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 3e7d_1_B DATA FIRST_RESID 4 DATA SEQUENCE YIRDGQAIYD RSFAIIRAEA DLRHIPADLE KLAVRVIHAC GMVDVANDLA DATA SEQUENCE FSEGAGKAGR NALLAGAPIL CDARMVAEGI TRSRLPADNR VIYTLSDPSV DATA SEQUENCE PELAKKIGNT RSAAALDLWL PHIEGSIVAI GNAPTALFRL FELLDAGAPK DATA SEQUENCE PALIIGMPVG FVGAAESKDE LAANSRGVPY VIVRGRRGGS AMTAAAVNAL DATA SEQUENCE ASER 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 4 Y HA 0.000 nan 4.550 nan 0.000 0.201 4 Y C 0.000 175.904 175.900 0.006 0.000 1.272 4 Y CA 0.000 58.102 58.100 0.003 0.000 1.940 4 Y CB 0.000 38.461 38.460 0.001 0.000 1.050 5 I N 3.316 123.970 120.570 0.141 0.000 2.533 5 I HA 0.264 4.433 4.170 -0.001 0.000 0.284 5 I C 0.767 176.951 176.117 0.113 0.000 1.109 5 I CA 0.067 61.407 61.300 0.066 0.000 1.412 5 I CB 0.747 38.794 38.000 0.079 0.000 1.396 5 I HN 0.689 nan 8.210 nan 0.000 0.543 6 R N 2.754 123.256 120.500 0.002 0.000 2.508 6 R HA 0.127 4.466 4.340 -0.001 0.000 0.300 6 R C -0.431 175.892 176.300 0.038 0.000 0.970 6 R CA -0.218 55.894 56.100 0.019 0.000 1.102 6 R CB 0.247 30.482 30.300 -0.109 0.000 1.246 6 R HN 0.553 nan 8.270 nan 0.000 0.539 7 D N -0.179 120.245 120.400 0.041 0.000 2.349 7 D HA 0.160 4.799 4.640 -0.001 0.000 0.232 7 D C 1.051 177.390 176.300 0.066 0.000 1.071 7 D CA -0.265 53.760 54.000 0.042 0.000 0.832 7 D CB 1.676 42.493 40.800 0.029 0.000 1.086 7 D HN 0.124 nan 8.370 nan 0.000 0.504 8 G N 2.900 111.737 108.800 0.062 0.000 2.432 8 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.219 8 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.219 8 G C 1.176 176.138 174.900 0.103 0.000 1.135 8 G CA 0.669 45.816 45.100 0.079 0.000 0.767 8 G HN 0.463 nan 8.290 nan 0.000 0.550 9 Q N 0.557 120.400 119.800 0.071 0.000 2.163 9 Q HA 0.304 4.643 4.340 -0.001 0.000 0.198 9 Q C 2.620 178.709 176.000 0.147 0.000 0.954 9 Q CA 1.502 57.354 55.803 0.081 0.000 0.851 9 Q CB -0.525 28.229 28.738 0.027 0.000 0.928 9 Q HN 0.315 nan 8.270 nan 0.000 0.459 10 A N 0.133 123.017 122.820 0.106 0.000 1.930 10 A HA -0.102 4.217 4.320 -0.001 0.000 0.217 10 A C 2.079 179.734 177.584 0.119 0.000 1.175 10 A CA 1.332 53.428 52.037 0.098 0.000 0.627 10 A CB -0.635 18.403 19.000 0.063 0.000 0.815 10 A HN 0.444 nan 8.150 nan 0.000 0.443 11 I N -2.339 118.309 120.570 0.130 0.000 2.202 11 I HA -0.232 3.937 4.170 -0.001 0.000 0.242 11 I C 2.391 178.591 176.117 0.139 0.000 1.091 11 I CA 1.495 62.866 61.300 0.117 0.000 1.368 11 I CB -0.436 37.634 38.000 0.118 0.000 1.058 11 I HN 0.472 nan 8.210 nan 0.000 0.410 12 Y N 2.137 122.481 120.300 0.072 0.000 2.030 12 Y HA -0.389 4.160 4.550 -0.002 0.000 0.274 12 Y C 2.332 178.331 175.900 0.165 0.000 1.153 12 Y CA 2.198 60.364 58.100 0.108 0.000 1.115 12 Y CB -0.361 38.183 38.460 0.140 0.000 0.969 12 Y HN 0.212 nan 8.280 nan 0.000 0.488 13 D N -0.511 120.094 120.400 0.343 0.000 2.123 13 D HA -0.202 4.437 4.640 -0.001 0.000 0.196 13 D C 2.286 178.677 176.300 0.152 0.000 0.992 13 D CA 1.602 55.761 54.000 0.265 0.000 0.833 13 D CB -0.431 40.485 40.800 0.194 0.000 0.954 13 D HN 0.356 nan 8.370 nan 0.000 0.455 14 R N 0.768 121.324 120.500 0.092 0.000 2.075 14 R HA -0.111 4.228 4.340 -0.001 0.000 0.232 14 R C 2.205 178.503 176.300 -0.004 0.000 1.126 14 R CA 1.780 57.907 56.100 0.045 0.000 0.963 14 R CB 0.016 30.338 30.300 0.036 0.000 0.858 14 R HN 0.178 nan 8.270 nan 0.000 0.435 15 S N -0.242 115.406 115.700 -0.086 0.000 2.383 15 S HA -0.105 4.364 4.470 -0.001 0.000 0.227 15 S C 1.838 176.317 174.600 -0.202 0.000 1.026 15 S CA 1.015 59.107 58.200 -0.180 0.000 0.981 15 S CB -0.595 62.446 63.200 -0.264 0.000 0.818 15 S HN 0.318 nan 8.310 nan 0.000 0.472 16 F N 2.438 122.343 119.950 -0.075 0.000 2.234 16 F HA 0.047 4.574 4.527 -0.001 0.000 0.299 16 F C 2.837 178.611 175.800 -0.044 0.000 1.087 16 F CA 0.688 58.632 58.000 -0.094 0.000 1.340 16 F CB -0.549 38.344 39.000 -0.179 0.000 1.031 16 F HN 0.278 nan 8.300 nan 0.000 0.500 17 A N 0.599 123.494 122.820 0.124 0.000 1.855 17 A HA -0.143 4.177 4.320 -0.001 0.000 0.215 17 A C 2.167 179.777 177.584 0.044 0.000 1.191 17 A CA 1.503 53.585 52.037 0.074 0.000 0.613 17 A CB -1.055 17.980 19.000 0.057 0.000 0.829 17 A HN 0.358 nan 8.150 nan 0.000 0.442 18 I N -0.283 120.300 120.570 0.021 0.000 2.264 18 I HA -0.281 3.889 4.170 -0.001 0.000 0.248 18 I C 2.286 178.408 176.117 0.009 0.000 1.111 18 I CA 1.307 62.610 61.300 0.006 0.000 1.382 18 I CB -0.307 37.684 38.000 -0.014 0.000 1.060 18 I HN 0.327 nan 8.210 nan 0.000 0.418 19 I N 0.262 120.840 120.570 0.014 0.000 2.226 19 I HA -0.280 3.889 4.170 -0.001 0.000 0.245 19 I C 2.660 178.801 176.117 0.039 0.000 1.100 19 I CA 1.374 62.690 61.300 0.026 0.000 1.374 19 I CB -0.359 37.670 38.000 0.048 0.000 1.057 19 I HN 0.142 nan 8.210 nan 0.000 0.413 20 R N 0.534 121.065 120.500 0.052 0.000 2.148 20 R HA -0.074 4.265 4.340 -0.001 0.000 0.227 20 R C 2.312 178.628 176.300 0.028 0.000 1.103 20 R CA 1.253 57.378 56.100 0.042 0.000 0.983 20 R CB -0.317 30.009 30.300 0.044 0.000 0.874 20 R HN 0.360 nan 8.270 nan 0.000 0.451 21 A N 0.800 123.635 122.820 0.024 0.000 2.014 21 A HA -0.108 4.211 4.320 -0.001 0.000 0.218 21 A C 1.653 179.245 177.584 0.014 0.000 1.163 21 A CA 1.060 53.108 52.037 0.017 0.000 0.652 21 A CB 0.051 19.060 19.000 0.015 0.000 0.808 21 A HN 0.257 nan 8.150 nan 0.000 0.449 22 E N -0.875 119.334 120.200 0.014 0.000 2.330 22 E HA 0.295 4.644 4.350 -0.001 0.000 0.200 22 E C 0.727 177.335 176.600 0.013 0.000 0.922 22 E CA 0.249 56.655 56.400 0.011 0.000 0.935 22 E CB 0.261 29.964 29.700 0.005 0.000 0.917 22 E HN 0.495 nan 8.360 nan 0.000 0.491 23 A N 1.841 124.672 122.820 0.018 0.000 2.388 23 A HA 0.076 4.396 4.320 -0.001 0.000 0.257 23 A C -0.229 177.369 177.584 0.023 0.000 1.095 23 A CA -0.250 51.800 52.037 0.022 0.000 0.791 23 A CB 0.430 19.448 19.000 0.029 0.000 1.029 23 A HN -0.052 nan 8.150 nan 0.000 0.489 24 D N 2.313 122.728 120.400 0.024 0.000 2.422 24 D HA 0.315 4.954 4.640 -0.001 0.000 0.227 24 D C 0.080 176.400 176.300 0.034 0.000 1.190 24 D CA 0.108 54.123 54.000 0.026 0.000 0.905 24 D CB 0.114 40.929 40.800 0.025 0.000 1.034 24 D HN 0.409 nan 8.370 nan 0.000 0.507 25 L N 3.487 124.729 121.223 0.031 0.000 2.965 25 L HA 0.280 4.620 4.340 -0.001 0.000 0.254 25 L C 1.939 178.831 176.870 0.036 0.000 1.220 25 L CA -0.280 54.580 54.840 0.035 0.000 1.023 25 L CB 0.234 42.306 42.059 0.023 0.000 1.355 25 L HN 0.102 nan 8.230 nan 0.000 0.545 26 R N -0.476 120.045 120.500 0.036 0.000 2.120 26 R HA -0.139 4.200 4.340 -0.001 0.000 0.234 26 R C 2.201 178.530 176.300 0.048 0.000 1.123 26 R CA 1.765 57.885 56.100 0.034 0.000 0.975 26 R CB -0.537 29.780 30.300 0.028 0.000 0.866 26 R HN 0.622 nan 8.270 nan 0.000 0.446 27 H N -0.097 119.015 119.070 0.070 0.000 2.517 27 H HA 0.311 4.866 4.556 -0.001 0.000 0.282 27 H C 0.301 175.742 175.328 0.188 0.000 1.023 27 H CA -0.216 55.894 56.048 0.104 0.000 1.169 27 H CB 0.041 29.855 29.762 0.087 0.000 1.454 27 H HN -0.085 nan 8.280 nan 0.000 0.556 28 I N 2.708 123.354 120.570 0.126 0.000 2.304 28 I HA 0.287 4.456 4.170 -0.001 0.000 0.291 28 I C -2.523 173.586 176.117 -0.013 0.000 1.018 28 I CA -3.000 58.344 61.300 0.074 0.000 1.260 28 I CB 1.115 39.116 38.000 0.002 0.000 1.390 28 I HN 0.160 nan 8.210 nan 0.000 0.475 29 P HA 0.190 nan 4.420 nan 0.000 0.272 29 P C 0.724 177.959 177.300 -0.109 0.000 1.230 29 P CA -0.356 62.703 63.100 -0.067 0.000 0.788 29 P CB 0.892 32.555 31.700 -0.061 0.000 0.949 30 A N 1.971 124.748 122.820 -0.072 0.000 1.986 30 A HA -0.215 4.104 4.320 -0.001 0.000 0.220 30 A C 1.631 179.160 177.584 -0.093 0.000 1.171 30 A CA 2.052 54.047 52.037 -0.069 0.000 0.640 30 A CB -1.293 17.678 19.000 -0.048 0.000 0.811 30 A HN 0.723 nan 8.150 nan 0.000 0.451 31 D N -0.693 119.641 120.400 -0.110 0.000 2.363 31 D HA -0.014 4.625 4.640 -0.001 0.000 0.220 31 D C 1.203 177.406 176.300 -0.161 0.000 0.994 31 D CA 0.605 54.535 54.000 -0.117 0.000 0.890 31 D CB -0.144 40.594 40.800 -0.104 0.000 0.906 31 D HN 0.494 nan 8.370 nan 0.000 0.530 32 L N -0.121 120.974 121.223 -0.213 0.000 2.966 32 L HA 0.138 4.477 4.340 -0.001 0.000 0.262 32 L C 2.123 178.882 176.870 -0.186 0.000 1.165 32 L CA -0.196 54.487 54.840 -0.263 0.000 0.978 32 L CB 0.605 42.353 42.059 -0.518 0.000 1.337 32 L HN -0.138 nan 8.230 nan 0.000 0.563 33 E N 1.465 121.584 120.200 -0.134 0.000 2.077 33 E HA -0.209 4.141 4.350 -0.001 0.000 0.193 33 E C 1.593 178.150 176.600 -0.071 0.000 0.989 33 E CA 1.340 57.688 56.400 -0.087 0.000 0.800 33 E CB 0.321 29.982 29.700 -0.066 0.000 0.746 33 E HN 0.426 nan 8.360 nan 0.000 0.452 34 K N 0.403 120.752 120.400 -0.086 0.000 2.103 34 K HA -0.082 4.238 4.320 -0.001 0.000 0.204 34 K C 2.389 178.952 176.600 -0.063 0.000 1.052 34 K CA 0.724 56.957 56.287 -0.090 0.000 0.945 34 K CB -0.153 32.281 32.500 -0.110 0.000 0.722 34 K HN 0.123 nan 8.250 nan 0.000 0.443 35 L N 0.785 121.968 121.223 -0.067 0.000 2.017 35 L HA -0.211 4.128 4.340 -0.001 0.000 0.208 35 L C 2.345 179.207 176.870 -0.013 0.000 1.073 35 L CA 1.598 56.412 54.840 -0.044 0.000 0.745 35 L CB -0.339 41.676 42.059 -0.073 0.000 0.894 35 L HN 0.138 nan 8.230 nan 0.000 0.432 36 A N -0.808 121.996 122.820 -0.027 0.000 1.877 36 A HA -0.168 4.151 4.320 -0.001 0.000 0.216 36 A C 2.201 179.812 177.584 0.046 0.000 1.186 36 A CA 1.991 54.034 52.037 0.009 0.000 0.620 36 A CB -1.060 17.939 19.000 -0.002 0.000 0.822 36 A HN 0.334 nan 8.150 nan 0.000 0.443 37 V N -0.310 119.634 119.914 0.050 0.000 2.407 37 V HA -0.214 3.905 4.120 -0.001 0.000 0.248 37 V C 2.629 178.840 176.094 0.196 0.000 1.055 37 V CA 2.218 64.588 62.300 0.116 0.000 1.049 37 V CB -0.737 31.153 31.823 0.111 0.000 0.662 37 V HN 0.578 nan 8.190 nan 0.000 0.455 38 R N -0.505 120.085 120.500 0.151 0.000 2.115 38 R HA -0.068 4.272 4.340 -0.001 0.000 0.226 38 R C 2.143 178.548 176.300 0.175 0.000 1.100 38 R CA 1.028 57.249 56.100 0.202 0.000 0.980 38 R CB -0.069 30.290 30.300 0.098 0.000 0.875 38 R HN 0.416 nan 8.270 nan 0.000 0.445 39 V N 0.819 120.798 119.914 0.108 0.000 2.453 39 V HA -0.194 3.925 4.120 -0.001 0.000 0.247 39 V C 2.154 178.293 176.094 0.075 0.000 1.048 39 V CA 1.419 63.768 62.300 0.081 0.000 1.049 39 V CB -0.220 31.637 31.823 0.057 0.000 0.672 39 V HN 0.301 nan 8.190 nan 0.000 0.457 40 I N -0.162 120.456 120.570 0.081 0.000 2.252 40 I HA -0.260 3.909 4.170 -0.001 0.000 0.245 40 I C 2.526 178.664 176.117 0.036 0.000 1.102 40 I CA 1.896 63.227 61.300 0.051 0.000 1.385 40 I CB -0.511 37.520 38.000 0.052 0.000 1.064 40 I HN 0.408 nan 8.210 nan 0.000 0.414 41 H N 1.251 120.301 119.070 -0.034 0.000 2.387 41 H HA -0.183 4.373 4.556 -0.001 0.000 0.299 41 H C 2.149 177.426 175.328 -0.086 0.000 1.099 41 H CA 1.897 57.868 56.048 -0.129 0.000 1.315 41 H CB 0.074 29.722 29.762 -0.189 0.000 1.380 41 H HN 0.317 nan 8.280 nan 0.000 0.513 42 A N -0.332 122.512 122.820 0.041 0.000 1.969 42 A HA -0.108 4.211 4.320 -0.001 0.000 0.218 42 A C 2.533 180.080 177.584 -0.061 0.000 1.169 42 A CA 1.345 53.384 52.037 0.003 0.000 0.635 42 A CB -0.841 18.197 19.000 0.064 0.000 0.810 42 A HN 0.793 nan 8.150 nan 0.000 0.445 43 C N -4.486 114.782 119.300 -0.053 0.000 3.364 43 C HA 0.589 5.048 4.460 -0.001 0.000 0.340 43 C C 1.815 176.767 174.990 -0.062 0.000 1.336 43 C CA 0.414 59.405 59.018 -0.046 0.000 1.778 43 C CB -0.069 27.661 27.740 -0.017 0.000 2.398 43 C HN 1.633 nan 8.230 nan 0.000 0.667 44 G N 1.401 110.148 108.800 -0.088 0.000 2.159 44 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.256 44 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.256 44 G C -0.167 174.701 174.900 -0.054 0.000 0.977 44 G CA 0.596 45.642 45.100 -0.091 0.000 0.652 44 G HN 0.621 nan 8.290 nan 0.000 0.531 45 M N 1.255 120.835 119.600 -0.034 0.000 2.018 45 M HA 0.377 4.857 4.480 -0.001 0.000 0.311 45 M C 1.651 177.948 176.300 -0.004 0.000 0.928 45 M CA -0.465 54.825 55.300 -0.017 0.000 0.911 45 M CB 1.789 34.383 32.600 -0.010 0.000 1.447 45 M HN 0.352 nan 8.290 nan 0.000 0.407 46 V N -0.460 119.452 119.914 -0.004 0.000 2.720 46 V HA -0.169 3.950 4.120 -0.001 0.000 0.256 46 V C 1.399 177.502 176.094 0.015 0.000 1.082 46 V CA 2.142 64.446 62.300 0.008 0.000 1.101 46 V CB -0.771 31.056 31.823 0.006 0.000 0.693 46 V HN 0.906 nan 8.190 nan 0.000 0.479 47 D N 0.060 120.467 120.400 0.011 0.000 2.363 47 D HA -0.053 4.586 4.640 -0.001 0.000 0.226 47 D C 1.786 178.098 176.300 0.020 0.000 1.020 47 D CA 0.834 54.842 54.000 0.015 0.000 0.892 47 D CB 0.066 40.872 40.800 0.010 0.000 0.900 47 D HN 0.355 nan 8.370 nan 0.000 0.531 48 V N 0.223 120.150 119.914 0.021 0.000 2.809 48 V HA -0.041 4.079 4.120 -0.001 0.000 0.256 48 V C 2.341 178.461 176.094 0.044 0.000 1.080 48 V CA 1.452 63.768 62.300 0.027 0.000 1.102 48 V CB -0.502 31.336 31.823 0.024 0.000 0.705 48 V HN 0.366 nan 8.190 nan 0.000 0.475 49 A N 0.184 123.032 122.820 0.047 0.000 2.067 49 A HA -0.168 4.151 4.320 -0.001 0.000 0.219 49 A C 1.846 179.473 177.584 0.070 0.000 1.158 49 A CA 1.669 53.746 52.037 0.066 0.000 0.661 49 A CB -0.570 18.465 19.000 0.059 0.000 0.801 49 A HN 0.643 nan 8.150 nan 0.000 0.452 50 N N 0.506 119.234 118.700 0.047 0.000 2.381 50 N HA -0.079 4.660 4.740 -0.001 0.000 0.182 50 N C 0.244 175.774 175.510 0.034 0.000 1.025 50 N CA 1.230 54.302 53.050 0.037 0.000 0.888 50 N CB -0.141 38.360 38.487 0.024 0.000 0.965 50 N HN 0.398 nan 8.380 nan 0.000 0.438 51 D N -0.211 120.214 120.400 0.042 0.000 2.398 51 D HA 0.178 4.817 4.640 -0.001 0.000 0.210 51 D C 0.118 176.453 176.300 0.058 0.000 1.094 51 D CA -0.108 53.913 54.000 0.035 0.000 0.839 51 D CB 0.595 41.410 40.800 0.024 0.000 0.963 51 D HN 0.141 nan 8.370 nan 0.000 0.506 52 L N 1.102 122.383 121.223 0.097 0.000 2.367 52 L HA 0.423 4.762 4.340 -0.001 0.000 0.275 52 L C 0.257 177.197 176.870 0.117 0.000 1.129 52 L CA -0.184 54.761 54.840 0.175 0.000 0.839 52 L CB 0.941 43.163 42.059 0.272 0.000 1.133 52 L HN -0.092 nan 8.230 nan 0.000 0.453 53 A N 4.292 127.187 122.820 0.126 0.000 2.475 53 A HA 0.926 5.245 4.320 -0.001 0.000 0.301 53 A C -1.172 176.435 177.584 0.039 0.000 1.059 53 A CA -0.416 51.545 52.037 -0.126 0.000 0.710 53 A CB 1.501 20.499 19.000 -0.004 0.000 1.288 53 A HN 0.600 nan 8.150 nan 0.000 0.408 54 F N -0.773 119.155 119.950 -0.037 0.000 2.741 54 F HA 0.685 5.211 4.527 -0.002 0.000 0.311 54 F C 0.069 175.493 175.800 -0.627 0.000 1.149 54 F CA -0.555 57.178 58.000 -0.444 0.000 0.930 54 F CB 0.819 39.673 39.000 -0.243 0.000 1.312 54 F HN 0.664 nan 8.300 nan 0.000 0.450 55 S N -0.119 115.116 115.700 -0.776 0.000 2.617 55 S HA 0.353 4.822 4.470 -0.001 0.000 0.269 55 S C -0.408 174.175 174.600 -0.029 0.000 1.292 55 S CA -0.817 57.163 58.200 -0.366 0.000 1.010 55 S CB 0.955 63.959 63.200 -0.326 0.000 0.944 55 S HN 0.593 nan 8.310 nan 0.000 0.536 56 E N 0.958 121.169 120.200 0.018 0.000 2.498 56 E HA 0.271 4.620 4.350 -0.001 0.000 0.252 56 E C 1.255 177.861 176.600 0.010 0.000 1.025 56 E CA 1.290 57.720 56.400 0.050 0.000 0.938 56 E CB 0.118 29.840 29.700 0.037 0.000 0.947 56 E HN 1.180 nan 8.360 nan 0.000 0.478 57 G N 2.966 111.762 108.800 -0.007 0.000 2.136 57 G HA2 -0.347 3.613 3.960 -0.001 0.000 0.242 57 G HA3 -0.347 3.613 3.960 -0.001 0.000 0.242 57 G C 1.030 175.898 174.900 -0.052 0.000 0.989 57 G CA 0.583 45.662 45.100 -0.035 0.000 0.682 57 G HN 0.625 nan 8.290 nan 0.000 0.522 58 A N -0.148 122.629 122.820 -0.072 0.000 1.972 58 A HA 0.329 4.648 4.320 -0.001 0.000 0.219 58 A C 2.676 180.210 177.584 -0.084 0.000 1.169 58 A CA 2.235 54.224 52.037 -0.080 0.000 0.635 58 A CB -0.691 18.244 19.000 -0.108 0.000 0.810 58 A HN 1.582 nan 8.150 nan 0.000 0.446 59 G N 0.711 109.436 108.800 -0.124 0.000 2.404 59 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.215 59 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.215 59 G C 1.618 176.470 174.900 -0.079 0.000 1.174 59 G CA 1.147 46.176 45.100 -0.119 0.000 0.780 59 G HN 0.742 nan 8.290 nan 0.000 0.537 60 K N 0.466 120.825 120.400 -0.070 0.000 2.217 60 K HA 0.399 4.719 4.320 -0.001 0.000 0.202 60 K C 2.510 179.089 176.600 -0.035 0.000 1.051 60 K CA 1.219 57.477 56.287 -0.049 0.000 0.952 60 K CB -0.299 32.175 32.500 -0.043 0.000 0.736 60 K HN 0.152 nan 8.250 nan 0.000 0.453 61 A N 1.745 124.546 122.820 -0.032 0.000 1.883 61 A HA -0.074 4.245 4.320 -0.001 0.000 0.217 61 A C 2.529 180.103 177.584 -0.016 0.000 1.186 61 A CA 1.890 53.917 52.037 -0.017 0.000 0.624 61 A CB -1.452 17.542 19.000 -0.009 0.000 0.822 61 A HN 0.549 nan 8.150 nan 0.000 0.444 62 G N -1.105 107.681 108.800 -0.024 0.000 2.394 62 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.215 62 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.215 62 G C 1.734 176.618 174.900 -0.027 0.000 1.165 62 G CA 0.914 46.001 45.100 -0.022 0.000 0.784 62 G HN 0.555 nan 8.290 nan 0.000 0.535 63 R N 0.263 120.743 120.500 -0.034 0.000 2.075 63 R HA -0.047 4.292 4.340 -0.001 0.000 0.232 63 R C 2.313 178.596 176.300 -0.028 0.000 1.126 63 R CA 1.379 57.459 56.100 -0.034 0.000 0.963 63 R CB -0.210 30.065 30.300 -0.042 0.000 0.858 63 R HN 0.204 nan 8.270 nan 0.000 0.435 64 N N 0.597 119.282 118.700 -0.024 0.000 2.166 64 N HA -0.132 4.608 4.740 -0.001 0.000 0.186 64 N C 1.507 177.008 175.510 -0.015 0.000 1.019 64 N CA 1.556 54.595 53.050 -0.019 0.000 0.856 64 N CB -0.340 38.138 38.487 -0.015 0.000 0.993 64 N HN 0.322 nan 8.380 nan 0.000 0.426 65 A N 0.887 123.699 122.820 -0.014 0.000 1.898 65 A HA -0.002 4.317 4.320 -0.001 0.000 0.216 65 A C 2.353 179.927 177.584 -0.016 0.000 1.181 65 A CA 0.789 52.819 52.037 -0.012 0.000 0.620 65 A CB -0.682 18.312 19.000 -0.009 0.000 0.819 65 A HN 0.203 nan 8.150 nan 0.000 0.442 66 L N -0.585 120.626 121.223 -0.021 0.000 2.046 66 L HA -0.162 4.177 4.340 -0.001 0.000 0.208 66 L C 2.513 179.370 176.870 -0.022 0.000 1.077 66 L CA 0.931 55.757 54.840 -0.024 0.000 0.747 66 L CB -0.487 41.555 42.059 -0.028 0.000 0.896 66 L HN 0.371 nan 8.230 nan 0.000 0.432 67 L N -0.355 120.856 121.223 -0.021 0.000 2.127 67 L HA -0.205 4.135 4.340 -0.001 0.000 0.211 67 L C 2.536 179.397 176.870 -0.015 0.000 1.089 67 L CA 1.121 55.950 54.840 -0.019 0.000 0.757 67 L CB -0.526 41.521 42.059 -0.019 0.000 0.899 67 L HN 0.264 nan 8.230 nan 0.000 0.434 68 A N -0.887 121.926 122.820 -0.013 0.000 2.238 68 A HA 0.278 4.598 4.320 -0.001 0.000 0.208 68 A C 1.641 179.220 177.584 -0.009 0.000 1.177 68 A CA 0.753 52.785 52.037 -0.009 0.000 0.804 68 A CB -0.258 18.738 19.000 -0.006 0.000 0.823 68 A HN 0.524 nan 8.150 nan 0.000 0.482 69 G N -1.787 107.005 108.800 -0.013 0.000 2.131 69 G HA2 0.132 4.091 3.960 -0.001 0.000 0.223 69 G HA3 0.132 4.091 3.960 -0.001 0.000 0.223 69 G C 0.423 175.314 174.900 -0.016 0.000 0.990 69 G CA 0.171 45.263 45.100 -0.014 0.000 0.671 69 G HN 1.589 nan 8.290 nan 0.000 0.521 70 A N 0.900 123.710 122.820 -0.017 0.000 2.561 70 A HA 0.543 4.862 4.320 -0.001 0.000 0.234 70 A C -0.855 176.706 177.584 -0.037 0.000 1.055 70 A CA 0.303 52.328 52.037 -0.020 0.000 0.756 70 A CB 0.201 19.190 19.000 -0.019 0.000 0.986 70 A HN 0.345 nan 8.150 nan 0.000 0.505 71 P HA 0.448 nan 4.420 nan 0.000 0.279 71 P C -0.866 176.367 177.300 -0.113 0.000 1.252 71 P CA -0.211 62.837 63.100 -0.087 0.000 0.811 71 P CB 0.757 32.391 31.700 -0.109 0.000 1.035 72 I N 1.634 122.121 120.570 -0.138 0.000 2.355 72 I HA 0.215 4.384 4.170 -0.001 0.000 0.288 72 I C -0.307 175.661 176.117 -0.249 0.000 0.999 72 I CA -0.815 60.390 61.300 -0.159 0.000 1.163 72 I CB 0.959 38.895 38.000 -0.107 0.000 1.316 72 I HN 0.009 nan 8.210 nan 0.000 0.454 73 L N 6.858 127.844 121.223 -0.394 0.000 2.264 73 L HA 0.412 4.752 4.340 -0.001 0.000 0.289 73 L C -0.519 175.997 176.870 -0.590 0.000 1.044 73 L CA -0.213 54.174 54.840 -0.754 0.000 0.807 73 L CB 0.982 42.203 42.059 -1.398 0.000 1.192 73 L HN 0.615 nan 8.230 nan 0.000 0.425 74 C N 1.925 121.056 119.300 -0.282 0.000 2.379 74 C HA 0.334 4.793 4.460 -0.001 0.000 0.323 74 C C 1.369 176.594 174.990 0.393 0.000 1.262 74 C CA -0.914 58.139 59.018 0.059 0.000 1.581 74 C CB 1.413 29.189 27.740 0.060 0.000 2.221 74 C HN 0.914 nan 8.230 nan 0.000 0.497 75 D N 1.366 122.013 120.400 0.412 0.000 2.317 75 D HA 0.060 4.699 4.640 -0.001 0.000 0.211 75 D C 0.470 176.995 176.300 0.375 0.000 0.966 75 D CA 0.626 54.888 54.000 0.435 0.000 0.876 75 D CB 0.342 41.306 40.800 0.273 0.000 0.927 75 D HN 0.618 nan 8.370 nan 0.000 0.519 76 A N -0.132 122.871 122.820 0.305 0.000 2.486 76 A HA 0.489 4.808 4.320 -0.001 0.000 0.300 76 A C 0.785 178.282 177.584 -0.144 0.000 1.048 76 A CA -0.601 51.547 52.037 0.184 0.000 0.696 76 A CB 1.700 20.755 19.000 0.091 0.000 1.278 76 A HN -0.025 nan 8.150 nan 0.000 0.405 77 R N 1.436 121.665 120.500 -0.450 0.000 2.105 77 R HA -0.143 4.197 4.340 -0.001 0.000 0.239 77 R C 1.164 177.249 176.300 -0.358 0.000 1.135 77 R CA 2.150 57.761 56.100 -0.814 0.000 0.967 77 R CB -0.182 29.779 30.300 -0.564 0.000 0.861 77 R HN 0.751 nan 8.270 nan 0.000 0.442 78 M N -0.130 119.362 119.600 -0.180 0.000 2.319 78 M HA -0.072 4.407 4.480 -0.001 0.000 0.265 78 M C 2.175 178.430 176.300 -0.076 0.000 1.068 78 M CA 0.865 56.106 55.300 -0.099 0.000 1.118 78 M CB -0.307 32.263 32.600 -0.049 0.000 1.395 78 M HN 0.067 nan 8.290 nan 0.000 0.435 79 V N 0.669 120.542 119.914 -0.068 0.000 2.295 79 V HA -0.225 3.894 4.120 -0.001 0.000 0.246 79 V C 2.737 178.796 176.094 -0.058 0.000 1.049 79 V CA 1.881 64.159 62.300 -0.037 0.000 1.024 79 V CB -1.362 30.460 31.823 -0.001 0.000 0.648 79 V HN 0.460 nan 8.190 nan 0.000 0.447 80 A N -0.479 122.279 122.820 -0.104 0.000 1.883 80 A HA -0.229 4.090 4.320 -0.001 0.000 0.217 80 A C 2.189 179.721 177.584 -0.087 0.000 1.186 80 A CA 1.768 53.743 52.037 -0.103 0.000 0.624 80 A CB -0.480 18.420 19.000 -0.166 0.000 0.822 80 A HN 0.537 nan 8.150 nan 0.000 0.444 81 E N -0.684 119.453 120.200 -0.105 0.000 2.204 81 E HA -0.120 4.229 4.350 -0.001 0.000 0.195 81 E C 1.941 178.516 176.600 -0.042 0.000 0.990 81 E CA 1.005 57.361 56.400 -0.074 0.000 0.821 81 E CB -0.387 29.264 29.700 -0.081 0.000 0.750 81 E HN 0.613 nan 8.360 nan 0.000 0.477 82 G N 0.596 109.375 108.800 -0.036 0.000 2.813 82 G HA2 0.023 3.982 3.960 -0.001 0.000 0.209 82 G HA3 0.023 3.982 3.960 -0.001 0.000 0.209 82 G C 0.830 175.729 174.900 -0.003 0.000 1.150 82 G CA -0.307 44.786 45.100 -0.011 0.000 0.785 82 G HN 0.073 nan 8.290 nan 0.000 0.535 83 I N 2.122 122.683 120.570 -0.016 0.000 2.396 83 I HA 0.102 4.271 4.170 -0.001 0.000 0.289 83 I C 0.046 176.157 176.117 -0.010 0.000 1.056 83 I CA -0.138 61.155 61.300 -0.013 0.000 1.365 83 I CB 1.337 39.322 38.000 -0.026 0.000 1.407 83 I HN -0.169 nan 8.210 nan 0.000 0.509 84 T N 7.236 121.789 114.554 -0.001 0.000 2.743 84 T HA 0.136 4.486 4.350 -0.001 0.000 0.290 84 T C 1.378 176.071 174.700 -0.012 0.000 0.908 84 T CA -0.598 61.501 62.100 -0.001 0.000 1.092 84 T CB 0.444 69.318 68.868 0.009 0.000 0.882 84 T HN 0.416 nan 8.240 nan 0.000 0.531 85 R N 2.115 122.606 120.500 -0.015 0.000 2.120 85 R HA -0.074 4.265 4.340 -0.001 0.000 0.234 85 R C 2.606 178.894 176.300 -0.020 0.000 1.123 85 R CA 1.244 57.332 56.100 -0.019 0.000 0.975 85 R CB -0.957 29.332 30.300 -0.019 0.000 0.866 85 R HN 0.735 nan 8.270 nan 0.000 0.446 86 S N 0.008 115.697 115.700 -0.019 0.000 2.515 86 S HA 0.002 4.471 4.470 -0.001 0.000 0.231 86 S C 1.739 176.324 174.600 -0.025 0.000 0.987 86 S CA 0.441 58.628 58.200 -0.022 0.000 0.936 86 S CB 0.007 63.191 63.200 -0.025 0.000 0.766 86 S HN 0.237 nan 8.310 nan 0.000 0.528 87 R N 0.001 120.488 120.500 -0.022 0.000 2.290 87 R HA 0.378 4.717 4.340 -0.001 0.000 0.197 87 R C -0.123 176.162 176.300 -0.025 0.000 0.913 87 R CA -0.089 55.997 56.100 -0.023 0.000 1.040 87 R CB 0.006 30.296 30.300 -0.017 0.000 0.992 87 R HN 0.393 nan 8.270 nan 0.000 0.500 88 L N 3.276 124.485 121.223 -0.024 0.000 2.410 88 L HA 0.131 4.470 4.340 -0.001 0.000 0.273 88 L C -1.352 175.503 176.870 -0.025 0.000 1.144 88 L CA -1.263 53.562 54.840 -0.026 0.000 0.863 88 L CB 0.823 42.866 42.059 -0.027 0.000 1.140 88 L HN -0.104 nan 8.230 nan 0.000 0.463 89 P HA 0.046 nan 4.420 nan 0.000 0.245 89 P C 0.327 177.615 177.300 -0.021 0.000 1.206 89 P CA 0.375 63.461 63.100 -0.024 0.000 0.781 89 P CB 0.671 32.356 31.700 -0.025 0.000 0.994 90 A N -0.146 122.661 122.820 -0.021 0.000 2.758 90 A HA 0.320 4.640 4.320 -0.001 0.000 0.223 90 A C -0.265 177.308 177.584 -0.019 0.000 0.877 90 A CA -0.184 51.842 52.037 -0.018 0.000 1.152 90 A CB -0.333 18.657 19.000 -0.017 0.000 1.239 90 A HN -0.096 nan 8.150 nan 0.000 0.470 91 D N 0.777 121.165 120.400 -0.020 0.000 2.800 91 D HA -0.136 4.503 4.640 -0.001 0.000 0.232 91 D C -0.436 175.850 176.300 -0.025 0.000 1.137 91 D CA 0.873 54.861 54.000 -0.020 0.000 0.718 91 D CB -1.604 39.187 40.800 -0.016 0.000 1.084 91 D HN 0.729 nan 8.370 nan 0.000 0.432 92 N N 1.028 119.711 118.700 -0.029 0.000 2.454 92 N HA 0.046 4.785 4.740 -0.001 0.000 0.260 92 N C 0.633 176.115 175.510 -0.047 0.000 1.218 92 N CA 0.224 53.252 53.050 -0.037 0.000 0.904 92 N CB 0.723 39.187 38.487 -0.039 0.000 1.065 92 N HN 0.112 nan 8.380 nan 0.000 0.462 93 R N 1.200 121.664 120.500 -0.060 0.000 2.389 93 R HA 0.207 4.547 4.340 -0.001 0.000 0.295 93 R C -0.433 175.807 176.300 -0.099 0.000 1.075 93 R CA -0.331 55.720 56.100 -0.081 0.000 1.005 93 R CB 0.738 30.972 30.300 -0.110 0.000 0.987 93 R HN 0.283 nan 8.270 nan 0.000 0.452 94 V N 6.354 126.218 119.914 -0.085 0.000 2.348 94 V HA 0.275 4.395 4.120 -0.001 0.000 0.270 94 V C 0.360 176.402 176.094 -0.086 0.000 1.037 94 V CA -0.290 61.958 62.300 -0.086 0.000 0.872 94 V CB 0.900 32.688 31.823 -0.058 0.000 1.002 94 V HN 0.610 nan 8.190 nan 0.000 0.464 95 I N 5.569 126.059 120.570 -0.134 0.000 2.377 95 I HA 0.477 4.646 4.170 -0.001 0.000 0.293 95 I C -1.012 175.097 176.117 -0.013 0.000 0.987 95 I CA -0.725 60.491 61.300 -0.139 0.000 1.185 95 I CB 1.591 39.404 38.000 -0.311 0.000 1.341 95 I HN 0.632 nan 8.210 nan 0.000 0.455 96 Y N 4.876 125.143 120.300 -0.055 0.000 2.330 96 Y HA 0.262 4.811 4.550 -0.002 0.000 0.324 96 Y C 0.290 176.255 175.900 0.109 0.000 1.093 96 Y CA -0.845 57.285 58.100 0.051 0.000 1.103 96 Y CB 1.741 40.220 38.460 0.030 0.000 1.183 96 Y HN 0.626 nan 8.280 nan 0.000 0.433 97 T N 2.199 116.596 114.554 -0.262 0.000 3.003 97 T HA 0.009 4.358 4.350 -0.001 0.000 0.261 97 T C 1.343 175.825 174.700 -0.363 0.000 1.003 97 T CA 0.321 62.308 62.100 -0.188 0.000 0.917 97 T CB 0.122 69.057 68.868 0.112 0.000 1.084 97 T HN 0.493 nan 8.240 nan 0.000 0.522 98 L N 3.352 124.151 121.223 -0.705 0.000 2.187 98 L HA 0.023 4.362 4.340 -0.001 0.000 0.213 98 L C 2.073 178.781 176.870 -0.269 0.000 1.100 98 L CA 1.944 56.533 54.840 -0.418 0.000 0.765 98 L CB -0.762 41.120 42.059 -0.295 0.000 0.904 98 L HN 0.491 nan 8.230 nan 0.000 0.437 99 S N -2.153 113.352 115.700 -0.325 0.000 2.634 99 S HA 0.067 4.536 4.470 -0.001 0.000 0.221 99 S C 0.666 175.233 174.600 -0.055 0.000 0.952 99 S CA -0.523 57.628 58.200 -0.082 0.000 0.930 99 S CB -0.767 62.463 63.200 0.049 0.000 0.780 99 S HN 0.498 nan 8.310 nan 0.000 0.498 100 D N 3.229 123.579 120.400 -0.083 0.000 2.424 100 D HA 0.087 4.726 4.640 -0.001 0.000 0.244 100 D C -1.385 174.900 176.300 -0.025 0.000 1.134 100 D CA -1.393 52.583 54.000 -0.039 0.000 0.881 100 D CB 1.498 42.277 40.800 -0.034 0.000 1.191 100 D HN 0.064 nan 8.370 nan 0.000 0.445 101 P HA -0.107 nan 4.420 nan 0.000 0.226 101 P C 1.072 178.367 177.300 -0.009 0.000 1.153 101 P CA 0.696 63.793 63.100 -0.006 0.000 0.777 101 P CB 0.099 31.800 31.700 0.001 0.000 0.794 102 S N -1.638 114.055 115.700 -0.012 0.000 2.528 102 S HA 0.014 4.484 4.470 -0.001 0.000 0.219 102 S C 1.871 176.459 174.600 -0.021 0.000 0.985 102 S CA 0.123 58.315 58.200 -0.013 0.000 0.914 102 S CB -1.278 61.917 63.200 -0.010 0.000 0.776 102 S HN -0.087 nan 8.310 nan 0.000 0.526 103 V N 3.114 123.010 119.914 -0.029 0.000 2.343 103 V HA -0.035 4.084 4.120 -0.001 0.000 0.247 103 V C -0.467 175.607 176.094 -0.034 0.000 1.051 103 V CA 1.780 64.055 62.300 -0.041 0.000 1.036 103 V CB -1.465 30.324 31.823 -0.057 0.000 0.654 103 V HN 0.388 nan 8.190 nan 0.000 0.451 104 P HA -0.080 nan 4.420 nan 0.000 0.217 104 P C 1.670 178.960 177.300 -0.017 0.000 1.150 104 P CA 2.148 65.237 63.100 -0.018 0.000 0.832 104 P CB -0.010 31.684 31.700 -0.010 0.000 0.787 105 E N -0.067 120.123 120.200 -0.016 0.000 2.107 105 E HA -0.118 4.231 4.350 -0.001 0.000 0.191 105 E C 1.961 178.549 176.600 -0.019 0.000 0.982 105 E CA 0.905 57.296 56.400 -0.015 0.000 0.809 105 E CB -1.555 28.138 29.700 -0.012 0.000 0.756 105 E HN 0.152 nan 8.360 nan 0.000 0.459 106 L N 0.002 121.210 121.223 -0.024 0.000 1.971 106 L HA -0.176 4.163 4.340 -0.001 0.000 0.215 106 L C 3.162 180.012 176.870 -0.033 0.000 1.072 106 L CA 1.571 56.392 54.840 -0.031 0.000 0.758 106 L CB -0.479 41.556 42.059 -0.041 0.000 0.889 106 L HN 0.456 nan 8.230 nan 0.000 0.433 107 A N 0.104 122.903 122.820 -0.036 0.000 1.940 107 A HA -0.363 3.956 4.320 -0.001 0.000 0.221 107 A C 2.545 180.113 177.584 -0.026 0.000 1.190 107 A CA 3.086 55.102 52.037 -0.035 0.000 0.647 107 A CB -0.957 18.025 19.000 -0.031 0.000 0.821 107 A HN 0.426 nan 8.150 nan 0.000 0.457 108 K N 0.344 120.731 120.400 -0.021 0.000 2.097 108 K HA -0.091 4.228 4.320 -0.001 0.000 0.205 108 K C 2.057 178.647 176.600 -0.017 0.000 1.050 108 K CA 2.036 58.313 56.287 -0.016 0.000 0.938 108 K CB -0.646 31.847 32.500 -0.013 0.000 0.718 108 K HN 0.821 nan 8.250 nan 0.000 0.442 109 K N 0.851 121.240 120.400 -0.018 0.000 2.062 109 K HA -0.006 4.313 4.320 -0.001 0.000 0.205 109 K C 2.058 178.646 176.600 -0.019 0.000 1.051 109 K CA 1.425 57.702 56.287 -0.017 0.000 0.941 109 K CB -0.399 32.092 32.500 -0.016 0.000 0.719 109 K HN 0.502 nan 8.250 nan 0.000 0.440 110 I N -1.982 118.573 120.570 -0.024 0.000 3.564 110 I HA 0.320 4.489 4.170 -0.001 0.000 0.294 110 I C 0.737 176.839 176.117 -0.025 0.000 1.289 110 I CA 0.436 61.721 61.300 -0.026 0.000 1.325 110 I CB -0.140 37.840 38.000 -0.034 0.000 1.039 110 I HN 0.295 nan 8.210 nan 0.000 0.474 111 G N 1.905 110.691 108.800 -0.022 0.000 2.314 111 G HA2 -0.341 3.619 3.960 -0.001 0.000 0.292 111 G HA3 -0.341 3.619 3.960 -0.001 0.000 0.292 111 G C -0.340 174.546 174.900 -0.023 0.000 1.059 111 G CA 0.611 45.699 45.100 -0.021 0.000 0.982 111 G HN 0.716 nan 8.290 nan 0.000 0.505 112 N N -1.855 116.830 118.700 -0.026 0.000 3.387 112 N HA 0.732 5.472 4.740 -0.001 0.000 0.322 112 N C 0.683 176.179 175.510 -0.024 0.000 1.588 112 N CA -0.323 52.712 53.050 -0.026 0.000 0.778 112 N CB 1.008 39.474 38.487 -0.035 0.000 1.883 112 N HN 0.316 nan 8.380 nan 0.000 0.628 113 T N -1.584 112.957 114.554 -0.022 0.000 2.788 113 T HA 0.275 4.625 4.350 -0.001 0.000 0.287 113 T C 1.036 175.715 174.700 -0.035 0.000 1.007 113 T CA -0.096 61.993 62.100 -0.018 0.000 1.005 113 T CB 1.006 69.870 68.868 -0.006 0.000 1.012 113 T HN 0.417 nan 8.240 nan 0.000 0.530 114 R N 0.100 120.584 120.500 -0.027 0.000 2.090 114 R HA -0.019 4.321 4.340 -0.001 0.000 0.228 114 R C 2.879 179.144 176.300 -0.059 0.000 1.110 114 R CA 1.243 57.320 56.100 -0.037 0.000 0.973 114 R CB -0.458 29.830 30.300 -0.020 0.000 0.869 114 R HN 0.649 nan 8.270 nan 0.000 0.440 115 S N 0.533 116.206 115.700 -0.044 0.000 2.383 115 S HA -0.110 4.359 4.470 -0.001 0.000 0.227 115 S C 1.945 176.464 174.600 -0.135 0.000 1.026 115 S CA 1.233 59.400 58.200 -0.056 0.000 0.981 115 S CB 0.003 63.195 63.200 -0.013 0.000 0.818 115 S HN 0.463 nan 8.310 nan 0.000 0.472 116 A N 1.299 124.046 122.820 -0.122 0.000 1.898 116 A HA 0.325 4.644 4.320 -0.001 0.000 0.214 116 A C 2.300 179.763 177.584 -0.202 0.000 1.183 116 A CA 1.311 53.250 52.037 -0.164 0.000 0.622 116 A CB -0.914 18.029 19.000 -0.094 0.000 0.824 116 A HN 0.483 nan 8.150 nan 0.000 0.444 117 A N -0.078 122.653 122.820 -0.148 0.000 2.015 117 A HA 0.227 4.546 4.320 -0.001 0.000 0.219 117 A C 2.342 179.817 177.584 -0.182 0.000 1.163 117 A CA 1.680 53.636 52.037 -0.136 0.000 0.646 117 A CB -0.776 18.172 19.000 -0.088 0.000 0.806 117 A HN 1.005 nan 8.150 nan 0.000 0.448 118 A N -0.783 121.904 122.820 -0.222 0.000 2.067 118 A HA 0.067 4.386 4.320 -0.001 0.000 0.219 118 A C 1.807 179.129 177.584 -0.437 0.000 1.158 118 A CA 1.273 53.163 52.037 -0.244 0.000 0.661 118 A CB -0.416 18.464 19.000 -0.200 0.000 0.801 118 A HN 0.389 nan 8.150 nan 0.000 0.452 119 L N -0.269 120.558 121.223 -0.658 0.000 2.362 119 L HA -0.092 4.247 4.340 -0.001 0.000 0.219 119 L C 1.482 178.108 176.870 -0.406 0.000 1.134 119 L CA 1.369 55.584 54.840 -1.042 0.000 0.807 119 L CB -0.445 41.060 42.059 -0.922 0.000 0.927 119 L HN 0.240 nan 8.230 nan 0.000 0.447 120 D N -0.982 119.280 120.400 -0.231 0.000 2.219 120 D HA -0.110 4.529 4.640 -0.001 0.000 0.205 120 D C 1.865 178.165 176.300 -0.001 0.000 0.970 120 D CA 0.908 54.856 54.000 -0.086 0.000 0.851 120 D CB 0.109 40.867 40.800 -0.070 0.000 0.943 120 D HN 0.132 nan 8.370 nan 0.000 0.488 121 L N -0.810 120.426 121.223 0.023 0.000 2.558 121 L HA 0.036 4.376 4.340 -0.001 0.000 0.225 121 L C 1.289 178.360 176.870 0.335 0.000 1.128 121 L CA 0.256 55.180 54.840 0.140 0.000 0.868 121 L CB -0.511 41.623 42.059 0.125 0.000 1.006 121 L HN 0.146 nan 8.230 nan 0.000 0.454 122 W N -0.772 120.561 121.300 0.056 0.000 2.658 122 W HA 0.119 4.777 4.660 -0.002 0.000 0.263 122 W C 2.051 178.614 176.519 0.074 0.000 1.274 122 W CA -0.120 57.284 57.345 0.099 0.000 1.343 122 W CB -0.670 28.825 29.460 0.058 0.000 1.106 122 W HN 0.080 nan 8.180 nan 0.000 0.615 123 L N 0.687 122.053 121.223 0.238 0.000 2.043 123 L HA -0.200 4.139 4.340 -0.001 0.000 0.212 123 L C -0.239 176.647 176.870 0.025 0.000 1.075 123 L CA 1.394 56.304 54.840 0.117 0.000 0.752 123 L CB -2.068 40.027 42.059 0.060 0.000 0.891 123 L HN -0.128 nan 8.230 nan 0.000 0.432 124 P HA -0.088 nan 4.420 nan 0.000 0.234 124 P C 0.572 177.648 177.300 -0.373 0.000 1.167 124 P CA 1.379 64.312 63.100 -0.278 0.000 0.763 124 P CB 0.069 31.499 31.700 -0.451 0.000 0.835 125 H N -2.906 116.195 119.070 0.051 0.000 3.241 125 H HA 0.291 4.846 4.556 -0.001 0.000 0.260 125 H C 1.643 176.973 175.328 0.004 0.000 1.084 125 H CA -0.264 55.791 56.048 0.012 0.000 1.203 125 H CB 0.201 29.949 29.762 -0.023 0.000 1.524 125 H HN -0.019 nan 8.280 nan 0.000 0.521 126 I N 0.974 121.624 120.570 0.133 0.000 2.546 126 I HA -0.096 4.073 4.170 -0.001 0.000 0.255 126 I C 0.776 176.940 176.117 0.078 0.000 1.163 126 I CA 0.651 62.022 61.300 0.118 0.000 1.457 126 I CB 0.194 38.302 38.000 0.180 0.000 1.092 126 I HN 0.221 nan 8.210 nan 0.000 0.434 127 E N 0.758 120.996 120.200 0.063 0.000 2.406 127 E HA 0.081 4.431 4.350 -0.001 0.000 0.258 127 E C 0.944 177.567 176.600 0.038 0.000 1.043 127 E CA 0.756 57.184 56.400 0.048 0.000 0.929 127 E CB 0.111 29.833 29.700 0.036 0.000 0.969 127 E HN 0.525 nan 8.360 nan 0.000 0.462 128 G N 3.395 112.216 108.800 0.035 0.000 2.184 128 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.264 128 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.264 128 G C 0.299 175.207 174.900 0.013 0.000 0.975 128 G CA 0.520 45.635 45.100 0.024 0.000 0.642 128 G HN 0.759 nan 8.290 nan 0.000 0.536 129 S N -0.183 115.524 115.700 0.012 0.000 2.608 129 S HA 0.672 5.141 4.470 -0.001 0.000 0.261 129 S C 0.421 175.008 174.600 -0.021 0.000 1.314 129 S CA -0.592 57.597 58.200 -0.019 0.000 0.992 129 S CB 1.324 64.497 63.200 -0.046 0.000 0.935 129 S HN 0.473 nan 8.310 nan 0.000 0.564 130 I N 2.150 122.689 120.570 -0.052 0.000 2.312 130 I HA 0.311 4.480 4.170 -0.001 0.000 0.290 130 I C -0.376 175.688 176.117 -0.088 0.000 1.008 130 I CA -0.759 60.513 61.300 -0.046 0.000 1.226 130 I CB 0.838 38.809 38.000 -0.047 0.000 1.371 130 I HN 0.456 nan 8.210 nan 0.000 0.468 131 V N 6.182 126.071 119.914 -0.041 0.000 2.407 131 V HA 0.587 4.707 4.120 -0.001 0.000 0.278 131 V C 0.529 176.622 176.094 -0.002 0.000 1.037 131 V CA -0.562 61.706 62.300 -0.053 0.000 0.900 131 V CB 1.406 33.282 31.823 0.088 0.000 0.983 131 V HN 0.856 nan 8.190 nan 0.000 0.459 132 A N 7.100 129.905 122.820 -0.025 0.000 2.360 132 A HA 0.791 5.110 4.320 -0.001 0.000 0.309 132 A C -0.682 176.948 177.584 0.077 0.000 1.311 132 A CA -0.352 51.696 52.037 0.019 0.000 0.805 132 A CB 0.265 19.257 19.000 -0.013 0.000 1.144 132 A HN 0.771 nan 8.150 nan 0.000 0.486 133 I N 2.891 123.515 120.570 0.090 0.000 2.382 133 I HA 0.406 4.575 4.170 -0.001 0.000 0.285 133 I C 1.139 177.288 176.117 0.054 0.000 1.007 133 I CA -0.218 61.141 61.300 0.098 0.000 1.142 133 I CB 2.063 40.111 38.000 0.080 0.000 1.289 133 I HN 0.712 nan 8.210 nan 0.000 0.453 134 G N 3.443 112.275 108.800 0.054 0.000 2.848 134 G HA2 0.012 3.972 3.960 -0.001 0.000 0.213 134 G HA3 0.012 3.972 3.960 -0.001 0.000 0.213 134 G C 0.781 175.696 174.900 0.025 0.000 1.101 134 G CA 0.175 45.295 45.100 0.033 0.000 0.778 134 G HN 0.493 nan 8.290 nan 0.000 0.536 135 N N -0.490 118.231 118.700 0.034 0.000 2.430 135 N HA 0.282 5.021 4.740 -0.001 0.000 0.235 135 N C 0.362 175.885 175.510 0.023 0.000 1.108 135 N CA 0.373 53.442 53.050 0.032 0.000 0.834 135 N CB 0.986 39.502 38.487 0.048 0.000 1.430 135 N HN 0.149 nan 8.380 nan 0.000 0.463 136 A N 0.945 123.775 122.820 0.017 0.000 2.328 136 A HA 0.517 4.836 4.320 -0.001 0.000 0.318 136 A C -1.948 175.607 177.584 -0.049 0.000 1.347 136 A CA -1.279 50.759 52.037 0.001 0.000 0.842 136 A CB 0.879 19.885 19.000 0.010 0.000 1.148 136 A HN -0.042 nan 8.150 nan 0.000 0.499 137 P HA -0.218 nan 4.420 nan 0.000 0.216 137 P C 1.817 179.029 177.300 -0.146 0.000 1.153 137 P CA 2.439 65.443 63.100 -0.160 0.000 0.858 137 P CB -0.019 31.652 31.700 -0.049 0.000 0.789 138 T N -3.086 111.493 114.554 0.042 0.000 2.929 138 T HA -0.065 4.284 4.350 -0.001 0.000 0.271 138 T C 1.856 176.537 174.700 -0.032 0.000 1.085 138 T CA 1.167 63.333 62.100 0.110 0.000 1.125 138 T CB -1.059 67.860 68.868 0.085 0.000 0.874 138 T HN 0.032 nan 8.240 nan 0.000 0.494 139 A N 1.347 124.102 122.820 -0.108 0.000 1.898 139 A HA 0.215 4.535 4.320 -0.001 0.000 0.216 139 A C 2.421 179.840 177.584 -0.275 0.000 1.181 139 A CA 1.016 52.939 52.037 -0.189 0.000 0.620 139 A CB -0.848 18.065 19.000 -0.146 0.000 0.819 139 A HN 0.513 nan 8.150 nan 0.000 0.442 140 L N -1.621 119.394 121.223 -0.347 0.000 2.005 140 L HA -0.158 4.181 4.340 -0.001 0.000 0.207 140 L C 2.555 178.826 176.870 -0.997 0.000 1.072 140 L CA 1.662 56.134 54.840 -0.613 0.000 0.744 140 L CB -0.518 41.179 42.059 -0.604 0.000 0.895 140 L HN 0.507 nan 8.230 nan 0.000 0.433 141 F N -0.229 119.375 119.950 -0.575 0.000 2.087 141 F HA -0.364 4.162 4.527 -0.002 0.000 0.299 141 F C 2.848 178.477 175.800 -0.286 0.000 1.100 141 F CA 1.404 59.181 58.000 -0.371 0.000 1.226 141 F CB -0.333 38.619 39.000 -0.080 0.000 0.983 141 F HN 0.092 nan 8.300 nan 0.000 0.479 142 R N 0.902 121.360 120.500 -0.069 0.000 2.073 142 R HA -0.180 4.160 4.340 -0.001 0.000 0.234 142 R C 2.016 178.250 176.300 -0.110 0.000 1.134 142 R CA 1.324 57.377 56.100 -0.079 0.000 0.952 142 R CB -1.153 29.071 30.300 -0.128 0.000 0.850 142 R HN 0.263 nan 8.270 nan 0.000 0.433 143 L N 0.104 121.195 121.223 -0.219 0.000 2.051 143 L HA -0.185 4.154 4.340 -0.001 0.000 0.214 143 L C 1.858 178.738 176.870 0.018 0.000 1.076 143 L CA 1.836 56.594 54.840 -0.136 0.000 0.758 143 L CB -0.814 41.144 42.059 -0.170 0.000 0.890 143 L HN 0.171 nan 8.230 nan 0.000 0.433 144 F N 0.370 120.350 119.950 0.051 0.000 2.120 144 F HA -0.219 4.307 4.527 -0.001 0.000 0.300 144 F C 2.492 178.318 175.800 0.043 0.000 1.095 144 F CA 1.583 59.615 58.000 0.055 0.000 1.249 144 F CB -1.271 37.779 39.000 0.083 0.000 0.995 144 F HN 0.269 nan 8.300 nan 0.000 0.480 145 E N 0.228 120.553 120.200 0.209 0.000 2.051 145 E HA -0.190 4.160 4.350 -0.001 0.000 0.192 145 E C 2.361 179.009 176.600 0.080 0.000 0.991 145 E CA 1.222 57.692 56.400 0.117 0.000 0.799 145 E CB -0.502 29.239 29.700 0.069 0.000 0.748 145 E HN 0.350 nan 8.360 nan 0.000 0.449 146 L N 0.647 121.906 121.223 0.060 0.000 2.083 146 L HA -0.195 4.144 4.340 -0.001 0.000 0.209 146 L C 2.392 179.304 176.870 0.071 0.000 1.083 146 L CA 0.828 55.696 54.840 0.047 0.000 0.752 146 L CB -0.255 41.821 42.059 0.028 0.000 0.899 146 L HN 0.167 nan 8.230 nan 0.000 0.433 147 L N -0.934 120.350 121.223 0.102 0.000 2.109 147 L HA -0.171 4.169 4.340 -0.001 0.000 0.207 147 L C 2.107 179.027 176.870 0.084 0.000 1.086 147 L CA 0.805 55.708 54.840 0.104 0.000 0.760 147 L CB -0.541 41.603 42.059 0.142 0.000 0.910 147 L HN 0.197 nan 8.230 nan 0.000 0.437 148 D N 0.430 120.882 120.400 0.088 0.000 2.221 148 D HA -0.145 4.494 4.640 -0.001 0.000 0.204 148 D C 2.005 178.333 176.300 0.046 0.000 0.982 148 D CA 1.408 55.445 54.000 0.062 0.000 0.857 148 D CB 0.110 40.948 40.800 0.063 0.000 0.934 148 D HN 0.316 nan 8.370 nan 0.000 0.475 149 A N -0.806 122.042 122.820 0.047 0.000 2.251 149 A HA 0.443 4.762 4.320 -0.001 0.000 0.209 149 A C 1.657 179.260 177.584 0.032 0.000 1.187 149 A CA 1.017 53.074 52.037 0.034 0.000 0.823 149 A CB 0.126 19.144 19.000 0.030 0.000 0.846 149 A HN 0.239 nan 8.150 nan 0.000 0.486 150 G N -1.978 106.845 108.800 0.039 0.000 2.148 150 G HA2 0.175 4.134 3.960 -0.001 0.000 0.203 150 G HA3 0.175 4.134 3.960 -0.001 0.000 0.203 150 G C 0.406 175.330 174.900 0.040 0.000 0.993 150 G CA 0.054 45.176 45.100 0.036 0.000 0.661 150 G HN 1.501 nan 8.290 nan 0.000 0.518 151 A N 0.669 123.519 122.820 0.049 0.000 2.520 151 A HA 0.569 4.889 4.320 -0.001 0.000 0.235 151 A C -1.045 176.576 177.584 0.061 0.000 1.065 151 A CA -0.024 52.047 52.037 0.056 0.000 0.764 151 A CB -0.117 18.925 19.000 0.070 0.000 1.002 151 A HN 0.234 nan 8.150 nan 0.000 0.502 152 P HA 0.100 nan 4.420 nan 0.000 0.267 152 P C -0.563 176.780 177.300 0.073 0.000 1.200 152 P CA 0.190 63.325 63.100 0.057 0.000 0.772 152 P CB 0.371 32.101 31.700 0.050 0.000 0.855 153 K N 4.061 124.500 120.400 0.066 0.000 2.234 153 K HA 0.324 4.644 4.320 -0.001 0.000 0.282 153 K C -2.247 174.396 176.600 0.073 0.000 1.039 153 K CA -1.707 54.626 56.287 0.077 0.000 0.928 153 K CB 0.159 32.701 32.500 0.070 0.000 1.039 153 K HN 0.331 nan 8.250 nan 0.000 0.470 154 P HA -0.062 nan 4.420 nan 0.000 0.271 154 P C 0.082 177.418 177.300 0.059 0.000 1.233 154 P CA 0.080 63.221 63.100 0.069 0.000 0.789 154 P CB 0.581 32.332 31.700 0.085 0.000 0.951 155 A N 0.860 123.704 122.820 0.040 0.000 2.067 155 A HA 0.147 4.466 4.320 -0.001 0.000 0.217 155 A C 0.531 178.138 177.584 0.040 0.000 1.156 155 A CA 1.314 53.371 52.037 0.033 0.000 0.683 155 A CB -0.561 18.449 19.000 0.016 0.000 0.808 155 A HN 0.495 nan 8.150 nan 0.000 0.455 156 L N -1.552 119.700 121.223 0.048 0.000 2.643 156 L HA 0.547 4.886 4.340 -0.001 0.000 0.256 156 L C -1.890 175.029 176.870 0.081 0.000 0.931 156 L CA -0.295 54.581 54.840 0.061 0.000 0.895 156 L CB 1.564 43.642 42.059 0.031 0.000 1.430 156 L HN 0.125 nan 8.230 nan 0.000 0.419 157 I N 5.456 126.101 120.570 0.125 0.000 2.382 157 I HA 0.447 4.617 4.170 -0.001 0.000 0.286 157 I C -0.564 175.640 176.117 0.145 0.000 1.002 157 I CA -0.381 61.002 61.300 0.139 0.000 1.135 157 I CB 1.674 39.783 38.000 0.181 0.000 1.288 157 I HN 0.448 nan 8.210 nan 0.000 0.448 158 I N 5.971 126.602 120.570 0.102 0.000 2.287 158 I HA 0.285 4.454 4.170 -0.001 0.000 0.290 158 I C 0.716 176.887 176.117 0.090 0.000 1.069 158 I CA -0.065 61.291 61.300 0.094 0.000 1.237 158 I CB 0.914 38.948 38.000 0.057 0.000 1.418 158 I HN 0.671 nan 8.210 nan 0.000 0.481 159 G N 6.917 115.781 108.800 0.106 0.000 2.800 159 G HA2 0.552 4.511 3.960 -0.001 0.000 0.340 159 G HA3 0.552 4.511 3.960 -0.001 0.000 0.340 159 G C -0.025 174.906 174.900 0.050 0.000 1.089 159 G CA -0.373 44.767 45.100 0.067 0.000 1.144 159 G HN 0.589 nan 8.290 nan 0.000 0.461 160 M N 3.522 123.141 119.600 0.033 0.000 3.075 160 M HA 0.209 4.688 4.480 -0.001 0.000 0.340 160 M C -2.540 173.761 176.300 0.001 0.000 1.329 160 M CA -1.402 53.911 55.300 0.022 0.000 0.778 160 M CB 2.032 34.652 32.600 0.033 0.000 1.389 160 M HN 0.243 nan 8.290 nan 0.000 0.499 161 P HA 0.148 nan 4.420 nan 0.000 0.275 161 P C -0.491 176.786 177.300 -0.039 0.000 1.228 161 P CA -0.070 63.014 63.100 -0.027 0.000 0.786 161 P CB 1.955 33.624 31.700 -0.053 0.000 0.927 162 V N 1.847 121.740 119.914 -0.034 0.000 2.732 162 V HA 0.830 4.949 4.120 -0.001 0.000 0.310 162 V C 0.372 176.420 176.094 -0.078 0.000 1.053 162 V CA 0.820 63.083 62.300 -0.062 0.000 0.957 162 V CB 0.818 32.618 31.823 -0.037 0.000 1.018 162 V HN 1.067 nan 8.190 nan 0.000 0.452 163 G N 4.278 112.963 108.800 -0.192 0.000 2.318 163 G HA2 -0.096 3.863 3.960 -0.001 0.000 0.367 163 G HA3 -0.096 3.863 3.960 -0.001 0.000 0.367 163 G C -0.567 174.091 174.900 -0.403 0.000 1.260 163 G CA 0.114 45.069 45.100 -0.242 0.000 1.055 163 G HN 0.760 nan 8.290 nan 0.000 0.484 164 F N -0.376 119.589 119.950 0.026 0.000 2.728 164 F HA 0.471 4.998 4.527 0.000 0.000 0.314 164 F C 0.873 176.695 175.800 0.037 0.000 1.094 164 F CA 0.011 58.027 58.000 0.028 0.000 1.217 164 F CB 1.546 40.559 39.000 0.022 0.000 1.056 164 F HN 0.298 nan 8.300 nan 0.000 0.577 165 V N 0.298 120.321 119.914 0.183 0.000 2.385 165 V HA 0.599 4.718 4.120 -0.001 0.000 0.277 165 V C 0.637 176.811 176.094 0.134 0.000 1.012 165 V CA -0.250 62.136 62.300 0.145 0.000 0.832 165 V CB 0.603 32.504 31.823 0.131 0.000 1.028 165 V HN 0.418 nan 8.190 nan 0.000 0.436 166 G N 3.938 112.829 108.800 0.151 0.000 2.225 166 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.254 166 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.254 166 G C 1.019 175.981 174.900 0.105 0.000 0.988 166 G CA 0.626 45.870 45.100 0.239 0.000 0.625 166 G HN 1.182 nan 8.290 nan 0.000 0.527 167 A N 0.781 123.618 122.820 0.028 0.000 1.841 167 A HA 0.438 4.757 4.320 -0.001 0.000 0.214 167 A C 2.885 180.438 177.584 -0.051 0.000 1.195 167 A CA 3.148 55.157 52.037 -0.046 0.000 0.611 167 A CB -1.110 17.850 19.000 -0.067 0.000 0.835 167 A HN 1.786 nan 8.150 nan 0.000 0.443 168 A N -0.397 122.405 122.820 -0.030 0.000 1.908 168 A HA -0.166 4.153 4.320 -0.001 0.000 0.218 168 A C 1.886 179.476 177.584 0.010 0.000 1.181 168 A CA 2.094 54.119 52.037 -0.020 0.000 0.627 168 A CB -0.533 18.457 19.000 -0.017 0.000 0.818 168 A HN 0.543 nan 8.150 nan 0.000 0.445 169 E N 0.265 120.502 120.200 0.062 0.000 2.072 169 E HA -0.121 4.229 4.350 -0.001 0.000 0.191 169 E C 2.424 179.103 176.600 0.130 0.000 0.985 169 E CA 1.523 58.007 56.400 0.140 0.000 0.801 169 E CB -0.266 29.595 29.700 0.269 0.000 0.750 169 E HN 0.790 nan 8.360 nan 0.000 0.452 170 S N 0.498 116.156 115.700 -0.070 0.000 2.383 170 S HA -0.124 4.346 4.470 -0.001 0.000 0.227 170 S C 1.784 176.342 174.600 -0.070 0.000 1.026 170 S CA 0.888 58.837 58.200 -0.418 0.000 0.981 170 S CB -0.095 62.470 63.200 -1.058 0.000 0.818 170 S HN 0.078 nan 8.310 nan 0.000 0.472 171 K N 0.932 121.296 120.400 -0.060 0.000 2.062 171 K HA 0.001 4.320 4.320 -0.001 0.000 0.205 171 K C 1.710 178.293 176.600 -0.029 0.000 1.051 171 K CA 1.290 57.564 56.287 -0.021 0.000 0.941 171 K CB -0.224 32.265 32.500 -0.019 0.000 0.719 171 K HN 0.287 nan 8.250 nan 0.000 0.440 172 D N 0.954 121.343 120.400 -0.020 0.000 2.178 172 D HA -0.161 4.479 4.640 -0.001 0.000 0.201 172 D C 2.219 178.469 176.300 -0.084 0.000 0.980 172 D CA 1.601 55.577 54.000 -0.040 0.000 0.842 172 D CB -0.027 40.767 40.800 -0.010 0.000 0.948 172 D HN 0.432 nan 8.370 nan 0.000 0.472 173 E N 0.702 120.869 120.200 -0.054 0.000 2.107 173 E HA -0.086 4.264 4.350 -0.001 0.000 0.191 173 E C 1.960 178.339 176.600 -0.367 0.000 0.982 173 E CA 0.694 56.993 56.400 -0.168 0.000 0.809 173 E CB -0.801 28.863 29.700 -0.060 0.000 0.756 173 E HN 0.189 nan 8.360 nan 0.000 0.459 174 L N 0.592 121.692 121.223 -0.205 0.000 2.017 174 L HA 0.155 4.494 4.340 -0.001 0.000 0.208 174 L C 2.754 179.292 176.870 -0.552 0.000 1.073 174 L CA 2.412 57.122 54.840 -0.217 0.000 0.745 174 L CB -0.834 41.246 42.059 0.034 0.000 0.894 174 L HN 0.312 nan 8.230 nan 0.000 0.432 175 A N -0.529 121.936 122.820 -0.591 0.000 1.902 175 A HA -0.053 4.266 4.320 -0.001 0.000 0.217 175 A C 2.416 179.758 177.584 -0.404 0.000 1.181 175 A CA 1.775 53.343 52.037 -0.781 0.000 0.623 175 A CB -1.111 17.695 19.000 -0.324 0.000 0.818 175 A HN 0.580 nan 8.150 nan 0.000 0.443 176 A N -1.117 121.541 122.820 -0.271 0.000 1.929 176 A HA 0.027 4.346 4.320 -0.001 0.000 0.216 176 A C 1.060 178.540 177.584 -0.173 0.000 1.176 176 A CA 1.500 53.434 52.037 -0.172 0.000 0.628 176 A CB -0.155 18.762 19.000 -0.138 0.000 0.816 176 A HN 0.489 nan 8.150 nan 0.000 0.444 177 N N -0.937 117.612 118.700 -0.253 0.000 2.701 177 N HA 0.101 4.840 4.740 -0.001 0.000 0.258 177 N C -0.083 175.273 175.510 -0.257 0.000 1.262 177 N CA 0.481 53.401 53.050 -0.216 0.000 0.780 177 N CB 0.979 39.338 38.487 -0.213 0.000 1.380 177 N HN 0.066 nan 8.380 nan 0.000 0.548 178 S N 1.806 117.422 115.700 -0.140 0.000 2.634 178 S HA 0.165 4.635 4.470 -0.001 0.000 0.221 178 S C 0.596 175.228 174.600 0.052 0.000 0.952 178 S CA -0.185 57.992 58.200 -0.038 0.000 0.930 178 S CB -0.016 63.227 63.200 0.072 0.000 0.780 178 S HN 0.518 nan 8.310 nan 0.000 0.498 179 R N 0.461 120.969 120.500 0.013 0.000 3.641 179 R HA -0.153 4.186 4.340 -0.001 0.000 0.286 179 R C 1.140 177.479 176.300 0.066 0.000 1.153 179 R CA 0.866 56.992 56.100 0.043 0.000 0.775 179 R CB -2.307 28.040 30.300 0.077 0.000 1.215 179 R HN 1.231 nan 8.270 nan 0.000 0.474 180 G N -2.576 106.266 108.800 0.070 0.000 2.157 180 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.248 180 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.248 180 G C 0.104 175.059 174.900 0.091 0.000 0.979 180 G CA -0.072 45.072 45.100 0.072 0.000 0.650 180 G HN 0.378 nan 8.290 nan 0.000 0.529 181 V N 1.617 121.603 119.914 0.121 0.000 2.427 181 V HA 0.491 4.610 4.120 -0.001 0.000 0.286 181 V C -1.590 174.616 176.094 0.186 0.000 1.034 181 V CA -1.833 60.549 62.300 0.137 0.000 0.893 181 V CB 1.614 33.526 31.823 0.148 0.000 0.982 181 V HN 0.076 nan 8.190 nan 0.000 0.452 182 P HA 0.143 nan 4.420 nan 0.000 0.265 182 P C -1.289 176.115 177.300 0.174 0.000 1.187 182 P CA 0.405 63.565 63.100 0.100 0.000 0.766 182 P CB 0.052 31.775 31.700 0.039 0.000 0.820 183 Y N 0.219 120.573 120.300 0.090 0.000 2.562 183 Y HA 0.777 5.326 4.550 -0.001 0.000 0.345 183 Y C -1.685 174.293 175.900 0.129 0.000 1.045 183 Y CA -1.468 56.692 58.100 0.100 0.000 1.028 183 Y CB 1.060 39.579 38.460 0.099 0.000 1.297 183 Y HN 0.076 nan 8.280 nan 0.000 0.463 184 V N 4.824 124.883 119.914 0.241 0.000 2.686 184 V HA 0.614 4.734 4.120 -0.001 0.000 0.306 184 V C -0.263 176.000 176.094 0.281 0.000 1.065 184 V CA -0.718 61.721 62.300 0.231 0.000 0.894 184 V CB 1.542 33.435 31.823 0.117 0.000 1.004 184 V HN 0.932 nan 8.190 nan 0.000 0.424 185 I N 1.607 122.354 120.570 0.295 0.000 3.108 185 I HA 0.876 5.045 4.170 -0.001 0.000 0.312 185 I C -1.220 174.980 176.117 0.140 0.000 1.095 185 I CA -1.167 60.246 61.300 0.189 0.000 1.000 185 I CB 2.573 40.670 38.000 0.162 0.000 1.229 185 I HN 0.257 nan 8.210 nan 0.000 0.454 186 V N 3.227 123.193 119.914 0.086 0.000 2.378 186 V HA 0.463 4.583 4.120 -0.001 0.000 0.288 186 V C 0.250 176.364 176.094 0.033 0.000 1.016 186 V CA -0.549 61.787 62.300 0.060 0.000 0.840 186 V CB 1.214 33.062 31.823 0.040 0.000 0.994 186 V HN 0.674 nan 8.190 nan 0.000 0.431 187 R N 2.860 123.378 120.500 0.029 0.000 2.643 187 R HA 0.538 4.877 4.340 -0.001 0.000 0.270 187 R C 0.978 177.272 176.300 -0.011 0.000 1.061 187 R CA 0.935 57.040 56.100 0.008 0.000 1.107 187 R CB 0.679 30.983 30.300 0.007 0.000 0.999 187 R HN 1.114 nan 8.270 nan 0.000 0.460 188 G N 1.312 110.098 108.800 -0.024 0.000 2.508 188 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.220 188 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.220 188 G C 0.212 175.063 174.900 -0.083 0.000 1.287 188 G CA -0.104 44.969 45.100 -0.046 0.000 0.916 188 G HN 0.638 nan 8.290 nan 0.000 0.574 189 R N 0.240 120.661 120.500 -0.131 0.000 2.280 189 R HA 0.182 4.521 4.340 -0.001 0.000 0.195 189 R C 1.519 177.700 176.300 -0.199 0.000 0.935 189 R CA 0.198 56.154 56.100 -0.240 0.000 1.033 189 R CB 0.119 30.162 30.300 -0.428 0.000 0.964 189 R HN 0.421 nan 8.270 nan 0.000 0.489 190 R N 0.066 120.496 120.500 -0.117 0.000 2.615 190 R HA 0.384 4.723 4.340 -0.001 0.000 0.270 190 R C 0.365 176.636 176.300 -0.049 0.000 1.081 190 R CA 0.470 56.525 56.100 -0.074 0.000 1.154 190 R CB 1.087 31.362 30.300 -0.042 0.000 1.063 190 R HN 0.222 nan 8.270 nan 0.000 0.519 191 G N -0.970 107.812 108.800 -0.030 0.000 2.439 191 G HA2 0.374 4.334 3.960 -0.001 0.000 0.186 191 G HA3 0.374 4.334 3.960 -0.001 0.000 0.186 191 G C -0.544 174.353 174.900 -0.005 0.000 1.260 191 G CA -0.144 44.949 45.100 -0.012 0.000 1.020 191 G HN 1.005 nan 8.290 nan 0.000 0.470 192 G N -1.907 106.893 108.800 0.001 0.000 2.434 192 G HA2 0.372 4.332 3.960 -0.001 0.000 0.671 192 G HA3 0.372 4.332 3.960 -0.001 0.000 0.671 192 G C 0.916 175.824 174.900 0.013 0.000 1.280 192 G CA 0.559 45.663 45.100 0.007 0.000 0.975 192 G HN 1.734 nan 8.290 nan 0.000 0.510 193 S N -0.061 115.646 115.700 0.012 0.000 2.368 193 S HA 0.044 4.513 4.470 -0.001 0.000 0.225 193 S C 2.842 177.448 174.600 0.011 0.000 1.030 193 S CA 2.457 60.662 58.200 0.009 0.000 0.999 193 S CB -0.499 62.701 63.200 0.000 0.000 0.844 193 S HN 1.696 nan 8.310 nan 0.000 0.459 194 A N 1.573 124.400 122.820 0.012 0.000 1.898 194 A HA 0.008 4.327 4.320 -0.001 0.000 0.216 194 A C 2.164 179.766 177.584 0.030 0.000 1.181 194 A CA 1.323 53.372 52.037 0.020 0.000 0.620 194 A CB -0.589 18.420 19.000 0.014 0.000 0.819 194 A HN 0.444 nan 8.150 nan 0.000 0.442 195 M N -0.876 118.739 119.600 0.025 0.000 2.175 195 M HA -0.112 4.368 4.480 -0.001 0.000 0.264 195 M C 2.134 178.455 176.300 0.035 0.000 1.063 195 M CA 1.792 57.112 55.300 0.033 0.000 1.119 195 M CB -0.486 32.130 32.600 0.026 0.000 1.377 195 M HN 0.436 nan 8.290 nan 0.000 0.415 196 T N 0.539 115.110 114.554 0.028 0.000 2.812 196 T HA -0.004 4.345 4.350 -0.001 0.000 0.264 196 T C 1.857 176.571 174.700 0.023 0.000 1.042 196 T CA 1.371 63.488 62.100 0.027 0.000 1.140 196 T CB -0.182 68.702 68.868 0.026 0.000 0.870 196 T HN 0.467 nan 8.240 nan 0.000 0.445 197 A N 1.413 124.245 122.820 0.021 0.000 1.930 197 A HA 0.231 4.550 4.320 -0.001 0.000 0.217 197 A C 2.613 180.214 177.584 0.029 0.000 1.175 197 A CA 1.662 53.710 52.037 0.017 0.000 0.627 197 A CB -1.004 18.005 19.000 0.015 0.000 0.815 197 A HN 0.482 nan 8.150 nan 0.000 0.443 198 A N 0.054 122.901 122.820 0.045 0.000 1.902 198 A HA 0.126 4.445 4.320 -0.001 0.000 0.217 198 A C 2.511 180.120 177.584 0.042 0.000 1.181 198 A CA 2.154 54.229 52.037 0.063 0.000 0.623 198 A CB -1.048 18.004 19.000 0.087 0.000 0.818 198 A HN 1.052 nan 8.150 nan 0.000 0.443 199 A N -0.577 122.262 122.820 0.031 0.000 1.908 199 A HA -0.029 4.290 4.320 -0.001 0.000 0.218 199 A C 2.243 179.828 177.584 0.003 0.000 1.181 199 A CA 1.904 53.951 52.037 0.016 0.000 0.627 199 A CB -0.975 18.037 19.000 0.021 0.000 0.818 199 A HN 0.419 nan 8.150 nan 0.000 0.445 200 V N 0.937 120.853 119.914 0.004 0.000 2.343 200 V HA -0.247 3.872 4.120 -0.001 0.000 0.247 200 V C 2.257 178.345 176.094 -0.010 0.000 1.051 200 V CA 2.086 64.381 62.300 -0.008 0.000 1.036 200 V CB -0.987 30.828 31.823 -0.013 0.000 0.654 200 V HN 0.543 nan 8.190 nan 0.000 0.451 201 N N 0.583 119.284 118.700 0.002 0.000 2.223 201 N HA -0.112 4.627 4.740 -0.001 0.000 0.185 201 N C 1.825 177.329 175.510 -0.009 0.000 1.016 201 N CA 1.604 54.656 53.050 0.004 0.000 0.863 201 N CB -0.412 38.093 38.487 0.028 0.000 0.983 201 N HN 0.513 nan 8.380 nan 0.000 0.429 202 A N 0.556 123.368 122.820 -0.013 0.000 1.968 202 A HA 0.035 4.354 4.320 -0.001 0.000 0.217 202 A C 2.132 179.688 177.584 -0.047 0.000 1.169 202 A CA 0.721 52.736 52.037 -0.037 0.000 0.638 202 A CB -0.371 18.608 19.000 -0.035 0.000 0.812 202 A HN 0.219 nan 8.150 nan 0.000 0.446 203 L N -1.276 119.924 121.223 -0.039 0.000 2.558 203 L HA 0.092 4.432 4.340 -0.001 0.000 0.225 203 L C 2.583 179.430 176.870 -0.038 0.000 1.128 203 L CA 0.537 55.351 54.840 -0.043 0.000 0.868 203 L CB -0.150 41.886 42.059 -0.039 0.000 1.006 203 L HN 0.426 nan 8.230 nan 0.000 0.454 204 A N -1.157 121.643 122.820 -0.034 0.000 1.984 204 A HA 0.071 4.391 4.320 -0.001 0.000 0.214 204 A C 1.204 178.768 177.584 -0.034 0.000 1.173 204 A CA 0.651 52.669 52.037 -0.031 0.000 0.673 204 A CB 0.174 19.158 19.000 -0.026 0.000 0.830 204 A HN 0.279 nan 8.150 nan 0.000 0.453 205 S N -1.645 114.031 115.700 -0.039 0.000 2.569 205 S HA 0.386 4.856 4.470 -0.001 0.000 0.280 205 S C 0.084 174.652 174.600 -0.054 0.000 1.111 205 S CA -0.445 57.729 58.200 -0.043 0.000 0.887 205 S CB 1.440 64.616 63.200 -0.040 0.000 1.095 205 S HN 0.312 nan 8.310 nan 0.000 0.476 206 E N 0.984 121.152 120.200 -0.053 0.000 2.347 206 E HA 0.073 4.422 4.350 -0.001 0.000 0.196 206 E C 0.557 177.113 176.600 -0.073 0.000 1.008 206 E CA 0.449 56.813 56.400 -0.060 0.000 0.852 206 E CB 0.059 29.729 29.700 -0.050 0.000 0.783 206 E HN 0.564 nan 8.360 nan 0.000 0.505 207 R N 0.000 120.459 120.500 -0.069 0.000 2.786 207 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 207 R CA 0.000 56.051 56.100 -0.081 0.000 0.921 207 R CB 0.000 30.221 30.300 -0.131 0.000 0.687 207 R HN 0.000 nan 8.270 nan 0.000 0.535