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 1eop_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLRSDLINAL YDENQKYDVC GIISAEGKIY PLGSDTKVLS TIFELFSRPI DATA SEQUENCE INKIAEKHGY IVEEPKQQNH YPDFTLYKPS EPNKKIAIDI KTTYTNKENE DATA SEQUENCE KIKFTLGGYT SFIRNNTKNI VYPFDQYIAH WIIGYVYTRV ATXXXSLKTY DATA SEQUENCE NINELNEIPK PYKGVKVFLQ DKWVIAGDLA GSGNTTNIGS IHAHYKDFVE DATA SEQUENCE GKGIFDSEDE FLDYWRNYER TSQLRNDKYN NISEYRNWIY RGRK 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.507 174.600 -0.155 0.000 1.055 2 S CA 0.000 58.230 58.200 0.051 0.000 1.107 2 S CB 0.000 63.209 63.200 0.016 0.000 0.593 3 L N 1.575 122.553 121.223 -0.409 0.000 1.997 3 L HA -0.014 4.346 4.340 0.032 0.000 0.216 3 L C 2.707 179.378 176.870 -0.332 0.000 1.074 3 L CA 2.601 57.017 54.840 -0.707 0.000 0.763 3 L CB -0.751 41.009 42.059 -0.498 0.000 0.890 3 L HN 0.857 nan 8.230 nan 0.000 0.434 4 R N -0.703 119.665 120.500 -0.221 0.000 2.082 4 R HA -0.175 4.184 4.340 0.032 0.000 0.234 4 R C 2.420 178.520 176.300 -0.332 0.000 1.136 4 R CA 2.008 57.879 56.100 -0.382 0.000 0.935 4 R CB -0.436 29.556 30.300 -0.512 0.000 0.842 4 R HN 0.672 nan 8.270 nan 0.000 0.430 5 S N -0.146 115.414 115.700 -0.233 0.000 2.419 5 S HA -0.114 4.375 4.470 0.032 0.000 0.233 5 S C 1.317 175.816 174.600 -0.168 0.000 1.016 5 S CA 1.427 59.514 58.200 -0.188 0.000 0.974 5 S CB -0.179 62.954 63.200 -0.112 0.000 0.786 5 S HN 0.334 nan 8.310 nan 0.000 0.492 6 D N 1.327 121.638 120.400 -0.148 0.000 2.091 6 D HA 0.060 4.720 4.640 0.032 0.000 0.199 6 D C 1.862 178.069 176.300 -0.155 0.000 0.980 6 D CA 0.547 54.486 54.000 -0.102 0.000 0.831 6 D CB -0.462 40.316 40.800 -0.037 0.000 0.987 6 D HN 0.183 nan 8.370 nan 0.000 0.460 7 L N 0.962 122.065 121.223 -0.200 0.000 1.990 7 L HA -0.171 4.188 4.340 0.032 0.000 0.213 7 L C 2.167 178.877 176.870 -0.267 0.000 1.072 7 L CA 1.470 56.184 54.840 -0.210 0.000 0.755 7 L CB -0.813 41.130 42.059 -0.194 0.000 0.889 7 L HN 0.160 nan 8.230 nan 0.000 0.432 8 I N -0.609 119.753 120.570 -0.346 0.000 2.091 8 I HA -0.373 3.817 4.170 0.032 0.000 0.239 8 I C 2.155 177.902 176.117 -0.618 0.000 1.061 8 I CA 1.616 62.601 61.300 -0.525 0.000 1.317 8 I CB -0.617 37.068 38.000 -0.524 0.000 1.031 8 I HN 0.369 nan 8.210 nan 0.000 0.401 9 N N 0.937 119.413 118.700 -0.373 0.000 2.272 9 N HA -0.150 4.610 4.740 0.032 0.000 0.185 9 N C 1.779 177.231 175.510 -0.098 0.000 1.014 9 N CA 1.608 54.547 53.050 -0.185 0.000 0.870 9 N CB -0.213 38.230 38.487 -0.073 0.000 0.975 9 N HN 0.426 nan 8.380 nan 0.000 0.433 10 A N 0.998 123.738 122.820 -0.134 0.000 1.898 10 A HA 0.048 4.388 4.320 0.032 0.000 0.214 10 A C 2.337 179.875 177.584 -0.077 0.000 1.183 10 A CA 0.508 52.490 52.037 -0.092 0.000 0.622 10 A CB -0.580 18.352 19.000 -0.113 0.000 0.824 10 A HN 0.169 nan 8.150 nan 0.000 0.444 11 L N -1.341 119.804 121.223 -0.130 0.000 2.191 11 L HA -0.194 4.165 4.340 0.032 0.000 0.212 11 L C 2.476 179.416 176.870 0.117 0.000 1.103 11 L CA 0.932 55.736 54.840 -0.061 0.000 0.769 11 L CB -0.545 41.415 42.059 -0.165 0.000 0.908 11 L HN 0.400 nan 8.230 nan 0.000 0.438 12 Y N 0.248 120.541 120.300 -0.013 0.000 2.134 12 Y HA -0.238 4.332 4.550 0.034 0.000 0.283 12 Y C 2.663 178.589 175.900 0.043 0.000 1.108 12 Y CA 0.904 59.014 58.100 0.017 0.000 1.096 12 Y CB -1.112 37.353 38.460 0.009 0.000 1.005 12 Y HN 0.323 nan 8.280 nan 0.000 0.487 13 D N 0.443 120.970 120.400 0.212 0.000 2.182 13 D HA -0.242 4.417 4.640 0.032 0.000 0.201 13 D C 1.710 178.073 176.300 0.105 0.000 0.986 13 D CA 1.806 55.883 54.000 0.128 0.000 0.847 13 D CB 0.007 40.858 40.800 0.085 0.000 0.942 13 D HN 0.427 nan 8.370 nan 0.000 0.467 14 E N 0.691 120.932 120.200 0.070 0.000 2.112 14 E HA -0.147 4.223 4.350 0.032 0.000 0.190 14 E C 1.798 178.539 176.600 0.234 0.000 0.979 14 E CA 1.263 57.665 56.400 0.004 0.000 0.814 14 E CB -0.427 29.196 29.700 -0.128 0.000 0.762 14 E HN 0.341 nan 8.360 nan 0.000 0.460 15 N N -0.841 118.061 118.700 0.337 0.000 2.446 15 N HA -0.083 4.676 4.740 0.032 0.000 0.179 15 N C 1.728 177.416 175.510 0.296 0.000 1.054 15 N CA 1.387 54.718 53.050 0.467 0.000 0.905 15 N CB -0.089 38.694 38.487 0.493 0.000 0.973 15 N HN 0.231 nan 8.380 nan 0.000 0.448 16 Q N -0.456 119.482 119.800 0.230 0.000 2.389 16 Q HA 0.181 4.540 4.340 0.032 0.000 0.204 16 Q C 2.037 178.145 176.000 0.181 0.000 0.944 16 Q CA 1.472 57.373 55.803 0.163 0.000 0.908 16 Q CB -0.808 27.995 28.738 0.108 0.000 1.002 16 Q HN 0.661 nan 8.270 nan 0.000 0.493 17 K N -1.250 119.310 120.400 0.267 0.000 2.399 17 K HA 0.378 4.717 4.320 0.032 0.000 0.196 17 K C 0.376 177.236 176.600 0.433 0.000 1.117 17 K CA 0.248 56.726 56.287 0.317 0.000 0.965 17 K CB 0.269 32.978 32.500 0.348 0.000 0.983 17 K HN 0.653 nan 8.250 nan 0.000 0.531 18 Y N 1.219 121.618 120.300 0.165 0.000 2.361 18 Y HA 0.488 5.058 4.550 0.033 0.000 0.332 18 Y C -0.789 175.170 175.900 0.099 0.000 1.101 18 Y CA -1.433 56.762 58.100 0.159 0.000 1.137 18 Y CB 1.833 40.452 38.460 0.266 0.000 1.207 18 Y HN 0.143 nan 8.280 nan 0.000 0.463 19 D N 1.770 122.278 120.400 0.181 0.000 2.649 19 D HA 0.315 4.974 4.640 0.032 0.000 0.249 19 D C -1.030 175.335 176.300 0.107 0.000 1.112 19 D CA -0.435 53.656 54.000 0.150 0.000 0.850 19 D CB 2.449 43.320 40.800 0.118 0.000 1.399 19 D HN 0.113 nan 8.370 nan 0.000 0.503 20 V N 1.756 121.705 119.914 0.058 0.000 2.461 20 V HA 0.144 4.283 4.120 0.032 0.000 0.275 20 V C 1.251 177.391 176.094 0.076 0.000 1.047 20 V CA -0.408 61.899 62.300 0.011 0.000 0.955 20 V CB 0.881 32.624 31.823 -0.132 0.000 0.988 20 V HN 0.927 nan 8.190 nan 0.000 0.471 21 C N 1.987 121.317 119.300 0.050 0.000 3.255 21 C HA 0.791 5.271 4.460 0.032 0.000 0.282 21 C C 0.712 175.723 174.990 0.035 0.000 1.441 21 C CA -0.163 58.882 59.018 0.044 0.000 1.785 21 C CB -1.127 26.607 27.740 -0.010 0.000 2.583 21 C HN 1.160 nan 8.230 nan 0.000 0.615 22 G N 1.104 109.927 108.800 0.038 0.000 2.321 22 G HA2 0.404 4.383 3.960 0.032 0.000 0.298 22 G HA3 0.404 4.383 3.960 0.032 0.000 0.298 22 G C -1.288 173.655 174.900 0.072 0.000 1.385 22 G CA -0.283 44.857 45.100 0.066 0.000 0.856 22 G HN 0.927 nan 8.290 nan 0.000 0.584 23 I N -1.336 119.300 120.570 0.109 0.000 2.566 23 I HA 0.890 5.079 4.170 0.032 0.000 0.303 23 I C -0.342 175.881 176.117 0.177 0.000 0.983 23 I CA -1.145 60.219 61.300 0.108 0.000 1.235 23 I CB 1.969 40.010 38.000 0.067 0.000 1.386 23 I HN 0.647 nan 8.210 nan 0.000 0.494 24 I N 3.739 124.392 120.570 0.139 0.000 2.689 24 I HA 0.444 4.633 4.170 0.032 0.000 0.299 24 I C -0.059 176.141 176.117 0.140 0.000 1.059 24 I CA -0.425 60.965 61.300 0.150 0.000 1.055 24 I CB 2.283 40.340 38.000 0.096 0.000 1.243 24 I HN 0.943 nan 8.210 nan 0.000 0.425 25 S N 5.066 120.868 115.700 0.170 0.000 2.616 25 S HA 0.495 4.984 4.470 0.032 0.000 0.277 25 S C 0.959 175.608 174.600 0.082 0.000 1.234 25 S CA -0.146 58.136 58.200 0.136 0.000 1.028 25 S CB 1.776 65.096 63.200 0.200 0.000 0.988 25 S HN 0.804 nan 8.310 nan 0.000 0.522 26 A N 0.919 123.775 122.820 0.059 0.000 2.076 26 A HA -0.071 4.269 4.320 0.032 0.000 0.220 26 A C 1.711 179.319 177.584 0.040 0.000 1.160 26 A CA 1.525 53.588 52.037 0.043 0.000 0.653 26 A CB -0.767 18.252 19.000 0.032 0.000 0.801 26 A HN 0.902 nan 8.150 nan 0.000 0.455 27 E N -2.377 117.850 120.200 0.045 0.000 2.447 27 E HA 0.329 4.698 4.350 0.032 0.000 0.195 27 E C 1.302 177.920 176.600 0.029 0.000 1.028 27 E CA 0.660 57.081 56.400 0.035 0.000 0.876 27 E CB 0.344 30.064 29.700 0.034 0.000 0.885 27 E HN 0.640 nan 8.360 nan 0.000 0.500 28 G N -0.045 108.776 108.800 0.036 0.000 2.797 28 G HA2 -0.166 3.813 3.960 0.032 0.000 0.195 28 G HA3 -0.166 3.813 3.960 0.032 0.000 0.195 28 G C 0.096 174.999 174.900 0.006 0.000 1.026 28 G CA -0.681 44.431 45.100 0.021 0.000 0.759 28 G HN -0.054 nan 8.290 nan 0.000 0.475 29 K N 1.042 121.437 120.400 -0.009 0.000 2.448 29 K HA 0.465 4.805 4.320 0.032 0.000 0.278 29 K C 0.001 176.534 176.600 -0.113 0.000 1.009 29 K CA 0.227 56.443 56.287 -0.118 0.000 0.995 29 K CB 0.811 33.191 32.500 -0.200 0.000 0.917 29 K HN 0.415 nan 8.250 nan 0.000 0.481 30 I N 3.986 124.435 120.570 -0.202 0.000 2.406 30 I HA 0.183 4.372 4.170 0.032 0.000 0.290 30 I C -0.850 175.169 176.117 -0.164 0.000 0.999 30 I CA -0.961 60.310 61.300 -0.049 0.000 1.124 30 I CB 0.956 38.988 38.000 0.054 0.000 1.289 30 I HN 0.371 nan 8.210 nan 0.000 0.441 31 Y N 7.378 127.720 120.300 0.071 0.000 2.331 31 Y HA 0.388 4.958 4.550 0.032 0.000 0.338 31 Y C -2.005 173.950 175.900 0.092 0.000 0.976 31 Y CA -2.766 55.370 58.100 0.059 0.000 1.137 31 Y CB 0.597 39.066 38.460 0.015 0.000 1.172 31 Y HN 0.369 nan 8.280 nan 0.000 0.478 32 P HA 0.017 nan 4.420 nan 0.000 0.272 32 P C -0.417 176.961 177.300 0.130 0.000 1.243 32 P CA 0.074 63.306 63.100 0.221 0.000 0.803 32 P CB 1.263 33.152 31.700 0.315 0.000 0.974 33 L N -0.743 120.527 121.223 0.078 0.000 2.365 33 L HA 0.653 5.013 4.340 0.032 0.000 0.267 33 L C 1.265 178.142 176.870 0.013 0.000 1.033 33 L CA -0.789 54.063 54.840 0.020 0.000 0.802 33 L CB 0.921 42.965 42.059 -0.024 0.000 1.267 33 L HN 0.410 nan 8.230 nan 0.000 0.457 34 G N -1.023 107.762 108.800 -0.025 0.000 2.491 34 G HA2 0.380 4.359 3.960 0.032 0.000 0.327 34 G HA3 0.380 4.359 3.960 0.032 0.000 0.327 34 G C 0.287 175.164 174.900 -0.038 0.000 1.189 34 G CA -0.200 44.887 45.100 -0.022 0.000 0.956 34 G HN 0.648 nan 8.290 nan 0.000 0.491 35 S N -0.715 114.972 115.700 -0.022 0.000 2.660 35 S HA 0.110 4.600 4.470 0.032 0.000 0.227 35 S C 0.035 174.617 174.600 -0.031 0.000 0.948 35 S CA -0.185 58.004 58.200 -0.018 0.000 0.948 35 S CB -0.268 62.938 63.200 0.010 0.000 0.779 35 S HN 0.640 nan 8.310 nan 0.000 0.487 36 D N 0.411 120.782 120.400 -0.049 0.000 2.308 36 D HA 0.220 4.879 4.640 0.032 0.000 0.242 36 D C 0.640 176.919 176.300 -0.036 0.000 1.059 36 D CA -0.455 53.524 54.000 -0.035 0.000 0.830 36 D CB 1.402 42.184 40.800 -0.030 0.000 1.161 36 D HN -0.043 nan 8.370 nan 0.000 0.494 37 T N 1.934 116.512 114.554 0.041 0.000 2.684 37 T HA -0.354 4.015 4.350 0.032 0.000 0.259 37 T C 1.577 176.297 174.700 0.033 0.000 1.086 37 T CA 2.411 64.585 62.100 0.124 0.000 1.155 37 T CB -0.252 68.743 68.868 0.213 0.000 0.848 37 T HN 0.598 nan 8.240 nan 0.000 0.464 38 K N 0.379 120.785 120.400 0.009 0.000 2.032 38 K HA -0.135 4.204 4.320 0.032 0.000 0.209 38 K C 2.303 178.858 176.600 -0.075 0.000 1.048 38 K CA 1.671 57.949 56.287 -0.015 0.000 0.927 38 K CB -0.414 32.078 32.500 -0.013 0.000 0.712 38 K HN 0.244 nan 8.250 nan 0.000 0.441 39 V N 1.943 121.797 119.914 -0.101 0.000 2.252 39 V HA -0.299 3.841 4.120 0.032 0.000 0.249 39 V C 2.400 178.331 176.094 -0.271 0.000 1.056 39 V CA 1.920 64.128 62.300 -0.153 0.000 1.022 39 V CB -0.438 31.304 31.823 -0.135 0.000 0.641 39 V HN 0.336 nan 8.190 nan 0.000 0.445 40 L N 0.911 121.927 121.223 -0.345 0.000 2.046 40 L HA -0.167 4.192 4.340 0.032 0.000 0.208 40 L C 2.631 179.104 176.870 -0.662 0.000 1.077 40 L CA 1.930 56.380 54.840 -0.650 0.000 0.747 40 L CB -0.840 40.760 42.059 -0.765 0.000 0.896 40 L HN 0.566 nan 8.230 nan 0.000 0.432 41 S N -1.733 113.823 115.700 -0.240 0.000 2.507 41 S HA -0.105 4.384 4.470 0.032 0.000 0.235 41 S C 1.710 176.240 174.600 -0.117 0.000 0.988 41 S CA 1.253 59.416 58.200 -0.062 0.000 0.944 41 S CB -0.529 62.722 63.200 0.085 0.000 0.762 41 S HN 0.430 nan 8.310 nan 0.000 0.526 42 T N 1.662 116.100 114.554 -0.192 0.000 2.976 42 T HA 0.238 4.607 4.350 0.032 0.000 0.257 42 T C 1.543 176.131 174.700 -0.187 0.000 1.051 42 T CA 0.425 62.442 62.100 -0.139 0.000 1.141 42 T CB -0.308 68.488 68.868 -0.120 0.000 0.881 42 T HN 0.249 nan 8.240 nan 0.000 0.461 43 I N 1.696 122.045 120.570 -0.368 0.000 2.099 43 I HA -0.086 4.104 4.170 0.032 0.000 0.239 43 I C 1.790 177.742 176.117 -0.275 0.000 1.066 43 I CA 1.060 62.113 61.300 -0.412 0.000 1.324 43 I CB -0.959 36.609 38.000 -0.719 0.000 1.037 43 I HN 0.140 nan 8.210 nan 0.000 0.401 44 F N 0.362 120.143 119.950 -0.281 0.000 2.449 44 F HA -0.128 4.418 4.527 0.032 0.000 0.299 44 F C 2.411 178.084 175.800 -0.211 0.000 1.092 44 F CA 0.721 58.453 58.000 -0.447 0.000 1.446 44 F CB -0.935 37.484 39.000 -0.970 0.000 1.084 44 F HN 0.205 nan 8.300 nan 0.000 0.567 45 E N 0.144 120.375 120.200 0.052 0.000 2.075 45 E HA 0.031 4.401 4.350 0.032 0.000 0.190 45 E C 2.307 178.990 176.600 0.139 0.000 0.969 45 E CA 0.535 56.996 56.400 0.102 0.000 0.815 45 E CB -0.149 29.574 29.700 0.038 0.000 0.776 45 E HN 0.343 nan 8.360 nan 0.000 0.457 46 L N 0.146 121.429 121.223 0.100 0.000 2.313 46 L HA -0.039 4.320 4.340 0.032 0.000 0.214 46 L C 2.329 179.303 176.870 0.174 0.000 1.119 46 L CA 0.274 55.181 54.840 0.111 0.000 0.809 46 L CB -0.348 41.749 42.059 0.065 0.000 0.933 46 L HN 0.053 nan 8.230 nan 0.000 0.449 47 F N 0.999 120.972 119.950 0.038 0.000 2.128 47 F HA -0.150 4.397 4.527 0.032 0.000 0.295 47 F C 2.527 178.381 175.800 0.090 0.000 1.100 47 F CA 1.543 59.582 58.000 0.065 0.000 1.260 47 F CB -0.163 38.884 39.000 0.079 0.000 1.009 47 F HN -0.086 nan 8.300 nan 0.000 0.476 48 S N 0.543 116.260 115.700 0.029 0.000 2.406 48 S HA -0.106 4.383 4.470 0.032 0.000 0.228 48 S C 1.927 176.467 174.600 -0.101 0.000 1.020 48 S CA 0.769 58.935 58.200 -0.056 0.000 0.965 48 S CB -0.335 62.970 63.200 0.175 0.000 0.798 48 S HN 0.348 nan 8.310 nan 0.000 0.488 49 R N 1.277 121.819 120.500 0.070 0.000 2.133 49 R HA -0.160 4.199 4.340 0.032 0.000 0.245 49 R C -0.701 175.553 176.300 -0.075 0.000 1.137 49 R CA 2.015 58.176 56.100 0.101 0.000 0.947 49 R CB -1.795 28.663 30.300 0.263 0.000 0.865 49 R HN 0.359 nan 8.270 nan 0.000 0.437 50 P HA -0.125 nan 4.420 nan 0.000 0.217 50 P C 1.090 178.291 177.300 -0.165 0.000 1.150 50 P CA 1.270 64.303 63.100 -0.112 0.000 0.832 50 P CB -0.012 31.619 31.700 -0.116 0.000 0.787 51 I N -1.233 119.199 120.570 -0.230 0.000 2.193 51 I HA -0.176 4.013 4.170 0.032 0.000 0.240 51 I C 2.269 178.257 176.117 -0.215 0.000 1.084 51 I CA 1.249 62.414 61.300 -0.224 0.000 1.365 51 I CB -0.714 37.131 38.000 -0.257 0.000 1.064 51 I HN -0.163 nan 8.210 nan 0.000 0.410 52 I N 1.309 121.706 120.570 -0.288 0.000 2.399 52 I HA -0.309 3.880 4.170 0.032 0.000 0.254 52 I C 2.125 178.070 176.117 -0.286 0.000 1.146 52 I CA 1.700 62.781 61.300 -0.365 0.000 1.412 52 I CB -0.666 36.907 38.000 -0.711 0.000 1.076 52 I HN 0.407 nan 8.210 nan 0.000 0.432 53 N N 0.809 119.378 118.700 -0.219 0.000 2.395 53 N HA -0.091 4.668 4.740 0.032 0.000 0.175 53 N C 1.704 177.162 175.510 -0.087 0.000 1.029 53 N CA 0.774 53.746 53.050 -0.130 0.000 0.897 53 N CB 0.202 38.638 38.487 -0.085 0.000 0.991 53 N HN 0.141 nan 8.380 nan 0.000 0.441 54 K N 0.166 120.509 120.400 -0.094 0.000 1.973 54 K HA -0.005 4.334 4.320 0.032 0.000 0.210 54 K C 1.630 178.211 176.600 -0.031 0.000 1.045 54 K CA 1.191 57.441 56.287 -0.062 0.000 0.937 54 K CB -0.080 32.373 32.500 -0.077 0.000 0.721 54 K HN 0.127 nan 8.250 nan 0.000 0.438 55 I N 1.319 121.862 120.570 -0.044 0.000 2.226 55 I HA -0.200 3.990 4.170 0.032 0.000 0.245 55 I C 2.451 178.611 176.117 0.071 0.000 1.100 55 I CA 1.315 62.626 61.300 0.018 0.000 1.374 55 I CB -1.607 36.363 38.000 -0.051 0.000 1.057 55 I HN 0.135 nan 8.210 nan 0.000 0.413 56 A N 0.585 123.387 122.820 -0.030 0.000 1.908 56 A HA -0.224 4.115 4.320 0.032 0.000 0.218 56 A C 2.286 179.951 177.584 0.134 0.000 1.181 56 A CA 1.689 53.727 52.037 0.003 0.000 0.627 56 A CB -0.668 18.281 19.000 -0.086 0.000 0.818 56 A HN 0.487 nan 8.150 nan 0.000 0.445 57 E N -0.665 119.571 120.200 0.062 0.000 2.110 57 E HA -0.192 4.178 4.350 0.032 0.000 0.193 57 E C 2.043 178.679 176.600 0.060 0.000 0.988 57 E CA 1.168 57.596 56.400 0.047 0.000 0.804 57 E CB -0.122 29.582 29.700 0.007 0.000 0.745 57 E HN 0.632 nan 8.360 nan 0.000 0.458 58 K N 0.346 120.794 120.400 0.079 0.000 2.280 58 K HA -0.140 4.199 4.320 0.032 0.000 0.202 58 K C 1.015 177.553 176.600 -0.102 0.000 1.047 58 K CA 1.038 57.330 56.287 0.008 0.000 0.942 58 K CB 0.095 32.618 32.500 0.038 0.000 0.739 58 K HN 0.290 nan 8.250 nan 0.000 0.457 59 H N -1.231 117.897 119.070 0.097 0.000 2.528 59 H HA 0.118 4.694 4.556 0.033 0.000 0.282 59 H C 0.451 175.844 175.328 0.109 0.000 1.097 59 H CA 0.361 56.505 56.048 0.161 0.000 1.121 59 H CB 0.932 30.887 29.762 0.322 0.000 1.590 59 H HN 0.416 nan 8.280 nan 0.000 0.553 60 G N 1.340 110.207 108.800 0.111 0.000 2.305 60 G HA2 -0.319 3.660 3.960 0.032 0.000 0.287 60 G HA3 -0.319 3.660 3.960 0.032 0.000 0.287 60 G C -0.519 174.332 174.900 -0.082 0.000 1.036 60 G CA 0.163 45.258 45.100 -0.007 0.000 0.887 60 G HN 0.408 nan 8.290 nan 0.000 0.505 61 Y N -1.066 119.211 120.300 -0.038 0.000 2.342 61 Y HA 0.621 5.186 4.550 0.025 0.000 0.334 61 Y C 1.209 176.987 175.900 -0.203 0.000 1.067 61 Y CA -0.970 57.060 58.100 -0.116 0.000 1.128 61 Y CB 1.066 39.460 38.460 -0.109 0.000 1.200 61 Y HN 0.167 nan 8.280 nan 0.000 0.464 62 I N 3.454 123.883 120.570 -0.235 0.000 2.472 62 I HA 0.274 4.464 4.170 0.032 0.000 0.290 62 I C -0.659 175.236 176.117 -0.370 0.000 1.016 62 I CA -0.457 60.619 61.300 -0.373 0.000 1.348 62 I CB 0.817 38.433 38.000 -0.641 0.000 1.417 62 I HN 0.227 nan 8.210 nan 0.000 0.521 63 V N 5.249 125.050 119.914 -0.189 0.000 2.715 63 V HA 0.511 4.650 4.120 0.032 0.000 0.310 63 V C -0.455 175.642 176.094 0.005 0.000 1.054 63 V CA -0.650 61.605 62.300 -0.075 0.000 0.928 63 V CB 1.824 33.636 31.823 -0.019 0.000 1.007 63 V HN 0.712 nan 8.190 nan 0.000 0.437 64 E N 1.990 122.250 120.200 0.100 0.000 2.321 64 E HA 0.419 4.788 4.350 0.032 0.000 0.281 64 E C -1.305 175.363 176.600 0.112 0.000 0.910 64 E CA -0.667 55.809 56.400 0.127 0.000 0.770 64 E CB 2.756 32.578 29.700 0.203 0.000 1.225 64 E HN 0.736 nan 8.360 nan 0.000 0.417 65 E N 2.129 122.352 120.200 0.039 0.000 2.254 65 E HA 0.368 4.738 4.350 0.032 0.000 0.261 65 E C -2.264 174.289 176.600 -0.079 0.000 1.051 65 E CA -1.956 54.391 56.400 -0.089 0.000 0.902 65 E CB 0.605 30.236 29.700 -0.114 0.000 1.168 65 E HN 0.194 nan 8.360 nan 0.000 0.423 66 P HA 0.017 nan 4.420 nan 0.000 0.272 66 P C 0.021 177.251 177.300 -0.117 0.000 1.240 66 P CA -0.080 62.959 63.100 -0.102 0.000 0.791 66 P CB 0.791 32.437 31.700 -0.091 0.000 0.978 67 K N 0.028 120.339 120.400 -0.149 0.000 2.168 67 K HA 0.020 4.360 4.320 0.032 0.000 0.201 67 K C 0.462 176.932 176.600 -0.218 0.000 1.049 67 K CA 0.700 56.897 56.287 -0.151 0.000 0.974 67 K CB 0.199 32.622 32.500 -0.128 0.000 0.792 67 K HN 0.393 nan 8.250 nan 0.000 0.463 68 Q N 0.548 120.103 119.800 -0.408 0.000 2.221 68 Q HA 0.133 4.492 4.340 0.032 0.000 0.242 68 Q C 0.105 175.925 176.000 -0.299 0.000 0.940 68 Q CA 0.149 55.683 55.803 -0.447 0.000 0.896 68 Q CB 1.437 29.684 28.738 -0.818 0.000 1.226 68 Q HN 0.108 nan 8.270 nan 0.000 0.463 69 Q N 0.600 120.297 119.800 -0.172 0.000 2.541 69 Q HA -0.019 4.340 4.340 0.032 0.000 0.215 69 Q C -0.332 175.650 176.000 -0.030 0.000 0.977 69 Q CA 0.593 56.344 55.803 -0.086 0.000 0.934 69 Q CB 0.276 28.980 28.738 -0.056 0.000 0.988 69 Q HN 0.335 nan 8.270 nan 0.000 0.521 70 N N 0.201 118.909 118.700 0.014 0.000 2.666 70 N HA 0.123 4.882 4.740 0.032 0.000 0.253 70 N C -1.796 173.929 175.510 0.358 0.000 1.621 70 N CA -0.073 53.059 53.050 0.136 0.000 0.785 70 N CB 0.650 39.208 38.487 0.118 0.000 1.332 70 N HN 0.072 nan 8.380 nan 0.000 0.514 71 H N -0.114 118.956 119.070 -0.001 0.000 2.637 71 H HA 0.318 4.894 4.556 0.033 0.000 0.363 71 H C -0.990 174.331 175.328 -0.011 0.000 1.131 71 H CA -0.421 55.626 56.048 -0.001 0.000 1.183 71 H CB 1.341 31.077 29.762 -0.044 0.000 1.637 71 H HN 0.238 nan 8.280 nan 0.000 0.531 72 Y N 4.926 125.173 120.300 -0.088 0.000 2.352 72 Y HA 0.454 5.020 4.550 0.026 0.000 0.326 72 Y C -2.696 173.057 175.900 -0.244 0.000 1.166 72 Y CA -1.954 56.021 58.100 -0.207 0.000 1.182 72 Y CB 1.394 39.587 38.460 -0.444 0.000 1.216 72 Y HN 0.462 nan 8.280 nan 0.000 0.474 73 P HA 0.172 nan 4.420 nan 0.000 0.289 73 P C -0.642 176.390 177.300 -0.447 0.000 1.300 73 P CA -0.221 62.209 63.100 -1.116 0.000 0.828 73 P CB 1.567 32.509 31.700 -1.263 0.000 1.235 74 D N -1.048 119.141 120.400 -0.352 0.000 2.264 74 D HA 0.025 4.684 4.640 0.032 0.000 0.208 74 D C 0.051 175.866 176.300 -0.809 0.000 0.966 74 D CA 1.677 55.360 54.000 -0.528 0.000 0.864 74 D CB -0.158 40.324 40.800 -0.530 0.000 0.933 74 D HN 0.315 nan 8.370 nan 0.000 0.499 75 F N -0.983 118.893 119.950 -0.123 0.000 2.615 75 F HA 0.260 4.805 4.527 0.029 0.000 0.312 75 F C -0.182 175.579 175.800 -0.065 0.000 1.119 75 F CA -0.884 57.069 58.000 -0.079 0.000 0.979 75 F CB 2.018 40.972 39.000 -0.076 0.000 1.266 75 F HN -0.527 nan 8.300 nan 0.000 0.444 76 T N 4.267 118.944 114.554 0.204 0.000 2.809 76 T HA 0.592 4.961 4.350 0.032 0.000 0.296 76 T C -0.742 174.023 174.700 0.107 0.000 1.015 76 T CA -0.383 61.851 62.100 0.224 0.000 0.954 76 T CB 0.538 69.634 68.868 0.379 0.000 0.950 76 T HN 0.167 nan 8.240 nan 0.000 0.450 77 L N 4.619 125.850 121.223 0.014 0.000 2.360 77 L HA 0.767 5.127 4.340 0.032 0.000 0.271 77 L C -0.347 176.570 176.870 0.078 0.000 1.057 77 L CA -0.533 54.262 54.840 -0.075 0.000 0.803 77 L CB 0.557 42.494 42.059 -0.204 0.000 1.207 77 L HN 0.767 nan 8.230 nan 0.000 0.445 78 Y N -1.164 119.257 120.300 0.202 0.000 2.851 78 Y HA 0.514 5.082 4.550 0.029 0.000 0.359 78 Y C -1.507 174.339 175.900 -0.091 0.000 1.231 78 Y CA -1.491 56.645 58.100 0.060 0.000 1.106 78 Y CB 0.991 39.378 38.460 -0.121 0.000 1.409 78 Y HN 0.347 nan 8.280 nan 0.000 0.454 79 K N 2.085 122.532 120.400 0.078 0.000 2.270 79 K HA 0.350 4.690 4.320 0.032 0.000 0.255 79 K C -2.316 174.340 176.600 0.094 0.000 0.936 79 K CA -2.108 54.127 56.287 -0.087 0.000 0.809 79 K CB 2.354 34.701 32.500 -0.256 0.000 1.131 79 K HN 0.435 nan 8.250 nan 0.000 0.427 80 P HA -0.098 nan 4.420 nan 0.000 0.225 80 P C 0.481 177.758 177.300 -0.038 0.000 1.148 80 P CA 1.038 64.161 63.100 0.039 0.000 0.779 80 P CB 0.335 32.059 31.700 0.039 0.000 0.780 81 S N 0.104 115.774 115.700 -0.049 0.000 2.481 81 S HA -0.033 4.457 4.470 0.032 0.000 0.231 81 S C 0.829 175.387 174.600 -0.070 0.000 0.996 81 S CA 0.777 58.941 58.200 -0.060 0.000 0.942 81 S CB -0.305 62.855 63.200 -0.066 0.000 0.768 81 S HN 0.373 nan 8.310 nan 0.000 0.520 82 E N 0.691 120.844 120.200 -0.079 0.000 3.909 82 E HA 0.144 4.514 4.350 0.032 0.000 0.236 82 E C -2.353 174.161 176.600 -0.143 0.000 1.222 82 E CA -1.387 54.958 56.400 -0.092 0.000 1.205 82 E CB 1.046 30.704 29.700 -0.069 0.000 1.249 82 E HN 0.219 nan 8.360 nan 0.000 0.411 83 P HA -0.228 nan 4.420 nan 0.000 0.211 83 P C 0.634 177.716 177.300 -0.364 0.000 1.181 83 P CA 1.145 64.025 63.100 -0.368 0.000 0.929 83 P CB 0.038 31.546 31.700 -0.320 0.000 0.789 84 N N 0.714 119.261 118.700 -0.256 0.000 2.585 84 N HA -0.024 4.735 4.740 0.032 0.000 0.213 84 N C -0.072 175.320 175.510 -0.196 0.000 1.385 84 N CA 0.697 53.612 53.050 -0.224 0.000 0.871 84 N CB -0.308 38.093 38.487 -0.143 0.000 1.154 84 N HN 0.379 nan 8.380 nan 0.000 0.474 85 K N 0.907 121.177 120.400 -0.216 0.000 2.764 85 K HA 0.285 4.624 4.320 0.032 0.000 0.239 85 K C -0.824 175.678 176.600 -0.163 0.000 1.048 85 K CA -0.340 55.855 56.287 -0.155 0.000 1.057 85 K CB 1.481 33.931 32.500 -0.082 0.000 1.251 85 K HN -0.073 nan 8.250 nan 0.000 0.524 86 K N 1.992 122.222 120.400 -0.282 0.000 2.281 86 K HA 0.570 4.909 4.320 0.032 0.000 0.242 86 K C -0.472 176.010 176.600 -0.197 0.000 0.971 86 K CA -0.852 55.270 56.287 -0.275 0.000 0.834 86 K CB 2.088 34.190 32.500 -0.663 0.000 1.181 86 K HN 0.246 nan 8.250 nan 0.000 0.435 87 I N 1.554 122.039 120.570 -0.141 0.000 2.404 87 I HA 0.325 4.515 4.170 0.032 0.000 0.293 87 I C -0.533 175.471 176.117 -0.189 0.000 0.992 87 I CA -0.793 60.321 61.300 -0.310 0.000 1.149 87 I CB 1.884 39.524 38.000 -0.600 0.000 1.315 87 I HN 0.624 nan 8.210 nan 0.000 0.446 88 A N 8.057 130.712 122.820 -0.275 0.000 2.260 88 A HA 0.757 5.096 4.320 0.032 0.000 0.314 88 A C -0.568 176.879 177.584 -0.229 0.000 1.257 88 A CA -0.391 51.492 52.037 -0.256 0.000 0.871 88 A CB 0.385 19.065 19.000 -0.533 0.000 1.166 88 A HN 0.663 nan 8.150 nan 0.000 0.522 89 I N 1.763 122.270 120.570 -0.104 0.000 2.441 89 I HA 0.410 4.599 4.170 0.032 0.000 0.295 89 I C -0.964 175.231 176.117 0.129 0.000 0.994 89 I CA -0.465 60.874 61.300 0.064 0.000 1.144 89 I CB 2.214 40.273 38.000 0.097 0.000 1.314 89 I HN 0.581 nan 8.210 nan 0.000 0.445 90 D N 5.606 126.112 120.400 0.177 0.000 2.936 90 D HA 0.486 5.145 4.640 0.032 0.000 0.238 90 D C -0.843 175.558 176.300 0.169 0.000 1.248 90 D CA -0.263 53.843 54.000 0.177 0.000 0.903 90 D CB 1.987 42.954 40.800 0.278 0.000 1.544 90 D HN 0.229 nan 8.370 nan 0.000 0.543 91 I N 3.314 123.994 120.570 0.183 0.000 2.365 91 I HA 0.316 4.505 4.170 0.032 0.000 0.291 91 I C 0.312 176.520 176.117 0.151 0.000 1.004 91 I CA -0.548 60.860 61.300 0.181 0.000 1.311 91 I CB 0.757 38.915 38.000 0.262 0.000 1.401 91 I HN -0.015 nan 8.210 nan 0.000 0.491 92 K N 4.261 124.718 120.400 0.094 0.000 2.340 92 K HA 0.717 5.056 4.320 0.032 0.000 0.244 92 K C -0.656 176.131 176.600 0.312 0.000 0.973 92 K CA -0.705 55.676 56.287 0.157 0.000 0.828 92 K CB 2.350 34.870 32.500 0.034 0.000 1.226 92 K HN 0.514 nan 8.250 nan 0.000 0.437 93 T N -0.637 114.197 114.554 0.466 0.000 2.883 93 T HA 0.629 4.998 4.350 0.032 0.000 0.296 93 T C -0.535 174.404 174.700 0.398 0.000 1.117 93 T CA -0.621 61.801 62.100 0.536 0.000 1.006 93 T CB 2.289 71.462 68.868 0.509 0.000 1.191 93 T HN 0.557 nan 8.240 nan 0.000 0.508 94 T N 0.271 114.940 114.554 0.191 0.000 2.693 94 T HA 0.667 5.036 4.350 0.032 0.000 0.304 94 T C -2.184 172.305 174.700 -0.351 0.000 1.471 94 T CA -0.709 61.276 62.100 -0.191 0.000 0.993 94 T CB 1.129 69.527 68.868 -0.784 0.000 1.554 94 T HN 0.748 nan 8.240 nan 0.000 0.496 95 Y N -0.725 119.285 120.300 -0.483 0.000 2.655 95 Y HA 0.825 5.394 4.550 0.032 0.000 0.336 95 Y C -0.874 174.857 175.900 -0.282 0.000 1.154 95 Y CA -0.768 56.937 58.100 -0.658 0.000 1.055 95 Y CB 1.344 39.415 38.460 -0.648 0.000 1.295 95 Y HN 0.788 nan 8.280 nan 0.000 0.465 96 T N -0.773 113.637 114.554 -0.240 0.000 2.894 96 T HA 0.400 4.770 4.350 0.032 0.000 0.309 96 T C -0.649 174.130 174.700 0.132 0.000 1.208 96 T CA -0.956 61.047 62.100 -0.161 0.000 1.016 96 T CB 1.840 70.647 68.868 -0.102 0.000 1.192 96 T HN 0.755 nan 8.240 nan 0.000 0.491 97 N N 0.836 119.612 118.700 0.127 0.000 2.245 97 N HA 0.144 4.903 4.740 0.032 0.000 0.185 97 N C 0.911 176.477 175.510 0.093 0.000 1.036 97 N CA 0.676 53.817 53.050 0.152 0.000 0.857 97 N CB -0.312 38.258 38.487 0.139 0.000 1.015 97 N HN 0.906 nan 8.380 nan 0.000 0.436 98 K N 1.334 121.773 120.400 0.064 0.000 2.098 98 K HA 0.502 4.841 4.320 0.032 0.000 0.257 98 K C 1.159 177.784 176.600 0.042 0.000 0.999 98 K CA 0.319 56.636 56.287 0.049 0.000 0.924 98 K CB -0.523 32.004 32.500 0.044 0.000 1.028 98 K HN 0.329 nan 8.250 nan 0.000 0.466 99 E N 0.519 120.740 120.200 0.034 0.000 2.047 99 E HA -0.155 4.214 4.350 0.032 0.000 0.191 99 E C 1.205 177.824 176.600 0.032 0.000 0.987 99 E CA 1.506 57.920 56.400 0.023 0.000 0.799 99 E CB -0.347 29.357 29.700 0.006 0.000 0.752 99 E HN 0.716 nan 8.360 nan 0.000 0.449 100 N N 1.006 119.732 118.700 0.043 0.000 3.052 100 N HA 0.060 4.819 4.740 0.032 0.000 0.302 100 N C -0.574 175.056 175.510 0.199 0.000 1.332 100 N CA -0.135 52.966 53.050 0.086 0.000 1.129 100 N CB 0.046 38.544 38.487 0.019 0.000 1.436 100 N HN 0.507 nan 8.380 nan 0.000 0.536 101 E N 0.284 120.564 120.200 0.134 0.000 2.504 101 E HA 0.307 4.676 4.350 0.032 0.000 0.253 101 E C -0.347 176.193 176.600 -0.101 0.000 1.151 101 E CA -0.519 55.905 56.400 0.041 0.000 0.972 101 E CB 1.423 31.108 29.700 -0.025 0.000 1.247 101 E HN 0.121 nan 8.360 nan 0.000 0.519 102 K N 0.821 121.019 120.400 -0.337 0.000 2.095 102 K HA 0.481 4.820 4.320 0.032 0.000 0.252 102 K C -0.008 176.444 176.600 -0.246 0.000 0.977 102 K CA -0.360 55.602 56.287 -0.541 0.000 0.900 102 K CB 1.015 32.923 32.500 -0.987 0.000 1.060 102 K HN 0.403 nan 8.250 nan 0.000 0.449 103 I N -1.747 118.763 120.570 -0.100 0.000 3.516 103 I HA 0.588 4.778 4.170 0.032 0.000 0.297 103 I C -1.222 174.949 176.117 0.090 0.000 1.139 103 I CA -1.199 60.065 61.300 -0.060 0.000 1.020 103 I CB 1.970 39.901 38.000 -0.116 0.000 1.341 103 I HN 0.542 nan 8.210 nan 0.000 0.490 104 K N 0.607 120.921 120.400 -0.143 0.000 2.600 104 K HA 0.466 4.805 4.320 0.032 0.000 0.262 104 K C -2.359 174.077 176.600 -0.274 0.000 0.935 104 K CA -0.646 55.660 56.287 0.033 0.000 0.866 104 K CB 1.155 33.749 32.500 0.156 0.000 1.354 104 K HN 0.529 nan 8.250 nan 0.000 0.419 105 F N 0.787 120.785 119.950 0.080 0.000 2.541 105 F HA 0.490 5.038 4.527 0.035 0.000 0.331 105 F C 0.346 176.185 175.800 0.065 0.000 1.057 105 F CA -0.747 57.278 58.000 0.041 0.000 0.975 105 F CB 2.272 41.268 39.000 -0.007 0.000 1.246 105 F HN 0.544 nan 8.300 nan 0.000 0.484 106 T N 0.315 115.015 114.554 0.243 0.000 2.753 106 T HA 0.473 4.842 4.350 0.032 0.000 0.297 106 T C -0.182 174.595 174.700 0.129 0.000 0.981 106 T CA -0.611 61.572 62.100 0.138 0.000 0.956 106 T CB 0.157 69.086 68.868 0.101 0.000 0.936 106 T HN 0.475 nan 8.240 nan 0.000 0.463 107 L N 3.513 124.781 121.223 0.074 0.000 2.955 107 L HA 0.462 4.822 4.340 0.032 0.000 0.238 107 L C 1.433 178.289 176.870 -0.022 0.000 1.359 107 L CA -0.213 54.655 54.840 0.047 0.000 1.214 107 L CB -1.319 40.765 42.059 0.042 0.000 1.600 107 L HN 1.197 nan 8.230 nan 0.000 0.442 108 G N -0.352 108.440 108.800 -0.013 0.000 2.828 108 G HA2 -0.108 3.872 3.960 0.032 0.000 0.463 108 G HA3 -0.108 3.872 3.960 0.032 0.000 0.463 108 G C 0.073 174.863 174.900 -0.184 0.000 1.394 108 G CA -0.642 44.419 45.100 -0.066 0.000 0.862 108 G HN 0.528 nan 8.290 nan 0.000 0.540 109 G N -1.383 107.262 108.800 -0.259 0.000 2.507 109 G HA2 0.637 4.617 3.960 0.032 0.000 0.271 109 G HA3 0.637 4.617 3.960 0.032 0.000 0.271 109 G C 0.451 175.069 174.900 -0.470 0.000 1.189 109 G CA 0.530 45.409 45.100 -0.368 0.000 0.859 109 G HN 1.762 nan 8.290 nan 0.000 0.542 110 Y N -1.934 118.157 120.300 -0.348 0.000 2.481 110 Y HA 0.289 4.858 4.550 0.030 0.000 0.247 110 Y C 1.586 177.350 175.900 -0.226 0.000 1.151 110 Y CA 0.257 58.169 58.100 -0.313 0.000 1.238 110 Y CB -0.034 38.354 38.460 -0.119 0.000 1.179 110 Y HN 0.413 nan 8.280 nan 0.000 0.524 111 T N -3.353 110.990 114.554 -0.352 0.000 3.043 111 T HA 0.253 4.622 4.350 0.032 0.000 0.272 111 T C 1.067 175.628 174.700 -0.232 0.000 0.990 111 T CA 0.326 62.295 62.100 -0.219 0.000 0.897 111 T CB -0.248 68.484 68.868 -0.227 0.000 1.111 111 T HN 0.340 nan 8.240 nan 0.000 0.529 112 S N 2.270 117.766 115.700 -0.339 0.000 2.661 112 S HA 0.234 4.724 4.470 0.032 0.000 0.162 112 S C 1.558 176.018 174.600 -0.234 0.000 0.788 112 S CA 0.192 58.245 58.200 -0.246 0.000 1.003 112 S CB -1.059 62.026 63.200 -0.192 0.000 0.713 112 S HN 0.410 nan 8.310 nan 0.000 0.519 113 F N 2.143 121.973 119.950 -0.199 0.000 2.367 113 F HA 0.366 4.908 4.527 0.025 0.000 0.298 113 F C 1.988 177.492 175.800 -0.493 0.000 1.094 113 F CA 0.027 57.889 58.000 -0.231 0.000 1.409 113 F CB -0.836 38.087 39.000 -0.128 0.000 1.064 113 F HN 0.340 nan 8.300 nan 0.000 0.528 114 I N -1.119 118.882 120.570 -0.947 0.000 3.564 114 I HA 0.207 4.396 4.170 0.032 0.000 0.294 114 I C 2.042 177.879 176.117 -0.466 0.000 1.289 114 I CA 0.851 61.617 61.300 -0.890 0.000 1.325 114 I CB -0.233 37.317 38.000 -0.750 0.000 1.039 114 I HN 0.179 nan 8.210 nan 0.000 0.474 115 R N 0.454 120.760 120.500 -0.324 0.000 2.310 115 R HA 0.231 4.591 4.340 0.032 0.000 0.199 115 R C 0.021 176.272 176.300 -0.082 0.000 0.891 115 R CA -0.088 55.920 56.100 -0.153 0.000 1.060 115 R CB 0.435 30.669 30.300 -0.109 0.000 1.188 115 R HN 0.384 nan 8.270 nan 0.000 0.607 116 N N 0.326 118.980 118.700 -0.077 0.000 2.354 116 N HA 0.093 4.852 4.740 0.032 0.000 0.287 116 N C -0.085 175.462 175.510 0.063 0.000 1.016 116 N CA -0.372 52.679 53.050 0.002 0.000 0.871 116 N CB 1.296 39.786 38.487 0.004 0.000 1.299 116 N HN -0.054 nan 8.380 nan 0.000 0.482 117 N N 1.788 120.555 118.700 0.112 0.000 2.037 117 N HA -0.189 4.571 4.740 0.032 0.000 0.196 117 N C 0.497 176.139 175.510 0.219 0.000 1.034 117 N CA 2.350 55.520 53.050 0.201 0.000 0.861 117 N CB 0.078 38.676 38.487 0.186 0.000 1.039 117 N HN 0.777 nan 8.380 nan 0.000 0.427 118 T N -2.647 111.995 114.554 0.146 0.000 3.174 118 T HA 0.250 4.619 4.350 0.032 0.000 0.269 118 T C 0.402 175.140 174.700 0.064 0.000 1.017 118 T CA -0.404 61.768 62.100 0.121 0.000 0.899 118 T CB 0.463 69.390 68.868 0.098 0.000 1.077 118 T HN 0.012 nan 8.240 nan 0.000 0.552 119 K N 1.793 122.236 120.400 0.072 0.000 2.276 119 K HA 0.275 4.615 4.320 0.032 0.000 0.285 119 K C -0.222 176.391 176.600 0.021 0.000 1.062 119 K CA -0.238 56.063 56.287 0.024 0.000 0.918 119 K CB 0.046 32.561 32.500 0.025 0.000 1.055 119 K HN 0.239 nan 8.250 nan 0.000 0.477 120 N N 1.692 120.292 118.700 -0.166 0.000 2.714 120 N HA -0.252 4.507 4.740 0.032 0.000 0.250 120 N C -0.929 174.416 175.510 -0.274 0.000 1.117 120 N CA 0.951 53.824 53.050 -0.295 0.000 0.719 120 N CB -1.004 37.491 38.487 0.013 0.000 1.081 120 N HN 0.545 nan 8.380 nan 0.000 0.557 121 I N -1.601 118.804 120.570 -0.274 0.000 2.730 121 I HA 0.313 4.502 4.170 0.032 0.000 0.298 121 I C 1.267 177.344 176.117 -0.066 0.000 1.089 121 I CA -0.993 60.212 61.300 -0.158 0.000 1.041 121 I CB 1.508 39.448 38.000 -0.099 0.000 1.235 121 I HN -0.195 nan 8.210 nan 0.000 0.423 122 V N 5.693 125.597 119.914 -0.016 0.000 2.252 122 V HA -0.206 3.933 4.120 0.032 0.000 0.249 122 V C 0.059 175.978 176.094 -0.292 0.000 1.056 122 V CA 1.708 63.942 62.300 -0.110 0.000 1.022 122 V CB -0.896 30.868 31.823 -0.097 0.000 0.641 122 V HN 0.634 nan 8.190 nan 0.000 0.445 123 Y N -2.078 118.360 120.300 0.230 0.000 2.536 123 Y HA 0.533 5.103 4.550 0.033 0.000 0.347 123 Y C -2.425 173.630 175.900 0.257 0.000 1.000 123 Y CA -3.252 54.945 58.100 0.162 0.000 1.051 123 Y CB 0.883 39.354 38.460 0.018 0.000 1.259 123 Y HN -0.065 nan 8.280 nan 0.000 0.468 124 P HA -0.155 nan 4.420 nan 0.000 0.263 124 P C 0.629 178.194 177.300 0.441 0.000 1.162 124 P CA 0.623 63.912 63.100 0.315 0.000 0.758 124 P CB 0.352 32.180 31.700 0.214 0.000 0.773 125 F N 4.565 124.706 119.950 0.317 0.000 2.091 125 F HA -0.271 4.288 4.527 0.054 0.000 0.299 125 F C 1.690 177.740 175.800 0.417 0.000 1.103 125 F CA 2.486 60.721 58.000 0.393 0.000 1.228 125 F CB -0.845 38.356 39.000 0.336 0.000 0.984 125 F HN 0.420 nan 8.300 nan 0.000 0.477 126 D N -0.889 119.662 120.400 0.251 0.000 2.403 126 D HA -0.195 4.464 4.640 0.032 0.000 0.227 126 D C 1.543 177.861 176.300 0.030 0.000 0.995 126 D CA 0.895 54.955 54.000 0.100 0.000 0.928 126 D CB -0.645 40.240 40.800 0.142 0.000 0.887 126 D HN 0.514 nan 8.370 nan 0.000 0.529 127 Q N -1.230 118.592 119.800 0.037 0.000 2.319 127 Q HA 0.103 4.462 4.340 0.032 0.000 0.202 127 Q C -0.634 175.185 176.000 -0.302 0.000 0.896 127 Q CA -0.099 55.621 55.803 -0.138 0.000 0.942 127 Q CB 0.384 29.002 28.738 -0.200 0.000 1.083 127 Q HN 0.433 nan 8.270 nan 0.000 0.510 128 Y N -0.474 119.715 120.300 -0.185 0.000 2.361 128 Y HA 0.168 4.730 4.550 0.019 0.000 0.332 128 Y C 1.026 176.782 175.900 -0.240 0.000 1.101 128 Y CA -0.720 57.215 58.100 -0.274 0.000 1.137 128 Y CB 0.917 39.093 38.460 -0.474 0.000 1.207 128 Y HN -0.050 nan 8.280 nan 0.000 0.463 129 I N -0.468 120.061 120.570 -0.067 0.000 2.947 129 I HA 0.524 4.713 4.170 0.032 0.000 0.263 129 I C 0.773 176.900 176.117 0.015 0.000 1.130 129 I CA -0.006 61.284 61.300 -0.017 0.000 1.448 129 I CB 0.035 38.029 38.000 -0.010 0.000 1.222 129 I HN 0.407 nan 8.210 nan 0.000 0.453 130 A N 0.575 123.330 122.820 -0.108 0.000 2.330 130 A HA 0.696 5.035 4.320 0.032 0.000 0.329 130 A C -1.011 176.373 177.584 -0.335 0.000 1.135 130 A CA -0.347 51.621 52.037 -0.115 0.000 0.817 130 A CB 0.584 19.405 19.000 -0.299 0.000 1.269 130 A HN 0.404 nan 8.150 nan 0.000 0.469 131 H N 1.032 120.111 119.070 0.015 0.000 2.974 131 H HA 0.183 4.750 4.556 0.019 0.000 0.285 131 H C -1.422 174.048 175.328 0.237 0.000 1.227 131 H CA -0.373 55.732 56.048 0.095 0.000 1.569 131 H CB 0.392 30.299 29.762 0.242 0.000 1.648 131 H HN 0.689 nan 8.280 nan 0.000 0.521 132 W N 2.425 123.810 121.300 0.141 0.000 2.332 132 W HA 0.436 5.110 4.660 0.024 0.000 0.351 132 W C 0.199 176.755 176.519 0.061 0.000 1.195 132 W CA -0.681 56.702 57.345 0.063 0.000 1.334 132 W CB 0.747 30.201 29.460 -0.011 0.000 1.206 132 W HN 0.255 nan 8.180 nan 0.000 0.637 133 I N 2.616 123.333 120.570 0.245 0.000 2.582 133 I HA 0.359 4.548 4.170 0.032 0.000 0.292 133 I C -0.575 175.479 176.117 -0.105 0.000 1.066 133 I CA -1.332 60.004 61.300 0.060 0.000 1.053 133 I CB 1.679 39.673 38.000 -0.010 0.000 1.241 133 I HN 0.193 nan 8.210 nan 0.000 0.421 134 I N 4.767 125.223 120.570 -0.190 0.000 2.464 134 I HA 0.325 4.514 4.170 0.032 0.000 0.277 134 I C 0.597 176.378 176.117 -0.559 0.000 1.040 134 I CA -0.402 60.691 61.300 -0.344 0.000 1.153 134 I CB 1.710 39.651 38.000 -0.098 0.000 1.274 134 I HN 0.625 nan 8.210 nan 0.000 0.469 135 G N 5.207 113.231 108.800 -1.294 0.000 2.372 135 G HA2 0.416 4.395 3.960 0.032 0.000 0.283 135 G HA3 0.416 4.395 3.960 0.032 0.000 0.283 135 G C -1.321 173.149 174.900 -0.716 0.000 1.177 135 G CA -0.073 44.211 45.100 -1.360 0.000 0.842 135 G HN 0.433 nan 8.290 nan 0.000 0.503 136 Y N 1.441 121.625 120.300 -0.193 0.000 2.328 136 Y HA 0.410 4.979 4.550 0.032 0.000 0.333 136 Y C -0.010 175.972 175.900 0.138 0.000 0.958 136 Y CA -0.597 57.449 58.100 -0.090 0.000 1.167 136 Y CB 2.475 40.784 38.460 -0.253 0.000 1.151 136 Y HN 0.331 nan 8.280 nan 0.000 0.470 137 V N 5.600 125.677 119.914 0.272 0.000 2.417 137 V HA 0.406 4.545 4.120 0.032 0.000 0.291 137 V C -0.707 175.490 176.094 0.172 0.000 1.024 137 V CA -0.998 61.419 62.300 0.195 0.000 0.861 137 V CB 0.587 32.561 31.823 0.253 0.000 0.985 137 V HN 0.685 nan 8.190 nan 0.000 0.436 138 Y N 1.587 122.011 120.300 0.208 0.000 2.662 138 Y HA 0.885 5.454 4.550 0.032 0.000 0.335 138 Y C -0.201 175.850 175.900 0.252 0.000 1.066 138 Y CA -1.104 57.145 58.100 0.249 0.000 1.116 138 Y CB 1.843 40.537 38.460 0.389 0.000 1.308 138 Y HN 0.379 nan 8.280 nan 0.000 0.502 139 T N 2.215 117.077 114.554 0.512 0.000 2.815 139 T HA 0.401 4.770 4.350 0.032 0.000 0.289 139 T C -0.574 174.378 174.700 0.421 0.000 1.000 139 T CA -0.878 61.428 62.100 0.343 0.000 0.958 139 T CB 0.533 69.517 68.868 0.194 0.000 0.944 139 T HN 0.537 nan 8.240 nan 0.000 0.442 140 R N 1.870 122.616 120.500 0.409 0.000 2.504 140 R HA 0.291 4.650 4.340 0.032 0.000 0.291 140 R C 0.295 176.703 176.300 0.181 0.000 0.974 140 R CA -0.183 56.104 56.100 0.310 0.000 1.077 140 R CB 0.139 30.568 30.300 0.216 0.000 0.926 140 R HN 0.529 nan 8.270 nan 0.000 0.407 141 V N 0.430 120.424 119.914 0.133 0.000 2.540 141 V HA 0.632 4.771 4.120 0.032 0.000 0.302 141 V C 1.055 177.178 176.094 0.049 0.000 1.035 141 V CA -0.035 62.309 62.300 0.073 0.000 0.873 141 V CB 1.271 33.116 31.823 0.037 0.000 0.992 141 V HN 1.011 nan 8.190 nan 0.000 0.428 142 A N 4.581 127.424 122.820 0.039 0.000 3.591 142 A HA -0.315 4.024 4.320 0.032 0.000 0.335 142 A C 1.561 179.161 177.584 0.028 0.000 3.074 142 A CA 3.429 55.483 52.037 0.028 0.000 0.902 142 A CB -2.743 16.268 19.000 0.018 0.000 1.059 142 A HN 2.377 nan 8.150 nan 0.000 0.428 148 L N 1.744 122.979 121.223 0.021 0.000 2.709 148 L HA 0.764 5.124 4.340 0.032 0.000 0.236 148 L C -0.017 176.806 176.870 -0.078 0.000 1.266 148 L CA -0.083 54.752 54.840 -0.008 0.000 0.987 148 L CB 0.354 42.413 42.059 -0.001 0.000 1.306 148 L HN 0.663 nan 8.230 nan 0.000 0.467 149 K N -0.251 120.034 120.400 -0.192 0.000 2.550 149 K HA 0.691 5.030 4.320 0.032 0.000 0.252 149 K C -0.145 176.042 176.600 -0.690 0.000 0.943 149 K CA -0.479 55.584 56.287 -0.374 0.000 0.806 149 K CB 0.867 33.133 32.500 -0.390 0.000 1.289 149 K HN 0.243 nan 8.250 nan 0.000 0.435 150 T N 0.601 114.845 114.554 -0.517 0.000 2.752 150 T HA 0.489 4.858 4.350 0.032 0.000 0.295 150 T C -0.029 174.344 174.700 -0.545 0.000 0.923 150 T CA -0.144 61.623 62.100 -0.555 0.000 1.112 150 T CB -0.927 67.655 68.868 -0.477 0.000 0.884 150 T HN 0.386 nan 8.240 nan 0.000 0.525 151 Y N 0.892 121.094 120.300 -0.164 0.000 2.310 151 Y HA 0.488 5.057 4.550 0.032 0.000 0.326 151 Y C 1.373 177.201 175.900 -0.119 0.000 1.151 151 Y CA -0.752 57.282 58.100 -0.111 0.000 1.195 151 Y CB 0.377 38.791 38.460 -0.075 0.000 1.210 151 Y HN 0.888 nan 8.280 nan 0.000 0.483 152 N N 1.966 120.702 118.700 0.060 0.000 2.445 152 N HA 0.216 4.976 4.740 0.032 0.000 0.264 152 N C 1.120 176.644 175.510 0.023 0.000 1.227 152 N CA -0.342 52.714 53.050 0.010 0.000 0.963 152 N CB 0.209 38.695 38.487 -0.001 0.000 1.188 152 N HN 0.766 nan 8.380 nan 0.000 0.491 153 I N -0.578 119.997 120.570 0.008 0.000 2.229 153 I HA -0.278 3.911 4.170 0.032 0.000 0.250 153 I C 0.894 177.015 176.117 0.006 0.000 1.096 153 I CA 1.344 62.650 61.300 0.010 0.000 1.358 153 I CB -0.229 37.776 38.000 0.008 0.000 1.047 153 I HN 0.637 nan 8.210 nan 0.000 0.422 154 N N 1.167 119.870 118.700 0.006 0.000 2.313 154 N HA 0.029 4.789 4.740 0.032 0.000 0.207 154 N C 0.352 175.862 175.510 -0.000 0.000 1.141 154 N CA 0.369 53.419 53.050 0.001 0.000 0.830 154 N CB 0.376 38.863 38.487 0.001 0.000 1.008 154 N HN 0.558 nan 8.380 nan 0.000 0.481 155 E N 0.099 120.302 120.200 0.005 0.000 2.758 155 E HA 0.205 4.574 4.350 0.032 0.000 0.215 155 E C 1.372 177.934 176.600 -0.063 0.000 0.985 155 E CA -0.179 56.219 56.400 -0.003 0.000 1.102 155 E CB 0.567 30.305 29.700 0.063 0.000 1.042 155 E HN 0.162 nan 8.360 nan 0.000 0.480 156 L N 0.806 121.993 121.223 -0.060 0.000 2.089 156 L HA -0.302 4.057 4.340 0.032 0.000 0.213 156 L C 2.002 178.789 176.870 -0.138 0.000 1.079 156 L CA 1.658 56.442 54.840 -0.094 0.000 0.758 156 L CB -0.384 41.638 42.059 -0.061 0.000 0.891 156 L HN 0.347 nan 8.230 nan 0.000 0.433 157 N N -1.011 117.620 118.700 -0.114 0.000 2.309 157 N HA -0.173 4.586 4.740 0.032 0.000 0.182 157 N C 1.882 177.301 175.510 -0.152 0.000 1.018 157 N CA 0.969 53.949 53.050 -0.116 0.000 0.876 157 N CB 0.072 38.511 38.487 -0.080 0.000 0.972 157 N HN 0.436 nan 8.380 nan 0.000 0.434 158 E N 1.166 121.252 120.200 -0.190 0.000 2.274 158 E HA -0.017 4.352 4.350 0.032 0.000 0.194 158 E C 0.805 177.178 176.600 -0.378 0.000 0.996 158 E CA 0.350 56.621 56.400 -0.216 0.000 0.840 158 E CB -0.632 28.980 29.700 -0.146 0.000 0.772 158 E HN 0.347 nan 8.360 nan 0.000 0.491 159 I N 2.939 123.163 120.570 -0.577 0.000 2.769 159 I HA 0.069 4.259 4.170 0.032 0.000 0.285 159 I C -2.055 173.882 176.117 -0.299 0.000 1.173 159 I CA -1.286 59.603 61.300 -0.684 0.000 1.389 159 I CB 0.431 38.095 38.000 -0.561 0.000 1.404 159 I HN 0.199 nan 8.210 nan 0.000 0.544 160 P HA 0.308 nan 4.420 nan 0.000 0.282 160 P C -1.152 176.110 177.300 -0.063 0.000 1.249 160 P CA -0.721 62.317 63.100 -0.104 0.000 0.806 160 P CB 1.319 32.989 31.700 -0.051 0.000 0.984 161 K N 3.027 123.377 120.400 -0.085 0.000 2.123 161 K HA 0.430 4.769 4.320 0.032 0.000 0.259 161 K C -1.815 174.761 176.600 -0.039 0.000 0.960 161 K CA -1.835 54.425 56.287 -0.046 0.000 0.872 161 K CB 0.564 32.921 32.500 -0.238 0.000 1.079 161 K HN 0.308 nan 8.250 nan 0.000 0.440 162 P HA 0.114 nan 4.420 nan 0.000 0.257 162 P C -1.555 175.856 177.300 0.184 0.000 1.737 162 P CA -0.218 62.939 63.100 0.094 0.000 1.130 162 P CB -0.133 31.608 31.700 0.068 0.000 1.572 163 Y N -4.403 115.908 120.300 0.019 0.000 2.504 163 Y HA 0.750 5.320 4.550 0.033 0.000 0.344 163 Y C -0.005 175.968 175.900 0.121 0.000 1.023 163 Y CA -1.322 56.843 58.100 0.109 0.000 1.020 163 Y CB 0.884 39.392 38.460 0.080 0.000 1.282 163 Y HN -0.284 nan 8.280 nan 0.000 0.454 164 K N 1.284 121.746 120.400 0.104 0.000 3.123 164 K HA 0.660 4.999 4.320 0.032 0.000 0.209 164 K C 0.002 176.644 176.600 0.070 0.000 1.132 164 K CA -0.418 55.862 56.287 -0.012 0.000 0.992 164 K CB 0.358 32.851 32.500 -0.013 0.000 0.773 164 K HN 1.860 nan 8.250 nan 0.000 0.458 165 G N 0.503 109.400 108.800 0.162 0.000 3.813 165 G HA2 0.316 4.296 3.960 0.032 0.000 0.234 165 G HA3 0.316 4.296 3.960 0.032 0.000 0.234 165 G C -0.563 174.432 174.900 0.158 0.000 3.831 165 G CA -0.191 44.980 45.100 0.118 0.000 0.585 165 G HN 0.405 nan 8.290 nan 0.000 0.267 166 V N 0.819 120.863 119.914 0.217 0.000 2.673 166 V HA 0.328 4.467 4.120 0.032 0.000 0.303 166 V C 0.552 176.692 176.094 0.077 0.000 1.046 166 V CA 0.432 62.835 62.300 0.171 0.000 1.126 166 V CB 1.230 33.145 31.823 0.154 0.000 0.934 166 V HN 0.412 nan 8.190 nan 0.000 0.487 167 K N 3.287 123.728 120.400 0.068 0.000 2.541 167 K HA 0.636 4.975 4.320 0.032 0.000 0.250 167 K C -1.298 175.391 176.600 0.150 0.000 0.950 167 K CA -0.441 55.888 56.287 0.069 0.000 0.805 167 K CB 2.415 34.852 32.500 -0.106 0.000 1.166 167 K HN 0.481 nan 8.250 nan 0.000 0.430 168 V N 4.614 124.580 119.914 0.087 0.000 2.881 168 V HA 0.825 4.964 4.120 0.032 0.000 0.316 168 V C -1.567 174.609 176.094 0.136 0.000 1.070 168 V CA -0.478 61.684 62.300 -0.230 0.000 0.976 168 V CB 1.343 32.813 31.823 -0.588 0.000 1.038 168 V HN 0.687 nan 8.190 nan 0.000 0.446 169 F N 3.525 123.377 119.950 -0.162 0.000 2.693 169 F HA 0.741 5.286 4.527 0.029 0.000 0.309 169 F C -1.856 173.783 175.800 -0.269 0.000 1.129 169 F CA -1.295 56.602 58.000 -0.171 0.000 0.948 169 F CB 1.513 40.340 39.000 -0.288 0.000 1.315 169 F HN 0.589 nan 8.300 nan 0.000 0.447 170 L N 2.622 123.858 121.223 0.022 0.000 2.385 170 L HA 0.774 5.133 4.340 0.032 0.000 0.273 170 L C -1.323 175.530 176.870 -0.028 0.000 0.990 170 L CA -0.384 54.381 54.840 -0.125 0.000 0.821 170 L CB 1.785 43.664 42.059 -0.300 0.000 1.279 170 L HN 0.949 nan 8.230 nan 0.000 0.412 171 Q N 2.059 121.865 119.800 0.009 0.000 2.575 171 Q HA 0.360 4.719 4.340 0.032 0.000 0.290 171 Q C -1.907 174.067 176.000 -0.043 0.000 0.963 171 Q CA -0.598 55.169 55.803 -0.060 0.000 0.783 171 Q CB 2.061 30.815 28.738 0.026 0.000 1.467 171 Q HN 0.648 nan 8.270 nan 0.000 0.402 172 D N 1.488 121.812 120.400 -0.127 0.000 2.351 172 D HA 0.153 4.812 4.640 0.032 0.000 0.251 172 D C 0.546 176.770 176.300 -0.126 0.000 1.137 172 D CA -0.103 53.871 54.000 -0.044 0.000 0.879 172 D CB 1.060 41.732 40.800 -0.215 0.000 1.181 172 D HN 0.502 nan 8.370 nan 0.000 0.448 173 K N 3.201 123.617 120.400 0.027 0.000 2.015 173 K HA -0.192 4.148 4.320 0.032 0.000 0.216 173 K C 1.855 178.256 176.600 -0.332 0.000 1.052 173 K CA 1.592 57.838 56.287 -0.068 0.000 0.937 173 K CB -0.131 32.379 32.500 0.018 0.000 0.719 173 K HN 0.809 nan 8.250 nan 0.000 0.446 174 W N 0.595 121.548 121.300 -0.579 0.000 2.342 174 W HA -0.145 4.551 4.660 0.060 0.000 0.297 174 W C 1.323 177.667 176.519 -0.292 0.000 1.213 174 W CA 0.694 57.508 57.345 -0.885 0.000 1.251 174 W CB -0.886 28.166 29.460 -0.680 0.000 1.136 174 W HN -0.092 nan 8.180 nan 0.000 0.526 175 V N 3.255 122.551 119.914 -1.030 0.000 2.515 175 V HA -0.284 3.855 4.120 0.032 0.000 0.250 175 V C 2.396 178.291 176.094 -0.332 0.000 1.058 175 V CA 2.291 64.016 62.300 -0.957 0.000 1.064 175 V CB -0.733 30.468 31.823 -1.037 0.000 0.675 175 V HN 0.384 nan 8.190 nan 0.000 0.461 176 I N -1.722 118.732 120.570 -0.193 0.000 3.956 176 I HA 0.505 4.694 4.170 0.032 0.000 0.333 176 I C 1.005 177.207 176.117 0.141 0.000 1.302 176 I CA -0.190 61.108 61.300 -0.003 0.000 1.122 176 I CB -0.232 37.877 38.000 0.182 0.000 1.013 176 I HN 0.078 nan 8.210 nan 0.000 0.405 177 A N 1.557 124.467 122.820 0.151 0.000 2.386 177 A HA 0.681 5.021 4.320 0.032 0.000 0.248 177 A C 0.519 178.384 177.584 0.468 0.000 1.082 177 A CA 0.330 52.548 52.037 0.302 0.000 0.789 177 A CB 0.117 19.331 19.000 0.355 0.000 1.025 177 A HN 0.484 nan 8.150 nan 0.000 0.490 178 G N -0.671 108.398 108.800 0.448 0.000 2.932 178 G HA2 0.487 4.466 3.960 0.032 0.000 0.283 178 G HA3 0.487 4.466 3.960 0.032 0.000 0.283 178 G C -0.249 174.895 174.900 0.406 0.000 1.336 178 G CA 0.183 45.488 45.100 0.343 0.000 1.056 178 G HN 0.682 nan 8.290 nan 0.000 0.522 179 D N -1.187 119.231 120.400 0.031 0.000 2.342 179 D HA 0.137 4.796 4.640 0.032 0.000 0.221 179 D C 0.554 176.882 176.300 0.047 0.000 1.101 179 D CA 0.003 53.845 54.000 -0.264 0.000 0.837 179 D CB 0.207 40.764 40.800 -0.406 0.000 0.938 179 D HN 0.127 nan 8.370 nan 0.000 0.508 180 L N 0.093 121.455 121.223 0.233 0.000 2.323 180 L HA 0.681 5.040 4.340 0.032 0.000 0.265 180 L C 0.102 177.173 176.870 0.335 0.000 1.012 180 L CA -1.603 53.379 54.840 0.236 0.000 0.820 180 L CB 1.948 44.110 42.059 0.172 0.000 1.334 180 L HN -0.089 nan 8.230 nan 0.000 0.427 181 A N 0.423 123.440 122.820 0.328 0.000 2.386 181 A HA 0.469 4.809 4.320 0.032 0.000 0.248 181 A C 0.929 178.618 177.584 0.176 0.000 1.082 181 A CA 0.429 52.649 52.037 0.304 0.000 0.789 181 A CB 0.531 19.770 19.000 0.398 0.000 1.025 181 A HN 0.941 nan 8.150 nan 0.000 0.490 182 G N -0.274 108.597 108.800 0.119 0.000 2.762 182 G HA2 0.380 4.359 3.960 0.032 0.000 0.209 182 G HA3 0.380 4.359 3.960 0.032 0.000 0.209 182 G C 0.469 175.421 174.900 0.087 0.000 1.134 182 G CA 0.966 46.118 45.100 0.087 0.000 0.781 182 G HN 1.502 nan 8.290 nan 0.000 0.528 183 S N -2.136 113.627 115.700 0.105 0.000 2.570 183 S HA 0.661 5.150 4.470 0.032 0.000 0.270 183 S C 0.568 175.239 174.600 0.119 0.000 1.149 183 S CA 0.097 58.349 58.200 0.088 0.000 0.837 183 S CB 1.497 64.728 63.200 0.052 0.000 1.124 183 S HN 0.306 nan 8.310 nan 0.000 0.465 184 G N 1.499 110.353 108.800 0.092 0.000 2.688 184 G HA2 0.048 4.028 3.960 0.032 0.000 0.214 184 G HA3 0.048 4.028 3.960 0.032 0.000 0.214 184 G C 1.041 175.976 174.900 0.058 0.000 1.211 184 G CA 0.517 45.675 45.100 0.097 0.000 0.853 184 G HN 0.791 nan 8.290 nan 0.000 0.591 185 N N 1.318 120.036 118.700 0.031 0.000 2.381 185 N HA -0.072 4.687 4.740 0.032 0.000 0.182 185 N C 1.534 177.034 175.510 -0.017 0.000 1.025 185 N CA 1.832 54.887 53.050 0.007 0.000 0.888 185 N CB -0.867 37.624 38.487 0.007 0.000 0.965 185 N HN 0.357 nan 8.380 nan 0.000 0.438 186 T N -3.261 111.283 114.554 -0.016 0.000 3.223 186 T HA 0.093 4.462 4.350 0.032 0.000 0.259 186 T C 0.132 174.769 174.700 -0.105 0.000 1.015 186 T CA -0.045 62.026 62.100 -0.048 0.000 0.908 186 T CB -1.424 67.430 68.868 -0.023 0.000 1.054 186 T HN 0.322 nan 8.240 nan 0.000 0.567 187 T N 0.964 115.448 114.554 -0.117 0.000 2.817 187 T HA -0.241 4.129 4.350 0.032 0.000 0.463 187 T C -0.204 174.303 174.700 -0.322 0.000 0.778 187 T CA 0.428 62.366 62.100 -0.270 0.000 2.609 187 T CB -2.135 66.334 68.868 -0.665 0.000 1.527 187 T HN 0.708 nan 8.240 nan 0.000 0.470 188 N N 1.083 119.769 118.700 -0.023 0.000 2.384 188 N HA 0.529 5.289 4.740 0.032 0.000 0.301 188 N C 0.209 175.704 175.510 -0.026 0.000 1.133 188 N CA -1.044 51.980 53.050 -0.043 0.000 0.853 188 N CB 1.330 39.802 38.487 -0.026 0.000 1.241 188 N HN 0.435 nan 8.380 nan 0.000 0.502 189 I N 0.975 121.380 120.570 -0.275 0.000 2.529 189 I HA 0.146 4.336 4.170 0.032 0.000 0.284 189 I C 1.120 177.060 176.117 -0.295 0.000 1.082 189 I CA -0.108 60.748 61.300 -0.741 0.000 1.406 189 I CB 0.829 38.341 38.000 -0.813 0.000 1.405 189 I HN 0.465 nan 8.210 nan 0.000 0.548 190 G N 3.874 112.571 108.800 -0.172 0.000 2.389 190 G HA2 0.496 4.475 3.960 0.032 0.000 0.328 190 G HA3 0.496 4.475 3.960 0.032 0.000 0.328 190 G C -0.180 174.813 174.900 0.155 0.000 1.133 190 G CA -0.422 44.717 45.100 0.065 0.000 0.891 190 G HN 0.673 nan 8.290 nan 0.000 0.485 191 S N 0.704 116.542 115.700 0.231 0.000 2.666 191 S HA 0.614 5.104 4.470 0.032 0.000 0.279 191 S C 0.701 175.487 174.600 0.310 0.000 1.149 191 S CA -0.725 57.673 58.200 0.330 0.000 1.020 191 S CB 0.539 64.049 63.200 0.517 0.000 1.127 191 S HN 0.934 nan 8.310 nan 0.000 0.537 192 I N -0.869 119.876 120.570 0.292 0.000 2.662 192 I HA 0.429 4.618 4.170 0.032 0.000 0.291 192 I C -0.129 176.121 176.117 0.222 0.000 1.046 192 I CA -0.603 60.768 61.300 0.117 0.000 1.361 192 I CB 0.276 38.191 38.000 -0.141 0.000 1.429 192 I HN 0.798 nan 8.210 nan 0.000 0.558 193 H N 4.667 123.761 119.070 0.039 0.000 2.724 193 H HA 0.783 5.358 4.556 0.032 0.000 0.278 193 H C -0.875 174.420 175.328 -0.055 0.000 1.159 193 H CA -0.122 55.950 56.048 0.041 0.000 1.254 193 H CB 0.346 30.113 29.762 0.008 0.000 1.412 193 H HN 0.923 nan 8.280 nan 0.000 0.488 194 A N 4.166 126.846 122.820 -0.234 0.000 2.602 194 A HA 0.362 4.701 4.320 0.032 0.000 0.290 194 A C -1.160 176.318 177.584 -0.177 0.000 1.114 194 A CA -0.896 50.943 52.037 -0.331 0.000 0.683 194 A CB 0.976 19.744 19.000 -0.387 0.000 1.281 194 A HN 0.751 nan 8.150 nan 0.000 0.416 195 H N 0.440 119.449 119.070 -0.102 0.000 2.815 195 H HA 0.094 4.669 4.556 0.032 0.000 0.350 195 H C 1.072 176.480 175.328 0.134 0.000 1.080 195 H CA 1.268 57.327 56.048 0.018 0.000 1.433 195 H CB 0.568 30.323 29.762 -0.010 0.000 1.432 195 H HN 0.808 nan 8.280 nan 0.000 0.592 196 Y N 4.013 124.464 120.300 0.251 0.000 2.003 196 Y HA -0.460 4.111 4.550 0.035 0.000 0.261 196 Y C 2.570 178.541 175.900 0.117 0.000 1.211 196 Y CA 2.859 61.113 58.100 0.257 0.000 1.098 196 Y CB 0.013 38.583 38.460 0.183 0.000 0.925 196 Y HN 0.704 nan 8.280 nan 0.000 0.498 197 K N -0.113 120.470 120.400 0.306 0.000 2.293 197 K HA -0.243 4.096 4.320 0.032 0.000 0.204 197 K C 1.366 177.894 176.600 -0.119 0.000 1.045 197 K CA 2.064 58.403 56.287 0.086 0.000 0.933 197 K CB -0.425 32.145 32.500 0.118 0.000 0.736 197 K HN 0.488 nan 8.250 nan 0.000 0.463 198 D N 0.038 120.344 120.400 -0.156 0.000 2.183 198 D HA -0.086 4.573 4.640 0.032 0.000 0.203 198 D C 1.643 177.660 176.300 -0.471 0.000 0.969 198 D CA 0.934 54.758 54.000 -0.294 0.000 0.842 198 D CB -0.178 40.432 40.800 -0.318 0.000 0.957 198 D HN 0.288 nan 8.370 nan 0.000 0.484 199 F N 0.872 120.520 119.950 -0.504 0.000 2.259 199 F HA -0.133 4.412 4.527 0.030 0.000 0.298 199 F C 2.452 177.737 175.800 -0.859 0.000 1.088 199 F CA 0.448 57.960 58.000 -0.813 0.000 1.358 199 F CB -0.160 37.964 39.000 -1.460 0.000 1.040 199 F HN -0.179 nan 8.300 nan 0.000 0.505 200 V N -0.525 119.037 119.914 -0.586 0.000 2.407 200 V HA -0.201 3.938 4.120 0.032 0.000 0.245 200 V C 1.737 177.685 176.094 -0.244 0.000 1.041 200 V CA 1.607 63.678 62.300 -0.382 0.000 1.040 200 V CB -0.541 31.128 31.823 -0.258 0.000 0.671 200 V HN 0.269 nan 8.190 nan 0.000 0.455 201 E N 0.369 120.437 120.200 -0.220 0.000 2.511 201 E HA 0.131 4.500 4.350 0.032 0.000 0.196 201 E C 1.544 178.030 176.600 -0.190 0.000 1.066 201 E CA 0.494 56.794 56.400 -0.165 0.000 0.871 201 E CB -0.132 29.490 29.700 -0.129 0.000 0.863 201 E HN 0.667 nan 8.360 nan 0.000 0.520 202 G N 2.763 111.412 108.800 -0.250 0.000 2.305 202 G HA2 -0.274 3.705 3.960 0.032 0.000 0.287 202 G HA3 -0.274 3.705 3.960 0.032 0.000 0.287 202 G C 0.142 174.904 174.900 -0.231 0.000 1.036 202 G CA 0.130 45.072 45.100 -0.263 0.000 0.887 202 G HN 0.033 nan 8.290 nan 0.000 0.505 203 K N 1.021 121.278 120.400 -0.239 0.000 2.737 203 K HA 0.332 4.671 4.320 0.032 0.000 0.251 203 K C 1.350 177.831 176.600 -0.199 0.000 1.280 203 K CA 0.486 56.658 56.287 -0.191 0.000 1.219 203 K CB 0.054 32.445 32.500 -0.182 0.000 1.587 203 K HN 0.469 nan 8.250 nan 0.000 0.279 204 G N 0.278 108.980 108.800 -0.163 0.000 2.510 204 G HA2 0.359 4.338 3.960 0.032 0.000 0.280 204 G HA3 0.359 4.338 3.960 0.032 0.000 0.280 204 G C 1.001 175.874 174.900 -0.045 0.000 1.386 204 G CA -0.590 44.447 45.100 -0.105 0.000 1.047 204 G HN 0.391 nan 8.290 nan 0.000 0.527 205 I N -3.911 116.657 120.570 -0.003 0.000 4.312 205 I HA 0.447 4.636 4.170 0.032 0.000 0.324 205 I C -0.121 175.941 176.117 -0.093 0.000 1.298 205 I CA -0.300 60.948 61.300 -0.087 0.000 1.231 205 I CB 0.228 38.106 38.000 -0.202 0.000 1.152 205 I HN 0.031 nan 8.210 nan 0.000 0.421 206 F N 3.419 123.455 119.950 0.144 0.000 2.443 206 F HA 0.187 4.736 4.527 0.037 0.000 0.353 206 F C 1.313 177.310 175.800 0.327 0.000 1.101 206 F CA 0.122 58.267 58.000 0.243 0.000 1.226 206 F CB 0.516 39.746 39.000 0.383 0.000 1.140 206 F HN -0.072 nan 8.300 nan 0.000 0.557 207 D N 0.368 121.006 120.400 0.396 0.000 2.224 207 D HA -0.040 4.620 4.640 0.032 0.000 0.205 207 D C 0.497 176.967 176.300 0.284 0.000 0.965 207 D CA 1.059 55.243 54.000 0.306 0.000 0.852 207 D CB 0.161 41.073 40.800 0.188 0.000 0.947 207 D HN 0.424 nan 8.370 nan 0.000 0.494 208 S N -1.705 114.082 115.700 0.145 0.000 2.596 208 S HA 0.254 4.743 4.470 0.032 0.000 0.270 208 S C 0.526 174.680 174.600 -0.742 0.000 1.155 208 S CA -0.874 57.080 58.200 -0.410 0.000 0.827 208 S CB 2.207 65.289 63.200 -0.196 0.000 1.130 208 S HN -0.065 nan 8.310 nan 0.000 0.467 209 E N 0.625 119.907 120.200 -1.531 0.000 2.265 209 E HA -0.175 4.195 4.350 0.032 0.000 0.196 209 E C 0.595 177.069 176.600 -0.211 0.000 0.996 209 E CA 1.855 57.646 56.400 -1.016 0.000 0.832 209 E CB -0.353 28.647 29.700 -1.166 0.000 0.756 209 E HN 0.720 nan 8.360 nan 0.000 0.491 210 D N 0.269 120.552 120.400 -0.195 0.000 2.117 210 D HA -0.173 4.486 4.640 0.032 0.000 0.198 210 D C 1.743 178.088 176.300 0.074 0.000 0.982 210 D CA 1.341 55.331 54.000 -0.017 0.000 0.828 210 D CB -0.028 40.763 40.800 -0.014 0.000 0.967 210 D HN 0.294 nan 8.370 nan 0.000 0.464 211 E N -0.602 119.674 120.200 0.128 0.000 2.152 211 E HA -0.149 4.221 4.350 0.032 0.000 0.192 211 E C 1.727 178.447 176.600 0.200 0.000 0.983 211 E CA 0.312 56.890 56.400 0.297 0.000 0.818 211 E CB -0.067 29.906 29.700 0.455 0.000 0.758 211 E HN 0.317 nan 8.360 nan 0.000 0.467 212 F N 1.323 121.149 119.950 -0.207 0.000 2.051 212 F HA -0.192 4.348 4.527 0.022 0.000 0.296 212 F C 1.781 177.397 175.800 -0.308 0.000 1.122 212 F CA 1.540 59.029 58.000 -0.851 0.000 1.201 212 F CB -0.451 38.256 39.000 -0.489 0.000 0.978 212 F HN -0.022 nan 8.300 nan 0.000 0.472 213 L N 0.304 121.311 121.223 -0.360 0.000 2.042 213 L HA -0.249 4.110 4.340 0.032 0.000 0.210 213 L C 2.200 178.937 176.870 -0.220 0.000 1.076 213 L CA 1.994 56.615 54.840 -0.366 0.000 0.749 213 L CB -0.885 41.190 42.059 0.026 0.000 0.893 213 L HN 0.260 nan 8.230 nan 0.000 0.432 214 D N -1.303 119.046 120.400 -0.085 0.000 2.224 214 D HA -0.229 4.430 4.640 0.032 0.000 0.205 214 D C 2.010 178.238 176.300 -0.119 0.000 0.965 214 D CA 0.706 54.709 54.000 0.005 0.000 0.852 214 D CB 0.040 40.947 40.800 0.177 0.000 0.947 214 D HN 0.294 nan 8.370 nan 0.000 0.494 215 Y N -0.654 119.350 120.300 -0.492 0.000 2.133 215 Y HA -0.122 4.445 4.550 0.029 0.000 0.287 215 Y C 1.436 176.957 175.900 -0.630 0.000 1.134 215 Y CA 1.646 59.271 58.100 -0.792 0.000 1.133 215 Y CB -0.472 37.553 38.460 -0.726 0.000 0.987 215 Y HN 0.046 nan 8.280 nan 0.000 0.502 216 W N 0.364 121.539 121.300 -0.208 0.000 2.825 216 W HA 0.055 4.730 4.660 0.026 0.000 0.243 216 W C 2.030 178.418 176.519 -0.219 0.000 1.293 216 W CA 0.419 57.590 57.345 -0.291 0.000 1.403 216 W CB 0.044 29.219 29.460 -0.474 0.000 1.134 216 W HN -0.081 nan 8.180 nan 0.000 0.666 217 R N -0.327 120.152 120.500 -0.035 0.000 2.280 217 R HA 0.074 4.434 4.340 0.032 0.000 0.195 217 R C 1.136 177.436 176.300 -0.000 0.000 0.935 217 R CA 0.508 56.609 56.100 0.002 0.000 1.033 217 R CB -0.040 30.257 30.300 -0.005 0.000 0.964 217 R HN 0.165 nan 8.270 nan 0.000 0.489 218 N N -0.513 118.151 118.700 -0.059 0.000 2.171 218 N HA -0.036 4.724 4.740 0.032 0.000 0.212 218 N C -0.754 174.542 175.510 -0.357 0.000 1.184 218 N CA -0.049 52.932 53.050 -0.115 0.000 0.888 218 N CB 0.615 39.095 38.487 -0.011 0.000 1.038 218 N HN 0.053 nan 8.380 nan 0.000 0.517 219 Y N 3.526 123.494 120.300 -0.553 0.000 2.605 219 Y HA -0.028 4.542 4.550 0.033 0.000 0.336 219 Y C 0.514 176.143 175.900 -0.453 0.000 1.111 219 Y CA -0.044 57.605 58.100 -0.753 0.000 1.422 219 Y CB 0.115 38.035 38.460 -0.900 0.000 1.193 219 Y HN -0.093 nan 8.280 nan 0.000 0.526 220 E N 6.130 125.872 120.200 -0.763 0.000 2.338 220 E HA 0.046 4.415 4.350 0.032 0.000 0.272 220 E C 0.918 177.236 176.600 -0.470 0.000 1.029 220 E CA -0.208 55.900 56.400 -0.486 0.000 0.872 220 E CB 0.802 30.221 29.700 -0.467 0.000 1.015 220 E HN 0.781 nan 8.360 nan 0.000 0.417 221 R N 0.614 121.029 120.500 -0.142 0.000 2.261 221 R HA -0.094 4.265 4.340 0.032 0.000 0.236 221 R C 0.596 176.853 176.300 -0.071 0.000 1.141 221 R CA 1.243 57.345 56.100 0.003 0.000 1.001 221 R CB -0.092 30.242 30.300 0.057 0.000 0.866 221 R HN 0.499 nan 8.270 nan 0.000 0.468 222 T N -3.696 110.755 114.554 -0.172 0.000 2.971 222 T HA 0.143 4.512 4.350 0.032 0.000 0.304 222 T C 0.856 175.444 174.700 -0.187 0.000 1.038 222 T CA -0.426 61.593 62.100 -0.135 0.000 1.007 222 T CB 1.895 70.714 68.868 -0.082 0.000 1.055 222 T HN 0.035 nan 8.240 nan 0.000 0.451 223 S N 1.845 117.458 115.700 -0.145 0.000 2.421 223 S HA -0.334 4.155 4.470 0.032 0.000 0.239 223 S C 2.291 176.813 174.600 -0.129 0.000 1.054 223 S CA 2.242 60.361 58.200 -0.135 0.000 1.035 223 S CB -1.334 61.827 63.200 -0.065 0.000 0.840 223 S HN 1.166 nan 8.310 nan 0.000 0.475 224 Q N 1.007 120.744 119.800 -0.105 0.000 2.020 224 Q HA 0.211 4.570 4.340 0.032 0.000 0.202 224 Q C 2.857 178.789 176.000 -0.114 0.000 0.982 224 Q CA 2.175 57.925 55.803 -0.089 0.000 0.838 224 Q CB -1.769 26.930 28.738 -0.066 0.000 0.899 224 Q HN 1.445 nan 8.270 nan 0.000 0.423 225 L N 0.063 121.201 121.223 -0.142 0.000 2.478 225 L HA 0.170 4.529 4.340 0.032 0.000 0.223 225 L C 2.492 179.221 176.870 -0.235 0.000 1.140 225 L CA 1.805 56.547 54.840 -0.162 0.000 0.842 225 L CB -0.996 40.968 42.059 -0.157 0.000 0.953 225 L HN 0.583 nan 8.230 nan 0.000 0.452 226 R N -0.633 119.699 120.500 -0.281 0.000 2.066 226 R HA -0.041 4.318 4.340 0.032 0.000 0.224 226 R C 2.331 178.472 176.300 -0.264 0.000 1.122 226 R CA 1.026 56.898 56.100 -0.378 0.000 0.974 226 R CB -0.266 29.754 30.300 -0.467 0.000 0.871 226 R HN 0.633 nan 8.270 nan 0.000 0.435 227 N N 1.403 120.004 118.700 -0.165 0.000 2.096 227 N HA -0.211 4.549 4.740 0.032 0.000 0.195 227 N C 1.100 176.568 175.510 -0.071 0.000 1.017 227 N CA 1.612 54.605 53.050 -0.095 0.000 0.870 227 N CB -0.427 38.023 38.487 -0.062 0.000 1.024 227 N HN 0.251 nan 8.380 nan 0.000 0.434 228 D N -0.043 120.310 120.400 -0.078 0.000 2.277 228 D HA -0.037 4.623 4.640 0.032 0.000 0.208 228 D C 1.712 177.994 176.300 -0.030 0.000 0.962 228 D CA 0.649 54.628 54.000 -0.035 0.000 0.865 228 D CB 0.350 41.134 40.800 -0.027 0.000 0.939 228 D HN 0.386 nan 8.370 nan 0.000 0.510 229 K N -0.619 119.697 120.400 -0.140 0.000 2.218 229 K HA 0.034 4.373 4.320 0.032 0.000 0.222 229 K C -0.426 176.046 176.600 -0.213 0.000 1.030 229 K CA 0.356 56.491 56.287 -0.253 0.000 0.946 229 K CB 0.604 32.793 32.500 -0.518 0.000 1.000 229 K HN 0.037 nan 8.250 nan 0.000 0.461 230 Y N -2.244 117.852 120.300 -0.341 0.000 2.457 230 Y HA 0.365 4.934 4.550 0.033 0.000 0.322 230 Y C -0.859 174.929 175.900 -0.187 0.000 1.218 230 Y CA -1.025 56.928 58.100 -0.246 0.000 1.116 230 Y CB 0.290 38.574 38.460 -0.293 0.000 1.335 230 Y HN 0.075 nan 8.280 nan 0.000 0.452 231 N N 1.774 120.544 118.700 0.117 0.000 2.184 231 N HA 0.114 4.874 4.740 0.032 0.000 0.206 231 N C -1.056 174.622 175.510 0.280 0.000 1.151 231 N CA 0.364 53.497 53.050 0.139 0.000 0.878 231 N CB 0.439 38.962 38.487 0.060 0.000 1.014 231 N HN 0.908 nan 8.380 nan 0.000 0.512 232 N N -1.208 117.691 118.700 0.332 0.000 3.378 232 N HA 0.097 4.856 4.740 0.032 0.000 0.294 232 N C 0.333 176.043 175.510 0.333 0.000 1.544 232 N CA -0.685 52.542 53.050 0.295 0.000 0.872 232 N CB 0.436 39.006 38.487 0.139 0.000 1.670 232 N HN -0.274 nan 8.380 nan 0.000 0.551 233 I N 0.249 120.872 120.570 0.087 0.000 2.252 233 I HA -0.081 4.109 4.170 0.032 0.000 0.245 233 I C 1.531 177.705 176.117 0.096 0.000 1.102 233 I CA 1.687 62.989 61.300 0.004 0.000 1.385 233 I CB -0.489 37.340 38.000 -0.286 0.000 1.064 233 I HN 0.611 nan 8.210 nan 0.000 0.414 234 S N 0.152 115.886 115.700 0.057 0.000 2.368 234 S HA -0.183 4.306 4.470 0.032 0.000 0.225 234 S C 1.861 176.503 174.600 0.070 0.000 1.030 234 S CA 1.478 59.707 58.200 0.048 0.000 0.999 234 S CB -0.422 62.797 63.200 0.032 0.000 0.844 234 S HN 0.541 nan 8.310 nan 0.000 0.459 235 E N -0.088 120.178 120.200 0.110 0.000 2.106 235 E HA -0.139 4.231 4.350 0.032 0.000 0.192 235 E C 1.851 178.523 176.600 0.119 0.000 0.984 235 E CA 0.966 57.443 56.400 0.128 0.000 0.806 235 E CB -0.223 29.572 29.700 0.158 0.000 0.750 235 E HN 0.616 nan 8.360 nan 0.000 0.458 236 Y N 2.013 122.271 120.300 -0.070 0.000 2.145 236 Y HA -0.192 4.375 4.550 0.029 0.000 0.286 236 Y C 1.968 177.844 175.900 -0.040 0.000 1.145 236 Y CA 1.643 59.517 58.100 -0.376 0.000 1.148 236 Y CB -0.067 38.174 38.460 -0.365 0.000 0.981 236 Y HN -0.182 nan 8.280 nan 0.000 0.507 237 R N -0.045 120.355 120.500 -0.167 0.000 2.152 237 R HA -0.138 4.221 4.340 0.032 0.000 0.232 237 R C 2.286 178.509 176.300 -0.129 0.000 1.117 237 R CA 1.187 57.163 56.100 -0.206 0.000 0.981 237 R CB -0.925 29.347 30.300 -0.046 0.000 0.870 237 R HN 0.643 nan 8.270 nan 0.000 0.451 238 N N 0.553 119.230 118.700 -0.037 0.000 2.250 238 N HA -0.183 4.576 4.740 0.032 0.000 0.181 238 N C 1.500 177.020 175.510 0.018 0.000 1.017 238 N CA 0.950 53.998 53.050 -0.003 0.000 0.866 238 N CB -0.719 37.791 38.487 0.039 0.000 0.985 238 N HN 0.391 nan 8.380 nan 0.000 0.429 239 W N 1.107 122.307 121.300 -0.167 0.000 2.335 239 W HA -0.073 4.604 4.660 0.028 0.000 0.311 239 W C 1.727 178.129 176.519 -0.196 0.000 1.213 239 W CA 1.531 58.792 57.345 -0.140 0.000 1.274 239 W CB -0.109 29.289 29.460 -0.103 0.000 1.148 239 W HN 0.215 nan 8.180 nan 0.000 0.498 240 I N 0.457 120.875 120.570 -0.253 0.000 2.127 240 I HA -0.321 3.869 4.170 0.032 0.000 0.241 240 I C 2.983 178.917 176.117 -0.305 0.000 1.075 240 I CA 2.506 63.556 61.300 -0.416 0.000 1.334 240 I CB -2.198 35.554 38.000 -0.413 0.000 1.040 240 I HN 0.343 nan 8.210 nan 0.000 0.405 241 Y N 1.544 121.722 120.300 -0.203 0.000 2.114 241 Y HA -0.237 4.332 4.550 0.032 0.000 0.282 241 Y C 2.637 178.451 175.900 -0.142 0.000 1.165 241 Y CA 2.103 60.119 58.100 -0.139 0.000 1.148 241 Y CB -1.281 37.125 38.460 -0.090 0.000 0.972 241 Y HN 0.233 nan 8.280 nan 0.000 0.504 242 R N 0.081 120.492 120.500 -0.148 0.000 2.357 242 R HA 0.205 4.565 4.340 0.032 0.000 0.202 242 R C 1.457 177.635 176.300 -0.204 0.000 1.047 242 R CA 0.559 56.577 56.100 -0.137 0.000 1.034 242 R CB -0.370 29.877 30.300 -0.087 0.000 0.875 242 R HN 0.918 nan 8.270 nan 0.000 0.473 243 G N 1.590 110.218 108.800 -0.286 0.000 2.215 243 G HA2 -0.266 3.713 3.960 0.032 0.000 0.198 243 G HA3 -0.266 3.713 3.960 0.032 0.000 0.198 243 G C -0.007 174.591 174.900 -0.502 0.000 1.047 243 G CA -0.200 44.714 45.100 -0.311 0.000 0.747 243 G HN 0.349 nan 8.290 nan 0.000 0.495 244 R N -2.483 117.489 120.500 -0.880 0.000 3.641 244 R HA -0.157 4.202 4.340 0.032 0.000 0.286 244 R C 0.744 176.214 176.300 -1.383 0.000 1.153 244 R CA 2.480 57.566 56.100 -1.690 0.000 0.775 244 R CB -2.358 27.345 30.300 -0.995 0.000 1.215 244 R HN 2.038 nan 8.270 nan 0.000 0.474 245 K N 0.000 119.825 120.400 -0.958 0.000 2.780 245 K HA 0.000 4.339 4.320 0.032 0.000 0.191 245 K CA 0.000 56.139 56.287 -0.247 0.000 0.838 245 K CB 0.000 32.421 32.500 -0.132 0.000 1.064 245 K HN 0.000 nan 8.250 nan 0.000 0.543