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 1cvn_1_C DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP SYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVDKR LSAVVSYPNA DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNST HETNALHFMF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE DGNLELTRVS SNGSPQGSSV GRALFYAPVH IWESSAVVAS FEATFTFLIK DATA SEQUENCE SPDSHPADGI AFFISNIDSS IPSGSTGRLL GLFPDAN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.587 177.584 0.005 0.000 1.274 1 A CA 0.000 52.040 52.037 0.005 0.000 0.836 1 A CB 0.000 19.010 19.000 0.017 0.000 0.831 2 D N 1.155 121.550 120.400 -0.008 0.000 2.313 2 D HA 0.531 5.142 4.640 -0.049 0.000 0.247 2 D C -0.236 176.072 176.300 0.014 0.000 1.094 2 D CA 0.578 54.569 54.000 -0.015 0.000 0.925 2 D CB 1.207 41.965 40.800 -0.070 0.000 1.188 2 D HN 0.357 nan 8.370 nan 0.000 0.430 3 T N 2.344 116.916 114.554 0.030 0.000 2.770 3 T HA 0.395 4.715 4.350 -0.049 0.000 0.297 3 T C 0.048 174.781 174.700 0.055 0.000 0.997 3 T CA -0.560 61.577 62.100 0.062 0.000 0.949 3 T CB 0.360 69.277 68.868 0.081 0.000 0.941 3 T HN 0.110 nan 8.240 nan 0.000 0.457 4 I N 3.914 124.527 120.570 0.071 0.000 2.433 4 I HA 0.476 4.617 4.170 -0.049 0.000 0.292 4 I C -0.405 175.793 176.117 0.135 0.000 1.001 4 I CA -0.920 60.410 61.300 0.050 0.000 1.119 4 I CB 1.890 39.806 38.000 -0.140 0.000 1.289 4 I HN 0.278 nan 8.210 nan 0.000 0.438 5 V N 5.405 125.386 119.914 0.112 0.000 2.409 5 V HA 0.800 4.890 4.120 -0.049 0.000 0.290 5 V C 0.031 176.199 176.094 0.123 0.000 1.017 5 V CA -0.380 62.000 62.300 0.133 0.000 0.841 5 V CB 1.596 33.491 31.823 0.119 0.000 1.003 5 V HN 0.921 nan 8.190 nan 0.000 0.426 6 A N 4.377 127.295 122.820 0.164 0.000 2.527 6 A HA 0.949 5.240 4.320 -0.049 0.000 0.293 6 A C -1.351 176.352 177.584 0.199 0.000 1.117 6 A CA -0.650 51.483 52.037 0.160 0.000 0.723 6 A CB 2.304 21.383 19.000 0.133 0.000 1.313 6 A HN 0.579 nan 8.150 nan 0.000 0.411 7 V N 2.096 122.152 119.914 0.237 0.000 2.378 7 V HA 0.397 4.488 4.120 -0.049 0.000 0.288 7 V C -0.227 175.958 176.094 0.152 0.000 1.016 7 V CA -0.389 62.041 62.300 0.217 0.000 0.840 7 V CB 1.126 33.125 31.823 0.294 0.000 0.994 7 V HN 0.997 nan 8.190 nan 0.000 0.431 8 E N 5.209 125.460 120.200 0.085 0.000 2.214 8 E HA 0.678 4.998 4.350 -0.049 0.000 0.274 8 E C -1.325 175.218 176.600 -0.095 0.000 0.977 8 E CA -0.959 55.455 56.400 0.022 0.000 0.827 8 E CB 1.950 31.680 29.700 0.050 0.000 1.130 8 E HN 0.360 nan 8.360 nan 0.000 0.394 9 L N 2.875 124.003 121.223 -0.158 0.000 2.435 9 L HA 0.225 4.536 4.340 -0.049 0.000 0.253 9 L C -0.770 176.072 176.870 -0.047 0.000 1.087 9 L CA -0.345 54.278 54.840 -0.362 0.000 0.950 9 L CB 0.729 42.441 42.059 -0.579 0.000 1.304 9 L HN 0.606 nan 8.230 nan 0.000 0.453 10 D N 0.574 120.929 120.400 -0.076 0.000 2.374 10 D HA 0.091 4.702 4.640 -0.049 0.000 0.240 10 D C 1.355 177.719 176.300 0.108 0.000 1.229 10 D CA 0.147 54.099 54.000 -0.079 0.000 0.895 10 D CB 1.129 41.653 40.800 -0.459 0.000 1.046 10 D HN 0.549 nan 8.370 nan 0.000 0.498 11 T N 0.975 115.676 114.554 0.245 0.000 3.088 11 T HA -0.020 4.300 4.350 -0.049 0.000 0.259 11 T C 0.573 175.417 174.700 0.240 0.000 1.122 11 T CA 0.215 62.458 62.100 0.238 0.000 1.095 11 T CB -0.098 68.905 68.868 0.225 0.000 0.930 11 T HN 0.326 nan 8.240 nan 0.000 0.508 12 Y N 3.184 123.552 120.300 0.114 0.000 2.332 12 Y HA 0.447 4.967 4.550 -0.049 0.000 0.326 12 Y C -2.853 173.123 175.900 0.128 0.000 0.978 12 Y CA -2.996 55.165 58.100 0.103 0.000 1.205 12 Y CB 2.036 40.553 38.460 0.096 0.000 1.131 12 Y HN -0.056 nan 8.280 nan 0.000 0.462 13 P HA 0.169 nan 4.420 nan 0.000 0.276 13 P C -1.331 175.844 177.300 -0.208 0.000 1.253 13 P CA -0.092 62.915 63.100 -0.156 0.000 0.766 13 P CB 0.763 32.340 31.700 -0.204 0.000 0.845 14 N N 1.360 120.061 118.700 0.003 0.000 2.976 14 N HA 0.074 4.784 4.740 -0.049 0.000 0.255 14 N C 1.450 176.951 175.510 -0.015 0.000 1.312 14 N CA -0.275 52.808 53.050 0.055 0.000 0.897 14 N CB 0.357 38.925 38.487 0.135 0.000 1.184 14 N HN 0.367 nan 8.380 nan 0.000 0.497 15 T N -2.117 112.395 114.554 -0.070 0.000 2.822 15 T HA -0.265 4.056 4.350 -0.049 0.000 0.270 15 T C 1.451 176.117 174.700 -0.057 0.000 1.064 15 T CA 1.507 63.553 62.100 -0.089 0.000 1.131 15 T CB -0.169 68.637 68.868 -0.103 0.000 0.858 15 T HN 0.417 nan 8.240 nan 0.000 0.483 16 D N 2.709 123.092 120.400 -0.028 0.000 2.219 16 D HA -0.108 4.502 4.640 -0.049 0.000 0.205 16 D C 1.764 178.051 176.300 -0.020 0.000 0.970 16 D CA 1.019 55.008 54.000 -0.018 0.000 0.851 16 D CB -0.584 40.216 40.800 -0.000 0.000 0.943 16 D HN 0.789 nan 8.370 nan 0.000 0.488 17 I N -4.853 115.707 120.570 -0.018 0.000 3.889 17 I HA 0.609 4.749 4.170 -0.049 0.000 0.332 17 I C 1.193 177.283 176.117 -0.044 0.000 1.493 17 I CA -0.112 61.173 61.300 -0.026 0.000 1.158 17 I CB 0.657 38.649 38.000 -0.013 0.000 1.117 17 I HN 0.064 nan 8.210 nan 0.000 0.411 18 G N 0.469 109.235 108.800 -0.057 0.000 2.179 18 G HA2 -0.229 3.701 3.960 -0.049 0.000 0.220 18 G HA3 -0.229 3.701 3.960 -0.049 0.000 0.220 18 G C -0.222 174.609 174.900 -0.114 0.000 0.990 18 G CA -0.056 44.997 45.100 -0.079 0.000 0.646 18 G HN 0.452 nan 8.290 nan 0.000 0.517 19 D N 1.830 122.165 120.400 -0.108 0.000 2.382 19 D HA 0.474 5.084 4.640 -0.049 0.000 0.240 19 D C -1.781 174.312 176.300 -0.345 0.000 1.146 19 D CA -0.808 53.076 54.000 -0.193 0.000 0.897 19 D CB 0.896 41.660 40.800 -0.059 0.000 1.197 19 D HN 0.146 nan 8.370 nan 0.000 0.432 20 P HA 0.079 nan 4.420 nan 0.000 0.274 20 P C 0.144 177.030 177.300 -0.690 0.000 1.246 20 P CA -0.275 62.382 63.100 -0.739 0.000 0.795 20 P CB 0.490 31.536 31.700 -1.091 0.000 1.006 21 S N -0.177 115.134 115.700 -0.649 0.000 2.881 21 S HA 0.089 4.530 4.470 -0.049 0.000 0.228 21 S C -0.118 174.344 174.600 -0.230 0.000 0.965 21 S CA 0.133 58.121 58.200 -0.354 0.000 0.998 21 S CB -1.454 61.646 63.200 -0.166 0.000 0.795 21 S HN 0.469 nan 8.310 nan 0.000 0.518 22 Y N -4.528 115.762 120.300 -0.017 0.000 2.677 22 Y HA 0.717 5.237 4.550 -0.049 0.000 0.334 22 Y C -3.591 172.439 175.900 0.218 0.000 1.196 22 Y CA -3.578 54.551 58.100 0.049 0.000 1.059 22 Y CB -0.281 38.205 38.460 0.043 0.000 1.315 22 Y HN -0.210 nan 8.280 nan 0.000 0.455 23 P HA 0.148 nan 4.420 nan 0.000 0.266 23 P C -0.717 177.014 177.300 0.718 0.000 1.193 23 P CA 1.032 64.396 63.100 0.439 0.000 0.770 23 P CB 0.217 32.002 31.700 0.141 0.000 0.836 24 H N 0.681 120.063 119.070 0.520 0.000 2.932 24 H HA 0.551 5.077 4.556 -0.049 0.000 0.307 24 H C -0.944 174.595 175.328 0.351 0.000 1.391 24 H CA -1.034 55.307 56.048 0.488 0.000 1.130 24 H CB 0.433 30.407 29.762 0.354 0.000 1.836 24 H HN 0.302 nan 8.280 nan 0.000 0.522 25 I N -0.935 119.773 120.570 0.230 0.000 2.603 25 I HA 0.899 5.039 4.170 -0.049 0.000 0.300 25 I C -0.236 175.957 176.117 0.127 0.000 1.017 25 I CA -0.866 60.432 61.300 -0.003 0.000 1.098 25 I CB 2.284 40.187 38.000 -0.162 0.000 1.279 25 I HN 0.820 nan 8.210 nan 0.000 0.437 26 G N 4.929 113.781 108.800 0.087 0.000 2.692 26 G HA2 0.665 4.596 3.960 -0.049 0.000 0.291 26 G HA3 0.665 4.596 3.960 -0.049 0.000 0.291 26 G C -1.514 173.435 174.900 0.082 0.000 1.423 26 G CA -0.830 44.338 45.100 0.114 0.000 0.843 26 G HN 0.632 nan 8.290 nan 0.000 0.486 27 I N 1.584 122.182 120.570 0.046 0.000 2.328 27 I HA 0.250 4.390 4.170 -0.049 0.000 0.287 27 I C -1.034 175.066 176.117 -0.028 0.000 1.012 27 I CA -0.724 60.598 61.300 0.036 0.000 1.195 27 I CB 1.689 39.707 38.000 0.031 0.000 1.350 27 I HN 0.208 nan 8.210 nan 0.000 0.464 28 D N 7.933 128.366 120.400 0.054 0.000 2.280 28 D HA 0.387 4.998 4.640 -0.049 0.000 0.236 28 D C -0.197 176.155 176.300 0.087 0.000 1.082 28 D CA -0.153 53.880 54.000 0.055 0.000 0.834 28 D CB 2.194 43.115 40.800 0.203 0.000 1.100 28 D HN 0.192 nan 8.370 nan 0.000 0.486 29 I N 2.629 123.204 120.570 0.009 0.000 2.428 29 I HA 0.112 4.253 4.170 -0.049 0.000 0.279 29 I C 0.794 176.944 176.117 0.055 0.000 1.040 29 I CA -0.407 60.927 61.300 0.057 0.000 1.171 29 I CB 0.568 38.593 38.000 0.042 0.000 1.312 29 I HN 0.425 nan 8.210 nan 0.000 0.470 30 K N 1.607 122.097 120.400 0.150 0.000 3.274 30 K HA -0.201 4.089 4.320 -0.049 0.000 0.300 30 K C 0.263 176.880 176.600 0.028 0.000 1.230 30 K CA 1.017 57.405 56.287 0.168 0.000 0.884 30 K CB -0.875 31.684 32.500 0.098 0.000 1.242 30 K HN 0.637 nan 8.250 nan 0.000 0.467 31 S N -0.918 114.625 115.700 -0.261 0.000 2.547 31 S HA 0.331 4.772 4.470 -0.049 0.000 0.270 31 S C 0.174 174.045 174.600 -1.215 0.000 1.150 31 S CA -0.350 57.432 58.200 -0.697 0.000 0.850 31 S CB 2.319 65.322 63.200 -0.328 0.000 1.118 31 S HN 0.068 nan 8.310 nan 0.000 0.461 32 V N 3.399 122.471 119.914 -1.403 0.000 3.141 32 V HA 0.237 4.327 4.120 -0.049 0.000 0.265 32 V C 0.868 176.764 176.094 -0.330 0.000 1.126 32 V CA 1.140 62.920 62.300 -0.866 0.000 1.141 32 V CB -0.576 30.987 31.823 -0.434 0.000 0.743 32 V HN 0.707 nan 8.190 nan 0.000 0.492 33 R N 1.678 121.998 120.500 -0.300 0.000 2.419 33 R HA 0.270 4.581 4.340 -0.049 0.000 0.305 33 R C 0.422 176.633 176.300 -0.148 0.000 1.242 33 R CA -0.052 55.950 56.100 -0.164 0.000 1.105 33 R CB 0.345 30.558 30.300 -0.144 0.000 1.116 33 R HN 0.398 nan 8.270 nan 0.000 0.523 34 S N 2.801 118.445 115.700 -0.094 0.000 2.573 34 S HA -0.045 4.395 4.470 -0.049 0.000 0.297 34 S C 1.155 175.674 174.600 -0.136 0.000 1.280 34 S CA -0.195 57.954 58.200 -0.085 0.000 1.061 34 S CB 0.689 63.889 63.200 -0.000 0.000 0.812 34 S HN 0.446 nan 8.310 nan 0.000 0.500 35 K N 0.988 121.241 120.400 -0.246 0.000 2.365 35 K HA 0.125 4.416 4.320 -0.049 0.000 0.199 35 K C 0.395 176.833 176.600 -0.270 0.000 1.045 35 K CA 0.849 56.919 56.287 -0.361 0.000 0.962 35 K CB -0.126 31.869 32.500 -0.842 0.000 0.759 35 K HN 0.498 nan 8.250 nan 0.000 0.469 36 K N 0.153 120.443 120.400 -0.183 0.000 2.557 36 K HA 0.187 4.478 4.320 -0.049 0.000 0.257 36 K C -1.369 175.254 176.600 0.039 0.000 0.933 36 K CA -0.303 55.968 56.287 -0.026 0.000 0.820 36 K CB 1.511 34.042 32.500 0.052 0.000 1.330 36 K HN 0.038 nan 8.250 nan 0.000 0.432 37 T N -0.216 114.388 114.554 0.083 0.000 2.865 37 T HA 0.953 5.274 4.350 -0.049 0.000 0.294 37 T C -1.135 173.672 174.700 0.179 0.000 1.119 37 T CA -0.736 61.456 62.100 0.152 0.000 1.007 37 T CB 1.802 70.760 68.868 0.151 0.000 1.225 37 T HN 0.711 nan 8.240 nan 0.000 0.515 38 A N 0.973 123.943 122.820 0.250 0.000 2.547 38 A HA 0.724 5.014 4.320 -0.049 0.000 0.297 38 A C -0.577 177.219 177.584 0.352 0.000 1.056 38 A CA -1.021 51.162 52.037 0.243 0.000 0.688 38 A CB 1.501 20.604 19.000 0.171 0.000 1.282 38 A HN 1.069 nan 8.150 nan 0.000 0.400 39 K N 0.889 121.458 120.400 0.281 0.000 2.451 39 K HA 0.197 4.487 4.320 -0.049 0.000 0.280 39 K C -1.043 175.731 176.600 0.291 0.000 1.020 39 K CA 0.304 56.696 56.287 0.175 0.000 1.008 39 K CB 0.382 32.676 32.500 -0.343 0.000 0.917 39 K HN 0.646 nan 8.250 nan 0.000 0.478 40 W N 5.497 126.884 121.300 0.145 0.000 2.619 40 W HA 0.311 4.942 4.660 -0.049 0.000 0.327 40 W C -1.141 175.459 176.519 0.136 0.000 1.027 40 W CA -1.069 56.362 57.345 0.144 0.000 1.233 40 W CB 0.895 30.456 29.460 0.168 0.000 1.370 40 W HN 0.498 nan 8.180 nan 0.000 0.453 41 N N 7.302 126.002 118.700 0.000 0.000 3.034 41 N HA 0.029 4.740 4.740 -0.049 0.000 0.265 41 N C 0.282 175.539 175.510 -0.421 0.000 1.166 41 N CA -0.128 52.813 53.050 -0.181 0.000 1.081 41 N CB 0.411 38.868 38.487 -0.050 0.000 1.378 41 N HN 0.405 nan 8.380 nan 0.000 0.520 42 M N 1.401 120.456 119.600 -0.908 0.000 2.250 42 M HA -0.029 4.422 4.480 -0.049 0.000 0.337 42 M C -0.326 175.677 176.300 -0.496 0.000 1.161 42 M CA 0.775 55.495 55.300 -0.966 0.000 1.088 42 M CB 0.203 32.037 32.600 -1.276 0.000 1.639 42 M HN 0.309 nan 8.290 nan 0.000 0.447 43 Q N 3.580 123.045 119.800 -0.557 0.000 2.357 43 Q HA 0.257 4.567 4.340 -0.049 0.000 0.266 43 Q C -0.658 175.184 176.000 -0.264 0.000 1.021 43 Q CA -0.597 54.868 55.803 -0.564 0.000 0.784 43 Q CB 1.028 29.171 28.738 -0.992 0.000 1.243 43 Q HN 0.583 nan 8.270 nan 0.000 0.465 44 N N 1.297 119.907 118.700 -0.151 0.000 2.411 44 N HA 0.021 4.731 4.740 -0.049 0.000 0.265 44 N C 0.838 176.335 175.510 -0.021 0.000 1.266 44 N CA 1.814 54.837 53.050 -0.045 0.000 0.889 44 N CB 0.587 39.047 38.487 -0.045 0.000 1.069 44 N HN 0.881 nan 8.380 nan 0.000 0.476 45 G N 2.475 111.302 108.800 0.046 0.000 2.179 45 G HA2 -0.256 3.675 3.960 -0.049 0.000 0.260 45 G HA3 -0.256 3.675 3.960 -0.049 0.000 0.260 45 G C -0.145 174.791 174.900 0.060 0.000 0.977 45 G CA 0.279 45.411 45.100 0.053 0.000 0.641 45 G HN 0.615 nan 8.290 nan 0.000 0.533 46 K N 0.216 120.657 120.400 0.068 0.000 2.164 46 K HA 0.606 4.897 4.320 -0.049 0.000 0.258 46 K C 0.129 176.868 176.600 0.231 0.000 0.951 46 K CA -0.901 55.445 56.287 0.099 0.000 0.844 46 K CB 2.761 35.244 32.500 -0.029 0.000 1.099 46 K HN -0.000 nan 8.250 nan 0.000 0.435 47 V N 2.376 122.370 119.914 0.134 0.000 2.470 47 V HA 0.210 4.300 4.120 -0.049 0.000 0.276 47 V C 0.713 176.732 176.094 -0.124 0.000 1.040 47 V CA 0.030 62.328 62.300 -0.003 0.000 1.008 47 V CB 0.808 32.627 31.823 -0.006 0.000 0.990 47 V HN 0.956 nan 8.190 nan 0.000 0.477 48 G N 3.525 111.903 108.800 -0.703 0.000 2.685 48 G HA2 0.739 4.670 3.960 -0.049 0.000 0.298 48 G HA3 0.739 4.670 3.960 -0.049 0.000 0.298 48 G C -0.804 173.459 174.900 -1.062 0.000 1.277 48 G CA -0.510 43.929 45.100 -1.102 0.000 0.986 48 G HN 0.575 nan 8.290 nan 0.000 0.487 49 T N -0.350 113.831 114.554 -0.622 0.000 2.893 49 T HA 0.699 5.019 4.350 -0.049 0.000 0.293 49 T C -0.428 174.155 174.700 -0.195 0.000 1.027 49 T CA -0.166 61.740 62.100 -0.324 0.000 0.988 49 T CB 1.779 70.531 68.868 -0.194 0.000 1.043 49 T HN 1.017 nan 8.240 nan 0.000 0.461 50 A N 2.143 124.774 122.820 -0.315 0.000 2.355 50 A HA 0.772 5.062 4.320 -0.049 0.000 0.317 50 A C -1.319 176.103 177.584 -0.271 0.000 1.094 50 A CA -0.582 51.212 52.037 -0.405 0.000 0.764 50 A CB 0.955 19.416 19.000 -0.898 0.000 1.230 50 A HN 0.927 nan 8.150 nan 0.000 0.448 51 H N 0.955 119.898 119.070 -0.212 0.000 2.689 51 H HA 0.686 5.213 4.556 -0.048 0.000 0.346 51 H C -1.626 173.664 175.328 -0.063 0.000 1.037 51 H CA -0.399 55.579 56.048 -0.117 0.000 1.234 51 H CB 0.913 30.624 29.762 -0.086 0.000 1.572 51 H HN 0.499 nan 8.280 nan 0.000 0.524 52 I N 6.532 126.870 120.570 -0.387 0.000 2.509 52 I HA 0.402 4.543 4.170 -0.049 0.000 0.293 52 I C -0.566 175.378 176.117 -0.289 0.000 1.020 52 I CA -0.596 60.591 61.300 -0.188 0.000 1.088 52 I CB 1.679 39.678 38.000 -0.000 0.000 1.267 52 I HN 0.570 nan 8.210 nan 0.000 0.430 53 I N 2.648 123.097 120.570 -0.202 0.000 2.894 53 I HA 0.701 4.842 4.170 -0.049 0.000 0.302 53 I C -1.818 174.120 176.117 -0.298 0.000 1.188 53 I CA -1.024 60.105 61.300 -0.285 0.000 1.014 53 I CB 2.556 40.439 38.000 -0.196 0.000 1.242 53 I HN 0.631 nan 8.210 nan 0.000 0.430 54 Y N 3.743 123.640 120.300 -0.671 0.000 2.558 54 Y HA 0.558 5.080 4.550 -0.047 0.000 0.333 54 Y C -1.986 173.658 175.900 -0.427 0.000 1.125 54 Y CA -0.631 57.118 58.100 -0.584 0.000 1.039 54 Y CB 1.980 39.926 38.460 -0.857 0.000 1.331 54 Y HN 0.950 nan 8.280 nan 0.000 0.456 55 N N 0.433 118.576 118.700 -0.928 0.000 2.308 55 N HA 0.291 5.002 4.740 -0.049 0.000 0.283 55 N C -0.575 174.485 175.510 -0.749 0.000 1.105 55 N CA -0.231 52.478 53.050 -0.569 0.000 0.840 55 N CB 1.816 40.113 38.487 -0.318 0.000 1.633 55 N HN 0.462 nan 8.380 nan 0.000 0.476 56 S N 0.159 115.655 115.700 -0.340 0.000 2.507 56 S HA -0.087 4.354 4.470 -0.049 0.000 0.235 56 S C 1.268 175.767 174.600 -0.168 0.000 0.988 56 S CA 0.746 58.837 58.200 -0.182 0.000 0.944 56 S CB -0.441 62.760 63.200 0.003 0.000 0.762 56 S HN 0.386 nan 8.310 nan 0.000 0.526 57 V N 2.276 122.080 119.914 -0.184 0.000 2.346 57 V HA -0.074 4.016 4.120 -0.049 0.000 0.244 57 V C 2.161 178.167 176.094 -0.148 0.000 1.037 57 V CA 1.884 64.103 62.300 -0.135 0.000 1.029 57 V CB -0.552 31.202 31.823 -0.116 0.000 0.663 57 V HN 0.421 nan 8.190 nan 0.000 0.454 58 D N -0.546 119.733 120.400 -0.202 0.000 2.305 58 D HA 0.032 4.643 4.640 -0.049 0.000 0.206 58 D C 0.844 177.027 176.300 -0.194 0.000 0.974 58 D CA 0.189 54.082 54.000 -0.180 0.000 0.871 58 D CB -0.099 40.593 40.800 -0.180 0.000 0.947 58 D HN 0.379 nan 8.370 nan 0.000 0.516 59 K N 0.332 120.551 120.400 -0.301 0.000 3.419 59 K HA -0.237 4.053 4.320 -0.049 0.000 0.272 59 K C 0.061 176.613 176.600 -0.081 0.000 0.973 59 K CA 0.313 56.481 56.287 -0.199 0.000 0.749 59 K CB -1.050 31.417 32.500 -0.054 0.000 1.403 59 K HN 0.131 nan 8.250 nan 0.000 0.456 60 R N 1.143 121.545 120.500 -0.163 0.000 2.564 60 R HA 0.422 4.732 4.340 -0.049 0.000 0.284 60 R C -1.677 174.687 176.300 0.107 0.000 1.031 60 R CA -0.938 55.155 56.100 -0.013 0.000 0.904 60 R CB 1.061 31.317 30.300 -0.072 0.000 1.199 60 R HN 0.130 nan 8.270 nan 0.000 0.443 61 L N 3.007 124.385 121.223 0.259 0.000 2.287 61 L HA 0.563 4.874 4.340 -0.049 0.000 0.287 61 L C -1.301 175.677 176.870 0.179 0.000 1.022 61 L CA 0.264 55.280 54.840 0.294 0.000 0.814 61 L CB 1.782 44.046 42.059 0.341 0.000 1.217 61 L HN 0.620 nan 8.230 nan 0.000 0.420 62 S N 3.375 119.138 115.700 0.105 0.000 2.568 62 S HA 0.995 5.436 4.470 -0.049 0.000 0.293 62 S C -0.873 173.766 174.600 0.064 0.000 1.089 62 S CA -0.423 57.825 58.200 0.080 0.000 0.945 62 S CB 1.881 65.106 63.200 0.042 0.000 1.077 62 S HN 0.933 nan 8.310 nan 0.000 0.485 63 A N 1.242 124.100 122.820 0.063 0.000 2.549 63 A HA 0.809 5.099 4.320 -0.049 0.000 0.297 63 A C -1.563 176.037 177.584 0.027 0.000 1.061 63 A CA -0.642 51.418 52.037 0.039 0.000 0.690 63 A CB 1.305 20.335 19.000 0.049 0.000 1.287 63 A HN 0.628 nan 8.150 nan 0.000 0.402 64 V N 1.358 121.282 119.914 0.017 0.000 2.638 64 V HA 0.645 4.735 4.120 -0.049 0.000 0.306 64 V C -0.733 175.334 176.094 -0.045 0.000 1.052 64 V CA -0.578 61.727 62.300 0.009 0.000 0.885 64 V CB 1.758 33.604 31.823 0.038 0.000 0.999 64 V HN 0.770 nan 8.190 nan 0.000 0.424 65 V N 3.768 123.638 119.914 -0.074 0.000 2.531 65 V HA 0.859 4.950 4.120 -0.049 0.000 0.301 65 V C -0.184 175.901 176.094 -0.016 0.000 1.034 65 V CA -0.207 62.018 62.300 -0.125 0.000 0.865 65 V CB 2.066 33.662 31.823 -0.378 0.000 0.995 65 V HN 1.093 nan 8.190 nan 0.000 0.424 66 S N 3.792 119.450 115.700 -0.070 0.000 2.625 66 S HA 0.838 5.278 4.470 -0.049 0.000 0.271 66 S C -1.657 172.823 174.600 -0.200 0.000 1.161 66 S CA -0.850 57.339 58.200 -0.018 0.000 0.820 66 S CB 1.794 65.011 63.200 0.028 0.000 1.137 66 S HN 0.391 nan 8.310 nan 0.000 0.470 67 Y N -0.016 120.336 120.300 0.088 0.000 2.524 67 Y HA 0.625 5.145 4.550 -0.049 0.000 0.344 67 Y C -2.617 173.293 175.900 0.015 0.000 1.012 67 Y CA -2.200 55.921 58.100 0.035 0.000 1.068 67 Y CB 1.388 39.881 38.460 0.055 0.000 1.249 67 Y HN 0.459 nan 8.280 nan 0.000 0.468 68 P HA 0.042 nan 4.420 nan 0.000 0.266 68 P C -0.689 176.660 177.300 0.082 0.000 1.195 68 P CA 0.514 63.662 63.100 0.081 0.000 0.768 68 P CB 0.213 31.947 31.700 0.057 0.000 0.838 69 N N -0.438 118.295 118.700 0.054 0.000 2.735 69 N HA -0.144 4.567 4.740 -0.049 0.000 0.248 69 N C -0.526 175.016 175.510 0.054 0.000 1.083 69 N CA 0.408 53.483 53.050 0.042 0.000 0.703 69 N CB -1.004 37.499 38.487 0.028 0.000 1.005 69 N HN 0.535 nan 8.380 nan 0.000 0.550 70 A N -0.182 122.687 122.820 0.082 0.000 2.572 70 A HA 0.518 4.808 4.320 -0.049 0.000 0.295 70 A C -1.011 176.637 177.584 0.107 0.000 1.072 70 A CA -0.794 51.303 52.037 0.100 0.000 0.691 70 A CB 1.346 20.440 19.000 0.158 0.000 1.291 70 A HN 0.109 nan 8.150 nan 0.000 0.404 71 D N 1.826 122.285 120.400 0.098 0.000 2.399 71 D HA 0.367 4.978 4.640 -0.049 0.000 0.241 71 D C 0.729 177.111 176.300 0.137 0.000 1.133 71 D CA 0.678 54.733 54.000 0.092 0.000 0.890 71 D CB 1.222 42.065 40.800 0.072 0.000 1.201 71 D HN 0.615 nan 8.370 nan 0.000 0.432 72 S N -0.338 115.430 115.700 0.112 0.000 2.654 72 S HA 0.692 5.133 4.470 -0.049 0.000 0.283 72 S C -0.366 174.315 174.600 0.136 0.000 1.180 72 S CA -0.998 57.278 58.200 0.127 0.000 1.021 72 S CB 1.831 65.073 63.200 0.070 0.000 1.018 72 S HN 0.505 nan 8.310 nan 0.000 0.532 73 A N 1.469 124.381 122.820 0.153 0.000 2.288 73 A HA 0.707 4.997 4.320 -0.049 0.000 0.320 73 A C -0.034 177.594 177.584 0.073 0.000 1.217 73 A CA -0.641 51.483 52.037 0.146 0.000 0.840 73 A CB 0.723 19.858 19.000 0.224 0.000 1.179 73 A HN 0.790 nan 8.150 nan 0.000 0.504 74 T N 1.201 115.800 114.554 0.075 0.000 2.887 74 T HA 0.629 4.950 4.350 -0.049 0.000 0.288 74 T C -1.198 173.546 174.700 0.073 0.000 1.021 74 T CA -0.413 61.723 62.100 0.060 0.000 1.000 74 T CB 1.567 70.468 68.868 0.055 0.000 1.034 74 T HN 0.950 nan 8.240 nan 0.000 0.467 75 V N 1.978 121.935 119.914 0.073 0.000 2.817 75 V HA 0.791 4.882 4.120 -0.049 0.000 0.303 75 V C -1.173 174.985 176.094 0.107 0.000 1.151 75 V CA -0.281 62.076 62.300 0.095 0.000 0.929 75 V CB 2.307 34.190 31.823 0.100 0.000 1.030 75 V HN 0.879 nan 8.190 nan 0.000 0.427 76 S N 4.984 120.760 115.700 0.127 0.000 2.549 76 S HA 0.847 5.287 4.470 -0.049 0.000 0.280 76 S C -2.028 172.706 174.600 0.224 0.000 1.109 76 S CA -0.398 57.888 58.200 0.143 0.000 0.905 76 S CB 1.738 64.990 63.200 0.087 0.000 1.081 76 S HN 0.979 nan 8.310 nan 0.000 0.477 77 Y N 2.077 122.420 120.300 0.073 0.000 2.441 77 Y HA 0.386 4.907 4.550 -0.049 0.000 0.334 77 Y C -1.400 174.549 175.900 0.081 0.000 1.061 77 Y CA -0.889 57.255 58.100 0.072 0.000 1.032 77 Y CB 1.382 39.891 38.460 0.082 0.000 1.266 77 Y HN 0.569 nan 8.280 nan 0.000 0.441 78 D N 5.096 125.170 120.400 -0.543 0.000 2.339 78 D HA 0.372 4.982 4.640 -0.049 0.000 0.256 78 D C -1.048 174.979 176.300 -0.455 0.000 1.214 78 D CA 0.567 54.339 54.000 -0.380 0.000 0.877 78 D CB 1.731 42.348 40.800 -0.306 0.000 1.111 78 D HN 0.355 nan 8.370 nan 0.000 0.478 79 V N 2.629 122.499 119.914 -0.074 0.000 2.852 79 V HA 0.114 4.205 4.120 -0.049 0.000 0.300 79 V C -1.645 174.543 176.094 0.155 0.000 1.205 79 V CA -0.862 61.471 62.300 0.054 0.000 0.940 79 V CB 2.538 34.505 31.823 0.240 0.000 1.047 79 V HN 0.312 nan 8.190 nan 0.000 0.429 80 D N 5.401 125.850 120.400 0.081 0.000 2.411 80 D HA 0.311 4.922 4.640 -0.049 0.000 0.225 80 D C 1.204 177.511 176.300 0.012 0.000 1.156 80 D CA -0.125 53.919 54.000 0.073 0.000 0.874 80 D CB 1.115 41.909 40.800 -0.011 0.000 1.034 80 D HN 0.574 nan 8.370 nan 0.000 0.502 81 L N 2.391 123.621 121.223 0.011 0.000 2.353 81 L HA -0.127 4.183 4.340 -0.049 0.000 0.220 81 L C 1.214 177.957 176.870 -0.212 0.000 1.133 81 L CA 0.623 55.419 54.840 -0.072 0.000 0.798 81 L CB -0.124 41.850 42.059 -0.142 0.000 0.922 81 L HN 0.325 nan 8.230 nan 0.000 0.445 82 D N 0.033 120.163 120.400 -0.449 0.000 2.178 82 D HA -0.132 4.478 4.640 -0.049 0.000 0.202 82 D C 1.655 177.574 176.300 -0.635 0.000 0.974 82 D CA 0.947 54.285 54.000 -1.103 0.000 0.841 82 D CB -0.199 40.039 40.800 -0.936 0.000 0.953 82 D HN 0.341 nan 8.370 nan 0.000 0.478 83 N N -0.184 118.345 118.700 -0.285 0.000 2.373 83 N HA -0.001 4.710 4.740 -0.049 0.000 0.181 83 N C 1.584 177.078 175.510 -0.028 0.000 1.082 83 N CA 0.137 53.109 53.050 -0.129 0.000 0.885 83 N CB 0.898 39.338 38.487 -0.078 0.000 0.977 83 N HN 0.120 nan 8.380 nan 0.000 0.462 84 V N 0.151 120.063 119.914 -0.003 0.000 2.806 84 V HA 0.224 4.315 4.120 -0.049 0.000 0.239 84 V C 0.999 177.167 176.094 0.124 0.000 1.113 84 V CA 0.499 62.838 62.300 0.066 0.000 1.137 84 V CB 0.298 32.167 31.823 0.076 0.000 0.865 84 V HN 0.007 nan 8.190 nan 0.000 0.482 85 L N 0.678 122.010 121.223 0.181 0.000 2.358 85 L HA 0.456 4.767 4.340 -0.049 0.000 0.268 85 L C -2.423 174.746 176.870 0.497 0.000 1.032 85 L CA -1.800 53.210 54.840 0.284 0.000 0.805 85 L CB 1.118 43.342 42.059 0.275 0.000 1.253 85 L HN 0.080 nan 8.230 nan 0.000 0.452 86 P HA 0.077 nan 4.420 nan 0.000 0.276 86 P C 0.145 177.473 177.300 0.047 0.000 1.261 86 P CA -0.457 62.823 63.100 0.299 0.000 0.800 86 P CB 0.664 32.457 31.700 0.155 0.000 1.066 87 E N -0.263 119.656 120.200 -0.469 0.000 2.110 87 E HA -0.135 4.186 4.350 -0.049 0.000 0.193 87 E C -0.467 175.678 176.600 -0.757 0.000 0.988 87 E CA 0.983 56.610 56.400 -1.288 0.000 0.804 87 E CB 0.040 29.133 29.700 -1.012 0.000 0.745 87 E HN 0.368 nan 8.360 nan 0.000 0.458 88 W N 0.552 121.681 121.300 -0.284 0.000 2.532 88 W HA 0.381 5.015 4.660 -0.044 0.000 0.321 88 W C -0.371 176.097 176.519 -0.085 0.000 1.037 88 W CA -0.839 56.404 57.345 -0.169 0.000 1.220 88 W CB 1.467 30.808 29.460 -0.199 0.000 1.361 88 W HN -0.165 nan 8.180 nan 0.000 0.468 89 V N 0.420 120.408 119.914 0.124 0.000 3.105 89 V HA 0.715 4.805 4.120 -0.049 0.000 0.311 89 V C -0.770 175.361 176.094 0.062 0.000 1.282 89 V CA -1.704 60.642 62.300 0.076 0.000 1.065 89 V CB 2.214 34.053 31.823 0.028 0.000 1.136 89 V HN 0.497 nan 8.190 nan 0.000 0.469 90 R N -0.144 120.355 120.500 -0.002 0.000 2.673 90 R HA 0.787 5.097 4.340 -0.049 0.000 0.281 90 R C -1.422 174.781 176.300 -0.162 0.000 0.991 90 R CA -0.483 55.597 56.100 -0.034 0.000 0.896 90 R CB 2.384 32.670 30.300 -0.024 0.000 1.201 90 R HN 1.021 nan 8.270 nan 0.000 0.457 91 V N -0.776 119.013 119.914 -0.207 0.000 2.667 91 V HA 1.027 5.118 4.120 -0.049 0.000 0.308 91 V C -0.019 175.883 176.094 -0.319 0.000 1.048 91 V CA -0.387 61.669 62.300 -0.407 0.000 0.928 91 V CB 1.665 33.209 31.823 -0.465 0.000 1.004 91 V HN 0.906 nan 8.190 nan 0.000 0.444 92 G N 2.229 110.487 108.800 -0.905 0.000 2.606 92 G HA2 0.636 4.567 3.960 -0.049 0.000 0.300 92 G HA3 0.636 4.567 3.960 -0.049 0.000 0.300 92 G C -1.946 172.309 174.900 -1.076 0.000 1.360 92 G CA -1.025 43.576 45.100 -0.832 0.000 0.783 92 G HN 0.861 nan 8.290 nan 0.000 0.484 93 L N 0.532 121.326 121.223 -0.715 0.000 2.365 93 L HA 0.768 5.078 4.340 -0.049 0.000 0.273 93 L C -0.020 176.790 176.870 -0.100 0.000 1.000 93 L CA -0.832 53.688 54.840 -0.533 0.000 0.819 93 L CB 2.179 43.728 42.059 -0.850 0.000 1.284 93 L HN 0.553 nan 8.230 nan 0.000 0.418 94 S N 1.461 117.149 115.700 -0.021 0.000 2.570 94 S HA 0.950 5.391 4.470 -0.049 0.000 0.286 94 S C -1.241 173.299 174.600 -0.099 0.000 1.099 94 S CA -0.260 57.914 58.200 -0.042 0.000 0.913 94 S CB 1.997 65.122 63.200 -0.125 0.000 1.085 94 S HN 0.768 nan 8.310 nan 0.000 0.480 95 A N 1.768 124.532 122.820 -0.095 0.000 2.612 95 A HA 0.891 5.182 4.320 -0.049 0.000 0.293 95 A C -0.796 176.755 177.584 -0.055 0.000 1.075 95 A CA -0.384 51.614 52.037 -0.066 0.000 0.680 95 A CB 1.329 20.295 19.000 -0.057 0.000 1.279 95 A HN 1.629 nan 8.150 nan 0.000 0.411 96 S N -0.554 115.130 115.700 -0.027 0.000 2.588 96 S HA 0.912 5.352 4.470 -0.049 0.000 0.269 96 S C -0.546 174.051 174.600 -0.005 0.000 1.157 96 S CA 0.071 58.256 58.200 -0.025 0.000 0.824 96 S CB 1.465 64.645 63.200 -0.032 0.000 1.126 96 S HN 2.173 nan 8.310 nan 0.000 0.464 97 T N -1.778 112.766 114.554 -0.016 0.000 2.896 97 T HA 0.905 5.225 4.350 -0.049 0.000 0.297 97 T C 0.373 175.044 174.700 -0.049 0.000 1.108 97 T CA -0.226 61.865 62.100 -0.016 0.000 1.004 97 T CB 1.319 70.184 68.868 -0.006 0.000 1.159 97 T HN 1.300 nan 8.240 nan 0.000 0.499 98 G N 0.124 108.874 108.800 -0.083 0.000 3.359 98 G HA2 0.452 4.383 3.960 -0.049 0.000 0.187 98 G HA3 0.452 4.383 3.960 -0.049 0.000 0.187 98 G C 0.454 175.244 174.900 -0.184 0.000 1.294 98 G CA -0.101 44.923 45.100 -0.126 0.000 0.769 98 G HN 0.762 nan 8.290 nan 0.000 0.733 99 L N -0.557 120.484 121.223 -0.302 0.000 2.109 99 L HA 0.365 4.676 4.340 -0.049 0.000 0.207 99 L C 0.234 176.764 176.870 -0.568 0.000 1.086 99 L CA 0.727 55.294 54.840 -0.456 0.000 0.760 99 L CB -0.618 41.069 42.059 -0.620 0.000 0.910 99 L HN 0.285 nan 8.230 nan 0.000 0.437 100 Y N 1.061 121.262 120.300 -0.164 0.000 2.419 100 Y HA 0.523 5.044 4.550 -0.049 0.000 0.328 100 Y C 0.393 176.254 175.900 -0.066 0.000 1.162 100 Y CA -1.182 56.857 58.100 -0.101 0.000 1.174 100 Y CB 0.884 39.266 38.460 -0.131 0.000 1.228 100 Y HN 0.004 nan 8.280 nan 0.000 0.473 101 K N 1.057 121.555 120.400 0.163 0.000 2.378 101 K HA 0.757 5.048 4.320 -0.049 0.000 0.244 101 K C -1.339 175.327 176.600 0.110 0.000 1.039 101 K CA -0.888 55.458 56.287 0.097 0.000 0.863 101 K CB 3.045 35.580 32.500 0.057 0.000 1.326 101 K HN 0.856 nan 8.250 nan 0.000 0.460 102 E N -0.735 119.518 120.200 0.089 0.000 2.409 102 E HA 0.188 4.508 4.350 -0.049 0.000 0.280 102 E C -1.355 175.297 176.600 0.086 0.000 1.079 102 E CA -0.906 55.553 56.400 0.098 0.000 0.840 102 E CB 1.043 30.816 29.700 0.121 0.000 1.309 102 E HN 0.659 nan 8.360 nan 0.000 0.447 103 T N -0.442 114.170 114.554 0.096 0.000 2.909 103 T HA 0.446 4.766 4.350 -0.049 0.000 0.289 103 T C -0.164 174.602 174.700 0.111 0.000 1.005 103 T CA -0.726 61.427 62.100 0.089 0.000 1.084 103 T CB 0.359 69.283 68.868 0.093 0.000 0.975 103 T HN 0.508 nan 8.240 nan 0.000 0.509 104 N N 1.141 119.892 118.700 0.085 0.000 2.818 104 N HA 0.254 4.964 4.740 -0.049 0.000 0.301 104 N C -0.926 174.632 175.510 0.080 0.000 1.821 104 N CA -0.529 52.573 53.050 0.088 0.000 0.930 104 N CB 0.881 39.389 38.487 0.034 0.000 1.263 104 N HN 0.599 nan 8.380 nan 0.000 0.487 105 T N 1.097 115.730 114.554 0.131 0.000 2.832 105 T HA 0.271 4.592 4.350 -0.049 0.000 0.296 105 T C 0.234 175.047 174.700 0.188 0.000 0.968 105 T CA -0.038 62.137 62.100 0.126 0.000 1.107 105 T CB 1.019 69.970 68.868 0.139 0.000 0.916 105 T HN 0.097 nan 8.240 nan 0.000 0.517 106 I N 4.365 125.014 120.570 0.131 0.000 2.362 106 I HA 0.226 4.367 4.170 -0.049 0.000 0.289 106 I C 0.426 176.738 176.117 0.325 0.000 0.994 106 I CA -0.605 60.823 61.300 0.214 0.000 1.158 106 I CB 1.426 39.446 38.000 0.034 0.000 1.315 106 I HN 0.546 nan 8.210 nan 0.000 0.451 107 L N 4.494 125.946 121.223 0.381 0.000 2.354 107 L HA 0.100 4.410 4.340 -0.049 0.000 0.212 107 L C 0.837 177.980 176.870 0.455 0.000 1.091 107 L CA 0.727 55.792 54.840 0.374 0.000 0.828 107 L CB -0.218 41.983 42.059 0.237 0.000 0.973 107 L HN 0.794 nan 8.230 nan 0.000 0.461 108 S N -2.990 113.027 115.700 0.528 0.000 2.567 108 S HA 0.549 4.990 4.470 -0.049 0.000 0.270 108 S C -2.081 172.956 174.600 0.728 0.000 1.152 108 S CA -0.810 57.696 58.200 0.510 0.000 0.835 108 S CB 1.624 65.005 63.200 0.301 0.000 1.115 108 S HN 0.091 nan 8.310 nan 0.000 0.459 109 W N 2.115 123.714 121.300 0.498 0.000 3.624 109 W HA 0.675 5.301 4.660 -0.056 0.000 0.312 109 W C -1.501 175.272 176.519 0.423 0.000 1.203 109 W CA -0.122 57.542 57.345 0.532 0.000 1.225 109 W CB 1.412 31.261 29.460 0.649 0.000 1.321 109 W HN 1.372 nan 8.180 nan 0.000 0.506 110 S N 4.454 120.297 115.700 0.239 0.000 2.569 110 S HA 0.896 5.337 4.470 -0.049 0.000 0.280 110 S C -1.631 172.732 174.600 -0.396 0.000 1.111 110 S CA -0.681 57.379 58.200 -0.234 0.000 0.887 110 S CB 2.784 65.948 63.200 -0.061 0.000 1.095 110 S HN 0.738 nan 8.310 nan 0.000 0.476 111 F N 0.404 119.699 119.950 -1.091 0.000 2.628 111 F HA 0.694 5.195 4.527 -0.043 0.000 0.309 111 F C -1.410 174.018 175.800 -0.620 0.000 1.108 111 F CA 0.015 57.495 58.000 -0.867 0.000 0.971 111 F CB 2.152 40.367 39.000 -1.309 0.000 1.279 111 F HN 0.771 nan 8.300 nan 0.000 0.441 112 T N 3.362 117.377 114.554 -0.898 0.000 2.971 112 T HA 0.535 4.856 4.350 -0.049 0.000 0.304 112 T C -1.494 172.812 174.700 -0.657 0.000 1.038 112 T CA -0.749 61.060 62.100 -0.485 0.000 1.007 112 T CB 1.615 70.377 68.868 -0.176 0.000 1.055 112 T HN 0.588 nan 8.240 nan 0.000 0.451 113 S N 2.317 117.813 115.700 -0.339 0.000 2.538 113 S HA 0.738 5.178 4.470 -0.049 0.000 0.288 113 S C -1.426 173.163 174.600 -0.018 0.000 1.108 113 S CA -0.766 57.350 58.200 -0.139 0.000 0.971 113 S CB 0.855 64.090 63.200 0.057 0.000 1.041 113 S HN 0.595 nan 8.310 nan 0.000 0.483 114 K N 2.862 123.265 120.400 0.005 0.000 2.468 114 K HA 0.587 4.877 4.320 -0.049 0.000 0.252 114 K C -1.641 174.965 176.600 0.010 0.000 0.932 114 K CA -0.609 55.682 56.287 0.007 0.000 0.794 114 K CB 2.040 34.532 32.500 -0.012 0.000 1.241 114 K HN 0.495 nan 8.250 nan 0.000 0.428 115 L N 2.681 123.902 121.223 -0.005 0.000 2.406 115 L HA 0.426 4.737 4.340 -0.049 0.000 0.272 115 L C -1.010 175.853 176.870 -0.011 0.000 0.980 115 L CA -0.666 54.156 54.840 -0.030 0.000 0.831 115 L CB 1.894 43.884 42.059 -0.115 0.000 1.253 115 L HN 0.482 nan 8.230 nan 0.000 0.406 116 K N 2.545 122.941 120.400 -0.006 0.000 2.307 116 K HA 0.546 4.836 4.320 -0.049 0.000 0.263 116 K C -0.766 175.839 176.600 0.008 0.000 0.973 116 K CA -0.300 55.991 56.287 0.006 0.000 0.846 116 K CB 1.552 34.050 32.500 -0.003 0.000 1.100 116 K HN 0.519 nan 8.250 nan 0.000 0.438 117 S N 2.402 118.113 115.700 0.019 0.000 2.722 117 S HA 0.199 4.639 4.470 -0.049 0.000 0.292 117 S C -0.313 174.304 174.600 0.028 0.000 1.135 117 S CA -0.867 57.348 58.200 0.025 0.000 1.003 117 S CB 0.908 64.129 63.200 0.035 0.000 1.067 117 S HN 0.663 nan 8.310 nan 0.000 0.546 118 N N 1.578 120.296 118.700 0.030 0.000 2.657 118 N HA 0.162 4.872 4.740 -0.049 0.000 0.308 118 N C -0.885 174.642 175.510 0.029 0.000 1.212 118 N CA 0.272 53.338 53.050 0.026 0.000 1.157 118 N CB -0.078 38.425 38.487 0.027 0.000 1.462 118 N HN 0.261 nan 8.380 nan 0.000 0.509 119 S N -1.081 114.637 115.700 0.030 0.000 2.578 119 S HA 0.220 4.661 4.470 -0.049 0.000 0.272 119 S C -0.781 173.845 174.600 0.044 0.000 1.145 119 S CA -1.148 57.073 58.200 0.036 0.000 0.835 119 S CB 0.955 64.180 63.200 0.041 0.000 1.104 119 S HN 0.409 nan 8.310 nan 0.000 0.458 120 T N 1.792 116.376 114.554 0.049 0.000 2.793 120 T HA 0.235 4.556 4.350 -0.049 0.000 0.289 120 T C 0.664 175.445 174.700 0.135 0.000 0.956 120 T CA 0.371 62.511 62.100 0.067 0.000 1.177 120 T CB -0.141 68.762 68.868 0.059 0.000 0.897 120 T HN 0.845 nan 8.240 nan 0.000 0.533 121 H N 0.769 119.840 119.070 0.002 0.000 3.284 121 H HA -0.183 4.343 4.556 -0.049 0.000 0.257 121 H C 0.093 175.424 175.328 0.005 0.000 1.091 121 H CA 1.422 57.471 56.048 0.001 0.000 1.190 121 H CB -1.242 28.520 29.762 0.000 0.000 1.268 121 H HN 0.902 nan 8.280 nan 0.000 0.322 122 E N 1.538 121.831 120.200 0.156 0.000 1.795 122 E HA 0.112 4.432 4.350 -0.049 0.000 0.261 122 E C -0.148 176.509 176.600 0.095 0.000 1.238 122 E CA 0.255 56.717 56.400 0.103 0.000 1.001 122 E CB 0.258 29.998 29.700 0.067 0.000 1.065 122 E HN 0.225 nan 8.360 nan 0.000 0.418 123 T N 2.632 117.259 114.554 0.122 0.000 2.824 123 T HA 0.304 4.624 4.350 -0.049 0.000 0.282 123 T C -0.357 174.388 174.700 0.075 0.000 0.993 123 T CA -0.865 61.289 62.100 0.090 0.000 0.967 123 T CB 1.032 69.965 68.868 0.107 0.000 0.960 123 T HN 0.167 nan 8.240 nan 0.000 0.441 124 N N 1.595 120.330 118.700 0.058 0.000 2.399 124 N HA 0.777 5.488 4.740 -0.049 0.000 0.295 124 N C -0.905 174.643 175.510 0.062 0.000 1.048 124 N CA -0.397 52.694 53.050 0.069 0.000 0.886 124 N CB 1.628 40.163 38.487 0.080 0.000 1.185 124 N HN 0.838 nan 8.380 nan 0.000 0.487 125 A N 1.220 124.086 122.820 0.076 0.000 2.539 125 A HA 0.777 5.067 4.320 -0.049 0.000 0.296 125 A C -1.793 175.855 177.584 0.106 0.000 1.073 125 A CA -0.506 51.574 52.037 0.072 0.000 0.700 125 A CB 1.210 20.238 19.000 0.047 0.000 1.296 125 A HN 0.535 nan 8.150 nan 0.000 0.405 126 L N 1.140 122.432 121.223 0.114 0.000 2.431 126 L HA 0.854 5.164 4.340 -0.049 0.000 0.266 126 L C -1.121 175.827 176.870 0.129 0.000 0.978 126 L CA -0.065 54.873 54.840 0.164 0.000 0.822 126 L CB 2.063 44.270 42.059 0.248 0.000 1.310 126 L HN 0.999 nan 8.230 nan 0.000 0.409 127 H N 4.030 123.099 119.070 -0.001 0.000 3.029 127 H HA 0.706 5.234 4.556 -0.047 0.000 0.358 127 H C -1.957 173.307 175.328 -0.108 0.000 1.129 127 H CA -0.618 55.350 56.048 -0.133 0.000 1.230 127 H CB 1.402 31.085 29.762 -0.132 0.000 1.827 127 H HN 0.546 nan 8.280 nan 0.000 0.530 128 F N 3.227 122.506 119.950 -1.118 0.000 2.619 128 F HA 0.597 5.098 4.527 -0.043 0.000 0.308 128 F C -1.805 173.317 175.800 -1.129 0.000 1.097 128 F CA -1.295 56.059 58.000 -1.078 0.000 0.953 128 F CB 1.717 40.038 39.000 -1.132 0.000 1.287 128 F HN 0.616 nan 8.300 nan 0.000 0.446 129 M N 4.234 123.434 119.600 -0.668 0.000 2.213 129 M HA 0.637 5.088 4.480 -0.049 0.000 0.286 129 M C -2.518 173.509 176.300 -0.455 0.000 1.008 129 M CA -0.330 54.716 55.300 -0.424 0.000 0.937 129 M CB 1.593 34.080 32.600 -0.189 0.000 1.600 129 M HN 0.673 nan 8.290 nan 0.000 0.450 130 F N 3.974 123.933 119.950 0.015 0.000 2.449 130 F HA 0.476 4.973 4.527 -0.050 0.000 0.342 130 F C 0.645 176.333 175.800 -0.187 0.000 1.127 130 F CA -0.522 57.394 58.000 -0.140 0.000 0.975 130 F CB 1.315 40.224 39.000 -0.152 0.000 1.146 130 F HN 0.633 nan 8.300 nan 0.000 0.444 131 N N 1.397 120.058 118.700 -0.066 0.000 2.317 131 N HA 0.025 4.736 4.740 -0.049 0.000 0.199 131 N C -0.366 175.076 175.510 -0.113 0.000 1.145 131 N CA 0.225 53.255 53.050 -0.034 0.000 0.882 131 N CB 0.832 39.325 38.487 0.010 0.000 1.113 131 N HN 0.615 nan 8.380 nan 0.000 0.486 132 Q N -0.198 119.470 119.800 -0.220 0.000 2.331 132 Q HA 0.437 4.747 4.340 -0.049 0.000 0.272 132 Q C -1.873 173.949 176.000 -0.297 0.000 1.062 132 Q CA -0.449 55.263 55.803 -0.151 0.000 0.806 132 Q CB 1.448 30.177 28.738 -0.016 0.000 1.312 132 Q HN -0.136 nan 8.270 nan 0.000 0.431 133 F N 1.570 121.594 119.950 0.124 0.000 2.444 133 F HA 0.526 5.023 4.527 -0.050 0.000 0.342 133 F C 0.357 176.190 175.800 0.054 0.000 1.121 133 F CA -0.544 57.498 58.000 0.070 0.000 0.997 133 F CB 2.022 41.038 39.000 0.026 0.000 1.130 133 F HN 0.575 nan 8.300 nan 0.000 0.454 134 S N 1.912 117.727 115.700 0.191 0.000 2.713 134 S HA 0.362 4.802 4.470 -0.049 0.000 0.283 134 S C 1.062 175.721 174.600 0.097 0.000 1.161 134 S CA -0.862 57.410 58.200 0.120 0.000 0.999 134 S CB 1.650 64.903 63.200 0.087 0.000 1.039 134 S HN 0.757 nan 8.310 nan 0.000 0.548 135 K N -0.219 120.221 120.400 0.067 0.000 2.147 135 K HA -0.106 4.185 4.320 -0.049 0.000 0.205 135 K C -0.146 176.472 176.600 0.031 0.000 1.049 135 K CA 1.600 57.914 56.287 0.044 0.000 0.936 135 K CB -0.143 32.378 32.500 0.035 0.000 0.722 135 K HN 0.719 nan 8.250 nan 0.000 0.446 136 D N 0.564 120.982 120.400 0.031 0.000 2.517 136 D HA 0.039 4.649 4.640 -0.049 0.000 0.301 136 D C -1.292 175.019 176.300 0.019 0.000 1.202 136 D CA -0.320 53.689 54.000 0.015 0.000 0.910 136 D CB 0.760 41.564 40.800 0.008 0.000 1.021 136 D HN -0.096 nan 8.370 nan 0.000 0.499 137 Q N 2.270 122.084 119.800 0.024 0.000 2.844 137 Q HA 0.148 4.459 4.340 -0.049 0.000 0.235 137 Q C 0.839 176.831 176.000 -0.014 0.000 1.336 137 Q CA 0.084 55.904 55.803 0.030 0.000 1.026 137 Q CB 0.280 29.041 28.738 0.039 0.000 1.513 137 Q HN 0.253 nan 8.270 nan 0.000 0.577 138 K N 0.713 121.088 120.400 -0.042 0.000 2.281 138 K HA -0.147 4.143 4.320 -0.049 0.000 0.203 138 K C 0.357 176.817 176.600 -0.233 0.000 1.046 138 K CA 1.335 57.545 56.287 -0.129 0.000 0.938 138 K CB 0.265 32.672 32.500 -0.155 0.000 0.737 138 K HN 0.584 nan 8.250 nan 0.000 0.458 139 D N 0.058 120.376 120.400 -0.136 0.000 2.325 139 D HA 0.008 4.619 4.640 -0.049 0.000 0.225 139 D C 0.183 176.409 176.300 -0.123 0.000 1.096 139 D CA 0.172 54.056 54.000 -0.193 0.000 0.844 139 D CB -0.010 40.779 40.800 -0.018 0.000 0.925 139 D HN 0.056 nan 8.370 nan 0.000 0.513 140 L N 0.457 121.658 121.223 -0.038 0.000 2.365 140 L HA 0.465 4.776 4.340 -0.049 0.000 0.273 140 L C -0.408 176.490 176.870 0.046 0.000 1.000 140 L CA -1.003 53.838 54.840 0.002 0.000 0.819 140 L CB 2.664 44.695 42.059 -0.048 0.000 1.284 140 L HN -0.187 nan 8.230 nan 0.000 0.418 141 I N 4.463 125.062 120.570 0.049 0.000 2.306 141 I HA 0.279 4.420 4.170 -0.049 0.000 0.288 141 I C -0.381 175.739 176.117 0.005 0.000 1.036 141 I CA -0.342 60.978 61.300 0.033 0.000 1.221 141 I CB 0.990 38.981 38.000 -0.015 0.000 1.385 141 I HN 0.325 nan 8.210 nan 0.000 0.472 142 L N 7.234 128.452 121.223 -0.009 0.000 2.276 142 L HA 0.402 4.712 4.340 -0.049 0.000 0.286 142 L C -0.104 176.749 176.870 -0.029 0.000 1.061 142 L CA -0.329 54.493 54.840 -0.030 0.000 0.807 142 L CB 0.740 42.775 42.059 -0.041 0.000 1.177 142 L HN 0.566 nan 8.230 nan 0.000 0.429 143 Q N 1.679 121.457 119.800 -0.036 0.000 2.377 143 Q HA 0.618 4.929 4.340 -0.049 0.000 0.271 143 Q C 0.490 176.459 176.000 -0.052 0.000 1.077 143 Q CA -0.194 55.584 55.803 -0.042 0.000 0.820 143 Q CB 2.516 31.229 28.738 -0.042 0.000 1.347 143 Q HN 0.815 nan 8.270 nan 0.000 0.444 144 G N 2.077 110.846 108.800 -0.052 0.000 2.556 144 G HA2 -0.311 3.620 3.960 -0.049 0.000 0.283 144 G HA3 -0.311 3.620 3.960 -0.049 0.000 0.283 144 G C -0.060 174.812 174.900 -0.047 0.000 1.177 144 G CA 0.315 45.383 45.100 -0.053 0.000 0.978 144 G HN 0.748 nan 8.290 nan 0.000 0.554 145 D N 1.988 122.359 120.400 -0.048 0.000 2.340 145 D HA 0.412 5.022 4.640 -0.049 0.000 0.220 145 D C 1.443 177.715 176.300 -0.047 0.000 1.039 145 D CA 0.906 54.881 54.000 -0.042 0.000 0.866 145 D CB -0.229 40.548 40.800 -0.037 0.000 0.913 145 D HN 0.873 nan 8.370 nan 0.000 0.523 146 A N 1.192 123.977 122.820 -0.058 0.000 2.520 146 A HA 0.399 4.690 4.320 -0.049 0.000 0.245 146 A C 0.760 178.303 177.584 -0.068 0.000 1.072 146 A CA 0.138 52.130 52.037 -0.074 0.000 0.761 146 A CB 0.022 18.967 19.000 -0.091 0.000 1.004 146 A HN 0.160 nan 8.150 nan 0.000 0.499 147 T N -0.462 114.047 114.554 -0.073 0.000 2.900 147 T HA 0.767 5.088 4.350 -0.049 0.000 0.303 147 T C -0.314 174.343 174.700 -0.071 0.000 1.142 147 T CA -0.082 61.984 62.100 -0.057 0.000 1.007 147 T CB 1.539 70.389 68.868 -0.031 0.000 1.156 147 T HN 1.190 nan 8.240 nan 0.000 0.490 148 T N -1.967 112.560 114.554 -0.044 0.000 2.942 148 T HA 0.792 5.113 4.350 -0.049 0.000 0.289 148 T C 1.104 175.827 174.700 0.039 0.000 1.044 148 T CA -0.040 62.051 62.100 -0.016 0.000 1.023 148 T CB 1.238 70.111 68.868 0.009 0.000 1.123 148 T HN 2.051 nan 8.240 nan 0.000 0.512 149 G N 0.722 109.576 108.800 0.090 0.000 2.313 149 G HA2 -0.219 3.712 3.960 -0.049 0.000 0.215 149 G HA3 -0.219 3.712 3.960 -0.049 0.000 0.215 149 G C 0.351 175.297 174.900 0.077 0.000 1.023 149 G CA -0.096 45.055 45.100 0.084 0.000 0.626 149 G HN 1.126 nan 8.290 nan 0.000 0.503 150 T N 3.023 117.614 114.554 0.063 0.000 2.759 150 T HA 0.409 4.730 4.350 -0.049 0.000 0.273 150 T C 0.485 175.232 174.700 0.079 0.000 0.938 150 T CA 0.949 63.084 62.100 0.058 0.000 1.197 150 T CB 0.170 69.064 68.868 0.044 0.000 0.887 150 T HN 0.512 nan 8.240 nan 0.000 0.540 151 D N 2.372 122.817 120.400 0.075 0.000 2.945 151 D HA -0.196 4.415 4.640 -0.049 0.000 0.225 151 D C 1.232 177.598 176.300 0.109 0.000 1.158 151 D CA 1.554 55.603 54.000 0.082 0.000 0.805 151 D CB -1.489 39.357 40.800 0.078 0.000 1.098 151 D HN 1.110 nan 8.370 nan 0.000 0.426 152 G N -0.742 108.134 108.800 0.126 0.000 2.153 152 G HA2 -0.339 3.592 3.960 -0.049 0.000 0.252 152 G HA3 -0.339 3.592 3.960 -0.049 0.000 0.252 152 G C 0.175 175.246 174.900 0.285 0.000 0.994 152 G CA 0.468 45.670 45.100 0.170 0.000 0.698 152 G HN 0.465 nan 8.290 nan 0.000 0.521 153 N N -0.758 118.093 118.700 0.253 0.000 2.459 153 N HA 0.672 5.382 4.740 -0.049 0.000 0.288 153 N C -0.528 175.051 175.510 0.115 0.000 1.186 153 N CA -0.741 52.484 53.050 0.292 0.000 0.917 153 N CB 1.675 40.272 38.487 0.182 0.000 1.219 153 N HN 0.266 nan 8.380 nan 0.000 0.525 154 L N 1.144 122.296 121.223 -0.118 0.000 2.276 154 L HA 0.335 4.645 4.340 -0.049 0.000 0.286 154 L C -0.503 176.261 176.870 -0.176 0.000 1.024 154 L CA -0.173 54.428 54.840 -0.399 0.000 0.826 154 L CB 0.459 41.918 42.059 -1.001 0.000 1.211 154 L HN 0.293 nan 8.230 nan 0.000 0.422 155 E N 6.231 126.363 120.200 -0.113 0.000 2.035 155 E HA 0.152 4.473 4.350 -0.049 0.000 0.271 155 E C 0.918 177.471 176.600 -0.079 0.000 0.953 155 E CA -0.145 56.221 56.400 -0.057 0.000 0.777 155 E CB 1.384 31.071 29.700 -0.021 0.000 1.104 155 E HN 0.782 nan 8.360 nan 0.000 0.408 156 L N 1.399 122.571 121.223 -0.085 0.000 2.046 156 L HA -0.142 4.169 4.340 -0.049 0.000 0.208 156 L C 1.413 178.246 176.870 -0.062 0.000 1.077 156 L CA 1.363 56.148 54.840 -0.092 0.000 0.747 156 L CB -0.301 41.697 42.059 -0.101 0.000 0.896 156 L HN 0.395 nan 8.230 nan 0.000 0.432 157 T N -3.137 111.395 114.554 -0.037 0.000 2.949 157 T HA 0.346 4.667 4.350 -0.049 0.000 0.287 157 T C -0.052 174.638 174.700 -0.017 0.000 1.034 157 T CA -0.920 61.164 62.100 -0.026 0.000 1.018 157 T CB 1.945 70.805 68.868 -0.014 0.000 1.135 157 T HN -0.016 nan 8.240 nan 0.000 0.532 158 R N 0.568 121.059 120.500 -0.016 0.000 2.484 158 R HA 0.433 4.744 4.340 -0.049 0.000 0.293 158 R C -1.221 175.080 176.300 0.001 0.000 1.023 158 R CA -0.086 56.008 56.100 -0.010 0.000 1.037 158 R CB -0.131 30.161 30.300 -0.014 0.000 0.951 158 R HN 0.527 nan 8.270 nan 0.000 0.418 159 V N 4.682 124.599 119.914 0.005 0.000 2.531 159 V HA 0.177 4.268 4.120 -0.049 0.000 0.301 159 V C 0.045 176.146 176.094 0.011 0.000 1.034 159 V CA -0.735 61.574 62.300 0.014 0.000 0.865 159 V CB 1.851 33.687 31.823 0.021 0.000 0.995 159 V HN 1.037 nan 8.190 nan 0.000 0.424 160 S N 3.214 118.922 115.700 0.012 0.000 2.606 160 S HA 0.096 4.536 4.470 -0.049 0.000 0.257 160 S C 1.614 176.222 174.600 0.013 0.000 1.327 160 S CA 0.196 58.403 58.200 0.010 0.000 0.984 160 S CB 0.966 64.171 63.200 0.010 0.000 0.941 160 S HN 1.124 nan 8.310 nan 0.000 0.576 161 S N 1.322 117.029 115.700 0.012 0.000 2.383 161 S HA -0.251 4.190 4.470 -0.049 0.000 0.229 161 S C 1.242 175.852 174.600 0.016 0.000 1.030 161 S CA 1.300 59.508 58.200 0.013 0.000 1.002 161 S CB -1.323 61.883 63.200 0.011 0.000 0.829 161 S HN 0.974 nan 8.310 nan 0.000 0.467 162 N N 1.487 120.196 118.700 0.016 0.000 2.485 162 N HA 0.290 5.000 4.740 -0.049 0.000 0.199 162 N C 1.138 176.661 175.510 0.021 0.000 1.236 162 N CA 0.586 53.646 53.050 0.017 0.000 0.852 162 N CB -0.679 37.817 38.487 0.015 0.000 1.018 162 N HN 0.610 nan 8.380 nan 0.000 0.457 163 G N -0.752 108.062 108.800 0.023 0.000 2.189 163 G HA2 -0.338 3.593 3.960 -0.049 0.000 0.267 163 G HA3 -0.338 3.593 3.960 -0.049 0.000 0.267 163 G C 0.108 175.026 174.900 0.031 0.000 0.975 163 G CA 0.619 45.736 45.100 0.029 0.000 0.644 163 G HN 0.881 nan 8.290 nan 0.000 0.537 164 S N 1.087 116.803 115.700 0.026 0.000 2.562 164 S HA 0.685 5.125 4.470 -0.049 0.000 0.275 164 S C -1.860 172.757 174.600 0.028 0.000 1.281 164 S CA -1.123 57.094 58.200 0.029 0.000 1.045 164 S CB 2.541 65.756 63.200 0.025 0.000 0.962 164 S HN 0.343 nan 8.310 nan 0.000 0.503 165 P HA 0.181 nan 4.420 nan 0.000 0.275 165 P C -0.965 176.349 177.300 0.024 0.000 1.227 165 P CA -0.326 62.794 63.100 0.033 0.000 0.781 165 P CB 0.617 32.346 31.700 0.047 0.000 0.906 166 Q N 1.345 121.153 119.800 0.013 0.000 2.222 166 Q HA 0.489 4.800 4.340 -0.049 0.000 0.252 166 Q C 0.740 176.736 176.000 -0.007 0.000 0.926 166 Q CA -0.490 55.314 55.803 0.001 0.000 0.899 166 Q CB 1.715 30.450 28.738 -0.006 0.000 1.250 166 Q HN 0.537 nan 8.270 nan 0.000 0.441 167 G N -0.027 108.760 108.800 -0.021 0.000 2.562 167 G HA2 0.294 4.225 3.960 -0.049 0.000 0.275 167 G HA3 0.294 4.225 3.960 -0.049 0.000 0.275 167 G C -0.269 174.603 174.900 -0.047 0.000 1.196 167 G CA -0.454 44.621 45.100 -0.041 0.000 0.908 167 G HN 0.647 nan 8.290 nan 0.000 0.524 168 S N -1.500 114.164 115.700 -0.059 0.000 3.559 168 S HA -0.167 4.274 4.470 -0.049 0.000 0.369 168 S C 0.355 174.928 174.600 -0.044 0.000 0.987 168 S CA 0.984 59.151 58.200 -0.055 0.000 1.187 168 S CB -1.469 61.697 63.200 -0.057 0.000 0.914 168 S HN 1.050 nan 8.310 nan 0.000 0.480 169 S N 0.103 115.780 115.700 -0.039 0.000 2.536 169 S HA 0.842 5.282 4.470 -0.049 0.000 0.298 169 S C -0.371 174.204 174.600 -0.042 0.000 1.083 169 S CA -0.307 57.871 58.200 -0.036 0.000 0.995 169 S CB 1.466 64.650 63.200 -0.027 0.000 1.058 169 S HN 0.759 nan 8.310 nan 0.000 0.488 170 V N 0.908 120.792 119.914 -0.049 0.000 2.932 170 V HA 1.000 5.090 4.120 -0.049 0.000 0.307 170 V C 0.132 176.186 176.094 -0.067 0.000 1.147 170 V CA -0.568 61.694 62.300 -0.063 0.000 0.951 170 V CB 1.258 33.035 31.823 -0.077 0.000 1.031 170 V HN 1.142 nan 8.190 nan 0.000 0.426 171 G N 2.311 111.065 108.800 -0.077 0.000 2.703 171 G HA2 0.782 4.713 3.960 -0.049 0.000 0.294 171 G HA3 0.782 4.713 3.960 -0.049 0.000 0.294 171 G C -1.598 173.252 174.900 -0.083 0.000 1.451 171 G CA -0.947 44.107 45.100 -0.076 0.000 0.869 171 G HN 0.759 nan 8.290 nan 0.000 0.516 172 R N -0.683 119.776 120.500 -0.068 0.000 2.799 172 R HA 0.838 5.148 4.340 -0.049 0.000 0.270 172 R C -1.012 175.266 176.300 -0.038 0.000 1.010 172 R CA -0.856 55.227 56.100 -0.028 0.000 0.916 172 R CB 2.591 32.913 30.300 0.037 0.000 1.228 172 R HN 0.965 nan 8.270 nan 0.000 0.469 173 A N 1.887 124.679 122.820 -0.047 0.000 2.375 173 A HA 0.684 4.975 4.320 -0.049 0.000 0.295 173 A C -1.600 175.992 177.584 0.014 0.000 1.066 173 A CA -0.546 51.464 52.037 -0.045 0.000 0.722 173 A CB 0.895 19.822 19.000 -0.123 0.000 1.206 173 A HN 0.387 nan 8.150 nan 0.000 0.435 174 L N 2.074 123.342 121.223 0.075 0.000 2.365 174 L HA 0.567 4.878 4.340 -0.049 0.000 0.273 174 L C -0.286 176.677 176.870 0.156 0.000 1.000 174 L CA -0.373 54.525 54.840 0.096 0.000 0.819 174 L CB 1.587 43.662 42.059 0.026 0.000 1.284 174 L HN 0.706 nan 8.230 nan 0.000 0.418 175 F N 1.297 121.275 119.950 0.047 0.000 2.529 175 F HA 0.030 4.537 4.527 -0.033 0.000 0.365 175 F C 1.105 176.887 175.800 -0.030 0.000 1.102 175 F CA 0.126 58.054 58.000 -0.119 0.000 1.271 175 F CB 0.464 39.209 39.000 -0.424 0.000 1.120 175 F HN 0.507 nan 8.300 nan 0.000 0.579 176 Y N 4.208 123.982 120.300 -0.876 0.000 2.151 176 Y HA -0.047 4.477 4.550 -0.043 0.000 0.284 176 Y C 1.276 176.908 175.900 -0.446 0.000 1.166 176 Y CA 1.579 59.321 58.100 -0.597 0.000 1.163 176 Y CB -0.484 37.631 38.460 -0.576 0.000 0.974 176 Y HN 0.586 nan 8.280 nan 0.000 0.511 177 A N 0.724 123.296 122.820 -0.413 0.000 2.363 177 A HA 0.398 4.688 4.320 -0.049 0.000 0.270 177 A C -2.467 175.182 177.584 0.108 0.000 1.121 177 A CA -1.449 50.562 52.037 -0.043 0.000 0.800 177 A CB -0.211 18.874 19.000 0.142 0.000 1.052 177 A HN 0.141 nan 8.150 nan 0.000 0.493 178 P HA 0.291 nan 4.420 nan 0.000 0.271 178 P C -0.852 176.701 177.300 0.422 0.000 1.216 178 P CA -0.062 63.179 63.100 0.236 0.000 0.776 178 P CB 0.907 32.730 31.700 0.205 0.000 0.881 179 V N 3.075 123.178 119.914 0.315 0.000 2.398 179 V HA 0.169 4.260 4.120 -0.049 0.000 0.286 179 V C 0.266 176.322 176.094 -0.063 0.000 1.026 179 V CA -0.470 61.954 62.300 0.207 0.000 0.868 179 V CB 0.870 32.788 31.823 0.158 0.000 0.982 179 V HN 0.580 nan 8.190 nan 0.000 0.443 180 H N 3.930 122.668 119.070 -0.553 0.000 3.109 180 H HA 0.205 4.733 4.556 -0.047 0.000 0.266 180 H C 0.932 175.976 175.328 -0.474 0.000 1.334 180 H CA -0.523 54.851 56.048 -1.124 0.000 1.456 180 H CB 0.759 29.756 29.762 -1.274 0.000 1.587 180 H HN 0.668 nan 8.280 nan 0.000 0.500 181 I N 6.149 126.603 120.570 -0.194 0.000 2.676 181 I HA -0.063 4.078 4.170 -0.049 0.000 0.259 181 I C -0.076 176.130 176.117 0.149 0.000 1.194 181 I CA 0.600 61.921 61.300 0.035 0.000 1.473 181 I CB -0.032 38.049 38.000 0.134 0.000 1.096 181 I HN 0.573 nan 8.210 nan 0.000 0.443 182 W N -0.838 120.398 121.300 -0.106 0.000 2.982 182 W HA 0.533 5.166 4.660 -0.045 0.000 0.344 182 W C -1.318 175.078 176.519 -0.204 0.000 1.215 182 W CA -0.801 56.474 57.345 -0.116 0.000 1.182 182 W CB 0.525 29.995 29.460 0.016 0.000 1.437 182 W HN -0.198 nan 8.180 nan 0.000 0.570 183 E N 0.641 121.006 120.200 0.276 0.000 2.354 183 E HA 0.223 4.544 4.350 -0.049 0.000 0.283 183 E C 0.699 177.502 176.600 0.338 0.000 0.938 183 E CA 0.105 56.624 56.400 0.197 0.000 0.777 183 E CB 2.444 32.085 29.700 -0.097 0.000 1.222 183 E HN 0.456 nan 8.360 nan 0.000 0.423 184 S N 1.516 117.443 115.700 0.380 0.000 2.402 184 S HA -0.146 4.295 4.470 -0.049 0.000 0.233 184 S C 1.172 175.857 174.600 0.142 0.000 1.030 184 S CA 1.406 59.757 58.200 0.251 0.000 1.003 184 S CB -0.084 63.256 63.200 0.233 0.000 0.813 184 S HN 0.295 nan 8.310 nan 0.000 0.477 185 S N 1.466 117.239 115.700 0.120 0.000 2.573 185 S HA 0.646 5.087 4.470 -0.049 0.000 0.244 185 S C 0.300 174.934 174.600 0.056 0.000 0.984 185 S CA -0.095 58.152 58.200 0.078 0.000 1.001 185 S CB 0.159 63.404 63.200 0.074 0.000 0.788 185 S HN 0.725 nan 8.310 nan 0.000 0.456 186 A N 0.792 123.646 122.820 0.058 0.000 2.301 186 A HA 0.586 4.876 4.320 -0.049 0.000 0.298 186 A C 1.151 178.751 177.584 0.027 0.000 1.185 186 A CA -0.519 51.537 52.037 0.033 0.000 0.830 186 A CB 0.481 19.496 19.000 0.025 0.000 1.112 186 A HN 0.181 nan 8.150 nan 0.000 0.508 187 V N 2.678 122.600 119.914 0.013 0.000 2.323 187 V HA -0.042 4.049 4.120 -0.049 0.000 0.244 187 V C 0.662 176.752 176.094 -0.007 0.000 1.041 187 V CA 1.539 63.840 62.300 0.002 0.000 1.025 187 V CB -0.436 31.385 31.823 -0.004 0.000 0.656 187 V HN 0.615 nan 8.190 nan 0.000 0.451 188 V N -1.122 118.787 119.914 -0.008 0.000 2.925 188 V HA 0.888 4.979 4.120 -0.049 0.000 0.311 188 V C -0.643 175.451 176.094 -0.000 0.000 1.104 188 V CA -0.240 62.049 62.300 -0.017 0.000 0.954 188 V CB 1.649 33.451 31.823 -0.035 0.000 1.022 188 V HN 0.306 nan 8.190 nan 0.000 0.427 189 A N 2.609 125.437 122.820 0.013 0.000 2.488 189 A HA 0.987 5.277 4.320 -0.049 0.000 0.298 189 A C -0.531 177.093 177.584 0.065 0.000 1.044 189 A CA -0.083 51.989 52.037 0.058 0.000 0.693 189 A CB 2.024 21.097 19.000 0.120 0.000 1.272 189 A HN 1.498 nan 8.150 nan 0.000 0.402 190 S N 0.352 116.099 115.700 0.078 0.000 2.588 190 S HA 0.908 5.348 4.470 -0.049 0.000 0.269 190 S C -0.882 173.789 174.600 0.119 0.000 1.157 190 S CA -0.618 57.609 58.200 0.044 0.000 0.824 190 S CB 1.392 64.552 63.200 -0.067 0.000 1.126 190 S HN 1.987 nan 8.310 nan 0.000 0.464 191 F N -0.917 119.032 119.950 -0.000 0.000 2.631 191 F HA 0.889 5.389 4.527 -0.044 0.000 0.308 191 F C -1.051 174.629 175.800 -0.200 0.000 1.097 191 F CA -0.804 57.089 58.000 -0.178 0.000 0.952 191 F CB 1.503 40.453 39.000 -0.084 0.000 1.307 191 F HN 0.924 nan 8.300 nan 0.000 0.450 192 E N 2.112 122.263 120.200 -0.083 0.000 2.275 192 E HA 0.766 5.087 4.350 -0.049 0.000 0.270 192 E C -2.007 174.499 176.600 -0.157 0.000 0.882 192 E CA -1.084 55.228 56.400 -0.146 0.000 0.758 192 E CB 2.093 31.698 29.700 -0.159 0.000 1.195 192 E HN 1.180 nan 8.360 nan 0.000 0.419 193 A N 2.978 125.730 122.820 -0.114 0.000 2.393 193 A HA 0.764 5.055 4.320 -0.049 0.000 0.306 193 A C -0.983 176.584 177.584 -0.029 0.000 1.050 193 A CA -0.526 51.491 52.037 -0.033 0.000 0.724 193 A CB 2.164 20.948 19.000 -0.360 0.000 1.248 193 A HN 0.502 nan 8.150 nan 0.000 0.424 194 T N 2.009 116.697 114.554 0.224 0.000 2.971 194 T HA 0.694 5.015 4.350 -0.049 0.000 0.304 194 T C -1.137 173.860 174.700 0.495 0.000 1.038 194 T CA -0.206 62.048 62.100 0.258 0.000 1.007 194 T CB 0.815 69.835 68.868 0.253 0.000 1.055 194 T HN 1.137 nan 8.240 nan 0.000 0.451 195 F N -0.628 119.483 119.950 0.268 0.000 2.641 195 F HA 0.782 5.282 4.527 -0.045 0.000 0.308 195 F C -0.419 175.545 175.800 0.273 0.000 1.105 195 F CA -1.142 57.049 58.000 0.318 0.000 0.964 195 F CB 0.991 40.141 39.000 0.249 0.000 1.294 195 F HN 0.526 nan 8.300 nan 0.000 0.442 196 T N 0.690 115.474 114.554 0.384 0.000 2.855 196 T HA 0.833 5.154 4.350 -0.049 0.000 0.281 196 T C -0.930 173.979 174.700 0.349 0.000 1.007 196 T CA -0.541 61.654 62.100 0.159 0.000 1.009 196 T CB 1.615 70.524 68.868 0.068 0.000 0.983 196 T HN 0.916 nan 8.240 nan 0.000 0.455 197 F N 0.906 120.978 119.950 0.203 0.000 2.650 197 F HA 0.887 5.384 4.527 -0.049 0.000 0.320 197 F C -1.672 174.251 175.800 0.205 0.000 1.091 197 F CA -1.998 56.143 58.000 0.234 0.000 0.962 197 F CB 1.441 40.613 39.000 0.287 0.000 1.363 197 F HN 0.607 nan 8.300 nan 0.000 0.482 198 L N 2.793 124.266 121.223 0.416 0.000 2.518 198 L HA 0.573 4.884 4.340 -0.049 0.000 0.262 198 L C -1.722 175.357 176.870 0.348 0.000 0.982 198 L CA -0.681 54.342 54.840 0.305 0.000 0.873 198 L CB 1.178 43.350 42.059 0.188 0.000 1.198 198 L HN 0.688 nan 8.230 nan 0.000 0.427 199 I N 4.822 125.642 120.570 0.417 0.000 2.307 199 I HA 0.387 4.527 4.170 -0.049 0.000 0.289 199 I C -0.118 176.126 176.117 0.212 0.000 1.021 199 I CA -0.388 61.105 61.300 0.321 0.000 1.224 199 I CB 1.058 39.291 38.000 0.387 0.000 1.376 199 I HN 0.542 nan 8.210 nan 0.000 0.470 200 K N 4.527 125.018 120.400 0.153 0.000 2.376 200 K HA 0.520 4.810 4.320 -0.049 0.000 0.257 200 K C -0.997 175.655 176.600 0.088 0.000 0.939 200 K CA -0.387 55.962 56.287 0.104 0.000 0.809 200 K CB 1.833 34.387 32.500 0.091 0.000 1.121 200 K HN 0.479 nan 8.250 nan 0.000 0.425 201 S N 4.921 120.661 115.700 0.067 0.000 2.756 201 S HA 0.379 4.820 4.470 -0.049 0.000 0.303 201 S C -1.836 172.790 174.600 0.042 0.000 1.135 201 S CA -1.480 56.758 58.200 0.064 0.000 1.066 201 S CB 1.220 64.463 63.200 0.072 0.000 1.008 201 S HN 0.589 nan 8.310 nan 0.000 0.482 202 P HA 0.062 nan 4.420 nan 0.000 0.221 202 P C 0.147 177.466 177.300 0.031 0.000 1.155 202 P CA 0.519 63.638 63.100 0.033 0.000 0.812 202 P CB -0.142 31.580 31.700 0.036 0.000 0.801 203 D N 0.061 120.494 120.400 0.056 0.000 2.414 203 D HA 0.008 4.619 4.640 -0.049 0.000 0.259 203 D C 1.188 177.500 176.300 0.020 0.000 1.269 203 D CA -0.283 53.761 54.000 0.073 0.000 1.028 203 D CB 0.035 40.927 40.800 0.152 0.000 1.093 203 D HN -0.116 nan 8.370 nan 0.000 0.545 204 S N -0.755 114.951 115.700 0.010 0.000 2.380 204 S HA -0.167 4.273 4.470 -0.049 0.000 0.229 204 S C 0.747 175.087 174.600 -0.433 0.000 1.050 204 S CA 1.146 59.230 58.200 -0.193 0.000 1.100 204 S CB -0.719 62.413 63.200 -0.114 0.000 0.984 204 S HN 0.548 nan 8.310 nan 0.000 0.434 205 H N 0.420 119.327 119.070 -0.271 0.000 2.690 205 H HA 0.446 4.973 4.556 -0.049 0.000 0.368 205 H C -3.019 172.291 175.328 -0.029 0.000 1.150 205 H CA -2.161 53.768 56.048 -0.198 0.000 1.174 205 H CB 1.601 31.181 29.762 -0.303 0.000 1.684 205 H HN 0.122 nan 8.280 nan 0.000 0.538 206 P HA 0.457 nan 4.420 nan 0.000 0.281 206 P C -1.193 176.260 177.300 0.255 0.000 1.249 206 P CA -0.356 62.852 63.100 0.179 0.000 0.810 206 P CB 1.233 33.010 31.700 0.129 0.000 1.008 207 A N 1.467 124.403 122.820 0.194 0.000 2.590 207 A HA 0.420 4.710 4.320 -0.049 0.000 0.294 207 A C -0.720 176.923 177.584 0.100 0.000 1.046 207 A CA -0.328 51.804 52.037 0.158 0.000 0.684 207 A CB 0.456 19.454 19.000 -0.004 0.000 1.279 207 A HN 0.421 nan 8.150 nan 0.000 0.415 208 D N -0.254 120.196 120.400 0.084 0.000 2.454 208 D HA 0.454 5.064 4.640 -0.049 0.000 0.214 208 D C 0.707 177.089 176.300 0.137 0.000 1.088 208 D CA 1.466 55.538 54.000 0.119 0.000 0.855 208 D CB 0.994 41.837 40.800 0.072 0.000 1.025 208 D HN 1.395 nan 8.370 nan 0.000 0.502 209 G N -0.095 108.769 108.800 0.106 0.000 2.361 209 G HA2 0.139 4.070 3.960 -0.049 0.000 0.331 209 G HA3 0.139 4.070 3.960 -0.049 0.000 0.331 209 G C -1.658 173.259 174.900 0.028 0.000 1.324 209 G CA -0.999 44.158 45.100 0.095 0.000 0.984 209 G HN 0.018 nan 8.290 nan 0.000 0.586 210 I N 0.238 120.798 120.570 -0.018 0.000 2.785 210 I HA 0.779 4.920 4.170 -0.049 0.000 0.302 210 I C 0.327 176.403 176.117 -0.068 0.000 1.069 210 I CA -0.980 60.276 61.300 -0.074 0.000 1.045 210 I CB 2.198 40.121 38.000 -0.129 0.000 1.236 210 I HN 1.166 nan 8.210 nan 0.000 0.429 211 A N 4.001 126.779 122.820 -0.069 0.000 2.520 211 A HA 0.673 4.964 4.320 -0.049 0.000 0.298 211 A C -1.592 175.999 177.584 0.011 0.000 1.051 211 A CA -0.388 51.653 52.037 0.007 0.000 0.690 211 A CB 1.445 20.459 19.000 0.025 0.000 1.281 211 A HN 0.541 nan 8.150 nan 0.000 0.402 212 F N 3.289 123.212 119.950 -0.045 0.000 2.408 212 F HA 0.774 5.274 4.527 -0.047 0.000 0.344 212 F C -0.821 175.018 175.800 0.064 0.000 1.112 212 F CA -1.439 56.492 58.000 -0.115 0.000 1.096 212 F CB 0.727 39.754 39.000 0.045 0.000 1.129 212 F HN 0.582 nan 8.300 nan 0.000 0.486 213 F N 5.315 124.707 119.950 -0.931 0.000 2.613 213 F HA 0.803 5.296 4.527 -0.057 0.000 0.314 213 F C -1.916 173.446 175.800 -0.731 0.000 1.075 213 F CA -1.674 55.922 58.000 -0.672 0.000 0.945 213 F CB 1.144 39.909 39.000 -0.391 0.000 1.310 213 F HN 0.274 nan 8.300 nan 0.000 0.467 214 I N 2.592 122.989 120.570 -0.288 0.000 2.465 214 I HA 0.658 4.798 4.170 -0.049 0.000 0.291 214 I C -0.526 175.612 176.117 0.035 0.000 1.014 214 I CA -0.546 60.613 61.300 -0.234 0.000 1.093 214 I CB 2.101 39.998 38.000 -0.173 0.000 1.267 214 I HN 0.934 nan 8.210 nan 0.000 0.431 215 S N 4.169 119.902 115.700 0.055 0.000 2.705 215 S HA 0.483 4.923 4.470 -0.049 0.000 0.280 215 S C -1.098 173.541 174.600 0.064 0.000 1.174 215 S CA -1.121 57.139 58.200 0.099 0.000 0.823 215 S CB 1.526 64.833 63.200 0.178 0.000 1.162 215 S HN 0.645 nan 8.310 nan 0.000 0.487 216 N N 0.469 119.202 118.700 0.055 0.000 2.479 216 N HA 0.155 4.866 4.740 -0.049 0.000 0.257 216 N C 1.212 176.740 175.510 0.030 0.000 1.232 216 N CA -0.426 52.653 53.050 0.047 0.000 0.920 216 N CB 0.308 38.816 38.487 0.036 0.000 1.105 216 N HN 0.697 nan 8.380 nan 0.000 0.444 217 I N 0.209 120.793 120.570 0.024 0.000 2.185 217 I HA -0.344 3.797 4.170 -0.049 0.000 0.246 217 I C 1.242 177.337 176.117 -0.037 0.000 1.088 217 I CA 1.812 63.107 61.300 -0.008 0.000 1.347 217 I CB -0.379 37.607 38.000 -0.022 0.000 1.041 217 I HN 0.627 nan 8.210 nan 0.000 0.415 218 D N 0.085 120.464 120.400 -0.035 0.000 2.325 218 D HA -0.004 4.607 4.640 -0.049 0.000 0.234 218 D C 0.783 177.059 176.300 -0.040 0.000 1.122 218 D CA -0.024 53.947 54.000 -0.048 0.000 0.850 218 D CB -0.339 40.432 40.800 -0.048 0.000 0.921 218 D HN 0.080 nan 8.370 nan 0.000 0.513 219 S N 0.297 115.982 115.700 -0.025 0.000 2.568 219 S HA 0.326 4.767 4.470 -0.049 0.000 0.282 219 S C 0.158 174.725 174.600 -0.056 0.000 1.338 219 S CA -0.250 57.927 58.200 -0.040 0.000 1.045 219 S CB 0.294 63.480 63.200 -0.023 0.000 0.873 219 S HN 0.440 nan 8.310 nan 0.000 0.516 220 S N 3.732 119.378 115.700 -0.090 0.000 2.618 220 S HA 0.558 4.998 4.470 -0.049 0.000 0.277 220 S C -0.548 173.968 174.600 -0.141 0.000 1.138 220 S CA -1.077 57.065 58.200 -0.096 0.000 0.844 220 S CB 0.514 63.670 63.200 -0.073 0.000 1.127 220 S HN 0.711 nan 8.310 nan 0.000 0.474 221 I N 2.029 122.516 120.570 -0.139 0.000 2.668 221 I HA 0.187 4.328 4.170 -0.049 0.000 0.285 221 I C -2.211 173.829 176.117 -0.128 0.000 1.168 221 I CA -1.348 59.854 61.300 -0.163 0.000 1.424 221 I CB -0.223 37.697 38.000 -0.133 0.000 1.377 221 I HN 0.420 nan 8.210 nan 0.000 0.560 222 P HA 0.070 nan 4.420 nan 0.000 0.268 222 P C -0.603 176.653 177.300 -0.073 0.000 1.205 222 P CA -0.111 62.933 63.100 -0.094 0.000 0.771 222 P CB 0.534 32.180 31.700 -0.090 0.000 0.858 223 S N 1.782 117.450 115.700 -0.054 0.000 2.549 223 S HA 0.341 4.782 4.470 -0.049 0.000 0.286 223 S C 1.530 176.106 174.600 -0.040 0.000 1.314 223 S CA 0.784 58.957 58.200 -0.046 0.000 1.062 223 S CB -0.180 62.998 63.200 -0.037 0.000 0.865 223 S HN 0.916 nan 8.310 nan 0.000 0.498 224 G N 2.128 110.904 108.800 -0.040 0.000 2.168 224 G HA2 -0.328 3.602 3.960 -0.049 0.000 0.263 224 G HA3 -0.328 3.602 3.960 -0.049 0.000 0.263 224 G C 0.547 175.427 174.900 -0.034 0.000 0.977 224 G CA 0.374 45.453 45.100 -0.035 0.000 0.659 224 G HN 1.196 nan 8.290 nan 0.000 0.533 225 S N 0.693 116.367 115.700 -0.043 0.000 3.033 225 S HA 0.424 4.864 4.470 -0.049 0.000 0.258 225 S C 1.153 175.727 174.600 -0.044 0.000 1.207 225 S CA 0.843 59.019 58.200 -0.040 0.000 1.248 225 S CB -0.488 62.674 63.200 -0.063 0.000 0.932 225 S HN 1.296 nan 8.310 nan 0.000 0.472 226 T N -1.671 112.859 114.554 -0.040 0.000 2.833 226 T HA 0.665 4.986 4.350 -0.049 0.000 0.312 226 T C 1.341 176.023 174.700 -0.029 0.000 1.085 226 T CA -0.125 61.950 62.100 -0.041 0.000 0.955 226 T CB -0.439 68.402 68.868 -0.046 0.000 1.353 226 T HN 1.164 nan 8.240 nan 0.000 0.544 227 G N 1.586 110.365 108.800 -0.035 0.000 2.602 227 G HA2 -0.409 3.521 3.960 -0.049 0.000 0.306 227 G HA3 -0.409 3.521 3.960 -0.049 0.000 0.306 227 G C 0.811 175.718 174.900 0.010 0.000 1.301 227 G CA 1.248 46.330 45.100 -0.031 0.000 0.974 227 G HN 1.280 nan 8.290 nan 0.000 0.547 228 R N 0.127 120.649 120.500 0.036 0.000 2.332 228 R HA 0.016 4.327 4.340 -0.049 0.000 0.239 228 R C 2.248 178.603 176.300 0.091 0.000 1.160 228 R CA 2.122 58.272 56.100 0.084 0.000 1.020 228 R CB -0.507 29.850 30.300 0.096 0.000 0.859 228 R HN 0.476 nan 8.270 nan 0.000 0.478 229 L N 0.929 122.195 121.223 0.071 0.000 2.599 229 L HA 0.162 4.472 4.340 -0.049 0.000 0.230 229 L C 0.727 177.649 176.870 0.085 0.000 1.141 229 L CA 0.076 54.984 54.840 0.113 0.000 0.877 229 L CB -0.287 41.819 42.059 0.077 0.000 1.009 229 L HN 0.230 nan 8.230 nan 0.000 0.447 230 L N 0.189 121.431 121.223 0.032 0.000 4.312 230 L HA -0.327 3.984 4.340 -0.049 0.000 0.427 230 L C 1.234 178.022 176.870 -0.137 0.000 1.149 230 L CA 0.458 55.280 54.840 -0.029 0.000 0.978 230 L CB -2.522 39.542 42.059 0.010 0.000 1.963 230 L HN 0.547 nan 8.230 nan 0.000 0.970 231 G N -1.090 107.621 108.800 -0.149 0.000 2.155 231 G HA2 -0.324 3.606 3.960 -0.049 0.000 0.257 231 G HA3 -0.324 3.606 3.960 -0.049 0.000 0.257 231 G C 0.600 175.266 174.900 -0.389 0.000 0.983 231 G CA 0.577 45.544 45.100 -0.221 0.000 0.676 231 G HN 0.436 nan 8.290 nan 0.000 0.528 232 L N -2.225 118.706 121.223 -0.487 0.000 2.577 232 L HA 0.478 4.789 4.340 -0.049 0.000 0.225 232 L C 0.617 176.916 176.870 -0.953 0.000 1.053 232 L CA 0.080 54.388 54.840 -0.887 0.000 0.866 232 L CB 0.206 41.512 42.059 -1.255 0.000 1.132 232 L HN 0.120 nan 8.230 nan 0.000 0.486 233 F N 0.162 120.032 119.950 -0.134 0.000 2.508 233 F HA 0.405 4.906 4.527 -0.044 0.000 0.325 233 F C -1.606 174.149 175.800 -0.076 0.000 1.090 233 F CA -2.275 55.669 58.000 -0.094 0.000 0.945 233 F CB 0.529 39.488 39.000 -0.069 0.000 1.156 233 F HN -0.291 nan 8.300 nan 0.000 0.463 234 P HA -0.000 nan 4.420 nan 0.000 0.227 234 P C -0.717 176.612 177.300 0.049 0.000 1.161 234 P CA 1.036 64.162 63.100 0.043 0.000 0.788 234 P CB 0.261 31.976 31.700 0.025 0.000 0.822 235 D N -1.943 118.500 120.400 0.072 0.000 2.626 235 D HA 0.439 5.050 4.640 -0.049 0.000 0.278 235 D C -0.466 175.844 176.300 0.017 0.000 1.211 235 D CA -1.038 52.982 54.000 0.033 0.000 0.903 235 D CB 0.063 40.870 40.800 0.012 0.000 1.408 235 D HN -0.160 nan 8.370 nan 0.000 0.454 236 A N -0.097 122.715 122.820 -0.013 0.000 2.476 236 A HA 0.242 4.533 4.320 -0.049 0.000 0.263 236 A C -0.028 177.510 177.584 -0.078 0.000 1.342 236 A CA -0.433 51.574 52.037 -0.049 0.000 0.926 236 A CB -1.415 17.569 19.000 -0.027 0.000 1.019 236 A HN 0.467 nan 8.150 nan 0.000 0.515 237 N N 0.000 118.655 118.700 -0.075 0.000 1.763 237 N HA 0.000 4.711 4.740 -0.049 0.000 0.220 237 N CA 0.000 53.005 53.050 -0.076 0.000 0.885 237 N CB 0.000 38.460 38.487 -0.045 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667