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 1tei_1_H 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 0.000 177.590 177.584 0.010 0.000 1.274 1 A CA 0.000 52.042 52.037 0.008 0.000 0.836 1 A CB 0.000 19.012 19.000 0.020 0.000 0.831 2 D N 1.402 121.799 120.400 -0.004 0.000 2.304 2 D HA 0.523 5.162 4.640 -0.001 0.000 0.247 2 D C -0.081 176.227 176.300 0.015 0.000 1.089 2 D CA 0.555 54.550 54.000 -0.009 0.000 0.910 2 D CB 1.228 41.994 40.800 -0.057 0.000 1.199 2 D HN 0.384 nan 8.370 nan 0.000 0.426 3 T N 2.364 116.938 114.554 0.032 0.000 2.744 3 T HA 0.433 4.783 4.350 -0.001 0.000 0.291 3 T C 0.127 174.855 174.700 0.047 0.000 0.957 3 T CA -0.532 61.604 62.100 0.060 0.000 1.002 3 T CB 0.521 69.438 68.868 0.082 0.000 0.919 3 T HN 0.118 nan 8.240 nan 0.000 0.468 4 I N 3.468 124.074 120.570 0.060 0.000 2.545 4 I HA 0.521 4.690 4.170 -0.001 0.000 0.292 4 I C -0.579 175.600 176.117 0.103 0.000 1.040 4 I CA -0.963 60.352 61.300 0.025 0.000 1.068 4 I CB 2.109 40.002 38.000 -0.178 0.000 1.251 4 I HN 0.307 nan 8.210 nan 0.000 0.424 5 V N 4.542 124.510 119.914 0.089 0.000 2.525 5 V HA 0.860 4.979 4.120 -0.001 0.000 0.299 5 V C -0.160 175.997 176.094 0.104 0.000 1.034 5 V CA -0.378 61.993 62.300 0.118 0.000 0.863 5 V CB 1.769 33.658 31.823 0.109 0.000 0.999 5 V HN 0.950 nan 8.190 nan 0.000 0.423 6 A N 4.215 127.122 122.820 0.145 0.000 2.594 6 A HA 0.942 5.262 4.320 -0.001 0.000 0.291 6 A C -1.554 176.144 177.584 0.189 0.000 1.105 6 A CA -0.623 51.498 52.037 0.139 0.000 0.694 6 A CB 2.308 21.364 19.000 0.093 0.000 1.291 6 A HN 0.639 nan 8.150 nan 0.000 0.410 7 V N 2.080 122.131 119.914 0.228 0.000 2.376 7 V HA 0.401 4.521 4.120 -0.001 0.000 0.287 7 V C -0.330 175.854 176.094 0.151 0.000 1.015 7 V CA -0.370 62.059 62.300 0.216 0.000 0.834 7 V CB 1.147 33.150 31.823 0.301 0.000 1.001 7 V HN 0.982 nan 8.190 nan 0.000 0.428 8 E N 5.237 125.487 120.200 0.084 0.000 2.204 8 E HA 0.652 5.001 4.350 -0.001 0.000 0.276 8 E C -1.261 175.286 176.600 -0.087 0.000 0.974 8 E CA -0.946 55.467 56.400 0.021 0.000 0.815 8 E CB 1.914 31.641 29.700 0.045 0.000 1.119 8 E HN 0.356 nan 8.360 nan 0.000 0.393 9 L N 3.167 124.301 121.223 -0.149 0.000 2.417 9 L HA 0.211 4.551 4.340 -0.001 0.000 0.258 9 L C -0.575 176.291 176.870 -0.006 0.000 1.088 9 L CA -0.302 54.337 54.840 -0.335 0.000 0.975 9 L CB 0.520 42.226 42.059 -0.589 0.000 1.341 9 L HN 0.621 nan 8.230 nan 0.000 0.431 10 D N 0.584 120.950 120.400 -0.058 0.000 2.344 10 D HA 0.066 4.705 4.640 -0.001 0.000 0.253 10 D C 1.333 177.696 176.300 0.105 0.000 1.255 10 D CA 0.207 54.152 54.000 -0.092 0.000 0.894 10 D CB 1.192 41.655 40.800 -0.562 0.000 1.067 10 D HN 0.577 nan 8.370 nan 0.000 0.492 11 T N 1.232 115.911 114.554 0.208 0.000 3.035 11 T HA -0.034 4.315 4.350 -0.001 0.000 0.259 11 T C 0.746 175.562 174.700 0.193 0.000 1.078 11 T CA 0.257 62.472 62.100 0.191 0.000 1.132 11 T CB -0.072 68.904 68.868 0.180 0.000 0.900 11 T HN 0.331 nan 8.240 nan 0.000 0.480 12 Y N 4.093 124.442 120.300 0.083 0.000 2.328 12 Y HA 0.468 5.017 4.550 -0.001 0.000 0.337 12 Y C -2.785 173.170 175.900 0.092 0.000 0.966 12 Y CA -3.181 54.962 58.100 0.071 0.000 1.136 12 Y CB 1.902 40.403 38.460 0.068 0.000 1.170 12 Y HN -0.030 nan 8.280 nan 0.000 0.470 13 P HA 0.160 nan 4.420 nan 0.000 0.280 13 P C -1.416 175.677 177.300 -0.345 0.000 1.300 13 P CA -0.126 62.808 63.100 -0.277 0.000 0.785 13 P CB 0.497 32.026 31.700 -0.285 0.000 0.874 14 N N 1.662 120.313 118.700 -0.082 0.000 3.091 14 N HA 0.074 4.814 4.740 -0.001 0.000 0.255 14 N C 1.496 176.975 175.510 -0.052 0.000 1.204 14 N CA -0.301 52.745 53.050 -0.006 0.000 0.990 14 N CB 0.323 38.871 38.487 0.101 0.000 1.260 14 N HN 0.344 nan 8.380 nan 0.000 0.502 15 T N -2.218 112.274 114.554 -0.102 0.000 2.778 15 T HA -0.272 4.077 4.350 -0.001 0.000 0.269 15 T C 1.426 176.086 174.700 -0.066 0.000 1.050 15 T CA 1.365 63.402 62.100 -0.105 0.000 1.137 15 T CB -0.210 68.589 68.868 -0.114 0.000 0.860 15 T HN 0.471 nan 8.240 nan 0.000 0.468 16 D N 2.431 122.808 120.400 -0.038 0.000 2.403 16 D HA -0.106 4.534 4.640 -0.001 0.000 0.227 16 D C 1.487 177.773 176.300 -0.024 0.000 0.995 16 D CA 0.758 54.744 54.000 -0.023 0.000 0.928 16 D CB -0.498 40.300 40.800 -0.004 0.000 0.887 16 D HN 0.824 nan 8.370 nan 0.000 0.529 17 I N -6.168 114.384 120.570 -0.031 0.000 3.813 17 I HA 0.563 4.733 4.170 -0.001 0.000 0.323 17 I C 1.053 177.136 176.117 -0.056 0.000 1.536 17 I CA -0.228 61.050 61.300 -0.036 0.000 1.083 17 I CB 1.000 38.986 38.000 -0.023 0.000 1.265 17 I HN -0.020 nan 8.210 nan 0.000 0.507 18 G N 0.587 109.345 108.800 -0.069 0.000 2.176 18 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.232 18 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.232 18 G C -0.227 174.594 174.900 -0.132 0.000 0.986 18 G CA 0.072 45.117 45.100 -0.092 0.000 0.643 18 G HN 0.456 nan 8.290 nan 0.000 0.522 19 D N 1.901 122.221 120.400 -0.134 0.000 2.399 19 D HA 0.475 5.114 4.640 -0.001 0.000 0.241 19 D C -1.633 174.443 176.300 -0.374 0.000 1.133 19 D CA -0.820 53.042 54.000 -0.230 0.000 0.890 19 D CB 0.997 41.739 40.800 -0.097 0.000 1.201 19 D HN 0.150 nan 8.370 nan 0.000 0.432 20 P HA 0.082 nan 4.420 nan 0.000 0.274 20 P C 0.014 176.903 177.300 -0.686 0.000 1.256 20 P CA -0.255 62.400 63.100 -0.741 0.000 0.795 20 P CB 0.465 31.451 31.700 -1.189 0.000 1.038 21 S N -0.690 114.658 115.700 -0.587 0.000 2.859 21 S HA 0.189 4.658 4.470 -0.001 0.000 0.245 21 S C -0.286 174.204 174.600 -0.183 0.000 1.008 21 S CA -0.124 57.888 58.200 -0.313 0.000 1.089 21 S CB -1.409 61.706 63.200 -0.142 0.000 0.798 21 S HN 0.441 nan 8.310 nan 0.000 0.477 22 Y N -4.015 116.273 120.300 -0.020 0.000 2.656 22 Y HA 0.758 5.307 4.550 -0.001 0.000 0.334 22 Y C -3.616 172.396 175.900 0.186 0.000 1.179 22 Y CA -3.594 54.529 58.100 0.039 0.000 1.050 22 Y CB -0.213 38.269 38.460 0.037 0.000 1.308 22 Y HN -0.181 nan 8.280 nan 0.000 0.456 23 P HA 0.167 nan 4.420 nan 0.000 0.266 23 P C -0.773 176.922 177.300 0.659 0.000 1.195 23 P CA 0.871 64.186 63.100 0.359 0.000 0.768 23 P CB 0.250 31.978 31.700 0.047 0.000 0.838 24 H N 1.280 120.659 119.070 0.514 0.000 2.948 24 H HA 0.570 5.126 4.556 -0.001 0.000 0.315 24 H C -0.910 174.642 175.328 0.374 0.000 1.360 24 H CA -1.120 55.232 56.048 0.507 0.000 1.125 24 H CB 0.688 30.667 29.762 0.362 0.000 1.844 24 H HN 0.305 nan 8.280 nan 0.000 0.529 25 I N -0.845 119.872 120.570 0.244 0.000 2.530 25 I HA 0.887 5.056 4.170 -0.001 0.000 0.297 25 I C -0.361 175.838 176.117 0.136 0.000 1.011 25 I CA -0.840 60.464 61.300 0.006 0.000 1.107 25 I CB 2.191 40.105 38.000 -0.144 0.000 1.285 25 I HN 0.795 nan 8.210 nan 0.000 0.436 26 G N 5.323 114.181 108.800 0.097 0.000 2.690 26 G HA2 0.652 4.611 3.960 -0.001 0.000 0.291 26 G HA3 0.652 4.611 3.960 -0.001 0.000 0.291 26 G C -1.451 173.502 174.900 0.088 0.000 1.403 26 G CA -0.840 44.336 45.100 0.126 0.000 0.864 26 G HN 0.644 nan 8.290 nan 0.000 0.480 27 I N 1.610 122.211 120.570 0.051 0.000 2.330 27 I HA 0.258 4.428 4.170 -0.001 0.000 0.289 27 I C -1.033 175.072 176.117 -0.019 0.000 1.001 27 I CA -0.713 60.613 61.300 0.043 0.000 1.193 27 I CB 1.658 39.683 38.000 0.042 0.000 1.345 27 I HN 0.206 nan 8.210 nan 0.000 0.461 28 D N 7.868 128.304 120.400 0.061 0.000 2.303 28 D HA 0.414 5.054 4.640 -0.001 0.000 0.236 28 D C -0.273 176.089 176.300 0.104 0.000 1.068 28 D CA -0.198 53.840 54.000 0.062 0.000 0.830 28 D CB 2.266 43.183 40.800 0.194 0.000 1.109 28 D HN 0.174 nan 8.370 nan 0.000 0.496 29 I N 2.535 123.129 120.570 0.040 0.000 2.428 29 I HA 0.136 4.306 4.170 -0.001 0.000 0.279 29 I C 0.811 176.983 176.117 0.091 0.000 1.040 29 I CA -0.463 60.890 61.300 0.088 0.000 1.171 29 I CB 0.579 38.629 38.000 0.083 0.000 1.312 29 I HN 0.450 nan 8.210 nan 0.000 0.470 30 K N 1.758 122.267 120.400 0.182 0.000 3.349 30 K HA -0.197 4.122 4.320 -0.001 0.000 0.310 30 K C 0.262 176.928 176.600 0.110 0.000 1.267 30 K CA 1.073 57.484 56.287 0.206 0.000 0.920 30 K CB -0.952 31.616 32.500 0.114 0.000 1.240 30 K HN 0.665 nan 8.250 nan 0.000 0.453 31 S N -0.772 114.841 115.700 -0.145 0.000 2.535 31 S HA 0.316 4.786 4.470 -0.001 0.000 0.272 31 S C 0.250 174.172 174.600 -1.131 0.000 1.149 31 S CA -0.328 57.482 58.200 -0.650 0.000 0.888 31 S CB 2.330 65.348 63.200 -0.304 0.000 1.110 31 S HN 0.080 nan 8.310 nan 0.000 0.463 32 V N 3.801 122.789 119.914 -1.543 0.000 2.913 32 V HA 0.165 4.284 4.120 -0.001 0.000 0.260 32 V C 1.010 176.898 176.094 -0.345 0.000 1.098 32 V CA 1.334 63.085 62.300 -0.916 0.000 1.121 32 V CB -0.634 30.886 31.823 -0.506 0.000 0.714 32 V HN 0.742 nan 8.190 nan 0.000 0.487 33 R N 1.613 121.927 120.500 -0.310 0.000 2.325 33 R HA 0.240 4.579 4.340 -0.001 0.000 0.323 33 R C 0.460 176.673 176.300 -0.146 0.000 1.177 33 R CA -0.060 55.938 56.100 -0.170 0.000 1.018 33 R CB 0.271 30.483 30.300 -0.148 0.000 1.070 33 R HN 0.374 nan 8.270 nan 0.000 0.495 34 S N 2.910 118.555 115.700 -0.091 0.000 2.593 34 S HA -0.049 4.421 4.470 -0.001 0.000 0.300 34 S C 1.173 175.693 174.600 -0.133 0.000 1.267 34 S CA -0.041 58.112 58.200 -0.079 0.000 1.065 34 S CB 0.614 63.817 63.200 0.006 0.000 0.807 34 S HN 0.458 nan 8.310 nan 0.000 0.499 35 K N 1.226 121.483 120.400 -0.239 0.000 2.366 35 K HA 0.124 4.444 4.320 -0.001 0.000 0.198 35 K C 0.401 176.828 176.600 -0.289 0.000 1.044 35 K CA 0.698 56.773 56.287 -0.353 0.000 0.973 35 K CB -0.061 31.957 32.500 -0.803 0.000 0.767 35 K HN 0.506 nan 8.250 nan 0.000 0.475 36 K N 0.162 120.445 120.400 -0.195 0.000 2.572 36 K HA 0.155 4.475 4.320 -0.001 0.000 0.263 36 K C -1.346 175.271 176.600 0.028 0.000 0.932 36 K CA -0.283 55.980 56.287 -0.040 0.000 0.838 36 K CB 1.462 33.977 32.500 0.024 0.000 1.366 36 K HN 0.033 nan 8.250 nan 0.000 0.425 37 T N -0.275 114.325 114.554 0.077 0.000 2.812 37 T HA 0.949 5.298 4.350 -0.001 0.000 0.294 37 T C -1.200 173.607 174.700 0.179 0.000 1.159 37 T CA -0.632 61.556 62.100 0.146 0.000 1.008 37 T CB 1.732 70.685 68.868 0.142 0.000 1.289 37 T HN 0.789 nan 8.240 nan 0.000 0.514 38 A N 0.809 123.780 122.820 0.252 0.000 2.547 38 A HA 0.722 5.041 4.320 -0.001 0.000 0.297 38 A C -0.607 177.181 177.584 0.340 0.000 1.056 38 A CA -0.997 51.181 52.037 0.236 0.000 0.688 38 A CB 1.500 20.599 19.000 0.164 0.000 1.282 38 A HN 1.078 nan 8.150 nan 0.000 0.400 39 K N 0.776 121.305 120.400 0.215 0.000 2.448 39 K HA 0.193 4.513 4.320 -0.001 0.000 0.278 39 K C -1.093 175.671 176.600 0.274 0.000 1.009 39 K CA 0.280 56.614 56.287 0.079 0.000 0.995 39 K CB 0.398 32.656 32.500 -0.402 0.000 0.917 39 K HN 0.654 nan 8.250 nan 0.000 0.481 40 W N 5.719 127.102 121.300 0.138 0.000 2.554 40 W HA 0.283 4.942 4.660 -0.001 0.000 0.324 40 W C -1.099 175.503 176.519 0.139 0.000 1.018 40 W CA -1.086 56.347 57.345 0.146 0.000 1.243 40 W CB 0.695 30.259 29.460 0.173 0.000 1.345 40 W HN 0.521 nan 8.180 nan 0.000 0.441 41 N N 7.112 125.839 118.700 0.044 0.000 3.050 41 N HA -0.002 4.737 4.740 -0.001 0.000 0.289 41 N C 0.398 175.656 175.510 -0.420 0.000 1.209 41 N CA 0.010 52.965 53.050 -0.159 0.000 1.154 41 N CB 0.281 38.748 38.487 -0.033 0.000 1.444 41 N HN 0.382 nan 8.380 nan 0.000 0.529 42 M N 1.602 120.653 119.600 -0.916 0.000 2.260 42 M HA -0.063 4.417 4.480 -0.001 0.000 0.348 42 M C -0.282 175.729 176.300 -0.482 0.000 1.342 42 M CA 0.858 55.560 55.300 -0.997 0.000 1.040 42 M CB 0.136 31.988 32.600 -1.245 0.000 1.810 42 M HN 0.286 nan 8.290 nan 0.000 0.453 43 Q N 3.930 123.436 119.800 -0.491 0.000 2.425 43 Q HA 0.225 4.565 4.340 -0.001 0.000 0.254 43 Q C -0.515 175.353 176.000 -0.221 0.000 1.032 43 Q CA -0.529 54.974 55.803 -0.501 0.000 0.798 43 Q CB 0.749 28.941 28.738 -0.911 0.000 1.210 43 Q HN 0.571 nan 8.270 nan 0.000 0.491 44 N N 1.317 119.941 118.700 -0.127 0.000 2.411 44 N HA -0.030 4.709 4.740 -0.001 0.000 0.261 44 N C 0.878 176.380 175.510 -0.012 0.000 1.248 44 N CA 1.907 54.938 53.050 -0.030 0.000 0.885 44 N CB 0.594 39.058 38.487 -0.039 0.000 1.062 44 N HN 0.868 nan 8.380 nan 0.000 0.471 45 G N 2.472 111.301 108.800 0.048 0.000 2.176 45 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.253 45 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.253 45 G C -0.188 174.748 174.900 0.061 0.000 0.979 45 G CA 0.385 45.515 45.100 0.050 0.000 0.641 45 G HN 0.635 nan 8.290 nan 0.000 0.530 46 K N 0.150 120.596 120.400 0.077 0.000 2.203 46 K HA 0.641 4.960 4.320 -0.001 0.000 0.251 46 K C 0.093 176.833 176.600 0.233 0.000 0.944 46 K CA -0.951 55.404 56.287 0.113 0.000 0.829 46 K CB 2.836 35.344 32.500 0.015 0.000 1.125 46 K HN 0.010 nan 8.250 nan 0.000 0.430 47 V N 2.291 122.282 119.914 0.128 0.000 2.470 47 V HA 0.226 4.345 4.120 -0.001 0.000 0.276 47 V C 0.687 176.678 176.094 -0.172 0.000 1.040 47 V CA -0.087 62.197 62.300 -0.026 0.000 1.008 47 V CB 0.691 32.497 31.823 -0.027 0.000 0.990 47 V HN 0.939 nan 8.190 nan 0.000 0.477 48 G N 3.423 111.750 108.800 -0.788 0.000 2.644 48 G HA2 0.707 4.667 3.960 -0.001 0.000 0.307 48 G HA3 0.707 4.667 3.960 -0.001 0.000 0.307 48 G C -0.752 173.483 174.900 -1.108 0.000 1.250 48 G CA -0.509 43.857 45.100 -1.225 0.000 0.996 48 G HN 0.570 nan 8.290 nan 0.000 0.489 49 T N -0.158 114.016 114.554 -0.634 0.000 2.861 49 T HA 0.683 5.033 4.350 -0.001 0.000 0.287 49 T C -0.325 174.251 174.700 -0.206 0.000 1.003 49 T CA -0.134 61.764 62.100 -0.337 0.000 0.977 49 T CB 1.693 70.446 68.868 -0.192 0.000 0.996 49 T HN 0.959 nan 8.240 nan 0.000 0.448 50 A N 2.397 125.024 122.820 -0.321 0.000 2.355 50 A HA 0.762 5.081 4.320 -0.001 0.000 0.317 50 A C -1.224 176.263 177.584 -0.161 0.000 1.094 50 A CA -0.597 51.224 52.037 -0.361 0.000 0.764 50 A CB 0.868 19.357 19.000 -0.852 0.000 1.230 50 A HN 0.950 nan 8.150 nan 0.000 0.448 51 H N 1.183 120.180 119.070 -0.123 0.000 2.924 51 H HA 0.647 5.202 4.556 -0.001 0.000 0.333 51 H C -1.576 173.753 175.328 0.002 0.000 0.979 51 H CA -0.307 55.717 56.048 -0.039 0.000 1.326 51 H CB 0.785 30.523 29.762 -0.041 0.000 1.600 51 H HN 0.505 nan 8.280 nan 0.000 0.520 52 I N 6.564 126.961 120.570 -0.289 0.000 2.441 52 I HA 0.391 4.560 4.170 -0.001 0.000 0.295 52 I C -0.402 175.572 176.117 -0.239 0.000 0.994 52 I CA -0.597 60.630 61.300 -0.123 0.000 1.144 52 I CB 1.524 39.535 38.000 0.019 0.000 1.314 52 I HN 0.568 nan 8.210 nan 0.000 0.445 53 I N 2.808 123.305 120.570 -0.123 0.000 2.894 53 I HA 0.688 4.857 4.170 -0.001 0.000 0.302 53 I C -1.776 174.205 176.117 -0.226 0.000 1.188 53 I CA -0.999 60.179 61.300 -0.203 0.000 1.014 53 I CB 2.490 40.430 38.000 -0.100 0.000 1.242 53 I HN 0.625 nan 8.210 nan 0.000 0.430 54 Y N 3.810 123.752 120.300 -0.596 0.000 2.565 54 Y HA 0.556 5.105 4.550 -0.001 0.000 0.330 54 Y C -2.022 173.624 175.900 -0.423 0.000 1.150 54 Y CA -0.610 57.154 58.100 -0.560 0.000 1.055 54 Y CB 1.970 39.877 38.460 -0.921 0.000 1.337 54 Y HN 0.955 nan 8.280 nan 0.000 0.457 55 N N 0.416 118.478 118.700 -1.063 0.000 2.308 55 N HA 0.293 5.033 4.740 -0.001 0.000 0.283 55 N C -0.550 174.484 175.510 -0.792 0.000 1.105 55 N CA -0.243 52.416 53.050 -0.652 0.000 0.840 55 N CB 1.824 40.102 38.487 -0.348 0.000 1.633 55 N HN 0.474 nan 8.380 nan 0.000 0.476 56 S N 0.140 115.629 115.700 -0.352 0.000 2.507 56 S HA -0.093 4.376 4.470 -0.001 0.000 0.235 56 S C 1.284 175.790 174.600 -0.156 0.000 0.988 56 S CA 0.777 58.875 58.200 -0.171 0.000 0.944 56 S CB -0.466 62.744 63.200 0.017 0.000 0.762 56 S HN 0.384 nan 8.310 nan 0.000 0.526 57 V N 2.426 122.235 119.914 -0.175 0.000 2.283 57 V HA -0.094 4.026 4.120 -0.001 0.000 0.243 57 V C 2.234 178.245 176.094 -0.137 0.000 1.039 57 V CA 1.980 64.205 62.300 -0.126 0.000 1.016 57 V CB -0.592 31.165 31.823 -0.112 0.000 0.650 57 V HN 0.439 nan 8.190 nan 0.000 0.449 58 D N -0.592 119.695 120.400 -0.188 0.000 2.305 58 D HA 0.022 4.661 4.640 -0.001 0.000 0.206 58 D C 0.901 177.099 176.300 -0.171 0.000 0.974 58 D CA 0.203 54.105 54.000 -0.163 0.000 0.871 58 D CB -0.095 40.605 40.800 -0.166 0.000 0.947 58 D HN 0.398 nan 8.370 nan 0.000 0.516 59 K N 0.248 120.490 120.400 -0.262 0.000 3.148 59 K HA -0.234 4.085 4.320 -0.001 0.000 0.267 59 K C 0.036 176.612 176.600 -0.041 0.000 0.996 59 K CA 0.297 56.500 56.287 -0.139 0.000 0.737 59 K CB -1.090 31.396 32.500 -0.023 0.000 1.308 59 K HN 0.088 nan 8.250 nan 0.000 0.470 60 R N 1.241 121.651 120.500 -0.150 0.000 2.483 60 R HA 0.348 4.687 4.340 -0.001 0.000 0.303 60 R C -1.375 174.986 176.300 0.100 0.000 0.987 60 R CA -0.871 55.223 56.100 -0.010 0.000 0.881 60 R CB 0.932 31.192 30.300 -0.067 0.000 1.177 60 R HN 0.149 nan 8.270 nan 0.000 0.451 61 L N 3.163 124.551 121.223 0.275 0.000 2.264 61 L HA 0.535 4.875 4.340 -0.001 0.000 0.289 61 L C -1.151 175.836 176.870 0.195 0.000 1.044 61 L CA 0.454 55.478 54.840 0.306 0.000 0.807 61 L CB 1.623 43.894 42.059 0.353 0.000 1.192 61 L HN 0.575 nan 8.230 nan 0.000 0.425 62 S N 3.407 119.185 115.700 0.131 0.000 2.599 62 S HA 0.991 5.460 4.470 -0.001 0.000 0.294 62 S C -0.912 173.750 174.600 0.103 0.000 1.094 62 S CA -0.393 57.872 58.200 0.108 0.000 0.931 62 S CB 1.877 65.118 63.200 0.069 0.000 1.093 62 S HN 0.954 nan 8.310 nan 0.000 0.488 63 A N 1.120 123.997 122.820 0.095 0.000 2.520 63 A HA 0.793 5.113 4.320 -0.001 0.000 0.298 63 A C -1.571 176.044 177.584 0.052 0.000 1.051 63 A CA -0.635 51.449 52.037 0.077 0.000 0.690 63 A CB 1.267 20.317 19.000 0.083 0.000 1.281 63 A HN 0.632 nan 8.150 nan 0.000 0.402 64 V N 1.420 121.360 119.914 0.044 0.000 2.638 64 V HA 0.666 4.785 4.120 -0.001 0.000 0.306 64 V C -0.671 175.401 176.094 -0.037 0.000 1.052 64 V CA -0.615 61.696 62.300 0.018 0.000 0.885 64 V CB 1.716 33.563 31.823 0.040 0.000 0.999 64 V HN 0.776 nan 8.190 nan 0.000 0.424 65 V N 3.505 123.372 119.914 -0.078 0.000 2.588 65 V HA 0.886 5.005 4.120 -0.001 0.000 0.304 65 V C -0.173 175.899 176.094 -0.038 0.000 1.042 65 V CA -0.232 61.984 62.300 -0.141 0.000 0.877 65 V CB 2.023 33.610 31.823 -0.392 0.000 0.996 65 V HN 1.107 nan 8.190 nan 0.000 0.425 66 S N 3.594 119.245 115.700 -0.081 0.000 2.596 66 S HA 0.840 5.310 4.470 -0.001 0.000 0.270 66 S C -1.674 172.828 174.600 -0.165 0.000 1.155 66 S CA -0.826 57.370 58.200 -0.007 0.000 0.827 66 S CB 1.781 64.996 63.200 0.025 0.000 1.130 66 S HN 0.413 nan 8.310 nan 0.000 0.467 67 Y N -0.142 120.208 120.300 0.082 0.000 2.570 67 Y HA 0.626 5.175 4.550 -0.001 0.000 0.345 67 Y C -2.617 173.294 175.900 0.018 0.000 1.014 67 Y CA -2.291 55.831 58.100 0.037 0.000 1.063 67 Y CB 1.293 39.792 38.460 0.065 0.000 1.272 67 Y HN 0.468 nan 8.280 nan 0.000 0.477 68 P HA 0.049 nan 4.420 nan 0.000 0.263 68 P C -1.059 176.291 177.300 0.084 0.000 1.195 68 P CA 0.413 63.566 63.100 0.089 0.000 0.762 68 P CB -0.014 31.726 31.700 0.067 0.000 0.799 69 N N 0.912 119.648 118.700 0.060 0.000 2.641 69 N HA -0.012 4.728 4.740 -0.001 0.000 0.267 69 N C -0.558 174.987 175.510 0.058 0.000 1.087 69 N CA 0.572 53.650 53.050 0.047 0.000 0.731 69 N CB -1.327 37.178 38.487 0.030 0.000 0.886 69 N HN 0.602 nan 8.380 nan 0.000 0.547 70 A N 0.045 122.913 122.820 0.080 0.000 2.599 70 A HA 0.485 4.805 4.320 -0.001 0.000 0.294 70 A C -1.376 176.273 177.584 0.108 0.000 1.055 70 A CA -0.898 51.195 52.037 0.095 0.000 0.683 70 A CB 1.227 20.308 19.000 0.136 0.000 1.278 70 A HN 0.152 nan 8.150 nan 0.000 0.412 71 D N 1.843 122.302 120.400 0.099 0.000 2.399 71 D HA 0.406 5.045 4.640 -0.001 0.000 0.241 71 D C 0.773 177.159 176.300 0.143 0.000 1.133 71 D CA 0.856 54.914 54.000 0.097 0.000 0.890 71 D CB 1.198 42.044 40.800 0.076 0.000 1.201 71 D HN 0.657 nan 8.370 nan 0.000 0.432 72 S N -0.190 115.579 115.700 0.114 0.000 2.687 72 S HA 0.718 5.188 4.470 -0.001 0.000 0.283 72 S C -0.312 174.366 174.600 0.130 0.000 1.170 72 S CA -1.028 57.248 58.200 0.126 0.000 1.008 72 S CB 1.882 65.123 63.200 0.069 0.000 1.026 72 S HN 0.498 nan 8.310 nan 0.000 0.541 73 A N 1.203 124.105 122.820 0.137 0.000 2.317 73 A HA 0.734 5.053 4.320 -0.001 0.000 0.327 73 A C -0.104 177.519 177.584 0.066 0.000 1.178 73 A CA -0.661 51.453 52.037 0.129 0.000 0.817 73 A CB 0.788 19.900 19.000 0.187 0.000 1.189 73 A HN 0.776 nan 8.150 nan 0.000 0.489 74 T N 1.152 115.749 114.554 0.071 0.000 2.876 74 T HA 0.603 4.952 4.350 -0.001 0.000 0.289 74 T C -1.238 173.508 174.700 0.076 0.000 1.014 74 T CA -0.415 61.722 62.100 0.061 0.000 0.986 74 T CB 1.524 70.425 68.868 0.056 0.000 1.021 74 T HN 0.966 nan 8.240 nan 0.000 0.458 75 V N 2.314 122.276 119.914 0.080 0.000 2.851 75 V HA 0.792 4.912 4.120 -0.001 0.000 0.307 75 V C -1.247 174.917 176.094 0.115 0.000 1.129 75 V CA -0.264 62.097 62.300 0.101 0.000 0.932 75 V CB 2.394 34.282 31.823 0.107 0.000 1.024 75 V HN 0.976 nan 8.190 nan 0.000 0.426 76 S N 4.782 120.564 115.700 0.136 0.000 2.595 76 S HA 0.865 5.334 4.470 -0.001 0.000 0.281 76 S C -1.873 172.874 174.600 0.246 0.000 1.117 76 S CA -0.534 57.758 58.200 0.155 0.000 0.873 76 S CB 2.040 65.300 63.200 0.099 0.000 1.108 76 S HN 0.909 nan 8.310 nan 0.000 0.477 77 Y N 0.870 121.216 120.300 0.077 0.000 2.424 77 Y HA 0.255 4.805 4.550 -0.001 0.000 0.323 77 Y C -1.895 174.055 175.900 0.084 0.000 1.174 77 Y CA -0.750 57.396 58.100 0.076 0.000 1.060 77 Y CB 1.182 39.693 38.460 0.085 0.000 1.314 77 Y HN 0.629 nan 8.280 nan 0.000 0.439 78 D N 5.122 125.194 120.400 -0.547 0.000 2.317 78 D HA 0.383 5.022 4.640 -0.001 0.000 0.252 78 D C -1.067 174.963 176.300 -0.450 0.000 1.174 78 D CA 0.425 54.199 54.000 -0.377 0.000 0.866 78 D CB 2.011 42.629 40.800 -0.304 0.000 1.127 78 D HN 0.334 nan 8.370 nan 0.000 0.467 79 V N 2.680 122.552 119.914 -0.070 0.000 2.752 79 V HA 0.098 4.217 4.120 -0.001 0.000 0.302 79 V C -1.578 174.593 176.094 0.130 0.000 1.133 79 V CA -0.839 61.493 62.300 0.053 0.000 0.919 79 V CB 2.421 34.381 31.823 0.228 0.000 1.026 79 V HN 0.330 nan 8.190 nan 0.000 0.429 80 D N 5.462 125.898 120.400 0.060 0.000 2.411 80 D HA 0.308 4.948 4.640 -0.001 0.000 0.225 80 D C 1.215 177.510 176.300 -0.009 0.000 1.156 80 D CA -0.116 53.913 54.000 0.049 0.000 0.874 80 D CB 1.129 41.916 40.800 -0.021 0.000 1.034 80 D HN 0.583 nan 8.370 nan 0.000 0.502 81 L N 2.378 123.599 121.223 -0.003 0.000 2.349 81 L HA -0.141 4.199 4.340 -0.001 0.000 0.220 81 L C 1.228 177.929 176.870 -0.282 0.000 1.130 81 L CA 0.652 55.434 54.840 -0.097 0.000 0.791 81 L CB -0.133 41.838 42.059 -0.147 0.000 0.918 81 L HN 0.326 nan 8.230 nan 0.000 0.444 82 D N 0.070 120.179 120.400 -0.485 0.000 2.218 82 D HA -0.142 4.497 4.640 -0.001 0.000 0.204 82 D C 1.558 177.446 176.300 -0.687 0.000 0.976 82 D CA 0.995 54.331 54.000 -1.108 0.000 0.853 82 D CB -0.216 40.069 40.800 -0.857 0.000 0.939 82 D HN 0.366 nan 8.370 nan 0.000 0.481 83 N N -0.236 118.278 118.700 -0.310 0.000 2.280 83 N HA 0.026 4.765 4.740 -0.001 0.000 0.192 83 N C 1.342 176.825 175.510 -0.044 0.000 1.109 83 N CA 0.097 53.060 53.050 -0.144 0.000 0.855 83 N CB 1.345 39.779 38.487 -0.087 0.000 0.974 83 N HN 0.118 nan 8.380 nan 0.000 0.482 84 V N 0.045 119.942 119.914 -0.029 0.000 3.013 84 V HA 0.250 4.369 4.120 -0.001 0.000 0.238 84 V C 0.777 176.933 176.094 0.102 0.000 1.161 84 V CA 0.485 62.812 62.300 0.046 0.000 1.170 84 V CB 0.494 32.353 31.823 0.059 0.000 0.917 84 V HN 0.003 nan 8.190 nan 0.000 0.478 85 L N 2.119 123.432 121.223 0.149 0.000 2.334 85 L HA 0.488 4.827 4.340 -0.001 0.000 0.272 85 L C -2.337 174.811 176.870 0.463 0.000 1.020 85 L CA -1.856 53.138 54.840 0.258 0.000 0.812 85 L CB 1.465 43.678 42.059 0.257 0.000 1.264 85 L HN 0.065 nan 8.230 nan 0.000 0.439 86 P HA 0.027 nan 4.420 nan 0.000 0.273 86 P C 0.176 177.613 177.300 0.228 0.000 1.250 86 P CA -0.289 63.014 63.100 0.338 0.000 0.793 86 P CB 0.934 32.752 31.700 0.198 0.000 1.011 87 E N 0.203 120.314 120.200 -0.148 0.000 2.097 87 E HA -0.165 4.184 4.350 -0.001 0.000 0.196 87 E C -0.266 176.039 176.600 -0.492 0.000 1.000 87 E CA 1.260 57.141 56.400 -0.865 0.000 0.804 87 E CB -0.024 29.239 29.700 -0.728 0.000 0.740 87 E HN 0.415 nan 8.360 nan 0.000 0.454 88 W N 0.112 121.310 121.300 -0.170 0.000 2.520 88 W HA 0.404 5.064 4.660 -0.001 0.000 0.323 88 W C -0.407 176.094 176.519 -0.031 0.000 1.062 88 W CA -0.817 56.469 57.345 -0.099 0.000 1.215 88 W CB 1.468 30.838 29.460 -0.151 0.000 1.340 88 W HN -0.168 nan 8.180 nan 0.000 0.516 89 V N 0.083 120.130 119.914 0.222 0.000 3.103 89 V HA 0.688 4.807 4.120 -0.001 0.000 0.311 89 V C -0.905 175.247 176.094 0.097 0.000 1.322 89 V CA -1.785 60.590 62.300 0.125 0.000 1.063 89 V CB 2.158 34.019 31.823 0.064 0.000 1.090 89 V HN 0.537 nan 8.190 nan 0.000 0.462 90 R N -0.072 120.436 120.500 0.013 0.000 2.750 90 R HA 0.831 5.171 4.340 -0.001 0.000 0.281 90 R C -1.272 174.919 176.300 -0.181 0.000 0.972 90 R CA -0.520 55.561 56.100 -0.032 0.000 0.912 90 R CB 2.354 32.636 30.300 -0.029 0.000 1.187 90 R HN 1.018 nan 8.270 nan 0.000 0.464 91 V N -0.890 118.886 119.914 -0.230 0.000 2.769 91 V HA 1.027 5.146 4.120 -0.001 0.000 0.312 91 V C 0.033 175.911 176.094 -0.361 0.000 1.058 91 V CA -0.400 61.640 62.300 -0.433 0.000 0.952 91 V CB 1.669 33.218 31.823 -0.457 0.000 1.019 91 V HN 0.922 nan 8.190 nan 0.000 0.445 92 G N 1.853 110.116 108.800 -0.895 0.000 2.548 92 G HA2 0.618 4.578 3.960 -0.001 0.000 0.301 92 G HA3 0.618 4.578 3.960 -0.001 0.000 0.301 92 G C -2.010 172.318 174.900 -0.954 0.000 1.349 92 G CA -0.992 43.647 45.100 -0.768 0.000 0.792 92 G HN 0.864 nan 8.290 nan 0.000 0.481 93 L N 0.366 121.224 121.223 -0.608 0.000 2.362 93 L HA 0.792 5.131 4.340 -0.001 0.000 0.271 93 L C 0.023 176.873 176.870 -0.034 0.000 1.002 93 L CA -0.828 53.753 54.840 -0.431 0.000 0.818 93 L CB 2.265 43.863 42.059 -0.768 0.000 1.298 93 L HN 0.563 nan 8.230 nan 0.000 0.420 94 S N 1.217 116.913 115.700 -0.006 0.000 2.570 94 S HA 0.958 5.427 4.470 -0.001 0.000 0.286 94 S C -1.340 173.205 174.600 -0.092 0.000 1.099 94 S CA -0.242 57.922 58.200 -0.059 0.000 0.913 94 S CB 1.987 65.068 63.200 -0.199 0.000 1.085 94 S HN 0.780 nan 8.310 nan 0.000 0.480 95 A N 1.697 124.465 122.820 -0.087 0.000 2.612 95 A HA 0.878 5.198 4.320 -0.001 0.000 0.293 95 A C -0.830 176.726 177.584 -0.047 0.000 1.075 95 A CA -0.356 51.649 52.037 -0.053 0.000 0.680 95 A CB 1.263 20.241 19.000 -0.036 0.000 1.279 95 A HN 1.640 nan 8.150 nan 0.000 0.411 96 S N -0.539 115.149 115.700 -0.020 0.000 2.588 96 S HA 0.920 5.389 4.470 -0.001 0.000 0.269 96 S C -0.483 174.119 174.600 0.004 0.000 1.157 96 S CA 0.091 58.280 58.200 -0.018 0.000 0.824 96 S CB 1.436 64.621 63.200 -0.025 0.000 1.126 96 S HN 2.211 nan 8.310 nan 0.000 0.464 97 T N -2.016 112.534 114.554 -0.007 0.000 2.865 97 T HA 0.927 5.277 4.350 -0.001 0.000 0.294 97 T C 0.395 175.076 174.700 -0.032 0.000 1.119 97 T CA -0.233 61.863 62.100 -0.006 0.000 1.007 97 T CB 1.251 70.118 68.868 -0.002 0.000 1.225 97 T HN 1.360 nan 8.240 nan 0.000 0.515 98 G N -0.302 108.464 108.800 -0.058 0.000 3.190 98 G HA2 0.438 4.398 3.960 -0.001 0.000 0.191 98 G HA3 0.438 4.398 3.960 -0.001 0.000 0.191 98 G C 0.397 175.208 174.900 -0.149 0.000 1.523 98 G CA 0.010 45.055 45.100 -0.092 0.000 0.842 98 G HN 0.744 nan 8.290 nan 0.000 0.782 99 L N -0.399 120.677 121.223 -0.245 0.000 2.131 99 L HA 0.414 4.754 4.340 -0.001 0.000 0.206 99 L C 0.224 176.758 176.870 -0.560 0.000 1.087 99 L CA 0.726 55.308 54.840 -0.430 0.000 0.767 99 L CB -0.501 41.202 42.059 -0.593 0.000 0.917 99 L HN 0.292 nan 8.230 nan 0.000 0.441 100 Y N 1.185 121.389 120.300 -0.160 0.000 2.387 100 Y HA 0.487 5.036 4.550 -0.001 0.000 0.330 100 Y C 0.427 176.277 175.900 -0.083 0.000 1.133 100 Y CA -1.078 56.950 58.100 -0.119 0.000 1.152 100 Y CB 0.843 39.192 38.460 -0.184 0.000 1.215 100 Y HN 0.005 nan 8.280 nan 0.000 0.466 101 K N 1.343 121.810 120.400 0.111 0.000 2.279 101 K HA 0.782 5.102 4.320 -0.001 0.000 0.238 101 K C -1.211 175.442 176.600 0.090 0.000 1.084 101 K CA -0.889 55.439 56.287 0.069 0.000 0.885 101 K CB 2.704 35.225 32.500 0.034 0.000 1.319 101 K HN 0.864 nan 8.250 nan 0.000 0.494 102 E N -0.971 119.274 120.200 0.075 0.000 2.398 102 E HA 0.152 4.502 4.350 -0.001 0.000 0.280 102 E C -1.425 175.223 176.600 0.079 0.000 1.122 102 E CA -0.903 55.549 56.400 0.086 0.000 0.873 102 E CB 0.681 30.446 29.700 0.109 0.000 1.294 102 E HN 0.665 nan 8.360 nan 0.000 0.435 103 T N -0.409 114.199 114.554 0.091 0.000 2.882 103 T HA 0.475 4.825 4.350 -0.001 0.000 0.287 103 T C -0.224 174.544 174.700 0.114 0.000 0.992 103 T CA -0.737 61.415 62.100 0.086 0.000 1.076 103 T CB 0.392 69.313 68.868 0.088 0.000 0.961 103 T HN 0.494 nan 8.240 nan 0.000 0.490 104 N N 1.352 120.108 118.700 0.093 0.000 2.886 104 N HA 0.273 5.013 4.740 -0.001 0.000 0.285 104 N C -0.996 174.573 175.510 0.098 0.000 1.706 104 N CA -0.557 52.556 53.050 0.106 0.000 0.904 104 N CB 0.948 39.468 38.487 0.055 0.000 1.224 104 N HN 0.607 nan 8.380 nan 0.000 0.488 105 T N 1.246 115.888 114.554 0.145 0.000 2.780 105 T HA 0.309 4.658 4.350 -0.001 0.000 0.294 105 T C 0.208 175.025 174.700 0.194 0.000 0.949 105 T CA -0.197 61.981 62.100 0.130 0.000 1.074 105 T CB 1.054 70.001 68.868 0.132 0.000 0.910 105 T HN 0.109 nan 8.240 nan 0.000 0.501 106 I N 4.560 125.209 120.570 0.132 0.000 2.330 106 I HA 0.217 4.387 4.170 -0.001 0.000 0.289 106 I C 0.439 176.739 176.117 0.305 0.000 1.001 106 I CA -0.653 60.780 61.300 0.223 0.000 1.193 106 I CB 1.323 39.365 38.000 0.071 0.000 1.345 106 I HN 0.542 nan 8.210 nan 0.000 0.461 107 L N 4.635 126.076 121.223 0.362 0.000 2.416 107 L HA 0.100 4.440 4.340 -0.001 0.000 0.216 107 L C 0.832 177.983 176.870 0.467 0.000 1.098 107 L CA 0.688 55.749 54.840 0.369 0.000 0.840 107 L CB -0.272 41.922 42.059 0.226 0.000 0.981 107 L HN 0.790 nan 8.230 nan 0.000 0.462 108 S N -3.038 112.986 115.700 0.541 0.000 2.567 108 S HA 0.547 5.016 4.470 -0.001 0.000 0.270 108 S C -2.050 172.981 174.600 0.718 0.000 1.152 108 S CA -0.833 57.672 58.200 0.508 0.000 0.835 108 S CB 1.575 64.955 63.200 0.300 0.000 1.115 108 S HN 0.084 nan 8.310 nan 0.000 0.459 109 W N 2.081 123.664 121.300 0.473 0.000 3.624 109 W HA 0.683 5.343 4.660 -0.001 0.000 0.312 109 W C -1.498 175.229 176.519 0.347 0.000 1.203 109 W CA -0.047 57.601 57.345 0.504 0.000 1.225 109 W CB 1.422 31.287 29.460 0.674 0.000 1.321 109 W HN 1.424 nan 8.180 nan 0.000 0.506 110 S N 4.586 120.396 115.700 0.184 0.000 2.569 110 S HA 0.892 5.362 4.470 -0.001 0.000 0.280 110 S C -1.733 172.568 174.600 -0.498 0.000 1.111 110 S CA -0.642 57.352 58.200 -0.343 0.000 0.887 110 S CB 2.678 65.797 63.200 -0.135 0.000 1.095 110 S HN 0.768 nan 8.310 nan 0.000 0.476 111 F N 0.611 119.841 119.950 -1.201 0.000 2.608 111 F HA 0.693 5.220 4.527 -0.001 0.000 0.309 111 F C -1.379 174.039 175.800 -0.637 0.000 1.103 111 F CA 0.009 57.450 58.000 -0.932 0.000 0.954 111 F CB 2.175 40.363 39.000 -1.354 0.000 1.267 111 F HN 0.773 nan 8.300 nan 0.000 0.444 112 T N 3.438 117.387 114.554 -1.009 0.000 2.991 112 T HA 0.508 4.858 4.350 -0.001 0.000 0.303 112 T C -1.424 172.826 174.700 -0.750 0.000 1.015 112 T CA -0.763 60.995 62.100 -0.570 0.000 1.007 112 T CB 1.515 70.254 68.868 -0.215 0.000 1.034 112 T HN 0.604 nan 8.240 nan 0.000 0.446 113 S N 2.802 118.244 115.700 -0.431 0.000 2.532 113 S HA 0.718 5.188 4.470 -0.001 0.000 0.299 113 S C -1.282 173.301 174.600 -0.029 0.000 1.105 113 S CA -0.774 57.326 58.200 -0.167 0.000 1.018 113 S CB 0.681 63.922 63.200 0.067 0.000 1.021 113 S HN 0.590 nan 8.310 nan 0.000 0.483 114 K N 3.364 123.768 120.400 0.006 0.000 2.427 114 K HA 0.574 4.894 4.320 -0.001 0.000 0.252 114 K C -1.530 175.079 176.600 0.015 0.000 0.931 114 K CA -0.626 55.664 56.287 0.005 0.000 0.793 114 K CB 2.000 34.491 32.500 -0.016 0.000 1.211 114 K HN 0.537 nan 8.250 nan 0.000 0.426 115 L N 2.836 124.056 121.223 -0.005 0.000 2.376 115 L HA 0.427 4.767 4.340 -0.001 0.000 0.275 115 L C -0.889 175.972 176.870 -0.014 0.000 0.987 115 L CA -0.674 54.148 54.840 -0.029 0.000 0.828 115 L CB 1.838 43.830 42.059 -0.112 0.000 1.249 115 L HN 0.484 nan 8.230 nan 0.000 0.409 116 K N 2.521 122.918 120.400 -0.005 0.000 2.307 116 K HA 0.536 4.855 4.320 -0.001 0.000 0.263 116 K C -0.679 175.925 176.600 0.006 0.000 0.973 116 K CA -0.296 55.994 56.287 0.006 0.000 0.846 116 K CB 1.593 34.095 32.500 0.003 0.000 1.100 116 K HN 0.535 nan 8.250 nan 0.000 0.438 117 S N 2.256 117.963 115.700 0.012 0.000 2.719 117 S HA 0.188 4.657 4.470 -0.001 0.000 0.285 117 S C -0.041 174.571 174.600 0.020 0.000 1.137 117 S CA -0.840 57.369 58.200 0.015 0.000 1.012 117 S CB 0.705 63.916 63.200 0.018 0.000 1.134 117 S HN 0.675 nan 8.310 nan 0.000 0.544 118 N N 1.135 119.849 118.700 0.022 0.000 3.127 118 N HA 0.215 4.954 4.740 -0.001 0.000 0.317 118 N C -1.040 174.484 175.510 0.023 0.000 1.242 118 N CA 0.075 53.137 53.050 0.021 0.000 1.203 118 N CB 0.020 38.521 38.487 0.022 0.000 1.462 118 N HN 0.196 nan 8.380 nan 0.000 0.546 119 S N -1.070 114.646 115.700 0.026 0.000 2.567 119 S HA 0.224 4.694 4.470 -0.001 0.000 0.270 119 S C -0.612 174.012 174.600 0.040 0.000 1.152 119 S CA -1.113 57.105 58.200 0.031 0.000 0.835 119 S CB 1.154 64.374 63.200 0.033 0.000 1.115 119 S HN 0.388 nan 8.310 nan 0.000 0.459 120 T N 1.577 116.158 114.554 0.044 0.000 2.793 120 T HA 0.206 4.555 4.350 -0.001 0.000 0.289 120 T C 0.635 175.413 174.700 0.130 0.000 0.956 120 T CA 0.433 62.571 62.100 0.063 0.000 1.177 120 T CB -0.204 68.696 68.868 0.053 0.000 0.897 120 T HN 0.846 nan 8.240 nan 0.000 0.533 121 H N 0.803 119.871 119.070 -0.004 0.000 3.284 121 H HA -0.180 4.375 4.556 -0.001 0.000 0.257 121 H C 0.065 175.391 175.328 -0.003 0.000 1.091 121 H CA 1.437 57.481 56.048 -0.006 0.000 1.190 121 H CB -1.324 28.434 29.762 -0.006 0.000 1.268 121 H HN 0.899 nan 8.280 nan 0.000 0.322 122 E N 1.592 121.877 120.200 0.142 0.000 1.791 122 E HA 0.123 4.472 4.350 -0.001 0.000 0.263 122 E C -0.109 176.536 176.600 0.074 0.000 1.213 122 E CA 0.244 56.689 56.400 0.076 0.000 0.991 122 E CB 0.250 29.980 29.700 0.049 0.000 1.068 122 E HN 0.257 nan 8.360 nan 0.000 0.417 123 T N 2.533 117.140 114.554 0.088 0.000 2.829 123 T HA 0.325 4.674 4.350 -0.001 0.000 0.280 123 T C -0.217 174.509 174.700 0.043 0.000 0.999 123 T CA -0.878 61.264 62.100 0.069 0.000 0.983 123 T CB 1.059 69.991 68.868 0.108 0.000 0.968 123 T HN 0.162 nan 8.240 nan 0.000 0.446 124 N N 1.393 120.111 118.700 0.030 0.000 2.399 124 N HA 0.789 5.528 4.740 -0.001 0.000 0.295 124 N C -0.909 174.623 175.510 0.037 0.000 1.048 124 N CA -0.440 52.633 53.050 0.038 0.000 0.886 124 N CB 1.703 40.214 38.487 0.041 0.000 1.185 124 N HN 0.868 nan 8.380 nan 0.000 0.487 125 A N 1.067 123.919 122.820 0.053 0.000 2.587 125 A HA 0.788 5.108 4.320 -0.001 0.000 0.293 125 A C -1.866 175.772 177.584 0.089 0.000 1.087 125 A CA -0.496 51.572 52.037 0.052 0.000 0.692 125 A CB 1.228 20.243 19.000 0.024 0.000 1.291 125 A HN 0.534 nan 8.150 nan 0.000 0.407 126 L N 0.918 122.201 121.223 0.100 0.000 2.455 126 L HA 0.847 5.186 4.340 -0.001 0.000 0.264 126 L C -1.155 175.783 176.870 0.113 0.000 0.968 126 L CA -0.032 54.900 54.840 0.153 0.000 0.827 126 L CB 2.145 44.353 42.059 0.248 0.000 1.317 126 L HN 1.033 nan 8.230 nan 0.000 0.407 127 H N 3.914 122.967 119.070 -0.029 0.000 3.029 127 H HA 0.693 5.249 4.556 -0.001 0.000 0.358 127 H C -1.946 173.285 175.328 -0.160 0.000 1.129 127 H CA -0.593 55.349 56.048 -0.177 0.000 1.230 127 H CB 1.371 31.029 29.762 -0.173 0.000 1.827 127 H HN 0.539 nan 8.280 nan 0.000 0.530 128 F N 3.229 122.528 119.950 -1.084 0.000 2.601 128 F HA 0.646 5.173 4.527 -0.001 0.000 0.309 128 F C -1.699 173.380 175.800 -1.201 0.000 1.089 128 F CA -1.315 56.025 58.000 -1.100 0.000 0.940 128 F CB 1.857 40.126 39.000 -1.219 0.000 1.273 128 F HN 0.609 nan 8.300 nan 0.000 0.450 129 M N 3.977 123.111 119.600 -0.776 0.000 2.238 129 M HA 0.608 5.088 4.480 -0.001 0.000 0.278 129 M C -2.551 173.436 176.300 -0.522 0.000 1.040 129 M CA -0.289 54.687 55.300 -0.541 0.000 0.969 129 M CB 1.576 34.013 32.600 -0.271 0.000 1.694 129 M HN 0.651 nan 8.290 nan 0.000 0.472 130 F N 3.968 123.892 119.950 -0.044 0.000 2.427 130 F HA 0.464 4.991 4.527 -0.001 0.000 0.348 130 F C 0.745 176.410 175.800 -0.226 0.000 1.125 130 F CA -0.591 57.277 58.000 -0.219 0.000 0.989 130 F CB 1.155 39.895 39.000 -0.433 0.000 1.165 130 F HN 0.621 nan 8.300 nan 0.000 0.442 131 N N 1.803 120.481 118.700 -0.038 0.000 2.197 131 N HA 0.023 4.762 4.740 -0.001 0.000 0.201 131 N C -0.505 174.987 175.510 -0.031 0.000 1.148 131 N CA 0.256 53.307 53.050 0.002 0.000 0.883 131 N CB 0.869 39.370 38.487 0.024 0.000 1.012 131 N HN 0.704 nan 8.380 nan 0.000 0.507 132 Q N -0.176 119.535 119.800 -0.147 0.000 2.327 132 Q HA 0.318 4.657 4.340 -0.001 0.000 0.265 132 Q C -1.946 173.928 176.000 -0.209 0.000 0.993 132 Q CA -0.457 55.301 55.803 -0.076 0.000 0.885 132 Q CB 0.987 29.736 28.738 0.018 0.000 1.379 132 Q HN -0.144 nan 8.270 nan 0.000 0.408 133 F N 1.615 121.642 119.950 0.127 0.000 2.443 133 F HA 0.603 5.130 4.527 -0.001 0.000 0.335 133 F C 0.620 176.456 175.800 0.060 0.000 1.104 133 F CA -0.358 57.685 58.000 0.073 0.000 1.013 133 F CB 2.080 41.095 39.000 0.024 0.000 1.136 133 F HN 0.615 nan 8.300 nan 0.000 0.470 134 S N 2.010 117.834 115.700 0.207 0.000 2.730 134 S HA 0.353 4.823 4.470 -0.001 0.000 0.284 134 S C 0.976 175.647 174.600 0.117 0.000 1.153 134 S CA -0.827 57.455 58.200 0.136 0.000 0.995 134 S CB 1.626 64.886 63.200 0.101 0.000 1.058 134 S HN 0.736 nan 8.310 nan 0.000 0.552 135 K N -0.301 120.148 120.400 0.082 0.000 2.148 135 K HA -0.078 4.241 4.320 -0.001 0.000 0.204 135 K C -0.279 176.350 176.600 0.047 0.000 1.050 135 K CA 1.369 57.691 56.287 0.058 0.000 0.942 135 K CB -0.262 32.265 32.500 0.045 0.000 0.724 135 K HN 0.728 nan 8.250 nan 0.000 0.446 136 D N 0.873 121.304 120.400 0.052 0.000 2.483 136 D HA 0.034 4.673 4.640 -0.001 0.000 0.281 136 D C -1.160 175.174 176.300 0.056 0.000 1.174 136 D CA -0.292 53.734 54.000 0.043 0.000 0.938 136 D CB 0.676 41.496 40.800 0.034 0.000 1.002 136 D HN -0.159 nan 8.370 nan 0.000 0.501 137 Q N 2.306 122.143 119.800 0.063 0.000 2.844 137 Q HA 0.161 4.501 4.340 -0.001 0.000 0.235 137 Q C 0.801 176.839 176.000 0.064 0.000 1.336 137 Q CA 0.047 55.897 55.803 0.078 0.000 1.026 137 Q CB 0.297 29.084 28.738 0.082 0.000 1.513 137 Q HN 0.262 nan 8.270 nan 0.000 0.577 138 K N 0.671 121.107 120.400 0.059 0.000 2.442 138 K HA -0.143 4.177 4.320 -0.001 0.000 0.199 138 K C 0.123 176.759 176.600 0.060 0.000 1.044 138 K CA 1.278 57.595 56.287 0.049 0.000 0.941 138 K CB 0.298 32.804 32.500 0.011 0.000 0.759 138 K HN 0.551 nan 8.250 nan 0.000 0.472 139 D N -0.122 120.319 120.400 0.069 0.000 2.388 139 D HA 0.049 4.689 4.640 -0.001 0.000 0.221 139 D C 0.055 176.360 176.300 0.007 0.000 1.133 139 D CA 0.030 54.041 54.000 0.019 0.000 0.831 139 D CB 0.038 40.879 40.800 0.069 0.000 0.962 139 D HN 0.021 nan 8.370 nan 0.000 0.502 140 L N 0.394 121.645 121.223 0.047 0.000 2.381 140 L HA 0.487 4.827 4.340 -0.001 0.000 0.268 140 L C -0.475 176.373 176.870 -0.037 0.000 0.997 140 L CA -1.038 53.800 54.840 -0.004 0.000 0.818 140 L CB 2.688 44.736 42.059 -0.019 0.000 1.310 140 L HN -0.164 nan 8.230 nan 0.000 0.416 141 I N 4.285 124.796 120.570 -0.098 0.000 2.330 141 I HA 0.298 4.468 4.170 -0.001 0.000 0.286 141 I C -0.413 175.654 176.117 -0.083 0.000 1.025 141 I CA -0.358 60.857 61.300 -0.142 0.000 1.197 141 I CB 1.113 38.972 38.000 -0.234 0.000 1.358 141 I HN 0.321 nan 8.210 nan 0.000 0.467 142 L N 7.124 128.306 121.223 -0.070 0.000 2.292 142 L HA 0.438 4.777 4.340 -0.001 0.000 0.284 142 L C -0.126 176.706 176.870 -0.063 0.000 1.065 142 L CA -0.366 54.436 54.840 -0.064 0.000 0.806 142 L CB 0.854 42.877 42.059 -0.061 0.000 1.175 142 L HN 0.563 nan 8.230 nan 0.000 0.431 143 Q N 1.377 121.141 119.800 -0.060 0.000 2.413 143 Q HA 0.643 4.982 4.340 -0.001 0.000 0.276 143 Q C 0.367 176.329 176.000 -0.062 0.000 1.099 143 Q CA -0.263 55.503 55.803 -0.061 0.000 0.814 143 Q CB 2.534 31.236 28.738 -0.060 0.000 1.379 143 Q HN 0.812 nan 8.270 nan 0.000 0.436 144 G N 1.760 110.524 108.800 -0.060 0.000 2.550 144 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.277 144 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.277 144 G C -0.185 174.684 174.900 -0.052 0.000 1.190 144 G CA 0.286 45.351 45.100 -0.058 0.000 0.971 144 G HN 0.740 nan 8.290 nan 0.000 0.559 145 D N 1.879 122.248 120.400 -0.051 0.000 2.328 145 D HA 0.436 5.075 4.640 -0.001 0.000 0.221 145 D C 1.389 177.659 176.300 -0.049 0.000 1.072 145 D CA 0.849 54.822 54.000 -0.044 0.000 0.850 145 D CB -0.112 40.665 40.800 -0.038 0.000 0.922 145 D HN 0.877 nan 8.370 nan 0.000 0.516 146 A N 1.207 123.990 122.820 -0.061 0.000 2.520 146 A HA 0.414 4.734 4.320 -0.001 0.000 0.245 146 A C 0.784 178.326 177.584 -0.071 0.000 1.072 146 A CA 0.163 52.155 52.037 -0.076 0.000 0.761 146 A CB 0.024 18.968 19.000 -0.093 0.000 1.004 146 A HN 0.166 nan 8.150 nan 0.000 0.499 147 T N -0.497 114.011 114.554 -0.076 0.000 2.883 147 T HA 0.794 5.144 4.350 -0.001 0.000 0.301 147 T C -0.238 174.415 174.700 -0.077 0.000 1.158 147 T CA -0.074 61.991 62.100 -0.059 0.000 1.007 147 T CB 1.560 70.408 68.868 -0.034 0.000 1.186 147 T HN 1.168 nan 8.240 nan 0.000 0.499 148 T N -2.395 112.130 114.554 -0.049 0.000 2.910 148 T HA 0.795 5.145 4.350 -0.001 0.000 0.287 148 T C 1.148 175.866 174.700 0.030 0.000 1.050 148 T CA -0.117 61.966 62.100 -0.029 0.000 1.011 148 T CB 1.152 70.022 68.868 0.002 0.000 1.195 148 T HN 2.084 nan 8.240 nan 0.000 0.540 149 G N 0.311 109.159 108.800 0.080 0.000 2.317 149 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.227 149 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.227 149 G C 0.432 175.376 174.900 0.073 0.000 1.042 149 G CA 0.024 45.172 45.100 0.081 0.000 0.623 149 G HN 1.135 nan 8.290 nan 0.000 0.509 150 T N 2.949 117.538 114.554 0.058 0.000 3.058 150 T HA 0.399 4.749 4.350 -0.001 0.000 0.249 150 T C 0.512 175.256 174.700 0.074 0.000 0.949 150 T CA 1.025 63.157 62.100 0.054 0.000 1.204 150 T CB -0.228 68.664 68.868 0.039 0.000 0.963 150 T HN 0.538 nan 8.240 nan 0.000 0.634 151 D N 1.872 122.316 120.400 0.074 0.000 2.981 151 D HA -0.180 4.460 4.640 -0.001 0.000 0.223 151 D C 1.185 177.551 176.300 0.110 0.000 1.151 151 D CA 1.281 55.330 54.000 0.081 0.000 0.827 151 D CB -1.474 39.372 40.800 0.076 0.000 1.101 151 D HN 1.010 nan 8.370 nan 0.000 0.426 152 G N -0.621 108.256 108.800 0.128 0.000 2.143 152 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.248 152 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.248 152 G C 0.212 175.284 174.900 0.287 0.000 0.991 152 G CA 0.509 45.715 45.100 0.178 0.000 0.689 152 G HN 0.457 nan 8.290 nan 0.000 0.522 153 N N -0.848 117.998 118.700 0.242 0.000 2.525 153 N HA 0.709 5.449 4.740 -0.001 0.000 0.288 153 N C -0.649 174.896 175.510 0.059 0.000 1.242 153 N CA -0.704 52.500 53.050 0.256 0.000 0.905 153 N CB 1.599 40.180 38.487 0.157 0.000 1.258 153 N HN 0.284 nan 8.380 nan 0.000 0.551 154 L N 1.156 122.271 121.223 -0.180 0.000 2.294 154 L HA 0.354 4.694 4.340 -0.001 0.000 0.283 154 L C -0.669 176.086 176.870 -0.193 0.000 1.015 154 L CA -0.294 54.291 54.840 -0.426 0.000 0.831 154 L CB 0.611 42.050 42.059 -1.033 0.000 1.217 154 L HN 0.286 nan 8.230 nan 0.000 0.420 155 E N 6.137 126.265 120.200 -0.121 0.000 2.014 155 E HA 0.164 4.513 4.350 -0.001 0.000 0.275 155 E C 0.919 177.472 176.600 -0.079 0.000 0.997 155 E CA -0.140 56.224 56.400 -0.060 0.000 0.804 155 E CB 1.434 31.119 29.700 -0.026 0.000 1.090 155 E HN 0.767 nan 8.360 nan 0.000 0.401 156 L N 1.539 122.716 121.223 -0.077 0.000 2.046 156 L HA -0.130 4.209 4.340 -0.001 0.000 0.208 156 L C 1.411 178.247 176.870 -0.057 0.000 1.077 156 L CA 1.327 56.117 54.840 -0.083 0.000 0.747 156 L CB -0.310 41.699 42.059 -0.083 0.000 0.896 156 L HN 0.396 nan 8.230 nan 0.000 0.432 157 T N -2.916 111.619 114.554 -0.032 0.000 2.912 157 T HA 0.367 4.717 4.350 -0.001 0.000 0.288 157 T C -0.049 174.642 174.700 -0.016 0.000 1.030 157 T CA -0.918 61.168 62.100 -0.024 0.000 1.020 157 T CB 2.032 70.892 68.868 -0.012 0.000 1.056 157 T HN -0.006 nan 8.240 nan 0.000 0.480 158 R N 0.923 121.412 120.500 -0.018 0.000 2.494 158 R HA 0.328 4.668 4.340 -0.001 0.000 0.291 158 R C -0.998 175.300 176.300 -0.002 0.000 0.953 158 R CA 0.279 56.371 56.100 -0.013 0.000 1.098 158 R CB -0.264 30.026 30.300 -0.016 0.000 0.911 158 R HN 0.563 nan 8.270 nan 0.000 0.407 159 V N 3.788 123.703 119.914 0.001 0.000 2.841 159 V HA 0.254 4.373 4.120 -0.001 0.000 0.310 159 V C -0.099 176.000 176.094 0.008 0.000 1.090 159 V CA -0.699 61.607 62.300 0.010 0.000 0.930 159 V CB 2.234 34.068 31.823 0.017 0.000 1.014 159 V HN 1.033 nan 8.190 nan 0.000 0.425 160 S N 2.055 117.761 115.700 0.010 0.000 2.661 160 S HA 0.204 4.673 4.470 -0.001 0.000 0.265 160 S C 1.516 176.124 174.600 0.012 0.000 1.225 160 S CA 0.211 58.416 58.200 0.008 0.000 0.986 160 S CB 1.160 64.365 63.200 0.008 0.000 1.008 160 S HN 1.132 nan 8.310 nan 0.000 0.565 161 S N 1.144 116.850 115.700 0.010 0.000 2.383 161 S HA -0.226 4.244 4.470 -0.001 0.000 0.229 161 S C 1.222 175.831 174.600 0.015 0.000 1.030 161 S CA 1.332 59.539 58.200 0.012 0.000 1.002 161 S CB -1.244 61.962 63.200 0.010 0.000 0.829 161 S HN 0.954 nan 8.310 nan 0.000 0.467 162 N N 0.926 119.635 118.700 0.015 0.000 2.322 162 N HA 0.343 5.083 4.740 -0.001 0.000 0.194 162 N C 1.098 176.620 175.510 0.020 0.000 1.126 162 N CA 0.491 53.551 53.050 0.017 0.000 0.845 162 N CB -0.235 38.261 38.487 0.014 0.000 0.976 162 N HN 0.561 nan 8.380 nan 0.000 0.475 163 G N -0.440 108.373 108.800 0.022 0.000 2.143 163 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.249 163 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.249 163 G C 0.041 174.958 174.900 0.028 0.000 0.981 163 G CA 0.394 45.510 45.100 0.027 0.000 0.665 163 G HN 0.865 nan 8.290 nan 0.000 0.528 164 S N 0.927 116.641 115.700 0.023 0.000 2.565 164 S HA 0.721 5.190 4.470 -0.001 0.000 0.274 164 S C -1.776 172.838 174.600 0.023 0.000 1.309 164 S CA -0.976 57.238 58.200 0.024 0.000 1.043 164 S CB 2.539 65.751 63.200 0.019 0.000 0.939 164 S HN 0.332 nan 8.310 nan 0.000 0.504 165 P HA 0.246 nan 4.420 nan 0.000 0.278 165 P C -1.000 176.309 177.300 0.014 0.000 1.238 165 P CA -0.430 62.685 63.100 0.026 0.000 0.794 165 P CB 0.679 32.403 31.700 0.039 0.000 0.955 166 Q N 0.781 120.584 119.800 0.005 0.000 2.226 166 Q HA 0.540 4.880 4.340 -0.001 0.000 0.256 166 Q C 0.604 176.596 176.000 -0.014 0.000 0.962 166 Q CA -0.514 55.285 55.803 -0.007 0.000 0.887 166 Q CB 1.800 30.530 28.738 -0.012 0.000 1.282 166 Q HN 0.562 nan 8.270 nan 0.000 0.449 167 G N -0.201 108.581 108.800 -0.031 0.000 2.502 167 G HA2 0.364 4.324 3.960 -0.001 0.000 0.305 167 G HA3 0.364 4.324 3.960 -0.001 0.000 0.305 167 G C -0.537 174.334 174.900 -0.049 0.000 1.190 167 G CA -0.496 44.575 45.100 -0.048 0.000 0.933 167 G HN 0.677 nan 8.290 nan 0.000 0.503 168 S N -1.559 114.107 115.700 -0.056 0.000 3.608 168 S HA -0.153 4.316 4.470 -0.001 0.000 0.382 168 S C 0.172 174.747 174.600 -0.040 0.000 0.945 168 S CA 0.816 58.986 58.200 -0.051 0.000 1.256 168 S CB -1.740 61.428 63.200 -0.054 0.000 0.913 168 S HN 1.215 nan 8.310 nan 0.000 0.518 169 S N 0.188 115.866 115.700 -0.035 0.000 2.548 169 S HA 0.824 5.294 4.470 -0.001 0.000 0.286 169 S C -0.430 174.148 174.600 -0.038 0.000 1.098 169 S CA -0.180 58.000 58.200 -0.034 0.000 0.930 169 S CB 1.620 64.804 63.200 -0.026 0.000 1.070 169 S HN 1.121 nan 8.310 nan 0.000 0.480 170 V N 0.975 120.861 119.914 -0.046 0.000 2.841 170 V HA 1.029 5.148 4.120 -0.001 0.000 0.310 170 V C 0.154 176.210 176.094 -0.065 0.000 1.090 170 V CA -0.499 61.765 62.300 -0.060 0.000 0.930 170 V CB 1.176 32.956 31.823 -0.072 0.000 1.014 170 V HN 1.156 nan 8.190 nan 0.000 0.425 171 G N 2.496 111.251 108.800 -0.074 0.000 2.732 171 G HA2 0.787 4.746 3.960 -0.001 0.000 0.296 171 G HA3 0.787 4.746 3.960 -0.001 0.000 0.296 171 G C -1.525 173.325 174.900 -0.083 0.000 1.448 171 G CA -0.975 44.080 45.100 -0.075 0.000 0.911 171 G HN 0.780 nan 8.290 nan 0.000 0.528 172 R N -0.651 119.806 120.500 -0.071 0.000 2.739 172 R HA 0.823 5.163 4.340 -0.001 0.000 0.271 172 R C -1.047 175.228 176.300 -0.042 0.000 1.010 172 R CA -0.812 55.269 56.100 -0.032 0.000 0.897 172 R CB 2.646 32.956 30.300 0.017 0.000 1.236 172 R HN 0.950 nan 8.270 nan 0.000 0.466 173 A N 2.100 124.894 122.820 -0.043 0.000 2.402 173 A HA 0.673 4.992 4.320 -0.001 0.000 0.291 173 A C -1.614 175.978 177.584 0.013 0.000 1.051 173 A CA -0.553 51.457 52.037 -0.046 0.000 0.716 173 A CB 0.827 19.759 19.000 -0.113 0.000 1.223 173 A HN 0.375 nan 8.150 nan 0.000 0.425 174 L N 1.774 123.027 121.223 0.050 0.000 2.354 174 L HA 0.615 4.954 4.340 -0.001 0.000 0.269 174 L C -0.271 176.671 176.870 0.118 0.000 1.005 174 L CA -0.449 54.434 54.840 0.071 0.000 0.819 174 L CB 1.414 43.457 42.059 -0.027 0.000 1.311 174 L HN 0.680 nan 8.230 nan 0.000 0.423 175 F N 0.923 120.869 119.950 -0.008 0.000 2.495 175 F HA 0.095 4.622 4.527 -0.001 0.000 0.365 175 F C 1.101 176.848 175.800 -0.090 0.000 1.090 175 F CA 0.017 57.904 58.000 -0.188 0.000 1.235 175 F CB 0.478 39.152 39.000 -0.542 0.000 1.119 175 F HN 0.479 nan 8.300 nan 0.000 0.562 176 Y N 4.722 124.493 120.300 -0.882 0.000 2.040 176 Y HA -0.117 4.432 4.550 -0.001 0.000 0.275 176 Y C 1.343 176.943 175.900 -0.501 0.000 1.171 176 Y CA 1.610 59.333 58.100 -0.628 0.000 1.123 176 Y CB -0.827 37.272 38.460 -0.601 0.000 0.963 176 Y HN 0.579 nan 8.280 nan 0.000 0.493 177 A N 1.087 123.658 122.820 -0.415 0.000 2.440 177 A HA 0.339 4.658 4.320 -0.001 0.000 0.251 177 A C -2.379 175.301 177.584 0.161 0.000 1.089 177 A CA -1.183 50.852 52.037 -0.003 0.000 0.779 177 A CB -0.510 18.566 19.000 0.127 0.000 1.022 177 A HN 0.208 nan 8.150 nan 0.000 0.492 178 P HA 0.319 nan 4.420 nan 0.000 0.271 178 P C -0.845 176.731 177.300 0.460 0.000 1.218 178 P CA -0.143 63.109 63.100 0.254 0.000 0.780 178 P CB 0.877 32.670 31.700 0.155 0.000 0.901 179 V N 2.408 122.571 119.914 0.415 0.000 2.459 179 V HA 0.186 4.305 4.120 -0.001 0.000 0.295 179 V C 0.112 176.278 176.094 0.120 0.000 1.029 179 V CA -0.465 62.032 62.300 0.328 0.000 0.874 179 V CB 1.128 33.090 31.823 0.232 0.000 0.985 179 V HN 0.581 nan 8.190 nan 0.000 0.438 180 H N 3.956 122.777 119.070 -0.415 0.000 3.014 180 H HA 0.220 4.776 4.556 -0.001 0.000 0.266 180 H C 0.984 176.034 175.328 -0.463 0.000 1.455 180 H CA -0.552 54.835 56.048 -1.101 0.000 1.402 180 H CB 0.765 29.671 29.762 -1.426 0.000 1.626 180 H HN 0.667 nan 8.280 nan 0.000 0.520 181 I N 5.634 126.115 120.570 -0.147 0.000 2.454 181 I HA -0.129 4.040 4.170 -0.001 0.000 0.254 181 I C 0.175 176.374 176.117 0.136 0.000 1.156 181 I CA 0.849 62.178 61.300 0.048 0.000 1.433 181 I CB -0.008 38.081 38.000 0.148 0.000 1.082 181 I HN 0.575 nan 8.210 nan 0.000 0.432 182 W N -0.805 120.436 121.300 -0.097 0.000 3.066 182 W HA 0.586 5.245 4.660 -0.001 0.000 0.330 182 W C -1.221 175.181 176.519 -0.194 0.000 1.253 182 W CA -0.797 56.491 57.345 -0.095 0.000 1.187 182 W CB 0.652 30.126 29.460 0.024 0.000 1.434 182 W HN -0.185 nan 8.180 nan 0.000 0.572 183 E N 0.578 120.906 120.200 0.212 0.000 2.335 183 E HA 0.219 4.569 4.350 -0.001 0.000 0.280 183 E C 0.644 177.451 176.600 0.346 0.000 0.918 183 E CA 0.015 56.460 56.400 0.074 0.000 0.765 183 E CB 2.491 32.064 29.700 -0.211 0.000 1.218 183 E HN 0.445 nan 8.360 nan 0.000 0.425 184 S N 1.297 117.231 115.700 0.390 0.000 2.400 184 S HA -0.133 4.337 4.470 -0.001 0.000 0.232 184 S C 1.290 175.981 174.600 0.151 0.000 1.025 184 S CA 1.349 59.721 58.200 0.286 0.000 0.993 184 S CB -0.063 63.294 63.200 0.261 0.000 0.808 184 S HN 0.310 nan 8.310 nan 0.000 0.478 185 S N 1.496 117.264 115.700 0.112 0.000 2.634 185 S HA 0.574 5.043 4.470 -0.001 0.000 0.221 185 S C 0.501 175.130 174.600 0.049 0.000 0.952 185 S CA 0.055 58.297 58.200 0.069 0.000 0.930 185 S CB -0.032 63.202 63.200 0.058 0.000 0.780 185 S HN 0.717 nan 8.310 nan 0.000 0.498 186 A N 1.032 123.887 122.820 0.057 0.000 2.309 186 A HA 0.508 4.828 4.320 -0.001 0.000 0.290 186 A C 1.230 178.835 177.584 0.035 0.000 1.206 186 A CA -0.478 51.580 52.037 0.035 0.000 0.850 186 A CB 0.313 19.333 19.000 0.034 0.000 1.118 186 A HN 0.169 nan 8.150 nan 0.000 0.523 187 V N 2.983 122.908 119.914 0.018 0.000 2.307 187 V HA -0.080 4.040 4.120 -0.001 0.000 0.245 187 V C 0.691 176.786 176.094 0.002 0.000 1.045 187 V CA 1.625 63.930 62.300 0.009 0.000 1.024 187 V CB -0.528 31.296 31.823 0.001 0.000 0.651 187 V HN 0.618 nan 8.190 nan 0.000 0.449 188 V N -1.009 118.906 119.914 0.002 0.000 2.808 188 V HA 0.854 4.973 4.120 -0.001 0.000 0.308 188 V C -0.610 175.493 176.094 0.014 0.000 1.099 188 V CA -0.293 62.004 62.300 -0.006 0.000 0.920 188 V CB 1.602 33.408 31.823 -0.028 0.000 1.014 188 V HN 0.268 nan 8.190 nan 0.000 0.425 189 A N 3.059 125.901 122.820 0.037 0.000 2.398 189 A HA 1.014 5.333 4.320 -0.001 0.000 0.301 189 A C -0.380 177.267 177.584 0.106 0.000 1.041 189 A CA -0.116 51.976 52.037 0.092 0.000 0.711 189 A CB 1.951 21.054 19.000 0.172 0.000 1.240 189 A HN 1.472 nan 8.150 nan 0.000 0.420 190 S N 0.500 116.270 115.700 0.116 0.000 2.588 190 S HA 0.911 5.381 4.470 -0.001 0.000 0.269 190 S C -0.824 173.868 174.600 0.155 0.000 1.157 190 S CA -0.600 57.646 58.200 0.077 0.000 0.824 190 S CB 1.283 64.444 63.200 -0.065 0.000 1.126 190 S HN 1.934 nan 8.310 nan 0.000 0.464 191 F N -1.121 118.849 119.950 0.034 0.000 2.686 191 F HA 0.907 5.434 4.527 -0.001 0.000 0.311 191 F C -1.080 174.620 175.800 -0.168 0.000 1.128 191 F CA -0.755 57.156 58.000 -0.149 0.000 0.946 191 F CB 1.446 40.410 39.000 -0.061 0.000 1.336 191 F HN 0.948 nan 8.300 nan 0.000 0.457 192 E N 1.534 121.702 120.200 -0.054 0.000 2.321 192 E HA 0.719 5.068 4.350 -0.001 0.000 0.281 192 E C -2.110 174.388 176.600 -0.170 0.000 0.910 192 E CA -0.953 55.361 56.400 -0.143 0.000 0.770 192 E CB 2.181 31.776 29.700 -0.175 0.000 1.225 192 E HN 1.234 nan 8.360 nan 0.000 0.417 193 A N 2.597 125.318 122.820 -0.164 0.000 2.454 193 A HA 0.873 5.193 4.320 -0.001 0.000 0.302 193 A C -0.976 176.565 177.584 -0.072 0.000 1.079 193 A CA -0.497 51.493 52.037 -0.077 0.000 0.731 193 A CB 2.286 21.100 19.000 -0.311 0.000 1.299 193 A HN 0.489 nan 8.150 nan 0.000 0.413 194 T N 1.083 115.765 114.554 0.215 0.000 2.932 194 T HA 0.712 5.062 4.350 -0.001 0.000 0.318 194 T C -1.199 173.839 174.700 0.564 0.000 1.265 194 T CA -0.225 62.056 62.100 0.302 0.000 1.036 194 T CB 1.063 70.101 68.868 0.283 0.000 1.209 194 T HN 1.362 nan 8.240 nan 0.000 0.484 195 F N -0.994 119.108 119.950 0.254 0.000 2.688 195 F HA 0.709 5.235 4.527 -0.001 0.000 0.308 195 F C -0.602 175.355 175.800 0.262 0.000 1.117 195 F CA -1.128 57.054 58.000 0.303 0.000 0.976 195 F CB 0.929 40.077 39.000 0.246 0.000 1.291 195 F HN 0.584 nan 8.300 nan 0.000 0.439 196 T N 0.842 115.575 114.554 0.298 0.000 2.855 196 T HA 0.830 5.180 4.350 -0.001 0.000 0.281 196 T C -0.933 173.904 174.700 0.228 0.000 1.007 196 T CA -0.547 61.587 62.100 0.055 0.000 1.009 196 T CB 1.640 70.516 68.868 0.014 0.000 0.983 196 T HN 0.954 nan 8.240 nan 0.000 0.455 197 F N 1.095 121.113 119.950 0.113 0.000 2.640 197 F HA 0.882 5.409 4.527 -0.001 0.000 0.324 197 F C -1.611 174.288 175.800 0.165 0.000 1.077 197 F CA -2.043 56.064 58.000 0.178 0.000 0.965 197 F CB 1.447 40.580 39.000 0.221 0.000 1.351 197 F HN 0.604 nan 8.300 nan 0.000 0.487 198 L N 2.911 124.337 121.223 0.338 0.000 2.471 198 L HA 0.584 4.924 4.340 -0.001 0.000 0.263 198 L C -1.754 175.310 176.870 0.324 0.000 0.985 198 L CA -0.737 54.258 54.840 0.257 0.000 0.868 198 L CB 1.119 43.274 42.059 0.159 0.000 1.203 198 L HN 0.692 nan 8.230 nan 0.000 0.429 199 I N 4.780 125.591 120.570 0.400 0.000 2.307 199 I HA 0.395 4.565 4.170 -0.001 0.000 0.289 199 I C -0.079 176.160 176.117 0.203 0.000 1.021 199 I CA -0.329 61.158 61.300 0.312 0.000 1.224 199 I CB 1.043 39.270 38.000 0.377 0.000 1.376 199 I HN 0.556 nan 8.210 nan 0.000 0.470 200 K N 4.504 124.992 120.400 0.146 0.000 2.345 200 K HA 0.581 4.900 4.320 -0.001 0.000 0.255 200 K C -1.119 175.530 176.600 0.082 0.000 0.934 200 K CA -0.401 55.946 56.287 0.099 0.000 0.801 200 K CB 1.880 34.431 32.500 0.085 0.000 1.137 200 K HN 0.498 nan 8.250 nan 0.000 0.424 201 S N 3.861 119.599 115.700 0.063 0.000 2.614 201 S HA 0.427 4.897 4.470 -0.001 0.000 0.288 201 S C -2.060 172.564 174.600 0.040 0.000 1.137 201 S CA -1.420 56.815 58.200 0.058 0.000 0.992 201 S CB 1.363 64.605 63.200 0.069 0.000 1.026 201 S HN 0.586 nan 8.310 nan 0.000 0.486 202 P HA 0.122 nan 4.420 nan 0.000 0.230 202 P C -0.135 177.184 177.300 0.033 0.000 1.168 202 P CA 0.399 63.518 63.100 0.031 0.000 0.793 202 P CB -0.109 31.610 31.700 0.032 0.000 0.851 203 D N -0.197 120.236 120.400 0.056 0.000 2.388 203 D HA 0.053 4.692 4.640 -0.001 0.000 0.254 203 D C 1.058 177.373 176.300 0.025 0.000 1.111 203 D CA -0.399 53.646 54.000 0.074 0.000 0.993 203 D CB 0.637 41.532 40.800 0.159 0.000 1.118 203 D HN -0.130 nan 8.370 nan 0.000 0.502 204 S N 0.215 115.911 115.700 -0.007 0.000 2.414 204 S HA -0.237 4.233 4.470 -0.001 0.000 0.238 204 S C 0.712 175.081 174.600 -0.384 0.000 1.055 204 S CA 1.155 59.229 58.200 -0.210 0.000 1.174 204 S CB -1.029 62.059 63.200 -0.188 0.000 1.087 204 S HN 0.656 nan 8.310 nan 0.000 0.428 205 H N 2.075 121.074 119.070 -0.118 0.000 2.646 205 H HA 0.423 4.978 4.556 -0.001 0.000 0.328 205 H C -2.863 172.459 175.328 -0.009 0.000 0.998 205 H CA -2.258 53.741 56.048 -0.082 0.000 1.225 205 H CB 1.066 30.765 29.762 -0.105 0.000 1.457 205 H HN 0.281 nan 8.280 nan 0.000 0.505 206 P HA 0.283 nan 4.420 nan 0.000 0.270 206 P C -0.644 176.782 177.300 0.209 0.000 1.223 206 P CA -0.217 62.973 63.100 0.150 0.000 0.785 206 P CB 1.144 32.907 31.700 0.106 0.000 0.923 207 A N 0.829 123.746 122.820 0.162 0.000 2.599 207 A HA 0.376 4.695 4.320 -0.001 0.000 0.294 207 A C -0.109 177.534 177.584 0.099 0.000 1.055 207 A CA -0.454 51.669 52.037 0.143 0.000 0.683 207 A CB 0.703 19.692 19.000 -0.017 0.000 1.278 207 A HN 0.467 nan 8.150 nan 0.000 0.412 208 D N -0.129 120.326 120.400 0.091 0.000 2.455 208 D HA 0.404 5.043 4.640 -0.001 0.000 0.228 208 D C 0.783 177.166 176.300 0.139 0.000 1.070 208 D CA 1.563 55.640 54.000 0.129 0.000 0.881 208 D CB 1.395 42.250 40.800 0.091 0.000 1.087 208 D HN 1.246 nan 8.370 nan 0.000 0.498 209 G N 0.402 109.264 108.800 0.104 0.000 2.356 209 G HA2 0.283 4.242 3.960 -0.001 0.000 0.300 209 G HA3 0.283 4.242 3.960 -0.001 0.000 0.300 209 G C -1.843 173.081 174.900 0.040 0.000 1.331 209 G CA -0.839 44.318 45.100 0.095 0.000 0.905 209 G HN 0.009 nan 8.290 nan 0.000 0.587 210 I N 0.097 120.668 120.570 0.002 0.000 2.828 210 I HA 0.772 4.942 4.170 -0.001 0.000 0.302 210 I C 0.124 176.217 176.117 -0.040 0.000 1.101 210 I CA -1.061 60.217 61.300 -0.038 0.000 1.031 210 I CB 2.317 40.282 38.000 -0.060 0.000 1.231 210 I HN 1.095 nan 8.210 nan 0.000 0.427 211 A N 3.983 126.776 122.820 -0.045 0.000 2.488 211 A HA 0.652 4.972 4.320 -0.001 0.000 0.298 211 A C -1.524 176.067 177.584 0.012 0.000 1.044 211 A CA -0.388 51.655 52.037 0.010 0.000 0.693 211 A CB 1.352 20.357 19.000 0.009 0.000 1.272 211 A HN 0.546 nan 8.150 nan 0.000 0.402 212 F N 3.469 123.378 119.950 -0.069 0.000 2.394 212 F HA 0.782 5.309 4.527 -0.001 0.000 0.340 212 F C -0.753 175.090 175.800 0.072 0.000 1.105 212 F CA -1.288 56.619 58.000 -0.155 0.000 1.124 212 F CB 0.659 39.611 39.000 -0.079 0.000 1.145 212 F HN 0.611 nan 8.300 nan 0.000 0.505 213 F N 4.938 124.234 119.950 -1.089 0.000 2.643 213 F HA 0.806 5.332 4.527 -0.001 0.000 0.314 213 F C -1.996 173.304 175.800 -0.833 0.000 1.096 213 F CA -1.745 55.783 58.000 -0.787 0.000 0.953 213 F CB 1.117 39.855 39.000 -0.437 0.000 1.345 213 F HN 0.300 nan 8.300 nan 0.000 0.468 214 I N 2.331 122.691 120.570 -0.349 0.000 2.498 214 I HA 0.675 4.844 4.170 -0.001 0.000 0.290 214 I C -0.632 175.491 176.117 0.009 0.000 1.032 214 I CA -0.525 60.605 61.300 -0.283 0.000 1.073 214 I CB 2.191 40.068 38.000 -0.206 0.000 1.251 214 I HN 0.942 nan 8.210 nan 0.000 0.426 215 S N 3.904 119.622 115.700 0.030 0.000 2.688 215 S HA 0.472 4.941 4.470 -0.001 0.000 0.275 215 S C -1.152 173.488 174.600 0.067 0.000 1.175 215 S CA -1.150 57.106 58.200 0.093 0.000 0.818 215 S CB 1.423 64.730 63.200 0.179 0.000 1.157 215 S HN 0.645 nan 8.310 nan 0.000 0.482 216 N N 0.538 119.277 118.700 0.064 0.000 2.479 216 N HA 0.128 4.868 4.740 -0.001 0.000 0.257 216 N C 1.300 176.836 175.510 0.043 0.000 1.232 216 N CA -0.370 52.717 53.050 0.061 0.000 0.920 216 N CB 0.317 38.834 38.487 0.049 0.000 1.105 216 N HN 0.698 nan 8.380 nan 0.000 0.444 217 I N 0.453 121.048 120.570 0.042 0.000 2.091 217 I HA -0.379 3.791 4.170 -0.001 0.000 0.240 217 I C 1.371 177.476 176.117 -0.020 0.000 1.046 217 I CA 2.098 63.405 61.300 0.012 0.000 1.306 217 I CB -0.488 37.510 38.000 -0.003 0.000 1.018 217 I HN 0.636 nan 8.210 nan 0.000 0.404 218 D N 0.520 120.906 120.400 -0.024 0.000 2.332 218 D HA -0.028 4.611 4.640 -0.001 0.000 0.244 218 D C 0.836 177.116 176.300 -0.034 0.000 1.136 218 D CA 0.052 54.028 54.000 -0.039 0.000 0.884 218 D CB -0.501 40.276 40.800 -0.039 0.000 0.906 218 D HN 0.118 nan 8.370 nan 0.000 0.520 219 S N 0.077 115.766 115.700 -0.017 0.000 2.566 219 S HA 0.326 4.795 4.470 -0.001 0.000 0.280 219 S C 0.151 174.725 174.600 -0.045 0.000 1.343 219 S CA -0.122 58.062 58.200 -0.026 0.000 1.036 219 S CB 0.278 63.480 63.200 0.003 0.000 0.866 219 S HN 0.487 nan 8.310 nan 0.000 0.526 220 S N 3.240 118.895 115.700 -0.075 0.000 2.596 220 S HA 0.516 4.985 4.470 -0.001 0.000 0.270 220 S C -0.657 173.870 174.600 -0.122 0.000 1.155 220 S CA -1.066 57.082 58.200 -0.086 0.000 0.827 220 S CB 0.349 63.506 63.200 -0.071 0.000 1.130 220 S HN 0.705 nan 8.310 nan 0.000 0.467 221 I N 2.130 122.627 120.570 -0.122 0.000 2.662 221 I HA 0.169 4.339 4.170 -0.001 0.000 0.285 221 I C -2.160 173.889 176.117 -0.113 0.000 1.161 221 I CA -1.129 60.087 61.300 -0.141 0.000 1.415 221 I CB -0.241 37.687 38.000 -0.119 0.000 1.385 221 I HN 0.446 nan 8.210 nan 0.000 0.552 222 P HA 0.087 nan 4.420 nan 0.000 0.271 222 P C -0.502 176.760 177.300 -0.064 0.000 1.216 222 P CA -0.170 62.880 63.100 -0.083 0.000 0.776 222 P CB 0.576 32.227 31.700 -0.081 0.000 0.881 223 S N 1.814 117.486 115.700 -0.047 0.000 2.552 223 S HA 0.286 4.756 4.470 -0.001 0.000 0.289 223 S C 1.470 176.050 174.600 -0.033 0.000 1.304 223 S CA 0.900 59.077 58.200 -0.039 0.000 1.063 223 S CB -0.429 62.753 63.200 -0.031 0.000 0.848 223 S HN 0.922 nan 8.310 nan 0.000 0.499 224 G N 2.173 110.953 108.800 -0.033 0.000 2.258 224 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.274 224 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.274 224 G C 0.485 175.371 174.900 -0.024 0.000 1.021 224 G CA 0.460 45.544 45.100 -0.027 0.000 0.798 224 G HN 1.118 nan 8.290 nan 0.000 0.507 225 S N -0.489 115.190 115.700 -0.036 0.000 2.685 225 S HA 0.412 4.882 4.470 -0.001 0.000 0.240 225 S C 1.209 175.788 174.600 -0.035 0.000 0.967 225 S CA 0.680 58.860 58.200 -0.032 0.000 1.009 225 S CB -0.016 63.148 63.200 -0.059 0.000 0.776 225 S HN 1.158 nan 8.310 nan 0.000 0.467 226 T N -1.181 113.353 114.554 -0.032 0.000 2.801 226 T HA 0.631 4.981 4.350 -0.001 0.000 0.324 226 T C 1.290 175.981 174.700 -0.016 0.000 1.088 226 T CA -0.080 62.001 62.100 -0.032 0.000 0.975 226 T CB -0.574 68.273 68.868 -0.036 0.000 1.316 226 T HN 1.191 nan 8.240 nan 0.000 0.533 227 G N 1.467 110.257 108.800 -0.016 0.000 2.578 227 G HA2 -0.373 3.586 3.960 -0.001 0.000 0.284 227 G HA3 -0.373 3.586 3.960 -0.001 0.000 0.284 227 G C 0.665 175.585 174.900 0.033 0.000 1.283 227 G CA 0.899 45.997 45.100 -0.003 0.000 0.944 227 G HN 1.256 nan 8.290 nan 0.000 0.558 228 R N -0.029 120.508 120.500 0.061 0.000 2.388 228 R HA 0.069 4.409 4.340 -0.001 0.000 0.233 228 R C 2.168 178.526 176.300 0.096 0.000 1.156 228 R CA 2.032 58.193 56.100 0.100 0.000 1.036 228 R CB -0.455 29.915 30.300 0.118 0.000 0.847 228 R HN 0.451 nan 8.270 nan 0.000 0.483 229 L N 0.571 121.841 121.223 0.079 0.000 2.558 229 L HA 0.196 4.535 4.340 -0.001 0.000 0.225 229 L C 0.611 177.540 176.870 0.099 0.000 1.128 229 L CA 0.019 54.932 54.840 0.121 0.000 0.868 229 L CB -0.164 41.949 42.059 0.090 0.000 1.006 229 L HN 0.234 nan 8.230 nan 0.000 0.454 230 L N 0.356 121.600 121.223 0.036 0.000 4.179 230 L HA -0.301 4.038 4.340 -0.001 0.000 0.418 230 L C 1.196 177.984 176.870 -0.136 0.000 1.168 230 L CA 0.352 55.175 54.840 -0.028 0.000 0.972 230 L CB -2.522 39.538 42.059 0.002 0.000 2.005 230 L HN 0.538 nan 8.230 nan 0.000 0.935 231 G N -1.032 107.685 108.800 -0.137 0.000 2.187 231 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.261 231 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.261 231 G C 0.697 175.374 174.900 -0.373 0.000 1.000 231 G CA 0.743 45.717 45.100 -0.210 0.000 0.718 231 G HN 0.468 nan 8.290 nan 0.000 0.519 232 L N -2.355 118.598 121.223 -0.450 0.000 2.445 232 L HA 0.454 4.793 4.340 -0.001 0.000 0.207 232 L C 0.868 177.214 176.870 -0.873 0.000 1.053 232 L CA 0.156 54.495 54.840 -0.834 0.000 0.841 232 L CB 0.106 41.461 42.059 -1.172 0.000 1.074 232 L HN 0.126 nan 8.230 nan 0.000 0.479 233 F N 0.394 120.263 119.950 -0.135 0.000 2.458 233 F HA 0.371 4.898 4.527 -0.001 0.000 0.330 233 F C -1.480 174.275 175.800 -0.074 0.000 1.082 233 F CA -2.236 55.708 58.000 -0.092 0.000 0.995 233 F CB 0.299 39.258 39.000 -0.068 0.000 1.170 233 F HN -0.258 nan 8.300 nan 0.000 0.478 234 P HA -0.013 nan 4.420 nan 0.000 0.224 234 P C -0.688 176.643 177.300 0.052 0.000 1.157 234 P CA 1.085 64.215 63.100 0.050 0.000 0.799 234 P CB 0.272 31.991 31.700 0.033 0.000 0.809 235 D N -2.074 118.369 120.400 0.072 0.000 2.664 235 D HA 0.468 5.108 4.640 -0.001 0.000 0.292 235 D C -0.368 175.939 176.300 0.012 0.000 1.214 235 D CA -0.949 53.070 54.000 0.032 0.000 0.932 235 D CB 0.066 40.873 40.800 0.012 0.000 1.420 235 D HN -0.158 nan 8.370 nan 0.000 0.471 236 A N -0.371 122.437 122.820 -0.020 0.000 2.462 236 A HA 0.261 4.580 4.320 -0.001 0.000 0.261 236 A C 0.024 177.553 177.584 -0.092 0.000 1.323 236 A CA -0.451 51.548 52.037 -0.062 0.000 0.913 236 A CB -1.362 17.616 19.000 -0.036 0.000 1.028 236 A HN 0.470 nan 8.150 nan 0.000 0.511 237 N N 0.000 118.651 118.700 -0.081 0.000 1.763 237 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 237 N CA 0.000 53.003 53.050 -0.078 0.000 0.885 237 N CB 0.000 38.459 38.487 -0.046 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667