN 0.474 nan 8.310 nan 0.000 0.449 78 E N 0.144 120.435 120.200 0.152 0.000 2.051 78 E HA -0.134 4.216 4.350 -0.000 0.000 0.192 78 E C 2.076 178.867 176.600 0.319 0.000 0.991 78 E CA 1.318 57.857 56.400 0.232 0.000 0.799 78 E CB -0.273 29.573 29.700 0.242 0.000 0.748 78 E HN 0.387 nan 8.360 nan 0.000 0.449 79 L N 0.922 122.313 121.223 0.280 0.000 2.046 79 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 79 L C 2.160 179.028 176.870 -0.004 0.000 1.077 79 L CA 2.053 56.865 54.840 -0.045 0.000 0.747 79 L CB -0.665 41.309 42.059 -0.141 0.000 0.896 79 L HN 0.060 nan 8.230 nan 0.000 0.432 80 A N -1.538 121.321 122.820 0.066 0.000 1.908 80 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 80 A C 2.262 179.883 177.584 0.061 0.000 1.181 80 A CA 2.412 54.491 52.037 0.071 0.000 0.627 80 A CB -1.222 17.828 19.000 0.083 0.000 0.818 80 A HN 0.536 nan 8.150 nan 0.000 0.445 81 T N 0.153 114.750 114.554 0.072 0.000 2.737 81 T HA 0.048 4.398 4.350 -0.000 0.000 0.265 81 T C 2.255 176.992 174.700 0.061 0.000 1.038 81 T CA 1.460 63.600 62.100 0.066 0.000 1.144 81 T CB -0.481 68.430 68.868 0.073 0.000 0.866 81 T HN 0.599 nan 8.240 nan 0.000 0.434 82 A N 1.279 124.145 122.820 0.077 0.000 1.978 82 A HA 0.175 4.495 4.320 -0.000 0.000 0.220 82 A C 2.287 179.874 177.584 0.005 0.000 1.170 82 A CA 1.721 53.793 52.037 0.059 0.000 0.636 82 A CB -0.670 18.373 19.000 0.071 0.000 0.810 82 A HN 0.515 nan 8.150 nan 0.000 0.448 83 A N -1.913 120.901 122.820 -0.010 0.000 2.387 83 A HA 0.461 4.781 4.320 -0.000 0.000 0.234 83 A C 1.540 179.136 177.584 0.019 0.000 1.253 83 A CA 0.948 52.981 52.037 -0.006 0.000 0.894 83 A CB -0.846 18.147 19.000 -0.012 0.000 0.963 83 A HN 1.865 nan 8.150 nan 0.000 0.508 84 G N -0.388 108.426 108.800 0.025 0.000 2.249 84 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.273 84 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.273 84 G C -0.077 174.842 174.900 0.031 0.000 1.036 84 G CA 0.730 45.845 45.100 0.024 0.000 0.824 84 G HN 0.486 nan 8.290 nan 0.000 0.504 85 L N -0.594 120.660 121.223 0.052 0.000 2.319 85 L HA 0.611 4.951 4.340 -0.000 0.000 0.267 85 L C -2.116 174.805 176.870 0.084 0.000 1.011 85 L CA -2.580 52.309 54.840 0.083 0.000 0.818 85 L CB 2.187 44.331 42.059 0.142 0.000 1.316 85 L HN -0.105 nan 8.230 nan 0.000 0.432 86 P HA 0.160 nan 4.420 nan 0.000 0.284 86 P C -0.257 177.119 177.300 0.126 0.000 1.253 86 P CA -0.501 62.654 63.100 0.092 0.000 0.800 86 P CB 1.137 32.879 31.700 0.070 0.000 0.961 87 Q N 3.774 123.630 119.800 0.094 0.000 2.124 87 Q HA -0.118 4.222 4.340 -0.000 0.000 0.202 87 Q C -0.868 175.184 176.000 0.086 0.000 0.977 87 Q CA 2.016 57.871 55.803 0.087 0.000 0.850 87 Q CB -1.347 27.433 28.738 0.070 0.000 0.901 87 Q HN 0.354 nan 8.270 nan 0.000 0.429 88 P HA -0.201 nan 4.420 nan 0.000 0.215 88 P C 0.604 177.975 177.300 0.118 0.000 1.157 88 P CA 1.160 64.313 63.100 0.087 0.000 0.874 88 P CB -0.269 31.481 31.700 0.085 0.000 0.790 89 Y N -0.019 120.289 120.300 0.012 0.000 2.224 89 Y HA -0.156 4.394 4.550 0.000 0.000 0.289 89 Y C 2.144 178.047 175.900 0.004 0.000 1.146 89 Y CA 1.056 59.159 58.100 0.004 0.000 1.182 89 Y CB -1.052 37.407 38.460 -0.002 0.000 0.983 89 Y HN -0.212 nan 8.280 nan 0.000 0.524 90 L N -0.641 120.597 121.223 0.025 0.000 2.046 90 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 90 L C 2.728 179.574 176.870 -0.040 0.000 1.077 90 L CA 2.203 57.025 54.840 -0.030 0.000 0.747 90 L CB -1.327 40.780 42.059 0.079 0.000 0.896 90 L HN 0.293 nan 8.230 nan 0.000 0.432 91 S N -0.718 114.982 115.700 0.000 0.000 2.383 91 S HA -0.249 4.221 4.470 -0.000 0.000 0.229 91 S C 2.221 176.790 174.600 -0.051 0.000 1.030 91 S CA 1.553 59.753 58.200 -0.000 0.000 1.002 91 S CB -0.243 62.967 63.200 0.017 0.000 0.829 91 S HN 0.532 nan 8.310 nan 0.000 0.467 92 R N 0.039 120.481 120.500 -0.095 0.000 2.092 92 R HA 0.122 4.462 4.340 -0.000 0.000 0.231 92 R C 2.283 178.467 176.300 -0.194 0.000 1.119 92 R CA 1.565 57.588 56.100 -0.128 0.000 0.970 92 R CB -0.382 29.849 30.300 -0.115 0.000 0.864 92 R HN 0.478 nan 8.270 nan 0.000 0.440 93 I N 0.904 121.295 120.570 -0.299 0.000 2.286 93 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 93 I C 1.803 177.765 176.117 -0.258 0.000 1.115 93 I CA 1.448 62.565 61.300 -0.305 0.000 1.392 93 I CB -0.178 37.520 38.000 -0.503 0.000 1.065 93 I HN 0.223 nan 8.210 nan 0.000 0.418 94 E N 0.264 120.380 120.200 -0.140 0.000 2.216 94 E HA -0.088 4.262 4.350 -0.000 0.000 0.192 94 E C 1.370 177.925 176.600 -0.075 0.000 0.988 94 E CA 0.734 57.142 56.400 0.013 0.000 0.834 94 E CB 0.081 29.877 29.700 0.159 0.000 0.772 94 E HN 0.567 nan 8.360 nan 0.000 0.479 95 N N -0.875 117.760 118.700 -0.108 0.000 2.529 95 N HA 0.084 4.824 4.740 -0.000 0.000 0.231 95 N C 1.491 176.920 175.510 -0.134 0.000 1.072 95 N CA 0.474 53.460 53.050 -0.107 0.000 0.854 95 N CB 0.762 39.213 38.487 -0.060 0.000 1.465 95 N HN -0.074 nan 8.380 nan 0.000 0.452 96 S N 0.760 116.388 115.700 -0.120 0.000 2.591 96 S HA 0.190 4.660 4.470 -0.000 0.000 0.235 96 S C 0.741 175.286 174.600 -0.091 0.000 1.074 96 S CA 0.061 58.207 58.200 -0.091 0.000 0.925 96 S CB 0.882 64.050 63.200 -0.053 0.000 0.818 96 S HN 0.088 nan 8.310 nan 0.000 0.535 97 K N 1.818 122.170 120.400 -0.079 0.000 2.469 97 K HA 0.107 4.427 4.320 -0.000 0.000 0.274 97 K C 0.780 177.434 176.600 0.090 0.000 0.983 97 K CA 0.218 56.519 56.287 0.024 0.000 0.974 97 K CB 0.303 32.843 32.500 0.067 0.000 0.913 97 K HN 0.309 nan 8.250 nan 0.000 0.493 98 Q N 0.226 120.139 119.800 0.188 0.000 2.339 98 Q HA -0.003 4.337 4.340 -0.000 0.000 0.205 98 Q C 0.062 176.349 176.000 0.480 0.000 0.925 98 Q CA 0.460 56.438 55.803 0.292 0.000 0.898 98 Q CB 0.655 29.517 28.738 0.206 0.000 1.013 98 Q HN 0.677 nan 8.270 nan 0.000 0.504 99 S N -0.917 114.987 115.700 0.340 0.000 2.671 99 S HA 0.643 5.113 4.470 -0.000 0.000 0.277 99 S C -1.071 173.403 174.600 -0.209 0.000 1.165 99 S CA -0.967 57.301 58.200 0.115 0.000 0.822 99 S CB 1.316 64.555 63.200 0.064 0.000 1.150 99 S HN 0.090 nan 8.310 nan 0.000 0.479 100 L N 1.212 122.161 121.223 -0.457 0.000 2.365 100 L HA 0.498 4.838 4.340 -0.000 0.000 0.273 100 L C 0.010 176.767 176.870 -0.188 0.000 1.000 100 L CA -0.723 53.883 54.840 -0.390 0.000 0.819 100 L CB 1.925 43.612 42.059 -0.621 0.000 1.284 100 L HN 0.710 nan 8.230 nan 0.000 0.418 101 Q N 0.873 120.620 119.800 -0.089 0.000 2.421 101 Q HA -0.064 4.276 4.340 -0.000 0.000 0.255 101 Q C 0.264 176.226 176.000 -0.063 0.000 1.013 101 Q CA -0.137 55.635 55.803 -0.051 0.000 0.895 101 Q CB 1.077 29.806 28.738 -0.014 0.000 1.271 101 Q HN 0.520 nan 8.270 nan 0.000 0.460 102 D N 1.559 121.931 120.400 -0.047 0.000 2.123 102 D HA -0.194 4.446 4.640 -0.000 0.000 0.196 102 D C 1.544 177.824 176.300 -0.033 0.000 0.992 102 D CA 1.510 55.485 54.000 -0.042 0.000 0.833 102 D CB 0.216 40.998 40.800 -0.029 0.000 0.954 102 D HN 0.457 nan 8.370 nan 0.000 0.455 103 K N -0.835 119.550 120.400 -0.024 0.000 2.103 103 K HA -0.136 4.184 4.320 -0.000 0.000 0.207 103 K C 1.847 178.440 176.600 -0.011 0.000 1.048 103 K CA 1.689 57.967 56.287 -0.016 0.000 0.930 103 K CB -0.067 32.424 32.500 -0.014 0.000 0.716 103 K HN 0.164 nan 8.250 nan 0.000 0.444 104 T N 0.438 114.985 114.554 -0.011 0.000 2.737 104 T HA -0.102 4.248 4.350 -0.000 0.000 0.265 104 T C 1.888 176.574 174.700 -0.023 0.000 1.038 104 T CA 1.337 63.437 62.100 0.000 0.000 1.144 104 T CB -0.239 68.639 68.868 0.017 0.000 0.866 104 T HN -0.018 nan 8.240 nan 0.000 0.434 105 V N 1.997 121.877 119.914 -0.055 0.000 2.380 105 V HA -0.268 3.852 4.120 -0.000 0.000 0.251 105 V C 2.667 178.755 176.094 -0.010 0.000 1.063 105 V CA 1.722 63.994 62.300 -0.047 0.000 1.055 105 V CB -0.769 31.016 31.823 -0.064 0.000 0.657 105 V HN 0.541 nan 8.190 nan 0.000 0.455 106 Q N -0.356 119.437 119.800 -0.011 0.000 2.049 106 Q HA -0.162 4.178 4.340 -0.000 0.000 0.198 106 Q C 2.417 178.417 176.000 0.000 0.000 0.971 106 Q CA 1.156 56.956 55.803 -0.004 0.000 0.833 106 Q CB -0.229 28.505 28.738 -0.006 0.000 0.896 106 Q HN 0.596 nan 8.270 nan 0.000 0.434 107 K N 0.701 121.102 120.400 0.001 0.000 2.074 107 K HA -0.166 4.154 4.320 -0.000 0.000 0.209 107 K C 2.125 178.725 176.600 0.000 0.000 1.048 107 K CA 1.166 57.456 56.287 0.004 0.000 0.926 107 K CB -0.166 32.341 32.500 0.012 0.000 0.713 107 K HN 0.155 nan 8.250 nan 0.000 0.444 108 L N 0.008 121.240 121.223 0.014 0.000 2.072 108 L HA -0.122 4.218 4.340 -0.000 0.000 0.205 108 L C 2.534 179.405 176.870 0.002 0.000 1.079 108 L CA 0.890 55.747 54.840 0.028 0.000 0.752 108 L CB -0.427 41.702 42.059 0.115 0.000 0.906 108 L HN 0.190 nan 8.230 nan 0.000 0.436 109 A N 0.293 123.121 122.820 0.014 0.000 1.902 109 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 109 A C 2.026 179.605 177.584 -0.008 0.000 1.181 109 A CA 1.983 54.025 52.037 0.008 0.000 0.623 109 A CB -0.560 18.448 19.000 0.013 0.000 0.818 109 A HN 0.429 nan 8.150 nan 0.000 0.443 110 N N 0.510 119.204 118.700 -0.008 0.000 2.142 110 N HA -0.080 4.660 4.740 -0.000 0.000 0.186 110 N C 1.887 177.386 175.510 -0.018 0.000 1.023 110 N CA 1.611 54.657 53.050 -0.006 0.000 0.852 110 N CB -0.687 37.800 38.487 -0.001 0.000 0.998 110 N HN 0.459 nan 8.380 nan 0.000 0.424 111 A N 0.914 123.699 122.820 -0.058 0.000 1.908 111 A HA -0.056 4.264 4.320 -0.000 0.000 0.218 111 A C 2.179 179.651 177.584 -0.187 0.000 1.181 111 A CA 1.109 53.068 52.037 -0.130 0.000 0.627 111 A CB -0.650 18.218 19.000 -0.221 0.000 0.818 111 A HN 0.253 nan 8.150 nan 0.000 0.445 112 L N -1.303 119.810 121.223 -0.183 0.000 2.529 112 L HA 0.213 4.553 4.340 -0.000 0.000 0.223 112 L C 1.486 178.369 176.870 0.023 0.000 1.113 112 L CA 0.380 55.151 54.840 -0.114 0.000 0.861 112 L CB -0.305 41.669 42.059 -0.141 0.000 1.012 112 L HN 0.560 nan 8.230 nan 0.000 0.461 113 G N 1.701 110.510 108.800 0.015 0.000 2.338 113 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.296 113 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.296 113 G C -0.042 174.873 174.900 0.024 0.000 1.040 113 G CA 0.482 45.599 45.100 0.030 0.000 1.004 113 G HN 0.317 nan 8.290 nan 0.000 0.509 114 V N -3.066 116.856 119.914 0.014 0.000 3.141 114 V HA 0.967 5.087 4.120 -0.000 0.000 0.312 114 V C 0.641 176.744 176.094 0.016 0.000 1.157 114 V CA -0.110 62.199 62.300 0.015 0.000 1.041 114 V CB 1.617 33.448 31.823 0.013 0.000 1.071 114 V HN 1.587 nan 8.190 nan 0.000 0.441 115 S N 0.669 116.380 115.700 0.018 0.000 2.593 115 S HA 0.404 4.874 4.470 -0.000 0.000 0.269 115 S C -1.648 172.966 174.600 0.022 0.000 1.334 115 S CA -0.241 57.969 58.200 0.017 0.000 1.015 115 S CB 0.684 63.894 63.200 0.016 0.000 0.912 115 S HN 0.735 nan 8.310 nan 0.000 0.541 116 P HA -0.120 nan 4.420 nan 0.000 0.216 116 P C 1.682 178.998 177.300 0.026 0.000 1.153 116 P CA 0.614 63.725 63.100 0.018 0.000 0.858 116 P CB -0.072 31.632 31.700 0.007 0.000 0.789 117 L N 0.088 121.325 121.223 0.023 0.000 2.042 117 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 117 L C 2.154 179.050 176.870 0.044 0.000 1.076 117 L CA 1.967 56.824 54.840 0.028 0.000 0.749 117 L CB -1.229 40.842 42.059 0.019 0.000 0.893 117 L HN -0.041 nan 8.230 nan 0.000 0.432 118 E N -0.824 119.401 120.200 0.042 0.000 2.023 118 E HA -0.218 4.131 4.350 -0.000 0.000 0.196 118 E C 2.143 178.795 176.600 0.087 0.000 1.003 118 E CA 1.924 58.356 56.400 0.053 0.000 0.809 118 E CB -0.294 29.428 29.700 0.037 0.000 0.755 118 E HN 0.425 nan 8.360 nan 0.000 0.449 119 V N 1.307 121.278 119.914 0.095 0.000 2.250 119 V HA -0.331 3.789 4.120 -0.000 0.000 0.250 119 V C 2.393 178.601 176.094 0.189 0.000 1.060 119 V CA 2.108 64.505 62.300 0.163 0.000 1.030 119 V CB -0.560 31.343 31.823 0.133 0.000 0.643 119 V HN 0.246 nan 8.190 nan 0.000 0.445 120 R N -0.213 120.355 120.500 0.114 0.000 2.081 120 R HA -0.127 4.213 4.340 -0.000 0.000 0.235 120 R C 2.458 178.872 176.300 0.190 0.000 1.131 120 R CA 1.479 57.651 56.100 0.121 0.000 0.960 120 R CB -0.665 29.670 30.300 0.057 0.000 0.856 120 R HN 0.557 nan 8.270 nan 0.000 0.436 121 A N 1.216 124.118 122.820 0.138 0.000 1.940 121 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 121 A C 2.350 180.032 177.584 0.163 0.000 1.176 121 A CA 1.798 53.911 52.037 0.126 0.000 0.631 121 A CB -0.589 18.456 19.000 0.074 0.000 0.814 121 A HN 0.424 nan 8.150 nan 0.000 0.446 122 A N -1.170 121.760 122.820 0.185 0.000 1.855 122 A HA -0.021 4.299 4.320 -0.000 0.000 0.215 122 A C 2.055 179.788 177.584 0.248 0.000 1.191 122 A CA 1.527 53.680 52.037 0.194 0.000 0.613 122 A CB -0.830 18.290 19.000 0.201 0.000 0.829 122 A HN 0.624 nan 8.150 nan 0.000 0.442 123 F N 1.163 121.210 119.950 0.162 0.000 2.091 123 F HA -0.218 4.309 4.527 0.000 0.000 0.299 123 F C 2.146 178.001 175.800 0.092 0.000 1.103 123 F CA 2.258 60.316 58.000 0.098 0.000 1.228 123 F CB -0.014 39.012 39.000 0.043 0.000 0.984 123 F HN 0.244 nan 8.300 nan 0.000 0.477 124 E N -0.009 120.419 120.200 0.380 0.000 2.515 124 E HA -0.180 4.170 4.350 -0.000 0.000 0.201 124 E C 1.889 178.684 176.600 0.325 0.000 1.071 124 E CA 0.424 57.083 56.400 0.431 0.000 0.880 124 E CB -0.352 29.623 29.700 0.458 0.000 0.828 124 E HN 0.303 nan 8.360 nan 0.000 0.540 125 R N 1.164 121.750 120.500 0.143 0.000 2.307 125 R HA -0.006 4.334 4.340 -0.000 0.000 0.199 125 R C 1.992 178.270 176.300 -0.036 0.000 1.000 125 R CA 0.361 56.515 56.100 0.091 0.000 1.023 125 R CB -0.171 30.167 30.300 0.064 0.000 0.908 125 R HN 0.148 nan 8.270 nan 0.000 0.473 126 R N -1.303 119.063 120.500 -0.223 0.000 2.323 126 R HA -0.013 4.327 4.340 -0.000 0.000 0.198 126 R C -0.359 175.626 176.300 -0.526 0.000 0.988 126 R CA 0.580 56.421 56.100 -0.431 0.000 1.041 126 R CB -0.003 29.879 30.300 -0.696 0.000 0.926 126 R HN 0.118 nan 8.270 nan 0.000 0.476 127 Y N 0.194 120.448 120.300 -0.076 0.000 2.631 127 Y HA 0.371 4.921 4.550 -0.000 0.000 0.328 127 Y C -0.357 175.472 175.900 -0.119 0.000 1.118 127 Y CA -1.396 56.606 58.100 -0.164 0.000 1.206 127 Y CB 1.566 39.812 38.460 -0.356 0.000 1.337 127 Y HN -0.076 nan 8.280 nan 0.000 0.515 128 E N 0.681 120.885 120.200 0.006 0.000 2.207 128 E HA 0.322 4.672 4.350 -0.000 0.000 0.250 128 E C -1.781 174.785 176.600 -0.057 0.000 0.890 128 E CA -0.248 56.161 56.400 0.015 0.000 0.749 128 E CB 0.301 30.007 29.700 0.011 0.000 1.193 128 E HN 0.415 nan 8.360 nan 0.000 0.423 129 Y N 0.000 120.335 120.300 0.059 0.000 2.660 129 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 129 Y CA 0.000 58.119 58.100 0.031 0.000 1.940 129 Y CB 0.000 38.478 38.460 0.030 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758