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 3myw_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcAAN SVPYQVSLNX XSGSHFcGGS LINSQWVVSA AHcYKSRIQV DATA SEQUENCE RLXGEHNIDV LEGNEQFIFA AKKITHPNFN GNTLDNDIML IKLSSPATLN DATA SEQUENCE SRVATVSLPR XScAAXAGTE cLISGWGNTK SSGSSYPSLL QcLKAPVLSD DATA SEQUENCE SScKSAYPGQ ITGNMIcVGL EGGDScQGDS GGPVVcNGQX XXXLQGIVSW DATA SEQUENCE GYXGcQKNKP GVYTKVcNYV NWIQQTIAAN 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.110 176.117 -0.012 0.000 1.063 16 I CA 0.000 61.294 61.300 -0.010 0.000 1.566 16 I CB 0.000 37.970 38.000 -0.050 0.000 1.214 17 V N 4.450 124.372 119.914 0.012 0.000 2.406 17 V HA 0.558 4.678 4.120 -0.000 0.000 0.272 17 V C 1.164 177.268 176.094 0.018 0.000 1.043 17 V CA 0.603 62.907 62.300 0.006 0.000 0.915 17 V CB 0.996 32.830 31.823 0.018 0.000 0.988 17 V HN 1.135 nan 8.190 nan 0.000 0.466 18 G N 3.735 112.537 108.800 0.004 0.000 2.246 18 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.273 18 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.273 18 G C 0.370 175.284 174.900 0.024 0.000 1.055 18 G CA 0.141 45.245 45.100 0.007 0.000 0.851 18 G HN 1.300 nan 8.290 nan 0.000 0.500 19 G N -1.003 107.806 108.800 0.015 0.000 2.938 19 G HA2 0.894 4.854 3.960 -0.000 0.000 0.258 19 G HA3 0.894 4.854 3.960 -0.000 0.000 0.258 19 G C -0.299 174.636 174.900 0.059 0.000 1.356 19 G CA -0.588 44.523 45.100 0.018 0.000 1.052 19 G HN 1.092 nan 8.290 nan 0.000 0.550 20 Y N -2.307 117.979 120.300 -0.023 0.000 2.528 20 Y HA 0.696 5.246 4.550 -0.000 0.000 0.335 20 Y C 0.301 176.176 175.900 -0.041 0.000 1.093 20 Y CA -1.291 56.792 58.100 -0.029 0.000 1.134 20 Y CB 0.675 39.118 38.460 -0.027 0.000 1.253 20 Y HN 0.374 nan 8.280 nan 0.000 0.478 21 T N 1.271 115.888 114.554 0.105 0.000 2.867 21 T HA -0.016 4.334 4.350 -0.000 0.000 0.297 21 T C 0.807 175.546 174.700 0.065 0.000 0.989 21 T CA -0.272 61.842 62.100 0.023 0.000 1.159 21 T CB 0.361 69.257 68.868 0.046 0.000 0.928 21 T HN 0.937 nan 8.240 nan 0.000 0.538 22 c N 2.814 121.360 118.600 -0.089 0.000 2.419 22 c HA 0.329 4.899 4.570 -0.000 0.000 0.281 22 c C 1.610 175.711 174.090 0.019 0.000 1.336 22 c CA 0.475 56.755 56.329 -0.082 0.000 1.770 22 c CB -1.886 40.510 42.510 -0.189 0.000 1.929 22 c HN 1.227 nan 8.230 nan 0.000 0.509 23 A N -0.713 122.093 122.820 -0.023 0.000 2.435 23 A HA 0.309 4.628 4.320 -0.000 0.000 0.686 23 A C 0.128 177.615 177.584 -0.162 0.000 0.138 23 A CA -0.247 51.755 52.037 -0.059 0.000 0.024 23 A CB -1.380 17.617 19.000 -0.005 0.000 3.974 23 A HN 1.885 nan 8.150 nan 0.000 0.548 24 A N 2.669 125.353 122.820 -0.226 0.000 2.565 24 A HA 0.435 4.755 4.320 -0.000 0.000 0.237 24 A C 1.218 178.665 177.584 -0.228 0.000 1.053 24 A CA 0.905 52.702 52.037 -0.400 0.000 0.755 24 A CB -0.349 18.508 19.000 -0.239 0.000 0.980 24 A HN 2.268 nan 8.150 nan 0.000 0.506 25 N N 0.710 119.289 118.700 -0.202 0.000 2.708 25 N HA -0.186 4.554 4.740 -0.000 0.000 0.249 25 N C 0.932 176.442 175.510 0.000 0.000 1.097 25 N CA 1.354 54.435 53.050 0.053 0.000 0.710 25 N CB -1.293 37.234 38.487 0.067 0.000 1.032 25 N HN 0.786 nan 8.380 nan 0.000 0.551 26 S N -1.037 114.635 115.700 -0.046 0.000 2.441 26 S HA 0.138 4.608 4.470 -0.000 0.000 0.224 26 S C 0.763 175.311 174.600 -0.087 0.000 1.043 26 S CA 0.617 58.794 58.200 -0.039 0.000 0.948 26 S CB 0.539 63.718 63.200 -0.035 0.000 0.810 26 S HN 0.122 nan 8.310 nan 0.000 0.504 27 V N 4.120 123.931 119.914 -0.171 0.000 2.326 27 V HA 0.364 4.484 4.120 -0.000 0.000 0.254 27 V C -1.826 173.947 176.094 -0.536 0.000 1.022 27 V CA -1.130 60.904 62.300 -0.443 0.000 1.074 27 V CB 0.928 32.513 31.823 -0.397 0.000 1.305 27 V HN 0.373 nan 8.190 nan 0.000 0.506 28 P HA -0.119 nan 4.420 nan 0.000 0.226 28 P C 1.008 178.233 177.300 -0.125 0.000 1.153 28 P CA 1.079 64.093 63.100 -0.144 0.000 0.777 28 P CB 0.092 31.789 31.700 -0.004 0.000 0.794 29 Y N -1.374 118.959 120.300 0.055 0.000 2.511 29 Y HA 0.353 4.903 4.550 -0.000 0.000 0.279 29 Y C 1.239 177.177 175.900 0.063 0.000 1.157 29 Y CA -1.093 57.040 58.100 0.054 0.000 1.300 29 Y CB -1.441 37.045 38.460 0.043 0.000 1.052 29 Y HN -0.148 nan 8.280 nan 0.000 0.529 30 Q N 1.974 121.670 119.800 -0.174 0.000 2.300 30 Q HA 0.371 4.711 4.340 -0.000 0.000 0.280 30 Q C -1.125 174.963 176.000 0.147 0.000 1.033 30 Q CA 0.044 55.848 55.803 0.001 0.000 0.903 30 Q CB 0.913 29.553 28.738 -0.163 0.000 1.195 30 Q HN 0.252 nan 8.270 nan 0.000 0.386 31 V N 3.195 123.234 119.914 0.208 0.000 2.914 31 V HA 0.608 4.728 4.120 -0.000 0.000 0.314 31 V C -0.881 175.374 176.094 0.269 0.000 1.084 31 V CA -0.637 61.779 62.300 0.193 0.000 0.963 31 V CB 2.368 34.261 31.823 0.117 0.000 1.025 31 V HN 0.838 nan 8.190 nan 0.000 0.432 32 S N 4.456 120.244 115.700 0.145 0.000 2.478 32 S HA 0.679 5.149 4.470 -0.000 0.000 0.312 32 S C -0.963 173.508 174.600 -0.215 0.000 1.094 32 S CA -0.622 57.611 58.200 0.055 0.000 1.081 32 S CB 0.638 63.738 63.200 -0.166 0.000 1.007 32 S HN 0.536 nan 8.310 nan 0.000 0.475 33 L N 5.179 126.109 121.223 -0.488 0.000 2.276 33 L HA 0.529 4.869 4.340 -0.000 0.000 0.286 33 L C 0.661 177.051 176.870 -0.801 0.000 1.061 33 L CA -0.696 53.750 54.840 -0.656 0.000 0.807 33 L CB 0.829 42.350 42.059 -0.898 0.000 1.177 33 L HN 0.656 nan 8.230 nan 0.000 0.429 38 G N 1.378 110.168 108.800 -0.017 0.000 2.792 38 G HA2 -0.015 3.944 3.960 -0.000 0.000 0.201 38 G HA3 -0.015 3.944 3.960 -0.000 0.000 0.201 38 G C 0.073 174.955 174.900 -0.030 0.000 1.322 38 G CA 0.427 45.509 45.100 -0.029 0.000 0.910 38 G HN 2.086 nan 8.290 nan 0.000 0.535 39 S N -0.950 114.753 115.700 0.004 0.000 2.625 39 S HA 0.581 5.051 4.470 -0.000 0.000 0.271 39 S C -0.715 173.915 174.600 0.049 0.000 1.161 39 S CA 0.038 58.237 58.200 -0.002 0.000 0.820 39 S CB 1.846 65.043 63.200 -0.005 0.000 1.137 39 S HN 1.345 nan 8.310 nan 0.000 0.470 40 H N 0.848 119.855 119.070 -0.105 0.000 3.157 40 H HA 0.231 4.787 4.556 -0.000 0.000 0.299 40 H C 0.413 175.739 175.328 -0.004 0.000 0.961 40 H CA 0.917 56.875 56.048 -0.151 0.000 1.428 40 H CB 0.037 29.681 29.762 -0.197 0.000 1.459 40 H HN 0.626 nan 8.280 nan 0.000 0.566 41 F N 1.080 120.777 119.950 -0.421 0.000 2.747 41 F HA 0.401 4.928 4.527 -0.000 0.000 0.305 41 F C -0.058 175.575 175.800 -0.278 0.000 1.065 41 F CA -0.614 57.247 58.000 -0.231 0.000 1.230 41 F CB 0.020 38.936 39.000 -0.141 0.000 1.027 41 F HN 0.413 nan 8.300 nan 0.000 0.607 42 c N 0.156 118.147 118.600 -1.016 0.000 3.336 42 c HA 0.861 5.431 4.570 -0.000 0.000 0.339 42 c C 0.545 174.304 174.090 -0.552 0.000 1.468 42 c CA -0.438 55.575 56.329 -0.527 0.000 1.287 42 c CB 1.225 43.540 42.510 -0.326 0.000 1.682 42 c HN 0.675 nan 8.230 nan 0.000 0.451 43 G N -0.909 107.830 108.800 -0.102 0.000 3.140 43 G HA2 0.884 4.844 3.960 -0.000 0.000 0.271 43 G HA3 0.884 4.844 3.960 -0.000 0.000 0.271 43 G C -0.642 174.274 174.900 0.026 0.000 1.370 43 G CA 0.019 45.169 45.100 0.083 0.000 1.014 43 G HN 1.514 nan 8.290 nan 0.000 0.541 44 G N -1.705 107.150 108.800 0.092 0.000 2.495 44 G HA2 0.533 4.493 3.960 -0.000 0.000 0.294 44 G HA3 0.533 4.493 3.960 -0.000 0.000 0.294 44 G C -1.388 173.594 174.900 0.137 0.000 1.397 44 G CA -0.214 44.935 45.100 0.083 0.000 0.790 44 G HN 0.965 nan 8.290 nan 0.000 0.486 45 S N -0.716 115.068 115.700 0.140 0.000 2.500 45 S HA 0.571 5.040 4.470 -0.000 0.000 0.301 45 S C -0.690 174.009 174.600 0.165 0.000 1.092 45 S CA -0.509 57.806 58.200 0.192 0.000 1.030 45 S CB 1.779 65.069 63.200 0.150 0.000 1.031 45 S HN 0.750 nan 8.310 nan 0.000 0.483 46 L N 4.294 125.634 121.223 0.195 0.000 2.361 46 L HA 0.412 4.752 4.340 -0.000 0.000 0.278 46 L C 0.525 177.477 176.870 0.137 0.000 1.113 46 L CA 0.242 55.175 54.840 0.155 0.000 0.849 46 L CB 0.026 42.175 42.059 0.150 0.000 1.155 46 L HN 0.805 nan 8.230 nan 0.000 0.452 47 I N 1.816 122.459 120.570 0.123 0.000 4.035 47 I HA 0.324 4.494 4.170 -0.000 0.000 0.321 47 I C 0.400 176.570 176.117 0.089 0.000 1.289 47 I CA -0.131 61.222 61.300 0.088 0.000 1.236 47 I CB -0.354 37.688 38.000 0.070 0.000 1.076 47 I HN 0.723 nan 8.210 nan 0.000 0.418 48 N N 0.055 118.829 118.700 0.123 0.000 3.179 48 N HA 0.101 4.841 4.740 -0.000 0.000 0.250 48 N C 0.231 175.811 175.510 0.116 0.000 1.507 48 N CA 0.022 53.140 53.050 0.114 0.000 0.883 48 N CB 0.966 39.530 38.487 0.127 0.000 1.435 48 N HN -0.071 nan 8.380 nan 0.000 0.532 49 S N -1.093 114.662 115.700 0.092 0.000 2.447 49 S HA -0.169 4.301 4.470 -0.000 0.000 0.233 49 S C 1.272 175.897 174.600 0.042 0.000 1.006 49 S CA 1.052 59.289 58.200 0.063 0.000 0.957 49 S CB -0.313 62.914 63.200 0.046 0.000 0.773 49 S HN 0.661 nan 8.310 nan 0.000 0.507 50 Q N -1.166 118.670 119.800 0.059 0.000 2.246 50 Q HA 0.302 4.642 4.340 -0.000 0.000 0.222 50 Q C -1.214 174.667 176.000 -0.197 0.000 0.851 50 Q CA -0.273 55.484 55.803 -0.076 0.000 0.945 50 Q CB 0.641 29.314 28.738 -0.107 0.000 1.122 50 Q HN 0.641 nan 8.270 nan 0.000 0.508 51 W N 0.043 121.345 121.300 0.004 0.000 2.781 51 W HA 0.504 5.164 4.660 -0.000 0.000 0.333 51 W C -1.020 175.507 176.519 0.012 0.000 1.047 51 W CA -0.651 56.693 57.345 -0.001 0.000 1.236 51 W CB 1.489 30.936 29.460 -0.022 0.000 1.394 51 W HN -0.332 nan 8.180 nan 0.000 0.466 52 V N 4.281 124.332 119.914 0.228 0.000 2.483 52 V HA 0.492 4.612 4.120 -0.000 0.000 0.295 52 V C -0.547 175.653 176.094 0.176 0.000 1.035 52 V CA -1.122 61.275 62.300 0.161 0.000 0.896 52 V CB 1.614 33.492 31.823 0.092 0.000 0.986 52 V HN 0.311 nan 8.190 nan 0.000 0.447 53 V N 4.363 124.360 119.914 0.138 0.000 2.435 53 V HA 0.805 4.925 4.120 -0.000 0.000 0.290 53 V C 0.036 176.183 176.094 0.087 0.000 1.030 53 V CA 0.590 62.964 62.300 0.123 0.000 0.881 53 V CB 1.720 33.607 31.823 0.107 0.000 0.983 53 V HN 1.037 nan 8.190 nan 0.000 0.445 54 S N 4.631 120.369 115.700 0.065 0.000 3.132 54 S HA 0.916 5.386 4.470 -0.000 0.000 0.322 54 S C -0.465 174.114 174.600 -0.036 0.000 1.124 54 S CA -0.021 58.187 58.200 0.015 0.000 0.906 54 S CB 1.622 64.820 63.200 -0.003 0.000 1.349 54 S HN 1.496 nan 8.310 nan 0.000 0.686 55 A N 0.336 123.082 122.820 -0.122 0.000 2.330 55 A HA 0.786 5.106 4.320 -0.000 0.000 0.327 55 A C 0.926 178.310 177.584 -0.332 0.000 1.155 55 A CA 0.044 51.937 52.037 -0.240 0.000 0.803 55 A CB 0.875 19.650 19.000 -0.375 0.000 1.208 55 A HN 1.265 nan 8.150 nan 0.000 0.477 56 A N 1.210 123.763 122.820 -0.446 0.000 1.978 56 A HA -0.174 4.146 4.320 -0.000 0.000 0.220 56 A C 1.610 178.809 177.584 -0.641 0.000 1.170 56 A CA 1.811 53.448 52.037 -0.667 0.000 0.636 56 A CB -1.023 17.202 19.000 -1.291 0.000 0.810 56 A HN 1.075 nan 8.150 nan 0.000 0.448 57 H N -2.802 116.002 119.070 -0.443 0.000 2.562 57 H HA 0.078 4.634 4.556 -0.000 0.000 0.272 57 H C 1.015 176.381 175.328 0.063 0.000 1.019 57 H CA 0.855 56.872 56.048 -0.053 0.000 1.160 57 H CB -0.557 29.293 29.762 0.147 0.000 1.334 57 H HN 0.393 nan 8.280 nan 0.000 0.611 58 c N 0.754 119.326 118.600 -0.047 0.000 2.791 58 c HA 0.094 4.664 4.570 -0.000 0.000 0.270 58 c C 0.731 174.936 174.090 0.191 0.000 1.257 58 c CA -0.651 55.770 56.329 0.152 0.000 1.699 58 c CB -1.984 40.598 42.510 0.119 0.000 1.904 58 c HN 0.592 nan 8.230 nan 0.000 0.603 59 Y N 3.549 123.857 120.300 0.014 0.000 2.717 59 Y HA 0.175 4.725 4.550 -0.000 0.000 0.330 59 Y C 0.421 176.301 175.900 -0.035 0.000 1.217 59 Y CA 1.092 59.196 58.100 0.007 0.000 1.506 59 Y CB 0.216 38.671 38.460 -0.008 0.000 1.268 59 Y HN 0.196 nan 8.280 nan 0.000 0.561 60 K N 4.203 124.214 120.400 -0.648 0.000 2.477 60 K HA 0.348 4.667 4.320 -0.000 0.000 0.255 60 K C -0.846 175.234 176.600 -0.867 0.000 0.952 60 K CA -0.853 55.061 56.287 -0.621 0.000 0.826 60 K CB 1.790 34.012 32.500 -0.462 0.000 1.331 60 K HN 0.682 nan 8.250 nan 0.000 0.437 61 S N 0.987 116.354 115.700 -0.556 0.000 2.580 61 S HA 0.428 4.898 4.470 -0.000 0.000 0.274 61 S C -0.333 174.131 174.600 -0.226 0.000 1.329 61 S CA -0.765 57.237 58.200 -0.329 0.000 1.036 61 S CB 0.391 63.510 63.200 -0.135 0.000 0.919 61 S HN 0.584 nan 8.310 nan 0.000 0.515 62 R N -0.009 120.402 120.500 -0.148 0.000 1.827 62 R HA -0.098 4.242 4.340 -0.000 0.000 0.385 62 R C -1.282 174.970 176.300 -0.081 0.000 1.215 62 R CA 0.502 56.543 56.100 -0.099 0.000 0.985 62 R CB -1.889 28.357 30.300 -0.090 0.000 2.989 62 R HN 0.760 nan 8.270 nan 0.000 0.489 63 I N 1.832 122.380 120.570 -0.037 0.000 2.686 63 I HA 0.253 4.423 4.170 -0.000 0.000 0.295 63 I C -0.235 175.874 176.117 -0.013 0.000 1.114 63 I CA -0.772 60.548 61.300 0.034 0.000 1.038 63 I CB 2.343 40.380 38.000 0.061 0.000 1.238 63 I HN 0.439 nan 8.210 nan 0.000 0.420 64 Q N 4.773 124.554 119.800 -0.032 0.000 2.322 64 Q HA 0.527 4.867 4.340 -0.000 0.000 0.265 64 Q C -1.635 174.297 176.000 -0.112 0.000 0.985 64 Q CA -0.667 55.091 55.803 -0.074 0.000 0.849 64 Q CB 2.247 30.920 28.738 -0.109 0.000 1.274 64 Q HN 0.502 nan 8.270 nan 0.000 0.449 65 V N 5.344 125.209 119.914 -0.082 0.000 2.461 65 V HA 0.377 4.497 4.120 -0.000 0.000 0.275 65 V C -0.127 175.920 176.094 -0.078 0.000 1.047 65 V CA -0.404 61.849 62.300 -0.079 0.000 0.955 65 V CB 0.995 32.799 31.823 -0.033 0.000 0.988 65 V HN 0.692 nan 8.190 nan 0.000 0.471 66 R N 5.876 126.301 120.500 -0.125 0.000 2.310 66 R HA 0.621 4.961 4.340 -0.000 0.000 0.324 66 R C -1.069 175.253 176.300 0.036 0.000 0.955 66 R CA -0.529 55.520 56.100 -0.086 0.000 0.830 66 R CB 1.310 31.395 30.300 -0.358 0.000 1.154 66 R HN 0.491 nan 8.270 nan 0.000 0.458 70 E N 0.151 120.338 120.200 -0.021 0.000 2.249 70 E HA 0.508 4.857 4.350 -0.000 0.000 0.280 70 E C 0.118 176.825 176.600 0.178 0.000 1.016 70 E CA -0.292 56.136 56.400 0.045 0.000 0.830 70 E CB 1.777 31.501 29.700 0.040 0.000 1.081 70 E HN 0.592 nan 8.360 nan 0.000 0.395 71 H N 0.544 119.767 119.070 0.255 0.000 2.269 71 H HA 0.093 4.649 4.556 -0.000 0.000 0.216 71 H C 0.462 175.976 175.328 0.311 0.000 0.985 71 H CA -0.468 55.737 56.048 0.261 0.000 1.274 71 H CB 0.466 30.303 29.762 0.124 0.000 1.283 71 H HN 0.267 nan 8.280 nan 0.000 0.491 72 N N 2.529 121.406 118.700 0.295 0.000 2.406 72 N HA 0.014 4.754 4.740 -0.000 0.000 0.251 72 N C 0.719 176.274 175.510 0.075 0.000 1.069 72 N CA -0.068 53.096 53.050 0.189 0.000 0.947 72 N CB 0.692 39.255 38.487 0.127 0.000 1.111 72 N HN 0.497 nan 8.380 nan 0.000 0.497 73 I N -0.371 120.157 120.570 -0.070 0.000 3.291 73 I HA 0.083 4.253 4.170 -0.000 0.000 0.279 73 I C 0.542 176.570 176.117 -0.147 0.000 1.294 73 I CA 0.390 61.527 61.300 -0.271 0.000 1.428 73 I CB 0.114 37.700 38.000 -0.689 0.000 1.070 73 I HN 0.194 nan 8.210 nan 0.000 0.478 74 D N 1.605 121.968 120.400 -0.061 0.000 2.271 74 D HA 0.081 4.721 4.640 -0.000 0.000 0.206 74 D C 0.964 177.263 176.300 -0.001 0.000 0.967 74 D CA 0.907 54.888 54.000 -0.030 0.000 0.867 74 D CB 0.898 41.696 40.800 -0.004 0.000 0.960 74 D HN 0.383 nan 8.370 nan 0.000 0.509 75 V N -0.510 119.414 119.914 0.017 0.000 2.715 75 V HA 0.497 4.617 4.120 -0.000 0.000 0.310 75 V C -0.486 175.629 176.094 0.036 0.000 1.054 75 V CA -1.104 61.212 62.300 0.027 0.000 0.928 75 V CB 2.390 34.231 31.823 0.030 0.000 1.007 75 V HN -0.214 nan 8.190 nan 0.000 0.437 76 L N 3.365 124.609 121.223 0.034 0.000 2.319 76 L HA 0.489 4.829 4.340 -0.000 0.000 0.280 76 L C 0.872 177.747 176.870 0.009 0.000 1.099 76 L CA 0.793 55.649 54.840 0.027 0.000 0.828 76 L CB 0.710 42.777 42.059 0.013 0.000 1.150 76 L HN 0.901 nan 8.230 nan 0.000 0.442 77 E N 3.205 123.407 120.200 0.005 0.000 2.585 77 E HA 0.212 4.562 4.350 -0.000 0.000 0.206 77 E C 1.266 177.857 176.600 -0.015 0.000 1.007 77 E CA 0.397 56.803 56.400 0.010 0.000 1.028 77 E CB 0.311 30.033 29.700 0.038 0.000 1.087 77 E HN 1.019 nan 8.360 nan 0.000 0.455 78 G N 2.312 111.084 108.800 -0.046 0.000 2.230 78 G HA2 -0.417 3.543 3.960 -0.000 0.000 0.270 78 G HA3 -0.417 3.543 3.960 -0.000 0.000 0.270 78 G C 0.715 175.568 174.900 -0.079 0.000 0.987 78 G CA 1.278 46.335 45.100 -0.071 0.000 0.664 78 G HN 0.478 nan 8.290 nan 0.000 0.539 79 N N -0.160 118.499 118.700 -0.068 0.000 2.238 79 N HA 0.273 5.013 4.740 -0.000 0.000 0.222 79 N C 0.028 175.484 175.510 -0.090 0.000 1.133 79 N CA -0.109 52.902 53.050 -0.065 0.000 0.854 79 N CB 0.303 38.769 38.487 -0.035 0.000 1.041 79 N HN 0.513 nan 8.380 nan 0.000 0.510 80 E N 0.192 120.315 120.200 -0.128 0.000 2.222 80 E HA 0.280 4.630 4.350 -0.000 0.000 0.272 80 E C -0.859 175.631 176.600 -0.184 0.000 0.982 80 E CA -0.357 55.977 56.400 -0.110 0.000 0.842 80 E CB 1.535 31.210 29.700 -0.041 0.000 1.144 80 E HN 0.121 nan 8.360 nan 0.000 0.397 81 Q N 1.479 121.258 119.800 -0.035 0.000 2.325 81 Q HA 0.417 4.757 4.340 -0.000 0.000 0.270 81 Q C -1.021 175.118 176.000 0.231 0.000 1.020 81 Q CA -0.288 55.506 55.803 -0.015 0.000 0.785 81 Q CB 1.592 30.339 28.738 0.014 0.000 1.259 81 Q HN 0.481 nan 8.270 nan 0.000 0.452 82 F N 3.558 123.483 119.950 -0.041 0.000 2.388 82 F HA 0.415 4.942 4.527 0.000 0.000 0.358 82 F C 0.745 176.520 175.800 -0.041 0.000 1.122 82 F CA -0.519 57.455 58.000 -0.044 0.000 1.056 82 F CB 1.033 40.005 39.000 -0.045 0.000 1.155 82 F HN 0.507 nan 8.300 nan 0.000 0.461 83 I N 1.527 122.172 120.570 0.125 0.000 4.046 83 I HA 0.132 4.302 4.170 -0.000 0.000 0.285 83 I C -0.191 175.931 176.117 0.007 0.000 1.183 83 I CA 0.121 61.448 61.300 0.046 0.000 1.337 83 I CB 0.666 38.675 38.000 0.015 0.000 1.478 83 I HN 0.612 nan 8.210 nan 0.000 0.452 84 F N 0.367 120.333 119.950 0.027 0.000 1.198 84 F HA 0.038 4.565 4.527 -0.000 0.000 0.327 84 F C 0.071 175.874 175.800 0.005 0.000 0.528 84 F CA 0.046 58.054 58.000 0.013 0.000 2.618 84 F CB -1.243 37.764 39.000 0.012 0.000 3.511 84 F HN 0.144 nan 8.300 nan 0.000 0.209 85 A N -0.103 122.684 122.820 -0.054 0.000 2.544 85 A HA 0.772 5.092 4.320 -0.000 0.000 0.300 85 A C -0.029 177.510 177.584 -0.076 0.000 0.963 85 A CA -0.083 51.911 52.037 -0.072 0.000 0.771 85 A CB -0.126 18.842 19.000 -0.052 0.000 1.125 85 A HN 1.012 nan 8.150 nan 0.000 0.377 86 A N 1.202 123.956 122.820 -0.110 0.000 1.963 86 A HA 0.365 4.685 4.320 -0.000 0.000 0.207 86 A C 1.534 179.074 177.584 -0.073 0.000 1.243 86 A CA 1.409 53.391 52.037 -0.092 0.000 0.728 86 A CB 0.009 18.939 19.000 -0.118 0.000 0.895 86 A HN 0.693 nan 8.150 nan 0.000 0.467 87 K N -0.360 119.976 120.400 -0.107 0.000 2.424 87 K HA 0.160 4.480 4.320 -0.000 0.000 0.198 87 K C -0.208 176.413 176.600 0.036 0.000 1.190 87 K CA -0.222 56.050 56.287 -0.025 0.000 0.935 87 K CB 0.336 32.820 32.500 -0.027 0.000 1.087 87 K HN 0.214 nan 8.250 nan 0.000 0.524 88 K N 1.699 122.145 120.400 0.076 0.000 2.608 88 K HA -0.156 4.164 4.320 -0.000 0.000 0.272 88 K C 0.025 176.767 176.600 0.237 0.000 0.994 88 K CA 0.436 56.802 56.287 0.133 0.000 1.047 88 K CB -0.129 32.436 32.500 0.108 0.000 0.809 88 K HN 0.103 nan 8.250 nan 0.000 0.486 89 I N 1.697 122.424 120.570 0.261 0.000 2.736 89 I HA -0.297 3.873 4.170 -0.000 0.000 0.131 89 I C 0.843 177.104 176.117 0.241 0.000 0.883 89 I CA 0.652 62.093 61.300 0.235 0.000 2.779 89 I CB -1.203 36.941 38.000 0.241 0.000 0.555 89 I HN 0.660 nan 8.210 nan 0.000 0.352 90 T N 4.079 118.711 114.554 0.129 0.000 2.913 90 T HA 0.118 4.468 4.350 -0.000 0.000 0.297 90 T C 0.205 174.964 174.700 0.099 0.000 1.029 90 T CA -0.718 61.417 62.100 0.059 0.000 1.104 90 T CB 1.254 70.068 68.868 -0.091 0.000 0.964 90 T HN 0.512 nan 8.240 nan 0.000 0.532 91 H N 4.328 123.318 119.070 -0.134 0.000 3.034 91 H HA 0.059 4.615 4.556 -0.000 0.000 0.324 91 H C -1.380 173.854 175.328 -0.157 0.000 1.015 91 H CA -1.722 54.065 56.048 -0.435 0.000 1.429 91 H CB 1.014 30.327 29.762 -0.749 0.000 1.429 91 H HN 0.417 nan 8.280 nan 0.000 0.585 92 P HA -0.166 nan 4.420 nan 0.000 0.217 92 P C 0.157 177.546 177.300 0.148 0.000 1.148 92 P CA 1.546 64.659 63.100 0.023 0.000 0.828 92 P CB 0.339 32.009 31.700 -0.050 0.000 0.783 93 N N -1.554 117.348 118.700 0.337 0.000 2.276 93 N HA 0.112 4.852 4.740 -0.000 0.000 0.212 93 N C 0.119 175.678 175.510 0.081 0.000 1.127 93 N CA -0.453 52.688 53.050 0.153 0.000 0.834 93 N CB -0.489 38.064 38.487 0.109 0.000 1.014 93 N HN 0.128 nan 8.380 nan 0.000 0.491 94 F N 1.524 121.474 119.950 0.000 0.000 2.608 94 F HA 0.027 4.554 4.527 -0.000 0.000 0.380 94 F C 0.289 176.062 175.800 -0.045 0.000 1.083 94 F CA -0.099 57.867 58.000 -0.056 0.000 1.266 94 F CB 0.429 39.407 39.000 -0.037 0.000 1.076 94 F HN 0.021 nan 8.300 nan 0.000 0.574 95 N N 4.599 122.838 118.700 -0.768 0.000 2.446 95 N HA 0.192 4.932 4.740 -0.000 0.000 0.265 95 N C 0.762 175.604 175.510 -1.114 0.000 0.975 95 N CA 0.238 52.832 53.050 -0.760 0.000 0.928 95 N CB 1.748 40.014 38.487 -0.368 0.000 1.160 95 N HN 0.956 nan 8.380 nan 0.000 0.495 96 G N 3.312 111.509 108.800 -1.005 0.000 2.448 96 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.219 96 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.219 96 G C 1.126 175.841 174.900 -0.309 0.000 1.127 96 G CA 0.669 45.419 45.100 -0.584 0.000 0.766 96 G HN 0.598 nan 8.290 nan 0.000 0.552 97 N N -0.262 118.262 118.700 -0.293 0.000 2.305 97 N HA -0.013 4.727 4.740 -0.000 0.000 0.179 97 N C 2.253 177.610 175.510 -0.253 0.000 1.019 97 N CA 1.493 54.410 53.050 -0.222 0.000 0.869 97 N CB -0.020 38.361 38.487 -0.175 0.000 1.000 97 N HN 0.345 nan 8.380 nan 0.000 0.431 98 T N -1.332 113.064 114.554 -0.265 0.000 3.081 98 T HA 0.234 4.584 4.350 -0.000 0.000 0.250 98 T C 0.766 175.279 174.700 -0.311 0.000 1.100 98 T CA -0.139 61.795 62.100 -0.276 0.000 1.038 98 T CB -0.278 68.476 68.868 -0.190 0.000 0.962 98 T HN 0.153 nan 8.240 nan 0.000 0.516 99 L N 0.601 121.670 121.223 -0.258 0.000 4.001 99 L HA -0.167 4.173 4.340 -0.000 0.000 0.413 99 L C 0.015 176.931 176.870 0.076 0.000 1.185 99 L CA 0.340 55.151 54.840 -0.049 0.000 0.963 99 L CB -2.203 39.800 42.059 -0.094 0.000 1.976 99 L HN 0.358 nan 8.230 nan 0.000 0.939 100 D N 0.777 121.163 120.400 -0.023 0.000 2.362 100 D HA 0.222 4.862 4.640 -0.000 0.000 0.242 100 D C 0.816 177.166 176.300 0.082 0.000 1.132 100 D CA 0.368 54.388 54.000 0.033 0.000 0.907 100 D CB 0.395 41.179 40.800 -0.028 0.000 1.195 100 D HN 0.303 nan 8.370 nan 0.000 0.429 101 N N 1.237 119.965 118.700 0.048 0.000 2.705 101 N HA -0.240 4.500 4.740 -0.000 0.000 0.255 101 N C -1.173 174.308 175.510 -0.048 0.000 1.008 101 N CA 0.501 53.461 53.050 -0.151 0.000 0.742 101 N CB -0.718 37.513 38.487 -0.428 0.000 0.906 101 N HN 0.341 nan 8.380 nan 0.000 0.541 102 D N 1.009 121.442 120.400 0.055 0.000 2.551 102 D HA 0.373 5.013 4.640 -0.000 0.000 0.223 102 D C -0.357 175.826 176.300 -0.195 0.000 1.144 102 D CA 0.046 54.058 54.000 0.020 0.000 1.025 102 D CB -0.035 40.902 40.800 0.228 0.000 1.085 102 D HN 0.504 nan 8.370 nan 0.000 0.506 103 I N 1.951 122.343 120.570 -0.296 0.000 2.827 103 I HA 0.461 4.631 4.170 -0.000 0.000 0.298 103 I C -1.794 174.272 176.117 -0.086 0.000 1.235 103 I CA -0.926 60.243 61.300 -0.219 0.000 1.021 103 I CB 1.896 39.660 38.000 -0.394 0.000 1.259 103 I HN 0.162 nan 8.210 nan 0.000 0.427 104 M N 6.893 126.524 119.600 0.052 0.000 2.421 104 M HA 0.512 4.992 4.480 -0.000 0.000 0.287 104 M C -2.420 174.009 176.300 0.216 0.000 1.183 104 M CA -0.671 54.718 55.300 0.147 0.000 0.916 104 M CB 2.026 34.661 32.600 0.058 0.000 1.701 104 M HN 0.471 nan 8.290 nan 0.000 0.470 105 L N 4.905 126.292 121.223 0.274 0.000 2.333 105 L HA 0.645 4.985 4.340 -0.000 0.000 0.280 105 L C -1.023 176.049 176.870 0.338 0.000 1.004 105 L CA -0.313 54.704 54.840 0.296 0.000 0.820 105 L CB 1.831 44.002 42.059 0.187 0.000 1.247 105 L HN 0.661 nan 8.230 nan 0.000 0.416 106 I N 3.567 124.307 120.570 0.283 0.000 2.406 106 I HA 0.368 4.538 4.170 -0.000 0.000 0.290 106 I C -0.095 175.977 176.117 -0.076 0.000 0.999 106 I CA -0.779 60.588 61.300 0.112 0.000 1.124 106 I CB 1.766 39.797 38.000 0.053 0.000 1.289 106 I HN 0.496 nan 8.210 nan 0.000 0.441 107 K N 7.316 127.448 120.400 -0.446 0.000 2.213 107 K HA 0.562 4.882 4.320 -0.000 0.000 0.270 107 K C -0.992 175.304 176.600 -0.508 0.000 1.002 107 K CA -0.601 55.071 56.287 -1.026 0.000 0.868 107 K CB 1.135 32.717 32.500 -1.530 0.000 1.093 107 K HN 0.541 nan 8.250 nan 0.000 0.454 108 L N 3.232 124.208 121.223 -0.412 0.000 2.371 108 L HA 0.106 4.446 4.340 -0.000 0.000 0.272 108 L C 1.475 178.223 176.870 -0.202 0.000 1.124 108 L CA -0.357 54.351 54.840 -0.221 0.000 0.816 108 L CB 1.446 43.419 42.059 -0.144 0.000 1.129 108 L HN 0.815 nan 8.230 nan 0.000 0.448 109 S N -0.472 115.150 115.700 -0.129 0.000 2.595 109 S HA 0.037 4.507 4.470 -0.000 0.000 0.235 109 S C 0.494 175.046 174.600 -0.079 0.000 0.974 109 S CA -0.156 57.984 58.200 -0.100 0.000 0.942 109 S CB -0.145 63.015 63.200 -0.067 0.000 0.766 109 S HN 0.591 nan 8.310 nan 0.000 0.536 110 S N 1.616 117.269 115.700 -0.077 0.000 2.535 110 S HA 0.518 4.988 4.470 -0.000 0.000 0.272 110 S C -3.173 171.394 174.600 -0.055 0.000 1.149 110 S CA -1.185 56.982 58.200 -0.055 0.000 0.888 110 S CB 1.892 65.071 63.200 -0.034 0.000 1.110 110 S HN 0.030 nan 8.310 nan 0.000 0.463 111 P HA 0.332 nan 4.420 nan 0.000 0.271 111 P C -0.864 176.430 177.300 -0.010 0.000 1.216 111 P CA -0.240 62.844 63.100 -0.026 0.000 0.771 111 P CB 0.265 31.959 31.700 -0.010 0.000 0.864 112 A N 2.868 125.689 122.820 0.001 0.000 2.462 112 A HA 0.325 4.645 4.320 -0.000 0.000 0.243 112 A C 0.676 178.268 177.584 0.013 0.000 1.076 112 A CA 0.138 52.182 52.037 0.011 0.000 0.773 112 A CB -0.500 18.515 19.000 0.025 0.000 1.010 112 A HN 0.559 nan 8.150 nan 0.000 0.493 113 T N 3.292 117.851 114.554 0.008 0.000 2.737 113 T HA 0.457 4.807 4.350 -0.000 0.000 0.296 113 T C -0.182 174.528 174.700 0.015 0.000 0.922 113 T CA -0.423 61.682 62.100 0.008 0.000 1.079 113 T CB -0.674 68.194 68.868 -0.001 0.000 0.892 113 T HN 0.412 nan 8.240 nan 0.000 0.514 114 L N 5.938 127.174 121.223 0.022 0.000 2.319 114 L HA 0.434 4.774 4.340 -0.000 0.000 0.280 114 L C 0.618 177.504 176.870 0.027 0.000 1.099 114 L CA -0.639 54.219 54.840 0.031 0.000 0.828 114 L CB 0.264 42.346 42.059 0.038 0.000 1.150 114 L HN 0.870 nan 8.230 nan 0.000 0.442 115 N N -0.131 118.587 118.700 0.029 0.000 3.550 115 N HA 0.267 5.007 4.740 -0.000 0.000 0.345 115 N C 0.499 176.030 175.510 0.035 0.000 1.647 115 N CA -0.198 52.868 53.050 0.026 0.000 0.737 115 N CB 0.191 38.688 38.487 0.017 0.000 2.178 115 N HN 0.268 nan 8.380 nan 0.000 0.638 116 S N -0.879 114.843 115.700 0.036 0.000 2.371 116 S HA -0.009 4.461 4.470 -0.000 0.000 0.224 116 S C 1.631 176.264 174.600 0.055 0.000 1.029 116 S CA 0.502 58.729 58.200 0.045 0.000 0.978 116 S CB -0.453 62.774 63.200 0.045 0.000 0.833 116 S HN 0.481 nan 8.310 nan 0.000 0.466 117 R N 0.660 121.191 120.500 0.051 0.000 2.237 117 R HA 0.156 4.496 4.340 -0.000 0.000 0.219 117 R C -0.499 175.815 176.300 0.024 0.000 1.080 117 R CA 0.534 56.662 56.100 0.046 0.000 0.995 117 R CB 0.033 30.333 30.300 0.000 0.000 0.875 117 R HN 0.291 nan 8.270 nan 0.000 0.462 118 V N 0.430 120.364 119.914 0.032 0.000 2.525 118 V HA 0.623 4.743 4.120 -0.000 0.000 0.299 118 V C -0.581 175.550 176.094 0.062 0.000 1.034 118 V CA -0.635 61.689 62.300 0.040 0.000 0.863 118 V CB 1.545 33.387 31.823 0.032 0.000 0.999 118 V HN 0.192 nan 8.190 nan 0.000 0.423 119 A N 3.178 126.052 122.820 0.090 0.000 2.610 119 A HA 0.833 5.153 4.320 -0.000 0.000 0.291 119 A C -0.488 177.198 177.584 0.171 0.000 1.086 119 A CA -0.587 51.520 52.037 0.117 0.000 0.677 119 A CB 1.867 20.940 19.000 0.121 0.000 1.278 119 A HN 0.526 nan 8.150 nan 0.000 0.414 120 T N 1.156 115.794 114.554 0.140 0.000 2.856 120 T HA 0.519 4.869 4.350 -0.000 0.000 0.292 120 T C 0.284 175.042 174.700 0.096 0.000 0.980 120 T CA -0.091 62.082 62.100 0.122 0.000 1.091 120 T CB 0.536 69.453 68.868 0.080 0.000 0.936 120 T HN 0.797 nan 8.240 nan 0.000 0.503 121 V N 2.594 122.515 119.914 0.011 0.000 2.997 121 V HA 0.556 4.676 4.120 -0.000 0.000 0.311 121 V C 0.370 176.412 176.094 -0.086 0.000 1.066 121 V CA -0.994 61.202 62.300 -0.174 0.000 1.039 121 V CB 1.523 33.099 31.823 -0.412 0.000 1.081 121 V HN 0.894 nan 8.190 nan 0.000 0.467 122 S N 2.303 117.946 115.700 -0.095 0.000 2.525 122 S HA 0.630 5.099 4.470 -0.000 0.000 0.290 122 S C -0.446 174.124 174.600 -0.049 0.000 1.152 122 S CA -0.565 57.605 58.200 -0.050 0.000 1.072 122 S CB 1.303 64.481 63.200 -0.038 0.000 1.027 122 S HN 0.444 nan 8.310 nan 0.000 0.500 123 L N 2.666 123.875 121.223 -0.024 0.000 2.472 123 L HA 0.385 4.725 4.340 -0.000 0.000 0.260 123 L C -2.157 174.707 176.870 -0.010 0.000 1.209 123 L CA -2.081 52.754 54.840 -0.010 0.000 0.817 123 L CB -0.953 41.109 42.059 0.005 0.000 1.106 123 L HN 0.383 nan 8.230 nan 0.000 0.479 124 P HA 0.123 nan 4.420 nan 0.000 0.267 124 P C -0.021 177.277 177.300 -0.003 0.000 1.205 124 P CA -0.201 62.897 63.100 -0.004 0.000 0.765 124 P CB 0.475 32.178 31.700 0.005 0.000 0.828 128 c N 1.988 120.583 118.600 -0.009 0.000 2.459 128 c HA 0.879 5.449 4.570 -0.000 0.000 0.374 128 c C 1.456 175.538 174.090 -0.014 0.000 1.241 128 c CA 0.124 56.447 56.329 -0.009 0.000 2.352 128 c CB 0.149 42.653 42.510 -0.010 0.000 2.490 128 c HN 1.092 nan 8.230 nan 0.000 0.583 129 A N 1.628 124.437 122.820 -0.018 0.000 2.386 129 A HA 0.601 4.921 4.320 -0.000 0.000 0.248 129 A C 0.339 177.910 177.584 -0.023 0.000 1.082 129 A CA 0.284 52.306 52.037 -0.025 0.000 0.789 129 A CB 0.070 19.048 19.000 -0.038 0.000 1.025 129 A HN 1.293 nan 8.150 nan 0.000 0.490 133 G N 0.819 109.596 108.800 -0.039 0.000 3.033 133 G HA2 0.041 4.001 3.960 -0.000 0.000 0.196 133 G HA3 0.041 4.001 3.960 -0.000 0.000 0.196 133 G C 0.509 175.387 174.900 -0.037 0.000 1.078 133 G CA 0.401 45.481 45.100 -0.033 0.000 0.805 133 G HN 1.614 nan 8.290 nan 0.000 0.472 134 T N 2.333 116.865 114.554 -0.037 0.000 2.867 134 T HA 0.294 4.644 4.350 -0.000 0.000 0.290 134 T C 0.314 174.984 174.700 -0.048 0.000 1.025 134 T CA 1.063 63.141 62.100 -0.036 0.000 1.146 134 T CB 1.110 69.955 68.868 -0.038 0.000 1.024 134 T HN 0.516 nan 8.240 nan 0.000 0.519 135 E N 1.477 121.659 120.200 -0.031 0.000 2.331 135 E HA 0.344 4.694 4.350 -0.000 0.000 0.272 135 E C -0.681 175.898 176.600 -0.035 0.000 1.036 135 E CA -0.706 55.678 56.400 -0.026 0.000 0.864 135 E CB 0.454 30.159 29.700 0.009 0.000 1.035 135 E HN 0.701 nan 8.360 nan 0.000 0.408 136 c N 3.148 121.718 118.600 -0.050 0.000 3.044 136 c HA 0.548 5.118 4.570 -0.000 0.000 0.315 136 c C -0.975 173.098 174.090 -0.030 0.000 1.320 136 c CA -0.935 55.360 56.329 -0.056 0.000 1.582 136 c CB 1.047 43.487 42.510 -0.116 0.000 2.039 136 c HN 0.758 nan 8.230 nan 0.000 0.466 137 L N 2.015 123.226 121.223 -0.019 0.000 2.325 137 L HA 0.716 5.056 4.340 -0.000 0.000 0.281 137 L C -0.756 176.096 176.870 -0.030 0.000 1.004 137 L CA 0.022 54.862 54.840 0.000 0.000 0.823 137 L CB 0.426 42.512 42.059 0.045 0.000 1.236 137 L HN 0.572 nan 8.230 nan 0.000 0.415 138 I N 3.712 124.249 120.570 -0.055 0.000 2.577 138 I HA 0.676 4.846 4.170 -0.000 0.000 0.305 138 I C -0.160 175.916 176.117 -0.068 0.000 0.986 138 I CA -0.406 60.861 61.300 -0.054 0.000 1.189 138 I CB 1.864 39.836 38.000 -0.047 0.000 1.355 138 I HN 0.739 nan 8.210 nan 0.000 0.476 139 S N 2.425 118.087 115.700 -0.063 0.000 2.537 139 S HA 0.942 5.412 4.470 -0.000 0.000 0.270 139 S C -0.647 173.845 174.600 -0.180 0.000 1.142 139 S CA -0.737 57.363 58.200 -0.166 0.000 0.870 139 S CB 2.094 65.173 63.200 -0.201 0.000 1.112 139 S HN 1.168 nan 8.310 nan 0.000 0.466 140 G N 0.242 108.863 108.800 -0.298 0.000 2.368 140 G HA2 0.460 4.420 3.960 -0.000 0.000 0.293 140 G HA3 0.460 4.420 3.960 -0.000 0.000 0.293 140 G C -1.407 173.299 174.900 -0.324 0.000 1.467 140 G CA -0.799 44.147 45.100 -0.257 0.000 0.804 140 G HN 0.644 nan 8.290 nan 0.000 0.535 141 W N 1.269 122.518 121.300 -0.084 0.000 3.151 141 W HA 0.420 5.080 4.660 -0.000 0.000 0.424 141 W C 0.836 177.327 176.519 -0.047 0.000 1.012 141 W CA -0.181 57.069 57.345 -0.159 0.000 2.018 141 W CB 0.946 30.163 29.460 -0.406 0.000 1.087 141 W HN 0.752 nan 8.180 nan 0.000 0.740 142 G N 0.897 109.826 108.800 0.214 0.000 2.522 142 G HA2 0.050 4.010 3.960 -0.000 0.000 0.304 142 G HA3 0.050 4.010 3.960 -0.000 0.000 0.304 142 G C 0.017 174.965 174.900 0.079 0.000 1.210 142 G CA -0.538 44.737 45.100 0.293 0.000 0.960 142 G HN -0.081 nan 8.290 nan 0.000 0.497 143 N N -0.865 117.744 118.700 -0.151 0.000 2.237 143 N HA -0.063 4.677 4.740 -0.000 0.000 0.245 143 N C 1.371 176.728 175.510 -0.254 0.000 1.239 143 N CA 1.071 53.755 53.050 -0.611 0.000 0.842 143 N CB 0.719 38.881 38.487 -0.542 0.000 1.089 143 N HN 0.507 nan 8.380 nan 0.000 0.454 144 T N -1.188 113.216 114.554 -0.250 0.000 3.084 144 T HA 0.281 4.631 4.350 -0.000 0.000 0.270 144 T C 0.114 174.763 174.700 -0.086 0.000 1.008 144 T CA -0.160 61.870 62.100 -0.118 0.000 0.900 144 T CB 0.141 68.958 68.868 -0.085 0.000 1.084 144 T HN 0.352 nan 8.240 nan 0.000 0.538 145 K N 1.546 121.883 120.400 -0.105 0.000 2.413 145 K HA 0.445 4.765 4.320 -0.000 0.000 0.257 145 K C 0.544 177.125 176.600 -0.031 0.000 0.946 145 K CA -0.382 55.871 56.287 -0.057 0.000 0.823 145 K CB 1.995 34.461 32.500 -0.056 0.000 1.109 145 K HN 0.114 nan 8.250 nan 0.000 0.427 146 S N 0.624 116.321 115.700 -0.005 0.000 2.383 146 S HA -0.093 4.377 4.470 -0.000 0.000 0.227 146 S C 1.063 175.674 174.600 0.019 0.000 1.026 146 S CA 0.480 58.689 58.200 0.016 0.000 0.981 146 S CB 0.086 63.300 63.200 0.024 0.000 0.818 146 S HN 0.389 nan 8.310 nan 0.000 0.472 147 S N 0.860 116.567 115.700 0.011 0.000 2.516 147 S HA 0.635 5.105 4.470 -0.000 0.000 0.268 147 S C 0.170 174.776 174.600 0.010 0.000 1.251 147 S CA 0.139 58.348 58.200 0.015 0.000 1.153 147 S CB -0.010 63.200 63.200 0.016 0.000 1.009 147 S HN 0.976 nan 8.310 nan 0.000 0.479 148 G N 2.322 111.130 108.800 0.013 0.000 2.352 148 G HA2 0.138 4.098 3.960 -0.000 0.000 0.324 148 G HA3 0.138 4.098 3.960 -0.000 0.000 0.324 148 G C -0.906 173.992 174.900 -0.003 0.000 1.249 148 G CA -0.288 44.821 45.100 0.015 0.000 1.053 148 G HN 1.601 nan 8.290 nan 0.000 0.492 149 S N -1.654 114.043 115.700 -0.005 0.000 2.603 149 S HA 0.792 5.262 4.470 -0.000 0.000 0.274 149 S C -0.735 173.818 174.600 -0.078 0.000 1.168 149 S CA 0.492 58.648 58.200 -0.072 0.000 0.963 149 S CB 1.584 64.834 63.200 0.083 0.000 1.078 149 S HN 2.238 nan 8.310 nan 0.000 0.477 150 S N 2.098 117.659 115.700 -0.232 0.000 2.538 150 S HA 0.731 5.201 4.470 -0.000 0.000 0.288 150 S C -1.961 172.472 174.600 -0.278 0.000 1.108 150 S CA -0.508 57.625 58.200 -0.112 0.000 0.971 150 S CB 0.798 63.961 63.200 -0.061 0.000 1.041 150 S HN 0.660 nan 8.310 nan 0.000 0.483 151 Y N 4.206 124.533 120.300 0.045 0.000 2.328 151 Y HA 0.472 5.022 4.550 -0.000 0.000 0.333 151 Y C -1.851 174.081 175.900 0.053 0.000 0.958 151 Y CA -1.623 56.508 58.100 0.052 0.000 1.167 151 Y CB 1.569 40.061 38.460 0.053 0.000 1.151 151 Y HN 0.563 nan 8.280 nan 0.000 0.470 152 P HA 0.225 nan 4.420 nan 0.000 0.277 152 P C 0.082 177.491 177.300 0.181 0.000 1.240 152 P CA -0.258 62.922 63.100 0.133 0.000 0.798 152 P CB 2.140 33.894 31.700 0.090 0.000 0.979 153 S N 0.520 116.308 115.700 0.146 0.000 2.395 153 S HA 0.058 4.528 4.470 -0.000 0.000 0.225 153 S C 0.959 175.717 174.600 0.265 0.000 1.027 153 S CA 0.387 58.675 58.200 0.148 0.000 0.965 153 S CB -0.152 63.106 63.200 0.097 0.000 0.812 153 S HN 0.359 nan 8.310 nan 0.000 0.482 154 L N 2.222 123.574 121.223 0.215 0.000 2.357 154 L HA 0.418 4.758 4.340 -0.000 0.000 0.273 154 L C -0.098 176.830 176.870 0.096 0.000 1.080 154 L CA -0.577 54.388 54.840 0.207 0.000 0.803 154 L CB 0.824 42.942 42.059 0.098 0.000 1.174 154 L HN 0.222 nan 8.230 nan 0.000 0.443 155 L N 3.858 125.051 121.223 -0.048 0.000 2.559 155 L HA -0.015 4.324 4.340 -0.000 0.000 0.274 155 L C 0.229 176.886 176.870 -0.354 0.000 1.205 155 L CA 0.672 55.177 54.840 -0.558 0.000 0.907 155 L CB 0.083 41.808 42.059 -0.556 0.000 1.153 155 L HN 0.504 nan 8.230 nan 0.000 0.490 156 Q N 4.350 123.923 119.800 -0.379 0.000 2.235 156 Q HA 0.432 4.772 4.340 -0.000 0.000 0.256 156 Q C -0.823 174.951 176.000 -0.376 0.000 0.951 156 Q CA -0.353 55.273 55.803 -0.296 0.000 0.890 156 Q CB 1.880 30.501 28.738 -0.194 0.000 1.279 156 Q HN 0.727 nan 8.270 nan 0.000 0.444 157 c N 1.759 120.039 118.600 -0.535 0.000 2.779 157 c HA 0.819 5.389 4.570 -0.000 0.000 0.314 157 c C -0.839 172.913 174.090 -0.563 0.000 1.231 157 c CA -0.632 55.325 56.329 -0.619 0.000 1.652 157 c CB 1.733 43.669 42.510 -0.957 0.000 2.198 157 c HN 0.789 nan 8.230 nan 0.000 0.483 158 L N 2.485 123.550 121.223 -0.263 0.000 2.526 158 L HA 0.543 4.883 4.340 -0.000 0.000 0.263 158 L C -1.374 175.533 176.870 0.062 0.000 0.943 158 L CA -0.263 54.555 54.840 -0.036 0.000 0.859 158 L CB 1.326 43.394 42.059 0.015 0.000 1.313 158 L HN 0.507 nan 8.230 nan 0.000 0.406 159 K N 4.010 124.517 120.400 0.178 0.000 2.183 159 K HA 0.903 5.223 4.320 -0.000 0.000 0.274 159 K C -0.849 175.880 176.600 0.214 0.000 1.009 159 K CA -0.333 56.053 56.287 0.164 0.000 0.888 159 K CB 1.817 34.430 32.500 0.188 0.000 1.078 159 K HN 0.820 nan 8.250 nan 0.000 0.459 160 A N 4.275 127.134 122.820 0.064 0.000 2.589 160 A HA 0.636 4.956 4.320 -0.000 0.000 0.296 160 A C -2.834 174.623 177.584 -0.211 0.000 1.062 160 A CA -1.264 50.694 52.037 -0.132 0.000 0.686 160 A CB 2.010 20.860 19.000 -0.249 0.000 1.282 160 A HN 0.408 nan 8.150 nan 0.000 0.404 161 P HA 0.504 nan 4.420 nan 0.000 0.283 161 P C -0.226 176.945 177.300 -0.216 0.000 1.271 161 P CA -0.368 62.612 63.100 -0.200 0.000 0.841 161 P CB 1.474 33.083 31.700 -0.151 0.000 1.122 162 V N 0.070 119.897 119.914 -0.145 0.000 2.530 162 V HA 0.305 4.425 4.120 -0.000 0.000 0.282 162 V C 0.428 176.465 176.094 -0.094 0.000 1.048 162 V CA -0.468 61.759 62.300 -0.121 0.000 0.997 162 V CB -0.306 31.465 31.823 -0.087 0.000 0.987 162 V HN 0.282 nan 8.190 nan 0.000 0.477 163 L N 4.187 125.361 121.223 -0.082 0.000 2.454 163 L HA 0.490 4.830 4.340 -0.000 0.000 0.256 163 L C 1.018 177.870 176.870 -0.031 0.000 1.136 163 L CA -0.359 54.447 54.840 -0.057 0.000 0.804 163 L CB 1.528 43.557 42.059 -0.049 0.000 1.181 163 L HN 0.986 nan 8.230 nan 0.000 0.469 164 S N -1.496 114.192 115.700 -0.021 0.000 2.565 164 S HA -0.001 4.469 4.470 -0.000 0.000 0.276 164 S C 0.525 175.125 174.600 -0.000 0.000 1.326 164 S CA -0.626 57.568 58.200 -0.010 0.000 1.045 164 S CB 1.359 64.554 63.200 -0.008 0.000 0.918 164 S HN 0.703 nan 8.310 nan 0.000 0.505 165 D N 2.726 123.129 120.400 0.005 0.000 2.190 165 D HA -0.148 4.492 4.640 -0.000 0.000 0.200 165 D C 1.766 178.077 176.300 0.019 0.000 0.992 165 D CA 1.971 55.980 54.000 0.016 0.000 0.854 165 D CB -0.292 40.517 40.800 0.015 0.000 0.936 165 D HN 0.601 nan 8.370 nan 0.000 0.462 166 S N -0.726 114.980 115.700 0.011 0.000 2.359 166 S HA -0.157 4.313 4.470 -0.000 0.000 0.224 166 S C 2.184 176.790 174.600 0.009 0.000 1.035 166 S CA 1.289 59.495 58.200 0.010 0.000 1.018 166 S CB -0.426 62.776 63.200 0.004 0.000 0.876 166 S HN 0.247 nan 8.310 nan 0.000 0.448 167 S N 0.697 116.399 115.700 0.003 0.000 2.368 167 S HA -0.137 4.333 4.470 -0.000 0.000 0.225 167 S C 2.153 176.756 174.600 0.005 0.000 1.030 167 S CA 0.988 59.186 58.200 -0.004 0.000 0.999 167 S CB -0.780 62.413 63.200 -0.011 0.000 0.844 167 S HN 0.682 nan 8.310 nan 0.000 0.459 168 c N 2.194 120.808 118.600 0.023 0.000 2.432 168 c HA -0.049 4.521 4.570 -0.000 0.000 0.277 168 c C 2.567 176.713 174.090 0.095 0.000 1.249 168 c CA 0.968 57.333 56.329 0.060 0.000 1.725 168 c CB -1.070 41.471 42.510 0.050 0.000 2.028 168 c HN 0.534 nan 8.230 nan 0.000 0.477 169 K N 0.917 121.358 120.400 0.068 0.000 2.057 169 K HA -0.101 4.219 4.320 -0.000 0.000 0.206 169 K C 2.229 178.861 176.600 0.054 0.000 1.050 169 K CA 1.855 58.188 56.287 0.076 0.000 0.935 169 K CB -0.263 32.269 32.500 0.053 0.000 0.715 169 K HN 0.692 nan 8.250 nan 0.000 0.439 170 S N 1.010 116.722 115.700 0.021 0.000 2.419 170 S HA -0.116 4.354 4.470 -0.000 0.000 0.233 170 S C 2.191 176.765 174.600 -0.042 0.000 1.016 170 S CA 1.013 59.210 58.200 -0.005 0.000 0.974 170 S CB -0.246 62.947 63.200 -0.013 0.000 0.786 170 S HN 0.307 nan 8.310 nan 0.000 0.492 171 A N 0.023 122.801 122.820 -0.070 0.000 2.016 171 A HA 0.272 4.592 4.320 -0.000 0.000 0.217 171 A C 0.434 177.788 177.584 -0.382 0.000 1.162 171 A CA 0.397 52.289 52.037 -0.242 0.000 0.662 171 A CB -0.304 18.526 19.000 -0.283 0.000 0.812 171 A HN 0.618 nan 8.150 nan 0.000 0.450 172 Y N -0.560 119.698 120.300 -0.071 0.000 2.541 172 Y HA 0.349 4.899 4.550 -0.000 0.000 0.350 172 Y C -2.955 172.960 175.900 0.024 0.000 1.075 172 Y CA -2.228 55.836 58.100 -0.060 0.000 1.302 172 Y CB 1.520 39.977 38.460 -0.004 0.000 1.094 172 Y HN 0.089 nan 8.280 nan 0.000 0.579 173 P HA 0.328 nan 4.420 nan 0.000 0.290 173 P C 0.806 178.165 177.300 0.100 0.000 1.276 173 P CA 0.265 63.425 63.100 0.100 0.000 0.808 173 P CB 1.676 33.412 31.700 0.059 0.000 0.966 174 G N 2.361 111.207 108.800 0.078 0.000 2.212 174 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.266 174 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.266 174 G C 0.796 175.729 174.900 0.056 0.000 0.978 174 G CA 0.299 45.432 45.100 0.056 0.000 0.632 174 G HN 0.567 nan 8.290 nan 0.000 0.537 175 Q N -0.882 118.978 119.800 0.100 0.000 2.391 175 Q HA 0.353 4.693 4.340 -0.000 0.000 0.243 175 Q C 0.709 176.794 176.000 0.141 0.000 0.874 175 Q CA 0.024 55.879 55.803 0.086 0.000 0.950 175 Q CB 0.910 29.727 28.738 0.132 0.000 1.103 175 Q HN 0.488 nan 8.270 nan 0.000 0.544 176 I N 2.928 123.603 120.570 0.174 0.000 2.312 176 I HA 0.102 4.272 4.170 -0.000 0.000 0.291 176 I C 0.988 177.173 176.117 0.113 0.000 1.031 176 I CA 0.228 61.636 61.300 0.181 0.000 1.293 176 I CB 0.475 38.566 38.000 0.152 0.000 1.403 176 I HN 0.137 nan 8.210 nan 0.000 0.484 177 T N 2.154 116.772 114.554 0.106 0.000 2.891 177 T HA 0.413 4.763 4.350 -0.000 0.000 0.294 177 T C 1.127 175.861 174.700 0.056 0.000 1.065 177 T CA -0.151 61.987 62.100 0.063 0.000 0.936 177 T CB 1.162 70.059 68.868 0.048 0.000 1.415 177 T HN 0.631 nan 8.240 nan 0.000 0.572 178 G N -0.149 108.670 108.800 0.031 0.000 3.314 178 G HA2 0.140 4.100 3.960 -0.000 0.000 0.238 178 G HA3 0.140 4.100 3.960 -0.000 0.000 0.238 178 G C 0.571 175.478 174.900 0.013 0.000 1.184 178 G CA -0.453 44.657 45.100 0.017 0.000 0.806 178 G HN 0.659 nan 8.290 nan 0.000 0.536 179 N N 0.349 119.079 118.700 0.050 0.000 2.238 179 N HA 0.268 5.008 4.740 -0.000 0.000 0.235 179 N C -0.174 175.426 175.510 0.151 0.000 1.209 179 N CA 0.091 53.196 53.050 0.092 0.000 0.879 179 N CB 0.801 39.379 38.487 0.152 0.000 1.136 179 N HN 0.269 nan 8.380 nan 0.000 0.517 180 M N 1.328 120.999 119.600 0.119 0.000 2.393 180 M HA 0.514 4.994 4.480 -0.000 0.000 0.299 180 M C -0.794 175.557 176.300 0.085 0.000 1.103 180 M CA -0.706 54.671 55.300 0.127 0.000 0.910 180 M CB 2.861 35.558 32.600 0.161 0.000 1.659 180 M HN -0.091 nan 8.290 nan 0.000 0.445 181 I N -1.308 119.313 120.570 0.085 0.000 2.646 181 I HA 0.666 4.836 4.170 -0.000 0.000 0.299 181 I C -0.969 175.196 176.117 0.080 0.000 1.036 181 I CA -0.769 60.570 61.300 0.065 0.000 1.074 181 I CB 1.961 39.991 38.000 0.051 0.000 1.258 181 I HN 0.581 nan 8.210 nan 0.000 0.430 182 c N 4.806 123.435 118.600 0.047 0.000 2.369 182 c HA 0.707 5.277 4.570 -0.000 0.000 0.358 182 c C 0.346 174.467 174.090 0.052 0.000 1.274 182 c CA -0.235 56.130 56.329 0.060 0.000 1.935 182 c CB 0.697 43.224 42.510 0.029 0.000 2.431 182 c HN 0.567 nan 8.230 nan 0.000 0.545 183 V N 3.911 123.897 119.914 0.120 0.000 2.656 183 V HA 0.919 5.039 4.120 -0.000 0.000 0.307 183 V C 0.629 176.676 176.094 -0.079 0.000 1.051 183 V CA 0.895 63.133 62.300 -0.103 0.000 0.893 183 V CB 1.311 32.885 31.823 -0.416 0.000 0.999 183 V HN 1.253 nan 8.190 nan 0.000 0.426 184 G N 3.270 111.885 108.800 -0.310 0.000 1.930 184 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.054 184 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.054 184 G C -0.149 174.308 174.900 -0.739 0.000 0.902 184 G CA 0.092 44.936 45.100 -0.427 0.000 1.168 184 G HN 0.560 nan 8.290 nan 0.000 0.383 185 L N 0.540 121.842 121.223 0.131 0.000 2.803 185 L HA 0.431 4.771 4.340 -0.000 0.000 0.246 185 L C 2.169 179.081 176.870 0.069 0.000 1.100 185 L CA 0.338 55.215 54.840 0.062 0.000 0.919 185 L CB 0.523 42.599 42.059 0.029 0.000 1.285 185 L HN 0.485 nan 8.230 nan 0.000 0.522 186 E N 0.741 121.008 120.200 0.113 0.000 2.208 186 E HA 0.084 4.434 4.350 -0.000 0.000 0.193 186 E C 1.105 177.741 176.600 0.060 0.000 0.988 186 E CA 0.695 57.136 56.400 0.068 0.000 0.828 186 E CB 0.134 29.863 29.700 0.049 0.000 0.763 186 E HN 0.417 nan 8.360 nan 0.000 0.478 187 G N -0.960 107.903 108.800 0.105 0.000 2.587 187 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.212 187 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.212 187 G C 0.587 175.525 174.900 0.064 0.000 1.327 187 G CA -0.438 44.715 45.100 0.088 0.000 0.898 187 G HN 0.704 nan 8.290 nan 0.000 0.551 188 G N -0.884 107.941 108.800 0.041 0.000 2.143 188 G HA2 0.368 4.328 3.960 -0.000 0.000 0.248 188 G HA3 0.368 4.328 3.960 -0.000 0.000 0.248 188 G C 0.441 175.353 174.900 0.020 0.000 0.991 188 G CA 1.695 46.798 45.100 0.006 0.000 0.689 188 G HN 2.942 nan 8.290 nan 0.000 0.522 189 D N -2.139 118.359 120.400 0.163 0.000 5.265 189 D HA 0.266 4.906 4.640 -0.000 0.000 0.332 189 D C 0.415 176.789 176.300 0.124 0.000 1.442 189 D CA 0.879 54.976 54.000 0.160 0.000 1.249 189 D CB -0.800 40.080 40.800 0.134 0.000 1.658 189 D HN 1.042 nan 8.370 nan 0.000 0.634 190 S N -0.379 115.407 115.700 0.143 0.000 2.645 190 S HA 0.737 5.207 4.470 -0.000 0.000 0.266 190 S C 0.242 174.889 174.600 0.079 0.000 1.258 190 S CA -0.192 58.078 58.200 0.116 0.000 0.990 190 S CB 1.575 64.871 63.200 0.161 0.000 0.967 190 S HN 0.967 nan 8.310 nan 0.000 0.556 191 c N -0.172 118.477 118.600 0.082 0.000 3.316 191 c HA 0.535 5.105 4.570 -0.000 0.000 0.360 191 c C -1.342 172.826 174.090 0.129 0.000 1.560 191 c CA -0.536 55.842 56.329 0.081 0.000 1.229 191 c CB 0.943 43.479 42.510 0.043 0.000 1.823 191 c HN 0.990 nan 8.230 nan 0.000 0.440 192 Q N 0.683 120.577 119.800 0.157 0.000 2.274 192 Q HA 0.439 4.779 4.340 -0.000 0.000 0.280 192 Q C 0.876 177.074 176.000 0.330 0.000 1.047 192 Q CA 2.009 57.950 55.803 0.229 0.000 0.907 192 Q CB 0.438 29.320 28.738 0.241 0.000 1.171 192 Q HN 1.425 nan 8.270 nan 0.000 0.381 193 G N 2.494 111.487 108.800 0.323 0.000 2.255 193 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.196 193 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.196 193 G C 0.279 175.413 174.900 0.390 0.000 0.998 193 G CA 0.013 45.356 45.100 0.405 0.000 0.656 193 G HN 0.598 nan 8.290 nan 0.000 0.490 194 D N 1.196 121.758 120.400 0.270 0.000 2.379 194 D HA 0.240 4.880 4.640 -0.000 0.000 0.208 194 D C 1.120 177.536 176.300 0.193 0.000 1.065 194 D CA 0.562 54.696 54.000 0.224 0.000 0.848 194 D CB 0.370 41.265 40.800 0.159 0.000 0.949 194 D HN 0.346 nan 8.370 nan 0.000 0.509 195 S N -0.003 115.814 115.700 0.196 0.000 2.544 195 S HA 0.361 4.831 4.470 -0.000 0.000 0.290 195 S C 1.542 176.185 174.600 0.073 0.000 1.276 195 S CA 0.560 58.861 58.200 0.170 0.000 1.075 195 S CB 0.932 64.313 63.200 0.302 0.000 0.849 195 S HN 0.449 nan 8.310 nan 0.000 0.494 196 G N 2.383 111.211 108.800 0.047 0.000 2.238 196 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.217 196 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.217 196 G C 0.410 175.349 174.900 0.066 0.000 0.996 196 G CA -0.295 44.809 45.100 0.007 0.000 0.632 196 G HN 1.115 nan 8.290 nan 0.000 0.503 197 G N 0.921 109.786 108.800 0.109 0.000 2.667 197 G HA2 0.545 4.505 3.960 -0.000 0.000 0.250 197 G HA3 0.545 4.505 3.960 -0.000 0.000 0.250 197 G C -1.944 173.031 174.900 0.125 0.000 1.212 197 G CA -0.125 45.048 45.100 0.122 0.000 0.874 197 G HN 0.345 nan 8.290 nan 0.000 0.561 198 P HA 0.322 nan 4.420 nan 0.000 0.286 198 P C -0.831 176.494 177.300 0.042 0.000 1.261 198 P CA -0.453 62.704 63.100 0.095 0.000 0.821 198 P CB 1.994 33.789 31.700 0.158 0.000 1.013 199 V N 3.931 123.827 119.914 -0.029 0.000 2.305 199 V HA 0.158 4.278 4.120 -0.000 0.000 0.275 199 V C 0.151 176.183 176.094 -0.104 0.000 1.020 199 V CA -0.618 61.606 62.300 -0.126 0.000 0.811 199 V CB 1.643 33.284 31.823 -0.303 0.000 1.031 199 V HN 0.268 nan 8.190 nan 0.000 0.439 200 V N 4.467 124.334 119.914 -0.079 0.000 2.394 200 V HA 0.454 4.574 4.120 -0.000 0.000 0.282 200 V C -0.020 176.033 176.094 -0.069 0.000 1.031 200 V CA -0.276 61.965 62.300 -0.097 0.000 0.881 200 V CB 1.522 33.267 31.823 -0.131 0.000 0.982 200 V HN 0.930 nan 8.190 nan 0.000 0.451 201 c N 4.423 122.981 118.600 -0.070 0.000 2.507 201 c HA 0.476 5.046 4.570 -0.000 0.000 0.319 201 c C 0.890 174.956 174.090 -0.040 0.000 1.208 201 c CA -1.105 55.194 56.329 -0.052 0.000 1.619 201 c CB 1.132 43.606 42.510 -0.059 0.000 2.230 201 c HN 0.966 nan 8.230 nan 0.000 0.492 202 N N 1.206 119.892 118.700 -0.024 0.000 2.661 202 N HA -0.221 4.519 4.740 -0.000 0.000 0.249 202 N C 0.986 176.484 175.510 -0.020 0.000 1.142 202 N CA 1.971 55.011 53.050 -0.017 0.000 0.727 202 N CB -1.204 37.272 38.487 -0.018 0.000 1.099 202 N HN 1.680 nan 8.380 nan 0.000 0.558 203 G N -1.256 107.527 108.800 -0.029 0.000 2.132 203 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.234 203 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.234 203 G C -0.108 174.746 174.900 -0.076 0.000 0.989 203 G CA 0.678 45.755 45.100 -0.039 0.000 0.676 203 G HN 0.569 nan 8.290 nan 0.000 0.522 210 Q N 2.380 122.152 119.800 -0.047 0.000 2.396 210 Q HA 0.517 4.857 4.340 -0.000 0.000 0.209 210 Q C 0.629 176.629 176.000 0.000 0.000 0.906 210 Q CA 0.828 56.618 55.803 -0.021 0.000 0.927 210 Q CB 1.690 30.402 28.738 -0.042 0.000 1.069 210 Q HN 0.763 nan 8.270 nan 0.000 0.523 211 G N 0.143 108.936 108.800 -0.011 0.000 2.690 211 G HA2 0.659 4.619 3.960 -0.000 0.000 0.293 211 G HA3 0.659 4.619 3.960 -0.000 0.000 0.293 211 G C -1.373 173.582 174.900 0.091 0.000 1.399 211 G CA -0.581 44.544 45.100 0.042 0.000 0.890 211 G HN 0.016 nan 8.290 nan 0.000 0.485 212 I N 0.969 121.646 120.570 0.178 0.000 2.465 212 I HA 0.367 4.537 4.170 -0.000 0.000 0.291 212 I C 0.223 176.506 176.117 0.277 0.000 1.014 212 I CA -1.226 60.178 61.300 0.173 0.000 1.093 212 I CB 2.142 40.199 38.000 0.096 0.000 1.267 212 I HN 0.373 nan 8.210 nan 0.000 0.431 213 V N 5.158 125.239 119.914 0.277 0.000 2.614 213 V HA 0.313 4.433 4.120 -0.000 0.000 0.291 213 V C 0.329 176.472 176.094 0.082 0.000 1.049 213 V CA 0.940 63.340 62.300 0.165 0.000 1.038 213 V CB 1.558 33.508 31.823 0.212 0.000 0.980 213 V HN 0.950 nan 8.190 nan 0.000 0.481 214 S N 5.059 120.743 115.700 -0.026 0.000 3.627 214 S HA 0.501 4.971 4.470 -0.000 0.000 0.190 214 S C -0.109 174.651 174.600 0.267 0.000 0.880 214 S CA 0.208 58.560 58.200 0.253 0.000 0.894 214 S CB 0.388 63.721 63.200 0.221 0.000 1.095 214 S HN 1.062 nan 8.310 nan 0.000 0.655 215 W N 0.454 121.694 121.300 -0.100 0.000 3.018 215 W HA 0.678 5.338 4.660 -0.000 0.000 0.352 215 W C -0.516 175.918 176.519 -0.141 0.000 1.230 215 W CA -0.508 56.771 57.345 -0.110 0.000 1.162 215 W CB 0.436 29.829 29.460 -0.112 0.000 1.483 215 W HN 0.698 nan 8.180 nan 0.000 0.584 216 G N -0.042 108.858 108.800 0.168 0.000 2.368 216 G HA2 0.446 4.406 3.960 -0.000 0.000 0.293 216 G HA3 0.446 4.406 3.960 -0.000 0.000 0.293 216 G C -2.450 172.758 174.900 0.513 0.000 1.467 216 G CA -0.895 44.223 45.100 0.030 0.000 0.804 216 G HN 0.426 nan 8.290 nan 0.000 0.535 220 c N 1.201 119.862 118.600 0.101 0.000 3.290 220 c HA 0.789 5.359 4.570 -0.000 0.000 0.206 220 c C -0.174 173.962 174.090 0.077 0.000 1.639 220 c CA -0.488 55.891 56.329 0.084 0.000 1.408 220 c CB -1.230 41.317 42.510 0.063 0.000 2.197 220 c HN 0.577 nan 8.230 nan 0.000 0.508 221 Q N 0.032 119.874 119.800 0.070 0.000 2.994 221 Q HA 0.170 4.510 4.340 -0.000 0.000 0.287 221 Q C -1.407 174.614 176.000 0.036 0.000 0.916 221 Q CA -0.591 55.245 55.803 0.055 0.000 0.806 221 Q CB 1.459 30.239 28.738 0.070 0.000 1.711 221 Q HN 0.469 nan 8.270 nan 0.000 0.477 222 K N 0.926 121.339 120.400 0.021 0.000 2.298 222 K HA 0.146 4.466 4.320 -0.000 0.000 0.280 222 K C 0.298 176.883 176.600 -0.025 0.000 1.032 222 K CA 0.674 56.966 56.287 0.008 0.000 0.958 222 K CB 0.175 32.678 32.500 0.006 0.000 0.978 222 K HN 0.719 nan 8.250 nan 0.000 0.472 223 N N 1.346 120.025 118.700 -0.036 0.000 2.900 223 N HA -0.156 4.584 4.740 -0.000 0.000 0.240 223 N C -1.175 174.220 175.510 -0.191 0.000 0.953 223 N CA 1.175 54.169 53.050 -0.093 0.000 0.950 223 N CB -0.170 38.254 38.487 -0.106 0.000 1.102 223 N HN 0.442 nan 8.380 nan 0.000 0.593 224 K N 0.217 120.529 120.400 -0.147 0.000 2.800 224 K HA 0.323 4.643 4.320 -0.000 0.000 0.185 224 K C -2.518 174.081 176.600 -0.001 0.000 1.082 224 K CA -1.354 54.793 56.287 -0.233 0.000 0.978 224 K CB 0.982 33.407 32.500 -0.126 0.000 1.364 224 K HN 0.291 nan 8.250 nan 0.000 0.592 225 P HA 0.031 nan 4.420 nan 0.000 0.273 225 P C 0.443 177.788 177.300 0.076 0.000 1.250 225 P CA -0.137 63.005 63.100 0.070 0.000 0.793 225 P CB 0.773 32.494 31.700 0.035 0.000 1.011 226 G N -0.311 108.503 108.800 0.024 0.000 2.483 226 G HA2 0.419 4.379 3.960 -0.000 0.000 0.248 226 G HA3 0.419 4.379 3.960 -0.000 0.000 0.248 226 G C -0.572 174.110 174.900 -0.362 0.000 1.248 226 G CA -0.411 44.552 45.100 -0.227 0.000 0.838 226 G HN 0.347 nan 8.290 nan 0.000 0.566 227 V N 1.728 121.144 119.914 -0.829 0.000 2.483 227 V HA 0.500 4.620 4.120 -0.000 0.000 0.295 227 V C -0.845 174.784 176.094 -0.774 0.000 1.035 227 V CA -0.570 61.266 62.300 -0.774 0.000 0.896 227 V CB 0.908 31.892 31.823 -1.398 0.000 0.986 227 V HN 0.657 nan 8.190 nan 0.000 0.447 228 Y N 0.527 120.719 120.300 -0.180 0.000 2.570 228 Y HA 0.488 5.038 4.550 -0.000 0.000 0.345 228 Y C 0.743 176.654 175.900 0.018 0.000 1.014 228 Y CA -0.918 57.148 58.100 -0.058 0.000 1.063 228 Y CB 1.916 40.350 38.460 -0.044 0.000 1.272 228 Y HN 0.516 nan 8.280 nan 0.000 0.477 229 T N 2.090 116.759 114.554 0.191 0.000 2.870 229 T HA 0.073 4.423 4.350 -0.000 0.000 0.300 229 T C -0.065 174.751 174.700 0.193 0.000 0.989 229 T CA -0.522 61.684 62.100 0.176 0.000 1.139 229 T CB 0.191 69.123 68.868 0.107 0.000 0.920 229 T HN 0.356 nan 8.240 nan 0.000 0.537 230 K N 3.771 124.303 120.400 0.220 0.000 2.171 230 K HA 0.193 4.513 4.320 -0.000 0.000 0.274 230 K C 0.896 177.640 176.600 0.241 0.000 1.110 230 K CA -0.304 56.088 56.287 0.175 0.000 0.952 230 K CB -0.063 32.506 32.500 0.115 0.000 1.309 230 K HN 0.382 nan 8.250 nan 0.000 0.414 231 V N 3.609 123.643 119.914 0.200 0.000 2.626 231 V HA -0.289 3.831 4.120 -0.000 0.000 0.252 231 V C 2.256 178.464 176.094 0.189 0.000 1.067 231 V CA 1.597 64.047 62.300 0.249 0.000 1.081 231 V CB -0.906 31.005 31.823 0.147 0.000 0.686 231 V HN 0.997 nan 8.190 nan 0.000 0.468 232 c N 0.384 119.038 118.600 0.090 0.000 2.410 232 c HA -0.101 4.469 4.570 -0.000 0.000 0.281 232 c C 2.314 176.401 174.090 -0.005 0.000 1.318 232 c CA 0.586 56.940 56.329 0.040 0.000 1.776 232 c CB -1.641 40.876 42.510 0.011 0.000 1.942 232 c HN 0.564 nan 8.230 nan 0.000 0.508 233 N N 0.372 119.018 118.700 -0.089 0.000 2.453 233 N HA -0.016 4.724 4.740 -0.000 0.000 0.183 233 N C 0.783 176.028 175.510 -0.442 0.000 1.041 233 N CA 1.170 54.020 53.050 -0.333 0.000 0.900 233 N CB -0.422 37.712 38.487 -0.589 0.000 0.961 233 N HN 0.781 nan 8.380 nan 0.000 0.443 234 Y N -1.301 119.064 120.300 0.109 0.000 2.500 234 Y HA 0.273 4.823 4.550 -0.000 0.000 0.246 234 Y C 1.794 177.830 175.900 0.227 0.000 1.146 234 Y CA -0.326 57.901 58.100 0.212 0.000 1.230 234 Y CB 0.161 38.779 38.460 0.262 0.000 1.214 234 Y HN -0.222 nan 8.280 nan 0.000 0.526 235 V N 0.723 120.765 119.914 0.213 0.000 2.282 235 V HA -0.387 3.733 4.120 -0.000 0.000 0.249 235 V C 1.485 177.640 176.094 0.102 0.000 1.057 235 V CA 2.650 65.031 62.300 0.134 0.000 1.032 235 V CB -0.542 31.322 31.823 0.068 0.000 0.645 235 V HN 0.503 nan 8.190 nan 0.000 0.447 236 N N -1.445 117.317 118.700 0.104 0.000 2.309 236 N HA -0.194 4.546 4.740 -0.000 0.000 0.182 236 N C 1.426 176.994 175.510 0.096 0.000 1.018 236 N CA 1.292 54.383 53.050 0.070 0.000 0.876 236 N CB -0.281 38.244 38.487 0.064 0.000 0.972 236 N HN 0.715 nan 8.380 nan 0.000 0.434 237 W N 1.559 122.888 121.300 0.049 0.000 2.381 237 W HA 0.068 4.728 4.660 -0.000 0.000 0.301 237 W C 1.485 177.987 176.519 -0.028 0.000 1.205 237 W CA 0.888 58.257 57.345 0.040 0.000 1.285 237 W CB -0.247 29.313 29.460 0.166 0.000 1.133 237 W HN -0.047 nan 8.180 nan 0.000 0.521 238 I N 0.368 120.873 120.570 -0.107 0.000 2.179 238 I HA -0.343 3.827 4.170 -0.000 0.000 0.242 238 I C 2.502 178.366 176.117 -0.421 0.000 1.088 238 I CA 1.737 62.821 61.300 -0.360 0.000 1.357 238 I CB -0.834 37.121 38.000 -0.075 0.000 1.051 238 I HN 0.021 nan 8.210 nan 0.000 0.409 239 Q N 0.568 120.226 119.800 -0.237 0.000 2.045 239 Q HA -0.292 4.048 4.340 -0.000 0.000 0.206 239 Q C 2.236 178.075 176.000 -0.268 0.000 0.991 239 Q CA 1.991 57.664 55.803 -0.217 0.000 0.851 239 Q CB -0.040 28.629 28.738 -0.116 0.000 0.911 239 Q HN 0.363 nan 8.270 nan 0.000 0.418 240 Q N -1.284 118.365 119.800 -0.252 0.000 2.167 240 Q HA -0.063 4.277 4.340 -0.000 0.000 0.202 240 Q C 1.933 177.721 176.000 -0.354 0.000 0.970 240 Q CA 1.717 57.378 55.803 -0.237 0.000 0.855 240 Q CB 0.032 28.678 28.738 -0.154 0.000 0.911 240 Q HN 0.349 nan 8.270 nan 0.000 0.438 241 T N 0.247 114.447 114.554 -0.591 0.000 2.812 241 T HA -0.015 4.335 4.350 -0.000 0.000 0.264 241 T C 1.700 176.006 174.700 -0.656 0.000 1.042 241 T CA 0.816 62.531 62.100 -0.641 0.000 1.140 241 T CB -0.120 68.154 68.868 -0.989 0.000 0.870 241 T HN 0.197 nan 8.240 nan 0.000 0.445 242 I N 1.430 121.494 120.570 -0.843 0.000 2.179 242 I HA -0.169 4.001 4.170 -0.000 0.000 0.242 242 I C 2.872 178.775 176.117 -0.356 0.000 1.088 242 I CA 1.223 61.943 61.300 -0.967 0.000 1.357 242 I CB -0.423 37.031 38.000 -0.909 0.000 1.051 242 I HN 0.189 nan 8.210 nan 0.000 0.409 243 A N 0.408 123.069 122.820 -0.266 0.000 2.014 243 A HA 0.106 4.426 4.320 -0.000 0.000 0.218 243 A C 2.262 179.798 177.584 -0.081 0.000 1.163 243 A CA 1.340 53.302 52.037 -0.125 0.000 0.652 243 A CB -0.452 18.480 19.000 -0.113 0.000 0.808 243 A HN 0.416 nan 8.150 nan 0.000 0.449 244 A N -0.828 121.924 122.820 -0.113 0.000 2.307 244 A HA 0.275 4.595 4.320 -0.000 0.000 0.218 244 A C 0.636 178.216 177.584 -0.007 0.000 1.228 244 A CA -0.175 51.827 52.037 -0.059 0.000 0.857 244 A CB -0.114 18.840 19.000 -0.077 0.000 0.897 244 A HN 0.482 nan 8.150 nan 0.000 0.495 245 N N 0.000 118.726 118.700 0.044 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 245 N CA 0.000 53.147 53.050 0.161 0.000 0.885 245 N CB 0.000 38.657 38.487 0.283 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667