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 2wv0_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNINKQSPIP IYYQIMEQLK TQIKNGELQP DMPLPSEREY AEQFGISRMT DATA SEQUENCE VRQALSNLVN EGLLYRLKGR GTFVSKPKME QALQGLTSFT EDMKSRGMTP DATA SEQUENCE GSRLIDYQLI DSTEELAAIL GCGHPSSIHK ITRVRLANDI PMAIESSHIP DATA SEQUENCE FELAGELNES HFQSSIYDHI ERYNSIPISR AKQELEPSAA TTEEANILGI DATA SEQUENCE QKGAPVLLIK RTTYLQNGTA FEHAKSVYRG DRYTFVHYMD RL 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 0.000 176.470 176.300 0.284 0.000 1.140 1 M CA 0.000 55.443 55.300 0.238 0.000 0.988 1 M CB 0.000 32.848 32.600 0.414 0.000 1.302 2 N N 2.356 121.167 118.700 0.184 0.000 2.319 2 N HA 0.839 5.579 4.740 0.000 0.000 0.305 2 N C -1.617 173.934 175.510 0.069 0.000 1.103 2 N CA -0.800 52.342 53.050 0.153 0.000 0.815 2 N CB 1.817 40.356 38.487 0.086 0.000 1.288 2 N HN 0.461 nan 8.380 nan 0.000 0.493 3 I N 1.243 121.850 120.570 0.062 0.000 2.466 3 I HA 0.336 4.506 4.170 0.000 0.000 0.289 3 I C -0.784 175.330 176.117 -0.005 0.000 1.026 3 I CA -0.534 60.738 61.300 -0.047 0.000 1.078 3 I CB 1.497 39.405 38.000 -0.153 0.000 1.249 3 I HN 0.711 nan 8.210 nan 0.000 0.429 4 N N 5.765 124.451 118.700 -0.023 0.000 2.546 4 N HA 0.254 4.994 4.740 0.000 0.000 0.238 4 N C 0.681 176.181 175.510 -0.017 0.000 0.984 4 N CA -0.210 52.834 53.050 -0.010 0.000 0.935 4 N CB 1.252 39.734 38.487 -0.008 0.000 1.122 4 N HN 0.452 nan 8.380 nan 0.000 0.510 5 K N 1.744 122.141 120.400 -0.005 0.000 2.217 5 K HA -0.044 4.276 4.320 0.000 0.000 0.202 5 K C 0.860 177.457 176.600 -0.006 0.000 1.051 5 K CA 0.914 57.198 56.287 -0.004 0.000 0.952 5 K CB 0.352 32.858 32.500 0.009 0.000 0.736 5 K HN 0.366 nan 8.250 nan 0.000 0.453 6 Q N 0.673 120.471 119.800 -0.004 0.000 2.472 6 Q HA 0.079 4.419 4.340 0.000 0.000 0.208 6 Q C 0.375 176.366 176.000 -0.014 0.000 0.958 6 Q CA 0.316 56.116 55.803 -0.006 0.000 0.932 6 Q CB 0.361 29.098 28.738 -0.002 0.000 1.007 6 Q HN 0.047 nan 8.270 nan 0.000 0.508 7 S N 0.775 116.463 115.700 -0.020 0.000 2.565 7 S HA 0.147 4.617 4.470 0.000 0.000 0.276 7 S C -1.484 173.092 174.600 -0.040 0.000 1.326 7 S CA -1.430 56.752 58.200 -0.030 0.000 1.045 7 S CB 0.630 63.810 63.200 -0.034 0.000 0.918 7 S HN 0.083 nan 8.310 nan 0.000 0.505 8 P HA -0.029 nan 4.420 nan 0.000 0.221 8 P C 0.200 177.443 177.300 -0.094 0.000 1.145 8 P CA 0.801 63.864 63.100 -0.061 0.000 0.795 8 P CB -0.174 31.489 31.700 -0.062 0.000 0.775 9 I N 2.098 122.597 120.570 -0.118 0.000 2.587 9 I HA 0.064 4.234 4.170 0.000 0.000 0.284 9 I C -1.943 174.095 176.117 -0.132 0.000 1.134 9 I CA -2.033 59.153 61.300 -0.190 0.000 1.410 9 I CB -0.113 37.779 38.000 -0.180 0.000 1.392 9 I HN -0.179 nan 8.210 nan 0.000 0.545 10 P HA 0.031 nan 4.420 nan 0.000 0.265 10 P C 0.905 178.168 177.300 -0.062 0.000 1.187 10 P CA 0.177 63.253 63.100 -0.039 0.000 0.766 10 P CB 0.706 32.436 31.700 0.049 0.000 0.820 11 I N 2.101 122.670 120.570 -0.003 0.000 2.127 11 I HA -0.312 3.858 4.170 0.000 0.000 0.241 11 I C 2.257 178.324 176.117 -0.082 0.000 1.075 11 I CA 1.789 63.059 61.300 -0.050 0.000 1.334 11 I CB -0.728 37.257 38.000 -0.025 0.000 1.040 11 I HN 0.500 nan 8.210 nan 0.000 0.405 12 Y N 0.078 120.352 120.300 -0.044 0.000 2.315 12 Y HA -0.337 4.214 4.550 0.000 0.000 0.288 12 Y C 2.395 178.278 175.900 -0.028 0.000 1.154 12 Y CA 1.401 59.468 58.100 -0.056 0.000 1.229 12 Y CB -1.260 37.184 38.460 -0.026 0.000 0.980 12 Y HN 0.205 nan 8.280 nan 0.000 0.540 13 Y N 1.363 120.998 120.300 -1.107 0.000 2.220 13 Y HA -0.150 4.400 4.550 0.000 0.000 0.291 13 Y C 2.434 178.088 175.900 -0.409 0.000 1.129 13 Y CA 1.900 59.487 58.100 -0.855 0.000 1.161 13 Y CB -0.255 37.763 38.460 -0.737 0.000 0.997 13 Y HN 0.227 nan 8.280 nan 0.000 0.522 14 Q N -0.001 119.735 119.800 -0.108 0.000 2.170 14 Q HA -0.176 4.164 4.340 0.000 0.000 0.203 14 Q C 2.178 178.045 176.000 -0.222 0.000 0.976 14 Q CA 1.911 57.644 55.803 -0.116 0.000 0.858 14 Q CB -0.081 28.586 28.738 -0.117 0.000 0.907 14 Q HN 0.588 nan 8.270 nan 0.000 0.433 15 I N 0.020 120.420 120.570 -0.284 0.000 2.193 15 I HA -0.257 3.913 4.170 0.000 0.000 0.240 15 I C 2.391 178.357 176.117 -0.251 0.000 1.084 15 I CA 0.899 62.011 61.300 -0.313 0.000 1.365 15 I CB -0.259 37.535 38.000 -0.343 0.000 1.064 15 I HN 0.237 nan 8.210 nan 0.000 0.410 16 M N 0.373 119.818 119.600 -0.258 0.000 2.088 16 M HA -0.259 4.221 4.480 0.000 0.000 0.256 16 M C 2.225 178.378 176.300 -0.245 0.000 1.071 16 M CA 1.859 57.013 55.300 -0.243 0.000 1.097 16 M CB -0.407 32.014 32.600 -0.298 0.000 1.315 16 M HN 0.182 nan 8.290 nan 0.000 0.406 17 E N -0.162 119.852 120.200 -0.310 0.000 2.208 17 E HA -0.157 4.193 4.350 0.000 0.000 0.193 17 E C 1.870 178.392 176.600 -0.131 0.000 0.988 17 E CA 1.062 57.319 56.400 -0.239 0.000 0.828 17 E CB -0.274 29.266 29.700 -0.266 0.000 0.763 17 E HN 0.662 nan 8.360 nan 0.000 0.478 18 Q N -0.059 119.671 119.800 -0.117 0.000 2.269 18 Q HA 0.101 4.441 4.340 0.000 0.000 0.201 18 Q C 2.327 178.308 176.000 -0.031 0.000 0.946 18 Q CA 0.234 56.005 55.803 -0.055 0.000 0.877 18 Q CB 0.227 28.945 28.738 -0.033 0.000 0.963 18 Q HN 0.234 nan 8.270 nan 0.000 0.472 19 L N 0.513 121.699 121.223 -0.063 0.000 2.056 19 L HA -0.167 4.173 4.340 0.000 0.000 0.207 19 L C 2.220 179.071 176.870 -0.032 0.000 1.078 19 L CA 1.119 55.936 54.840 -0.040 0.000 0.749 19 L CB -0.348 41.662 42.059 -0.082 0.000 0.901 19 L HN 0.134 nan 8.230 nan 0.000 0.433 20 K N -0.394 119.972 120.400 -0.057 0.000 2.103 20 K HA -0.157 4.163 4.320 0.000 0.000 0.207 20 K C 2.061 178.647 176.600 -0.024 0.000 1.048 20 K CA 1.878 58.138 56.287 -0.045 0.000 0.930 20 K CB -0.307 32.151 32.500 -0.070 0.000 0.716 20 K HN 0.324 nan 8.250 nan 0.000 0.444 21 T N 1.561 116.101 114.554 -0.023 0.000 2.737 21 T HA -0.142 4.208 4.350 0.000 0.000 0.265 21 T C 1.879 176.582 174.700 0.006 0.000 1.038 21 T CA 1.083 63.179 62.100 -0.007 0.000 1.144 21 T CB -0.129 68.737 68.868 -0.004 0.000 0.866 21 T HN 0.286 nan 8.240 nan 0.000 0.434 22 Q N 0.314 120.122 119.800 0.013 0.000 2.112 22 Q HA -0.114 4.227 4.340 0.000 0.000 0.206 22 Q C 2.397 178.410 176.000 0.021 0.000 0.987 22 Q CA 1.419 57.237 55.803 0.025 0.000 0.858 22 Q CB -0.500 28.263 28.738 0.043 0.000 0.905 22 Q HN 0.549 nan 8.270 nan 0.000 0.420 23 I N 1.038 121.618 120.570 0.016 0.000 2.142 23 I HA -0.275 3.896 4.170 0.000 0.000 0.240 23 I C 2.833 178.957 176.117 0.012 0.000 1.078 23 I CA 1.719 63.029 61.300 0.017 0.000 1.343 23 I CB -0.650 37.358 38.000 0.014 0.000 1.046 23 I HN 0.162 nan 8.210 nan 0.000 0.405 24 K N 1.484 121.888 120.400 0.006 0.000 2.286 24 K HA -0.186 4.134 4.320 0.000 0.000 0.203 24 K C 1.233 177.836 176.600 0.005 0.000 1.045 24 K CA 2.036 58.325 56.287 0.004 0.000 0.935 24 K CB -1.493 31.008 32.500 0.001 0.000 0.737 24 K HN 0.849 nan 8.250 nan 0.000 0.460 25 N N -2.490 116.216 118.700 0.009 0.000 2.184 25 N HA 0.213 4.953 4.740 0.000 0.000 0.206 25 N C 0.954 176.471 175.510 0.012 0.000 1.151 25 N CA 0.295 53.350 53.050 0.009 0.000 0.878 25 N CB 0.861 39.355 38.487 0.010 0.000 1.014 25 N HN 0.388 nan 8.380 nan 0.000 0.512 26 G N 0.236 109.044 108.800 0.015 0.000 2.225 26 G HA2 -0.366 3.594 3.960 0.000 0.000 0.264 26 G HA3 -0.366 3.594 3.960 0.000 0.000 0.264 26 G C 0.597 175.508 174.900 0.018 0.000 1.060 26 G CA 0.575 45.686 45.100 0.017 0.000 0.833 26 G HN 0.640 nan 8.290 nan 0.000 0.498 27 E N -0.897 119.316 120.200 0.021 0.000 2.371 27 E HA 0.563 4.913 4.350 0.000 0.000 0.194 27 E C 1.113 177.728 176.600 0.026 0.000 1.012 27 E CA 1.092 57.506 56.400 0.022 0.000 0.860 27 E CB 0.228 29.943 29.700 0.026 0.000 0.811 27 E HN 0.826 nan 8.360 nan 0.000 0.502 28 L N 1.705 122.946 121.223 0.029 0.000 2.349 28 L HA 0.334 4.674 4.340 0.000 0.000 0.278 28 L C -0.379 176.512 176.870 0.034 0.000 0.996 28 L CA -0.886 53.974 54.840 0.032 0.000 0.825 28 L CB 2.235 44.317 42.059 0.038 0.000 1.243 28 L HN 0.153 nan 8.230 nan 0.000 0.412 29 Q N 3.571 123.393 119.800 0.037 0.000 2.259 29 Q HA 0.377 4.717 4.340 0.000 0.000 0.246 29 Q C -2.298 173.740 176.000 0.063 0.000 0.920 29 Q CA -1.938 53.891 55.803 0.043 0.000 0.895 29 Q CB 1.309 30.071 28.738 0.040 0.000 1.220 29 Q HN 0.251 nan 8.270 nan 0.000 0.439 30 P HA -0.055 nan 4.420 nan 0.000 0.265 30 P C -0.555 176.821 177.300 0.125 0.000 1.193 30 P CA 0.483 63.640 63.100 0.094 0.000 0.765 30 P CB 0.400 32.144 31.700 0.074 0.000 0.823 31 D N -0.573 119.942 120.400 0.193 0.000 3.046 31 D HA -0.136 4.504 4.640 0.000 0.000 0.210 31 D C -0.142 176.321 176.300 0.272 0.000 1.124 31 D CA 1.179 55.330 54.000 0.252 0.000 0.986 31 D CB -1.096 39.809 40.800 0.175 0.000 1.118 31 D HN 0.283 nan 8.370 nan 0.000 0.416 32 M N 0.555 120.281 119.600 0.210 0.000 2.233 32 M HA 0.332 4.812 4.480 0.000 0.000 0.355 32 M C -2.019 174.355 176.300 0.124 0.000 1.191 32 M CA -2.344 53.065 55.300 0.181 0.000 1.101 32 M CB 0.287 32.938 32.600 0.085 0.000 1.592 32 M HN -0.243 nan 8.290 nan 0.000 0.461 33 P HA 0.168 nan 4.420 nan 0.000 0.266 33 P C -0.688 176.447 177.300 -0.275 0.000 1.195 33 P CA -0.194 62.621 63.100 -0.474 0.000 0.768 33 P CB 0.442 31.886 31.700 -0.426 0.000 0.838 34 L N 4.909 125.945 121.223 -0.312 0.000 2.431 34 L HA 0.481 4.822 4.340 0.000 0.000 0.260 34 L C -1.766 175.003 176.870 -0.169 0.000 1.098 34 L CA -1.855 52.905 54.840 -0.133 0.000 0.800 34 L CB -0.641 41.415 42.059 -0.005 0.000 1.210 34 L HN 0.306 nan 8.230 nan 0.000 0.465 35 P HA 0.210 nan 4.420 nan 0.000 0.268 35 P C -0.541 176.656 177.300 -0.171 0.000 1.208 35 P CA -0.040 62.854 63.100 -0.343 0.000 0.777 35 P CB 0.235 31.426 31.700 -0.848 0.000 0.875 36 S N 0.694 116.308 115.700 -0.143 0.000 2.641 36 S HA 0.084 4.554 4.470 0.000 0.000 0.261 36 S C 1.268 175.908 174.600 0.068 0.000 1.257 36 S CA -0.206 57.973 58.200 -0.034 0.000 0.983 36 S CB -0.063 63.106 63.200 -0.051 0.000 0.990 36 S HN 0.481 nan 8.310 nan 0.000 0.572 37 E N 0.465 120.720 120.200 0.091 0.000 2.058 37 E HA -0.162 4.188 4.350 0.000 0.000 0.194 37 E C 2.859 179.525 176.600 0.110 0.000 0.997 37 E CA 1.701 58.180 56.400 0.132 0.000 0.801 37 E CB -0.302 29.445 29.700 0.080 0.000 0.746 37 E HN 0.698 nan 8.360 nan 0.000 0.450 38 R N 1.406 121.933 120.500 0.045 0.000 2.091 38 R HA -0.220 4.120 4.340 0.000 0.000 0.238 38 R C 1.902 178.201 176.300 -0.001 0.000 1.136 38 R CA 2.092 58.205 56.100 0.021 0.000 0.959 38 R CB -1.363 28.935 30.300 -0.003 0.000 0.856 38 R HN 0.283 nan 8.270 nan 0.000 0.437 39 E N -0.898 119.269 120.200 -0.055 0.000 2.051 39 E HA -0.138 4.212 4.350 0.000 0.000 0.192 39 E C 2.033 178.547 176.600 -0.143 0.000 0.991 39 E CA 1.494 57.807 56.400 -0.144 0.000 0.799 39 E CB -0.233 29.314 29.700 -0.256 0.000 0.748 39 E HN 0.712 nan 8.360 nan 0.000 0.449 40 Y N 0.617 120.897 120.300 -0.033 0.000 2.145 40 Y HA -0.202 4.348 4.550 0.000 0.000 0.286 40 Y C 2.358 178.306 175.900 0.080 0.000 1.145 40 Y CA 1.037 59.144 58.100 0.011 0.000 1.148 40 Y CB -0.906 37.643 38.460 0.148 0.000 0.981 40 Y HN 0.052 nan 8.280 nan 0.000 0.507 41 A N 0.313 123.286 122.820 0.254 0.000 1.903 41 A HA -0.305 4.016 4.320 0.000 0.000 0.219 41 A C 2.234 179.887 177.584 0.114 0.000 1.191 41 A CA 2.845 54.993 52.037 0.184 0.000 0.638 41 A CB -1.292 17.778 19.000 0.117 0.000 0.823 41 A HN 0.502 nan 8.150 nan 0.000 0.451 42 E N -0.828 119.396 120.200 0.039 0.000 2.106 42 E HA -0.230 4.120 4.350 0.000 0.000 0.192 42 E C 1.989 178.554 176.600 -0.058 0.000 0.984 42 E CA 1.567 57.962 56.400 -0.008 0.000 0.806 42 E CB -0.755 28.923 29.700 -0.036 0.000 0.750 42 E HN 0.847 nan 8.360 nan 0.000 0.458 43 Q N -1.748 117.960 119.800 -0.153 0.000 2.124 43 Q HA -0.073 4.267 4.340 0.000 0.000 0.202 43 Q C 1.412 177.186 176.000 -0.377 0.000 0.977 43 Q CA 1.968 57.556 55.803 -0.359 0.000 0.850 43 Q CB -0.149 28.218 28.738 -0.619 0.000 0.901 43 Q HN 0.624 nan 8.270 nan 0.000 0.429 44 F N -1.601 118.389 119.950 0.067 0.000 2.731 44 F HA 0.359 4.887 4.527 0.000 0.000 0.298 44 F C 1.219 177.042 175.800 0.038 0.000 1.106 44 F CA 0.417 58.449 58.000 0.053 0.000 1.329 44 F CB 0.760 39.795 39.000 0.059 0.000 1.100 44 F HN 0.114 nan 8.300 nan 0.000 0.592 45 G N 2.148 111.052 108.800 0.174 0.000 2.256 45 G HA2 -0.262 3.698 3.960 0.000 0.000 0.272 45 G HA3 -0.262 3.698 3.960 0.000 0.000 0.272 45 G C -0.084 174.888 174.900 0.120 0.000 1.076 45 G CA 0.453 45.621 45.100 0.114 0.000 0.882 45 G HN 0.498 nan 8.290 nan 0.000 0.497 46 I N -3.269 117.389 120.570 0.146 0.000 3.239 46 I HA 0.877 5.047 4.170 0.000 0.000 0.314 46 I C 0.573 176.747 176.117 0.096 0.000 1.126 46 I CA -1.016 60.352 61.300 0.115 0.000 0.973 46 I CB 1.600 39.671 38.000 0.119 0.000 1.252 46 I HN 0.223 nan 8.210 nan 0.000 0.463 47 S N 0.824 116.566 115.700 0.071 0.000 2.558 47 S HA 0.248 4.718 4.470 0.000 0.000 0.287 47 S C 1.406 176.048 174.600 0.069 0.000 1.321 47 S CA 0.596 58.830 58.200 0.057 0.000 1.048 47 S CB 0.943 64.167 63.200 0.040 0.000 0.844 47 S HN 0.933 nan 8.310 nan 0.000 0.512 48 R N 3.899 124.433 120.500 0.058 0.000 2.115 48 R HA 0.034 4.375 4.340 0.000 0.000 0.226 48 R C 2.119 178.448 176.300 0.048 0.000 1.100 48 R CA 1.870 58.007 56.100 0.062 0.000 0.980 48 R CB -1.131 29.197 30.300 0.048 0.000 0.875 48 R HN 0.824 nan 8.270 nan 0.000 0.445 49 M N 1.113 120.731 119.600 0.030 0.000 2.374 49 M HA -0.038 4.443 4.480 0.000 0.000 0.264 49 M C 1.887 178.189 176.300 0.004 0.000 1.067 49 M CA 1.810 57.116 55.300 0.011 0.000 1.103 49 M CB -0.876 31.724 32.600 0.000 0.000 1.402 49 M HN 0.402 nan 8.290 nan 0.000 0.444 50 T N 0.424 114.992 114.554 0.025 0.000 2.851 50 T HA -0.016 4.335 4.350 0.000 0.000 0.262 50 T C 2.122 176.850 174.700 0.045 0.000 1.043 50 T CA 0.957 63.078 62.100 0.036 0.000 1.140 50 T CB -0.247 68.655 68.868 0.056 0.000 0.872 50 T HN 0.145 nan 8.240 nan 0.000 0.446 51 V N 1.895 121.840 119.914 0.051 0.000 2.295 51 V HA -0.178 3.942 4.120 0.000 0.000 0.246 51 V C 3.254 179.360 176.094 0.019 0.000 1.049 51 V CA 2.271 64.594 62.300 0.039 0.000 1.024 51 V CB -1.271 30.620 31.823 0.114 0.000 0.648 51 V HN 0.537 nan 8.190 nan 0.000 0.447 52 R N -0.119 120.397 120.500 0.026 0.000 2.103 52 R HA -0.277 4.063 4.340 0.000 0.000 0.242 52 R C 2.175 178.468 176.300 -0.012 0.000 1.142 52 R CA 2.357 58.464 56.100 0.010 0.000 0.960 52 R CB -1.313 28.992 30.300 0.008 0.000 0.858 52 R HN 0.707 nan 8.270 nan 0.000 0.439 53 Q N -0.832 118.947 119.800 -0.034 0.000 2.124 53 Q HA -0.069 4.271 4.340 0.000 0.000 0.202 53 Q C 2.419 178.404 176.000 -0.024 0.000 0.977 53 Q CA 1.621 57.365 55.803 -0.098 0.000 0.850 53 Q CB -0.285 28.320 28.738 -0.222 0.000 0.901 53 Q HN 0.670 nan 8.270 nan 0.000 0.429 54 A N 0.506 123.367 122.820 0.067 0.000 1.872 54 A HA -0.112 4.208 4.320 0.000 0.000 0.214 54 A C 2.015 179.611 177.584 0.020 0.000 1.187 54 A CA 0.953 53.059 52.037 0.114 0.000 0.614 54 A CB -0.606 18.413 19.000 0.031 0.000 0.826 54 A HN 0.406 nan 8.150 nan 0.000 0.442 55 L N -0.375 120.841 121.223 -0.013 0.000 2.046 55 L HA -0.150 4.190 4.340 0.000 0.000 0.208 55 L C 2.812 179.684 176.870 0.002 0.000 1.077 55 L CA 1.530 56.361 54.840 -0.016 0.000 0.747 55 L CB -0.564 41.490 42.059 -0.009 0.000 0.896 55 L HN 0.309 nan 8.230 nan 0.000 0.432 56 S N 0.018 115.720 115.700 0.004 0.000 2.383 56 S HA -0.123 4.347 4.470 0.000 0.000 0.227 56 S C 1.702 176.310 174.600 0.013 0.000 1.026 56 S CA 1.189 59.393 58.200 0.007 0.000 0.981 56 S CB -0.329 62.868 63.200 -0.005 0.000 0.818 56 S HN 0.434 nan 8.310 nan 0.000 0.472 57 N N 1.720 120.430 118.700 0.016 0.000 2.188 57 N HA 0.060 4.800 4.740 0.000 0.000 0.184 57 N C 1.551 177.079 175.510 0.030 0.000 1.018 57 N CA 0.753 53.822 53.050 0.033 0.000 0.858 57 N CB -0.512 38.021 38.487 0.077 0.000 0.989 57 N HN 0.335 nan 8.380 nan 0.000 0.426 58 L N -0.070 121.166 121.223 0.020 0.000 2.093 58 L HA -0.070 4.270 4.340 0.000 0.000 0.208 58 L C 2.053 178.940 176.870 0.028 0.000 1.085 58 L CA 0.515 55.362 54.840 0.011 0.000 0.755 58 L CB -0.311 41.743 42.059 -0.009 0.000 0.904 58 L HN -0.013 nan 8.230 nan 0.000 0.435 59 V N 0.743 120.678 119.914 0.034 0.000 2.295 59 V HA -0.329 3.791 4.120 0.000 0.000 0.246 59 V C 2.836 178.964 176.094 0.056 0.000 1.049 59 V CA 2.343 64.677 62.300 0.057 0.000 1.024 59 V CB -1.468 30.389 31.823 0.057 0.000 0.648 59 V HN 0.698 nan 8.190 nan 0.000 0.447 60 N N -0.419 118.306 118.700 0.041 0.000 2.289 60 N HA -0.226 4.514 4.740 0.000 0.000 0.184 60 N C 1.730 177.261 175.510 0.036 0.000 1.016 60 N CA 1.598 54.670 53.050 0.036 0.000 0.872 60 N CB -0.512 37.992 38.487 0.028 0.000 0.973 60 N HN 0.749 nan 8.380 nan 0.000 0.433 61 E N -1.318 118.902 120.200 0.034 0.000 2.478 61 E HA 0.206 4.556 4.350 0.000 0.000 0.194 61 E C 1.274 177.895 176.600 0.035 0.000 1.045 61 E CA 0.215 56.632 56.400 0.030 0.000 0.868 61 E CB 0.100 29.812 29.700 0.021 0.000 0.885 61 E HN 0.654 nan 8.360 nan 0.000 0.505 62 G N 1.459 110.288 108.800 0.049 0.000 2.148 62 G HA2 -0.304 3.656 3.960 0.000 0.000 0.254 62 G HA3 -0.304 3.656 3.960 0.000 0.000 0.254 62 G C 0.824 175.767 174.900 0.072 0.000 0.981 62 G CA 0.378 45.517 45.100 0.064 0.000 0.670 62 G HN 0.275 nan 8.290 nan 0.000 0.528 63 L N -1.141 120.116 121.223 0.057 0.000 2.240 63 L HA 0.374 4.714 4.340 0.000 0.000 0.211 63 L C 1.377 178.291 176.870 0.073 0.000 1.106 63 L CA 0.826 55.696 54.840 0.050 0.000 0.793 63 L CB -0.076 41.994 42.059 0.019 0.000 0.927 63 L HN 0.286 nan 8.230 nan 0.000 0.446 64 L N -2.015 119.259 121.223 0.085 0.000 2.359 64 L HA 0.425 4.765 4.340 0.000 0.000 0.256 64 L C -1.068 175.903 176.870 0.169 0.000 1.026 64 L CA -1.109 53.779 54.840 0.080 0.000 0.828 64 L CB 1.992 44.056 42.059 0.009 0.000 1.406 64 L HN -0.129 nan 8.230 nan 0.000 0.413 65 Y N -1.150 119.218 120.300 0.114 0.000 2.633 65 Y HA 0.826 5.377 4.550 0.000 0.000 0.339 65 Y C -0.707 175.299 175.900 0.176 0.000 1.045 65 Y CA -1.268 56.897 58.100 0.108 0.000 1.098 65 Y CB 1.383 39.886 38.460 0.071 0.000 1.296 65 Y HN 0.373 nan 8.280 nan 0.000 0.494 66 R N 0.407 121.090 120.500 0.306 0.000 2.923 66 R HA 0.660 5.000 4.340 0.000 0.000 0.252 66 R C -0.430 176.080 176.300 0.350 0.000 1.130 66 R CA -0.833 55.431 56.100 0.274 0.000 1.043 66 R CB 1.574 31.973 30.300 0.165 0.000 1.205 66 R HN 0.873 nan 8.270 nan 0.000 0.495 67 L N -0.657 120.727 121.223 0.268 0.000 2.860 67 L HA 0.330 4.670 4.340 0.000 0.000 0.251 67 L C -0.108 176.835 176.870 0.121 0.000 1.041 67 L CA 0.032 54.974 54.840 0.170 0.000 0.985 67 L CB 0.782 42.903 42.059 0.103 0.000 1.656 67 L HN 0.672 nan 8.230 nan 0.000 0.526 68 K N 0.824 121.308 120.400 0.140 0.000 2.592 68 K HA 0.575 4.895 4.320 0.000 0.000 0.259 68 K C -0.077 176.581 176.600 0.096 0.000 0.937 68 K CA -0.002 56.343 56.287 0.097 0.000 0.874 68 K CB 0.635 33.182 32.500 0.078 0.000 1.339 68 K HN 0.486 nan 8.250 nan 0.000 0.425 69 G N -0.465 108.375 108.800 0.067 0.000 2.796 69 G HA2 0.284 4.244 3.960 0.000 0.000 0.226 69 G HA3 0.284 4.244 3.960 0.000 0.000 0.226 69 G C 0.874 175.805 174.900 0.052 0.000 1.381 69 G CA 0.973 46.104 45.100 0.052 0.000 0.867 69 G HN 2.233 nan 8.290 nan 0.000 0.552 70 R N 0.098 120.618 120.500 0.033 0.000 2.276 70 R HA 0.519 4.859 4.340 0.000 0.000 0.203 70 R C 2.151 178.458 176.300 0.011 0.000 1.017 70 R CA 1.936 58.051 56.100 0.026 0.000 1.010 70 R CB -0.788 29.523 30.300 0.019 0.000 0.900 70 R HN 2.443 nan 8.270 nan 0.000 0.469 71 G N -0.344 108.455 108.800 -0.002 0.000 2.391 71 G HA2 0.304 4.264 3.960 0.000 0.000 0.234 71 G HA3 0.304 4.264 3.960 0.000 0.000 0.234 71 G C -0.124 174.704 174.900 -0.121 0.000 1.284 71 G CA 0.864 45.916 45.100 -0.080 0.000 0.873 71 G HN 0.410 nan 8.290 nan 0.000 0.549 72 T N 0.780 115.157 114.554 -0.294 0.000 2.876 72 T HA 0.664 5.014 4.350 0.000 0.000 0.289 72 T C -1.163 173.198 174.700 -0.565 0.000 1.014 72 T CA -0.527 61.414 62.100 -0.265 0.000 0.986 72 T CB 0.577 69.377 68.868 -0.112 0.000 1.021 72 T HN 0.290 nan 8.240 nan 0.000 0.458 73 F N 2.169 121.875 119.950 -0.406 0.000 2.551 73 F HA 0.565 5.092 4.527 0.000 0.000 0.316 73 F C 0.060 175.593 175.800 -0.445 0.000 1.089 73 F CA -1.094 56.600 58.000 -0.510 0.000 0.915 73 F CB 1.808 40.262 39.000 -0.910 0.000 1.186 73 F HN 0.204 nan 8.300 nan 0.000 0.456 74 V N 2.179 122.088 119.914 -0.009 0.000 2.529 74 V HA 0.084 4.204 4.120 0.000 0.000 0.292 74 V C 0.266 176.467 176.094 0.178 0.000 1.028 74 V CA -0.153 62.181 62.300 0.056 0.000 1.074 74 V CB 0.575 32.439 31.823 0.070 0.000 0.958 74 V HN 0.784 nan 8.190 nan 0.000 0.481 75 S N 3.718 119.546 115.700 0.213 0.000 2.580 75 S HA 0.485 4.955 4.470 0.000 0.000 0.274 75 S C 0.515 175.218 174.600 0.173 0.000 1.329 75 S CA -0.477 57.908 58.200 0.308 0.000 1.036 75 S CB 0.809 64.155 63.200 0.244 0.000 0.919 75 S HN 0.894 nan 8.310 nan 0.000 0.515 76 K N 3.825 124.308 120.400 0.138 0.000 2.299 76 K HA 0.463 4.783 4.320 0.000 0.000 0.268 76 K C -2.310 174.310 176.600 0.032 0.000 1.075 76 K CA -1.869 54.460 56.287 0.068 0.000 0.936 76 K CB -0.653 31.877 32.500 0.050 0.000 1.228 76 K HN 0.595 nan 8.250 nan 0.000 0.454 77 P HA 0.284 nan 4.420 nan 0.000 0.271 77 P C -0.117 177.180 177.300 -0.005 0.000 1.216 77 P CA -0.374 62.733 63.100 0.011 0.000 0.776 77 P CB 0.779 32.484 31.700 0.009 0.000 0.881 78 K N 3.253 123.648 120.400 -0.010 0.000 2.378 78 K HA 0.168 4.488 4.320 0.000 0.000 0.288 78 K C 0.780 177.367 176.600 -0.021 0.000 1.057 78 K CA 0.040 56.317 56.287 -0.018 0.000 0.971 78 K CB -0.377 32.114 32.500 -0.015 0.000 0.975 78 K HN 0.435 nan 8.250 nan 0.000 0.475 79 M N 1.364 120.944 119.600 -0.032 0.000 2.367 79 M HA 0.085 4.565 4.480 0.000 0.000 0.256 79 M C 1.145 177.411 176.300 -0.057 0.000 1.091 79 M CA 0.455 55.730 55.300 -0.041 0.000 1.049 79 M CB -0.112 32.463 32.600 -0.041 0.000 1.406 79 M HN 0.816 nan 8.290 nan 0.000 0.498 80 E N 1.126 121.291 120.200 -0.059 0.000 2.049 80 E HA -0.259 4.091 4.350 0.000 0.000 0.198 80 E C 1.934 178.503 176.600 -0.052 0.000 1.007 80 E CA 1.694 58.051 56.400 -0.072 0.000 0.809 80 E CB -0.357 29.309 29.700 -0.057 0.000 0.749 80 E HN 0.420 nan 8.360 nan 0.000 0.450 81 Q N 0.261 120.052 119.800 -0.014 0.000 2.079 81 Q HA -0.039 4.301 4.340 0.000 0.000 0.200 81 Q C 2.020 178.041 176.000 0.035 0.000 0.974 81 Q CA 1.764 57.582 55.803 0.026 0.000 0.840 81 Q CB -0.401 28.365 28.738 0.046 0.000 0.898 81 Q HN 0.293 nan 8.270 nan 0.000 0.430 82 A N -0.034 122.787 122.820 0.001 0.000 1.902 82 A HA -0.108 4.212 4.320 0.000 0.000 0.217 82 A C 1.926 179.468 177.584 -0.070 0.000 1.181 82 A CA 1.491 53.524 52.037 -0.007 0.000 0.623 82 A CB -0.537 18.445 19.000 -0.031 0.000 0.818 82 A HN 0.450 nan 8.150 nan 0.000 0.443 83 L N -2.215 118.919 121.223 -0.149 0.000 2.463 83 L HA 0.059 4.400 4.340 0.000 0.000 0.219 83 L C 2.028 178.537 176.870 -0.603 0.000 1.088 83 L CA 0.660 55.340 54.840 -0.267 0.000 0.849 83 L CB -0.056 41.965 42.059 -0.063 0.000 1.012 83 L HN 0.453 nan 8.230 nan 0.000 0.468 84 Q N -1.213 118.349 119.800 -0.397 0.000 2.143 84 Q HA 0.219 4.559 4.340 0.000 0.000 0.242 84 Q C 0.903 176.934 176.000 0.050 0.000 0.790 84 Q CA 0.196 55.844 55.803 -0.259 0.000 0.954 84 Q CB 1.658 30.305 28.738 -0.151 0.000 1.155 84 Q HN 0.387 nan 8.270 nan 0.000 0.474 85 G N 0.564 109.451 108.800 0.145 0.000 3.356 85 G HA2 0.594 4.554 3.960 0.000 0.000 0.178 85 G HA3 0.594 4.554 3.960 0.000 0.000 0.178 85 G C -1.575 173.518 174.900 0.321 0.000 1.175 85 G CA -0.263 44.972 45.100 0.225 0.000 0.840 85 G HN 0.012 nan 8.290 nan 0.000 0.658 86 L N 1.220 122.580 121.223 0.228 0.000 2.516 86 L HA 0.648 4.988 4.340 0.000 0.000 0.267 86 L C -0.353 176.661 176.870 0.239 0.000 0.957 86 L CA -0.257 54.725 54.840 0.238 0.000 0.860 86 L CB 1.780 43.977 42.059 0.231 0.000 1.265 86 L HN 0.769 nan 8.230 nan 0.000 0.403 87 T N 0.595 115.286 114.554 0.227 0.000 2.912 87 T HA 0.759 5.109 4.350 0.000 0.000 0.288 87 T C 0.198 174.991 174.700 0.155 0.000 1.030 87 T CA -0.227 61.984 62.100 0.186 0.000 1.020 87 T CB 1.429 70.362 68.868 0.107 0.000 1.056 87 T HN 0.779 nan 8.240 nan 0.000 0.480 88 S N 1.433 117.165 115.700 0.054 0.000 2.617 88 S HA 0.262 4.732 4.470 0.000 0.000 0.259 88 S C 0.907 175.472 174.600 -0.058 0.000 1.301 88 S CA -0.786 57.237 58.200 -0.294 0.000 0.984 88 S CB -0.100 62.959 63.200 -0.235 0.000 0.954 88 S HN 0.703 nan 8.310 nan 0.000 0.572 89 F N 1.488 121.338 119.950 -0.166 0.000 2.126 89 F HA -0.117 4.410 4.527 0.000 0.000 0.299 89 F C 2.468 178.274 175.800 0.011 0.000 1.096 89 F CA 2.275 60.262 58.000 -0.022 0.000 1.255 89 F CB -1.195 37.792 39.000 -0.022 0.000 0.997 89 F HN 0.680 nan 8.300 nan 0.000 0.479 90 T N 0.303 114.890 114.554 0.056 0.000 2.635 90 T HA -0.271 4.080 4.350 0.000 0.000 0.267 90 T C 1.683 176.334 174.700 -0.082 0.000 1.040 90 T CA 2.119 64.215 62.100 -0.006 0.000 1.156 90 T CB -0.456 68.465 68.868 0.088 0.000 0.863 90 T HN 0.441 nan 8.240 nan 0.000 0.430 91 E N 0.449 120.629 120.200 -0.034 0.000 2.106 91 E HA -0.123 4.227 4.350 0.000 0.000 0.192 91 E C 2.152 178.720 176.600 -0.054 0.000 0.984 91 E CA 0.885 57.273 56.400 -0.019 0.000 0.806 91 E CB -0.136 29.584 29.700 0.034 0.000 0.750 91 E HN 0.358 nan 8.360 nan 0.000 0.458 92 D N 0.636 120.987 120.400 -0.082 0.000 2.092 92 D HA -0.175 4.466 4.640 0.000 0.000 0.193 92 D C 1.877 178.095 176.300 -0.137 0.000 0.994 92 D CA 1.186 55.140 54.000 -0.076 0.000 0.828 92 D CB 0.072 40.855 40.800 -0.028 0.000 0.963 92 D HN -0.012 nan 8.370 nan 0.000 0.450 93 M N 0.338 119.752 119.600 -0.309 0.000 2.149 93 M HA -0.108 4.372 4.480 0.000 0.000 0.261 93 M C 2.124 178.345 176.300 -0.131 0.000 1.064 93 M CA 1.285 56.420 55.300 -0.276 0.000 1.102 93 M CB -0.817 31.501 32.600 -0.469 0.000 1.369 93 M HN 0.068 nan 8.290 nan 0.000 0.408 94 K N 0.286 120.622 120.400 -0.106 0.000 2.057 94 K HA -0.102 4.218 4.320 0.000 0.000 0.207 94 K C 2.069 178.648 176.600 -0.035 0.000 1.049 94 K CA 1.776 58.032 56.287 -0.051 0.000 0.931 94 K CB -0.305 32.177 32.500 -0.031 0.000 0.714 94 K HN 0.428 nan 8.250 nan 0.000 0.440 95 S N 0.990 116.666 115.700 -0.039 0.000 2.442 95 S HA -0.130 4.340 4.470 0.000 0.000 0.236 95 S C 1.694 176.275 174.600 -0.031 0.000 1.007 95 S CA 0.851 59.033 58.200 -0.030 0.000 0.965 95 S CB -0.161 63.020 63.200 -0.031 0.000 0.773 95 S HN 0.239 nan 8.310 nan 0.000 0.504 96 R N 0.717 121.195 120.500 -0.037 0.000 2.317 96 R HA 0.315 4.655 4.340 0.000 0.000 0.208 96 R C 1.306 177.594 176.300 -0.020 0.000 0.914 96 R CA 0.348 56.430 56.100 -0.029 0.000 1.060 96 R CB -0.200 30.085 30.300 -0.025 0.000 1.015 96 R HN 0.523 nan 8.270 nan 0.000 0.498 97 G N 1.730 110.518 108.800 -0.020 0.000 2.273 97 G HA2 -0.302 3.658 3.960 0.000 0.000 0.280 97 G HA3 -0.302 3.658 3.960 0.000 0.000 0.280 97 G C -0.003 174.885 174.900 -0.020 0.000 1.047 97 G CA 0.414 45.505 45.100 -0.014 0.000 0.869 97 G HN 0.194 nan 8.290 nan 0.000 0.502 98 M N -0.268 119.315 119.600 -0.028 0.000 2.664 98 M HA 0.489 4.969 4.480 0.000 0.000 0.314 98 M C 0.038 176.320 176.300 -0.030 0.000 1.200 98 M CA -0.619 54.666 55.300 -0.026 0.000 0.916 98 M CB 2.097 34.688 32.600 -0.016 0.000 1.717 98 M HN 0.012 nan 8.290 nan 0.000 0.470 99 T N 3.197 117.744 114.554 -0.011 0.000 2.738 99 T HA 0.407 4.757 4.350 0.000 0.000 0.298 99 T C -2.450 172.275 174.700 0.042 0.000 0.962 99 T CA -1.197 60.908 62.100 0.008 0.000 0.972 99 T CB 0.261 69.136 68.868 0.011 0.000 0.928 99 T HN 0.364 nan 8.240 nan 0.000 0.474 100 P HA 0.515 nan 4.420 nan 0.000 0.277 100 P C -0.154 177.261 177.300 0.191 0.000 1.240 100 P CA -0.214 62.978 63.100 0.155 0.000 0.798 100 P CB 1.351 33.110 31.700 0.098 0.000 0.979 101 G N 0.083 109.033 108.800 0.250 0.000 2.695 101 G HA2 0.588 4.548 3.960 0.000 0.000 0.290 101 G HA3 0.588 4.548 3.960 0.000 0.000 0.290 101 G C -1.622 173.331 174.900 0.087 0.000 1.410 101 G CA -0.530 44.655 45.100 0.141 0.000 0.844 101 G HN 0.423 nan 8.290 nan 0.000 0.478 102 S N -0.979 114.744 115.700 0.038 0.000 2.540 102 S HA 0.718 5.188 4.470 0.000 0.000 0.275 102 S C -0.606 173.989 174.600 -0.008 0.000 1.123 102 S CA -0.718 57.469 58.200 -0.021 0.000 0.907 102 S CB 2.363 65.553 63.200 -0.017 0.000 1.081 102 S HN 0.764 nan 8.310 nan 0.000 0.476 103 R N 1.722 122.197 120.500 -0.041 0.000 2.621 103 R HA 0.581 4.921 4.340 0.000 0.000 0.292 103 R C -1.520 174.743 176.300 -0.060 0.000 0.969 103 R CA -0.807 55.274 56.100 -0.030 0.000 0.887 103 R CB 0.832 31.113 30.300 -0.032 0.000 1.180 103 R HN 0.535 nan 8.270 nan 0.000 0.450 104 L N 5.589 126.782 121.223 -0.050 0.000 2.418 104 L HA 0.203 4.543 4.340 0.000 0.000 0.274 104 L C 0.482 177.294 176.870 -0.097 0.000 1.135 104 L CA 0.624 55.395 54.840 -0.115 0.000 0.870 104 L CB 0.752 42.731 42.059 -0.133 0.000 1.154 104 L HN 0.844 nan 8.230 nan 0.000 0.462 105 I N 2.303 122.803 120.570 -0.116 0.000 2.339 105 I HA 0.088 4.259 4.170 0.000 0.000 0.245 105 I C 0.044 176.109 176.117 -0.087 0.000 1.096 105 I CA 0.653 61.898 61.300 -0.092 0.000 1.408 105 I CB 0.167 38.108 38.000 -0.097 0.000 1.092 105 I HN 0.691 nan 8.210 nan 0.000 0.423 106 D N -1.686 118.646 120.400 -0.115 0.000 2.717 106 D HA 0.276 4.916 4.640 0.000 0.000 0.223 106 D C -1.618 174.616 176.300 -0.110 0.000 1.240 106 D CA -0.461 53.482 54.000 -0.094 0.000 0.801 106 D CB 1.547 42.293 40.800 -0.089 0.000 1.556 106 D HN -0.016 nan 8.370 nan 0.000 0.462 107 Y N 1.910 122.089 120.300 -0.202 0.000 2.442 107 Y HA 0.571 5.121 4.550 0.000 0.000 0.344 107 Y C -1.432 174.422 175.900 -0.077 0.000 0.976 107 Y CA -0.336 57.640 58.100 -0.207 0.000 1.040 107 Y CB 1.588 39.887 38.460 -0.268 0.000 1.228 107 Y HN 0.367 nan 8.280 nan 0.000 0.451 108 Q N 5.217 124.479 119.800 -0.896 0.000 2.345 108 Q HA 0.411 4.751 4.340 0.000 0.000 0.275 108 Q C -2.070 173.449 176.000 -0.801 0.000 1.063 108 Q CA -1.274 54.137 55.803 -0.654 0.000 0.819 108 Q CB 3.184 31.749 28.738 -0.289 0.000 1.356 108 Q HN 0.685 nan 8.270 nan 0.000 0.418 109 L N 4.128 125.101 121.223 -0.417 0.000 2.259 109 L HA 0.518 4.858 4.340 0.000 0.000 0.288 109 L C -0.898 175.910 176.870 -0.103 0.000 1.051 109 L CA -0.205 54.539 54.840 -0.161 0.000 0.824 109 L CB 0.481 42.562 42.059 0.037 0.000 1.206 109 L HN 0.628 nan 8.230 nan 0.000 0.429 110 I N 0.332 120.857 120.570 -0.074 0.000 2.863 110 I HA 0.601 4.772 4.170 0.000 0.000 0.311 110 I C -0.584 175.528 176.117 -0.009 0.000 1.026 110 I CA -0.784 60.497 61.300 -0.032 0.000 1.077 110 I CB 1.572 39.571 38.000 -0.001 0.000 1.262 110 I HN 0.337 nan 8.210 nan 0.000 0.461 111 D N 3.121 123.519 120.400 -0.002 0.000 2.304 111 D HA 0.298 4.938 4.640 0.000 0.000 0.247 111 D C 0.304 176.632 176.300 0.047 0.000 1.089 111 D CA 0.181 54.183 54.000 0.004 0.000 0.910 111 D CB 1.748 42.542 40.800 -0.010 0.000 1.199 111 D HN 0.903 nan 8.370 nan 0.000 0.426 112 S N 0.904 116.650 115.700 0.076 0.000 2.549 112 S HA 0.226 4.696 4.470 0.000 0.000 0.286 112 S C 0.512 175.263 174.600 0.251 0.000 1.314 112 S CA 0.277 58.579 58.200 0.170 0.000 1.062 112 S CB 0.365 63.719 63.200 0.258 0.000 0.865 112 S HN 0.314 nan 8.310 nan 0.000 0.498 113 T N 1.299 115.898 114.554 0.074 0.000 2.940 113 T HA 0.591 4.942 4.350 0.000 0.000 0.288 113 T C 1.594 176.126 174.700 -0.281 0.000 1.033 113 T CA 0.484 62.559 62.100 -0.042 0.000 1.033 113 T CB 0.951 69.785 68.868 -0.057 0.000 1.079 113 T HN 0.849 nan 8.240 nan 0.000 0.496 114 E N 1.663 121.629 120.200 -0.391 0.000 2.049 114 E HA -0.143 4.208 4.350 0.000 0.000 0.198 114 E C 2.144 178.593 176.600 -0.252 0.000 1.007 114 E CA 2.512 58.659 56.400 -0.421 0.000 0.809 114 E CB -1.695 27.837 29.700 -0.279 0.000 0.749 114 E HN 0.921 nan 8.360 nan 0.000 0.450 115 E N 0.341 120.428 120.200 -0.188 0.000 2.058 115 E HA -0.052 4.298 4.350 0.000 0.000 0.194 115 E C 2.235 178.717 176.600 -0.196 0.000 0.997 115 E CA 1.374 57.674 56.400 -0.166 0.000 0.801 115 E CB -0.750 28.863 29.700 -0.144 0.000 0.746 115 E HN 0.557 nan 8.360 nan 0.000 0.450 116 L N -0.427 120.671 121.223 -0.209 0.000 2.093 116 L HA -0.029 4.311 4.340 0.000 0.000 0.208 116 L C 3.093 179.870 176.870 -0.156 0.000 1.085 116 L CA 1.016 55.721 54.840 -0.225 0.000 0.755 116 L CB -0.305 41.620 42.059 -0.225 0.000 0.904 116 L HN 0.491 nan 8.230 nan 0.000 0.435 117 A N -0.001 122.739 122.820 -0.133 0.000 1.865 117 A HA -0.272 4.048 4.320 0.000 0.000 0.217 117 A C 2.485 180.020 177.584 -0.081 0.000 1.191 117 A CA 2.011 53.998 52.037 -0.083 0.000 0.623 117 A CB -0.897 18.036 19.000 -0.111 0.000 0.826 117 A HN 0.436 nan 8.150 nan 0.000 0.444 118 A N -0.465 122.290 122.820 -0.108 0.000 1.933 118 A HA -0.070 4.250 4.320 0.000 0.000 0.218 118 A C 2.146 179.680 177.584 -0.082 0.000 1.175 118 A CA 1.546 53.534 52.037 -0.082 0.000 0.628 118 A CB -0.579 18.367 19.000 -0.090 0.000 0.814 118 A HN 0.525 nan 8.150 nan 0.000 0.444 119 I N -0.632 119.854 120.570 -0.141 0.000 2.110 119 I HA -0.233 3.937 4.170 0.000 0.000 0.236 119 I C 2.148 178.197 176.117 -0.114 0.000 1.068 119 I CA 1.347 62.540 61.300 -0.177 0.000 1.333 119 I CB -0.317 37.443 38.000 -0.399 0.000 1.054 119 I HN 0.238 nan 8.210 nan 0.000 0.402 120 L N 0.576 121.730 121.223 -0.115 0.000 2.465 120 L HA 0.058 4.398 4.340 0.000 0.000 0.224 120 L C 1.519 178.377 176.870 -0.021 0.000 1.145 120 L CA 0.631 55.424 54.840 -0.078 0.000 0.834 120 L CB -0.722 41.312 42.059 -0.043 0.000 0.944 120 L HN 0.582 nan 8.230 nan 0.000 0.451 121 G N 0.201 108.998 108.800 -0.006 0.000 2.203 121 G HA2 -0.334 3.626 3.960 0.000 0.000 0.263 121 G HA3 -0.334 3.626 3.960 0.000 0.000 0.263 121 G C 0.450 175.372 174.900 0.037 0.000 1.012 121 G CA 0.325 45.441 45.100 0.027 0.000 0.749 121 G HN 0.521 nan 8.290 nan 0.000 0.512 122 C N -0.705 118.613 119.300 0.031 0.000 2.478 122 C HA 0.942 5.402 4.460 0.000 0.000 0.379 122 C C 1.608 176.635 174.990 0.062 0.000 1.470 122 C CA -0.338 58.712 59.018 0.053 0.000 2.066 122 C CB 0.843 28.618 27.740 0.060 0.000 2.001 122 C HN 1.327 nan 8.230 nan 0.000 0.550 123 G N -0.465 108.379 108.800 0.073 0.000 2.569 123 G HA2 0.465 4.425 3.960 0.000 0.000 0.249 123 G HA3 0.465 4.425 3.960 0.000 0.000 0.249 123 G C -1.036 173.940 174.900 0.126 0.000 1.216 123 G CA 0.062 45.210 45.100 0.080 0.000 0.845 123 G HN 1.246 nan 8.290 nan 0.000 0.568 124 H N 0.769 119.840 119.070 0.002 0.000 3.149 124 H HA 0.447 5.004 4.556 0.000 0.000 0.334 124 H C -2.235 173.090 175.328 -0.006 0.000 1.000 124 H CA -1.234 54.811 56.048 -0.006 0.000 1.415 124 H CB 1.402 31.156 29.762 -0.013 0.000 1.819 124 H HN 0.542 nan 8.280 nan 0.000 0.486 125 P HA 0.421 nan 4.420 nan 0.000 0.284 125 P C -1.093 176.132 177.300 -0.126 0.000 1.253 125 P CA -0.497 62.372 63.100 -0.385 0.000 0.800 125 P CB 1.630 33.133 31.700 -0.328 0.000 0.961 126 S N 0.300 115.964 115.700 -0.059 0.000 2.643 126 S HA 0.535 5.006 4.470 0.000 0.000 0.270 126 S C -0.692 173.901 174.600 -0.012 0.000 1.166 126 S CA -0.849 57.342 58.200 -0.015 0.000 0.815 126 S CB 1.136 64.356 63.200 0.034 0.000 1.139 126 S HN 0.329 nan 8.310 nan 0.000 0.472 127 S N 0.323 116.011 115.700 -0.020 0.000 2.554 127 S HA 0.695 5.166 4.470 0.000 0.000 0.278 127 S C -0.625 173.982 174.600 0.012 0.000 1.242 127 S CA -0.674 57.504 58.200 -0.036 0.000 1.051 127 S CB 0.026 63.145 63.200 -0.135 0.000 0.986 127 S HN 0.550 nan 8.310 nan 0.000 0.502 128 I N 3.166 123.739 120.570 0.006 0.000 2.499 128 I HA 0.270 4.440 4.170 0.000 0.000 0.288 128 I C -0.466 175.663 176.117 0.020 0.000 1.048 128 I CA -0.816 60.510 61.300 0.043 0.000 1.062 128 I CB 1.465 39.543 38.000 0.130 0.000 1.238 128 I HN 0.533 nan 8.210 nan 0.000 0.426 129 H N 5.518 124.683 119.070 0.159 0.000 2.886 129 H HA 0.149 4.705 4.556 0.000 0.000 0.329 129 H C -0.299 175.000 175.328 -0.047 0.000 1.044 129 H CA 0.334 56.446 56.048 0.105 0.000 1.456 129 H CB 0.987 30.894 29.762 0.242 0.000 1.464 129 H HN 0.384 nan 8.280 nan 0.000 0.573 130 K N 4.863 125.186 120.400 -0.129 0.000 2.507 130 K HA 0.348 4.668 4.320 0.000 0.000 0.253 130 K C -1.042 175.404 176.600 -0.256 0.000 0.969 130 K CA -0.495 55.605 56.287 -0.311 0.000 0.908 130 K CB 0.292 32.588 32.500 -0.341 0.000 1.127 130 K HN 0.466 nan 8.250 nan 0.000 0.437 131 I N 3.457 123.925 120.570 -0.170 0.000 2.382 131 I HA 0.213 4.383 4.170 0.000 0.000 0.286 131 I C -0.453 175.557 176.117 -0.178 0.000 1.002 131 I CA -0.693 60.525 61.300 -0.137 0.000 1.135 131 I CB 2.077 40.039 38.000 -0.062 0.000 1.288 131 I HN 0.409 nan 8.210 nan 0.000 0.448 132 T N 6.163 120.601 114.554 -0.193 0.000 2.756 132 T HA 0.585 4.935 4.350 0.000 0.000 0.290 132 T C -0.137 174.454 174.700 -0.181 0.000 0.985 132 T CA -0.756 61.242 62.100 -0.171 0.000 0.955 132 T CB 0.770 69.552 68.868 -0.144 0.000 0.930 132 T HN 0.455 nan 8.240 nan 0.000 0.451 133 R N 1.105 121.496 120.500 -0.180 0.000 2.803 133 R HA 0.682 5.022 4.340 0.000 0.000 0.276 133 R C -0.796 175.383 176.300 -0.201 0.000 0.978 133 R CA -0.950 55.042 56.100 -0.180 0.000 0.939 133 R CB 1.916 32.111 30.300 -0.174 0.000 1.179 133 R HN 0.460 nan 8.270 nan 0.000 0.472 134 V N 3.511 123.320 119.914 -0.176 0.000 2.408 134 V HA 0.328 4.448 4.120 0.000 0.000 0.267 134 V C -0.580 175.368 176.094 -0.243 0.000 1.047 134 V CA -0.528 61.655 62.300 -0.195 0.000 0.937 134 V CB 0.483 32.227 31.823 -0.131 0.000 0.999 134 V HN 0.530 nan 8.190 nan 0.000 0.472 135 R N 7.177 127.442 120.500 -0.391 0.000 2.265 135 R HA 0.510 4.851 4.340 0.000 0.000 0.314 135 R C -0.832 175.308 176.300 -0.267 0.000 1.053 135 R CA -0.663 55.079 56.100 -0.596 0.000 0.931 135 R CB 0.955 30.421 30.300 -1.391 0.000 1.024 135 R HN 0.532 nan 8.270 nan 0.000 0.457 136 L N 1.575 122.782 121.223 -0.026 0.000 2.325 136 L HA 0.657 4.997 4.340 0.000 0.000 0.278 136 L C 0.137 177.183 176.870 0.294 0.000 1.023 136 L CA -0.874 54.036 54.840 0.117 0.000 0.811 136 L CB 1.600 43.706 42.059 0.078 0.000 1.249 136 L HN 0.675 nan 8.230 nan 0.000 0.431 137 A N 2.555 125.505 122.820 0.216 0.000 2.335 137 A HA 0.606 4.926 4.320 0.000 0.000 0.304 137 A C 0.024 177.667 177.584 0.099 0.000 1.118 137 A CA -0.486 51.648 52.037 0.161 0.000 0.757 137 A CB 0.456 19.547 19.000 0.151 0.000 1.188 137 A HN 0.799 nan 8.150 nan 0.000 0.460 138 N N 2.450 121.192 118.700 0.070 0.000 2.725 138 N HA -0.166 4.575 4.740 0.000 0.000 0.251 138 N C -0.390 175.177 175.510 0.095 0.000 1.031 138 N CA 1.587 54.666 53.050 0.048 0.000 0.720 138 N CB -0.900 37.592 38.487 0.008 0.000 0.930 138 N HN 0.818 nan 8.380 nan 0.000 0.543 139 D N -2.401 118.063 120.400 0.108 0.000 3.079 139 D HA -0.222 4.418 4.640 0.000 0.000 0.214 139 D C -0.073 176.273 176.300 0.076 0.000 1.145 139 D CA 1.159 55.222 54.000 0.106 0.000 0.958 139 D CB -1.158 39.735 40.800 0.155 0.000 1.117 139 D HN 0.596 nan 8.370 nan 0.000 0.416 140 I N 0.337 120.951 120.570 0.074 0.000 2.406 140 I HA 0.266 4.436 4.170 0.000 0.000 0.290 140 I C -2.258 173.889 176.117 0.050 0.000 0.999 140 I CA -2.102 59.231 61.300 0.056 0.000 1.124 140 I CB 2.013 40.050 38.000 0.061 0.000 1.289 140 I HN -0.388 nan 8.210 nan 0.000 0.441 141 P HA -0.068 nan 4.420 nan 0.000 0.261 141 P C -0.003 177.302 177.300 0.008 0.000 1.165 141 P CA 0.425 63.520 63.100 -0.009 0.000 0.759 141 P CB 0.511 32.196 31.700 -0.024 0.000 0.772 142 M N 4.230 123.819 119.600 -0.019 0.000 2.724 142 M HA 0.423 4.903 4.480 0.000 0.000 0.231 142 M C -0.204 175.984 176.300 -0.187 0.000 1.568 142 M CA 0.872 56.180 55.300 0.013 0.000 1.153 142 M CB 0.415 33.131 32.600 0.193 0.000 1.345 142 M HN 0.275 nan 8.290 nan 0.000 0.555 143 A N 0.212 122.795 122.820 -0.394 0.000 2.556 143 A HA 0.743 5.063 4.320 0.000 0.000 0.294 143 A C -1.400 175.909 177.584 -0.458 0.000 1.091 143 A CA -0.714 50.928 52.037 -0.657 0.000 0.704 143 A CB 1.085 19.220 19.000 -1.441 0.000 1.300 143 A HN 0.283 nan 8.150 nan 0.000 0.406 144 I N 1.171 121.516 120.570 -0.374 0.000 2.354 144 I HA 0.418 4.588 4.170 0.000 0.000 0.292 144 I C 0.012 175.966 176.117 -0.272 0.000 0.989 144 I CA -0.159 60.979 61.300 -0.271 0.000 1.188 144 I CB 1.655 39.550 38.000 -0.174 0.000 1.342 144 I HN 0.769 nan 8.210 nan 0.000 0.457 145 E N 4.897 124.944 120.200 -0.255 0.000 2.210 145 E HA 0.394 4.744 4.350 0.000 0.000 0.266 145 E C -1.371 175.138 176.600 -0.153 0.000 0.883 145 E CA -0.433 55.844 56.400 -0.204 0.000 0.761 145 E CB 1.954 31.512 29.700 -0.237 0.000 1.156 145 E HN 0.513 nan 8.360 nan 0.000 0.412 146 S N 2.985 118.616 115.700 -0.115 0.000 2.566 146 S HA 0.395 4.865 4.470 0.000 0.000 0.324 146 S C -1.065 173.478 174.600 -0.096 0.000 1.081 146 S CA -0.554 57.577 58.200 -0.114 0.000 1.105 146 S CB 0.603 63.757 63.200 -0.077 0.000 0.981 146 S HN 0.484 nan 8.310 nan 0.000 0.464 147 S N 3.895 119.523 115.700 -0.120 0.000 2.500 147 S HA 0.604 5.074 4.470 0.000 0.000 0.301 147 S C -1.129 173.406 174.600 -0.110 0.000 1.092 147 S CA -0.817 57.354 58.200 -0.048 0.000 1.030 147 S CB 0.825 64.040 63.200 0.026 0.000 1.031 147 S HN 0.785 nan 8.310 nan 0.000 0.483 148 H N 1.225 120.346 119.070 0.084 0.000 2.488 148 H HA 0.644 5.200 4.556 0.000 0.000 0.322 148 H C -0.694 174.712 175.328 0.131 0.000 1.078 148 H CA -0.405 55.707 56.048 0.107 0.000 1.260 148 H CB 1.003 30.824 29.762 0.099 0.000 1.425 148 H HN 0.562 nan 8.280 nan 0.000 0.471 149 I N 5.159 125.893 120.570 0.274 0.000 2.500 149 I HA 0.251 4.421 4.170 0.000 0.000 0.286 149 I C -2.500 173.769 176.117 0.255 0.000 1.063 149 I CA -2.401 59.067 61.300 0.281 0.000 1.062 149 I CB 2.389 40.590 38.000 0.335 0.000 1.223 149 I HN 0.380 nan 8.210 nan 0.000 0.435 150 P HA -0.040 nan 4.420 nan 0.000 0.262 150 P C 0.562 177.942 177.300 0.133 0.000 1.182 150 P CA 0.199 63.386 63.100 0.144 0.000 0.761 150 P CB 0.407 32.189 31.700 0.137 0.000 0.795 151 F N 4.263 124.144 119.950 -0.114 0.000 2.087 151 F HA -0.279 4.248 4.527 0.000 0.000 0.299 151 F C 1.873 177.695 175.800 0.035 0.000 1.100 151 F CA 1.811 59.693 58.000 -0.195 0.000 1.226 151 F CB -0.112 38.757 39.000 -0.218 0.000 0.983 151 F HN 0.329 nan 8.300 nan 0.000 0.479 152 E N 0.365 120.706 120.200 0.234 0.000 2.265 152 E HA -0.162 4.188 4.350 0.000 0.000 0.196 152 E C 2.145 178.853 176.600 0.180 0.000 0.996 152 E CA 1.134 57.669 56.400 0.224 0.000 0.832 152 E CB -0.408 29.425 29.700 0.222 0.000 0.756 152 E HN 0.510 nan 8.360 nan 0.000 0.491 153 L N -0.738 120.555 121.223 0.116 0.000 2.592 153 L HA 0.158 4.498 4.340 0.000 0.000 0.227 153 L C 1.796 178.632 176.870 -0.057 0.000 1.127 153 L CA 0.366 55.287 54.840 0.136 0.000 0.884 153 L CB 0.122 42.273 42.059 0.153 0.000 1.065 153 L HN -0.007 nan 8.230 nan 0.000 0.457 154 A N -0.978 121.628 122.820 -0.356 0.000 2.141 154 A HA 0.563 4.883 4.320 0.000 0.000 0.196 154 A C 1.246 178.113 177.584 -1.194 0.000 1.502 154 A CA 0.539 52.186 52.037 -0.650 0.000 1.075 154 A CB 0.159 19.043 19.000 -0.193 0.000 1.217 154 A HN 0.328 nan 8.150 nan 0.000 0.477 155 G N -0.731 107.425 108.800 -1.072 0.000 2.569 155 G HA2 0.208 4.168 3.960 0.000 0.000 0.259 155 G HA3 0.208 4.168 3.960 0.000 0.000 0.259 155 G C 0.198 174.591 174.900 -0.845 0.000 1.263 155 G CA 0.568 45.086 45.100 -0.971 0.000 0.928 155 G HN 1.635 nan 8.290 nan 0.000 0.572 156 E N -0.778 119.214 120.200 -0.346 0.000 2.376 156 E HA 0.524 4.875 4.350 0.000 0.000 0.266 156 E C -0.162 176.190 176.600 -0.413 0.000 1.009 156 E CA 0.218 56.551 56.400 -0.111 0.000 0.902 156 E CB 0.988 30.733 29.700 0.075 0.000 0.972 156 E HN 1.057 nan 8.360 nan 0.000 0.439 157 L N 2.966 123.924 121.223 -0.442 0.000 2.346 157 L HA 0.569 4.909 4.340 0.000 0.000 0.276 157 L C 0.033 176.533 176.870 -0.616 0.000 1.006 157 L CA -0.855 53.495 54.840 -0.817 0.000 0.817 157 L CB 1.734 43.297 42.059 -0.827 0.000 1.272 157 L HN 0.965 nan 8.230 nan 0.000 0.421 158 N N 0.133 118.495 118.700 -0.563 0.000 3.167 158 N HA 0.528 5.268 4.740 0.000 0.000 0.323 158 N C 0.612 175.554 175.510 -0.947 0.000 1.478 158 N CA -0.059 52.652 53.050 -0.566 0.000 0.753 158 N CB 0.191 38.549 38.487 -0.215 0.000 1.721 158 N HN 0.305 nan 8.380 nan 0.000 0.618 159 E N -0.313 119.647 120.200 -0.399 0.000 2.118 159 E HA -0.218 4.132 4.350 0.000 0.000 0.195 159 E C 1.734 178.180 176.600 -0.257 0.000 0.992 159 E CA 2.144 58.441 56.400 -0.171 0.000 0.804 159 E CB -1.378 28.313 29.700 -0.015 0.000 0.741 159 E HN 0.690 nan 8.360 nan 0.000 0.458 160 S N -0.219 115.271 115.700 -0.350 0.000 2.399 160 S HA -0.213 4.257 4.470 0.000 0.000 0.231 160 S C 1.982 176.308 174.600 -0.458 0.000 1.022 160 S CA 1.656 59.631 58.200 -0.376 0.000 0.983 160 S CB -0.523 62.417 63.200 -0.434 0.000 0.803 160 S HN 0.801 nan 8.310 nan 0.000 0.480 161 H N 0.169 118.961 119.070 -0.464 0.000 2.343 161 H HA 0.222 4.778 4.556 0.000 0.000 0.303 161 H C 1.673 176.846 175.328 -0.259 0.000 1.068 161 H CA 1.609 57.382 56.048 -0.459 0.000 1.359 161 H CB -0.426 28.886 29.762 -0.749 0.000 1.402 161 H HN 0.422 nan 8.280 nan 0.000 0.515 162 F N 1.138 121.071 119.950 -0.029 0.000 2.171 162 F HA -0.119 4.408 4.527 0.000 0.000 0.300 162 F C 1.952 177.729 175.800 -0.039 0.000 1.090 162 F CA 1.073 59.044 58.000 -0.048 0.000 1.293 162 F CB -0.722 38.235 39.000 -0.070 0.000 1.013 162 F HN 0.196 nan 8.300 nan 0.000 0.486 163 Q N 0.020 119.883 119.800 0.105 0.000 2.444 163 Q HA 0.073 4.413 4.340 0.000 0.000 0.206 163 Q C 0.721 176.745 176.000 0.040 0.000 0.948 163 Q CA 0.395 56.232 55.803 0.057 0.000 0.946 163 Q CB 0.081 28.835 28.738 0.026 0.000 1.027 163 Q HN 0.471 nan 8.270 nan 0.000 0.513 164 S N -1.625 114.098 115.700 0.038 0.000 2.998 164 S HA 0.384 4.855 4.470 0.000 0.000 0.307 164 S C -0.215 174.440 174.600 0.091 0.000 1.063 164 S CA -0.896 57.333 58.200 0.049 0.000 0.895 164 S CB 1.381 64.586 63.200 0.008 0.000 1.362 164 S HN -0.045 nan 8.310 nan 0.000 0.657 165 S N -0.020 115.744 115.700 0.107 0.000 2.416 165 S HA 0.347 4.817 4.470 0.000 0.000 0.287 165 S C 0.760 175.477 174.600 0.196 0.000 1.139 165 S CA -0.753 57.536 58.200 0.147 0.000 1.058 165 S CB -0.741 62.547 63.200 0.146 0.000 0.967 165 S HN 0.509 nan 8.310 nan 0.000 0.495 166 I N 5.930 126.633 120.570 0.223 0.000 2.226 166 I HA -0.108 4.062 4.170 0.000 0.000 0.245 166 I C 1.770 178.107 176.117 0.367 0.000 1.100 166 I CA 1.520 62.989 61.300 0.283 0.000 1.374 166 I CB -0.777 37.400 38.000 0.294 0.000 1.057 166 I HN 0.820 nan 8.210 nan 0.000 0.413 167 Y N 0.269 120.672 120.300 0.171 0.000 2.114 167 Y HA -0.353 4.197 4.550 0.000 0.000 0.282 167 Y C 2.563 178.485 175.900 0.037 0.000 1.165 167 Y CA 1.348 59.523 58.100 0.126 0.000 1.148 167 Y CB -0.213 38.354 38.460 0.179 0.000 0.972 167 Y HN 0.231 nan 8.280 nan 0.000 0.504 168 D N -1.160 119.385 120.400 0.240 0.000 2.144 168 D HA -0.205 4.435 4.640 0.000 0.000 0.200 168 D C 1.772 178.134 176.300 0.104 0.000 0.978 168 D CA 1.525 55.608 54.000 0.138 0.000 0.833 168 D CB -0.164 40.718 40.800 0.135 0.000 0.961 168 D HN 0.470 nan 8.370 nan 0.000 0.470 169 H N 0.973 120.083 119.070 0.066 0.000 2.321 169 H HA -0.022 4.534 4.556 0.000 0.000 0.300 169 H C 2.180 177.515 175.328 0.012 0.000 1.087 169 H CA 1.306 57.386 56.048 0.054 0.000 1.319 169 H CB -0.326 29.476 29.762 0.066 0.000 1.379 169 H HN 0.075 nan 8.280 nan 0.000 0.501 170 I N 0.314 120.787 120.570 -0.162 0.000 2.394 170 I HA -0.197 3.973 4.170 0.000 0.000 0.251 170 I C 2.157 178.102 176.117 -0.288 0.000 1.136 170 I CA 1.438 62.556 61.300 -0.304 0.000 1.425 170 I CB -0.229 37.505 38.000 -0.443 0.000 1.079 170 I HN 0.472 nan 8.210 nan 0.000 0.425 171 E N 0.369 120.432 120.200 -0.229 0.000 2.072 171 E HA -0.174 4.176 4.350 0.000 0.000 0.190 171 E C 2.341 178.874 176.600 -0.110 0.000 0.982 171 E CA 0.802 57.106 56.400 -0.160 0.000 0.803 171 E CB 0.037 29.676 29.700 -0.101 0.000 0.755 171 E HN 0.403 nan 8.360 nan 0.000 0.453 172 R N -0.195 120.250 120.500 -0.092 0.000 2.075 172 R HA -0.145 4.195 4.340 0.000 0.000 0.232 172 R C 2.270 178.513 176.300 -0.095 0.000 1.126 172 R CA 1.256 57.315 56.100 -0.068 0.000 0.963 172 R CB -0.352 29.937 30.300 -0.019 0.000 0.858 172 R HN 0.258 nan 8.270 nan 0.000 0.435 173 Y N 1.331 121.436 120.300 -0.326 0.000 2.224 173 Y HA -0.161 4.389 4.550 0.000 0.000 0.289 173 Y C 1.715 177.495 175.900 -0.200 0.000 1.146 173 Y CA 1.511 59.417 58.100 -0.324 0.000 1.182 173 Y CB 0.131 38.250 38.460 -0.569 0.000 0.983 173 Y HN 0.065 nan 8.280 nan 0.000 0.524 174 N N -1.139 117.488 118.700 -0.123 0.000 2.322 174 N HA -0.012 4.728 4.740 0.000 0.000 0.181 174 N C 0.357 175.796 175.510 -0.119 0.000 1.088 174 N CA 1.012 53.986 53.050 -0.127 0.000 0.885 174 N CB 0.554 38.999 38.487 -0.069 0.000 1.013 174 N HN 0.115 nan 8.380 nan 0.000 0.472 175 S N 0.455 116.090 115.700 -0.108 0.000 3.445 175 S HA -0.185 4.286 4.470 0.000 0.000 0.319 175 S C -0.030 174.534 174.600 -0.060 0.000 1.209 175 S CA 0.598 58.751 58.200 -0.079 0.000 0.934 175 S CB -1.579 61.574 63.200 -0.078 0.000 0.999 175 S HN 0.343 nan 8.310 nan 0.000 0.582 176 I N 1.042 121.573 120.570 -0.065 0.000 2.498 176 I HA 0.433 4.604 4.170 0.000 0.000 0.290 176 I C -2.534 173.547 176.117 -0.059 0.000 1.032 176 I CA -2.532 58.740 61.300 -0.047 0.000 1.073 176 I CB 2.104 40.084 38.000 -0.033 0.000 1.251 176 I HN -0.190 nan 8.210 nan 0.000 0.426 177 P HA 0.251 nan 4.420 nan 0.000 0.272 177 P C -0.456 176.830 177.300 -0.024 0.000 1.223 177 P CA -0.224 62.860 63.100 -0.028 0.000 0.784 177 P CB 0.539 32.241 31.700 0.002 0.000 0.923 178 I N 1.127 121.673 120.570 -0.040 0.000 2.618 178 I HA -0.034 4.137 4.170 0.000 0.000 0.284 178 I C 1.595 177.764 176.117 0.086 0.000 1.146 178 I CA 0.846 62.155 61.300 0.016 0.000 1.425 178 I CB 0.492 38.463 38.000 -0.047 0.000 1.383 178 I HN 0.404 nan 8.210 nan 0.000 0.562 179 S N 5.663 121.446 115.700 0.139 0.000 2.620 179 S HA 0.256 4.726 4.470 0.000 0.000 0.234 179 S C 0.377 175.057 174.600 0.133 0.000 1.064 179 S CA -0.030 58.243 58.200 0.122 0.000 0.920 179 S CB 0.330 63.601 63.200 0.118 0.000 0.826 179 S HN 0.774 nan 8.310 nan 0.000 0.557 180 R N -0.331 120.277 120.500 0.180 0.000 2.712 180 R HA 0.726 5.067 4.340 0.000 0.000 0.272 180 R C -1.934 174.514 176.300 0.248 0.000 1.032 180 R CA -0.619 55.583 56.100 0.169 0.000 0.874 180 R CB 0.728 31.081 30.300 0.088 0.000 1.256 180 R HN 0.195 nan 8.270 nan 0.000 0.468 181 A N 1.384 124.327 122.820 0.204 0.000 2.454 181 A HA 0.608 4.928 4.320 0.000 0.000 0.302 181 A C -1.443 176.246 177.584 0.174 0.000 1.079 181 A CA -0.906 51.264 52.037 0.222 0.000 0.731 181 A CB 2.122 21.231 19.000 0.181 0.000 1.299 181 A HN 0.714 nan 8.150 nan 0.000 0.413 182 K N 1.550 122.068 120.400 0.198 0.000 2.293 182 K HA 0.447 4.767 4.320 0.000 0.000 0.267 182 K C -0.883 175.766 176.600 0.082 0.000 1.010 182 K CA -0.212 56.151 56.287 0.126 0.000 0.875 182 K CB 0.807 33.399 32.500 0.154 0.000 1.106 182 K HN 0.759 nan 8.250 nan 0.000 0.450 183 Q N 2.780 122.602 119.800 0.038 0.000 2.337 183 Q HA 0.190 4.530 4.340 0.000 0.000 0.266 183 Q C -1.307 174.664 176.000 -0.049 0.000 1.023 183 Q CA -0.686 55.114 55.803 -0.005 0.000 0.829 183 Q CB 2.429 31.155 28.738 -0.019 0.000 1.306 183 Q HN 0.639 nan 8.270 nan 0.000 0.449 184 E N 3.036 123.203 120.200 -0.056 0.000 2.187 184 E HA 0.484 4.835 4.350 0.000 0.000 0.268 184 E C -1.650 174.885 176.600 -0.108 0.000 0.896 184 E CA -0.658 55.698 56.400 -0.072 0.000 0.766 184 E CB 1.033 30.717 29.700 -0.027 0.000 1.142 184 E HN 0.348 nan 8.360 nan 0.000 0.408 185 L N 3.420 124.555 121.223 -0.147 0.000 2.385 185 L HA 0.516 4.856 4.340 0.000 0.000 0.273 185 L C -0.519 176.295 176.870 -0.093 0.000 0.990 185 L CA -0.430 54.316 54.840 -0.156 0.000 0.821 185 L CB 1.972 43.851 42.059 -0.300 0.000 1.279 185 L HN 0.579 nan 8.230 nan 0.000 0.412 186 E N 4.079 124.248 120.200 -0.052 0.000 2.308 186 E HA 0.492 4.842 4.350 0.000 0.000 0.275 186 E C -2.798 173.799 176.600 -0.005 0.000 0.890 186 E CA -1.853 54.532 56.400 -0.025 0.000 0.754 186 E CB 3.013 32.704 29.700 -0.015 0.000 1.207 186 E HN 0.248 nan 8.360 nan 0.000 0.426 187 P HA 0.211 nan 4.420 nan 0.000 0.277 187 P C -0.828 176.483 177.300 0.018 0.000 1.240 187 P CA -0.283 62.828 63.100 0.018 0.000 0.798 187 P CB 1.822 33.531 31.700 0.015 0.000 0.979 188 S N 0.013 115.729 115.700 0.026 0.000 2.757 188 S HA 0.731 5.201 4.470 0.000 0.000 0.285 188 S C -1.789 172.825 174.600 0.023 0.000 1.196 188 S CA -0.545 57.668 58.200 0.021 0.000 0.856 188 S CB 0.810 64.021 63.200 0.019 0.000 1.212 188 S HN 0.603 nan 8.310 nan 0.000 0.516 189 A N 0.842 123.672 122.820 0.018 0.000 2.331 189 A HA 0.847 5.167 4.320 0.000 0.000 0.320 189 A C -0.043 177.549 177.584 0.013 0.000 1.138 189 A CA -0.139 51.908 52.037 0.017 0.000 0.790 189 A CB 0.993 20.001 19.000 0.013 0.000 1.206 189 A HN 1.434 nan 8.150 nan 0.000 0.470 190 A N 2.275 125.103 122.820 0.013 0.000 2.520 190 A HA 0.499 4.819 4.320 0.000 0.000 0.245 190 A C 1.075 178.660 177.584 0.001 0.000 1.072 190 A CA 0.633 52.674 52.037 0.006 0.000 0.761 190 A CB -0.602 18.402 19.000 0.006 0.000 1.004 190 A HN 1.682 nan 8.150 nan 0.000 0.499 191 T N 0.706 115.258 114.554 -0.004 0.000 2.748 191 T HA 0.192 4.542 4.350 0.000 0.000 0.304 191 T C 1.385 176.081 174.700 -0.007 0.000 1.041 191 T CA 0.456 62.552 62.100 -0.006 0.000 1.033 191 T CB 0.179 69.042 68.868 -0.009 0.000 0.995 191 T HN 0.565 nan 8.240 nan 0.000 0.536 192 T N 1.173 115.722 114.554 -0.007 0.000 2.635 192 T HA -0.123 4.227 4.350 0.000 0.000 0.267 192 T C 1.875 176.567 174.700 -0.013 0.000 1.040 192 T CA 1.983 64.078 62.100 -0.008 0.000 1.156 192 T CB -0.513 68.351 68.868 -0.008 0.000 0.863 192 T HN 0.745 nan 8.240 nan 0.000 0.430 193 E N 1.039 121.229 120.200 -0.016 0.000 2.051 193 E HA -0.103 4.247 4.350 0.000 0.000 0.192 193 E C 2.305 178.889 176.600 -0.027 0.000 0.991 193 E CA 1.193 57.580 56.400 -0.021 0.000 0.799 193 E CB -0.219 29.467 29.700 -0.023 0.000 0.748 193 E HN 0.589 nan 8.360 nan 0.000 0.449 194 E N 0.141 120.325 120.200 -0.027 0.000 2.051 194 E HA -0.180 4.170 4.350 0.000 0.000 0.192 194 E C 2.056 178.640 176.600 -0.028 0.000 0.991 194 E CA 1.073 57.453 56.400 -0.033 0.000 0.799 194 E CB -0.205 29.477 29.700 -0.029 0.000 0.748 194 E HN 0.279 nan 8.360 nan 0.000 0.449 195 A N 1.674 124.484 122.820 -0.017 0.000 1.877 195 A HA -0.248 4.072 4.320 0.000 0.000 0.216 195 A C 1.871 179.448 177.584 -0.013 0.000 1.186 195 A CA 1.736 53.767 52.037 -0.010 0.000 0.620 195 A CB -0.612 18.386 19.000 -0.004 0.000 0.822 195 A HN 0.139 nan 8.150 nan 0.000 0.443 196 N N 0.206 118.897 118.700 -0.015 0.000 2.036 196 N HA -0.143 4.598 4.740 0.000 0.000 0.195 196 N C 1.596 177.093 175.510 -0.021 0.000 1.037 196 N CA 1.803 54.843 53.050 -0.016 0.000 0.855 196 N CB -0.519 37.959 38.487 -0.016 0.000 1.033 196 N HN 0.570 nan 8.380 nan 0.000 0.423 197 I N 0.523 121.075 120.570 -0.029 0.000 2.315 197 I HA -0.174 3.996 4.170 0.000 0.000 0.248 197 I C 1.857 177.951 176.117 -0.038 0.000 1.117 197 I CA 0.725 62.003 61.300 -0.038 0.000 1.404 197 I CB -0.089 37.880 38.000 -0.051 0.000 1.071 197 I HN 0.082 nan 8.210 nan 0.000 0.419 198 L N 0.239 121.440 121.223 -0.036 0.000 2.291 198 L HA 0.038 4.378 4.340 0.000 0.000 0.214 198 L C 1.450 178.313 176.870 -0.012 0.000 1.120 198 L CA 0.789 55.611 54.840 -0.031 0.000 0.799 198 L CB -0.554 41.487 42.059 -0.031 0.000 0.925 198 L HN 0.521 nan 8.230 nan 0.000 0.446 199 G N 1.338 110.133 108.800 -0.008 0.000 2.171 199 G HA2 -0.244 3.716 3.960 0.000 0.000 0.238 199 G HA3 -0.244 3.716 3.960 0.000 0.000 0.238 199 G C 0.083 174.987 174.900 0.007 0.000 1.039 199 G CA 0.440 45.540 45.100 -0.000 0.000 0.759 199 G HN 0.440 nan 8.290 nan 0.000 0.501 200 I N -4.191 116.382 120.570 0.006 0.000 3.206 200 I HA 0.740 4.910 4.170 0.000 0.000 0.313 200 I C 0.129 176.251 176.117 0.008 0.000 1.103 200 I CA -1.579 59.728 61.300 0.012 0.000 0.985 200 I CB 1.387 39.398 38.000 0.019 0.000 1.240 200 I HN 0.003 nan 8.210 nan 0.000 0.464 201 Q N 1.987 121.793 119.800 0.011 0.000 2.352 201 Q HA 0.153 4.493 4.340 0.000 0.000 0.260 201 Q C -0.392 175.612 176.000 0.007 0.000 0.976 201 Q CA -0.287 55.521 55.803 0.008 0.000 0.881 201 Q CB 1.115 29.859 28.738 0.010 0.000 1.235 201 Q HN 0.440 nan 8.270 nan 0.000 0.419 202 K N 0.749 121.151 120.400 0.004 0.000 2.530 202 K HA -0.082 4.238 4.320 0.000 0.000 0.280 202 K C 0.609 177.212 176.600 0.006 0.000 1.004 202 K CA 1.170 57.459 56.287 0.003 0.000 1.071 202 K CB -0.181 32.319 32.500 0.001 0.000 0.876 202 K HN 0.859 nan 8.250 nan 0.000 0.487 203 G N 1.868 110.673 108.800 0.007 0.000 2.179 203 G HA2 -0.304 3.657 3.960 0.000 0.000 0.260 203 G HA3 -0.304 3.657 3.960 0.000 0.000 0.260 203 G C 0.167 175.075 174.900 0.014 0.000 0.977 203 G CA 0.146 45.251 45.100 0.009 0.000 0.641 203 G HN 0.970 nan 8.290 nan 0.000 0.533 204 A N 0.653 123.483 122.820 0.016 0.000 2.445 204 A HA 0.642 4.962 4.320 0.000 0.000 0.242 204 A C -1.475 176.127 177.584 0.030 0.000 1.075 204 A CA -0.600 51.451 52.037 0.023 0.000 0.777 204 A CB 0.155 19.169 19.000 0.025 0.000 1.013 204 A HN 0.182 nan 8.150 nan 0.000 0.493 205 P HA 0.242 nan 4.420 nan 0.000 0.264 205 P C -0.451 176.885 177.300 0.060 0.000 1.193 205 P CA 0.289 63.415 63.100 0.044 0.000 0.763 205 P CB 0.522 32.250 31.700 0.047 0.000 0.810 206 V N 1.612 121.564 119.914 0.063 0.000 3.102 206 V HA 0.560 4.680 4.120 0.000 0.000 0.312 206 V C -1.090 175.061 176.094 0.095 0.000 1.135 206 V CA -1.071 61.281 62.300 0.086 0.000 1.022 206 V CB 2.414 34.275 31.823 0.063 0.000 1.056 206 V HN 0.277 nan 8.190 nan 0.000 0.436 207 L N 2.728 124.035 121.223 0.140 0.000 2.305 207 L HA 0.507 4.847 4.340 0.000 0.000 0.284 207 L C -1.283 175.662 176.870 0.125 0.000 1.013 207 L CA -0.809 54.107 54.840 0.126 0.000 0.819 207 L CB 1.655 43.818 42.059 0.173 0.000 1.227 207 L HN 0.586 nan 8.230 nan 0.000 0.417 208 L N 6.134 127.396 121.223 0.066 0.000 2.281 208 L HA 0.405 4.746 4.340 0.000 0.000 0.285 208 L C 0.064 176.952 176.870 0.031 0.000 1.074 208 L CA 0.243 55.113 54.840 0.051 0.000 0.817 208 L CB 0.850 42.922 42.059 0.022 0.000 1.168 208 L HN 0.355 nan 8.230 nan 0.000 0.434 209 I N 4.006 124.611 120.570 0.058 0.000 2.418 209 I HA 0.353 4.523 4.170 0.000 0.000 0.287 209 I C 0.051 176.168 176.117 -0.000 0.000 1.008 209 I CA -0.691 60.620 61.300 0.019 0.000 1.104 209 I CB 1.712 39.740 38.000 0.046 0.000 1.264 209 I HN 0.491 nan 8.210 nan 0.000 0.438 210 K N 7.384 127.761 120.400 -0.037 0.000 2.307 210 K HA 0.516 4.836 4.320 0.000 0.000 0.263 210 K C -0.951 175.600 176.600 -0.082 0.000 0.973 210 K CA -0.658 55.578 56.287 -0.086 0.000 0.846 210 K CB 1.697 34.170 32.500 -0.045 0.000 1.100 210 K HN 0.609 nan 8.250 nan 0.000 0.438 211 R N 2.592 123.009 120.500 -0.137 0.000 2.561 211 R HA 0.329 4.669 4.340 0.000 0.000 0.297 211 R C -1.343 174.893 176.300 -0.107 0.000 0.969 211 R CA -0.408 55.656 56.100 -0.060 0.000 0.879 211 R CB 1.948 32.258 30.300 0.017 0.000 1.178 211 R HN 0.515 nan 8.270 nan 0.000 0.445 212 T N 2.949 117.496 114.554 -0.012 0.000 2.779 212 T HA 0.370 4.720 4.350 0.000 0.000 0.280 212 T C -0.750 173.839 174.700 -0.185 0.000 0.987 212 T CA -0.402 61.647 62.100 -0.085 0.000 0.966 212 T CB 1.658 70.540 68.868 0.023 0.000 0.933 212 T HN 0.508 nan 8.240 nan 0.000 0.442 213 T N 3.257 117.521 114.554 -0.484 0.000 2.841 213 T HA 0.585 4.935 4.350 0.000 0.000 0.283 213 T C -1.054 173.257 174.700 -0.649 0.000 1.000 213 T CA -0.610 61.216 62.100 -0.456 0.000 0.977 213 T CB 0.762 69.310 68.868 -0.533 0.000 0.979 213 T HN 0.436 nan 8.240 nan 0.000 0.446 214 Y N 0.922 121.200 120.300 -0.037 0.000 2.509 214 Y HA 0.611 5.161 4.550 0.000 0.000 0.341 214 Y C 0.299 176.353 175.900 0.256 0.000 1.038 214 Y CA -1.433 56.736 58.100 0.115 0.000 1.089 214 Y CB 1.109 39.610 38.460 0.067 0.000 1.241 214 Y HN 0.401 nan 8.280 nan 0.000 0.468 215 L N 1.334 122.796 121.223 0.398 0.000 2.456 215 L HA 0.193 4.533 4.340 0.000 0.000 0.257 215 L C 1.691 178.659 176.870 0.163 0.000 1.162 215 L CA -0.309 54.663 54.840 0.219 0.000 0.808 215 L CB 0.729 42.867 42.059 0.132 0.000 1.136 215 L HN 0.756 nan 8.230 nan 0.000 0.466 216 Q N 1.397 121.254 119.800 0.094 0.000 2.248 216 Q HA -0.244 4.096 4.340 0.000 0.000 0.208 216 Q C 1.418 177.456 176.000 0.064 0.000 0.984 216 Q CA 2.195 58.039 55.803 0.068 0.000 0.875 216 Q CB 0.033 28.795 28.738 0.040 0.000 0.910 216 Q HN 0.801 nan 8.270 nan 0.000 0.433 217 N N -1.274 117.468 118.700 0.070 0.000 2.467 217 N HA 0.033 4.773 4.740 0.000 0.000 0.184 217 N C 1.005 176.564 175.510 0.081 0.000 1.106 217 N CA 1.188 54.276 53.050 0.062 0.000 0.892 217 N CB 0.390 38.910 38.487 0.054 0.000 0.969 217 N HN 0.367 nan 8.380 nan 0.000 0.454 218 G N -1.439 107.433 108.800 0.120 0.000 2.238 218 G HA2 -0.240 3.720 3.960 0.000 0.000 0.217 218 G HA3 -0.240 3.720 3.960 0.000 0.000 0.217 218 G C -0.007 175.051 174.900 0.263 0.000 0.996 218 G CA 0.165 45.351 45.100 0.143 0.000 0.632 218 G HN 0.439 nan 8.290 nan 0.000 0.503 219 T N 2.211 116.898 114.554 0.222 0.000 2.853 219 T HA 0.531 4.881 4.350 0.000 0.000 0.298 219 T C 0.736 175.569 174.700 0.222 0.000 0.978 219 T CA 0.654 62.879 62.100 0.208 0.000 1.152 219 T CB 1.390 70.349 68.868 0.153 0.000 0.914 219 T HN 1.330 nan 8.240 nan 0.000 0.539 220 A N 3.419 126.283 122.820 0.073 0.000 2.409 220 A HA 0.511 4.831 4.320 0.000 0.000 0.267 220 A C 0.693 178.229 177.584 -0.079 0.000 1.127 220 A CA -0.618 51.236 52.037 -0.306 0.000 0.795 220 A CB -0.321 18.368 19.000 -0.519 0.000 1.061 220 A HN 0.975 nan 8.150 nan 0.000 0.502 221 F N 0.608 120.477 119.950 -0.134 0.000 2.694 221 F HA 0.469 4.996 4.527 0.000 0.000 0.292 221 F C 0.411 176.212 175.800 0.002 0.000 1.121 221 F CA -0.048 57.929 58.000 -0.038 0.000 1.352 221 F CB 0.400 39.383 39.000 -0.029 0.000 1.107 221 F HN 0.519 nan 8.300 nan 0.000 0.597 222 E N 0.593 120.411 120.200 -0.638 0.000 2.308 222 E HA 0.175 4.525 4.350 0.000 0.000 0.275 222 E C -1.768 174.708 176.600 -0.206 0.000 0.890 222 E CA -0.712 55.485 56.400 -0.339 0.000 0.754 222 E CB 1.311 30.771 29.700 -0.400 0.000 1.207 222 E HN 0.313 nan 8.360 nan 0.000 0.426 223 H N 2.734 121.748 119.070 -0.094 0.000 2.646 223 H HA 0.637 5.194 4.556 0.000 0.000 0.328 223 H C -1.823 173.535 175.328 0.050 0.000 0.998 223 H CA -0.339 55.680 56.048 -0.047 0.000 1.225 223 H CB 1.331 31.067 29.762 -0.044 0.000 1.457 223 H HN 0.548 nan 8.280 nan 0.000 0.505 224 A N 5.556 128.158 122.820 -0.363 0.000 2.355 224 A HA 0.508 4.828 4.320 0.000 0.000 0.317 224 A C -0.801 176.626 177.584 -0.262 0.000 1.094 224 A CA -0.863 51.054 52.037 -0.199 0.000 0.764 224 A CB 1.293 20.252 19.000 -0.069 0.000 1.230 224 A HN 0.696 nan 8.150 nan 0.000 0.448 225 K N 1.425 121.745 120.400 -0.133 0.000 2.292 225 K HA 0.677 4.997 4.320 0.000 0.000 0.257 225 K C -0.985 175.585 176.600 -0.050 0.000 0.940 225 K CA -0.364 55.875 56.287 -0.080 0.000 0.811 225 K CB 2.073 34.554 32.500 -0.032 0.000 1.120 225 K HN 0.640 nan 8.250 nan 0.000 0.428 226 S N 0.985 116.676 115.700 -0.015 0.000 2.570 226 S HA 0.477 4.947 4.470 0.000 0.000 0.286 226 S C -0.920 173.686 174.600 0.010 0.000 1.099 226 S CA -0.781 57.403 58.200 -0.028 0.000 0.913 226 S CB 2.154 65.378 63.200 0.040 0.000 1.085 226 S HN 0.260 nan 8.310 nan 0.000 0.480 227 V N 2.821 122.685 119.914 -0.083 0.000 2.378 227 V HA 0.433 4.553 4.120 0.000 0.000 0.288 227 V C -1.557 174.460 176.094 -0.128 0.000 1.016 227 V CA -0.504 61.775 62.300 -0.034 0.000 0.840 227 V CB 0.710 32.502 31.823 -0.050 0.000 0.994 227 V HN 0.855 nan 8.190 nan 0.000 0.431 228 Y N 3.323 123.585 120.300 -0.064 0.000 2.341 228 Y HA 0.500 5.050 4.550 0.000 0.000 0.337 228 Y C 1.014 176.926 175.900 0.019 0.000 1.014 228 Y CA -0.836 57.220 58.100 -0.073 0.000 1.111 228 Y CB 1.451 39.799 38.460 -0.187 0.000 1.194 228 Y HN 0.475 nan 8.280 nan 0.000 0.462 229 R N 1.724 122.315 120.500 0.152 0.000 2.488 229 R HA -0.058 4.282 4.340 0.000 0.000 0.317 229 R C 1.240 177.667 176.300 0.212 0.000 0.941 229 R CA 0.589 56.778 56.100 0.148 0.000 1.076 229 R CB 0.177 30.551 30.300 0.123 0.000 0.917 229 R HN 1.099 nan 8.270 nan 0.000 0.407 230 G N 2.827 111.722 108.800 0.159 0.000 2.448 230 G HA2 -0.277 3.683 3.960 0.000 0.000 0.219 230 G HA3 -0.277 3.683 3.960 0.000 0.000 0.219 230 G C 0.888 175.863 174.900 0.125 0.000 1.127 230 G CA 0.751 45.939 45.100 0.147 0.000 0.766 230 G HN 0.726 nan 8.290 nan 0.000 0.552 231 D N -0.101 120.365 120.400 0.109 0.000 2.323 231 D HA 0.002 4.642 4.640 0.000 0.000 0.209 231 D C 2.149 178.510 176.300 0.102 0.000 0.973 231 D CA 0.345 54.397 54.000 0.087 0.000 0.874 231 D CB -0.231 40.609 40.800 0.066 0.000 0.930 231 D HN 0.349 nan 8.370 nan 0.000 0.521 232 R N -1.872 118.719 120.500 0.150 0.000 2.344 232 R HA 0.174 4.514 4.340 0.000 0.000 0.209 232 R C -0.375 176.066 176.300 0.235 0.000 0.886 232 R CA -0.228 55.973 56.100 0.168 0.000 1.040 232 R CB 0.762 31.167 30.300 0.176 0.000 1.114 232 R HN 0.144 nan 8.270 nan 0.000 0.547 233 Y N 0.711 121.080 120.300 0.116 0.000 2.350 233 Y HA 0.324 4.874 4.550 0.000 0.000 0.338 233 Y C -0.901 175.045 175.900 0.077 0.000 0.961 233 Y CA -0.426 57.745 58.100 0.118 0.000 1.100 233 Y CB 2.029 40.615 38.460 0.210 0.000 1.179 233 Y HN -0.254 nan 8.280 nan 0.000 0.454 234 T N 7.119 121.384 114.554 -0.482 0.000 2.841 234 T HA 0.280 4.630 4.350 0.000 0.000 0.283 234 T C -1.432 172.852 174.700 -0.694 0.000 1.000 234 T CA -0.444 61.430 62.100 -0.378 0.000 0.977 234 T CB 0.566 69.316 68.868 -0.197 0.000 0.979 234 T HN 0.473 nan 8.240 nan 0.000 0.446 235 F N 4.659 124.322 119.950 -0.478 0.000 2.420 235 F HA 0.618 5.145 4.527 0.000 0.000 0.352 235 F C -0.760 174.938 175.800 -0.170 0.000 1.108 235 F CA -0.416 57.395 58.000 -0.316 0.000 1.162 235 F CB 0.543 39.491 39.000 -0.086 0.000 1.118 235 F HN 0.227 nan 8.300 nan 0.000 0.510 236 V N 6.483 125.946 119.914 -0.752 0.000 2.638 236 V HA 0.449 4.570 4.120 0.000 0.000 0.306 236 V C -0.853 174.928 176.094 -0.522 0.000 1.052 236 V CA -0.732 61.282 62.300 -0.476 0.000 0.885 236 V CB 1.574 33.225 31.823 -0.286 0.000 0.999 236 V HN 0.818 nan 8.190 nan 0.000 0.424 237 H N 2.719 121.552 119.070 -0.396 0.000 3.112 237 H HA 0.375 4.931 4.556 0.000 0.000 0.347 237 H C -1.838 173.432 175.328 -0.096 0.000 1.188 237 H CA -0.422 55.506 56.048 -0.200 0.000 1.240 237 H CB 1.825 31.474 29.762 -0.187 0.000 1.920 237 H HN 0.608 nan 8.280 nan 0.000 0.535 238 Y N 2.461 122.647 120.300 -0.189 0.000 2.309 238 Y HA 0.227 4.777 4.550 0.000 0.000 0.327 238 Y C 0.233 176.200 175.900 0.111 0.000 1.172 238 Y CA -0.121 57.950 58.100 -0.047 0.000 1.280 238 Y CB 0.815 39.205 38.460 -0.116 0.000 1.234 238 Y HN 0.407 nan 8.280 nan 0.000 0.512 239 M N 2.827 122.556 119.600 0.216 0.000 2.326 239 M HA 0.288 4.768 4.480 0.000 0.000 0.306 239 M C -1.474 174.914 176.300 0.146 0.000 1.054 239 M CA -0.658 54.754 55.300 0.187 0.000 0.922 239 M CB 1.735 34.419 32.600 0.140 0.000 1.632 239 M HN 0.443 nan 8.290 nan 0.000 0.436 240 D N 1.407 121.881 120.400 0.123 0.000 2.177 240 D HA 0.373 5.013 4.640 0.000 0.000 0.247 240 D C -0.412 175.928 176.300 0.067 0.000 1.063 240 D CA -0.438 53.616 54.000 0.090 0.000 0.867 240 D CB 1.090 41.935 40.800 0.074 0.000 1.168 240 D HN 0.374 nan 8.370 nan 0.000 0.445 241 R N 2.719 123.251 120.500 0.054 0.000 2.316 241 R HA 0.225 4.565 4.340 0.000 0.000 0.314 241 R C -0.472 175.849 176.300 0.034 0.000 1.069 241 R CA -0.529 55.595 56.100 0.041 0.000 0.959 241 R CB 0.136 30.457 30.300 0.035 0.000 0.987 241 R HN 0.278 nan 8.270 nan 0.000 0.446 242 L N 0.000 121.241 121.223 0.030 0.000 2.949 242 L HA 0.000 4.340 4.340 0.000 0.000 0.249 242 L CA 0.000 54.855 54.840 0.024 0.000 0.813 242 L CB 0.000 42.072 42.059 0.022 0.000 0.961 242 L HN 0.000 nan 8.230 nan 0.000 0.502