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 2vlf_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNYPAEPFRI KSVETVSMIP RDERLKKMQE AGYNTFLLNS KDIYIDLLTD DATA SEQUENCE SGTNAMSDKQ WAGMMMGDEA YAGSENFYHL ERTVQELFGF KHIVPTHQGR DATA SEQUENCE GAENLLSQLA IKPGQYVAGN MYFTTTRYHQ EKNGAVFVDI VRDEAHDAGL DATA SEQUENCE NIAFKGDIDL KKLQKLIDEK GAENIAYICL AVTVNLAGGQ PVSMANMRAV DATA SEQUENCE RELTEAHGIK VFYDATRCVE NAYFIKEQEQ GFENKSIAEI VHEMFSYADG DATA SEQUENCE CTMSGKKDCL VNIGGFLCMN DDEMFSSAKE LVVVYEGMPS YGGLAGRDME DATA SEQUENCE AMAIGLREAM QYEYIEHRVK QVRYLGDKLK AAGVPIVEPV GGHAVFLDAR DATA SEQUENCE RFCEHLTQDE FPAQSLAASI YVETGVRSME RGIISAGRNN VTGEHHRPKL DATA SEQUENCE ETVRLTIPRR VYTYAHMDVV ADGIIKLYQH KEDIRGLKFI YEPKQLRFFT DATA SEQUENCE ARFDYI 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.266 176.300 -0.057 0.000 1.140 1 M CA 0.000 nan 55.300 nan 0.000 0.988 1 M CB 0.000 nan 32.600 nan 0.000 1.302 2 N N -0.859 117.757 118.700 -0.141 0.000 2.028 2 N HA 0.144 4.883 4.740 -0.001 0.000 0.194 2 N C -0.370 174.788 175.510 -0.586 0.000 1.050 2 N CA 2.655 55.474 53.050 -0.385 0.000 0.848 2 N CB -0.067 38.170 38.487 -0.417 0.000 1.038 2 N HN 0.661 nan 8.380 nan 0.000 0.423 3 Y N -0.126 120.176 120.300 0.003 0.000 2.327 3 Y HA 0.430 4.979 4.550 -0.001 0.000 0.325 3 Y C -2.198 173.713 175.900 0.018 0.000 0.999 3 Y CA -2.371 55.727 58.100 -0.002 0.000 1.195 3 Y CB 1.306 39.652 38.460 -0.190 0.000 1.132 3 Y HN 0.081 nan 8.280 nan 0.000 0.455 4 P HA 0.435 nan 4.420 nan 0.000 0.281 4 P C -0.307 177.166 177.300 0.288 0.000 1.249 4 P CA -0.410 62.805 63.100 0.191 0.000 0.810 4 P CB 1.377 33.155 31.700 0.129 0.000 1.008 5 A N 1.916 124.811 122.820 0.125 0.000 2.448 5 A HA 0.113 4.433 4.320 -0.001 0.000 0.239 5 A C 0.132 177.590 177.584 -0.209 0.000 1.080 5 A CA -0.235 51.830 52.037 0.048 0.000 0.779 5 A CB -0.550 18.433 19.000 -0.027 0.000 1.026 5 A HN 0.570 nan 8.150 nan 0.000 0.499 6 E N 1.446 121.336 120.200 -0.517 0.000 2.480 6 E HA 0.170 4.519 4.350 -0.001 0.000 0.258 6 E C -1.872 174.205 176.600 -0.871 0.000 0.984 6 E CA -0.714 54.965 56.400 -1.202 0.000 0.930 6 E CB 0.194 29.068 29.700 -1.375 0.000 0.936 6 E HN 0.373 nan 8.360 nan 0.000 0.466 7 P HA 0.097 nan 4.420 nan 0.000 0.244 7 P C -1.159 176.083 177.300 -0.097 0.000 1.632 7 P CA 0.010 62.950 63.100 -0.266 0.000 0.944 7 P CB -0.439 31.227 31.700 -0.057 0.000 1.569 8 F N -1.550 118.357 119.950 -0.072 0.000 2.741 8 F HA 0.702 5.228 4.527 -0.001 0.000 0.313 8 F C -0.298 175.475 175.800 -0.046 0.000 1.153 8 F CA -1.739 56.238 58.000 -0.038 0.000 0.931 8 F CB 0.997 39.983 39.000 -0.024 0.000 1.335 8 F HN -0.237 nan 8.300 nan 0.000 0.460 9 R N 0.562 121.212 120.500 0.250 0.000 2.939 9 R HA 0.845 5.184 4.340 -0.001 0.000 0.254 9 R C -1.466 174.954 176.300 0.201 0.000 1.123 9 R CA -1.031 55.167 56.100 0.164 0.000 1.020 9 R CB 1.661 32.005 30.300 0.072 0.000 1.206 9 R HN 0.713 nan 8.270 nan 0.000 0.491 10 I N 1.849 122.496 120.570 0.128 0.000 2.352 10 I HA 0.109 4.279 4.170 -0.001 0.000 0.290 10 I C 0.892 177.037 176.117 0.047 0.000 1.036 10 I CA -0.313 61.042 61.300 0.093 0.000 1.336 10 I CB 1.439 39.483 38.000 0.073 0.000 1.407 10 I HN 0.751 nan 8.210 nan 0.000 0.497 11 K N 4.644 125.059 120.400 0.025 0.000 2.098 11 K HA 0.057 4.377 4.320 -0.001 0.000 0.203 11 K C 0.363 176.944 176.600 -0.033 0.000 1.051 11 K CA 0.829 57.115 56.287 -0.003 0.000 0.957 11 K CB 0.294 32.791 32.500 -0.006 0.000 0.738 11 K HN 0.739 nan 8.250 nan 0.000 0.447 12 S N -0.956 114.716 115.700 -0.047 0.000 2.607 12 S HA 0.627 5.097 4.470 -0.001 0.000 0.273 12 S C -0.641 173.931 174.600 -0.046 0.000 1.148 12 S CA -0.560 57.599 58.200 -0.068 0.000 0.833 12 S CB 1.494 64.612 63.200 -0.137 0.000 1.130 12 S HN 0.184 nan 8.310 nan 0.000 0.470 13 V N -1.402 118.489 119.914 -0.039 0.000 2.919 13 V HA 0.780 4.900 4.120 -0.001 0.000 0.316 13 V C -0.428 175.651 176.094 -0.024 0.000 1.077 13 V CA -0.801 61.489 62.300 -0.016 0.000 0.977 13 V CB 1.522 33.354 31.823 0.014 0.000 1.039 13 V HN 1.136 nan 8.190 nan 0.000 0.441 14 E N 1.772 121.964 120.200 -0.012 0.000 2.133 14 E HA 0.431 4.781 4.350 -0.001 0.000 0.274 14 E C -0.175 176.440 176.600 0.025 0.000 0.930 14 E CA -0.482 55.914 56.400 -0.005 0.000 0.770 14 E CB 1.530 31.221 29.700 -0.015 0.000 1.104 14 E HN 1.090 nan 8.360 nan 0.000 0.403 15 T N 2.074 116.643 114.554 0.025 0.000 2.919 15 T HA 0.364 4.714 4.350 -0.001 0.000 0.302 15 T C 0.011 174.748 174.700 0.062 0.000 1.031 15 T CA -0.384 61.741 62.100 0.041 0.000 1.127 15 T CB 0.658 69.540 68.868 0.024 0.000 0.952 15 T HN 0.313 nan 8.240 nan 0.000 0.540 16 V N 1.954 121.921 119.914 0.087 0.000 3.040 16 V HA 0.675 4.794 4.120 -0.001 0.000 0.312 16 V C 1.074 177.213 176.094 0.075 0.000 1.115 16 V CA -0.211 62.158 62.300 0.115 0.000 0.998 16 V CB 1.267 33.223 31.823 0.222 0.000 1.042 16 V HN 1.012 nan 8.190 nan 0.000 0.433 17 S N 1.812 117.555 115.700 0.071 0.000 2.414 17 S HA -0.029 4.441 4.470 -0.001 0.000 0.227 17 S C 1.228 175.823 174.600 -0.008 0.000 1.022 17 S CA 1.089 59.310 58.200 0.035 0.000 0.958 17 S CB -0.534 62.694 63.200 0.047 0.000 0.797 17 S HN 1.283 nan 8.310 nan 0.000 0.493 18 M N 0.390 119.961 119.600 -0.048 0.000 2.818 18 M HA -0.116 4.364 4.480 -0.001 0.000 0.204 18 M C -0.045 176.200 176.300 -0.092 0.000 0.552 18 M CA 0.260 55.470 55.300 -0.150 0.000 0.687 18 M CB -2.770 29.736 32.600 -0.156 0.000 2.512 18 M HN 0.723 nan 8.290 nan 0.000 0.563 19 I N 0.533 121.080 120.570 -0.037 0.000 2.752 19 I HA 0.406 4.575 4.170 -0.001 0.000 0.287 19 I C -1.219 174.872 176.117 -0.043 0.000 1.188 19 I CA -1.377 59.911 61.300 -0.019 0.000 1.427 19 I CB 0.072 38.084 38.000 0.021 0.000 1.365 19 I HN 0.013 nan 8.210 nan 0.000 0.585 20 P HA 0.165 nan 4.420 nan 0.000 0.279 20 P C 0.250 177.528 177.300 -0.036 0.000 1.282 20 P CA -0.526 62.550 63.100 -0.039 0.000 0.788 20 P CB 0.834 32.520 31.700 -0.023 0.000 1.139 21 R N 0.553 121.034 120.500 -0.033 0.000 2.096 21 R HA -0.208 4.131 4.340 -0.001 0.000 0.240 21 R C 1.602 177.903 176.300 0.002 0.000 1.139 21 R CA 2.692 58.775 56.100 -0.028 0.000 0.952 21 R CB -0.836 29.459 30.300 -0.009 0.000 0.854 21 R HN 0.564 nan 8.270 nan 0.000 0.436 22 D N -0.208 120.201 120.400 0.014 0.000 2.123 22 D HA -0.199 4.441 4.640 -0.001 0.000 0.196 22 D C 1.454 177.777 176.300 0.039 0.000 0.992 22 D CA 1.573 55.592 54.000 0.031 0.000 0.833 22 D CB -0.465 40.352 40.800 0.028 0.000 0.954 22 D HN 0.464 nan 8.370 nan 0.000 0.455 23 E N -0.004 120.213 120.200 0.029 0.000 2.107 23 E HA -0.034 4.315 4.350 -0.001 0.000 0.191 23 E C 2.293 178.934 176.600 0.069 0.000 0.982 23 E CA 0.440 56.865 56.400 0.042 0.000 0.809 23 E CB -0.031 29.688 29.700 0.031 0.000 0.756 23 E HN 0.259 nan 8.360 nan 0.000 0.459 24 R N 0.425 120.951 120.500 0.043 0.000 2.105 24 R HA -0.155 4.185 4.340 -0.001 0.000 0.239 24 R C 2.404 178.807 176.300 0.171 0.000 1.135 24 R CA 0.825 56.967 56.100 0.070 0.000 0.967 24 R CB -0.344 29.809 30.300 -0.245 0.000 0.861 24 R HN 0.129 nan 8.270 nan 0.000 0.442 25 L N 1.719 123.007 121.223 0.109 0.000 2.046 25 L HA -0.160 4.180 4.340 -0.001 0.000 0.208 25 L C 1.778 178.714 176.870 0.109 0.000 1.077 25 L CA 1.826 56.751 54.840 0.142 0.000 0.747 25 L CB -0.303 41.836 42.059 0.133 0.000 0.896 25 L HN -0.025 nan 8.230 nan 0.000 0.432 26 K N -0.620 119.829 120.400 0.081 0.000 2.032 26 K HA -0.177 4.143 4.320 -0.001 0.000 0.209 26 K C 2.044 178.662 176.600 0.030 0.000 1.048 26 K CA 1.317 57.632 56.287 0.045 0.000 0.927 26 K CB -0.205 32.320 32.500 0.042 0.000 0.712 26 K HN 0.199 nan 8.250 nan 0.000 0.441 27 K N 0.805 121.255 120.400 0.082 0.000 2.032 27 K HA -0.159 4.160 4.320 -0.001 0.000 0.209 27 K C 2.058 178.657 176.600 -0.001 0.000 1.048 27 K CA 1.407 57.734 56.287 0.066 0.000 0.927 27 K CB -0.398 32.196 32.500 0.156 0.000 0.712 27 K HN 0.117 nan 8.250 nan 0.000 0.441 28 M N 1.599 121.239 119.600 0.068 0.000 2.117 28 M HA -0.173 4.307 4.480 -0.001 0.000 0.262 28 M C 1.985 178.089 176.300 -0.326 0.000 1.065 28 M CA 1.638 56.915 55.300 -0.038 0.000 1.114 28 M CB -0.133 32.572 32.600 0.175 0.000 1.361 28 M HN 0.139 nan 8.290 nan 0.000 0.408 29 Q N -0.609 118.978 119.800 -0.355 0.000 2.079 29 Q HA -0.186 4.153 4.340 -0.001 0.000 0.200 29 Q C 1.984 177.805 176.000 -0.297 0.000 0.974 29 Q CA 1.810 57.288 55.803 -0.541 0.000 0.840 29 Q CB -0.216 28.368 28.738 -0.257 0.000 0.898 29 Q HN 0.612 nan 8.270 nan 0.000 0.430 30 E N 0.478 120.585 120.200 -0.154 0.000 2.160 30 E HA -0.164 4.185 4.350 -0.001 0.000 0.195 30 E C 1.385 177.930 176.600 -0.091 0.000 0.991 30 E CA 0.974 57.318 56.400 -0.093 0.000 0.810 30 E CB -0.061 29.608 29.700 -0.052 0.000 0.742 30 E HN 0.305 nan 8.360 nan 0.000 0.466 31 A N 0.393 123.147 122.820 -0.110 0.000 2.276 31 A HA 0.258 4.578 4.320 -0.001 0.000 0.212 31 A C 1.551 179.117 177.584 -0.030 0.000 1.230 31 A CA 0.580 52.578 52.037 -0.065 0.000 0.844 31 A CB -0.610 18.346 19.000 -0.073 0.000 0.860 31 A HN 0.293 nan 8.150 nan 0.000 0.486 32 G N -1.470 107.272 108.800 -0.097 0.000 2.321 32 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.287 32 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.287 32 G C 0.340 175.363 174.900 0.204 0.000 1.018 32 G CA 0.521 45.623 45.100 0.004 0.000 0.855 32 G HN 1.085 nan 8.290 nan 0.000 0.507 33 Y N -3.092 117.266 120.300 0.097 0.000 4.668 33 Y HA -0.210 4.339 4.550 -0.001 0.000 0.234 33 Y C 0.992 176.971 175.900 0.132 0.000 1.056 33 Y CA 0.948 59.086 58.100 0.062 0.000 2.025 33 Y CB -1.949 36.470 38.460 -0.070 0.000 1.613 33 Y HN 0.646 nan 8.280 nan 0.000 0.653 34 N N 0.693 119.569 118.700 0.293 0.000 2.511 34 N HA 0.214 4.954 4.740 -0.001 0.000 0.249 34 N C 0.985 176.602 175.510 0.179 0.000 0.971 34 N CA 0.391 53.630 53.050 0.315 0.000 0.938 34 N CB 1.111 39.852 38.487 0.424 0.000 1.131 34 N HN 0.238 nan 8.380 nan 0.000 0.505 35 T N 0.803 115.426 114.554 0.115 0.000 2.822 35 T HA -0.152 4.197 4.350 -0.001 0.000 0.270 35 T C 1.611 176.318 174.700 0.011 0.000 1.064 35 T CA 0.948 63.045 62.100 -0.006 0.000 1.131 35 T CB -0.637 68.198 68.868 -0.055 0.000 0.858 35 T HN 0.418 nan 8.240 nan 0.000 0.483 36 F N 0.908 120.920 119.950 0.103 0.000 2.307 36 F HA 0.205 4.731 4.527 -0.001 0.000 0.301 36 F C 1.954 177.796 175.800 0.070 0.000 1.076 36 F CA 0.792 58.875 58.000 0.138 0.000 1.383 36 F CB -0.099 39.066 39.000 0.275 0.000 1.055 36 F HN 0.165 nan 8.300 nan 0.000 0.526 37 L N -0.373 120.980 121.223 0.218 0.000 2.592 37 L HA 0.097 4.436 4.340 -0.001 0.000 0.227 37 L C 0.379 177.255 176.870 0.011 0.000 1.127 37 L CA -0.201 54.704 54.840 0.108 0.000 0.884 37 L CB -0.168 41.945 42.059 0.090 0.000 1.065 37 L HN -0.043 nan 8.230 nan 0.000 0.457 38 L N 0.800 121.994 121.223 -0.050 0.000 2.439 38 L HA 0.068 4.407 4.340 -0.001 0.000 0.269 38 L C 0.252 177.078 176.870 -0.073 0.000 1.179 38 L CA -0.246 54.513 54.840 -0.135 0.000 0.828 38 L CB 0.185 42.060 42.059 -0.307 0.000 1.106 38 L HN 0.173 nan 8.230 nan 0.000 0.467 39 N N 0.972 119.637 118.700 -0.058 0.000 2.520 39 N HA -0.015 4.725 4.740 -0.001 0.000 0.273 39 N C 0.871 176.374 175.510 -0.011 0.000 1.155 39 N CA 0.006 53.044 53.050 -0.021 0.000 0.967 39 N CB 1.594 40.077 38.487 -0.006 0.000 1.092 39 N HN 0.592 nan 8.380 nan 0.000 0.457 40 S N 2.335 118.037 115.700 0.003 0.000 2.387 40 S HA -0.212 4.257 4.470 -0.001 0.000 0.230 40 S C 1.548 176.176 174.600 0.046 0.000 1.035 40 S CA 1.528 59.741 58.200 0.021 0.000 1.014 40 S CB -0.037 63.177 63.200 0.024 0.000 0.836 40 S HN 0.720 nan 8.310 nan 0.000 0.466 41 K N -0.242 120.183 120.400 0.042 0.000 2.442 41 K HA -0.011 4.309 4.320 -0.001 0.000 0.198 41 K C 0.456 177.100 176.600 0.075 0.000 1.042 41 K CA 1.410 57.729 56.287 0.053 0.000 0.958 41 K CB -0.125 32.398 32.500 0.038 0.000 0.766 41 K HN 0.249 nan 8.250 nan 0.000 0.474 42 D N 0.751 121.201 120.400 0.083 0.000 2.340 42 D HA 0.206 4.846 4.640 -0.001 0.000 0.217 42 D C -0.084 176.360 176.300 0.241 0.000 1.081 42 D CA 0.172 54.254 54.000 0.136 0.000 0.842 42 D CB 0.337 41.205 40.800 0.113 0.000 0.934 42 D HN 0.252 nan 8.370 nan 0.000 0.511 43 I N 0.817 121.512 120.570 0.208 0.000 2.465 43 I HA 0.079 4.249 4.170 -0.001 0.000 0.291 43 I C 0.523 176.801 176.117 0.267 0.000 1.014 43 I CA -0.909 60.563 61.300 0.288 0.000 1.093 43 I CB 2.240 40.336 38.000 0.161 0.000 1.267 43 I HN -0.210 nan 8.210 nan 0.000 0.431 44 Y N 7.664 128.040 120.300 0.126 0.000 2.177 44 Y HA 0.317 4.867 4.550 -0.001 0.000 0.291 44 Y C 0.505 176.448 175.900 0.070 0.000 1.117 44 Y CA 0.972 59.119 58.100 0.078 0.000 1.114 44 Y CB 0.324 38.814 38.460 0.050 0.000 1.017 44 Y HN 0.301 nan 8.280 nan 0.000 0.505 45 I N 1.877 122.350 120.570 -0.163 0.000 2.410 45 I HA 0.186 4.355 4.170 -0.001 0.000 0.286 45 I C -1.283 174.706 176.117 -0.213 0.000 1.009 45 I CA -0.680 60.385 61.300 -0.392 0.000 1.111 45 I CB 1.431 38.996 38.000 -0.725 0.000 1.262 45 I HN -0.040 nan 8.210 nan 0.000 0.443 46 D N 7.561 127.921 120.400 -0.068 0.000 2.454 46 D HA 0.321 4.961 4.640 -0.001 0.000 0.225 46 D C 0.128 176.389 176.300 -0.064 0.000 1.081 46 D CA -0.178 53.807 54.000 -0.025 0.000 0.864 46 D CB 1.041 41.870 40.800 0.049 0.000 1.040 46 D HN 0.426 nan 8.370 nan 0.000 0.517 47 L N 4.098 125.237 121.223 -0.141 0.000 2.791 47 L HA 0.126 4.465 4.340 -0.001 0.000 0.239 47 L C 1.705 178.501 176.870 -0.124 0.000 1.203 47 L CA -0.265 54.488 54.840 -0.145 0.000 1.002 47 L CB 0.168 42.104 42.059 -0.206 0.000 1.295 47 L HN 0.332 nan 8.230 nan 0.000 0.504 48 L N -0.274 120.880 121.223 -0.115 0.000 2.046 48 L HA -0.012 4.328 4.340 -0.001 0.000 0.208 48 L C 0.985 177.799 176.870 -0.093 0.000 1.077 48 L CA 1.843 56.588 54.840 -0.158 0.000 0.747 48 L CB 0.076 41.999 42.059 -0.227 0.000 0.896 48 L HN 0.322 nan 8.230 nan 0.000 0.432 49 T N -2.353 112.182 114.554 -0.033 0.000 2.885 49 T HA 0.207 4.556 4.350 -0.001 0.000 0.322 49 T C -0.519 174.212 174.700 0.051 0.000 1.387 49 T CA -0.151 61.964 62.100 0.026 0.000 1.041 49 T CB 0.958 69.866 68.868 0.068 0.000 1.287 49 T HN 0.357 nan 8.240 nan 0.000 0.491 50 D N 1.326 121.776 120.400 0.083 0.000 2.325 50 D HA 0.120 4.760 4.640 -0.001 0.000 0.225 50 D C 0.484 176.824 176.300 0.065 0.000 1.096 50 D CA -0.164 53.891 54.000 0.091 0.000 0.844 50 D CB 0.220 41.102 40.800 0.136 0.000 0.925 50 D HN 0.237 nan 8.370 nan 0.000 0.513 51 S N -0.201 115.533 115.700 0.057 0.000 2.416 51 S HA 0.457 4.926 4.470 -0.001 0.000 0.287 51 S C 1.247 175.873 174.600 0.043 0.000 1.139 51 S CA 0.294 58.516 58.200 0.038 0.000 1.058 51 S CB -0.061 63.164 63.200 0.042 0.000 0.967 51 S HN 0.523 nan 8.310 nan 0.000 0.495 52 G N 3.637 112.454 108.800 0.028 0.000 2.162 52 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.260 52 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.260 52 G C 0.566 175.482 174.900 0.028 0.000 0.976 52 G CA 0.726 45.841 45.100 0.026 0.000 0.655 52 G HN 1.149 nan 8.290 nan 0.000 0.533 53 T N -1.853 112.720 114.554 0.032 0.000 3.092 53 T HA 0.297 4.647 4.350 -0.001 0.000 0.258 53 T C 0.706 175.412 174.700 0.011 0.000 1.031 53 T CA 0.069 62.187 62.100 0.031 0.000 0.925 53 T CB 0.394 69.292 68.868 0.050 0.000 1.036 53 T HN 0.349 nan 8.240 nan 0.000 0.544 54 N N 2.359 121.062 118.700 0.005 0.000 2.415 54 N HA 0.427 5.167 4.740 -0.001 0.000 0.248 54 N C -0.177 175.311 175.510 -0.036 0.000 1.271 54 N CA -0.070 52.972 53.050 -0.014 0.000 0.913 54 N CB 0.714 39.192 38.487 -0.014 0.000 1.129 54 N HN 0.462 nan 8.380 nan 0.000 0.444 55 A N 1.900 124.679 122.820 -0.069 0.000 2.320 55 A HA 0.389 4.709 4.320 -0.001 0.000 0.287 55 A C 0.555 178.091 177.584 -0.080 0.000 1.181 55 A CA -0.445 51.551 52.037 -0.067 0.000 0.831 55 A CB 0.190 19.112 19.000 -0.131 0.000 1.102 55 A HN 0.614 nan 8.150 nan 0.000 0.513 56 M N 1.974 121.576 119.600 0.003 0.000 2.283 56 M HA 0.285 4.765 4.480 -0.001 0.000 0.314 56 M C 1.000 177.318 176.300 0.029 0.000 1.153 56 M CA -0.231 55.046 55.300 -0.038 0.000 1.084 56 M CB 1.337 33.847 32.600 -0.151 0.000 1.468 56 M HN 0.890 nan 8.290 nan 0.000 0.474 57 S N -0.396 115.294 115.700 -0.017 0.000 2.681 57 S HA 0.156 4.626 4.470 -0.001 0.000 0.270 57 S C 0.661 175.354 174.600 0.155 0.000 1.209 57 S CA -0.466 57.746 58.200 0.019 0.000 0.988 57 S CB 0.746 63.922 63.200 -0.039 0.000 1.006 57 S HN 0.768 nan 8.310 nan 0.000 0.558 58 D N 1.004 121.474 120.400 0.117 0.000 2.123 58 D HA -0.184 4.456 4.640 -0.001 0.000 0.196 58 D C 1.357 177.736 176.300 0.132 0.000 0.992 58 D CA 1.225 55.309 54.000 0.140 0.000 0.833 58 D CB -0.332 40.511 40.800 0.073 0.000 0.954 58 D HN 0.446 nan 8.370 nan 0.000 0.455 59 K N 0.511 120.953 120.400 0.071 0.000 2.097 59 K HA -0.097 4.222 4.320 -0.001 0.000 0.206 59 K C 2.380 178.999 176.600 0.031 0.000 1.049 59 K CA 0.904 57.219 56.287 0.047 0.000 0.933 59 K CB -0.403 32.111 32.500 0.023 0.000 0.717 59 K HN 0.424 nan 8.250 nan 0.000 0.442 60 Q N -0.752 119.043 119.800 -0.008 0.000 2.079 60 Q HA -0.144 4.195 4.340 -0.001 0.000 0.200 60 Q C 2.089 177.993 176.000 -0.161 0.000 0.974 60 Q CA 1.419 57.155 55.803 -0.112 0.000 0.840 60 Q CB -0.203 28.412 28.738 -0.206 0.000 0.898 60 Q HN 0.377 nan 8.270 nan 0.000 0.430 61 W N 0.419 121.706 121.300 -0.023 0.000 2.363 61 W HA -0.141 4.519 4.660 -0.001 0.000 0.296 61 W C 2.452 178.967 176.519 -0.007 0.000 1.212 61 W CA 1.029 58.364 57.345 -0.016 0.000 1.260 61 W CB -0.163 29.284 29.460 -0.021 0.000 1.131 61 W HN 0.174 nan 8.180 nan 0.000 0.530 62 A N 0.318 123.257 122.820 0.199 0.000 1.902 62 A HA -0.114 4.206 4.320 -0.001 0.000 0.217 62 A C 2.235 179.861 177.584 0.070 0.000 1.181 62 A CA 1.995 54.102 52.037 0.118 0.000 0.623 62 A CB -1.539 17.509 19.000 0.080 0.000 0.818 62 A HN 0.319 nan 8.150 nan 0.000 0.443 63 G N -1.133 107.686 108.800 0.031 0.000 2.432 63 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.219 63 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.219 63 G C 1.450 176.339 174.900 -0.019 0.000 1.135 63 G CA 1.140 46.243 45.100 0.005 0.000 0.767 63 G HN 0.354 nan 8.290 nan 0.000 0.550 64 M N 0.230 119.795 119.600 -0.058 0.000 2.279 64 M HA 0.094 4.573 4.480 -0.001 0.000 0.264 64 M C 2.132 178.451 176.300 0.032 0.000 1.062 64 M CA 0.853 56.105 55.300 -0.081 0.000 1.099 64 M CB -0.539 31.921 32.600 -0.234 0.000 1.394 64 M HN 0.184 nan 8.290 nan 0.000 0.426 65 M N -1.401 118.246 119.600 0.078 0.000 2.595 65 M HA 0.075 4.554 4.480 -0.001 0.000 0.248 65 M C 0.769 177.098 176.300 0.048 0.000 1.119 65 M CA 0.666 56.014 55.300 0.080 0.000 1.079 65 M CB -0.375 32.281 32.600 0.093 0.000 1.472 65 M HN 0.134 nan 8.290 nan 0.000 0.501 66 M N 0.316 119.937 119.600 0.036 0.000 2.869 66 M HA 0.300 4.779 4.480 -0.001 0.000 0.338 66 M C 0.439 176.755 176.300 0.026 0.000 1.227 66 M CA -0.135 55.183 55.300 0.029 0.000 0.946 66 M CB -0.536 32.081 32.600 0.027 0.000 1.299 66 M HN 0.026 nan 8.290 nan 0.000 0.518 67 G N 1.162 109.974 108.800 0.021 0.000 2.356 67 G HA2 0.149 4.108 3.960 -0.001 0.000 0.273 67 G HA3 0.149 4.108 3.960 -0.001 0.000 0.273 67 G C -0.459 174.453 174.900 0.021 0.000 1.213 67 G CA -0.124 44.985 45.100 0.016 0.000 0.955 67 G HN 0.322 nan 8.290 nan 0.000 0.454 68 D N 2.413 122.831 120.400 0.029 0.000 2.393 68 D HA 0.119 4.758 4.640 -0.001 0.000 0.232 68 D C 0.793 177.105 176.300 0.020 0.000 1.192 68 D CA -0.477 53.542 54.000 0.033 0.000 0.882 68 D CB 0.832 41.664 40.800 0.054 0.000 1.038 68 D HN 0.284 nan 8.370 nan 0.000 0.499 69 E N 2.022 122.226 120.200 0.006 0.000 2.403 69 E HA 0.144 4.494 4.350 -0.001 0.000 0.187 69 E C 0.342 176.924 176.600 -0.029 0.000 1.073 69 E CA -0.216 56.171 56.400 -0.022 0.000 0.888 69 E CB 0.015 29.700 29.700 -0.025 0.000 1.035 69 E HN 0.526 nan 8.360 nan 0.000 0.471 70 A N 0.463 123.286 122.820 0.005 0.000 2.531 70 A HA -0.100 4.219 4.320 -0.001 0.000 0.236 70 A C 0.812 178.399 177.584 0.005 0.000 1.062 70 A CA -0.059 51.996 52.037 0.031 0.000 0.760 70 A CB 0.070 19.106 19.000 0.060 0.000 0.995 70 A HN 0.326 nan 8.150 nan 0.000 0.501 71 Y N 1.730 121.978 120.300 -0.087 0.000 2.333 71 Y HA 0.183 4.733 4.550 -0.001 0.000 0.290 71 Y C 1.051 176.979 175.900 0.047 0.000 1.144 71 Y CA 1.722 59.755 58.100 -0.113 0.000 1.228 71 Y CB 0.064 38.481 38.460 -0.072 0.000 0.985 71 Y HN 0.823 nan 8.280 nan 0.000 0.542 72 A N -1.636 121.250 122.820 0.110 0.000 2.455 72 A HA 0.553 4.872 4.320 -0.001 0.000 0.300 72 A C 0.587 178.215 177.584 0.073 0.000 1.040 72 A CA -0.328 51.746 52.037 0.061 0.000 0.697 72 A CB 0.705 19.783 19.000 0.129 0.000 1.265 72 A HN 0.731 nan 8.150 nan 0.000 0.407 73 G N 0.778 109.604 108.800 0.043 0.000 2.147 73 G HA2 -0.061 3.898 3.960 -0.001 0.000 0.244 73 G HA3 -0.061 3.898 3.960 -0.001 0.000 0.244 73 G C 0.560 175.591 174.900 0.218 0.000 1.005 73 G CA 0.762 45.987 45.100 0.209 0.000 0.713 73 G HN 2.037 nan 8.290 nan 0.000 0.515 74 S N -0.272 115.478 115.700 0.084 0.000 2.552 74 S HA 0.263 4.732 4.470 -0.001 0.000 0.289 74 S C 1.730 176.434 174.600 0.175 0.000 1.304 74 S CA 0.530 58.795 58.200 0.108 0.000 1.063 74 S CB 0.618 63.857 63.200 0.066 0.000 0.848 74 S HN 0.301 nan 8.310 nan 0.000 0.499 75 E N 4.224 124.545 120.200 0.201 0.000 2.209 75 E HA -0.180 4.170 4.350 -0.001 0.000 0.196 75 E C 1.496 178.200 176.600 0.173 0.000 0.993 75 E CA 1.586 58.125 56.400 0.232 0.000 0.819 75 E CB -0.390 29.394 29.700 0.140 0.000 0.745 75 E HN 0.804 nan 8.360 nan 0.000 0.477 76 N N 0.018 118.790 118.700 0.119 0.000 2.216 76 N HA -0.121 4.619 4.740 -0.001 0.000 0.183 76 N C 1.646 177.179 175.510 0.038 0.000 1.017 76 N CA 0.726 53.833 53.050 0.096 0.000 0.861 76 N CB -0.295 38.233 38.487 0.067 0.000 0.986 76 N HN 0.085 nan 8.380 nan 0.000 0.428 77 F N 0.912 120.789 119.950 -0.121 0.000 2.134 77 F HA -0.160 4.367 4.527 -0.001 0.000 0.299 77 F C 1.483 177.132 175.800 -0.251 0.000 1.097 77 F CA 1.239 59.091 58.000 -0.246 0.000 1.264 77 F CB -0.410 38.347 39.000 -0.406 0.000 1.001 77 F HN -0.008 nan 8.300 nan 0.000 0.479 78 Y N -0.394 119.792 120.300 -0.190 0.000 2.293 78 Y HA -0.185 4.365 4.550 -0.001 0.000 0.291 78 Y C 2.838 178.608 175.900 -0.217 0.000 1.137 78 Y CA 1.756 59.683 58.100 -0.287 0.000 1.202 78 Y CB -1.415 37.022 38.460 -0.038 0.000 0.990 78 Y HN 0.351 nan 8.280 nan 0.000 0.537 79 H N -0.666 118.344 119.070 -0.099 0.000 2.326 79 H HA -0.170 4.386 4.556 -0.001 0.000 0.301 79 H C 2.221 177.424 175.328 -0.209 0.000 1.081 79 H CA 1.278 57.257 56.048 -0.115 0.000 1.334 79 H CB -0.165 29.555 29.762 -0.069 0.000 1.385 79 H HN 0.306 nan 8.280 nan 0.000 0.504 80 L N 1.629 122.630 121.223 -0.370 0.000 2.012 80 L HA -0.195 4.144 4.340 -0.001 0.000 0.210 80 L C 2.506 179.063 176.870 -0.521 0.000 1.073 80 L CA 2.296 56.846 54.840 -0.483 0.000 0.748 80 L CB -0.796 41.032 42.059 -0.384 0.000 0.891 80 L HN 0.439 nan 8.230 nan 0.000 0.431 81 E N -0.699 119.124 120.200 -0.628 0.000 2.051 81 E HA -0.259 4.091 4.350 -0.001 0.000 0.192 81 E C 2.348 178.747 176.600 -0.334 0.000 0.991 81 E CA 1.140 57.197 56.400 -0.571 0.000 0.799 81 E CB -0.140 29.105 29.700 -0.759 0.000 0.748 81 E HN 0.496 nan 8.360 nan 0.000 0.449 82 R N -0.234 120.131 120.500 -0.225 0.000 2.081 82 R HA -0.093 4.246 4.340 -0.001 0.000 0.235 82 R C 2.479 178.699 176.300 -0.133 0.000 1.131 82 R CA 1.870 57.898 56.100 -0.119 0.000 0.960 82 R CB -0.356 29.927 30.300 -0.030 0.000 0.856 82 R HN 0.228 nan 8.270 nan 0.000 0.436 83 T N 0.511 114.955 114.554 -0.183 0.000 2.737 83 T HA -0.082 4.268 4.350 -0.001 0.000 0.265 83 T C 1.953 176.493 174.700 -0.268 0.000 1.038 83 T CA 1.292 63.275 62.100 -0.195 0.000 1.144 83 T CB -0.087 68.610 68.868 -0.285 0.000 0.866 83 T HN 0.002 nan 8.240 nan 0.000 0.434 84 V N 1.517 121.179 119.914 -0.419 0.000 2.427 84 V HA -0.175 3.945 4.120 -0.001 0.000 0.248 84 V C 2.567 178.489 176.094 -0.286 0.000 1.051 84 V CA 1.523 63.489 62.300 -0.557 0.000 1.048 84 V CB -0.709 30.578 31.823 -0.892 0.000 0.666 84 V HN 0.496 nan 8.190 nan 0.000 0.456 85 Q N -0.053 119.622 119.800 -0.208 0.000 2.050 85 Q HA -0.272 4.067 4.340 -0.001 0.000 0.202 85 Q C 2.362 178.341 176.000 -0.035 0.000 0.980 85 Q CA 2.079 57.819 55.803 -0.105 0.000 0.840 85 Q CB -0.217 28.459 28.738 -0.104 0.000 0.898 85 Q HN 0.778 nan 8.270 nan 0.000 0.424 86 E N 0.708 120.887 120.200 -0.034 0.000 2.047 86 E HA -0.189 4.161 4.350 -0.001 0.000 0.191 86 E C 1.901 178.578 176.600 0.127 0.000 0.987 86 E CA 0.870 57.287 56.400 0.028 0.000 0.799 86 E CB 0.018 29.718 29.700 -0.001 0.000 0.752 86 E HN 0.317 nan 8.360 nan 0.000 0.449 87 L N -0.568 120.718 121.223 0.105 0.000 2.127 87 L HA -0.014 4.326 4.340 -0.001 0.000 0.203 87 L C 2.196 179.374 176.870 0.513 0.000 1.080 87 L CA 0.399 55.396 54.840 0.262 0.000 0.768 87 L CB -0.162 42.007 42.059 0.182 0.000 0.924 87 L HN 0.163 nan 8.230 nan 0.000 0.444 88 F N -0.055 119.879 119.950 -0.026 0.000 2.530 88 F HA 0.272 4.799 4.527 -0.001 0.000 0.292 88 F C 1.926 177.389 175.800 -0.561 0.000 1.109 88 F CA 0.412 58.272 58.000 -0.233 0.000 1.450 88 F CB -0.750 38.021 39.000 -0.382 0.000 1.114 88 F HN 0.173 nan 8.300 nan 0.000 0.560 89 G N 0.091 108.779 108.800 -0.186 0.000 2.143 89 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.249 89 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.249 89 G C 0.136 174.766 174.900 -0.449 0.000 0.981 89 G CA -0.261 44.623 45.100 -0.359 0.000 0.665 89 G HN 0.138 nan 8.290 nan 0.000 0.528 90 F N 0.449 120.336 119.950 -0.105 0.000 2.410 90 F HA 0.494 5.020 4.527 -0.001 0.000 0.334 90 F C 1.817 177.491 175.800 -0.209 0.000 1.134 90 F CA -0.232 57.684 58.000 -0.141 0.000 1.227 90 F CB 0.744 39.680 39.000 -0.108 0.000 1.194 90 F HN -0.095 nan 8.300 nan 0.000 0.571 91 K N 0.194 120.529 120.400 -0.108 0.000 2.097 91 K HA -0.058 4.261 4.320 -0.001 0.000 0.205 91 K C -0.065 176.203 176.600 -0.552 0.000 1.050 91 K CA 1.093 57.127 56.287 -0.421 0.000 0.938 91 K CB -0.092 31.959 32.500 -0.749 0.000 0.718 91 K HN 0.451 nan 8.250 nan 0.000 0.442 92 H N -0.992 117.938 119.070 -0.234 0.000 2.717 92 H HA 0.390 4.946 4.556 -0.001 0.000 0.366 92 H C -1.063 174.042 175.328 -0.371 0.000 1.132 92 H CA -0.882 54.812 56.048 -0.589 0.000 1.180 92 H CB 1.961 31.032 29.762 -1.152 0.000 1.678 92 H HN 0.007 nan 8.280 nan 0.000 0.537 93 I N 2.063 122.523 120.570 -0.184 0.000 2.619 93 I HA 0.400 4.569 4.170 -0.001 0.000 0.292 93 I C -1.414 174.789 176.117 0.144 0.000 1.100 93 I CA -0.851 60.419 61.300 -0.049 0.000 1.043 93 I CB 1.750 39.633 38.000 -0.194 0.000 1.239 93 I HN 0.221 nan 8.210 nan 0.000 0.420 94 V N 8.528 128.539 119.914 0.162 0.000 2.444 94 V HA 0.472 4.592 4.120 -0.001 0.000 0.294 94 V C -2.249 173.932 176.094 0.146 0.000 1.022 94 V CA -1.557 60.848 62.300 0.176 0.000 0.850 94 V CB 1.687 33.593 31.823 0.140 0.000 0.992 94 V HN 0.628 nan 8.190 nan 0.000 0.426 95 P HA 0.411 nan 4.420 nan 0.000 0.274 95 P C -0.426 176.907 177.300 0.054 0.000 1.231 95 P CA 0.009 63.190 63.100 0.134 0.000 0.790 95 P CB 0.991 32.761 31.700 0.116 0.000 0.951 96 T N -3.331 111.261 114.554 0.064 0.000 2.864 96 T HA 0.294 4.643 4.350 -0.001 0.000 0.299 96 T C 1.237 175.946 174.700 0.014 0.000 1.166 96 T CA -0.483 61.620 62.100 0.005 0.000 1.007 96 T CB 0.889 69.722 68.868 -0.059 0.000 1.219 96 T HN 0.600 nan 8.240 nan 0.000 0.506 97 H N 0.439 119.519 119.070 0.018 0.000 2.457 97 H HA 0.082 4.637 4.556 -0.001 0.000 0.294 97 H C 0.448 175.790 175.328 0.024 0.000 1.064 97 H CA 0.996 57.063 56.048 0.033 0.000 1.330 97 H CB 0.401 30.190 29.762 0.044 0.000 1.395 97 H HN 0.883 nan 8.280 nan 0.000 0.541 98 Q N -1.727 117.762 119.800 -0.519 0.000 2.854 98 Q HA 0.324 4.664 4.340 -0.001 0.000 0.328 98 Q C 0.731 176.552 176.000 -0.297 0.000 0.808 98 Q CA -0.306 55.310 55.803 -0.312 0.000 0.817 98 Q CB 0.246 28.860 28.738 -0.207 0.000 1.377 98 Q HN -0.026 nan 8.270 nan 0.000 0.497 99 G N 0.848 109.532 108.800 -0.194 0.000 2.421 99 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.216 99 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.216 99 G C 1.390 176.227 174.900 -0.106 0.000 1.171 99 G CA 1.162 46.171 45.100 -0.152 0.000 0.775 99 G HN 0.670 nan 8.290 nan 0.000 0.543 100 R N 0.405 120.872 120.500 -0.054 0.000 2.189 100 R HA 0.107 4.447 4.340 -0.001 0.000 0.223 100 R C 2.460 178.700 176.300 -0.100 0.000 1.092 100 R CA 1.303 57.424 56.100 0.036 0.000 0.989 100 R CB -0.750 29.669 30.300 0.197 0.000 0.876 100 R HN 0.236 nan 8.270 nan 0.000 0.457 101 G N 1.155 109.839 108.800 -0.193 0.000 2.402 101 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.216 101 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.216 101 G C 1.651 176.435 174.900 -0.194 0.000 1.162 101 G CA 0.658 45.652 45.100 -0.177 0.000 0.777 101 G HN 0.457 nan 8.290 nan 0.000 0.539 102 A N 0.885 123.599 122.820 -0.177 0.000 1.930 102 A HA 0.028 4.347 4.320 -0.001 0.000 0.217 102 A C 2.142 179.614 177.584 -0.187 0.000 1.175 102 A CA 1.841 53.786 52.037 -0.153 0.000 0.627 102 A CB -0.309 18.613 19.000 -0.130 0.000 0.815 102 A HN 0.455 nan 8.150 nan 0.000 0.443 103 E N -0.360 119.726 120.200 -0.190 0.000 2.072 103 E HA -0.206 4.143 4.350 -0.001 0.000 0.191 103 E C 1.984 178.349 176.600 -0.391 0.000 0.985 103 E CA 1.060 57.355 56.400 -0.175 0.000 0.801 103 E CB -0.224 29.481 29.700 0.009 0.000 0.750 103 E HN 0.678 nan 8.360 nan 0.000 0.452 104 N N 1.195 119.443 118.700 -0.754 0.000 2.069 104 N HA -0.179 4.560 4.740 -0.001 0.000 0.191 104 N C 1.687 176.955 175.510 -0.403 0.000 1.031 104 N CA 1.286 53.843 53.050 -0.821 0.000 0.852 104 N CB -0.186 37.841 38.487 -0.766 0.000 1.018 104 N HN 0.098 nan 8.380 nan 0.000 0.423 105 L N -0.460 120.578 121.223 -0.308 0.000 1.994 105 L HA -0.127 4.213 4.340 -0.001 0.000 0.208 105 L C 2.343 179.103 176.870 -0.183 0.000 1.071 105 L CA 0.838 55.562 54.840 -0.193 0.000 0.745 105 L CB -0.711 41.267 42.059 -0.135 0.000 0.892 105 L HN 0.262 nan 8.230 nan 0.000 0.431 106 L N -0.420 120.668 121.223 -0.224 0.000 2.012 106 L HA -0.205 4.135 4.340 -0.001 0.000 0.210 106 L C 2.547 179.297 176.870 -0.200 0.000 1.073 106 L CA 1.915 56.570 54.840 -0.309 0.000 0.748 106 L CB -0.550 41.263 42.059 -0.410 0.000 0.891 106 L HN 0.082 nan 8.230 nan 0.000 0.431 107 S N -0.961 114.693 115.700 -0.076 0.000 2.402 107 S HA -0.146 4.324 4.470 -0.001 0.000 0.229 107 S C 1.824 176.443 174.600 0.031 0.000 1.021 107 S CA 1.051 59.291 58.200 0.067 0.000 0.974 107 S CB -0.212 63.058 63.200 0.116 0.000 0.800 107 S HN 0.579 nan 8.310 nan 0.000 0.484 108 Q N 0.324 120.107 119.800 -0.030 0.000 2.172 108 Q HA 0.082 4.421 4.340 -0.001 0.000 0.200 108 Q C 1.954 177.951 176.000 -0.005 0.000 0.964 108 Q CA 0.807 56.603 55.803 -0.011 0.000 0.855 108 Q CB -0.196 28.529 28.738 -0.022 0.000 0.918 108 Q HN 0.486 nan 8.270 nan 0.000 0.444 109 L N -0.695 120.504 121.223 -0.040 0.000 2.179 109 L HA -0.001 4.338 4.340 -0.001 0.000 0.208 109 L C 1.922 178.788 176.870 -0.006 0.000 1.096 109 L CA 0.796 55.614 54.840 -0.038 0.000 0.779 109 L CB -0.040 41.964 42.059 -0.092 0.000 0.922 109 L HN 0.087 nan 8.230 nan 0.000 0.443 110 A N -0.969 121.855 122.820 0.006 0.000 2.431 110 A HA 0.406 4.726 4.320 -0.001 0.000 0.239 110 A C 0.648 178.372 177.584 0.233 0.000 1.230 110 A CA -0.154 51.943 52.037 0.100 0.000 0.928 110 A CB 0.228 19.191 19.000 -0.062 0.000 1.006 110 A HN 0.194 nan 8.150 nan 0.000 0.520 111 I N 0.672 121.340 120.570 0.164 0.000 2.465 111 I HA 0.287 4.456 4.170 -0.001 0.000 0.291 111 I C -0.665 175.492 176.117 0.067 0.000 1.014 111 I CA -0.567 60.812 61.300 0.131 0.000 1.093 111 I CB 2.180 40.243 38.000 0.104 0.000 1.267 111 I HN 0.002 nan 8.210 nan 0.000 0.431 112 K N 6.521 126.951 120.400 0.050 0.000 2.159 112 K HA 0.460 4.780 4.320 -0.001 0.000 0.266 112 K C -2.533 174.060 176.600 -0.012 0.000 0.975 112 K CA -1.741 54.559 56.287 0.021 0.000 0.865 112 K CB 0.940 33.456 32.500 0.026 0.000 1.087 112 K HN 0.176 nan 8.250 nan 0.000 0.446 113 P HA -0.120 nan 4.420 nan 0.000 0.261 113 P C 0.629 177.883 177.300 -0.076 0.000 1.173 113 P CA 1.176 64.246 63.100 -0.051 0.000 0.760 113 P CB 0.463 32.140 31.700 -0.038 0.000 0.783 114 G N 1.594 110.316 108.800 -0.130 0.000 2.234 114 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.235 114 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.235 114 G C 0.220 174.939 174.900 -0.302 0.000 0.997 114 G CA -0.384 44.602 45.100 -0.189 0.000 0.623 114 G HN 0.559 nan 8.290 nan 0.000 0.514 115 Q N -0.397 119.278 119.800 -0.209 0.000 2.417 115 Q HA 0.507 4.846 4.340 -0.001 0.000 0.241 115 Q C -0.495 175.306 176.000 -0.332 0.000 1.008 115 Q CA -0.166 55.528 55.803 -0.181 0.000 0.901 115 Q CB 0.574 29.292 28.738 -0.033 0.000 1.259 115 Q HN 0.443 nan 8.270 nan 0.000 0.489 116 Y N -0.269 120.002 120.300 -0.050 0.000 2.334 116 Y HA 0.339 4.889 4.550 -0.001 0.000 0.328 116 Y C -0.069 175.758 175.900 -0.122 0.000 1.130 116 Y CA -0.685 57.365 58.100 -0.083 0.000 1.163 116 Y CB 1.184 39.589 38.460 -0.091 0.000 1.207 116 Y HN 0.219 nan 8.280 nan 0.000 0.471 117 V N 3.224 123.130 119.914 -0.014 0.000 2.409 117 V HA 0.722 4.842 4.120 -0.001 0.000 0.291 117 V C -0.283 175.772 176.094 -0.065 0.000 1.020 117 V CA -0.894 61.322 62.300 -0.139 0.000 0.848 117 V CB 1.151 32.800 31.823 -0.290 0.000 0.990 117 V HN 0.875 nan 8.190 nan 0.000 0.430 118 A N 3.741 126.515 122.820 -0.076 0.000 2.317 118 A HA 0.986 5.306 4.320 -0.001 0.000 0.327 118 A C 0.214 177.797 177.584 -0.002 0.000 1.178 118 A CA 0.003 51.947 52.037 -0.155 0.000 0.817 118 A CB 1.545 20.465 19.000 -0.133 0.000 1.189 118 A HN 1.132 nan 8.150 nan 0.000 0.489 119 G N 0.649 109.458 108.800 0.014 0.000 2.695 119 G HA2 0.479 4.438 3.960 -0.001 0.000 0.290 119 G HA3 0.479 4.438 3.960 -0.001 0.000 0.290 119 G C -1.066 173.959 174.900 0.208 0.000 1.410 119 G CA -0.839 44.404 45.100 0.240 0.000 0.844 119 G HN 0.883 nan 8.290 nan 0.000 0.478 120 N N 0.992 119.794 118.700 0.171 0.000 2.605 120 N HA 0.226 4.965 4.740 -0.001 0.000 0.258 120 N C 0.890 176.495 175.510 0.158 0.000 1.156 120 N CA -0.070 53.050 53.050 0.117 0.000 1.008 120 N CB -0.046 38.461 38.487 0.033 0.000 1.354 120 N HN 0.785 nan 8.380 nan 0.000 0.509 121 M N -0.456 119.306 119.600 0.269 0.000 7.319 121 M HA -0.322 4.158 4.480 -0.001 0.000 0.173 121 M C -1.027 175.518 176.300 0.408 0.000 0.480 121 M CA 1.145 56.641 55.300 0.328 0.000 1.311 121 M CB -0.921 31.691 32.600 0.019 0.000 0.421 121 M HN 0.695 nan 8.290 nan 0.000 0.185 122 Y N -1.760 118.563 120.300 0.039 0.000 2.656 122 Y HA 0.803 5.353 4.550 -0.001 0.000 0.334 122 Y C -1.566 174.343 175.900 0.016 0.000 1.179 122 Y CA -1.603 56.441 58.100 -0.093 0.000 1.050 122 Y CB 0.897 39.001 38.460 -0.593 0.000 1.308 122 Y HN 0.500 nan 8.280 nan 0.000 0.456 123 F N 1.699 121.627 119.950 -0.036 0.000 2.458 123 F HA 0.523 5.049 4.527 -0.001 0.000 0.330 123 F C 1.200 177.082 175.800 0.135 0.000 1.082 123 F CA -0.342 57.633 58.000 -0.042 0.000 0.995 123 F CB 2.309 41.303 39.000 -0.010 0.000 1.170 123 F HN 0.808 nan 8.300 nan 0.000 0.478 124 T N 0.807 114.774 114.554 -0.979 0.000 2.624 124 T HA -0.247 4.102 4.350 -0.001 0.000 0.268 124 T C 1.940 176.482 174.700 -0.264 0.000 1.041 124 T CA 2.654 64.423 62.100 -0.551 0.000 1.159 124 T CB -0.642 67.782 68.868 -0.740 0.000 0.863 124 T HN 0.826 nan 8.240 nan 0.000 0.434 125 T N 0.561 114.985 114.554 -0.217 0.000 2.812 125 T HA -0.101 4.249 4.350 -0.001 0.000 0.264 125 T C 2.132 176.983 174.700 0.252 0.000 1.042 125 T CA 1.607 63.770 62.100 0.105 0.000 1.140 125 T CB -1.156 67.898 68.868 0.309 0.000 0.870 125 T HN 0.389 nan 8.240 nan 0.000 0.445 126 T N 1.743 116.498 114.554 0.334 0.000 2.684 126 T HA -0.084 4.265 4.350 -0.001 0.000 0.267 126 T C 2.031 176.850 174.700 0.198 0.000 1.036 126 T CA 1.482 63.767 62.100 0.308 0.000 1.148 126 T CB -0.299 68.763 68.868 0.323 0.000 0.863 126 T HN 0.450 nan 8.240 nan 0.000 0.436 127 R N -0.371 120.180 120.500 0.086 0.000 2.090 127 R HA -0.070 4.269 4.340 -0.001 0.000 0.228 127 R C 2.344 178.610 176.300 -0.057 0.000 1.110 127 R CA 0.937 56.984 56.100 -0.089 0.000 0.973 127 R CB -0.473 29.597 30.300 -0.384 0.000 0.869 127 R HN 0.484 nan 8.270 nan 0.000 0.440 128 Y N 0.824 121.037 120.300 -0.146 0.000 2.128 128 Y HA -0.307 4.242 4.550 -0.001 0.000 0.284 128 Y C 2.193 177.998 175.900 -0.157 0.000 1.154 128 Y CA 2.104 60.092 58.100 -0.187 0.000 1.149 128 Y CB -0.229 38.075 38.460 -0.260 0.000 0.976 128 Y HN 0.219 nan 8.280 nan 0.000 0.505 129 H N 0.060 119.181 119.070 0.086 0.000 2.423 129 H HA -0.140 4.415 4.556 -0.001 0.000 0.297 129 H C 2.084 177.376 175.328 -0.059 0.000 1.075 129 H CA 1.859 57.911 56.048 0.006 0.000 1.342 129 H CB -0.193 29.616 29.762 0.079 0.000 1.395 129 H HN 0.582 nan 8.280 nan 0.000 0.530 130 Q N 0.523 120.373 119.800 0.084 0.000 2.050 130 Q HA -0.136 4.203 4.340 -0.001 0.000 0.202 130 Q C 2.152 178.111 176.000 -0.068 0.000 0.980 130 Q CA 1.447 57.267 55.803 0.029 0.000 0.840 130 Q CB 0.049 28.807 28.738 0.034 0.000 0.898 130 Q HN 0.591 nan 8.270 nan 0.000 0.424 131 E N 0.652 120.762 120.200 -0.151 0.000 2.107 131 E HA -0.143 4.207 4.350 -0.001 0.000 0.191 131 E C 1.832 178.281 176.600 -0.251 0.000 0.982 131 E CA 0.606 56.890 56.400 -0.194 0.000 0.809 131 E CB -0.001 29.571 29.700 -0.215 0.000 0.756 131 E HN 0.162 nan 8.360 nan 0.000 0.459 132 K N 0.979 121.142 120.400 -0.395 0.000 2.209 132 K HA -0.082 4.237 4.320 -0.001 0.000 0.204 132 K C 1.315 177.820 176.600 -0.158 0.000 1.048 132 K CA 0.872 56.944 56.287 -0.359 0.000 0.940 132 K CB 0.136 32.337 32.500 -0.497 0.000 0.729 132 K HN 0.010 nan 8.250 nan 0.000 0.451 133 N N -0.267 118.370 118.700 -0.105 0.000 2.383 133 N HA 0.010 4.750 4.740 -0.001 0.000 0.192 133 N C 0.468 175.947 175.510 -0.051 0.000 1.141 133 N CA 0.941 53.964 53.050 -0.045 0.000 0.851 133 N CB 1.135 39.621 38.487 -0.001 0.000 0.976 133 N HN 0.457 nan 8.380 nan 0.000 0.465 134 G N 0.207 108.958 108.800 -0.083 0.000 2.159 134 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.227 134 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.227 134 G C 0.221 175.054 174.900 -0.112 0.000 0.986 134 G CA 0.088 45.135 45.100 -0.088 0.000 0.651 134 G HN 0.545 nan 8.290 nan 0.000 0.523 135 A N -0.283 122.473 122.820 -0.106 0.000 2.371 135 A HA 0.728 5.048 4.320 -0.001 0.000 0.257 135 A C 0.470 177.971 177.584 -0.139 0.000 1.089 135 A CA 0.201 52.159 52.037 -0.132 0.000 0.794 135 A CB 1.114 20.057 19.000 -0.095 0.000 1.029 135 A HN 1.144 nan 8.150 nan 0.000 0.488 136 V N 2.468 122.255 119.914 -0.212 0.000 2.394 136 V HA 0.288 4.408 4.120 -0.001 0.000 0.282 136 V C -0.218 175.905 176.094 0.050 0.000 1.031 136 V CA -0.262 61.966 62.300 -0.120 0.000 0.881 136 V CB 0.800 32.467 31.823 -0.261 0.000 0.982 136 V HN 0.736 nan 8.190 nan 0.000 0.451 137 F N 6.121 126.043 119.950 -0.046 0.000 2.412 137 F HA 0.617 5.144 4.527 -0.000 0.000 0.348 137 F C -0.157 175.660 175.800 0.027 0.000 1.102 137 F CA -0.204 57.779 58.000 -0.029 0.000 1.196 137 F CB 1.127 40.064 39.000 -0.105 0.000 1.144 137 F HN 0.249 nan 8.300 nan 0.000 0.541 138 V N 5.506 124.800 119.914 -1.032 0.000 2.525 138 V HA 0.185 4.304 4.120 -0.001 0.000 0.299 138 V C -0.867 174.584 176.094 -1.071 0.000 1.034 138 V CA -1.005 60.835 62.300 -0.766 0.000 0.863 138 V CB 1.449 33.052 31.823 -0.367 0.000 0.999 138 V HN 0.653 nan 8.190 nan 0.000 0.423 139 D N 4.559 124.561 120.400 -0.664 0.000 2.339 139 D HA 0.265 4.904 4.640 -0.001 0.000 0.256 139 D C 0.704 176.939 176.300 -0.109 0.000 1.214 139 D CA -0.096 53.776 54.000 -0.213 0.000 0.877 139 D CB 1.093 41.981 40.800 0.147 0.000 1.111 139 D HN 0.643 nan 8.370 nan 0.000 0.478 140 I N 1.781 122.314 120.570 -0.062 0.000 3.936 140 I HA 0.268 4.438 4.170 -0.001 0.000 0.330 140 I C 0.384 176.509 176.117 0.014 0.000 1.509 140 I CA -0.660 60.617 61.300 -0.038 0.000 1.126 140 I CB 0.573 38.534 38.000 -0.064 0.000 1.115 140 I HN 0.028 nan 8.210 nan 0.000 0.424 141 V N 3.683 123.635 119.914 0.063 0.000 2.999 141 V HA 0.106 4.225 4.120 -0.001 0.000 0.307 141 V C 0.965 177.096 176.094 0.062 0.000 1.084 141 V CA -0.121 62.213 62.300 0.056 0.000 1.155 141 V CB 0.621 32.474 31.823 0.049 0.000 0.975 141 V HN 0.723 nan 8.190 nan 0.000 0.490 142 R N 3.817 124.337 120.500 0.033 0.000 2.640 142 R HA 0.074 4.414 4.340 -0.001 0.000 0.270 142 R C 0.393 176.742 176.300 0.082 0.000 1.024 142 R CA -0.184 55.938 56.100 0.036 0.000 1.085 142 R CB 0.082 30.391 30.300 0.014 0.000 0.963 142 R HN 0.668 nan 8.270 nan 0.000 0.426 143 D N 2.545 122.994 120.400 0.082 0.000 2.190 143 D HA -0.175 4.464 4.640 -0.001 0.000 0.200 143 D C 1.270 177.644 176.300 0.123 0.000 0.992 143 D CA 1.661 55.733 54.000 0.121 0.000 0.854 143 D CB -0.003 40.826 40.800 0.048 0.000 0.936 143 D HN 0.654 nan 8.370 nan 0.000 0.462 144 E N 0.756 120.990 120.200 0.056 0.000 2.160 144 E HA -0.138 4.212 4.350 -0.001 0.000 0.195 144 E C 2.054 178.652 176.600 -0.003 0.000 0.991 144 E CA 1.158 57.572 56.400 0.024 0.000 0.810 144 E CB -0.305 29.396 29.700 0.002 0.000 0.742 144 E HN 0.279 nan 8.360 nan 0.000 0.466 145 A N 0.773 123.573 122.820 -0.033 0.000 1.986 145 A HA -0.236 4.084 4.320 -0.001 0.000 0.220 145 A C 1.580 179.034 177.584 -0.216 0.000 1.171 145 A CA 1.550 53.501 52.037 -0.143 0.000 0.640 145 A CB -0.656 18.226 19.000 -0.196 0.000 0.811 145 A HN 0.346 nan 8.150 nan 0.000 0.451 146 H N -1.133 117.919 119.070 -0.030 0.000 2.551 146 H HA 0.010 4.565 4.556 -0.001 0.000 0.266 146 H C -0.281 175.029 175.328 -0.031 0.000 0.977 146 H CA 0.710 56.742 56.048 -0.027 0.000 1.163 146 H CB 0.170 29.928 29.762 -0.008 0.000 1.381 146 H HN 0.428 nan 8.280 nan 0.000 0.581 147 D N 0.642 121.071 120.400 0.047 0.000 2.428 147 D HA 0.204 4.843 4.640 -0.001 0.000 0.221 147 D C 0.891 177.177 176.300 -0.024 0.000 1.123 147 D CA -0.288 53.722 54.000 0.016 0.000 0.869 147 D CB 0.943 41.752 40.800 0.014 0.000 1.032 147 D HN 0.129 nan 8.370 nan 0.000 0.506 148 A N 2.762 125.564 122.820 -0.030 0.000 2.206 148 A HA 0.167 4.486 4.320 -0.001 0.000 0.211 148 A C 1.740 179.298 177.584 -0.043 0.000 1.158 148 A CA 0.910 52.912 52.037 -0.058 0.000 0.761 148 A CB 0.072 19.035 19.000 -0.063 0.000 0.801 148 A HN 0.564 nan 8.150 nan 0.000 0.473 149 G N -1.315 107.470 108.800 -0.025 0.000 3.020 149 G HA2 0.360 4.320 3.960 -0.001 0.000 0.217 149 G HA3 0.360 4.320 3.960 -0.001 0.000 0.217 149 G C 0.245 175.131 174.900 -0.022 0.000 1.144 149 G CA -0.143 44.946 45.100 -0.019 0.000 0.760 149 G HN 0.356 nan 8.290 nan 0.000 0.548 150 L N 1.471 122.678 121.223 -0.027 0.000 2.325 150 L HA 0.402 4.741 4.340 -0.001 0.000 0.284 150 L C -0.082 176.766 176.870 -0.038 0.000 1.089 150 L CA -0.725 54.099 54.840 -0.027 0.000 0.836 150 L CB 0.504 42.550 42.059 -0.022 0.000 1.184 150 L HN 0.049 nan 8.230 nan 0.000 0.444 151 N N 5.741 124.422 118.700 -0.032 0.000 2.868 151 N HA 0.390 5.130 4.740 -0.001 0.000 0.252 151 N C -0.803 174.681 175.510 -0.043 0.000 1.130 151 N CA -0.298 52.728 53.050 -0.039 0.000 1.026 151 N CB -0.038 38.432 38.487 -0.027 0.000 1.335 151 N HN 0.626 nan 8.380 nan 0.000 0.516 152 I N -1.173 119.361 120.570 -0.059 0.000 2.892 152 I HA 0.815 4.984 4.170 -0.001 0.000 0.306 152 I C -0.237 175.817 176.117 -0.106 0.000 1.078 152 I CA -1.488 59.777 61.300 -0.058 0.000 1.032 152 I CB 1.902 39.882 38.000 -0.033 0.000 1.229 152 I HN 0.119 nan 8.210 nan 0.000 0.435 153 A N 3.083 125.839 122.820 -0.107 0.000 2.304 153 A HA 0.637 4.956 4.320 -0.001 0.000 0.271 153 A C -0.089 177.398 177.584 -0.161 0.000 1.091 153 A CA -0.353 51.534 52.037 -0.250 0.000 0.812 153 A CB -0.380 18.475 19.000 -0.241 0.000 1.056 153 A HN 0.912 nan 8.150 nan 0.000 0.489 154 F N -0.843 119.026 119.950 -0.136 0.000 2.943 154 F HA -0.226 4.301 4.527 -0.001 0.000 0.258 154 F C 1.430 177.151 175.800 -0.131 0.000 0.995 154 F CA 1.078 58.992 58.000 -0.144 0.000 0.896 154 F CB -1.215 37.721 39.000 -0.107 0.000 0.821 154 F HN 0.798 nan 8.300 nan 0.000 0.828 155 K N 0.547 120.899 120.400 -0.079 0.000 2.442 155 K HA -0.033 4.287 4.320 -0.001 0.000 0.198 155 K C 2.107 178.665 176.600 -0.069 0.000 1.042 155 K CA 0.927 57.167 56.287 -0.078 0.000 0.958 155 K CB -0.249 32.172 32.500 -0.130 0.000 0.766 155 K HN 0.577 nan 8.250 nan 0.000 0.474 156 G N 0.449 109.213 108.800 -0.060 0.000 2.920 156 G HA2 -0.090 3.870 3.960 -0.001 0.000 0.208 156 G HA3 -0.090 3.870 3.960 -0.001 0.000 0.208 156 G C -0.192 174.686 174.900 -0.036 0.000 1.159 156 G CA -0.189 44.876 45.100 -0.058 0.000 0.784 156 G HN 0.201 nan 8.290 nan 0.000 0.535 157 D N 0.359 120.750 120.400 -0.014 0.000 2.488 157 D HA 0.116 4.756 4.640 -0.001 0.000 0.238 157 D C 0.734 177.019 176.300 -0.026 0.000 1.138 157 D CA 0.110 54.094 54.000 -0.027 0.000 0.873 157 D CB 1.204 41.994 40.800 -0.017 0.000 1.183 157 D HN 0.068 nan 8.370 nan 0.000 0.458 158 I N 1.760 122.310 120.570 -0.034 0.000 2.634 158 I HA -0.065 4.104 4.170 -0.001 0.000 0.284 158 I C 0.834 176.939 176.117 -0.021 0.000 1.124 158 I CA -0.026 61.262 61.300 -0.020 0.000 1.417 158 I CB 0.572 38.559 38.000 -0.021 0.000 1.396 158 I HN 0.214 nan 8.210 nan 0.000 0.571 159 D N 6.593 126.985 120.400 -0.013 0.000 2.352 159 D HA 0.051 4.690 4.640 -0.001 0.000 0.245 159 D C 0.946 177.231 176.300 -0.024 0.000 1.224 159 D CA -0.222 53.769 54.000 -0.016 0.000 0.879 159 D CB 0.997 41.791 40.800 -0.009 0.000 1.057 159 D HN 0.310 nan 8.370 nan 0.000 0.491 160 L N 4.105 125.312 121.223 -0.026 0.000 2.127 160 L HA -0.174 4.165 4.340 -0.001 0.000 0.211 160 L C 2.085 178.938 176.870 -0.028 0.000 1.089 160 L CA 1.411 56.236 54.840 -0.026 0.000 0.757 160 L CB -0.588 41.456 42.059 -0.024 0.000 0.899 160 L HN 0.495 nan 8.230 nan 0.000 0.434 161 K N -0.015 120.369 120.400 -0.028 0.000 2.057 161 K HA -0.182 4.137 4.320 -0.001 0.000 0.207 161 K C 2.055 178.628 176.600 -0.045 0.000 1.049 161 K CA 1.107 57.375 56.287 -0.032 0.000 0.931 161 K CB -0.084 32.400 32.500 -0.026 0.000 0.714 161 K HN 0.334 nan 8.250 nan 0.000 0.440 162 K N 0.786 121.158 120.400 -0.047 0.000 2.057 162 K HA -0.144 4.176 4.320 -0.001 0.000 0.207 162 K C 2.142 178.692 176.600 -0.082 0.000 1.049 162 K CA 0.896 57.145 56.287 -0.064 0.000 0.931 162 K CB -0.229 32.237 32.500 -0.057 0.000 0.714 162 K HN 0.006 nan 8.250 nan 0.000 0.440 163 L N 1.852 123.035 121.223 -0.068 0.000 1.989 163 L HA -0.235 4.105 4.340 -0.001 0.000 0.211 163 L C 2.442 179.256 176.870 -0.093 0.000 1.071 163 L CA 1.873 56.668 54.840 -0.074 0.000 0.749 163 L CB -0.753 41.280 42.059 -0.045 0.000 0.890 163 L HN 0.113 nan 8.230 nan 0.000 0.431 164 Q N -0.035 119.721 119.800 -0.073 0.000 2.096 164 Q HA -0.266 4.074 4.340 -0.001 0.000 0.204 164 Q C 2.377 178.318 176.000 -0.098 0.000 0.982 164 Q CA 2.182 57.938 55.803 -0.078 0.000 0.850 164 Q CB -0.325 28.389 28.738 -0.040 0.000 0.901 164 Q HN 0.528 nan 8.270 nan 0.000 0.422 165 K N -0.630 119.715 120.400 -0.091 0.000 2.026 165 K HA -0.169 4.150 4.320 -0.001 0.000 0.208 165 K C 1.993 178.512 176.600 -0.135 0.000 1.048 165 K CA 1.314 57.542 56.287 -0.098 0.000 0.929 165 K CB -0.320 32.126 32.500 -0.090 0.000 0.713 165 K HN 0.298 nan 8.250 nan 0.000 0.439 166 L N 1.738 122.865 121.223 -0.161 0.000 2.012 166 L HA -0.184 4.156 4.340 -0.001 0.000 0.210 166 L C 2.038 178.782 176.870 -0.211 0.000 1.073 166 L CA 1.613 56.321 54.840 -0.220 0.000 0.748 166 L CB -0.354 41.569 42.059 -0.227 0.000 0.891 166 L HN 0.218 nan 8.230 nan 0.000 0.431 167 I N -0.413 120.040 120.570 -0.195 0.000 2.208 167 I HA -0.300 3.869 4.170 -0.001 0.000 0.245 167 I C 1.995 178.005 176.117 -0.177 0.000 1.097 167 I CA 1.436 62.600 61.300 -0.227 0.000 1.363 167 I CB -0.517 37.254 38.000 -0.383 0.000 1.051 167 I HN 0.308 nan 8.210 nan 0.000 0.413 168 D N 0.511 120.825 120.400 -0.143 0.000 2.117 168 D HA -0.147 4.492 4.640 -0.001 0.000 0.198 168 D C 2.141 178.389 176.300 -0.085 0.000 0.982 168 D CA 1.207 55.150 54.000 -0.094 0.000 0.828 168 D CB -0.136 40.621 40.800 -0.071 0.000 0.967 168 D HN 0.419 nan 8.370 nan 0.000 0.464 169 E N -0.181 119.952 120.200 -0.111 0.000 2.170 169 E HA -0.038 4.311 4.350 -0.001 0.000 0.191 169 E C 1.623 178.158 176.600 -0.109 0.000 0.981 169 E CA 0.624 56.960 56.400 -0.106 0.000 0.830 169 E CB 0.337 29.961 29.700 -0.128 0.000 0.775 169 E HN 0.020 nan 8.360 nan 0.000 0.470 170 K N -0.513 119.799 120.400 -0.146 0.000 2.365 170 K HA 0.189 4.509 4.320 -0.001 0.000 0.195 170 K C 0.592 177.171 176.600 -0.034 0.000 1.079 170 K CA 0.714 56.932 56.287 -0.115 0.000 0.979 170 K CB 1.171 33.500 32.500 -0.286 0.000 0.929 170 K HN 0.165 nan 8.250 nan 0.000 0.523 171 G N 0.726 109.493 108.800 -0.056 0.000 2.907 171 G HA2 -0.045 3.914 3.960 -0.001 0.000 0.686 171 G HA3 -0.045 3.914 3.960 -0.001 0.000 0.686 171 G C 0.703 175.595 174.900 -0.014 0.000 1.115 171 G CA -0.167 44.919 45.100 -0.023 0.000 0.760 171 G HN 0.180 nan 8.290 nan 0.000 0.620 172 A N 1.426 124.236 122.820 -0.017 0.000 1.908 172 A HA -0.041 4.279 4.320 -0.001 0.000 0.218 172 A C 2.286 179.904 177.584 0.056 0.000 1.181 172 A CA 2.287 54.329 52.037 0.009 0.000 0.627 172 A CB -0.345 18.693 19.000 0.063 0.000 0.818 172 A HN 1.527 nan 8.150 nan 0.000 0.445 173 E N 0.213 120.450 120.200 0.062 0.000 2.265 173 E HA -0.194 4.156 4.350 -0.001 0.000 0.196 173 E C 0.499 177.146 176.600 0.078 0.000 0.996 173 E CA 1.278 57.720 56.400 0.070 0.000 0.832 173 E CB -0.595 29.141 29.700 0.060 0.000 0.756 173 E HN 0.604 nan 8.360 nan 0.000 0.491 174 N N 0.513 119.265 118.700 0.087 0.000 2.280 174 N HA 0.184 4.924 4.740 -0.001 0.000 0.192 174 N C -0.055 175.559 175.510 0.175 0.000 1.109 174 N CA 0.113 53.238 53.050 0.125 0.000 0.855 174 N CB 0.663 39.248 38.487 0.163 0.000 0.974 174 N HN 0.240 nan 8.380 nan 0.000 0.482 175 I N 0.752 121.401 120.570 0.131 0.000 2.330 175 I HA 0.214 4.384 4.170 -0.001 0.000 0.289 175 I C 1.258 177.452 176.117 0.129 0.000 1.001 175 I CA -0.482 60.896 61.300 0.129 0.000 1.193 175 I CB 1.771 39.816 38.000 0.076 0.000 1.345 175 I HN -0.101 nan 8.210 nan 0.000 0.461 176 A N 7.099 129.989 122.820 0.116 0.000 1.855 176 A HA -0.018 4.302 4.320 -0.001 0.000 0.215 176 A C 0.454 178.269 177.584 0.384 0.000 1.191 176 A CA 1.654 53.812 52.037 0.201 0.000 0.613 176 A CB -0.139 18.942 19.000 0.136 0.000 0.829 176 A HN 0.787 nan 8.150 nan 0.000 0.442 177 Y N -4.681 115.730 120.300 0.185 0.000 2.814 177 Y HA 0.623 5.173 4.550 -0.001 0.000 0.348 177 Y C -1.306 174.701 175.900 0.179 0.000 1.245 177 Y CA -2.077 56.144 58.100 0.202 0.000 1.086 177 Y CB 0.453 39.142 38.460 0.381 0.000 1.373 177 Y HN -0.069 nan 8.280 nan 0.000 0.451 178 I N 2.660 123.458 120.570 0.381 0.000 2.354 178 I HA 0.375 4.544 4.170 -0.001 0.000 0.292 178 I C -0.171 176.215 176.117 0.447 0.000 0.989 178 I CA -1.304 60.155 61.300 0.266 0.000 1.188 178 I CB 0.811 38.916 38.000 0.175 0.000 1.342 178 I HN 0.889 nan 8.210 nan 0.000 0.457 179 C N 6.218 125.750 119.300 0.386 0.000 2.251 179 C HA 0.707 5.167 4.460 -0.001 0.000 0.323 179 C C 0.013 175.170 174.990 0.278 0.000 1.241 179 C CA -1.058 58.230 59.018 0.451 0.000 1.601 179 C CB -0.035 27.992 27.740 0.479 0.000 2.251 179 C HN 0.756 nan 8.230 nan 0.000 0.488 180 L N 4.265 125.617 121.223 0.214 0.000 2.280 180 L HA 0.719 5.058 4.340 -0.001 0.000 0.287 180 L C 0.319 177.136 176.870 -0.089 0.000 1.023 180 L CA -0.129 54.704 54.840 -0.012 0.000 0.819 180 L CB 1.103 43.037 42.059 -0.207 0.000 1.212 180 L HN 0.940 nan 8.230 nan 0.000 0.420 181 A N 5.240 128.038 122.820 -0.037 0.000 2.301 181 A HA 0.663 4.983 4.320 -0.001 0.000 0.312 181 A C -0.698 176.825 177.584 -0.101 0.000 1.182 181 A CA -0.470 51.552 52.037 -0.024 0.000 0.826 181 A CB 1.197 20.216 19.000 0.033 0.000 1.134 181 A HN 0.678 nan 8.150 nan 0.000 0.501 182 V N 1.295 121.156 119.914 -0.088 0.000 2.483 182 V HA 0.716 4.835 4.120 -0.001 0.000 0.297 182 V C 0.316 176.402 176.094 -0.014 0.000 1.027 182 V CA -0.051 62.204 62.300 -0.076 0.000 0.855 182 V CB 0.310 32.056 31.823 -0.128 0.000 0.995 182 V HN 1.101 nan 8.190 nan 0.000 0.424 183 T N 1.918 116.471 114.554 -0.001 0.000 2.773 183 T HA 0.471 4.820 4.350 -0.001 0.000 0.337 183 T C 0.243 174.918 174.700 -0.041 0.000 1.086 183 T CA -0.326 61.767 62.100 -0.011 0.000 0.998 183 T CB 0.975 69.864 68.868 0.033 0.000 1.281 183 T HN 0.812 nan 8.240 nan 0.000 0.525 184 V N 2.673 122.560 119.914 -0.046 0.000 2.304 184 V HA 0.237 4.356 4.120 -0.001 0.000 0.269 184 V C 1.410 177.484 176.094 -0.034 0.000 1.036 184 V CA -0.693 61.577 62.300 -0.051 0.000 0.840 184 V CB 0.076 31.856 31.823 -0.072 0.000 1.036 184 V HN 0.870 nan 8.190 nan 0.000 0.466 185 N N 4.020 122.711 118.700 -0.014 0.000 2.084 185 N HA -0.148 4.592 4.740 -0.001 0.000 0.190 185 N C 1.562 177.099 175.510 0.045 0.000 1.030 185 N CA 1.583 54.678 53.050 0.076 0.000 0.849 185 N CB -0.085 38.428 38.487 0.043 0.000 1.012 185 N HN 0.554 nan 8.380 nan 0.000 0.423 186 L N 0.674 121.858 121.223 -0.064 0.000 2.191 186 L HA 0.087 4.426 4.340 -0.001 0.000 0.212 186 L C 1.779 178.489 176.870 -0.267 0.000 1.103 186 L CA 1.506 56.237 54.840 -0.181 0.000 0.769 186 L CB -0.860 41.016 42.059 -0.304 0.000 0.908 186 L HN 0.229 nan 8.230 nan 0.000 0.438 187 A N -1.604 121.070 122.820 -0.243 0.000 2.251 187 A HA 0.483 4.802 4.320 -0.001 0.000 0.209 187 A C 1.539 178.922 177.584 -0.335 0.000 1.187 187 A CA 0.530 52.399 52.037 -0.279 0.000 0.823 187 A CB -0.628 18.236 19.000 -0.227 0.000 0.846 187 A HN 0.685 nan 8.150 nan 0.000 0.486 188 G N -2.552 105.996 108.800 -0.420 0.000 2.154 188 G HA2 0.284 4.243 3.960 -0.001 0.000 0.186 188 G HA3 0.284 4.243 3.960 -0.001 0.000 0.186 188 G C 1.119 176.040 174.900 0.034 0.000 1.000 188 G CA 0.330 45.116 45.100 -0.524 0.000 0.664 188 G HN 2.069 nan 8.290 nan 0.000 0.513 189 G N -0.944 107.948 108.800 0.153 0.000 2.255 189 G HA2 -0.007 3.953 3.960 -0.001 0.000 0.239 189 G HA3 -0.007 3.953 3.960 -0.001 0.000 0.239 189 G C -0.058 174.862 174.900 0.035 0.000 1.083 189 G CA 0.481 45.755 45.100 0.291 0.000 0.826 189 G HN 0.942 nan 8.290 nan 0.000 0.493 190 Q N 0.231 119.979 119.800 -0.087 0.000 2.243 190 Q HA 0.461 4.801 4.340 -0.001 0.000 0.252 190 Q C -2.030 173.842 176.000 -0.214 0.000 0.909 190 Q CA -1.749 53.920 55.803 -0.224 0.000 0.922 190 Q CB 2.118 30.737 28.738 -0.198 0.000 1.215 190 Q HN 0.412 nan 8.270 nan 0.000 0.427 191 P HA 0.245 nan 4.420 nan 0.000 0.278 191 P C -0.595 176.746 177.300 0.067 0.000 1.258 191 P CA -0.426 62.591 63.100 -0.138 0.000 0.811 191 P CB 1.049 32.597 31.700 -0.253 0.000 1.063 192 V N 0.906 120.883 119.914 0.105 0.000 2.581 192 V HA 0.310 4.430 4.120 -0.001 0.000 0.303 192 V C 0.766 176.814 176.094 -0.077 0.000 1.041 192 V CA -0.486 61.832 62.300 0.031 0.000 0.907 192 V CB 1.544 33.305 31.823 -0.103 0.000 0.994 192 V HN 0.737 nan 8.190 nan 0.000 0.442 193 S N 3.906 119.389 115.700 -0.361 0.000 2.601 193 S HA 0.325 4.794 4.470 -0.001 0.000 0.271 193 S C 0.900 175.200 174.600 -0.499 0.000 1.305 193 S CA -0.422 57.257 58.200 -0.869 0.000 1.022 193 S CB 1.128 63.650 63.200 -1.131 0.000 0.940 193 S HN 0.654 nan 8.310 nan 0.000 0.525 194 M N 2.640 121.915 119.600 -0.542 0.000 2.108 194 M HA -0.035 4.445 4.480 -0.001 0.000 0.261 194 M C 2.162 178.311 176.300 -0.252 0.000 1.066 194 M CA 2.200 57.301 55.300 -0.331 0.000 1.107 194 M CB -1.345 31.011 32.600 -0.407 0.000 1.356 194 M HN 0.982 nan 8.290 nan 0.000 0.406 195 A N -0.136 122.540 122.820 -0.240 0.000 1.917 195 A HA -0.253 4.066 4.320 -0.001 0.000 0.219 195 A C 2.160 179.617 177.584 -0.213 0.000 1.182 195 A CA 2.226 54.154 52.037 -0.181 0.000 0.633 195 A CB -1.333 17.584 19.000 -0.138 0.000 0.819 195 A HN 0.761 nan 8.150 nan 0.000 0.448 196 N N -0.930 117.636 118.700 -0.225 0.000 2.142 196 N HA -0.113 4.626 4.740 -0.001 0.000 0.186 196 N C 1.905 177.305 175.510 -0.184 0.000 1.023 196 N CA 1.518 54.461 53.050 -0.178 0.000 0.852 196 N CB -0.163 38.229 38.487 -0.158 0.000 0.998 196 N HN 0.543 nan 8.380 nan 0.000 0.424 197 M N 0.440 119.911 119.600 -0.216 0.000 2.159 197 M HA -0.131 4.348 4.480 -0.001 0.000 0.263 197 M C 2.414 178.482 176.300 -0.386 0.000 1.063 197 M CA 1.188 56.391 55.300 -0.162 0.000 1.110 197 M CB -0.213 32.380 32.600 -0.012 0.000 1.374 197 M HN 0.131 nan 8.290 nan 0.000 0.411 198 R N 0.596 120.659 120.500 -0.729 0.000 2.092 198 R HA -0.087 4.252 4.340 -0.001 0.000 0.231 198 R C 2.071 178.154 176.300 -0.361 0.000 1.119 198 R CA 1.484 57.026 56.100 -0.931 0.000 0.970 198 R CB -0.200 29.585 30.300 -0.858 0.000 0.864 198 R HN 0.326 nan 8.270 nan 0.000 0.440 199 A N 0.533 123.211 122.820 -0.236 0.000 1.898 199 A HA -0.069 4.251 4.320 -0.001 0.000 0.216 199 A C 2.251 179.790 177.584 -0.075 0.000 1.181 199 A CA 1.413 53.375 52.037 -0.124 0.000 0.620 199 A CB -0.474 18.466 19.000 -0.099 0.000 0.819 199 A HN 0.217 nan 8.150 nan 0.000 0.442 200 V N 0.164 120.035 119.914 -0.071 0.000 2.343 200 V HA -0.241 3.878 4.120 -0.001 0.000 0.247 200 V C 2.675 178.781 176.094 0.021 0.000 1.051 200 V CA 2.364 64.657 62.300 -0.011 0.000 1.036 200 V CB -0.810 31.017 31.823 0.008 0.000 0.654 200 V HN 0.693 nan 8.190 nan 0.000 0.451 201 R N 0.859 121.364 120.500 0.009 0.000 2.091 201 R HA -0.183 4.156 4.340 -0.001 0.000 0.238 201 R C 2.094 178.421 176.300 0.045 0.000 1.136 201 R CA 2.033 58.172 56.100 0.064 0.000 0.959 201 R CB -0.483 29.902 30.300 0.141 0.000 0.856 201 R HN 0.633 nan 8.270 nan 0.000 0.437 202 E N -0.222 119.982 120.200 0.006 0.000 2.072 202 E HA -0.177 4.172 4.350 -0.001 0.000 0.191 202 E C 1.882 178.497 176.600 0.025 0.000 0.985 202 E CA 1.267 57.674 56.400 0.012 0.000 0.801 202 E CB -0.214 29.479 29.700 -0.012 0.000 0.750 202 E HN 0.228 nan 8.360 nan 0.000 0.452 203 L N 1.237 122.483 121.223 0.038 0.000 2.072 203 L HA -0.139 4.201 4.340 -0.001 0.000 0.205 203 L C 2.554 179.522 176.870 0.164 0.000 1.079 203 L CA 2.227 57.122 54.840 0.092 0.000 0.752 203 L CB -0.797 41.310 42.059 0.079 0.000 0.906 203 L HN 0.196 nan 8.230 nan 0.000 0.436 204 T N -2.955 111.668 114.554 0.116 0.000 2.737 204 T HA -0.144 4.205 4.350 -0.001 0.000 0.265 204 T C 1.961 176.729 174.700 0.113 0.000 1.038 204 T CA 1.580 63.756 62.100 0.127 0.000 1.144 204 T CB -1.126 67.795 68.868 0.088 0.000 0.866 204 T HN 0.460 nan 8.240 nan 0.000 0.434 205 E N 1.884 122.125 120.200 0.069 0.000 2.097 205 E HA 0.021 4.370 4.350 -0.001 0.000 0.196 205 E C 2.411 179.016 176.600 0.009 0.000 1.000 205 E CA 1.799 58.224 56.400 0.041 0.000 0.804 205 E CB -1.351 28.369 29.700 0.034 0.000 0.740 205 E HN 0.919 nan 8.360 nan 0.000 0.454 206 A N -0.321 122.479 122.820 -0.033 0.000 2.070 206 A HA -0.134 4.185 4.320 -0.001 0.000 0.220 206 A C 1.905 179.321 177.584 -0.280 0.000 1.159 206 A CA 1.448 53.383 52.037 -0.169 0.000 0.656 206 A CB -0.429 18.420 19.000 -0.251 0.000 0.800 206 A HN 0.676 nan 8.150 nan 0.000 0.453 207 H N -1.733 117.348 119.070 0.018 0.000 2.652 207 H HA 0.257 4.812 4.556 -0.001 0.000 0.274 207 H C 1.518 176.863 175.328 0.028 0.000 1.021 207 H CA 0.483 56.543 56.048 0.020 0.000 1.187 207 H CB 0.284 30.056 29.762 0.018 0.000 1.505 207 H HN 0.588 nan 8.280 nan 0.000 0.530 208 G N 1.896 110.761 108.800 0.108 0.000 2.160 208 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.251 208 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.251 208 G C 0.166 175.124 174.900 0.097 0.000 1.008 208 G CA 0.183 45.334 45.100 0.085 0.000 0.724 208 G HN 0.334 nan 8.290 nan 0.000 0.514 209 I N 0.615 121.252 120.570 0.111 0.000 2.365 209 I HA 0.279 4.449 4.170 -0.001 0.000 0.291 209 I C 0.891 177.047 176.117 0.066 0.000 1.004 209 I CA -0.638 60.724 61.300 0.104 0.000 1.311 209 I CB 1.047 39.111 38.000 0.106 0.000 1.401 209 I HN -0.040 nan 8.210 nan 0.000 0.491 210 K N 4.917 125.352 120.400 0.057 0.000 2.202 210 K HA 0.523 4.843 4.320 -0.001 0.000 0.264 210 K C -0.890 175.630 176.600 -0.133 0.000 1.010 210 K CA -0.540 55.682 56.287 -0.108 0.000 0.940 210 K CB 1.628 34.037 32.500 -0.151 0.000 0.983 210 K HN 0.293 nan 8.250 nan 0.000 0.475 211 V N 3.628 123.322 119.914 -0.367 0.000 2.483 211 V HA 0.375 4.495 4.120 -0.001 0.000 0.297 211 V C -1.144 174.714 176.094 -0.393 0.000 1.027 211 V CA -0.828 61.389 62.300 -0.139 0.000 0.855 211 V CB 0.776 32.638 31.823 0.065 0.000 0.995 211 V HN 0.525 nan 8.190 nan 0.000 0.424 212 F N 3.678 123.772 119.950 0.241 0.000 2.482 212 F HA 0.660 5.187 4.527 -0.001 0.000 0.331 212 F C -0.320 175.723 175.800 0.405 0.000 1.115 212 F CA -0.877 57.213 58.000 0.151 0.000 0.955 212 F CB 1.535 40.436 39.000 -0.165 0.000 1.136 212 F HN 0.320 nan 8.300 nan 0.000 0.452 213 Y N 1.221 121.712 120.300 0.318 0.000 2.310 213 Y HA 0.215 4.765 4.550 -0.001 0.000 0.326 213 Y C 0.269 176.312 175.900 0.239 0.000 1.151 213 Y CA -1.493 56.777 58.100 0.282 0.000 1.195 213 Y CB 0.817 39.496 38.460 0.365 0.000 1.210 213 Y HN 0.415 nan 8.280 nan 0.000 0.483 214 D N 2.143 122.730 120.400 0.311 0.000 2.456 214 D HA 0.337 4.977 4.640 -0.001 0.000 0.219 214 D C 0.181 176.587 176.300 0.177 0.000 1.126 214 D CA -0.116 54.003 54.000 0.197 0.000 0.890 214 D CB 0.775 41.661 40.800 0.142 0.000 1.025 214 D HN 0.607 nan 8.370 nan 0.000 0.511 215 A N 3.137 126.097 122.820 0.234 0.000 2.337 215 A HA 0.068 4.388 4.320 -0.001 0.000 0.227 215 A C 1.896 179.588 177.584 0.179 0.000 1.259 215 A CA -0.008 52.219 52.037 0.316 0.000 0.870 215 A CB -0.167 19.142 19.000 0.514 0.000 0.927 215 A HN 0.549 nan 8.150 nan 0.000 0.497 216 T N 0.574 115.158 114.554 0.051 0.000 2.685 216 T HA -0.173 4.176 4.350 -0.001 0.000 0.268 216 T C 1.347 176.056 174.700 0.014 0.000 1.034 216 T CA 1.657 63.744 62.100 -0.023 0.000 1.149 216 T CB -0.168 68.624 68.868 -0.128 0.000 0.860 216 T HN 0.572 nan 8.240 nan 0.000 0.449 217 R N 0.600 121.110 120.500 0.016 0.000 2.865 217 R HA 0.242 4.582 4.340 -0.001 0.000 0.370 217 R C 1.759 178.124 176.300 0.109 0.000 1.168 217 R CA -0.213 55.914 56.100 0.046 0.000 1.058 217 R CB -0.273 30.010 30.300 -0.029 0.000 1.419 217 R HN 0.542 nan 8.270 nan 0.000 0.580 218 C N -2.605 116.788 119.300 0.153 0.000 2.432 218 C HA 0.041 4.500 4.460 -0.001 0.000 0.282 218 C C 2.055 177.143 174.990 0.164 0.000 1.388 218 C CA -0.165 58.935 59.018 0.137 0.000 1.777 218 C CB -0.706 27.152 27.740 0.197 0.000 1.882 218 C HN 0.239 nan 8.230 nan 0.000 0.520 219 V N 1.306 121.352 119.914 0.220 0.000 2.446 219 V HA -0.113 4.007 4.120 -0.001 0.000 0.244 219 V C 2.729 178.951 176.094 0.214 0.000 1.039 219 V CA 2.018 64.462 62.300 0.239 0.000 1.045 219 V CB -0.863 31.135 31.823 0.292 0.000 0.681 219 V HN 0.513 nan 8.190 nan 0.000 0.459 220 E N 0.785 121.102 120.200 0.194 0.000 2.086 220 E HA -0.338 4.011 4.350 -0.001 0.000 0.200 220 E C 2.057 178.857 176.600 0.333 0.000 1.012 220 E CA 1.990 58.515 56.400 0.210 0.000 0.812 220 E CB -0.354 29.486 29.700 0.233 0.000 0.743 220 E HN 0.650 nan 8.360 nan 0.000 0.453 221 N N 0.139 119.018 118.700 0.297 0.000 2.069 221 N HA -0.198 4.541 4.740 -0.001 0.000 0.191 221 N C 1.682 177.344 175.510 0.254 0.000 1.031 221 N CA 1.654 54.883 53.050 0.298 0.000 0.852 221 N CB -0.102 38.463 38.487 0.129 0.000 1.018 221 N HN 0.189 nan 8.380 nan 0.000 0.423 222 A N -0.831 122.093 122.820 0.173 0.000 1.969 222 A HA -0.154 4.165 4.320 -0.001 0.000 0.218 222 A C 2.072 179.742 177.584 0.143 0.000 1.169 222 A CA 1.183 53.296 52.037 0.127 0.000 0.635 222 A CB -1.074 18.008 19.000 0.137 0.000 0.810 222 A HN 0.611 nan 8.150 nan 0.000 0.445 223 Y N -0.389 119.958 120.300 0.079 0.000 2.145 223 Y HA -0.229 4.321 4.550 -0.001 0.000 0.286 223 Y C 1.872 177.764 175.900 -0.013 0.000 1.145 223 Y CA 1.874 59.969 58.100 -0.009 0.000 1.148 223 Y CB -0.559 37.789 38.460 -0.187 0.000 0.981 223 Y HN 0.277 nan 8.280 nan 0.000 0.507 224 F N -0.007 119.905 119.950 -0.063 0.000 2.126 224 F HA -0.256 4.270 4.527 -0.001 0.000 0.299 224 F C 2.343 178.141 175.800 -0.003 0.000 1.096 224 F CA 1.789 59.719 58.000 -0.118 0.000 1.255 224 F CB -0.765 38.208 39.000 -0.046 0.000 0.997 224 F HN 0.053 nan 8.300 nan 0.000 0.479 225 I N -0.227 120.503 120.570 0.266 0.000 2.179 225 I HA -0.323 3.847 4.170 -0.001 0.000 0.242 225 I C 2.492 178.634 176.117 0.042 0.000 1.088 225 I CA 1.432 62.805 61.300 0.121 0.000 1.357 225 I CB -0.469 37.395 38.000 -0.226 0.000 1.051 225 I HN 0.055 nan 8.210 nan 0.000 0.409 226 K N 1.026 121.421 120.400 -0.008 0.000 2.044 226 K HA -0.284 4.036 4.320 -0.001 0.000 0.210 226 K C 2.141 178.723 176.600 -0.030 0.000 1.049 226 K CA 2.002 58.305 56.287 0.026 0.000 0.927 226 K CB -0.114 32.406 32.500 0.034 0.000 0.713 226 K HN 0.279 nan 8.250 nan 0.000 0.443 227 E N -0.405 119.653 120.200 -0.236 0.000 2.107 227 E HA -0.176 4.174 4.350 -0.001 0.000 0.191 227 E C 1.485 178.083 176.600 -0.004 0.000 0.982 227 E CA 1.186 57.469 56.400 -0.196 0.000 0.809 227 E CB 0.278 29.702 29.700 -0.460 0.000 0.756 227 E HN 0.427 nan 8.360 nan 0.000 0.459 228 Q N -0.630 119.222 119.800 0.088 0.000 2.211 228 Q HA 0.146 4.486 4.340 -0.001 0.000 0.242 228 Q C -0.243 175.952 176.000 0.325 0.000 0.825 228 Q CA -0.155 55.746 55.803 0.164 0.000 0.951 228 Q CB 1.149 29.910 28.738 0.038 0.000 1.130 228 Q HN 0.048 nan 8.270 nan 0.000 0.496 229 E N 1.896 122.315 120.200 0.364 0.000 2.167 229 E HA 0.116 4.465 4.350 -0.001 0.000 0.284 229 E C -0.785 176.021 176.600 0.344 0.000 1.016 229 E CA -0.210 56.368 56.400 0.297 0.000 0.817 229 E CB 0.746 30.424 29.700 -0.036 0.000 1.080 229 E HN 0.054 nan 8.360 nan 0.000 0.397 230 Q N 2.253 122.198 119.800 0.242 0.000 2.274 230 Q HA 0.156 4.496 4.340 -0.001 0.000 0.280 230 Q C 0.712 176.789 176.000 0.129 0.000 1.047 230 Q CA 1.205 57.104 55.803 0.159 0.000 0.907 230 Q CB 0.743 29.537 28.738 0.093 0.000 1.171 230 Q HN 0.977 nan 8.270 nan 0.000 0.381 231 G N 2.202 111.011 108.800 0.015 0.000 2.176 231 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.232 231 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.232 231 G C 0.120 174.759 174.900 -0.436 0.000 0.986 231 G CA -0.269 44.704 45.100 -0.212 0.000 0.643 231 G HN 0.630 nan 8.290 nan 0.000 0.522 232 F N 1.436 121.390 119.950 0.007 0.000 2.639 232 F HA 0.253 4.780 4.527 -0.001 0.000 0.302 232 F C 2.087 177.887 175.800 -0.001 0.000 1.097 232 F CA 0.455 58.460 58.000 0.009 0.000 1.294 232 F CB 0.501 39.513 39.000 0.020 0.000 1.027 232 F HN 0.294 nan 8.300 nan 0.000 0.550 233 E N 0.555 120.804 120.200 0.081 0.000 2.285 233 E HA -0.150 4.200 4.350 -0.001 0.000 0.194 233 E C 0.917 177.512 176.600 -0.010 0.000 0.997 233 E CA 0.998 57.420 56.400 0.037 0.000 0.845 233 E CB -0.571 29.143 29.700 0.023 0.000 0.782 233 E HN 0.452 nan 8.360 nan 0.000 0.491 234 N N 1.140 119.827 118.700 -0.021 0.000 2.314 234 N HA -0.007 4.732 4.740 -0.001 0.000 0.200 234 N C -0.121 175.380 175.510 -0.015 0.000 1.135 234 N CA -0.093 52.937 53.050 -0.032 0.000 0.835 234 N CB 0.218 38.679 38.487 -0.042 0.000 0.989 234 N HN -0.131 nan 8.380 nan 0.000 0.478 235 K N 0.784 121.198 120.400 0.023 0.000 2.138 235 K HA 0.268 4.588 4.320 -0.001 0.000 0.263 235 K C 0.163 176.810 176.600 0.078 0.000 0.965 235 K CA -0.458 55.869 56.287 0.066 0.000 0.868 235 K CB 1.820 34.414 32.500 0.156 0.000 1.083 235 K HN 0.304 nan 8.250 nan 0.000 0.443 236 S N 1.816 117.567 115.700 0.085 0.000 2.632 236 S HA 0.230 4.700 4.470 -0.001 0.000 0.267 236 S C 1.630 176.329 174.600 0.165 0.000 1.276 236 S CA -0.737 57.527 58.200 0.107 0.000 0.998 236 S CB 0.550 63.808 63.200 0.097 0.000 0.953 236 S HN 0.406 nan 8.310 nan 0.000 0.547 237 I N 1.268 121.970 120.570 0.220 0.000 2.208 237 I HA -0.207 3.962 4.170 -0.001 0.000 0.245 237 I C 2.872 179.117 176.117 0.215 0.000 1.097 237 I CA 1.941 63.388 61.300 0.245 0.000 1.363 237 I CB -2.301 35.879 38.000 0.301 0.000 1.051 237 I HN 0.883 nan 8.210 nan 0.000 0.413 238 A N 0.522 123.461 122.820 0.198 0.000 1.883 238 A HA -0.239 4.080 4.320 -0.001 0.000 0.217 238 A C 2.282 179.974 177.584 0.179 0.000 1.186 238 A CA 1.874 54.026 52.037 0.191 0.000 0.624 238 A CB -0.706 18.382 19.000 0.147 0.000 0.822 238 A HN 0.488 nan 8.150 nan 0.000 0.444 239 E N -0.509 119.775 120.200 0.141 0.000 2.077 239 E HA -0.148 4.202 4.350 -0.001 0.000 0.193 239 E C 1.893 178.596 176.600 0.171 0.000 0.989 239 E CA 1.228 57.703 56.400 0.126 0.000 0.800 239 E CB -0.275 29.484 29.700 0.098 0.000 0.746 239 E HN 0.719 nan 8.360 nan 0.000 0.452 240 I N 0.342 121.019 120.570 0.178 0.000 2.142 240 I HA -0.262 3.907 4.170 -0.001 0.000 0.240 240 I C 2.332 178.506 176.117 0.095 0.000 1.078 240 I CA 0.775 62.167 61.300 0.154 0.000 1.343 240 I CB -0.246 37.833 38.000 0.131 0.000 1.046 240 I HN -0.008 nan 8.210 nan 0.000 0.405 241 V N 0.437 120.429 119.914 0.131 0.000 2.332 241 V HA -0.368 3.751 4.120 -0.001 0.000 0.248 241 V C 2.493 178.661 176.094 0.123 0.000 1.055 241 V CA 2.509 64.875 62.300 0.109 0.000 1.038 241 V CB -0.922 31.061 31.823 0.265 0.000 0.651 241 V HN 0.506 nan 8.190 nan 0.000 0.450 242 H N -0.144 118.985 119.070 0.098 0.000 2.357 242 H HA -0.160 4.395 4.556 -0.001 0.000 0.301 242 H C 2.375 177.661 175.328 -0.070 0.000 1.082 242 H CA 2.034 58.115 56.048 0.055 0.000 1.342 242 H CB 0.110 29.898 29.762 0.043 0.000 1.389 242 H HN 0.541 nan 8.280 nan 0.000 0.511 243 E N -0.018 120.219 120.200 0.063 0.000 2.047 243 E HA -0.203 4.146 4.350 -0.001 0.000 0.191 243 E C 2.118 178.567 176.600 -0.252 0.000 0.987 243 E CA 1.255 57.599 56.400 -0.093 0.000 0.799 243 E CB -0.009 29.735 29.700 0.074 0.000 0.752 243 E HN 0.526 nan 8.360 nan 0.000 0.449 244 M N -0.196 119.322 119.600 -0.137 0.000 2.110 244 M HA -0.217 4.262 4.480 -0.001 0.000 0.257 244 M C 1.998 178.140 176.300 -0.263 0.000 1.071 244 M CA 1.763 56.979 55.300 -0.141 0.000 1.096 244 M CB -0.509 31.868 32.600 -0.371 0.000 1.300 244 M HN 0.147 nan 8.290 nan 0.000 0.411 245 F N 0.415 120.203 119.950 -0.270 0.000 2.546 245 F HA -0.103 4.423 4.527 -0.001 0.000 0.298 245 F C 2.796 178.212 175.800 -0.639 0.000 1.120 245 F CA 1.191 58.878 58.000 -0.521 0.000 1.456 245 F CB -1.094 37.459 39.000 -0.746 0.000 1.088 245 F HN 0.277 nan 8.300 nan 0.000 0.572 246 S N -1.060 114.337 115.700 -0.506 0.000 2.474 246 S HA -0.195 4.275 4.470 -0.001 0.000 0.235 246 S C 1.277 175.603 174.600 -0.455 0.000 0.997 246 S CA 0.775 58.645 58.200 -0.551 0.000 0.949 246 S CB -0.858 61.966 63.200 -0.627 0.000 0.766 246 S HN 0.409 nan 8.310 nan 0.000 0.517 247 Y N 1.932 122.161 120.300 -0.119 0.000 2.493 247 Y HA 0.677 5.227 4.550 -0.000 0.000 0.275 247 Y C 0.970 176.808 175.900 -0.105 0.000 1.183 247 Y CA -0.747 57.321 58.100 -0.052 0.000 1.258 247 Y CB -0.486 37.998 38.460 0.041 0.000 1.108 247 Y HN 0.445 nan 8.280 nan 0.000 0.521 248 A N -0.568 122.177 122.820 -0.124 0.000 2.384 248 A HA 0.492 4.811 4.320 -0.001 0.000 0.312 248 A C 0.338 177.933 177.584 0.018 0.000 1.113 248 A CA -0.597 51.335 52.037 -0.174 0.000 0.779 248 A CB 1.048 19.710 19.000 -0.564 0.000 1.307 248 A HN 0.163 nan 8.150 nan 0.000 0.436 249 D N 0.054 120.363 120.400 -0.152 0.000 2.348 249 D HA 0.313 4.953 4.640 -0.001 0.000 0.211 249 D C 0.828 177.109 176.300 -0.030 0.000 0.998 249 D CA 1.670 55.577 54.000 -0.155 0.000 0.873 249 D CB 0.790 41.305 40.800 -0.474 0.000 0.925 249 D HN 0.851 nan 8.370 nan 0.000 0.524 250 G N -0.314 108.430 108.800 -0.093 0.000 2.325 250 G HA2 0.388 4.348 3.960 -0.001 0.000 0.295 250 G HA3 0.388 4.348 3.960 -0.001 0.000 0.295 250 G C -1.546 173.184 174.900 -0.282 0.000 1.274 250 G CA -0.172 44.655 45.100 -0.454 0.000 0.857 250 G HN 0.276 nan 8.290 nan 0.000 0.499 251 C N -1.452 117.646 119.300 -0.338 0.000 3.311 251 C HA 0.943 5.402 4.460 -0.001 0.000 0.325 251 C C -0.053 174.907 174.990 -0.050 0.000 1.352 251 C CA 0.043 59.047 59.018 -0.025 0.000 1.308 251 C CB 1.185 28.974 27.740 0.081 0.000 1.619 251 C HN 1.746 nan 8.230 nan 0.000 0.469 252 T N 0.284 114.847 114.554 0.015 0.000 2.797 252 T HA 0.686 5.036 4.350 -0.001 0.000 0.279 252 T C -0.736 173.907 174.700 -0.095 0.000 0.991 252 T CA -0.378 61.686 62.100 -0.060 0.000 0.979 252 T CB 1.433 70.272 68.868 -0.048 0.000 0.943 252 T HN 1.145 nan 8.240 nan 0.000 0.444 253 M N 2.560 121.978 119.600 -0.303 0.000 2.457 253 M HA 0.498 4.977 4.480 -0.001 0.000 0.300 253 M C -0.803 175.248 176.300 -0.416 0.000 1.141 253 M CA -0.667 54.399 55.300 -0.391 0.000 0.901 253 M CB 2.383 34.600 32.600 -0.638 0.000 1.687 253 M HN 0.759 nan 8.290 nan 0.000 0.449 254 S N 2.364 117.911 115.700 -0.255 0.000 2.404 254 S HA 0.422 4.891 4.470 -0.001 0.000 0.309 254 S C 1.056 175.556 174.600 -0.167 0.000 1.076 254 S CA -0.087 57.993 58.200 -0.200 0.000 1.095 254 S CB 0.602 63.712 63.200 -0.149 0.000 0.972 254 S HN 0.930 nan 8.310 nan 0.000 0.484 255 G N 4.218 112.919 108.800 -0.164 0.000 2.471 255 G HA2 -0.124 3.835 3.960 -0.001 0.000 0.219 255 G HA3 -0.124 3.835 3.960 -0.001 0.000 0.219 255 G C 1.243 176.123 174.900 -0.032 0.000 1.125 255 G CA 0.340 45.400 45.100 -0.068 0.000 0.775 255 G HN 0.749 nan 8.290 nan 0.000 0.548 256 K N -0.266 120.108 120.400 -0.042 0.000 2.442 256 K HA -0.029 4.291 4.320 -0.001 0.000 0.198 256 K C 1.863 178.456 176.600 -0.011 0.000 1.044 256 K CA 0.743 57.017 56.287 -0.021 0.000 0.948 256 K CB 0.088 32.579 32.500 -0.016 0.000 0.762 256 K HN 0.157 nan 8.250 nan 0.000 0.472 257 K N 0.454 120.843 120.400 -0.018 0.000 2.878 257 K HA 0.047 4.366 4.320 -0.001 0.000 0.204 257 K C 1.227 177.855 176.600 0.048 0.000 1.093 257 K CA 0.632 56.922 56.287 0.005 0.000 1.250 257 K CB -0.257 32.223 32.500 -0.034 0.000 1.692 257 K HN -0.191 nan 8.250 nan 0.000 0.470 258 D N -0.125 120.321 120.400 0.076 0.000 2.363 258 D HA -0.016 4.624 4.640 -0.001 0.000 0.226 258 D C 0.446 176.822 176.300 0.128 0.000 1.020 258 D CA 0.458 54.542 54.000 0.140 0.000 0.892 258 D CB -0.063 40.852 40.800 0.191 0.000 0.900 258 D HN 0.162 nan 8.370 nan 0.000 0.531 259 C N 0.012 119.359 119.300 0.078 0.000 2.613 259 C HA 0.235 4.694 4.460 -0.001 0.000 0.273 259 C C 1.348 176.327 174.990 -0.019 0.000 1.304 259 C CA -0.330 58.716 59.018 0.045 0.000 1.702 259 C CB -1.465 26.310 27.740 0.058 0.000 1.792 259 C HN 0.406 nan 8.230 nan 0.000 0.588 260 L N -0.078 121.133 121.223 -0.020 0.000 3.717 260 L HA -0.177 4.163 4.340 -0.001 0.000 0.411 260 L C 0.160 176.981 176.870 -0.081 0.000 1.233 260 L CA 0.093 54.893 54.840 -0.066 0.000 0.917 260 L CB -1.968 39.997 42.059 -0.157 0.000 1.902 260 L HN 0.438 nan 8.230 nan 0.000 0.894 261 V N -5.349 114.531 119.914 -0.057 0.000 3.155 261 V HA 0.483 4.603 4.120 -0.001 0.000 0.313 261 V C 0.845 176.912 176.094 -0.045 0.000 1.162 261 V CA -0.141 62.114 62.300 -0.073 0.000 1.048 261 V CB 1.913 33.692 31.823 -0.074 0.000 1.092 261 V HN 0.195 nan 8.190 nan 0.000 0.447 262 N N -0.073 118.597 118.700 -0.050 0.000 2.325 262 N HA 0.449 5.188 4.740 -0.001 0.000 0.182 262 N C -0.378 175.134 175.510 0.003 0.000 1.088 262 N CA 0.414 53.454 53.050 -0.017 0.000 0.879 262 N CB 0.716 39.193 38.487 -0.017 0.000 0.983 262 N HN 0.642 nan 8.380 nan 0.000 0.471 263 I N -1.057 119.511 120.570 -0.004 0.000 2.882 263 I HA 0.556 4.725 4.170 -0.001 0.000 0.298 263 I C -1.325 174.800 176.117 0.014 0.000 1.462 263 I CA -0.131 61.184 61.300 0.024 0.000 1.000 263 I CB 1.793 39.821 38.000 0.046 0.000 1.340 263 I HN 0.060 nan 8.210 nan 0.000 0.462 264 G N 2.880 111.694 108.800 0.023 0.000 2.453 264 G HA2 0.616 4.576 3.960 -0.001 0.000 0.665 264 G HA3 0.616 4.576 3.960 -0.001 0.000 0.665 264 G C -0.971 173.914 174.900 -0.024 0.000 1.411 264 G CA -0.109 45.005 45.100 0.023 0.000 0.889 264 G HN 1.598 nan 8.290 nan 0.000 0.651 265 G N -0.806 107.989 108.800 -0.007 0.000 2.548 265 G HA2 1.103 5.063 3.960 -0.001 0.000 0.301 265 G HA3 1.103 5.063 3.960 -0.001 0.000 0.301 265 G C -1.064 173.851 174.900 0.025 0.000 1.349 265 G CA 0.427 45.448 45.100 -0.132 0.000 0.792 265 G HN 2.219 nan 8.290 nan 0.000 0.481 266 F N -2.215 117.700 119.950 -0.058 0.000 2.769 266 F HA 0.748 5.275 4.527 -0.001 0.000 0.313 266 F C -2.057 173.704 175.800 -0.064 0.000 1.146 266 F CA -1.398 56.568 58.000 -0.057 0.000 0.934 266 F CB 1.334 40.297 39.000 -0.061 0.000 1.283 266 F HN 0.675 nan 8.300 nan 0.000 0.443 267 L N 2.161 123.509 121.223 0.209 0.000 2.322 267 L HA 0.878 5.218 4.340 -0.001 0.000 0.281 267 L C -1.228 175.692 176.870 0.083 0.000 1.014 267 L CA -0.324 54.557 54.840 0.069 0.000 0.815 267 L CB 1.499 43.549 42.059 -0.016 0.000 1.247 267 L HN 0.978 nan 8.230 nan 0.000 0.421 268 C N 6.230 125.495 119.300 -0.058 0.000 2.614 268 C HA 0.933 5.393 4.460 -0.001 0.000 0.320 268 C C -0.144 174.642 174.990 -0.339 0.000 1.200 268 C CA -0.826 58.062 59.018 -0.217 0.000 1.700 268 C CB 1.484 28.963 27.740 -0.435 0.000 2.275 268 C HN 0.931 nan 8.230 nan 0.000 0.492 269 M N 1.674 121.155 119.600 -0.197 0.000 2.682 269 M HA 0.473 4.952 4.480 -0.001 0.000 0.272 269 M C -1.276 175.064 176.300 0.067 0.000 1.232 269 M CA -0.158 55.112 55.300 -0.051 0.000 0.849 269 M CB 1.478 34.136 32.600 0.097 0.000 1.695 269 M HN 0.485 nan 8.290 nan 0.000 0.481 270 N N 0.597 119.378 118.700 0.134 0.000 2.415 270 N HA 0.073 4.813 4.740 -0.001 0.000 0.174 270 N C -0.691 174.906 175.510 0.145 0.000 1.048 270 N CA 0.460 53.564 53.050 0.089 0.000 0.895 270 N CB 0.310 38.861 38.487 0.106 0.000 1.036 270 N HN 0.832 nan 8.380 nan 0.000 0.449 271 D N 1.057 121.586 120.400 0.215 0.000 2.343 271 D HA 0.043 4.683 4.640 -0.001 0.000 0.255 271 D C 0.550 177.042 176.300 0.319 0.000 1.187 271 D CA -0.184 53.950 54.000 0.223 0.000 0.875 271 D CB 0.868 41.778 40.800 0.184 0.000 1.136 271 D HN -0.085 nan 8.370 nan 0.000 0.469 272 D N 2.808 123.394 120.400 0.310 0.000 2.104 272 D HA -0.206 4.433 4.640 -0.001 0.000 0.194 272 D C 1.495 177.898 176.300 0.171 0.000 0.994 272 D CA 0.995 55.173 54.000 0.296 0.000 0.830 272 D CB -0.032 40.913 40.800 0.241 0.000 0.959 272 D HN 0.732 nan 8.370 nan 0.000 0.452 273 E N -0.035 120.242 120.200 0.130 0.000 2.077 273 E HA -0.160 4.190 4.350 -0.001 0.000 0.193 273 E C 2.109 178.750 176.600 0.069 0.000 0.989 273 E CA 0.616 57.061 56.400 0.075 0.000 0.800 273 E CB -0.106 29.634 29.700 0.067 0.000 0.746 273 E HN 0.162 nan 8.360 nan 0.000 0.452 274 M N 0.013 119.681 119.600 0.113 0.000 2.117 274 M HA -0.142 4.337 4.480 -0.001 0.000 0.262 274 M C 2.032 178.403 176.300 0.118 0.000 1.065 274 M CA 1.255 56.615 55.300 0.101 0.000 1.114 274 M CB -0.195 32.481 32.600 0.126 0.000 1.361 274 M HN 0.238 nan 8.290 nan 0.000 0.408 275 F N 0.269 120.201 119.950 -0.030 0.000 2.095 275 F HA -0.215 4.311 4.527 -0.001 0.000 0.298 275 F C 2.630 178.358 175.800 -0.120 0.000 1.104 275 F CA 1.926 59.858 58.000 -0.114 0.000 1.232 275 F CB -1.111 37.672 39.000 -0.361 0.000 0.987 275 F HN 0.159 nan 8.300 nan 0.000 0.475 276 S N -0.531 115.024 115.700 -0.242 0.000 2.359 276 S HA -0.187 4.282 4.470 -0.001 0.000 0.224 276 S C 2.275 176.749 174.600 -0.210 0.000 1.035 276 S CA 1.778 59.783 58.200 -0.326 0.000 1.018 276 S CB -0.629 62.463 63.200 -0.179 0.000 0.876 276 S HN 0.524 nan 8.310 nan 0.000 0.448 277 S N 1.533 117.172 115.700 -0.102 0.000 2.382 277 S HA 0.015 4.485 4.470 -0.001 0.000 0.228 277 S C 2.205 176.763 174.600 -0.070 0.000 1.027 277 S CA 0.986 59.147 58.200 -0.066 0.000 0.991 277 S CB -0.673 62.512 63.200 -0.025 0.000 0.823 277 S HN 0.688 nan 8.310 nan 0.000 0.469 278 A N 1.955 124.737 122.820 -0.063 0.000 1.933 278 A HA -0.125 4.195 4.320 -0.001 0.000 0.218 278 A C 2.072 179.605 177.584 -0.084 0.000 1.175 278 A CA 1.430 53.441 52.037 -0.044 0.000 0.628 278 A CB -0.414 18.602 19.000 0.027 0.000 0.814 278 A HN 0.439 nan 8.150 nan 0.000 0.444 279 K N -0.324 119.965 120.400 -0.184 0.000 2.148 279 K HA -0.119 4.200 4.320 -0.001 0.000 0.204 279 K C 1.820 178.326 176.600 -0.157 0.000 1.050 279 K CA 1.383 57.536 56.287 -0.224 0.000 0.942 279 K CB -0.142 32.119 32.500 -0.398 0.000 0.724 279 K HN 0.626 nan 8.250 nan 0.000 0.446 280 E N 0.445 120.567 120.200 -0.131 0.000 2.204 280 E HA -0.175 4.174 4.350 -0.001 0.000 0.194 280 E C 1.697 178.265 176.600 -0.053 0.000 0.989 280 E CA 0.740 57.087 56.400 -0.087 0.000 0.824 280 E CB 0.087 29.745 29.700 -0.071 0.000 0.756 280 E HN 0.093 nan 8.360 nan 0.000 0.477 281 L N -0.022 121.183 121.223 -0.030 0.000 2.298 281 L HA 0.008 4.348 4.340 -0.001 0.000 0.209 281 L C 2.101 179.007 176.870 0.060 0.000 1.084 281 L CA 0.644 55.506 54.840 0.036 0.000 0.816 281 L CB 0.084 42.180 42.059 0.063 0.000 0.967 281 L HN -0.050 nan 8.230 nan 0.000 0.460 282 V N -0.209 119.701 119.914 -0.006 0.000 2.392 282 V HA -0.228 3.891 4.120 -0.001 0.000 0.249 282 V C 2.491 178.554 176.094 -0.051 0.000 1.059 282 V CA 2.118 64.404 62.300 -0.023 0.000 1.051 282 V CB -0.142 31.626 31.823 -0.092 0.000 0.658 282 V HN 0.413 nan 8.190 nan 0.000 0.455 283 V N -0.763 119.101 119.914 -0.083 0.000 2.759 283 V HA -0.103 4.016 4.120 -0.001 0.000 0.256 283 V C 2.426 178.471 176.094 -0.081 0.000 1.080 283 V CA 2.126 64.372 62.300 -0.091 0.000 1.101 283 V CB -0.891 30.888 31.823 -0.074 0.000 0.698 283 V HN 0.474 nan 8.190 nan 0.000 0.477 284 V N -0.484 119.365 119.914 -0.109 0.000 2.488 284 V HA -0.090 4.030 4.120 -0.001 0.000 0.246 284 V C 2.144 178.014 176.094 -0.372 0.000 1.046 284 V CA 1.889 64.022 62.300 -0.277 0.000 1.053 284 V CB -0.540 31.045 31.823 -0.397 0.000 0.679 284 V HN 0.538 nan 8.190 nan 0.000 0.458 285 Y N -0.582 119.710 120.300 -0.014 0.000 2.535 285 Y HA 0.407 4.957 4.550 -0.001 0.000 0.264 285 Y C 2.514 178.421 175.900 0.011 0.000 1.087 285 Y CA 0.605 58.709 58.100 0.008 0.000 1.285 285 Y CB 0.535 39.005 38.460 0.015 0.000 1.200 285 Y HN 0.225 nan 8.280 nan 0.000 0.514 286 E N -0.917 119.352 120.200 0.115 0.000 2.419 286 E HA 0.453 4.803 4.350 -0.001 0.000 0.197 286 E C 1.011 177.555 176.600 -0.092 0.000 0.920 286 E CA 1.029 57.459 56.400 0.051 0.000 1.085 286 E CB 0.747 30.464 29.700 0.027 0.000 1.084 286 E HN 0.294 nan 8.360 nan 0.000 0.490 287 G N 0.714 109.356 108.800 -0.264 0.000 2.351 287 G HA2 0.148 4.107 3.960 -0.001 0.000 0.279 287 G HA3 0.148 4.107 3.960 -0.001 0.000 0.279 287 G C -0.890 173.582 174.900 -0.713 0.000 1.297 287 G CA -0.745 43.979 45.100 -0.627 0.000 0.886 287 G HN -0.102 nan 8.290 nan 0.000 0.493 288 M N 0.940 119.893 119.600 -1.078 0.000 2.226 288 M HA 0.229 4.709 4.480 -0.001 0.000 0.324 288 M C -1.353 174.613 176.300 -0.557 0.000 1.112 288 M CA -1.708 53.238 55.300 -0.589 0.000 1.176 288 M CB 0.532 32.863 32.600 -0.449 0.000 1.430 288 M HN 0.193 nan 8.290 nan 0.000 0.462 289 P HA -0.099 nan 4.420 nan 0.000 0.222 289 P C 0.562 177.426 177.300 -0.728 0.000 1.142 289 P CA 1.176 64.037 63.100 -0.399 0.000 0.788 289 P CB 0.081 31.612 31.700 -0.282 0.000 0.767 290 S N -2.980 112.239 115.700 -0.801 0.000 2.575 290 S HA 0.174 4.643 4.470 -0.001 0.000 0.237 290 S C 0.827 175.122 174.600 -0.508 0.000 0.975 290 S CA -0.429 57.040 58.200 -1.219 0.000 0.960 290 S CB -0.997 61.647 63.200 -0.927 0.000 0.822 290 S HN 0.363 nan 8.310 nan 0.000 0.472 291 Y N -1.971 118.077 120.300 -0.421 0.000 2.476 291 Y HA 0.520 5.070 4.550 -0.001 0.000 0.281 291 Y C 1.115 176.938 175.900 -0.129 0.000 1.126 291 Y CA -0.122 57.843 58.100 -0.224 0.000 1.084 291 Y CB -0.252 38.071 38.460 -0.229 0.000 1.339 291 Y HN 0.214 nan 8.280 nan 0.000 0.556 292 G N 1.320 109.671 108.800 -0.748 0.000 2.305 292 G HA2 0.092 4.052 3.960 -0.001 0.000 0.287 292 G HA3 0.092 4.052 3.960 -0.001 0.000 0.287 292 G C 1.261 176.077 174.900 -0.139 0.000 1.036 292 G CA 1.065 45.934 45.100 -0.384 0.000 0.887 292 G HN 1.893 nan 8.290 nan 0.000 0.505 293 G N -2.243 106.501 108.800 -0.093 0.000 2.143 293 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.249 293 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.249 293 G C 0.244 175.294 174.900 0.251 0.000 0.981 293 G CA 0.537 45.757 45.100 0.200 0.000 0.665 293 G HN 1.359 nan 8.290 nan 0.000 0.528 294 L N 0.277 121.671 121.223 0.286 0.000 2.334 294 L HA 0.805 5.145 4.340 -0.001 0.000 0.273 294 L C 0.994 177.951 176.870 0.145 0.000 1.013 294 L CA -0.778 54.173 54.840 0.184 0.000 0.816 294 L CB 1.858 43.997 42.059 0.134 0.000 1.278 294 L HN 0.278 nan 8.230 nan 0.000 0.431 295 A N 1.390 124.243 122.820 0.054 0.000 2.483 295 A HA 0.346 4.665 4.320 -0.001 0.000 0.238 295 A C 1.326 178.917 177.584 0.012 0.000 1.070 295 A CA 0.418 52.455 52.037 -0.001 0.000 0.770 295 A CB 0.364 19.359 19.000 -0.009 0.000 1.008 295 A HN 0.993 nan 8.150 nan 0.000 0.497 296 G N 1.349 110.146 108.800 -0.004 0.000 2.469 296 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.219 296 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.219 296 G C 1.496 176.401 174.900 0.008 0.000 1.150 296 G CA 1.215 46.325 45.100 0.017 0.000 0.763 296 G HN 0.978 nan 8.290 nan 0.000 0.561 297 R N 0.067 120.562 120.500 -0.009 0.000 2.152 297 R HA 0.008 4.348 4.340 -0.001 0.000 0.232 297 R C 1.578 177.841 176.300 -0.061 0.000 1.117 297 R CA 1.669 57.749 56.100 -0.032 0.000 0.981 297 R CB -0.408 29.867 30.300 -0.041 0.000 0.870 297 R HN 0.195 nan 8.270 nan 0.000 0.451 298 D N 0.849 121.223 120.400 -0.044 0.000 2.213 298 D HA -0.007 4.633 4.640 -0.001 0.000 0.205 298 D C 2.039 178.317 176.300 -0.037 0.000 0.961 298 D CA 1.052 55.020 54.000 -0.053 0.000 0.853 298 D CB -0.028 40.758 40.800 -0.023 0.000 0.967 298 D HN 0.317 nan 8.370 nan 0.000 0.496 299 M N 0.478 120.073 119.600 -0.008 0.000 2.159 299 M HA -0.158 4.321 4.480 -0.001 0.000 0.263 299 M C 2.124 178.378 176.300 -0.077 0.000 1.063 299 M CA 1.137 56.427 55.300 -0.018 0.000 1.110 299 M CB -0.063 32.556 32.600 0.032 0.000 1.374 299 M HN -0.142 nan 8.290 nan 0.000 0.411 300 E N 0.852 121.023 120.200 -0.047 0.000 2.047 300 E HA -0.114 4.235 4.350 -0.001 0.000 0.191 300 E C 1.907 178.455 176.600 -0.087 0.000 0.987 300 E CA 1.834 58.214 56.400 -0.034 0.000 0.799 300 E CB -0.176 29.537 29.700 0.022 0.000 0.752 300 E HN 0.381 nan 8.360 nan 0.000 0.449 301 A N 0.543 123.295 122.820 -0.113 0.000 1.908 301 A HA -0.215 4.105 4.320 -0.001 0.000 0.218 301 A C 2.352 179.852 177.584 -0.139 0.000 1.181 301 A CA 1.999 53.942 52.037 -0.157 0.000 0.627 301 A CB -0.676 18.190 19.000 -0.224 0.000 0.818 301 A HN 0.475 nan 8.150 nan 0.000 0.445 302 M N -0.729 118.800 119.600 -0.119 0.000 2.200 302 M HA -0.020 4.459 4.480 -0.001 0.000 0.265 302 M C 2.241 178.452 176.300 -0.148 0.000 1.066 302 M CA 1.380 56.625 55.300 -0.093 0.000 1.127 302 M CB -0.177 32.405 32.600 -0.029 0.000 1.379 302 M HN 0.421 nan 8.290 nan 0.000 0.420 303 A N 0.651 123.321 122.820 -0.251 0.000 1.902 303 A HA -0.142 4.178 4.320 -0.001 0.000 0.217 303 A C 1.940 179.342 177.584 -0.302 0.000 1.181 303 A CA 1.677 53.458 52.037 -0.425 0.000 0.623 303 A CB -0.960 17.520 19.000 -0.866 0.000 0.818 303 A HN 0.596 nan 8.150 nan 0.000 0.443 304 I N -0.461 119.996 120.570 -0.189 0.000 2.252 304 I HA -0.139 4.031 4.170 -0.001 0.000 0.245 304 I C 2.676 178.743 176.117 -0.083 0.000 1.102 304 I CA 1.013 62.273 61.300 -0.067 0.000 1.385 304 I CB -0.545 37.444 38.000 -0.018 0.000 1.064 304 I HN 0.381 nan 8.210 nan 0.000 0.414 305 G N 1.057 109.792 108.800 -0.107 0.000 2.404 305 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.215 305 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.215 305 G C 1.643 176.495 174.900 -0.079 0.000 1.174 305 G CA 0.473 45.507 45.100 -0.111 0.000 0.780 305 G HN 0.230 nan 8.290 nan 0.000 0.537 306 L N 0.683 121.873 121.223 -0.055 0.000 2.043 306 L HA -0.011 4.329 4.340 -0.001 0.000 0.212 306 L C 2.701 179.580 176.870 0.014 0.000 1.075 306 L CA 2.250 57.088 54.840 -0.003 0.000 0.752 306 L CB -0.519 41.510 42.059 -0.051 0.000 0.891 306 L HN 0.252 nan 8.230 nan 0.000 0.432 307 R N -0.662 119.825 120.500 -0.021 0.000 2.092 307 R HA -0.131 4.209 4.340 -0.001 0.000 0.231 307 R C 2.129 178.443 176.300 0.022 0.000 1.119 307 R CA 1.428 57.537 56.100 0.016 0.000 0.970 307 R CB -0.133 30.173 30.300 0.011 0.000 0.864 307 R HN 0.523 nan 8.270 nan 0.000 0.440 308 E N -0.138 120.042 120.200 -0.033 0.000 2.153 308 E HA -0.167 4.182 4.350 -0.001 0.000 0.194 308 E C 1.777 178.318 176.600 -0.098 0.000 0.988 308 E CA 1.046 57.400 56.400 -0.078 0.000 0.811 308 E CB -0.043 29.554 29.700 -0.172 0.000 0.746 308 E HN 0.432 nan 8.360 nan 0.000 0.466 309 A N 1.004 123.779 122.820 -0.076 0.000 2.067 309 A HA -0.126 4.194 4.320 -0.001 0.000 0.219 309 A C 1.995 179.750 177.584 0.285 0.000 1.158 309 A CA 0.850 52.930 52.037 0.071 0.000 0.661 309 A CB -0.210 18.871 19.000 0.136 0.000 0.801 309 A HN 0.123 nan 8.150 nan 0.000 0.452 310 M N -0.217 119.511 119.600 0.213 0.000 2.549 310 M HA -0.011 4.468 4.480 -0.001 0.000 0.260 310 M C 1.146 177.599 176.300 0.256 0.000 1.076 310 M CA 0.525 55.968 55.300 0.238 0.000 1.090 310 M CB -1.221 31.494 32.600 0.191 0.000 1.418 310 M HN 0.565 nan 8.290 nan 0.000 0.486 311 Q N 0.330 120.286 119.800 0.259 0.000 2.271 311 Q HA -0.100 4.239 4.340 -0.001 0.000 0.273 311 Q C 0.700 176.883 176.000 0.305 0.000 1.051 311 Q CA -0.049 55.914 55.803 0.266 0.000 0.901 311 Q CB 0.643 29.522 28.738 0.235 0.000 1.174 311 Q HN 0.328 nan 8.270 nan 0.000 0.385 312 Y N 5.094 125.504 120.300 0.183 0.000 2.081 312 Y HA -0.320 4.229 4.550 -0.001 0.000 0.280 312 Y C 1.268 177.246 175.900 0.129 0.000 1.163 312 Y CA 2.631 60.833 58.100 0.169 0.000 1.135 312 Y CB 0.272 38.822 38.460 0.151 0.000 0.970 312 Y HN 0.768 nan 8.280 nan 0.000 0.498 313 E N -0.814 119.424 120.200 0.063 0.000 2.118 313 E HA -0.237 4.113 4.350 -0.001 0.000 0.195 313 E C 1.908 178.466 176.600 -0.070 0.000 0.992 313 E CA 1.588 57.955 56.400 -0.056 0.000 0.804 313 E CB -0.787 28.973 29.700 0.100 0.000 0.741 313 E HN 0.761 nan 8.360 nan 0.000 0.458 314 Y N 0.520 120.826 120.300 0.010 0.000 2.114 314 Y HA -0.201 4.349 4.550 -0.001 0.000 0.284 314 Y C 2.084 177.984 175.900 0.000 0.000 1.143 314 Y CA 1.372 59.524 58.100 0.085 0.000 1.135 314 Y CB -0.418 38.112 38.460 0.118 0.000 0.980 314 Y HN 0.094 nan 8.280 nan 0.000 0.499 315 I N 0.926 121.076 120.570 -0.699 0.000 2.353 315 I HA -0.135 4.035 4.170 -0.001 0.000 0.248 315 I C 2.449 178.030 176.117 -0.893 0.000 1.119 315 I CA 1.531 62.334 61.300 -0.829 0.000 1.417 315 I CB -0.792 37.055 38.000 -0.255 0.000 1.078 315 I HN 0.504 nan 8.210 nan 0.000 0.421 316 E N -0.236 119.396 120.200 -0.945 0.000 2.038 316 E HA -0.349 4.000 4.350 -0.001 0.000 0.195 316 E C 2.351 178.539 176.600 -0.688 0.000 1.000 316 E CA 1.619 57.331 56.400 -1.145 0.000 0.803 316 E CB -0.480 28.703 29.700 -0.862 0.000 0.750 316 E HN 0.666 nan 8.360 nan 0.000 0.448 317 H N 0.682 119.457 119.070 -0.491 0.000 2.353 317 H HA -0.123 4.433 4.556 -0.001 0.000 0.300 317 H C 2.341 177.488 175.328 -0.301 0.000 1.090 317 H CA 1.644 57.514 56.048 -0.296 0.000 1.327 317 H CB -0.028 29.605 29.762 -0.215 0.000 1.383 317 H HN 0.046 nan 8.280 nan 0.000 0.508 318 R N 1.028 121.210 120.500 -0.528 0.000 2.080 318 R HA -0.105 4.234 4.340 -0.001 0.000 0.236 318 R C 2.418 178.477 176.300 -0.402 0.000 1.137 318 R CA 1.656 57.486 56.100 -0.450 0.000 0.943 318 R CB -0.798 29.205 30.300 -0.495 0.000 0.846 318 R HN 0.310 nan 8.270 nan 0.000 0.431 319 V N 1.429 121.060 119.914 -0.473 0.000 2.427 319 V HA -0.160 3.959 4.120 -0.001 0.000 0.248 319 V C 2.340 178.300 176.094 -0.223 0.000 1.051 319 V CA 1.766 63.852 62.300 -0.356 0.000 1.048 319 V CB -0.353 31.119 31.823 -0.585 0.000 0.666 319 V HN 0.342 nan 8.190 nan 0.000 0.456 320 K N -0.385 119.859 120.400 -0.260 0.000 2.296 320 K HA -0.139 4.180 4.320 -0.001 0.000 0.200 320 K C 2.191 178.867 176.600 0.126 0.000 1.048 320 K CA 0.794 57.082 56.287 0.001 0.000 0.966 320 K CB -0.032 32.502 32.500 0.055 0.000 0.754 320 K HN 0.507 nan 8.250 nan 0.000 0.466 321 Q N 0.898 120.611 119.800 -0.145 0.000 2.083 321 Q HA -0.125 4.215 4.340 -0.001 0.000 0.198 321 Q C 1.938 177.952 176.000 0.023 0.000 0.969 321 Q CA 1.182 56.899 55.803 -0.143 0.000 0.838 321 Q CB 0.185 28.589 28.738 -0.557 0.000 0.900 321 Q HN 0.060 nan 8.270 nan 0.000 0.436 322 V N 1.198 121.098 119.914 -0.023 0.000 2.295 322 V HA -0.288 3.832 4.120 -0.001 0.000 0.246 322 V C 2.537 178.681 176.094 0.083 0.000 1.049 322 V CA 2.254 64.569 62.300 0.026 0.000 1.024 322 V CB -0.773 31.061 31.823 0.017 0.000 0.648 322 V HN 0.403 nan 8.190 nan 0.000 0.447 323 R N -1.016 119.557 120.500 0.123 0.000 2.091 323 R HA -0.255 4.085 4.340 -0.001 0.000 0.238 323 R C 2.367 178.784 176.300 0.195 0.000 1.136 323 R CA 2.273 58.480 56.100 0.179 0.000 0.959 323 R CB -0.526 29.910 30.300 0.228 0.000 0.856 323 R HN 0.644 nan 8.270 nan 0.000 0.437 324 Y N 0.905 121.244 120.300 0.065 0.000 2.128 324 Y HA -0.298 4.252 4.550 -0.001 0.000 0.284 324 Y C 1.988 177.808 175.900 -0.133 0.000 1.154 324 Y CA 1.916 59.864 58.100 -0.254 0.000 1.149 324 Y CB -0.418 37.812 38.460 -0.384 0.000 0.976 324 Y HN 0.179 nan 8.280 nan 0.000 0.505 325 L N 0.604 121.850 121.223 0.038 0.000 2.012 325 L HA -0.046 4.294 4.340 -0.001 0.000 0.210 325 L C 2.425 179.235 176.870 -0.101 0.000 1.073 325 L CA 2.417 57.232 54.840 -0.041 0.000 0.748 325 L CB -1.428 40.654 42.059 0.038 0.000 0.891 325 L HN 0.340 nan 8.230 nan 0.000 0.431 326 G N -1.266 107.510 108.800 -0.040 0.000 2.404 326 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.215 326 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.215 326 G C 1.268 176.136 174.900 -0.054 0.000 1.174 326 G CA 0.778 45.862 45.100 -0.027 0.000 0.780 326 G HN 0.428 nan 8.290 nan 0.000 0.537 327 D N 0.359 120.726 120.400 -0.054 0.000 2.116 327 D HA -0.102 4.538 4.640 -0.001 0.000 0.193 327 D C 2.230 178.446 176.300 -0.140 0.000 0.998 327 D CA 1.057 55.024 54.000 -0.056 0.000 0.836 327 D CB -0.206 40.612 40.800 0.030 0.000 0.951 327 D HN 0.335 nan 8.370 nan 0.000 0.449 328 K N 0.220 120.450 120.400 -0.283 0.000 2.057 328 K HA -0.091 4.229 4.320 -0.001 0.000 0.207 328 K C 2.326 178.829 176.600 -0.162 0.000 1.049 328 K CA 0.628 56.746 56.287 -0.281 0.000 0.931 328 K CB -0.141 32.088 32.500 -0.452 0.000 0.714 328 K HN 0.087 nan 8.250 nan 0.000 0.440 329 L N 0.880 122.021 121.223 -0.136 0.000 1.994 329 L HA -0.215 4.125 4.340 -0.001 0.000 0.208 329 L C 2.685 179.480 176.870 -0.124 0.000 1.071 329 L CA 1.492 56.269 54.840 -0.106 0.000 0.745 329 L CB -0.436 41.581 42.059 -0.072 0.000 0.892 329 L HN 0.189 nan 8.230 nan 0.000 0.431 330 K N 0.067 120.407 120.400 -0.100 0.000 2.063 330 K HA -0.208 4.112 4.320 -0.001 0.000 0.208 330 K C 2.099 178.647 176.600 -0.087 0.000 1.048 330 K CA 1.424 57.657 56.287 -0.090 0.000 0.928 330 K CB -0.115 32.353 32.500 -0.054 0.000 0.713 330 K HN 0.313 nan 8.250 nan 0.000 0.442 331 A N 0.638 123.411 122.820 -0.079 0.000 2.019 331 A HA -0.067 4.252 4.320 -0.001 0.000 0.219 331 A C 2.045 179.593 177.584 -0.061 0.000 1.164 331 A CA 1.727 53.727 52.037 -0.061 0.000 0.644 331 A CB -0.390 18.576 19.000 -0.057 0.000 0.805 331 A HN 0.411 nan 8.150 nan 0.000 0.449 332 A N -2.001 120.769 122.820 -0.083 0.000 2.251 332 A HA 0.428 4.747 4.320 -0.001 0.000 0.209 332 A C 1.715 179.230 177.584 -0.116 0.000 1.187 332 A CA 1.128 53.123 52.037 -0.069 0.000 0.823 332 A CB -0.785 18.180 19.000 -0.057 0.000 0.846 332 A HN 1.826 nan 8.150 nan 0.000 0.486 333 G N -1.468 107.231 108.800 -0.169 0.000 2.157 333 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.248 333 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.248 333 G C 0.181 174.746 174.900 -0.559 0.000 0.979 333 G CA 0.062 45.032 45.100 -0.217 0.000 0.650 333 G HN 0.742 nan 8.290 nan 0.000 0.529 334 V N 3.230 122.754 119.914 -0.649 0.000 2.521 334 V HA 0.349 4.469 4.120 -0.001 0.000 0.286 334 V C -1.057 174.831 176.094 -0.344 0.000 1.034 334 V CA -0.690 61.145 62.300 -0.775 0.000 1.045 334 V CB 1.042 32.630 31.823 -0.392 0.000 0.974 334 V HN 0.297 nan 8.190 nan 0.000 0.480 335 P HA 0.381 nan 4.420 nan 0.000 0.282 335 P C -0.657 176.658 177.300 0.025 0.000 1.262 335 P CA 0.040 63.106 63.100 -0.056 0.000 0.773 335 P CB 0.822 32.530 31.700 0.013 0.000 0.879 336 I N 0.149 120.727 120.570 0.013 0.000 3.042 336 I HA 0.530 4.700 4.170 -0.001 0.000 0.310 336 I C -0.532 175.605 176.117 0.034 0.000 1.117 336 I CA -1.657 59.668 61.300 0.042 0.000 1.003 336 I CB 2.105 40.123 38.000 0.030 0.000 1.228 336 I HN -0.095 nan 8.210 nan 0.000 0.443 337 V N 2.776 122.722 119.914 0.052 0.000 2.655 337 V HA 0.187 4.307 4.120 -0.001 0.000 0.300 337 V C 0.198 176.287 176.094 -0.009 0.000 1.044 337 V CA 0.221 62.518 62.300 -0.005 0.000 1.095 337 V CB 0.470 32.249 31.823 -0.073 0.000 0.952 337 V HN 0.771 nan 8.190 nan 0.000 0.485 338 E N 5.985 126.164 120.200 -0.035 0.000 2.312 338 E HA 0.476 4.826 4.350 -0.001 0.000 0.267 338 E C -2.657 173.905 176.600 -0.064 0.000 0.894 338 E CA -2.043 54.337 56.400 -0.034 0.000 0.773 338 E CB 2.232 31.916 29.700 -0.025 0.000 1.241 338 E HN 0.424 nan 8.360 nan 0.000 0.432 339 P HA 0.026 nan 4.420 nan 0.000 0.274 339 P C -0.276 177.011 177.300 -0.022 0.000 1.246 339 P CA -0.431 62.642 63.100 -0.045 0.000 0.795 339 P CB 0.451 32.109 31.700 -0.068 0.000 1.006 340 V N 1.250 121.184 119.914 0.034 0.000 2.673 340 V HA 0.207 4.327 4.120 -0.001 0.000 0.303 340 V C 1.512 177.674 176.094 0.112 0.000 1.046 340 V CA 0.872 63.220 62.300 0.080 0.000 1.126 340 V CB -0.218 31.665 31.823 0.100 0.000 0.934 340 V HN 0.792 nan 8.190 nan 0.000 0.487 341 G N 3.126 112.000 108.800 0.123 0.000 2.535 341 G HA2 0.432 4.391 3.960 -0.001 0.000 0.282 341 G HA3 0.432 4.391 3.960 -0.001 0.000 0.282 341 G C 1.108 176.231 174.900 0.371 0.000 1.350 341 G CA -0.047 45.157 45.100 0.173 0.000 1.039 341 G HN 0.965 nan 8.290 nan 0.000 0.509 342 G N -1.351 107.754 108.800 0.509 0.000 2.448 342 G HA2 -0.008 3.952 3.960 -0.001 0.000 0.218 342 G HA3 -0.008 3.952 3.960 -0.001 0.000 0.218 342 G C 1.145 176.234 174.900 0.316 0.000 1.135 342 G CA 1.517 46.920 45.100 0.506 0.000 0.784 342 G HN 0.793 nan 8.290 nan 0.000 0.543 343 H N -1.829 117.328 119.070 0.145 0.000 3.440 343 H HA 0.605 5.161 4.556 -0.001 0.000 0.259 343 H C 0.386 175.738 175.328 0.041 0.000 1.120 343 H CA 0.525 56.622 56.048 0.082 0.000 1.191 343 H CB 0.189 29.999 29.762 0.081 0.000 1.537 343 H HN 0.324 nan 8.280 nan 0.000 0.547 344 A N 0.723 123.295 122.820 -0.415 0.000 2.610 344 A HA 0.575 4.894 4.320 -0.001 0.000 0.291 344 A C -1.672 175.779 177.584 -0.221 0.000 1.086 344 A CA -0.418 51.355 52.037 -0.441 0.000 0.677 344 A CB 1.835 20.335 19.000 -0.832 0.000 1.278 344 A HN 0.037 nan 8.150 nan 0.000 0.414 345 V N 0.766 120.543 119.914 -0.228 0.000 2.495 345 V HA 0.580 4.699 4.120 -0.001 0.000 0.298 345 V C -1.385 174.620 176.094 -0.148 0.000 1.031 345 V CA -0.232 62.027 62.300 -0.069 0.000 0.871 345 V CB 1.190 32.983 31.823 -0.050 0.000 0.988 345 V HN 0.645 nan 8.190 nan 0.000 0.432 346 F N 4.664 124.570 119.950 -0.073 0.000 2.388 346 F HA 0.543 5.070 4.527 -0.000 0.000 0.358 346 F C 0.253 176.034 175.800 -0.032 0.000 1.122 346 F CA -0.630 57.335 58.000 -0.057 0.000 1.056 346 F CB 1.261 40.229 39.000 -0.052 0.000 1.155 346 F HN 0.198 nan 8.300 nan 0.000 0.461 347 L N 3.242 124.526 121.223 0.102 0.000 2.380 347 L HA 0.162 4.501 4.340 -0.001 0.000 0.273 347 L C 0.266 177.209 176.870 0.121 0.000 1.138 347 L CA -0.352 54.545 54.840 0.095 0.000 0.832 347 L CB 0.448 42.519 42.059 0.020 0.000 1.124 347 L HN 0.494 nan 8.230 nan 0.000 0.454 348 D N 2.680 123.161 120.400 0.134 0.000 2.435 348 D HA 0.190 4.829 4.640 -0.001 0.000 0.230 348 D C 0.813 177.211 176.300 0.162 0.000 1.215 348 D CA -0.124 53.949 54.000 0.121 0.000 0.947 348 D CB 1.483 42.340 40.800 0.095 0.000 1.048 348 D HN 0.584 nan 8.370 nan 0.000 0.512 349 A N 4.701 127.588 122.820 0.112 0.000 2.067 349 A HA -0.137 4.182 4.320 -0.001 0.000 0.219 349 A C 2.133 179.790 177.584 0.122 0.000 1.158 349 A CA 0.875 52.974 52.037 0.103 0.000 0.661 349 A CB -0.279 18.726 19.000 0.008 0.000 0.801 349 A HN 0.590 nan 8.150 nan 0.000 0.452 350 R N -0.501 120.055 120.500 0.093 0.000 2.075 350 R HA -0.159 4.180 4.340 -0.001 0.000 0.232 350 R C 2.321 178.681 176.300 0.100 0.000 1.126 350 R CA 1.843 57.986 56.100 0.071 0.000 0.963 350 R CB -0.175 30.156 30.300 0.050 0.000 0.858 350 R HN 0.423 nan 8.270 nan 0.000 0.435 351 R N -0.545 120.033 120.500 0.130 0.000 2.100 351 R HA -0.048 4.291 4.340 -0.001 0.000 0.220 351 R C 1.935 178.362 176.300 0.212 0.000 1.091 351 R CA 1.139 57.320 56.100 0.135 0.000 0.986 351 R CB -0.708 29.655 30.300 0.105 0.000 0.888 351 R HN 0.204 nan 8.270 nan 0.000 0.444 352 F N 0.179 120.203 119.950 0.124 0.000 2.091 352 F HA -0.140 4.386 4.527 -0.001 0.000 0.299 352 F C 0.673 176.570 175.800 0.161 0.000 1.103 352 F CA 1.262 59.376 58.000 0.190 0.000 1.228 352 F CB 0.013 39.099 39.000 0.144 0.000 0.984 352 F HN 0.044 nan 8.300 nan 0.000 0.477 353 C N 1.885 121.417 119.300 0.387 0.000 2.683 353 C HA 0.196 4.656 4.460 -0.001 0.000 0.371 353 C C 1.390 176.429 174.990 0.083 0.000 1.330 353 C CA -0.455 58.717 59.018 0.257 0.000 1.664 353 C CB -1.654 26.127 27.740 0.068 0.000 2.051 353 C HN 0.528 nan 8.230 nan 0.000 0.544 354 E N 0.657 120.966 120.200 0.181 0.000 2.511 354 E HA -0.168 4.181 4.350 -0.001 0.000 0.196 354 E C 1.431 178.083 176.600 0.087 0.000 1.066 354 E CA 0.769 57.226 56.400 0.094 0.000 0.871 354 E CB -0.233 29.519 29.700 0.087 0.000 0.863 354 E HN 0.888 nan 8.360 nan 0.000 0.520 355 H N 0.680 119.748 119.070 -0.002 0.000 2.551 355 H HA 0.241 4.797 4.556 -0.001 0.000 0.266 355 H C 0.486 175.802 175.328 -0.021 0.000 0.977 355 H CA -0.070 55.968 56.048 -0.017 0.000 1.163 355 H CB -0.231 29.515 29.762 -0.026 0.000 1.381 355 H HN 0.117 nan 8.280 nan 0.000 0.581 356 L N 1.957 122.907 121.223 -0.455 0.000 2.334 356 L HA 0.317 4.657 4.340 -0.001 0.000 0.273 356 L C 0.490 177.251 176.870 -0.182 0.000 1.013 356 L CA -0.956 53.676 54.840 -0.347 0.000 0.816 356 L CB 2.111 43.913 42.059 -0.429 0.000 1.278 356 L HN 0.115 nan 8.230 nan 0.000 0.431 357 T N -2.445 112.017 114.554 -0.154 0.000 2.874 357 T HA 0.128 4.478 4.350 -0.001 0.000 0.281 357 T C 0.624 175.245 174.700 -0.130 0.000 0.994 357 T CA -0.520 61.512 62.100 -0.113 0.000 1.015 357 T CB 1.622 70.431 68.868 -0.097 0.000 1.028 357 T HN 0.677 nan 8.240 nan 0.000 0.523 358 Q N 0.019 119.769 119.800 -0.082 0.000 2.170 358 Q HA -0.163 4.177 4.340 -0.001 0.000 0.203 358 Q C 1.226 177.149 176.000 -0.128 0.000 0.976 358 Q CA 1.874 57.640 55.803 -0.061 0.000 0.858 358 Q CB -0.288 28.444 28.738 -0.010 0.000 0.907 358 Q HN 0.837 nan 8.270 nan 0.000 0.433 359 D N -0.069 120.221 120.400 -0.183 0.000 2.351 359 D HA -0.116 4.524 4.640 -0.001 0.000 0.216 359 D C 0.647 176.448 176.300 -0.833 0.000 0.968 359 D CA 0.809 54.609 54.000 -0.334 0.000 0.899 359 D CB 0.193 40.908 40.800 -0.140 0.000 0.907 359 D HN 0.334 nan 8.370 nan 0.000 0.514 360 E N -0.486 119.332 120.200 -0.637 0.000 2.474 360 E HA 0.070 4.420 4.350 -0.001 0.000 0.195 360 E C -0.429 175.836 176.600 -0.559 0.000 1.039 360 E CA -0.206 55.795 56.400 -0.664 0.000 0.881 360 E CB 0.267 29.765 29.700 -0.336 0.000 0.970 360 E HN 0.133 nan 8.360 nan 0.000 0.486 361 F N -0.625 119.206 119.950 -0.198 0.000 2.905 361 F HA -0.157 4.370 4.527 -0.001 0.000 0.311 361 F C -1.790 173.877 175.800 -0.221 0.000 1.005 361 F CA 0.106 57.954 58.000 -0.253 0.000 1.029 361 F CB -1.691 37.062 39.000 -0.412 0.000 1.151 361 F HN 0.172 nan 8.300 nan 0.000 0.805 362 P HA -0.180 nan 4.420 nan 0.000 0.217 362 P C 1.607 178.871 177.300 -0.060 0.000 1.150 362 P CA 2.378 65.439 63.100 -0.065 0.000 0.832 362 P CB 0.110 31.773 31.700 -0.063 0.000 0.787 363 A N -0.069 122.726 122.820 -0.042 0.000 1.873 363 A HA -0.231 4.089 4.320 -0.001 0.000 0.215 363 A C 2.519 180.051 177.584 -0.086 0.000 1.186 363 A CA 1.990 53.992 52.037 -0.058 0.000 0.616 363 A CB -1.539 17.446 19.000 -0.026 0.000 0.823 363 A HN 0.116 nan 8.150 nan 0.000 0.442 364 Q N -0.070 119.660 119.800 -0.117 0.000 2.061 364 Q HA -0.162 4.178 4.340 -0.001 0.000 0.204 364 Q C 2.344 178.247 176.000 -0.161 0.000 0.984 364 Q CA 2.285 57.968 55.803 -0.199 0.000 0.846 364 Q CB -0.492 27.961 28.738 -0.476 0.000 0.902 364 Q HN 0.582 nan 8.270 nan 0.000 0.421 365 S N -1.060 114.559 115.700 -0.135 0.000 2.368 365 S HA -0.097 4.373 4.470 -0.001 0.000 0.224 365 S C 1.696 176.280 174.600 -0.027 0.000 1.029 365 S CA 1.019 59.184 58.200 -0.058 0.000 0.988 365 S CB -0.400 62.791 63.200 -0.015 0.000 0.838 365 S HN 0.439 nan 8.310 nan 0.000 0.462 366 L N 2.049 123.218 121.223 -0.089 0.000 2.046 366 L HA 0.092 4.432 4.340 -0.001 0.000 0.208 366 L C 2.445 179.245 176.870 -0.116 0.000 1.077 366 L CA 2.148 56.889 54.840 -0.164 0.000 0.747 366 L CB -1.289 40.582 42.059 -0.314 0.000 0.896 366 L HN 0.310 nan 8.230 nan 0.000 0.432 367 A N -0.480 122.290 122.820 -0.082 0.000 1.940 367 A HA -0.133 4.187 4.320 -0.001 0.000 0.219 367 A C 2.461 180.072 177.584 0.045 0.000 1.176 367 A CA 1.928 53.944 52.037 -0.035 0.000 0.631 367 A CB -1.161 17.818 19.000 -0.035 0.000 0.814 367 A HN 0.597 nan 8.150 nan 0.000 0.446 368 A N -0.664 122.201 122.820 0.074 0.000 1.877 368 A HA -0.067 4.253 4.320 -0.001 0.000 0.216 368 A C 2.450 180.164 177.584 0.216 0.000 1.186 368 A CA 2.047 54.196 52.037 0.187 0.000 0.620 368 A CB -0.920 18.225 19.000 0.242 0.000 0.822 368 A HN 0.450 nan 8.150 nan 0.000 0.443 369 S N -0.175 115.611 115.700 0.143 0.000 2.370 369 S HA -0.125 4.344 4.470 -0.001 0.000 0.226 369 S C 1.799 176.447 174.600 0.080 0.000 1.033 369 S CA 1.484 59.752 58.200 0.114 0.000 1.011 369 S CB -0.508 62.717 63.200 0.041 0.000 0.852 369 S HN 0.533 nan 8.310 nan 0.000 0.457 370 I N 0.071 120.668 120.570 0.045 0.000 2.179 370 I HA -0.227 3.942 4.170 -0.001 0.000 0.242 370 I C 2.275 178.434 176.117 0.070 0.000 1.088 370 I CA 1.552 62.871 61.300 0.031 0.000 1.357 370 I CB -0.413 37.580 38.000 -0.012 0.000 1.051 370 I HN 0.308 nan 8.210 nan 0.000 0.409 371 Y N 1.362 121.676 120.300 0.024 0.000 2.128 371 Y HA -0.247 4.302 4.550 -0.001 0.000 0.284 371 Y C 2.434 178.374 175.900 0.067 0.000 1.154 371 Y CA 1.728 59.852 58.100 0.040 0.000 1.149 371 Y CB -0.462 38.021 38.460 0.038 0.000 0.976 371 Y HN -0.133 nan 8.280 nan 0.000 0.505 372 V N 0.774 120.701 119.914 0.022 0.000 2.343 372 V HA -0.256 3.863 4.120 -0.001 0.000 0.247 372 V C 2.196 178.239 176.094 -0.086 0.000 1.051 372 V CA 2.276 64.548 62.300 -0.047 0.000 1.036 372 V CB -0.549 31.356 31.823 0.136 0.000 0.654 372 V HN 0.410 nan 8.190 nan 0.000 0.451 373 E N 0.255 120.444 120.200 -0.018 0.000 2.285 373 E HA -0.082 4.267 4.350 -0.001 0.000 0.194 373 E C 2.074 178.662 176.600 -0.019 0.000 0.997 373 E CA 1.598 58.000 56.400 0.003 0.000 0.845 373 E CB -0.115 29.617 29.700 0.054 0.000 0.782 373 E HN 0.832 nan 8.360 nan 0.000 0.491 374 T N -5.119 109.402 114.554 -0.054 0.000 3.009 374 T HA 0.350 4.700 4.350 -0.001 0.000 0.267 374 T C 1.423 176.129 174.700 0.009 0.000 0.942 374 T CA 0.501 62.600 62.100 -0.001 0.000 0.883 374 T CB 0.771 69.659 68.868 0.034 0.000 1.192 374 T HN 0.157 nan 8.240 nan 0.000 0.524 375 G N 1.306 109.995 108.800 -0.186 0.000 2.143 375 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.248 375 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.248 375 G C -0.024 174.943 174.900 0.112 0.000 0.991 375 G CA 0.050 45.061 45.100 -0.149 0.000 0.689 375 G HN 0.805 nan 8.290 nan 0.000 0.522 376 V N 0.845 120.803 119.914 0.073 0.000 2.407 376 V HA 0.499 4.618 4.120 -0.001 0.000 0.278 376 V C 0.924 177.112 176.094 0.156 0.000 1.037 376 V CA -0.583 61.745 62.300 0.047 0.000 0.900 376 V CB 1.460 33.255 31.823 -0.046 0.000 0.983 376 V HN 0.484 nan 8.190 nan 0.000 0.459 377 R N 3.855 124.412 120.500 0.094 0.000 2.308 377 R HA 0.550 4.889 4.340 -0.001 0.000 0.305 377 R C 0.043 176.302 176.300 -0.068 0.000 1.053 377 R CA -0.025 56.086 56.100 0.018 0.000 0.957 377 R CB 0.924 31.195 30.300 -0.048 0.000 1.022 377 R HN 0.906 nan 8.270 nan 0.000 0.461 378 S N 3.820 119.475 115.700 -0.076 0.000 2.634 378 S HA 0.437 4.907 4.470 -0.001 0.000 0.296 378 S C -0.487 174.039 174.600 -0.124 0.000 1.104 378 S CA -1.087 57.044 58.200 -0.116 0.000 0.920 378 S CB 1.617 64.751 63.200 -0.110 0.000 1.111 378 S HN 0.683 nan 8.310 nan 0.000 0.493 379 M N 2.197 121.717 119.600 -0.134 0.000 2.180 379 M HA 0.341 4.821 4.480 -0.001 0.000 0.350 379 M C -0.110 176.171 176.300 -0.031 0.000 1.125 379 M CA -0.341 54.906 55.300 -0.090 0.000 1.031 379 M CB 1.040 33.596 32.600 -0.074 0.000 1.623 379 M HN 0.856 nan 8.290 nan 0.000 0.451 380 E N 4.737 124.956 120.200 0.031 0.000 2.415 380 E HA -0.004 4.345 4.350 -0.001 0.000 0.260 380 E C -0.935 175.689 176.600 0.039 0.000 1.016 380 E CA 0.532 56.951 56.400 0.032 0.000 0.924 380 E CB 0.480 30.212 29.700 0.053 0.000 0.961 380 E HN 0.556 nan 8.360 nan 0.000 0.459 381 R N 3.294 123.815 120.500 0.036 0.000 2.748 381 R HA 0.354 4.694 4.340 -0.001 0.000 0.283 381 R C 0.070 176.395 176.300 0.042 0.000 1.507 381 R CA -0.240 55.890 56.100 0.049 0.000 1.666 381 R CB 1.141 31.526 30.300 0.141 0.000 1.237 381 R HN 0.642 nan 8.270 nan 0.000 0.633 382 G N -0.105 108.704 108.800 0.015 0.000 3.039 382 G HA2 0.175 4.134 3.960 -0.001 0.000 0.202 382 G HA3 0.175 4.134 3.960 -0.001 0.000 0.202 382 G C 0.542 175.451 174.900 0.016 0.000 1.151 382 G CA -0.547 44.564 45.100 0.018 0.000 0.836 382 G HN 0.239 nan 8.290 nan 0.000 0.598 383 I N 0.398 120.980 120.570 0.021 0.000 2.286 383 I HA -0.107 4.062 4.170 -0.001 0.000 0.248 383 I C 2.226 178.351 176.117 0.013 0.000 1.115 383 I CA 0.988 62.306 61.300 0.029 0.000 1.392 383 I CB -0.028 37.987 38.000 0.026 0.000 1.065 383 I HN 0.243 nan 8.210 nan 0.000 0.418 384 I N 1.073 121.610 120.570 -0.055 0.000 2.113 384 I HA -0.263 3.907 4.170 -0.001 0.000 0.238 384 I C 2.920 179.095 176.117 0.096 0.000 1.070 384 I CA 1.941 63.233 61.300 -0.015 0.000 1.332 384 I CB -1.836 36.123 38.000 -0.069 0.000 1.044 384 I HN 0.392 nan 8.210 nan 0.000 0.402 385 S N 1.859 117.581 115.700 0.037 0.000 2.387 385 S HA -0.196 4.274 4.470 -0.001 0.000 0.230 385 S C 2.207 176.776 174.600 -0.051 0.000 1.035 385 S CA 1.273 59.420 58.200 -0.090 0.000 1.014 385 S CB -0.910 62.154 63.200 -0.225 0.000 0.836 385 S HN 0.437 nan 8.310 nan 0.000 0.466 386 A N 1.913 124.746 122.820 0.021 0.000 2.019 386 A HA 0.423 4.742 4.320 -0.001 0.000 0.219 386 A C 1.635 179.333 177.584 0.190 0.000 1.164 386 A CA 1.191 53.270 52.037 0.070 0.000 0.644 386 A CB -1.532 17.537 19.000 0.115 0.000 0.805 386 A HN 1.772 nan 8.150 nan 0.000 0.449 387 G N -1.732 107.194 108.800 0.211 0.000 2.725 387 G HA2 -0.142 3.818 3.960 -0.001 0.000 0.220 387 G HA3 -0.142 3.818 3.960 -0.001 0.000 0.220 387 G C -0.240 174.800 174.900 0.232 0.000 1.357 387 G CA -0.049 45.191 45.100 0.233 0.000 0.866 387 G HN 0.750 nan 8.290 nan 0.000 0.548 388 R N 0.111 120.648 120.500 0.062 0.000 2.514 388 R HA 0.390 4.729 4.340 -0.001 0.000 0.301 388 R C 0.320 176.409 176.300 -0.352 0.000 0.962 388 R CA -0.859 55.140 56.100 -0.168 0.000 0.882 388 R CB 0.821 31.032 30.300 -0.148 0.000 1.143 388 R HN 0.672 nan 8.270 nan 0.000 0.452 389 N N 3.011 121.285 118.700 -0.710 0.000 2.440 389 N HA -0.073 4.666 4.740 -0.001 0.000 0.265 389 N C -0.185 175.228 175.510 -0.161 0.000 1.239 389 N CA 0.489 53.289 53.050 -0.417 0.000 0.909 389 N CB 0.661 38.952 38.487 -0.326 0.000 1.066 389 N HN 0.590 nan 8.380 nan 0.000 0.474 390 N N 3.075 121.740 118.700 -0.057 0.000 2.416 390 N HA -0.059 4.680 4.740 -0.001 0.000 0.177 390 N C 1.509 176.996 175.510 -0.039 0.000 1.036 390 N CA 0.447 53.467 53.050 -0.049 0.000 0.901 390 N CB 0.290 38.763 38.487 -0.024 0.000 0.976 390 N HN 0.308 nan 8.380 nan 0.000 0.444 391 V N 1.156 121.057 119.914 -0.023 0.000 2.237 391 V HA -0.198 3.921 4.120 -0.001 0.000 0.245 391 V C 2.552 178.626 176.094 -0.033 0.000 1.046 391 V CA 2.426 64.714 62.300 -0.019 0.000 1.007 391 V CB -0.933 30.889 31.823 -0.002 0.000 0.638 391 V HN 0.492 nan 8.190 nan 0.000 0.445 392 T N -3.373 111.154 114.554 -0.045 0.000 3.037 392 T HA 0.308 4.657 4.350 -0.001 0.000 0.252 392 T C 1.605 176.260 174.700 -0.075 0.000 1.073 392 T CA 1.098 63.167 62.100 -0.051 0.000 1.091 392 T CB 0.712 69.554 68.868 -0.043 0.000 0.935 392 T HN 1.073 nan 8.240 nan 0.000 0.488 393 G N 1.358 110.095 108.800 -0.105 0.000 2.179 393 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.260 393 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.260 393 G C -0.159 174.636 174.900 -0.175 0.000 0.977 393 G CA 0.074 45.093 45.100 -0.136 0.000 0.641 393 G HN 0.608 nan 8.290 nan 0.000 0.533 394 E N 1.044 121.148 120.200 -0.160 0.000 2.343 394 E HA 0.258 4.608 4.350 -0.001 0.000 0.269 394 E C 0.416 176.906 176.600 -0.183 0.000 1.047 394 E CA -0.683 55.629 56.400 -0.147 0.000 0.874 394 E CB 0.403 30.064 29.700 -0.065 0.000 1.033 394 E HN 0.459 nan 8.360 nan 0.000 0.409 395 H N 1.513 120.566 119.070 -0.029 0.000 3.064 395 H HA -0.041 4.515 4.556 -0.001 0.000 0.329 395 H C -0.073 175.221 175.328 -0.058 0.000 1.020 395 H CA 0.829 56.876 56.048 -0.002 0.000 1.402 395 H CB 0.084 29.923 29.762 0.128 0.000 1.379 395 H HN 0.336 nan 8.280 nan 0.000 0.594 396 H N 2.611 121.796 119.070 0.191 0.000 2.848 396 H HA 0.166 4.721 4.556 -0.001 0.000 0.317 396 H C 0.512 175.918 175.328 0.130 0.000 1.046 396 H CA -0.005 56.117 56.048 0.124 0.000 1.470 396 H CB 0.597 30.409 29.762 0.083 0.000 1.483 396 H HN 0.335 nan 8.280 nan 0.000 0.548 397 R N 4.892 125.525 120.500 0.222 0.000 2.287 397 R HA 0.220 4.560 4.340 -0.001 0.000 0.316 397 R C -2.327 174.040 176.300 0.111 0.000 1.050 397 R CA -1.840 54.347 56.100 0.145 0.000 0.983 397 R CB 0.731 31.103 30.300 0.121 0.000 1.140 397 R HN 0.538 nan 8.270 nan 0.000 0.528 398 P HA 0.096 nan 4.420 nan 0.000 0.277 398 P C -0.116 177.217 177.300 0.055 0.000 1.240 398 P CA -0.521 62.621 63.100 0.069 0.000 0.798 398 P CB 1.469 33.202 31.700 0.054 0.000 0.979 399 K N 1.151 121.581 120.400 0.051 0.000 2.057 399 K HA -0.051 4.268 4.320 -0.001 0.000 0.207 399 K C 0.552 177.172 176.600 0.032 0.000 1.049 399 K CA 0.887 57.200 56.287 0.043 0.000 0.931 399 K CB -0.275 32.254 32.500 0.048 0.000 0.714 399 K HN 0.404 nan 8.250 nan 0.000 0.440 400 L N 2.042 123.279 121.223 0.024 0.000 2.313 400 L HA 0.108 4.448 4.340 -0.001 0.000 0.282 400 L C -0.467 176.420 176.870 0.029 0.000 1.092 400 L CA -0.288 54.560 54.840 0.013 0.000 0.831 400 L CB 1.195 43.242 42.059 -0.019 0.000 1.159 400 L HN 0.087 nan 8.230 nan 0.000 0.442 401 E N 3.091 123.313 120.200 0.036 0.000 2.256 401 E HA 0.327 4.677 4.350 -0.001 0.000 0.243 401 E C -0.758 175.873 176.600 0.051 0.000 0.925 401 E CA -0.515 55.909 56.400 0.039 0.000 0.748 401 E CB 0.863 30.583 29.700 0.034 0.000 1.206 401 E HN 0.555 nan 8.360 nan 0.000 0.428 402 T N -0.313 114.281 114.554 0.066 0.000 2.916 402 T HA 0.698 5.048 4.350 -0.001 0.000 0.292 402 T C -0.692 174.047 174.700 0.065 0.000 1.055 402 T CA -0.869 61.293 62.100 0.104 0.000 1.009 402 T CB 1.456 70.461 68.868 0.229 0.000 1.118 402 T HN 0.050 nan 8.240 nan 0.000 0.497 403 V N 1.810 121.742 119.914 0.030 0.000 2.409 403 V HA 0.561 4.680 4.120 -0.001 0.000 0.291 403 V C 0.170 176.191 176.094 -0.122 0.000 1.020 403 V CA -0.925 61.346 62.300 -0.049 0.000 0.848 403 V CB 1.459 33.224 31.823 -0.098 0.000 0.990 403 V HN 0.926 nan 8.190 nan 0.000 0.430 404 R N 4.950 125.316 120.500 -0.224 0.000 2.229 404 R HA 0.556 4.895 4.340 -0.001 0.000 0.328 404 R C -1.085 174.977 176.300 -0.396 0.000 1.009 404 R CA -0.576 55.195 56.100 -0.549 0.000 0.864 404 R CB 0.734 30.661 30.300 -0.621 0.000 1.085 404 R HN 0.685 nan 8.270 nan 0.000 0.453 405 L N 5.326 126.304 121.223 -0.409 0.000 2.314 405 L HA 0.300 4.639 4.340 -0.001 0.000 0.275 405 L C -0.401 176.292 176.870 -0.294 0.000 1.068 405 L CA -0.467 54.209 54.840 -0.274 0.000 0.894 405 L CB 1.302 43.239 42.059 -0.203 0.000 1.275 405 L HN 0.641 nan 8.230 nan 0.000 0.432 406 T N 2.793 117.203 114.554 -0.241 0.000 2.795 406 T HA 0.521 4.871 4.350 -0.001 0.000 0.282 406 T C 0.035 174.685 174.700 -0.082 0.000 0.980 406 T CA -0.525 61.464 62.100 -0.184 0.000 1.012 406 T CB 1.943 70.749 68.868 -0.103 0.000 0.936 406 T HN 0.111 nan 8.240 nan 0.000 0.457 407 I N 4.527 125.079 120.570 -0.030 0.000 2.328 407 I HA 0.345 4.515 4.170 -0.001 0.000 0.287 407 I C -2.397 173.787 176.117 0.111 0.000 1.012 407 I CA -3.630 57.691 61.300 0.035 0.000 1.195 407 I CB 0.482 38.494 38.000 0.020 0.000 1.350 407 I HN 0.287 nan 8.210 nan 0.000 0.464 408 P HA 0.207 nan 4.420 nan 0.000 0.269 408 P C -0.340 177.035 177.300 0.126 0.000 1.215 408 P CA -0.307 62.873 63.100 0.133 0.000 0.780 408 P CB 0.563 32.342 31.700 0.133 0.000 0.898 409 R N 2.358 122.919 120.500 0.102 0.000 2.308 409 R HA 0.322 4.662 4.340 -0.001 0.000 0.305 409 R C 0.618 176.960 176.300 0.070 0.000 1.053 409 R CA -0.391 55.792 56.100 0.139 0.000 0.957 409 R CB 0.250 30.665 30.300 0.191 0.000 1.022 409 R HN 0.437 nan 8.270 nan 0.000 0.461 410 R N 0.462 121.032 120.500 0.117 0.000 3.951 410 R HA -0.189 4.151 4.340 -0.001 0.000 0.352 410 R C 0.421 176.669 176.300 -0.086 0.000 1.178 410 R CA 0.523 56.594 56.100 -0.047 0.000 0.949 410 R CB -2.148 27.890 30.300 -0.437 0.000 1.452 410 R HN 0.435 nan 8.270 nan 0.000 0.540 411 V N -1.098 118.757 119.914 -0.098 0.000 2.922 411 V HA 0.090 4.209 4.120 -0.001 0.000 0.242 411 V C 0.681 176.470 176.094 -0.508 0.000 1.094 411 V CA 1.274 63.341 62.300 -0.389 0.000 1.106 411 V CB -0.054 31.388 31.823 -0.634 0.000 0.799 411 V HN 0.154 nan 8.190 nan 0.000 0.474 412 Y N 0.426 120.784 120.300 0.097 0.000 2.621 412 Y HA 0.614 5.164 4.550 -0.001 0.000 0.334 412 Y C 0.673 176.704 175.900 0.219 0.000 1.074 412 Y CA -0.831 57.382 58.100 0.188 0.000 1.149 412 Y CB 1.353 39.837 38.460 0.040 0.000 1.302 412 Y HN 0.068 nan 8.280 nan 0.000 0.501 413 T N -3.620 111.205 114.554 0.452 0.000 2.905 413 T HA 0.301 4.650 4.350 -0.001 0.000 0.283 413 T C 0.245 174.912 174.700 -0.054 0.000 1.031 413 T CA -0.479 61.653 62.100 0.054 0.000 1.002 413 T CB 0.507 69.344 68.868 -0.052 0.000 1.200 413 T HN 0.473 nan 8.240 nan 0.000 0.560 414 Y N 0.247 120.491 120.300 -0.095 0.000 2.333 414 Y HA 0.100 4.650 4.550 -0.001 0.000 0.290 414 Y C 2.974 178.770 175.900 -0.173 0.000 1.144 414 Y CA 1.297 59.228 58.100 -0.283 0.000 1.228 414 Y CB -1.093 37.028 38.460 -0.565 0.000 0.985 414 Y HN 0.820 nan 8.280 nan 0.000 0.542 415 A N -0.425 122.392 122.820 -0.004 0.000 1.933 415 A HA -0.227 4.092 4.320 -0.001 0.000 0.218 415 A C 1.726 179.311 177.584 0.001 0.000 1.175 415 A CA 1.946 53.965 52.037 -0.030 0.000 0.628 415 A CB -0.971 17.965 19.000 -0.106 0.000 0.814 415 A HN 0.624 nan 8.150 nan 0.000 0.444 416 H N -1.430 117.677 119.070 0.061 0.000 2.395 416 H HA -0.029 4.527 4.556 -0.001 0.000 0.299 416 H C 2.130 177.438 175.328 -0.033 0.000 1.070 416 H CA 1.264 57.305 56.048 -0.012 0.000 1.356 416 H CB -0.088 29.661 29.762 -0.023 0.000 1.401 416 H HN 0.290 nan 8.280 nan 0.000 0.524 417 M N 0.665 120.348 119.600 0.138 0.000 2.149 417 M HA -0.172 4.308 4.480 -0.001 0.000 0.261 417 M C 1.248 177.655 176.300 0.179 0.000 1.064 417 M CA 1.229 56.618 55.300 0.148 0.000 1.102 417 M CB -0.496 32.265 32.600 0.269 0.000 1.369 417 M HN 0.312 nan 8.290 nan 0.000 0.408 418 D N 0.119 120.639 120.400 0.200 0.000 2.117 418 D HA -0.077 4.563 4.640 -0.001 0.000 0.198 418 D C 2.299 178.664 176.300 0.109 0.000 0.982 418 D CA 0.943 55.043 54.000 0.167 0.000 0.828 418 D CB -0.208 40.683 40.800 0.151 0.000 0.967 418 D HN 0.152 nan 8.370 nan 0.000 0.464 419 V N 0.989 120.969 119.914 0.109 0.000 2.282 419 V HA -0.248 3.872 4.120 -0.001 0.000 0.249 419 V C 2.692 178.826 176.094 0.066 0.000 1.057 419 V CA 1.242 63.606 62.300 0.108 0.000 1.032 419 V CB -0.563 31.357 31.823 0.162 0.000 0.645 419 V HN 0.054 nan 8.190 nan 0.000 0.447 420 V N 0.182 120.114 119.914 0.030 0.000 2.261 420 V HA -0.253 3.867 4.120 -0.001 0.000 0.246 420 V C 2.696 178.803 176.094 0.021 0.000 1.047 420 V CA 2.142 64.439 62.300 -0.004 0.000 1.015 420 V CB -1.280 30.512 31.823 -0.051 0.000 0.642 420 V HN 0.558 nan 8.190 nan 0.000 0.446 421 A N 0.112 122.950 122.820 0.031 0.000 1.858 421 A HA -0.255 4.064 4.320 -0.001 0.000 0.216 421 A C 1.991 179.601 177.584 0.043 0.000 1.190 421 A CA 2.092 54.142 52.037 0.022 0.000 0.617 421 A CB -0.763 18.230 19.000 -0.011 0.000 0.827 421 A HN 0.549 nan 8.150 nan 0.000 0.443 422 D N -0.300 120.132 120.400 0.054 0.000 2.149 422 D HA -0.088 4.551 4.640 -0.001 0.000 0.198 422 D C 2.038 178.387 176.300 0.080 0.000 0.990 422 D CA 1.472 55.509 54.000 0.063 0.000 0.839 422 D CB -0.750 40.088 40.800 0.064 0.000 0.948 422 D HN 0.451 nan 8.370 nan 0.000 0.460 423 G N 0.709 109.555 108.800 0.078 0.000 2.404 423 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.215 423 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.215 423 G C 1.811 176.782 174.900 0.119 0.000 1.174 423 G CA 0.285 45.437 45.100 0.088 0.000 0.780 423 G HN 0.261 nan 8.290 nan 0.000 0.537 424 I N 0.499 121.138 120.570 0.114 0.000 2.252 424 I HA -0.111 4.058 4.170 -0.001 0.000 0.245 424 I C 2.656 178.946 176.117 0.288 0.000 1.102 424 I CA 0.702 62.114 61.300 0.187 0.000 1.385 424 I CB -0.189 37.894 38.000 0.138 0.000 1.064 424 I HN 0.139 nan 8.210 nan 0.000 0.414 425 I N 0.829 121.508 120.570 0.182 0.000 2.163 425 I HA -0.335 3.835 4.170 -0.001 0.000 0.243 425 I C 2.608 178.853 176.117 0.212 0.000 1.085 425 I CA 1.442 62.844 61.300 0.169 0.000 1.347 425 I CB -0.357 37.695 38.000 0.085 0.000 1.044 425 I HN 0.172 nan 8.210 nan 0.000 0.408 426 K N 1.578 122.089 120.400 0.185 0.000 2.057 426 K HA -0.145 4.174 4.320 -0.001 0.000 0.207 426 K C 1.957 178.744 176.600 0.311 0.000 1.049 426 K CA 1.605 58.015 56.287 0.204 0.000 0.931 426 K CB -0.478 32.117 32.500 0.157 0.000 0.714 426 K HN 0.222 nan 8.250 nan 0.000 0.440 427 L N -0.280 121.113 121.223 0.282 0.000 2.042 427 L HA -0.199 4.141 4.340 -0.001 0.000 0.210 427 L C 2.306 179.307 176.870 0.219 0.000 1.076 427 L CA 1.571 56.536 54.840 0.208 0.000 0.749 427 L CB -0.547 41.657 42.059 0.242 0.000 0.893 427 L HN 0.272 nan 8.230 nan 0.000 0.432 428 Y N 0.790 121.189 120.300 0.164 0.000 2.224 428 Y HA -0.287 4.262 4.550 -0.001 0.000 0.289 428 Y C 2.611 178.424 175.900 -0.145 0.000 1.146 428 Y CA 1.577 59.529 58.100 -0.247 0.000 1.182 428 Y CB -0.234 37.992 38.460 -0.390 0.000 0.983 428 Y HN 0.218 nan 8.280 nan 0.000 0.524 429 Q N -1.037 118.768 119.800 0.009 0.000 2.291 429 Q HA -0.171 4.168 4.340 -0.001 0.000 0.206 429 Q C 0.346 176.350 176.000 0.007 0.000 0.976 429 Q CA 1.398 57.189 55.803 -0.021 0.000 0.875 429 Q CB -0.206 28.585 28.738 0.088 0.000 0.927 429 Q HN 0.677 nan 8.270 nan 0.000 0.450 430 H N -1.653 117.344 119.070 -0.122 0.000 2.674 430 H HA 0.216 4.772 4.556 -0.001 0.000 0.235 430 H C 0.586 175.843 175.328 -0.118 0.000 1.330 430 H CA -0.358 55.616 56.048 -0.124 0.000 1.052 430 H CB -0.215 29.503 29.762 -0.074 0.000 1.954 430 H HN 0.165 nan 8.280 nan 0.000 0.566 431 K N 0.920 121.147 120.400 -0.289 0.000 2.152 431 K HA -0.203 4.116 4.320 -0.001 0.000 0.206 431 K C 0.400 176.836 176.600 -0.274 0.000 1.048 431 K CA 1.825 57.994 56.287 -0.196 0.000 0.933 431 K CB 0.000 32.343 32.500 -0.262 0.000 0.721 431 K HN 0.215 nan 8.250 nan 0.000 0.447 432 E N 1.553 121.494 120.200 -0.431 0.000 2.338 432 E HA -0.131 4.219 4.350 -0.001 0.000 0.197 432 E C 1.126 177.427 176.600 -0.499 0.000 1.007 432 E CA 1.178 57.124 56.400 -0.757 0.000 0.849 432 E CB -0.129 29.299 29.700 -0.453 0.000 0.774 432 E HN 0.407 nan 8.360 nan 0.000 0.506 433 D N 0.244 120.494 120.400 -0.249 0.000 2.347 433 D HA 0.007 4.647 4.640 -0.001 0.000 0.215 433 D C 0.338 176.586 176.300 -0.087 0.000 0.976 433 D CA 0.297 54.225 54.000 -0.120 0.000 0.884 433 D CB 0.038 40.831 40.800 -0.013 0.000 0.915 433 D HN 0.245 nan 8.370 nan 0.000 0.526 434 I N 1.742 122.296 120.570 -0.027 0.000 2.556 434 I HA 0.014 4.184 4.170 -0.001 0.000 0.284 434 I C 0.812 176.978 176.117 0.081 0.000 1.114 434 I CA 0.092 61.412 61.300 0.034 0.000 1.418 434 I CB 0.557 38.627 38.000 0.116 0.000 1.394 434 I HN -0.338 nan 8.210 nan 0.000 0.552 435 R N 4.056 124.488 120.500 -0.113 0.000 2.536 435 R HA 0.496 4.836 4.340 -0.001 0.000 0.279 435 R C 0.300 176.592 176.300 -0.014 0.000 1.001 435 R CA -0.692 55.333 56.100 -0.126 0.000 1.027 435 R CB 1.061 31.118 30.300 -0.406 0.000 1.096 435 R HN 0.759 nan 8.270 nan 0.000 0.502 436 G N 1.493 110.278 108.800 -0.024 0.000 2.569 436 G HA2 0.338 4.297 3.960 -0.001 0.000 0.249 436 G HA3 0.338 4.297 3.960 -0.001 0.000 0.249 436 G C -0.430 174.494 174.900 0.041 0.000 1.216 436 G CA -0.551 44.520 45.100 -0.048 0.000 0.845 436 G HN 0.272 nan 8.290 nan 0.000 0.568 437 L N 0.132 121.324 121.223 -0.052 0.000 2.322 437 L HA 0.650 4.989 4.340 -0.001 0.000 0.269 437 L C 0.180 177.060 176.870 0.016 0.000 1.012 437 L CA -0.960 53.872 54.840 -0.014 0.000 0.815 437 L CB 2.280 44.278 42.059 -0.102 0.000 1.295 437 L HN 0.700 nan 8.230 nan 0.000 0.438 438 K N 0.624 121.141 120.400 0.195 0.000 2.469 438 K HA 0.519 4.838 4.320 -0.001 0.000 0.254 438 K C -1.283 175.585 176.600 0.447 0.000 0.939 438 K CA -0.824 55.628 56.287 0.275 0.000 0.812 438 K CB 1.753 34.351 32.500 0.163 0.000 1.301 438 K HN 0.054 nan 8.250 nan 0.000 0.433 439 F N 2.115 122.368 119.950 0.504 0.000 2.563 439 F HA 0.100 4.627 4.527 -0.001 0.000 0.363 439 F C 1.507 177.360 175.800 0.089 0.000 1.123 439 F CA -0.134 57.972 58.000 0.176 0.000 1.307 439 F CB 0.581 39.632 39.000 0.085 0.000 1.115 439 F HN 0.581 nan 8.300 nan 0.000 0.592 440 I N 0.093 120.789 120.570 0.210 0.000 4.323 440 I HA 0.291 4.460 4.170 -0.001 0.000 0.328 440 I C -0.881 175.337 176.117 0.169 0.000 1.310 440 I CA -0.112 61.290 61.300 0.170 0.000 1.186 440 I CB 0.611 38.699 38.000 0.146 0.000 1.130 440 I HN 0.418 nan 8.210 nan 0.000 0.411 441 Y N 2.087 122.376 120.300 -0.018 0.000 2.401 441 Y HA 0.593 5.143 4.550 -0.001 0.000 0.330 441 Y C -1.480 174.334 175.900 -0.143 0.000 1.071 441 Y CA -1.081 56.974 58.100 -0.076 0.000 1.049 441 Y CB 1.510 39.924 38.460 -0.076 0.000 1.239 441 Y HN 0.163 nan 8.280 nan 0.000 0.437 442 E N 8.644 128.225 120.200 -1.030 0.000 2.265 442 E HA 0.451 4.801 4.350 -0.001 0.000 0.262 442 E C -2.859 173.130 176.600 -1.018 0.000 0.889 442 E CA -2.381 53.401 56.400 -1.031 0.000 0.789 442 E CB 1.820 30.832 29.700 -1.147 0.000 1.221 442 E HN 0.454 nan 8.360 nan 0.000 0.414 443 P HA 0.162 nan 4.420 nan 0.000 0.276 443 P C -0.124 176.982 177.300 -0.324 0.000 1.252 443 P CA -0.302 62.513 63.100 -0.475 0.000 0.802 443 P CB 1.090 32.642 31.700 -0.247 0.000 1.035 444 K N -0.205 120.071 120.400 -0.207 0.000 2.211 444 K HA -0.094 4.226 4.320 -0.001 0.000 0.203 444 K C 0.424 176.946 176.600 -0.129 0.000 1.050 444 K CA 1.235 57.425 56.287 -0.161 0.000 0.945 444 K CB -0.033 32.401 32.500 -0.109 0.000 0.732 444 K HN 0.544 nan 8.250 nan 0.000 0.451 445 Q N -0.807 118.920 119.800 -0.122 0.000 2.495 445 Q HA 0.367 4.706 4.340 -0.001 0.000 0.287 445 Q C -0.719 175.193 176.000 -0.148 0.000 1.078 445 Q CA -0.965 54.778 55.803 -0.100 0.000 0.793 445 Q CB 1.178 29.876 28.738 -0.067 0.000 1.459 445 Q HN -0.125 nan 8.270 nan 0.000 0.422 446 L N 0.555 121.672 121.223 -0.177 0.000 3.739 446 L HA -0.288 4.052 4.340 -0.001 0.000 0.442 446 L C 1.412 177.927 176.870 -0.591 0.000 1.241 446 L CA 1.530 56.099 54.840 -0.450 0.000 0.819 446 L CB -1.209 40.647 42.059 -0.339 0.000 1.679 446 L HN 0.877 nan 8.230 nan 0.000 0.889 447 R N -0.727 119.598 120.500 -0.292 0.000 2.148 447 R HA -0.171 4.168 4.340 -0.001 0.000 0.227 447 R C 2.150 178.363 176.300 -0.144 0.000 1.103 447 R CA 1.826 57.810 56.100 -0.193 0.000 0.983 447 R CB -0.659 29.585 30.300 -0.092 0.000 0.874 447 R HN 0.527 nan 8.270 nan 0.000 0.451 448 F N -0.466 119.389 119.950 -0.159 0.000 2.269 448 F HA 0.037 4.564 4.527 -0.001 0.000 0.301 448 F C 1.419 177.136 175.800 -0.139 0.000 1.082 448 F CA 0.240 58.169 58.000 -0.118 0.000 1.360 448 F CB -0.598 38.270 39.000 -0.219 0.000 1.041 448 F HN -0.202 nan 8.300 nan 0.000 0.512 449 F N 1.820 121.121 119.950 -1.082 0.000 2.084 449 F HA -0.048 4.479 4.527 -0.001 0.000 0.296 449 F C 2.579 178.212 175.800 -0.277 0.000 1.111 449 F CA 1.687 59.159 58.000 -0.880 0.000 1.224 449 F CB -1.267 37.190 39.000 -0.905 0.000 0.991 449 F HN 0.227 nan 8.300 nan 0.000 0.471 450 T N -3.241 111.318 114.554 0.009 0.000 3.058 450 T HA 0.616 4.966 4.350 -0.001 0.000 0.278 450 T C 0.569 175.368 174.700 0.164 0.000 0.974 450 T CA 0.092 62.255 62.100 0.104 0.000 0.893 450 T CB -0.560 68.382 68.868 0.122 0.000 1.138 450 T HN 0.151 nan 8.240 nan 0.000 0.529 451 A N 1.893 124.745 122.820 0.054 0.000 2.483 451 A HA 0.605 4.924 4.320 -0.001 0.000 0.238 451 A C 0.288 177.786 177.584 -0.144 0.000 1.070 451 A CA -0.219 51.773 52.037 -0.074 0.000 0.770 451 A CB 0.154 19.113 19.000 -0.068 0.000 1.008 451 A HN 0.608 nan 8.150 nan 0.000 0.497 452 R N 0.196 120.572 120.500 -0.207 0.000 2.740 452 R HA 0.678 5.018 4.340 -0.001 0.000 0.282 452 R C -1.476 174.549 176.300 -0.458 0.000 0.969 452 R CA -0.326 55.662 56.100 -0.187 0.000 0.918 452 R CB 1.610 31.942 30.300 0.054 0.000 1.175 452 R HN 0.657 nan 8.270 nan 0.000 0.464 453 F N -0.446 119.614 119.950 0.184 0.000 2.618 453 F HA 0.473 4.999 4.527 -0.001 0.000 0.332 453 F C 0.034 175.949 175.800 0.192 0.000 1.061 453 F CA -0.694 57.393 58.000 0.145 0.000 0.974 453 F CB 1.804 40.836 39.000 0.054 0.000 1.310 453 F HN 0.356 nan 8.300 nan 0.000 0.491 454 D N -1.174 119.401 120.400 0.292 0.000 2.579 454 D HA 0.306 4.946 4.640 -0.001 0.000 0.257 454 D C -1.525 174.718 176.300 -0.095 0.000 1.176 454 D CA -0.564 53.508 54.000 0.120 0.000 0.914 454 D CB 1.293 42.204 40.800 0.185 0.000 1.431 454 D HN 0.197 nan 8.370 nan 0.000 0.454 455 Y N 0.684 120.926 120.300 -0.096 0.000 2.497 455 Y HA 0.243 4.793 4.550 -0.001 0.000 0.334 455 Y C 1.215 177.094 175.900 -0.034 0.000 1.199 455 Y CA 0.032 58.053 58.100 -0.132 0.000 1.425 455 Y CB 0.241 38.603 38.460 -0.163 0.000 1.291 455 Y HN 0.226 nan 8.280 nan 0.000 0.562 456 I N 0.000 120.663 120.570 0.155 0.000 2.984 456 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 456 I CA 0.000 61.345 61.300 0.076 0.000 1.566 456 I CB 0.000 38.010 38.000 0.017 0.000 1.214 456 I HN 0.000 nan 8.210 nan 0.000 0.494