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 3f65_1_G DATA FIRST_RESID 1 DATA SEQUENCE SLAVDQTRYI FRGDEDALTI TVTNNDKERT FGGQAWVDNI VEKDTRXTFV DATA SEQUENCE VTPSFFKVKP NGQQTLRIIM XXXHLPKDKE SVYWLNLQDI PPALEGSGIA DATA SEQUENCE VALRTKLKLF YRPKALLEGX XGAEEGISLQ SRPDGRTMLV NTTPYIFAIG DATA SEQUENCE SLLDGNGKKI XXXXGTTQKL LMFMPGDEVQ VKGNVXKVDS LNDYGELQTW DATA SEQUENCE TINK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.232 174.600 -0.614 0.000 1.055 1 S CA 0.000 57.507 58.200 -1.155 0.000 1.107 1 S CB 0.000 62.904 63.200 -0.493 0.000 0.593 2 L N 1.834 122.804 121.223 -0.422 0.000 2.307 2 L HA 0.862 5.202 4.340 -0.000 0.000 0.282 2 L C 0.116 176.937 176.870 -0.083 0.000 1.051 2 L CA -0.425 54.324 54.840 -0.153 0.000 0.804 2 L CB 1.301 43.346 42.059 -0.023 0.000 1.197 2 L HN 0.824 nan 8.230 nan 0.000 0.431 3 A N 2.567 125.365 122.820 -0.035 0.000 2.515 3 A HA 0.783 5.103 4.320 -0.000 0.000 0.298 3 A C -0.615 176.985 177.584 0.026 0.000 1.059 3 A CA -0.605 51.426 52.037 -0.009 0.000 0.698 3 A CB 1.851 20.838 19.000 -0.022 0.000 1.289 3 A HN 0.468 nan 8.150 nan 0.000 0.404 4 V N -0.229 119.719 119.914 0.057 0.000 3.134 4 V HA 0.463 4.583 4.120 -0.000 0.000 0.313 4 V C 0.823 176.979 176.094 0.105 0.000 1.069 4 V CA 0.154 62.519 62.300 0.109 0.000 1.048 4 V CB 1.213 33.160 31.823 0.206 0.000 1.119 4 V HN 0.935 nan 8.190 nan 0.000 0.461 5 D N -0.374 120.112 120.400 0.143 0.000 2.249 5 D HA -0.038 4.602 4.640 -0.000 0.000 0.205 5 D C 0.612 176.911 176.300 -0.002 0.000 0.962 5 D CA 0.600 54.643 54.000 0.073 0.000 0.860 5 D CB 0.310 41.157 40.800 0.078 0.000 0.955 5 D HN 0.685 nan 8.370 nan 0.000 0.505 6 Q N 0.016 119.769 119.800 -0.078 0.000 2.306 6 Q HA 0.295 4.635 4.340 -0.000 0.000 0.269 6 Q C 0.926 176.785 176.000 -0.235 0.000 1.053 6 Q CA -0.179 55.414 55.803 -0.350 0.000 0.879 6 Q CB 1.763 29.884 28.738 -1.028 0.000 1.344 6 Q HN 0.151 nan 8.270 nan 0.000 0.464 7 T N -2.313 112.126 114.554 -0.191 0.000 3.065 7 T HA 0.109 4.459 4.350 -0.000 0.000 0.252 7 T C 0.576 175.251 174.700 -0.041 0.000 1.099 7 T CA 0.056 62.116 62.100 -0.067 0.000 1.063 7 T CB 0.315 69.171 68.868 -0.020 0.000 0.948 7 T HN 0.578 nan 8.240 nan 0.000 0.506 8 R N -0.513 119.883 120.500 -0.173 0.000 2.709 8 R HA 0.380 4.720 4.340 -0.000 0.000 0.270 8 R C -2.437 173.722 176.300 -0.236 0.000 1.038 8 R CA -0.829 55.257 56.100 -0.025 0.000 0.872 8 R CB 0.314 30.733 30.300 0.198 0.000 1.259 8 R HN 0.223 nan 8.270 nan 0.000 0.473 9 Y N 0.520 120.924 120.300 0.174 0.000 2.536 9 Y HA 0.631 5.181 4.550 -0.000 0.000 0.347 9 Y C 0.174 176.228 175.900 0.256 0.000 1.000 9 Y CA -0.934 57.258 58.100 0.154 0.000 1.051 9 Y CB 2.466 40.989 38.460 0.105 0.000 1.259 9 Y HN 0.412 nan 8.280 nan 0.000 0.468 10 I N 3.010 123.777 120.570 0.328 0.000 2.389 10 I HA 0.196 4.366 4.170 -0.000 0.000 0.288 10 I C -1.209 175.059 176.117 0.252 0.000 0.999 10 I CA -0.640 60.831 61.300 0.285 0.000 1.129 10 I CB 1.181 39.247 38.000 0.110 0.000 1.288 10 I HN 0.434 nan 8.210 nan 0.000 0.444 11 F N 6.965 127.020 119.950 0.175 0.000 2.368 11 F HA 0.389 4.916 4.527 -0.000 0.000 0.362 11 F C 0.661 176.461 175.800 0.000 0.000 1.137 11 F CA -0.558 57.523 58.000 0.135 0.000 1.161 11 F CB 0.243 39.397 39.000 0.256 0.000 1.265 11 F HN 0.349 nan 8.300 nan 0.000 0.530 12 R N 3.546 124.074 120.500 0.046 0.000 2.401 12 R HA 0.139 4.479 4.340 -0.000 0.000 0.299 12 R C 1.499 177.860 176.300 0.101 0.000 1.064 12 R CA 0.458 56.561 56.100 0.004 0.000 1.000 12 R CB 0.640 30.905 30.300 -0.058 0.000 0.973 12 R HN 0.973 nan 8.270 nan 0.000 0.438 13 G N 2.493 111.259 108.800 -0.057 0.000 2.479 13 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.220 13 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.220 13 G C 0.848 175.830 174.900 0.136 0.000 1.115 13 G CA 0.974 46.069 45.100 -0.008 0.000 0.757 13 G HN 0.741 nan 8.290 nan 0.000 0.560 14 D N -0.116 120.325 120.400 0.069 0.000 2.348 14 D HA 0.019 4.659 4.640 -0.000 0.000 0.211 14 D C 0.707 177.042 176.300 0.058 0.000 0.998 14 D CA 0.032 54.067 54.000 0.059 0.000 0.873 14 D CB -0.137 40.676 40.800 0.022 0.000 0.925 14 D HN 0.123 nan 8.370 nan 0.000 0.524 15 E N 0.084 120.307 120.200 0.038 0.000 2.366 15 E HA 0.207 4.557 4.350 -0.000 0.000 0.266 15 E C 0.876 177.506 176.600 0.051 0.000 1.051 15 E CA 0.631 57.006 56.400 -0.042 0.000 0.884 15 E CB 0.835 30.385 29.700 -0.250 0.000 1.006 15 E HN 0.437 nan 8.360 nan 0.000 0.417 16 D N 1.359 121.772 120.400 0.021 0.000 2.224 16 D HA 0.246 4.886 4.640 -0.000 0.000 0.205 16 D C 0.613 176.981 176.300 0.112 0.000 0.965 16 D CA 1.237 55.284 54.000 0.078 0.000 0.852 16 D CB 0.360 41.182 40.800 0.037 0.000 0.947 16 D HN 0.536 nan 8.370 nan 0.000 0.494 17 A N -1.706 121.091 122.820 -0.038 0.000 2.567 17 A HA 0.606 4.926 4.320 -0.000 0.000 0.291 17 A C -1.756 175.609 177.584 -0.366 0.000 1.048 17 A CA -0.481 51.513 52.037 -0.071 0.000 0.661 17 A CB 0.722 19.734 19.000 0.020 0.000 1.288 17 A HN 0.497 nan 8.150 nan 0.000 0.424 18 L N 1.517 122.531 121.223 -0.348 0.000 2.296 18 L HA 0.618 4.958 4.340 -0.000 0.000 0.286 18 L C -0.550 176.230 176.870 -0.150 0.000 1.023 18 L CA -0.249 54.405 54.840 -0.310 0.000 0.812 18 L CB 1.688 43.583 42.059 -0.273 0.000 1.223 18 L HN 0.855 nan 8.230 nan 0.000 0.421 19 T N 4.969 119.448 114.554 -0.125 0.000 2.829 19 T HA 0.712 5.062 4.350 -0.000 0.000 0.282 19 T C 0.099 174.746 174.700 -0.089 0.000 0.990 19 T CA -0.131 61.910 62.100 -0.098 0.000 1.028 19 T CB 1.530 70.355 68.868 -0.073 0.000 0.951 19 T HN 0.464 nan 8.240 nan 0.000 0.460 20 I N 1.186 121.682 120.570 -0.122 0.000 2.865 20 I HA 0.907 5.077 4.170 -0.000 0.000 0.302 20 I C 0.295 176.362 176.117 -0.083 0.000 1.140 20 I CA -1.388 59.849 61.300 -0.105 0.000 1.021 20 I CB 1.846 39.651 38.000 -0.324 0.000 1.233 20 I HN 0.783 nan 8.210 nan 0.000 0.427 21 T N 1.578 116.120 114.554 -0.019 0.000 2.791 21 T HA 0.662 5.012 4.350 -0.000 0.000 0.288 21 T C -0.515 174.173 174.700 -0.020 0.000 0.999 21 T CA -0.411 61.666 62.100 -0.037 0.000 0.952 21 T CB 0.662 69.521 68.868 -0.015 0.000 0.938 21 T HN 2.238 nan 8.240 nan 0.000 0.444 22 V N 4.198 124.075 119.914 -0.062 0.000 2.465 22 V HA 0.800 4.920 4.120 -0.000 0.000 0.279 22 V C 0.064 176.155 176.094 -0.004 0.000 1.045 22 V CA 0.044 62.333 62.300 -0.018 0.000 0.938 22 V CB 0.977 32.797 31.823 -0.005 0.000 0.986 22 V HN 1.257 nan 8.190 nan 0.000 0.467 23 T N 3.016 117.575 114.554 0.009 0.000 2.885 23 T HA 0.455 4.804 4.350 -0.000 0.000 0.285 23 T C -0.435 174.263 174.700 -0.003 0.000 1.019 23 T CA -0.742 61.362 62.100 0.007 0.000 1.010 23 T CB 1.456 70.325 68.868 0.003 0.000 1.022 23 T HN 0.755 nan 8.240 nan 0.000 0.466 24 N N 1.442 120.148 118.700 0.011 0.000 2.500 24 N HA 0.272 5.012 4.740 -0.000 0.000 0.236 24 N C 0.828 176.335 175.510 -0.006 0.000 1.022 24 N CA -0.026 53.022 53.050 -0.004 0.000 0.935 24 N CB 0.139 38.672 38.487 0.078 0.000 1.147 24 N HN 0.871 nan 8.380 nan 0.000 0.512 25 N N 2.238 120.908 118.700 -0.049 0.000 2.449 25 N HA -0.065 4.675 4.740 -0.000 0.000 0.191 25 N C 0.063 175.575 175.510 0.004 0.000 1.161 25 N CA 0.037 53.073 53.050 -0.023 0.000 0.863 25 N CB -0.105 38.359 38.487 -0.039 0.000 0.980 25 N HN 0.596 nan 8.380 nan 0.000 0.458 26 D N -0.424 119.997 120.400 0.036 0.000 2.249 26 D HA 0.451 5.091 4.640 -0.000 0.000 0.246 26 D C 0.782 177.148 176.300 0.109 0.000 1.114 26 D CA -0.102 53.968 54.000 0.117 0.000 0.854 26 D CB 1.376 42.359 40.800 0.306 0.000 1.132 26 D HN 0.296 nan 8.370 nan 0.000 0.461 27 K N 2.691 123.139 120.400 0.081 0.000 2.446 27 K HA 0.176 4.496 4.320 -0.000 0.000 0.203 27 K C 0.847 177.481 176.600 0.057 0.000 1.027 27 K CA 0.452 56.775 56.287 0.060 0.000 1.166 27 K CB -0.282 32.243 32.500 0.042 0.000 0.869 27 K HN 0.698 nan 8.250 nan 0.000 0.504 28 E N -1.453 118.789 120.200 0.070 0.000 2.783 28 E HA 0.154 4.504 4.350 -0.000 0.000 0.205 28 E C 0.863 177.486 176.600 0.039 0.000 0.955 28 E CA 0.066 56.494 56.400 0.047 0.000 1.594 28 E CB 0.671 30.394 29.700 0.038 0.000 1.686 28 E HN 0.353 nan 8.360 nan 0.000 0.902 29 R N 1.841 122.374 120.500 0.055 0.000 2.486 29 R HA 0.507 4.847 4.340 -0.000 0.000 0.286 29 R C -0.052 176.255 176.300 0.012 0.000 0.999 29 R CA -0.252 55.836 56.100 -0.021 0.000 0.993 29 R CB 0.279 30.500 30.300 -0.133 0.000 1.084 29 R HN -0.089 nan 8.270 nan 0.000 0.487 30 T N 2.428 116.944 114.554 -0.063 0.000 2.817 30 T HA 0.523 4.873 4.350 -0.000 0.000 0.293 30 T C -0.843 173.787 174.700 -0.117 0.000 0.964 30 T CA 0.335 62.429 62.100 -0.011 0.000 1.085 30 T CB -0.046 68.814 68.868 -0.013 0.000 0.921 30 T HN 0.383 nan 8.240 nan 0.000 0.502 31 F N 1.608 121.554 119.950 -0.006 0.000 2.443 31 F HA 0.570 5.097 4.527 -0.000 0.000 0.335 31 F C 1.106 176.855 175.800 -0.085 0.000 1.104 31 F CA -0.514 57.471 58.000 -0.025 0.000 1.013 31 F CB 1.352 40.347 39.000 -0.008 0.000 1.136 31 F HN 0.657 nan 8.300 nan 0.000 0.470 32 G N 0.841 109.660 108.800 0.032 0.000 2.562 32 G HA2 0.559 4.519 3.960 -0.000 0.000 0.275 32 G HA3 0.559 4.519 3.960 -0.000 0.000 0.275 32 G C -0.579 174.163 174.900 -0.264 0.000 1.196 32 G CA -0.389 44.609 45.100 -0.171 0.000 0.908 32 G HN 0.962 nan 8.290 nan 0.000 0.524 33 G N -0.941 107.431 108.800 -0.714 0.000 2.752 33 G HA2 0.540 4.500 3.960 -0.000 0.000 0.298 33 G HA3 0.540 4.500 3.960 -0.000 0.000 0.298 33 G C -1.318 173.051 174.900 -0.885 0.000 1.434 33 G CA -0.586 44.034 45.100 -0.800 0.000 1.004 33 G HN 0.604 nan 8.290 nan 0.000 0.560 34 Q N -0.414 119.278 119.800 -0.180 0.000 2.356 34 Q HA 0.714 5.054 4.340 -0.000 0.000 0.270 34 Q C -0.632 175.634 176.000 0.445 0.000 1.058 34 Q CA -0.852 55.063 55.803 0.187 0.000 0.802 34 Q CB 2.771 31.700 28.738 0.317 0.000 1.303 34 Q HN 0.922 nan 8.270 nan 0.000 0.444 35 A N 2.509 125.645 122.820 0.526 0.000 2.371 35 A HA 0.885 5.205 4.320 -0.000 0.000 0.311 35 A C -1.802 176.091 177.584 0.514 0.000 1.068 35 A CA -0.470 51.813 52.037 0.410 0.000 0.744 35 A CB 0.774 19.956 19.000 0.304 0.000 1.239 35 A HN 0.775 nan 8.150 nan 0.000 0.435 36 W N 0.037 121.392 121.300 0.092 0.000 3.066 36 W HA 0.656 5.316 4.660 -0.000 0.000 0.330 36 W C -2.352 174.209 176.519 0.070 0.000 1.253 36 W CA -1.036 56.352 57.345 0.070 0.000 1.187 36 W CB 0.907 30.406 29.460 0.064 0.000 1.434 36 W HN 0.496 nan 8.180 nan 0.000 0.572 37 V N 3.201 123.232 119.914 0.195 0.000 2.443 37 V HA 0.392 4.512 4.120 -0.000 0.000 0.293 37 V C -0.886 175.327 176.094 0.197 0.000 1.021 37 V CA -0.356 61.999 62.300 0.091 0.000 0.848 37 V CB 0.964 32.792 31.823 0.008 0.000 0.998 37 V HN 0.602 nan 8.190 nan 0.000 0.424 38 D N 3.002 123.553 120.400 0.252 0.000 2.450 38 D HA 0.391 5.031 4.640 -0.000 0.000 0.238 38 D C -0.352 176.108 176.300 0.267 0.000 1.020 38 D CA -0.888 53.277 54.000 0.276 0.000 1.010 38 D CB 0.756 41.769 40.800 0.355 0.000 1.342 38 D HN 0.231 nan 8.370 nan 0.000 0.530 39 N N 0.263 119.098 118.700 0.223 0.000 2.482 39 N HA 0.080 4.819 4.740 -0.000 0.000 0.260 39 N C 1.340 176.929 175.510 0.131 0.000 1.236 39 N CA -0.410 52.747 53.050 0.178 0.000 0.938 39 N CB 0.955 39.521 38.487 0.131 0.000 1.128 39 N HN 0.510 nan 8.380 nan 0.000 0.448 40 I N -0.366 120.150 120.570 -0.090 0.000 2.179 40 I HA -0.114 4.056 4.170 -0.000 0.000 0.242 40 I C 1.623 177.784 176.117 0.073 0.000 1.088 40 I CA 1.622 62.819 61.300 -0.171 0.000 1.357 40 I CB -1.116 36.600 38.000 -0.474 0.000 1.051 40 I HN 0.197 nan 8.210 nan 0.000 0.409 41 V N 1.563 121.487 119.914 0.017 0.000 3.563 41 V HA 0.041 4.160 4.120 -0.000 0.000 0.299 41 V C 0.663 176.801 176.094 0.072 0.000 1.290 41 V CA 0.716 63.043 62.300 0.045 0.000 1.201 41 V CB -1.292 30.534 31.823 0.005 0.000 1.045 41 V HN 0.681 nan 8.190 nan 0.000 0.425 42 E N -1.206 119.060 120.200 0.109 0.000 3.931 42 E HA -0.319 4.030 4.350 -0.000 0.000 0.221 42 E C 1.462 178.104 176.600 0.070 0.000 1.488 42 E CA 1.957 58.421 56.400 0.105 0.000 2.372 42 E CB -1.755 28.004 29.700 0.097 0.000 2.116 42 E HN 1.685 nan 8.360 nan 0.000 0.464 43 K N -1.094 119.341 120.400 0.059 0.000 7.952 43 K HA -0.355 3.965 4.320 -0.000 0.000 0.482 43 K C 0.575 177.198 176.600 0.037 0.000 0.374 43 K CA 2.842 59.153 56.287 0.040 0.000 1.938 43 K CB -2.381 30.138 32.500 0.032 0.000 0.742 43 K HN 0.964 nan 8.250 nan 0.000 0.896 44 D N 0.574 120.999 120.400 0.041 0.000 2.400 44 D HA 0.564 5.204 4.640 -0.000 0.000 0.238 44 D C 1.170 177.494 176.300 0.041 0.000 1.157 44 D CA 1.252 55.274 54.000 0.037 0.000 0.889 44 D CB 1.018 41.843 40.800 0.043 0.000 1.199 44 D HN 0.954 nan 8.370 nan 0.000 0.436 45 T N 0.584 115.154 114.554 0.026 0.000 2.121 45 T HA 0.669 5.019 4.350 -0.000 0.000 0.197 45 T C 0.850 175.553 174.700 0.006 0.000 0.822 45 T CA 1.306 63.417 62.100 0.019 0.000 1.195 45 T CB -0.723 68.150 68.868 0.008 0.000 3.009 45 T HN 0.718 nan 8.240 nan 0.000 0.449 49 F N -0.273 119.489 119.950 -0.314 0.000 2.523 49 F HA 1.004 5.531 4.527 -0.000 0.000 0.329 49 F C 0.283 176.035 175.800 -0.080 0.000 1.061 49 F CA -1.139 56.729 58.000 -0.220 0.000 0.967 49 F CB 0.742 39.599 39.000 -0.239 0.000 1.218 49 F HN 1.291 nan 8.300 nan 0.000 0.480 50 V N 2.108 122.001 119.914 -0.035 0.000 2.357 50 V HA 0.573 4.693 4.120 -0.000 0.000 0.281 50 V C -0.289 175.831 176.094 0.045 0.000 1.015 50 V CA -1.262 61.051 62.300 0.021 0.000 0.827 50 V CB 0.787 32.619 31.823 0.015 0.000 1.018 50 V HN 1.088 nan 8.190 nan 0.000 0.432 51 V N 5.196 125.152 119.914 0.071 0.000 2.458 51 V HA 0.123 4.243 4.120 -0.000 0.000 0.287 51 V C 1.906 178.049 176.094 0.081 0.000 1.009 51 V CA 0.761 63.103 62.300 0.069 0.000 1.091 51 V CB 0.017 31.895 31.823 0.093 0.000 0.960 51 V HN 1.073 nan 8.190 nan 0.000 0.476 52 T N 4.888 119.472 114.554 0.050 0.000 2.529 52 T HA -0.090 4.260 4.350 -0.000 0.000 0.261 52 T C -1.107 173.644 174.700 0.085 0.000 1.110 52 T CA 0.862 62.993 62.100 0.053 0.000 1.192 52 T CB -1.577 67.308 68.868 0.028 0.000 0.864 52 T HN 0.593 nan 8.240 nan 0.000 0.407 53 P HA 0.341 nan 4.420 nan 0.000 0.252 53 P C 0.684 178.160 177.300 0.293 0.000 1.727 53 P CA -0.169 63.018 63.100 0.146 0.000 1.134 53 P CB 0.128 31.856 31.700 0.046 0.000 1.876 54 S N 1.469 117.337 115.700 0.279 0.000 2.423 54 S HA -0.077 4.393 4.470 -0.000 0.000 0.231 54 S C 0.415 175.267 174.600 0.419 0.000 1.014 54 S CA 0.418 58.817 58.200 0.332 0.000 0.965 54 S CB -0.581 62.763 63.200 0.240 0.000 0.785 54 S HN 0.323 nan 8.310 nan 0.000 0.495 55 F N 1.961 122.047 119.950 0.226 0.000 2.540 55 F HA 0.672 5.199 4.527 -0.000 0.000 0.317 55 F C -1.062 174.865 175.800 0.210 0.000 1.104 55 F CA -2.047 56.008 58.000 0.092 0.000 0.913 55 F CB 1.487 40.495 39.000 0.014 0.000 1.170 55 F HN 0.172 nan 8.300 nan 0.000 0.450 56 F N 1.913 121.423 119.950 -0.734 0.000 2.779 56 F HA 0.882 5.409 4.527 -0.000 0.000 0.316 56 F C -1.323 174.147 175.800 -0.550 0.000 1.164 56 F CA -1.080 56.656 58.000 -0.440 0.000 0.924 56 F CB 0.523 39.414 39.000 -0.181 0.000 1.348 56 F HN 0.601 nan 8.300 nan 0.000 0.467 57 K N 0.049 120.420 120.400 -0.048 0.000 2.426 57 K HA 0.882 5.202 4.320 -0.000 0.000 0.251 57 K C -2.098 174.574 176.600 0.121 0.000 0.941 57 K CA -0.594 55.663 56.287 -0.049 0.000 0.808 57 K CB 1.769 34.238 32.500 -0.052 0.000 1.265 57 K HN 1.079 nan 8.250 nan 0.000 0.432 58 V N 2.159 122.149 119.914 0.126 0.000 2.447 58 V HA 0.341 4.461 4.120 -0.000 0.000 0.292 58 V C 0.061 176.225 176.094 0.117 0.000 1.021 58 V CA -1.428 60.956 62.300 0.140 0.000 0.850 58 V CB 1.131 33.064 31.823 0.182 0.000 1.005 58 V HN 0.787 nan 8.190 nan 0.000 0.426 59 K N 4.225 124.674 120.400 0.082 0.000 2.344 59 K HA 0.193 4.513 4.320 -0.000 0.000 0.260 59 K C -2.422 174.229 176.600 0.086 0.000 0.988 59 K CA -0.978 55.350 56.287 0.069 0.000 0.909 59 K CB -0.136 32.393 32.500 0.048 0.000 0.968 59 K HN 0.632 nan 8.250 nan 0.000 0.505 60 P HA -0.003 nan 4.420 nan 0.000 0.264 60 P C -0.149 177.190 177.300 0.065 0.000 1.179 60 P CA 0.664 63.816 63.100 0.087 0.000 0.763 60 P CB -0.031 31.709 31.700 0.066 0.000 0.806 61 N N -0.999 117.739 118.700 0.063 0.000 2.690 61 N HA -0.199 4.541 4.740 -0.000 0.000 0.249 61 N C 0.717 176.249 175.510 0.036 0.000 1.125 61 N CA 0.967 54.042 53.050 0.042 0.000 0.794 61 N CB -1.162 37.345 38.487 0.033 0.000 1.152 61 N HN 0.615 nan 8.380 nan 0.000 0.571 62 G N -0.714 108.114 108.800 0.046 0.000 2.547 62 G HA2 0.575 4.535 3.960 -0.000 0.000 0.291 62 G HA3 0.575 4.535 3.960 -0.000 0.000 0.291 62 G C -0.400 174.518 174.900 0.031 0.000 1.211 62 G CA -0.241 44.882 45.100 0.039 0.000 0.950 62 G HN 0.117 nan 8.290 nan 0.000 0.504 63 Q N -1.344 118.467 119.800 0.018 0.000 2.484 63 Q HA 0.564 4.904 4.340 -0.000 0.000 0.285 63 Q C -1.341 174.645 176.000 -0.024 0.000 1.097 63 Q CA -0.761 55.041 55.803 -0.001 0.000 0.802 63 Q CB 2.609 31.342 28.738 -0.009 0.000 1.444 63 Q HN 0.482 nan 8.270 nan 0.000 0.429 64 Q N 0.430 120.188 119.800 -0.071 0.000 2.295 64 Q HA 0.354 4.694 4.340 -0.000 0.000 0.268 64 Q C -1.720 174.159 176.000 -0.201 0.000 1.010 64 Q CA -0.443 55.267 55.803 -0.154 0.000 0.856 64 Q CB 2.072 30.656 28.738 -0.256 0.000 1.349 64 Q HN 0.687 nan 8.270 nan 0.000 0.412 65 T N 1.531 115.977 114.554 -0.179 0.000 2.875 65 T HA 0.785 5.135 4.350 -0.000 0.000 0.284 65 T C -0.196 174.373 174.700 -0.218 0.000 0.995 65 T CA -0.692 61.309 62.100 -0.165 0.000 1.060 65 T CB 0.603 69.410 68.868 -0.101 0.000 0.967 65 T HN 0.503 nan 8.240 nan 0.000 0.476 66 L N 1.085 122.184 121.223 -0.206 0.000 2.362 66 L HA 0.812 5.152 4.340 -0.000 0.000 0.271 66 L C 0.539 177.337 176.870 -0.120 0.000 1.002 66 L CA -1.394 53.333 54.840 -0.189 0.000 0.818 66 L CB 1.729 43.655 42.059 -0.221 0.000 1.298 66 L HN 0.930 nan 8.230 nan 0.000 0.420 67 R N 2.978 123.434 120.500 -0.074 0.000 2.338 67 R HA 0.770 5.110 4.340 -0.000 0.000 0.317 67 R C -0.820 175.478 176.300 -0.004 0.000 0.968 67 R CA -0.357 55.718 56.100 -0.041 0.000 0.849 67 R CB 0.744 31.031 30.300 -0.023 0.000 1.128 67 R HN 0.663 nan 8.270 nan 0.000 0.448 68 I N 3.380 123.965 120.570 0.025 0.000 2.306 68 I HA 0.449 4.619 4.170 -0.000 0.000 0.288 68 I C 0.937 177.195 176.117 0.234 0.000 1.036 68 I CA -0.344 61.021 61.300 0.108 0.000 1.221 68 I CB 1.134 39.219 38.000 0.142 0.000 1.385 68 I HN 0.782 nan 8.210 nan 0.000 0.472 69 I N 5.565 126.218 120.570 0.138 0.000 3.276 69 I HA 0.440 4.610 4.170 -0.000 0.000 0.306 69 I C 0.423 176.554 176.117 0.023 0.000 1.060 69 I CA -0.555 60.824 61.300 0.131 0.000 1.133 69 I CB 1.017 39.051 38.000 0.056 0.000 1.473 69 I HN 0.720 nan 8.210 nan 0.000 0.649 75 L N 0.318 121.484 121.223 -0.095 0.000 2.333 75 L HA 0.973 5.313 4.340 -0.000 0.000 0.263 75 L C -2.153 174.710 176.870 -0.012 0.000 1.014 75 L CA -2.137 52.660 54.840 -0.073 0.000 0.820 75 L CB 0.531 42.488 42.059 -0.171 0.000 1.352 75 L HN 0.223 nan 8.230 nan 0.000 0.421 76 P HA 0.345 nan 4.420 nan 0.000 0.257 76 P C 0.477 177.833 177.300 0.092 0.000 1.162 76 P CA 1.098 64.226 63.100 0.046 0.000 0.762 76 P CB 0.217 31.943 31.700 0.043 0.000 0.753 77 K N 0.419 120.853 120.400 0.057 0.000 2.413 77 K HA 0.298 4.618 4.320 -0.000 0.000 0.204 77 K C 1.115 177.716 176.600 0.002 0.000 1.041 77 K CA 0.857 57.182 56.287 0.063 0.000 1.082 77 K CB -0.718 31.817 32.500 0.058 0.000 0.871 77 K HN 0.524 nan 8.250 nan 0.000 0.535 78 D N -0.171 120.218 120.400 -0.019 0.000 2.379 78 D HA 0.434 5.074 4.640 -0.000 0.000 0.208 78 D C 0.866 177.103 176.300 -0.105 0.000 1.065 78 D CA 1.222 55.190 54.000 -0.054 0.000 0.848 78 D CB 0.051 40.828 40.800 -0.039 0.000 0.949 78 D HN 0.789 nan 8.370 nan 0.000 0.509 79 K N -0.136 120.202 120.400 -0.103 0.000 2.617 79 K HA 0.602 4.922 4.320 -0.000 0.000 0.293 79 K C -1.065 175.465 176.600 -0.117 0.000 1.034 79 K CA -0.598 55.587 56.287 -0.169 0.000 0.884 79 K CB 0.496 32.918 32.500 -0.130 0.000 1.541 79 K HN 0.274 nan 8.250 nan 0.000 0.409 80 E N 0.815 120.923 120.200 -0.154 0.000 2.374 80 E HA 0.565 4.915 4.350 -0.000 0.000 0.260 80 E C -0.225 176.379 176.600 0.006 0.000 1.101 80 E CA -0.154 56.221 56.400 -0.041 0.000 0.907 80 E CB 1.331 31.000 29.700 -0.051 0.000 1.014 80 E HN 0.719 nan 8.360 nan 0.000 0.427 81 S N -0.567 115.178 115.700 0.075 0.000 2.556 81 S HA 0.552 5.022 4.470 -0.000 0.000 0.271 81 S C -0.506 173.963 174.600 -0.218 0.000 1.135 81 S CA -1.043 57.099 58.200 -0.097 0.000 0.858 81 S CB 1.107 64.220 63.200 -0.145 0.000 1.114 81 S HN 0.265 nan 8.310 nan 0.000 0.468 82 V N 0.058 119.635 119.914 -0.563 0.000 3.096 82 V HA 0.819 4.939 4.120 -0.000 0.000 0.319 82 V C -1.210 174.144 176.094 -1.233 0.000 1.082 82 V CA -0.822 61.017 62.300 -0.768 0.000 1.022 82 V CB 0.253 31.617 31.823 -0.766 0.000 1.103 82 V HN 0.996 nan 8.190 nan 0.000 0.455 83 Y N -1.874 118.136 120.300 -0.483 0.000 2.592 83 Y HA 0.455 5.005 4.550 -0.000 0.000 0.334 83 Y C -1.140 174.533 175.900 -0.379 0.000 1.136 83 Y CA -0.860 57.012 58.100 -0.381 0.000 1.042 83 Y CB 1.442 39.787 38.460 -0.191 0.000 1.325 83 Y HN 0.669 nan 8.280 nan 0.000 0.457 84 W N 3.667 124.988 121.300 0.035 0.000 2.335 84 W HA 0.524 5.184 4.660 -0.000 0.000 0.306 84 W C -0.617 175.847 176.519 -0.091 0.000 1.216 84 W CA -0.518 56.798 57.345 -0.048 0.000 1.237 84 W CB 0.923 30.352 29.460 -0.051 0.000 1.243 84 W HN 0.220 nan 8.180 nan 0.000 0.493 85 L N 5.898 127.223 121.223 0.170 0.000 2.276 85 L HA 0.398 4.738 4.340 -0.000 0.000 0.286 85 L C -0.510 176.257 176.870 -0.172 0.000 1.061 85 L CA -0.189 54.639 54.840 -0.019 0.000 0.807 85 L CB 0.228 42.299 42.059 0.021 0.000 1.177 85 L HN 0.356 nan 8.230 nan 0.000 0.429 86 N N 6.083 124.487 118.700 -0.494 0.000 2.284 86 N HA 0.455 5.195 4.740 -0.000 0.000 0.300 86 N C -1.587 173.505 175.510 -0.696 0.000 1.047 86 N CA -0.493 52.062 53.050 -0.825 0.000 0.821 86 N CB 2.676 40.095 38.487 -1.779 0.000 1.337 86 N HN 0.559 nan 8.380 nan 0.000 0.482 87 L N 2.236 123.225 121.223 -0.390 0.000 2.372 87 L HA 0.313 4.653 4.340 -0.000 0.000 0.274 87 L C -1.070 175.786 176.870 -0.023 0.000 0.988 87 L CA -0.569 54.197 54.840 -0.123 0.000 0.833 87 L CB 1.853 43.898 42.059 -0.023 0.000 1.236 87 L HN 0.499 nan 8.230 nan 0.000 0.410 88 Q N 3.509 123.392 119.800 0.138 0.000 2.341 88 Q HA 0.302 4.642 4.340 -0.000 0.000 0.268 88 Q C -1.005 175.064 176.000 0.116 0.000 1.013 88 Q CA -0.614 55.298 55.803 0.181 0.000 0.798 88 Q CB 1.542 30.489 28.738 0.347 0.000 1.253 88 Q HN 0.633 nan 8.270 nan 0.000 0.457 89 D N 2.952 123.403 120.400 0.086 0.000 2.312 89 D HA 0.348 4.988 4.640 -0.000 0.000 0.248 89 D C -0.523 175.884 176.300 0.178 0.000 1.086 89 D CA -0.307 53.756 54.000 0.105 0.000 0.948 89 D CB 0.882 41.719 40.800 0.061 0.000 1.162 89 D HN 0.590 nan 8.370 nan 0.000 0.446 90 I N 0.870 121.572 120.570 0.220 0.000 2.495 90 I HA 0.246 4.416 4.170 -0.000 0.000 0.277 90 I C -2.404 173.757 176.117 0.074 0.000 1.045 90 I CA -2.190 59.197 61.300 0.145 0.000 1.135 90 I CB 1.667 39.726 38.000 0.099 0.000 1.241 90 I HN 0.120 nan 8.210 nan 0.000 0.469 91 P HA 0.157 nan 4.420 nan 0.000 0.269 91 P C -2.461 174.642 177.300 -0.328 0.000 1.217 91 P CA -0.886 62.001 63.100 -0.354 0.000 0.783 91 P CB -0.318 31.332 31.700 -0.083 0.000 0.898 92 P HA 0.204 nan 4.420 nan 0.000 0.275 92 P C -0.536 176.676 177.300 -0.147 0.000 1.228 92 P CA -0.268 62.684 63.100 -0.246 0.000 0.786 92 P CB 0.316 31.861 31.700 -0.259 0.000 0.927 93 A N 3.023 125.790 122.820 -0.089 0.000 2.507 93 A HA 0.200 4.520 4.320 -0.000 0.000 0.235 93 A C -0.042 177.509 177.584 -0.056 0.000 1.070 93 A CA 0.017 52.019 52.037 -0.058 0.000 0.768 93 A CB -0.524 18.453 19.000 -0.039 0.000 1.011 93 A HN 0.566 nan 8.150 nan 0.000 0.502 94 L N 0.939 122.138 121.223 -0.040 0.000 2.295 94 L HA 0.531 4.871 4.340 -0.000 0.000 0.285 94 L C 0.967 177.823 176.870 -0.023 0.000 1.035 94 L CA -0.407 54.414 54.840 -0.033 0.000 0.806 94 L CB 1.351 43.395 42.059 -0.024 0.000 1.214 94 L HN 0.970 nan 8.230 nan 0.000 0.426 95 E N 2.845 123.032 120.200 -0.021 0.000 2.360 95 E HA 0.497 4.847 4.350 -0.000 0.000 0.269 95 E C 0.693 177.286 176.600 -0.011 0.000 1.022 95 E CA 0.205 56.596 56.400 -0.015 0.000 0.887 95 E CB 0.609 30.301 29.700 -0.013 0.000 0.990 95 E HN 0.982 nan 8.360 nan 0.000 0.426 96 G N 1.516 110.311 108.800 -0.009 0.000 2.682 96 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.256 96 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.256 96 G C 0.905 175.802 174.900 -0.006 0.000 1.333 96 G CA 0.764 45.860 45.100 -0.007 0.000 0.904 96 G HN 2.008 nan 8.290 nan 0.000 0.569 97 S N -0.595 115.103 115.700 -0.004 0.000 2.640 97 S HA 0.818 5.288 4.470 -0.000 0.000 0.262 97 S C 0.952 175.551 174.600 -0.002 0.000 1.232 97 S CA 0.771 58.970 58.200 -0.003 0.000 0.988 97 S CB 1.282 64.481 63.200 -0.001 0.000 1.034 97 S HN 2.897 nan 8.310 nan 0.000 0.569 98 G N -0.950 107.851 108.800 0.001 0.000 2.334 98 G HA2 0.288 4.248 3.960 -0.000 0.000 0.315 98 G HA3 0.288 4.248 3.960 -0.000 0.000 0.315 98 G C -1.828 173.075 174.900 0.005 0.000 1.284 98 G CA -0.653 44.449 45.100 0.003 0.000 0.985 98 G HN 0.785 nan 8.290 nan 0.000 0.504 99 I N 0.970 121.546 120.570 0.010 0.000 2.474 99 I HA 0.752 4.922 4.170 -0.000 0.000 0.294 99 I C 0.622 176.751 176.117 0.020 0.000 1.005 99 I CA -0.459 60.850 61.300 0.015 0.000 1.113 99 I CB 1.968 39.979 38.000 0.019 0.000 1.289 99 I HN 1.171 nan 8.210 nan 0.000 0.436 100 A N 5.527 128.360 122.820 0.023 0.000 2.342 100 A HA 0.856 5.176 4.320 -0.000 0.000 0.323 100 A C -0.978 176.642 177.584 0.060 0.000 1.125 100 A CA -0.616 51.441 52.037 0.032 0.000 0.785 100 A CB 1.197 20.202 19.000 0.008 0.000 1.221 100 A HN 0.425 nan 8.150 nan 0.000 0.463 101 V N 1.454 121.430 119.914 0.104 0.000 2.435 101 V HA 0.707 4.827 4.120 -0.000 0.000 0.290 101 V C 0.427 176.626 176.094 0.175 0.000 1.030 101 V CA -0.191 62.181 62.300 0.119 0.000 0.881 101 V CB 1.264 33.156 31.823 0.115 0.000 0.983 101 V HN 1.198 nan 8.190 nan 0.000 0.445 102 A N 6.000 128.894 122.820 0.123 0.000 2.330 102 A HA 0.863 5.183 4.320 -0.000 0.000 0.313 102 A C -0.963 176.667 177.584 0.077 0.000 1.124 102 A CA -0.527 51.590 52.037 0.132 0.000 0.774 102 A CB 0.931 19.997 19.000 0.109 0.000 1.198 102 A HN 0.793 nan 8.150 nan 0.000 0.465 103 L N 2.313 123.570 121.223 0.056 0.000 2.307 103 L HA 0.585 4.925 4.340 -0.000 0.000 0.284 103 L C 0.446 177.330 176.870 0.023 0.000 1.023 103 L CA -0.490 54.359 54.840 0.015 0.000 0.810 103 L CB 1.691 43.731 42.059 -0.032 0.000 1.231 103 L HN 0.797 nan 8.230 nan 0.000 0.423 104 R N 2.131 122.640 120.500 0.016 0.000 2.288 104 R HA 0.367 4.707 4.340 -0.000 0.000 0.326 104 R C -0.593 175.685 176.300 -0.038 0.000 0.959 104 R CA -0.370 55.735 56.100 0.009 0.000 0.834 104 R CB 1.332 31.653 30.300 0.035 0.000 1.157 104 R HN 0.726 nan 8.270 nan 0.000 0.470 105 T N 0.915 115.435 114.554 -0.058 0.000 2.829 105 T HA 0.370 4.720 4.350 -0.000 0.000 0.282 105 T C -0.266 174.362 174.700 -0.121 0.000 0.990 105 T CA -0.774 61.285 62.100 -0.069 0.000 1.028 105 T CB 1.735 70.581 68.868 -0.036 0.000 0.951 105 T HN 0.457 nan 8.240 nan 0.000 0.460 106 K N 3.264 123.587 120.400 -0.127 0.000 2.376 106 K HA 0.686 5.006 4.320 -0.000 0.000 0.257 106 K C -1.322 175.264 176.600 -0.022 0.000 0.939 106 K CA -0.893 55.290 56.287 -0.173 0.000 0.809 106 K CB 1.041 33.307 32.500 -0.390 0.000 1.121 106 K HN 0.687 nan 8.250 nan 0.000 0.425 107 L N 2.825 124.128 121.223 0.134 0.000 2.376 107 L HA 0.501 4.840 4.340 -0.000 0.000 0.258 107 L C -0.542 176.532 176.870 0.341 0.000 1.013 107 L CA -1.413 53.570 54.840 0.238 0.000 0.822 107 L CB 1.969 44.146 42.059 0.196 0.000 1.388 107 L HN 0.483 nan 8.230 nan 0.000 0.413 108 K N 2.085 122.602 120.400 0.196 0.000 2.298 108 K HA 0.387 4.707 4.320 -0.000 0.000 0.280 108 K C -0.837 175.678 176.600 -0.140 0.000 1.032 108 K CA -0.453 55.742 56.287 -0.152 0.000 0.958 108 K CB 1.519 33.809 32.500 -0.351 0.000 0.978 108 K HN 0.271 nan 8.250 nan 0.000 0.472 109 L N 4.370 125.437 121.223 -0.260 0.000 2.388 109 L HA 0.390 4.730 4.340 -0.000 0.000 0.267 109 L C -1.421 175.413 176.870 -0.059 0.000 0.995 109 L CA -0.410 54.422 54.840 -0.013 0.000 0.864 109 L CB 0.322 42.454 42.059 0.120 0.000 1.216 109 L HN 0.376 nan 8.230 nan 0.000 0.430 110 F N 4.231 124.301 119.950 0.199 0.000 2.384 110 F HA 0.391 4.918 4.527 -0.000 0.000 0.338 110 F C -0.445 175.537 175.800 0.304 0.000 1.103 110 F CA -0.072 58.035 58.000 0.177 0.000 1.157 110 F CB 0.998 40.043 39.000 0.075 0.000 1.167 110 F HN 0.418 nan 8.300 nan 0.000 0.529 111 Y N 3.152 123.659 120.300 0.344 0.000 2.341 111 Y HA 0.480 5.030 4.550 -0.000 0.000 0.338 111 Y C -0.579 175.431 175.900 0.183 0.000 0.965 111 Y CA -1.269 56.982 58.100 0.253 0.000 1.108 111 Y CB 1.066 39.632 38.460 0.176 0.000 1.180 111 Y HN 0.585 nan 8.280 nan 0.000 0.458 112 R N 8.256 128.540 120.500 -0.361 0.000 2.272 112 R HA 0.471 4.811 4.340 -0.000 0.000 0.323 112 R C -2.883 173.111 176.300 -0.509 0.000 1.002 112 R CA -2.069 53.858 56.100 -0.289 0.000 0.900 112 R CB 0.856 31.102 30.300 -0.090 0.000 1.151 112 R HN 0.441 nan 8.270 nan 0.000 0.507 113 P HA -0.014 nan 4.420 nan 0.000 0.267 113 P C 0.395 177.625 177.300 -0.117 0.000 1.201 113 P CA 0.342 63.323 63.100 -0.198 0.000 0.775 113 P CB 0.719 32.411 31.700 -0.012 0.000 0.854 114 K N 2.016 122.390 120.400 -0.043 0.000 2.127 114 K HA -0.238 4.082 4.320 -0.000 0.000 0.208 114 K C 2.110 178.703 176.600 -0.012 0.000 1.047 114 K CA 2.492 58.770 56.287 -0.014 0.000 0.927 114 K CB -1.875 30.636 32.500 0.019 0.000 0.716 114 K HN 0.577 nan 8.250 nan 0.000 0.450 115 A N 0.290 123.100 122.820 -0.016 0.000 1.978 115 A HA 0.232 4.552 4.320 -0.000 0.000 0.220 115 A C 2.681 180.257 177.584 -0.013 0.000 1.170 115 A CA 2.484 54.511 52.037 -0.016 0.000 0.636 115 A CB -0.684 18.300 19.000 -0.027 0.000 0.810 115 A HN 1.267 nan 8.150 nan 0.000 0.448 116 L N -1.767 119.438 121.223 -0.031 0.000 2.592 116 L HA 0.392 4.732 4.340 -0.000 0.000 0.227 116 L C 2.053 179.010 176.870 0.145 0.000 1.127 116 L CA 0.721 55.576 54.840 0.024 0.000 0.884 116 L CB -1.234 40.711 42.059 -0.190 0.000 1.065 116 L HN 0.332 nan 8.230 nan 0.000 0.457 117 L N 0.589 121.845 121.223 0.055 0.000 2.189 117 L HA -0.186 4.154 4.340 -0.000 0.000 0.214 117 L C 3.053 179.947 176.870 0.039 0.000 1.097 117 L CA 2.279 57.142 54.840 0.039 0.000 0.764 117 L CB -1.529 40.535 42.059 0.008 0.000 0.900 117 L HN 0.693 nan 8.230 nan 0.000 0.436 118 E N -0.539 119.692 120.200 0.051 0.000 2.112 118 E HA 0.169 4.519 4.350 -0.000 0.000 0.190 118 E C 1.452 178.058 176.600 0.011 0.000 0.979 118 E CA 0.913 57.331 56.400 0.029 0.000 0.814 118 E CB -0.553 29.165 29.700 0.031 0.000 0.762 118 E HN 0.501 nan 8.360 nan 0.000 0.460 123 A N 0.707 123.220 122.820 -0.512 0.000 2.238 123 A HA 0.491 4.810 4.320 -0.000 0.000 0.208 123 A C 2.031 179.472 177.584 -0.238 0.000 1.177 123 A CA 1.879 53.798 52.037 -0.197 0.000 0.804 123 A CB -0.230 18.793 19.000 0.039 0.000 0.823 123 A HN 1.213 nan 8.150 nan 0.000 0.482 124 E N 1.154 121.004 120.200 -0.583 0.000 2.130 124 E HA -0.191 4.159 4.350 -0.000 0.000 0.196 124 E C 0.711 177.079 176.600 -0.388 0.000 0.998 124 E CA 1.295 57.269 56.400 -0.709 0.000 0.806 124 E CB -0.809 28.524 29.700 -0.611 0.000 0.738 124 E HN 0.872 nan 8.360 nan 0.000 0.459 125 E N -1.106 118.934 120.200 -0.265 0.000 2.344 125 E HA 0.426 4.776 4.350 -0.000 0.000 0.270 125 E C 0.915 177.453 176.600 -0.104 0.000 1.021 125 E CA 0.212 56.550 56.400 -0.104 0.000 0.887 125 E CB 0.988 30.674 29.700 -0.025 0.000 0.997 125 E HN 0.492 nan 8.360 nan 0.000 0.429 126 G N 1.371 110.133 108.800 -0.064 0.000 2.316 126 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.203 126 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.203 126 G C 0.517 175.399 174.900 -0.030 0.000 0.999 126 G CA -0.324 44.760 45.100 -0.027 0.000 0.649 126 G HN 0.749 nan 8.290 nan 0.000 0.489 127 I N 2.105 122.616 120.570 -0.098 0.000 2.668 127 I HA 0.673 4.843 4.170 -0.000 0.000 0.285 127 I C 1.019 177.106 176.117 -0.050 0.000 1.168 127 I CA 0.628 61.872 61.300 -0.094 0.000 1.424 127 I CB 0.032 37.908 38.000 -0.207 0.000 1.377 127 I HN 0.447 nan 8.210 nan 0.000 0.560 128 S N 4.450 120.138 115.700 -0.020 0.000 2.592 128 S HA 0.656 5.126 4.470 -0.000 0.000 0.271 128 S C -0.141 174.451 174.600 -0.013 0.000 1.326 128 S CA -0.191 58.002 58.200 -0.011 0.000 1.024 128 S CB 1.244 64.444 63.200 0.001 0.000 0.921 128 S HN 0.886 nan 8.310 nan 0.000 0.527 129 L N 3.268 124.485 121.223 -0.009 0.000 2.445 129 L HA 0.349 4.689 4.340 -0.000 0.000 0.252 129 L C -0.399 176.469 176.870 -0.002 0.000 1.105 129 L CA 0.083 54.919 54.840 -0.007 0.000 0.943 129 L CB 0.294 42.349 42.059 -0.008 0.000 1.277 129 L HN 0.641 nan 8.230 nan 0.000 0.465 130 Q N 0.791 120.591 119.800 -0.000 0.000 2.212 130 Q HA 0.550 4.890 4.340 -0.000 0.000 0.238 130 Q C -0.408 175.593 176.000 0.002 0.000 0.955 130 Q CA -0.559 55.245 55.803 0.002 0.000 0.906 130 Q CB 1.882 30.622 28.738 0.004 0.000 1.215 130 Q HN 0.555 nan 8.270 nan 0.000 0.478 131 S N -0.189 115.513 115.700 0.003 0.000 2.578 131 S HA 0.690 5.160 4.470 -0.000 0.000 0.301 131 S C -0.953 173.649 174.600 0.003 0.000 1.091 131 S CA -0.612 57.590 58.200 0.003 0.000 1.032 131 S CB 0.875 64.076 63.200 0.002 0.000 1.064 131 S HN 0.460 nan 8.310 nan 0.000 0.508 132 R N 1.838 122.341 120.500 0.004 0.000 2.888 132 R HA 0.534 4.874 4.340 -0.000 0.000 0.266 132 R C -2.049 174.253 176.300 0.004 0.000 1.020 132 R CA -1.879 54.223 56.100 0.004 0.000 0.963 132 R CB 0.456 30.759 30.300 0.005 0.000 1.197 132 R HN 0.350 nan 8.270 nan 0.000 0.481 133 P HA -0.046 nan 4.420 nan 0.000 0.225 133 P C -0.228 177.074 177.300 0.003 0.000 1.148 133 P CA 0.928 64.030 63.100 0.003 0.000 0.779 133 P CB 0.326 32.028 31.700 0.003 0.000 0.780 134 D N -1.178 119.224 120.400 0.004 0.000 2.378 134 D HA 0.032 4.671 4.640 -0.000 0.000 0.222 134 D C 1.716 178.018 176.300 0.004 0.000 0.980 134 D CA 1.301 55.303 54.000 0.004 0.000 0.907 134 D CB -0.677 40.126 40.800 0.005 0.000 0.899 134 D HN 0.153 nan 8.370 nan 0.000 0.527 135 G N 0.618 109.420 108.800 0.003 0.000 2.162 135 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.260 135 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.260 135 G C 0.437 175.339 174.900 0.003 0.000 0.976 135 G CA -0.096 45.006 45.100 0.003 0.000 0.655 135 G HN 0.319 nan 8.290 nan 0.000 0.533 136 R N 0.481 120.983 120.500 0.004 0.000 2.349 136 R HA 0.543 4.883 4.340 -0.000 0.000 0.299 136 R C 0.221 176.523 176.300 0.004 0.000 1.027 136 R CA 0.351 56.454 56.100 0.004 0.000 0.958 136 R CB 1.139 31.442 30.300 0.005 0.000 1.047 136 R HN 0.205 nan 8.270 nan 0.000 0.468 137 T N 2.992 117.548 114.554 0.004 0.000 2.829 137 T HA 0.467 4.817 4.350 -0.000 0.000 0.282 137 T C -0.202 174.500 174.700 0.004 0.000 0.990 137 T CA -0.741 61.361 62.100 0.003 0.000 1.028 137 T CB 0.704 69.573 68.868 0.002 0.000 0.951 137 T HN 0.277 nan 8.240 nan 0.000 0.460 138 M N 4.316 123.918 119.600 0.004 0.000 2.456 138 M HA 0.458 4.938 4.480 -0.000 0.000 0.324 138 M C -0.872 175.429 176.300 0.003 0.000 1.124 138 M CA -1.043 54.260 55.300 0.005 0.000 0.959 138 M CB 1.501 34.106 32.600 0.007 0.000 1.692 138 M HN 0.574 nan 8.290 nan 0.000 0.444 139 L N 3.725 124.949 121.223 0.003 0.000 2.260 139 L HA 0.511 4.851 4.340 -0.000 0.000 0.289 139 L C -0.960 175.912 176.870 0.005 0.000 1.057 139 L CA -0.152 54.687 54.840 -0.003 0.000 0.811 139 L CB 0.784 42.839 42.059 -0.007 0.000 1.184 139 L HN 0.476 nan 8.230 nan 0.000 0.429 140 V N 4.346 124.262 119.914 0.004 0.000 2.540 140 V HA 0.381 4.501 4.120 -0.000 0.000 0.302 140 V C -0.043 176.066 176.094 0.025 0.000 1.035 140 V CA -0.936 61.374 62.300 0.017 0.000 0.873 140 V CB 1.664 33.496 31.823 0.015 0.000 0.992 140 V HN 0.686 nan 8.190 nan 0.000 0.428 141 N N 3.247 121.980 118.700 0.055 0.000 2.508 141 N HA 0.055 4.795 4.740 -0.000 0.000 0.253 141 N C 0.909 176.474 175.510 0.092 0.000 1.145 141 N CA 0.075 53.189 53.050 0.106 0.000 0.973 141 N CB 0.964 39.560 38.487 0.182 0.000 1.305 141 N HN 0.887 nan 8.380 nan 0.000 0.506 142 T N -0.832 113.766 114.554 0.074 0.000 3.273 142 T HA 0.102 4.452 4.350 -0.000 0.000 0.254 142 T C 0.854 175.599 174.700 0.075 0.000 1.002 142 T CA -0.507 61.626 62.100 0.056 0.000 0.913 142 T CB -0.470 68.418 68.868 0.033 0.000 1.056 142 T HN 0.406 nan 8.240 nan 0.000 0.576 143 T N -1.436 113.198 114.554 0.134 0.000 2.927 143 T HA 0.604 4.954 4.350 -0.000 0.000 0.286 143 T C -2.418 172.311 174.700 0.049 0.000 1.040 143 T CA -1.883 60.311 62.100 0.157 0.000 1.010 143 T CB 1.809 70.897 68.868 0.368 0.000 1.177 143 T HN -0.173 nan 8.240 nan 0.000 0.546 144 P HA 0.241 nan 4.420 nan 0.000 0.251 144 P C -0.747 176.271 177.300 -0.470 0.000 1.223 144 P CA 0.153 63.064 63.100 -0.315 0.000 0.796 144 P CB -0.161 31.238 31.700 -0.501 0.000 1.068 145 Y N -0.697 119.459 120.300 -0.239 0.000 2.419 145 Y HA 0.413 4.963 4.550 -0.000 0.000 0.328 145 Y C 0.916 176.394 175.900 -0.703 0.000 1.162 145 Y CA -1.276 56.528 58.100 -0.493 0.000 1.174 145 Y CB 0.683 38.738 38.460 -0.675 0.000 1.228 145 Y HN -0.333 nan 8.280 nan 0.000 0.473 146 I N 2.162 122.481 120.570 -0.418 0.000 2.472 146 I HA 0.195 4.365 4.170 -0.000 0.000 0.290 146 I C -0.826 174.939 176.117 -0.587 0.000 1.016 146 I CA 0.200 61.287 61.300 -0.356 0.000 1.348 146 I CB 0.330 38.261 38.000 -0.115 0.000 1.417 146 I HN 0.350 nan 8.210 nan 0.000 0.521 147 F N 3.867 123.806 119.950 -0.019 0.000 2.538 147 F HA 0.710 5.236 4.527 -0.000 0.000 0.325 147 F C 0.156 175.940 175.800 -0.027 0.000 1.066 147 F CA -0.847 57.128 58.000 -0.041 0.000 0.946 147 F CB 1.754 40.738 39.000 -0.026 0.000 1.199 147 F HN 0.362 nan 8.300 nan 0.000 0.473 148 A N 3.947 126.875 122.820 0.180 0.000 2.536 148 A HA 0.664 4.984 4.320 -0.000 0.000 0.329 148 A C -0.793 176.861 177.584 0.117 0.000 1.321 148 A CA -0.393 51.712 52.037 0.113 0.000 0.804 148 A CB -0.337 18.697 19.000 0.056 0.000 1.126 148 A HN 0.707 nan 8.150 nan 0.000 0.480 149 I N 2.361 122.994 120.570 0.105 0.000 2.325 149 I HA 0.292 4.462 4.170 -0.000 0.000 0.291 149 I C 1.436 177.589 176.117 0.059 0.000 1.019 149 I CA -0.116 61.229 61.300 0.074 0.000 1.302 149 I CB 1.835 39.862 38.000 0.045 0.000 1.401 149 I HN 0.653 nan 8.210 nan 0.000 0.485 150 G N 3.908 112.741 108.800 0.054 0.000 2.545 150 G HA2 0.316 4.276 3.960 -0.000 0.000 0.212 150 G HA3 0.316 4.276 3.960 -0.000 0.000 0.212 150 G C 0.517 175.435 174.900 0.030 0.000 1.144 150 G CA 0.752 45.876 45.100 0.041 0.000 0.813 150 G HN 0.700 nan 8.290 nan 0.000 0.531 151 S N -0.582 115.134 115.700 0.027 0.000 2.556 151 S HA 0.672 5.142 4.470 -0.000 0.000 0.271 151 S C -1.616 172.992 174.600 0.013 0.000 1.135 151 S CA -0.565 57.645 58.200 0.016 0.000 0.858 151 S CB 1.522 64.727 63.200 0.009 0.000 1.114 151 S HN -0.001 nan 8.310 nan 0.000 0.468 152 L N 2.987 124.215 121.223 0.008 0.000 2.265 152 L HA 0.600 4.940 4.340 -0.000 0.000 0.289 152 L C -0.538 176.332 176.870 -0.000 0.000 1.033 152 L CA -0.635 54.207 54.840 0.004 0.000 0.814 152 L CB 0.549 42.610 42.059 0.003 0.000 1.203 152 L HN 0.686 nan 8.230 nan 0.000 0.423 153 L N 3.519 124.741 121.223 -0.003 0.000 2.322 153 L HA 0.485 4.825 4.340 -0.000 0.000 0.279 153 L C 0.544 177.410 176.870 -0.007 0.000 1.036 153 L CA -0.728 54.108 54.840 -0.008 0.000 0.807 153 L CB 1.458 43.508 42.059 -0.015 0.000 1.226 153 L HN 0.594 nan 8.230 nan 0.000 0.433 154 D N 1.963 122.359 120.400 -0.008 0.000 2.772 154 D HA 0.046 4.686 4.640 -0.000 0.000 0.255 154 D C 1.520 177.815 176.300 -0.009 0.000 1.206 154 D CA 0.342 54.338 54.000 -0.007 0.000 1.126 154 D CB -0.516 40.280 40.800 -0.005 0.000 1.012 154 D HN 0.484 nan 8.370 nan 0.000 0.322 155 G N -1.110 107.685 108.800 -0.009 0.000 2.564 155 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.216 155 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.216 155 G C 0.852 175.743 174.900 -0.014 0.000 1.124 155 G CA 1.171 46.265 45.100 -0.010 0.000 0.764 155 G HN 0.710 nan 8.290 nan 0.000 0.550 156 N N -3.272 115.419 118.700 -0.015 0.000 2.466 156 N HA -0.080 4.660 4.740 -0.000 0.000 0.294 156 N C 1.070 176.569 175.510 -0.019 0.000 1.515 156 N CA 0.101 53.139 53.050 -0.020 0.000 2.960 156 N CB -0.693 37.781 38.487 -0.022 0.000 1.729 156 N HN 0.271 nan 8.380 nan 0.000 1.146 157 G N 1.622 110.414 108.800 -0.014 0.000 2.398 157 G HA2 0.454 4.414 3.960 -0.000 0.000 0.246 157 G HA3 0.454 4.414 3.960 -0.000 0.000 0.246 157 G C 0.258 175.152 174.900 -0.010 0.000 1.289 157 G CA 0.595 45.688 45.100 -0.012 0.000 0.869 157 G HN 0.458 nan 8.290 nan 0.000 0.543 158 K N -0.277 120.117 120.400 -0.009 0.000 2.455 158 K HA 0.533 4.853 4.320 -0.000 0.000 0.269 158 K C 0.411 177.009 176.600 -0.003 0.000 0.972 158 K CA 0.816 57.099 56.287 -0.006 0.000 0.938 158 K CB -0.239 32.259 32.500 -0.004 0.000 0.931 158 K HN 1.532 nan 8.250 nan 0.000 0.507 159 K N -0.071 120.329 120.400 -0.001 0.000 2.507 159 K HA 0.755 5.075 4.320 -0.000 0.000 0.251 159 K C 0.150 176.752 176.600 0.004 0.000 0.943 159 K CA -0.109 56.179 56.287 0.001 0.000 0.794 159 K CB 0.293 32.793 32.500 0.000 0.000 1.188 159 K HN 1.823 nan 8.250 nan 0.000 0.428 166 T N 0.439 115.005 114.554 0.021 0.000 3.032 166 T HA 0.574 4.924 4.350 -0.000 0.000 0.312 166 T C 0.140 174.856 174.700 0.027 0.000 1.078 166 T CA -0.106 62.008 62.100 0.024 0.000 1.028 166 T CB 1.312 70.195 68.868 0.026 0.000 1.091 166 T HN 0.177 nan 8.240 nan 0.000 0.457 167 T N 3.788 118.357 114.554 0.026 0.000 2.930 167 T HA 0.594 4.944 4.350 -0.000 0.000 0.306 167 T C 0.464 175.185 174.700 0.036 0.000 1.045 167 T CA 0.891 63.009 62.100 0.030 0.000 1.134 167 T CB 0.432 69.316 68.868 0.026 0.000 0.961 167 T HN 1.401 nan 8.240 nan 0.000 0.545 168 Q N -0.599 119.227 119.800 0.043 0.000 3.117 168 Q HA 0.261 4.600 4.340 -0.000 0.000 0.025 168 Q C 1.250 177.281 176.000 0.051 0.000 1.677 168 Q CA 1.107 56.941 55.803 0.051 0.000 0.231 168 Q CB -2.405 26.362 28.738 0.049 0.000 1.698 168 Q HN 2.380 nan 8.270 nan 0.000 0.319 169 K N -3.091 117.344 120.400 0.059 0.000 3.443 169 K HA 0.066 4.386 4.320 -0.000 0.000 0.323 169 K C 2.782 179.419 176.600 0.061 0.000 0.757 169 K CA 3.934 60.255 56.287 0.057 0.000 1.417 169 K CB -2.774 29.753 32.500 0.046 0.000 1.338 169 K HN 2.541 nan 8.250 nan 0.000 0.459 170 L N -0.467 120.791 121.223 0.058 0.000 2.249 170 L HA 0.717 5.057 4.340 -0.000 0.000 0.207 170 L C 3.598 180.514 176.870 0.078 0.000 1.090 170 L CA 2.255 57.132 54.840 0.062 0.000 0.802 170 L CB -1.376 40.710 42.059 0.046 0.000 0.947 170 L HN 1.701 nan 8.230 nan 0.000 0.453 171 L N -2.416 118.851 121.223 0.073 0.000 2.456 171 L HA 0.425 4.765 4.340 -0.000 0.000 0.224 171 L C 1.777 178.706 176.870 0.098 0.000 1.148 171 L CA 2.161 57.050 54.840 0.081 0.000 0.825 171 L CB -0.851 41.252 42.059 0.074 0.000 0.937 171 L HN 0.747 nan 8.230 nan 0.000 0.450 172 M N -0.378 119.282 119.600 0.099 0.000 3.269 172 M HA 0.564 5.044 4.480 -0.000 0.000 0.340 172 M C -0.333 176.026 176.300 0.099 0.000 1.662 172 M CA -0.900 54.465 55.300 0.107 0.000 0.547 172 M CB 0.549 33.209 32.600 0.101 0.000 1.449 172 M HN 0.289 nan 8.290 nan 0.000 0.459 173 F N 3.285 123.310 119.950 0.125 0.000 2.462 173 F HA 0.583 5.109 4.527 -0.000 0.000 0.354 173 F C 0.304 176.186 175.800 0.136 0.000 1.192 173 F CA -0.884 57.197 58.000 0.136 0.000 1.173 173 F CB -0.326 38.777 39.000 0.172 0.000 1.402 173 F HN 0.350 nan 8.300 nan 0.000 0.595 174 M N 3.171 122.818 119.600 0.079 0.000 2.232 174 M HA 0.235 4.715 4.480 -0.000 0.000 0.321 174 M C -2.337 173.998 176.300 0.059 0.000 1.101 174 M CA -2.643 52.682 55.300 0.042 0.000 1.181 174 M CB 0.232 32.836 32.600 0.008 0.000 1.432 174 M HN 0.238 nan 8.290 nan 0.000 0.457 175 P HA 0.191 nan 4.420 nan 0.000 0.267 175 P C 0.732 178.049 177.300 0.028 0.000 1.209 175 P CA 0.840 63.961 63.100 0.035 0.000 0.763 175 P CB 0.360 32.048 31.700 -0.020 0.000 0.816 176 G N 2.196 111.022 108.800 0.043 0.000 2.194 176 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.236 176 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.236 176 G C 0.043 174.961 174.900 0.030 0.000 0.987 176 G CA -0.378 44.739 45.100 0.028 0.000 0.635 176 G HN 0.463 nan 8.290 nan 0.000 0.520 177 D N 1.699 122.124 120.400 0.042 0.000 2.399 177 D HA 0.535 5.175 4.640 -0.000 0.000 0.241 177 D C 0.655 176.976 176.300 0.035 0.000 1.133 177 D CA 1.221 55.245 54.000 0.039 0.000 0.890 177 D CB 0.826 41.657 40.800 0.052 0.000 1.201 177 D HN 0.879 nan 8.370 nan 0.000 0.432 178 E N 0.436 120.653 120.200 0.028 0.000 2.199 178 E HA 0.596 4.946 4.350 -0.000 0.000 0.265 178 E C -1.131 175.482 176.600 0.022 0.000 0.882 178 E CA -0.819 55.594 56.400 0.022 0.000 0.759 178 E CB 1.566 31.276 29.700 0.017 0.000 1.148 178 E HN 0.251 nan 8.360 nan 0.000 0.412 179 V N 2.400 122.326 119.914 0.019 0.000 2.760 179 V HA 0.422 4.542 4.120 -0.000 0.000 0.309 179 V C -0.154 175.948 176.094 0.013 0.000 1.077 179 V CA -0.936 61.375 62.300 0.018 0.000 0.910 179 V CB 1.945 33.781 31.823 0.021 0.000 1.008 179 V HN 0.883 nan 8.190 nan 0.000 0.424 180 Q N 3.142 122.950 119.800 0.013 0.000 2.286 180 Q HA 0.655 4.995 4.340 -0.000 0.000 0.257 180 Q C -0.839 175.167 176.000 0.009 0.000 0.941 180 Q CA -0.222 55.587 55.803 0.010 0.000 0.912 180 Q CB 1.730 30.474 28.738 0.010 0.000 1.192 180 Q HN 0.835 nan 8.270 nan 0.000 0.410 181 V N -1.159 118.759 119.914 0.006 0.000 3.160 181 V HA 0.846 4.966 4.120 -0.000 0.000 0.310 181 V C -0.564 175.532 176.094 0.004 0.000 1.181 181 V CA -0.654 61.648 62.300 0.005 0.000 1.047 181 V CB 0.888 32.713 31.823 0.003 0.000 1.068 181 V HN 0.835 nan 8.190 nan 0.000 0.441 182 K N 0.263 120.665 120.400 0.003 0.000 2.276 182 K HA 0.567 4.886 4.320 -0.000 0.000 0.259 182 K C 1.249 177.849 176.600 0.001 0.000 1.001 182 K CA 0.166 56.454 56.287 0.002 0.000 0.927 182 K CB 0.087 32.588 32.500 0.002 0.000 0.969 182 K HN 1.979 nan 8.250 nan 0.000 0.490 183 G N 0.072 108.873 108.800 0.001 0.000 2.776 183 G HA2 -0.143 3.816 3.960 -0.000 0.000 0.209 183 G HA3 -0.143 3.816 3.960 -0.000 0.000 0.209 183 G C 0.850 175.749 174.900 -0.001 0.000 1.145 183 G CA 0.724 45.824 45.100 0.000 0.000 0.791 183 G HN 0.920 nan 8.290 nan 0.000 0.530 184 N N -0.289 118.410 118.700 -0.001 0.000 2.362 184 N HA 0.147 4.887 4.740 -0.000 0.000 0.211 184 N C -0.021 175.488 175.510 -0.002 0.000 1.170 184 N CA -0.330 52.719 53.050 -0.002 0.000 0.828 184 N CB 0.467 38.953 38.487 -0.002 0.000 1.034 184 N HN 0.069 nan 8.380 nan 0.000 0.475 188 V N -1.334 118.609 119.914 0.047 0.000 2.808 188 V HA 0.655 4.775 4.120 -0.000 0.000 0.308 188 V C -1.235 174.908 176.094 0.082 0.000 1.099 188 V CA -0.891 61.439 62.300 0.049 0.000 0.920 188 V CB 2.155 33.991 31.823 0.022 0.000 1.014 188 V HN 0.752 nan 8.190 nan 0.000 0.425 189 D N 3.116 123.545 120.400 0.049 0.000 2.365 189 D HA 0.363 5.003 4.640 -0.000 0.000 0.237 189 D C -0.381 175.982 176.300 0.106 0.000 1.190 189 D CA 0.570 54.600 54.000 0.051 0.000 0.867 189 D CB 1.683 42.492 40.800 0.015 0.000 1.050 189 D HN 0.738 nan 8.370 nan 0.000 0.491 190 S N 3.318 119.140 115.700 0.203 0.000 2.502 190 S HA 0.378 4.848 4.470 -0.000 0.000 0.304 190 S C -0.185 174.543 174.600 0.214 0.000 1.097 190 S CA -0.821 57.508 58.200 0.215 0.000 1.045 190 S CB 0.794 64.138 63.200 0.242 0.000 1.019 190 S HN 0.349 nan 8.310 nan 0.000 0.481 191 L N 6.233 127.541 121.223 0.142 0.000 2.477 191 L HA 0.216 4.556 4.340 -0.000 0.000 0.272 191 L C 1.211 178.141 176.870 0.099 0.000 1.157 191 L CA -0.285 54.619 54.840 0.106 0.000 0.889 191 L CB -0.002 42.094 42.059 0.061 0.000 1.158 191 L HN 0.782 nan 8.230 nan 0.000 0.473 192 N N 1.607 120.379 118.700 0.119 0.000 2.327 192 N HA 0.025 4.765 4.740 -0.000 0.000 0.257 192 N C -0.133 175.401 175.510 0.040 0.000 1.281 192 N CA -0.944 52.164 53.050 0.097 0.000 0.942 192 N CB 0.820 39.400 38.487 0.156 0.000 1.199 192 N HN 0.426 nan 8.380 nan 0.000 0.532 193 D N -1.180 119.227 120.400 0.011 0.000 2.384 193 D HA -0.109 4.531 4.640 -0.000 0.000 0.222 193 D C 0.292 176.519 176.300 -0.123 0.000 0.976 193 D CA 1.166 55.117 54.000 -0.083 0.000 0.915 193 D CB -0.264 40.468 40.800 -0.112 0.000 0.896 193 D HN 0.510 nan 8.370 nan 0.000 0.523 194 Y N -0.583 119.702 120.300 -0.026 0.000 2.485 194 Y HA 0.278 4.828 4.550 -0.000 0.000 0.260 194 Y C 1.672 177.562 175.900 -0.018 0.000 1.173 194 Y CA 0.023 58.111 58.100 -0.020 0.000 1.252 194 Y CB 0.783 39.237 38.460 -0.011 0.000 1.123 194 Y HN 0.003 nan 8.280 nan 0.000 0.524 195 G N 0.336 109.190 108.800 0.091 0.000 2.160 195 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.251 195 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.251 195 G C -0.144 174.800 174.900 0.074 0.000 1.008 195 G CA 0.410 45.546 45.100 0.060 0.000 0.724 195 G HN 0.527 nan 8.290 nan 0.000 0.514 196 E N 0.242 120.499 120.200 0.095 0.000 2.151 196 E HA 0.752 5.102 4.350 -0.000 0.000 0.275 196 E C 0.462 177.103 176.600 0.068 0.000 0.936 196 E CA -0.766 55.674 56.400 0.067 0.000 0.777 196 E CB 0.947 30.678 29.700 0.053 0.000 1.108 196 E HN 0.756 nan 8.360 nan 0.000 0.401 197 L N 1.953 123.204 121.223 0.046 0.000 2.485 197 L HA 0.219 4.559 4.340 -0.000 0.000 0.275 197 L C 0.591 177.474 176.870 0.022 0.000 1.207 197 L CA 0.402 55.270 54.840 0.048 0.000 0.855 197 L CB 0.591 42.664 42.059 0.023 0.000 1.114 197 L HN 0.710 nan 8.230 nan 0.000 0.485 198 Q N 1.253 121.079 119.800 0.043 0.000 2.289 198 Q HA 0.282 4.622 4.340 -0.000 0.000 0.270 198 Q C -0.658 175.136 176.000 -0.345 0.000 1.038 198 Q CA -0.697 55.025 55.803 -0.136 0.000 0.812 198 Q CB 2.526 31.242 28.738 -0.037 0.000 1.300 198 Q HN 0.708 nan 8.270 nan 0.000 0.427 199 T N -1.215 113.037 114.554 -0.503 0.000 2.913 199 T HA 0.544 4.894 4.350 -0.000 0.000 0.297 199 T C -0.674 173.571 174.700 -0.758 0.000 1.029 199 T CA -0.167 61.682 62.100 -0.418 0.000 1.104 199 T CB 0.545 69.255 68.868 -0.262 0.000 0.964 199 T HN 0.499 nan 8.240 nan 0.000 0.532 200 W N 0.270 121.541 121.300 -0.049 0.000 3.405 200 W HA 0.363 5.023 4.660 -0.000 0.000 0.329 200 W C -0.582 175.900 176.519 -0.060 0.000 1.142 200 W CA -1.016 56.296 57.345 -0.057 0.000 1.235 200 W CB 1.418 30.832 29.460 -0.076 0.000 1.341 200 W HN 0.652 nan 8.180 nan 0.000 0.481 201 T N 5.701 120.362 114.554 0.178 0.000 2.784 201 T HA 0.177 4.527 4.350 -0.000 0.000 0.291 201 T C 0.544 175.292 174.700 0.081 0.000 0.942 201 T CA -0.182 61.973 62.100 0.092 0.000 1.161 201 T CB -0.056 68.850 68.868 0.063 0.000 0.885 201 T HN 0.353 nan 8.240 nan 0.000 0.534 202 I N 1.130 121.721 120.570 0.035 0.000 3.210 202 I HA 0.434 4.604 4.170 -0.000 0.000 0.316 202 I C 0.600 176.712 176.117 -0.008 0.000 1.067 202 I CA -1.151 60.145 61.300 -0.006 0.000 1.047 202 I CB 0.031 38.007 38.000 -0.042 0.000 1.352 202 I HN 0.904 nan 8.210 nan 0.000 0.565 203 N N 1.398 120.084 118.700 -0.023 0.000 2.681 203 N HA -0.166 4.574 4.740 -0.000 0.000 0.259 203 N C -0.832 174.676 175.510 -0.003 0.000 1.066 203 N CA 0.461 53.504 53.050 -0.013 0.000 0.717 203 N CB -0.309 38.173 38.487 -0.009 0.000 0.885 203 N HN 0.646 nan 8.380 nan 0.000 0.547 204 K N 0.000 120.398 120.400 -0.003 0.000 2.780 204 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 204 K CA 0.000 56.290 56.287 0.005 0.000 0.838 204 K CB 0.000 32.506 32.500 0.011 0.000 1.064 204 K HN 0.000 nan 8.250 nan 0.000 0.543