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_G DATA FIRST_RESID 2 DATA SEQUENCE NINKQSPIPI YYQIMEQLKT QIKNGELQPD MPLPSEREYA EQFGISRMTV DATA SEQUENCE RQALSNLVNE GLLYRLXXXX TFVSKPKMEQ ALQGLTSFTE DMKSRGMTPG DATA SEQUENCE SRLIDYQLID STEELAAILG CGHPSSIHKI TRVRLANDIP MAIESSHIPF DATA SEQUENCE ELAGELNESH FQSSIYDHIE RYNSIPISRA KQELEPSAAT TEEANILGIQ DATA SEQUENCE KGAPVLLIKR TTYLQNGTAF EHAKSVYRGD RYTFVHYMDR L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.602 175.510 0.153 0.000 1.280 2 N CA 0.000 53.186 53.050 0.227 0.000 0.885 2 N CB 0.000 38.693 38.487 0.342 0.000 1.341 3 I N 1.344 121.971 120.570 0.096 0.000 2.607 3 I HA 0.373 4.543 4.170 -0.000 0.000 0.290 3 I C -1.500 174.610 176.117 -0.011 0.000 1.129 3 I CA -0.852 60.423 61.300 -0.041 0.000 1.042 3 I CB 2.286 40.145 38.000 -0.235 0.000 1.242 3 I HN 0.175 nan 8.210 nan 0.000 0.421 4 N N 6.466 125.149 118.700 -0.029 0.000 2.558 4 N HA 0.151 4.891 4.740 -0.000 0.000 0.233 4 N C 0.772 176.268 175.510 -0.024 0.000 1.038 4 N CA -0.192 52.849 53.050 -0.015 0.000 0.934 4 N CB 1.653 40.133 38.487 -0.013 0.000 1.175 4 N HN 0.688 nan 8.380 nan 0.000 0.512 5 K N 1.388 121.780 120.400 -0.013 0.000 2.209 5 K HA -0.151 4.169 4.320 -0.000 0.000 0.204 5 K C 1.949 178.542 176.600 -0.012 0.000 1.048 5 K CA 1.886 58.166 56.287 -0.013 0.000 0.940 5 K CB -1.087 31.414 32.500 0.002 0.000 0.729 5 K HN 0.644 nan 8.250 nan 0.000 0.451 6 Q N 0.315 120.109 119.800 -0.009 0.000 2.403 6 Q HA 0.290 4.630 4.340 -0.000 0.000 0.203 6 Q C 1.424 177.414 176.000 -0.016 0.000 0.932 6 Q CA 0.608 56.406 55.803 -0.009 0.000 0.945 6 Q CB -0.449 28.287 28.738 -0.005 0.000 1.045 6 Q HN 0.625 nan 8.270 nan 0.000 0.511 7 S N 0.406 116.092 115.700 -0.023 0.000 2.565 7 S HA 0.316 4.786 4.470 -0.000 0.000 0.276 7 S C -1.604 172.972 174.600 -0.040 0.000 1.326 7 S CA -1.106 57.075 58.200 -0.030 0.000 1.045 7 S CB 1.155 64.335 63.200 -0.033 0.000 0.918 7 S HN 0.272 nan 8.310 nan 0.000 0.505 8 P HA -0.022 nan 4.420 nan 0.000 0.218 8 P C -0.144 177.106 177.300 -0.083 0.000 1.146 8 P CA 0.895 63.962 63.100 -0.056 0.000 0.813 8 P CB -0.159 31.508 31.700 -0.056 0.000 0.778 9 I N 0.900 121.413 120.570 -0.095 0.000 2.598 9 I HA 0.054 4.224 4.170 -0.000 0.000 0.284 9 I C -1.944 174.100 176.117 -0.121 0.000 1.140 9 I CA -2.127 59.088 61.300 -0.142 0.000 1.420 9 I CB -0.237 37.697 38.000 -0.110 0.000 1.387 9 I HN -0.179 nan 8.210 nan 0.000 0.553 10 P HA -0.004 nan 4.420 nan 0.000 0.266 10 P C 0.945 178.176 177.300 -0.115 0.000 1.193 10 P CA -0.133 62.913 63.100 -0.091 0.000 0.770 10 P CB 0.523 32.182 31.700 -0.070 0.000 0.836 11 I N 1.630 122.171 120.570 -0.048 0.000 2.179 11 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 11 I C 2.216 178.264 176.117 -0.115 0.000 1.088 11 I CA 2.160 63.408 61.300 -0.085 0.000 1.357 11 I CB -1.535 36.436 38.000 -0.049 0.000 1.051 11 I HN 0.508 nan 8.210 nan 0.000 0.409 12 Y N 0.254 120.528 120.300 -0.043 0.000 2.274 12 Y HA -0.256 4.294 4.550 -0.000 0.000 0.290 12 Y C 2.626 178.509 175.900 -0.027 0.000 1.145 12 Y CA 1.109 59.179 58.100 -0.050 0.000 1.203 12 Y CB -1.417 37.034 38.460 -0.015 0.000 0.984 12 Y HN 0.091 nan 8.280 nan 0.000 0.533 13 Y N 1.369 121.009 120.300 -1.099 0.000 2.263 13 Y HA -0.134 4.416 4.550 -0.000 0.000 0.292 13 Y C 2.425 178.087 175.900 -0.396 0.000 1.130 13 Y CA 1.788 59.378 58.100 -0.850 0.000 1.179 13 Y CB -0.172 37.811 38.460 -0.795 0.000 0.998 13 Y HN 0.248 nan 8.280 nan 0.000 0.532 14 Q N -0.074 119.629 119.800 -0.162 0.000 2.050 14 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 14 Q C 2.275 178.146 176.000 -0.215 0.000 0.980 14 Q CA 2.061 57.776 55.803 -0.147 0.000 0.840 14 Q CB -0.256 28.392 28.738 -0.151 0.000 0.898 14 Q HN 0.524 nan 8.270 nan 0.000 0.424 15 I N 0.676 121.083 120.570 -0.273 0.000 2.118 15 I HA -0.371 3.799 4.170 -0.000 0.000 0.241 15 I C 2.489 178.482 176.117 -0.207 0.000 1.070 15 I CA 1.469 62.600 61.300 -0.280 0.000 1.327 15 I CB -0.241 37.587 38.000 -0.286 0.000 1.034 15 I HN 0.288 nan 8.210 nan 0.000 0.405 16 M N -0.429 119.040 119.600 -0.219 0.000 2.106 16 M HA -0.272 4.208 4.480 -0.000 0.000 0.259 16 M C 2.264 178.437 176.300 -0.212 0.000 1.068 16 M CA 1.781 56.951 55.300 -0.217 0.000 1.100 16 M CB -0.418 32.002 32.600 -0.300 0.000 1.351 16 M HN 0.143 nan 8.290 nan 0.000 0.404 17 E N 0.611 120.667 120.200 -0.241 0.000 2.072 17 E HA -0.194 4.156 4.350 -0.000 0.000 0.191 17 E C 2.279 178.824 176.600 -0.092 0.000 0.985 17 E CA 2.330 58.631 56.400 -0.165 0.000 0.801 17 E CB -0.282 29.339 29.700 -0.132 0.000 0.750 17 E HN 0.528 nan 8.360 nan 0.000 0.452 18 Q N 0.342 120.094 119.800 -0.080 0.000 2.119 18 Q HA -0.022 4.318 4.340 -0.000 0.000 0.201 18 Q C 2.333 178.325 176.000 -0.013 0.000 0.972 18 Q CA 1.647 57.434 55.803 -0.026 0.000 0.847 18 Q CB -0.849 27.893 28.738 0.006 0.000 0.903 18 Q HN 0.437 nan 8.270 nan 0.000 0.433 19 L N -0.417 120.781 121.223 -0.042 0.000 2.109 19 L HA -0.105 4.235 4.340 -0.000 0.000 0.207 19 L C 2.690 179.549 176.870 -0.019 0.000 1.086 19 L CA 1.393 56.219 54.840 -0.023 0.000 0.760 19 L CB -0.216 41.811 42.059 -0.052 0.000 0.910 19 L HN 0.347 nan 8.230 nan 0.000 0.437 20 K N -0.394 119.981 120.400 -0.042 0.000 2.148 20 K HA -0.096 4.224 4.320 -0.000 0.000 0.204 20 K C 2.063 178.651 176.600 -0.019 0.000 1.050 20 K CA 1.603 57.869 56.287 -0.035 0.000 0.942 20 K CB -0.163 32.304 32.500 -0.056 0.000 0.724 20 K HN 0.291 nan 8.250 nan 0.000 0.446 21 T N 1.436 115.980 114.554 -0.016 0.000 2.737 21 T HA -0.150 4.200 4.350 -0.000 0.000 0.265 21 T C 1.812 176.516 174.700 0.007 0.000 1.038 21 T CA 1.124 63.223 62.100 -0.003 0.000 1.144 21 T CB -0.127 68.742 68.868 0.001 0.000 0.866 21 T HN 0.277 nan 8.240 nan 0.000 0.434 22 Q N 0.140 119.948 119.800 0.014 0.000 2.170 22 Q HA -0.001 4.339 4.340 -0.000 0.000 0.203 22 Q C 2.283 178.294 176.000 0.019 0.000 0.976 22 Q CA 1.050 56.868 55.803 0.025 0.000 0.858 22 Q CB -0.342 28.423 28.738 0.044 0.000 0.907 22 Q HN 0.542 nan 8.270 nan 0.000 0.433 23 I N 0.590 121.167 120.570 0.011 0.000 2.233 23 I HA -0.249 3.921 4.170 -0.000 0.000 0.243 23 I C 2.788 178.905 176.117 0.002 0.000 1.093 23 I CA 1.470 62.774 61.300 0.007 0.000 1.380 23 I CB -0.399 37.602 38.000 0.001 0.000 1.067 23 I HN 0.146 nan 8.210 nan 0.000 0.413 24 K N 0.723 121.122 120.400 -0.002 0.000 2.097 24 K HA -0.157 4.163 4.320 -0.000 0.000 0.205 24 K C 1.644 178.244 176.600 -0.000 0.000 1.050 24 K CA 1.998 58.283 56.287 -0.003 0.000 0.938 24 K CB -1.437 31.060 32.500 -0.005 0.000 0.718 24 K HN 0.422 nan 8.250 nan 0.000 0.442 25 N N -0.937 117.765 118.700 0.004 0.000 2.453 25 N HA 0.088 4.828 4.740 -0.000 0.000 0.183 25 N C 1.168 176.682 175.510 0.006 0.000 1.041 25 N CA 1.085 54.138 53.050 0.006 0.000 0.900 25 N CB 0.205 38.698 38.487 0.010 0.000 0.961 25 N HN 0.660 nan 8.380 nan 0.000 0.443 26 G N 0.462 109.265 108.800 0.006 0.000 2.148 26 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.254 26 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.254 26 G C 0.651 175.556 174.900 0.009 0.000 0.981 26 G CA 0.553 45.656 45.100 0.005 0.000 0.670 26 G HN 0.471 nan 8.290 nan 0.000 0.528 27 E N -0.822 119.386 120.200 0.014 0.000 2.208 27 E HA 0.393 4.743 4.350 -0.000 0.000 0.193 27 E C 1.611 178.225 176.600 0.024 0.000 0.988 27 E CA 1.156 57.567 56.400 0.019 0.000 0.828 27 E CB -0.096 29.618 29.700 0.024 0.000 0.763 27 E HN 1.215 nan 8.360 nan 0.000 0.478 28 L N 1.133 122.371 121.223 0.025 0.000 2.342 28 L HA 0.753 5.093 4.340 -0.000 0.000 0.276 28 L C 0.121 177.002 176.870 0.019 0.000 0.997 28 L CA -0.323 54.534 54.840 0.029 0.000 0.838 28 L CB 0.132 42.219 42.059 0.046 0.000 1.224 28 L HN 0.148 nan 8.230 nan 0.000 0.416 29 Q N 3.020 122.829 119.800 0.014 0.000 2.354 29 Q HA 0.669 5.009 4.340 -0.000 0.000 0.244 29 Q C -2.258 173.747 176.000 0.008 0.000 0.969 29 Q CA -1.412 54.396 55.803 0.008 0.000 0.885 29 Q CB -0.482 28.259 28.738 0.005 0.000 1.241 29 Q HN 0.825 nan 8.270 nan 0.000 0.461 30 P HA 0.312 nan 4.420 nan 0.000 0.269 30 P C 0.338 177.640 177.300 0.003 0.000 1.209 30 P CA 1.437 64.539 63.100 0.002 0.000 0.776 30 P CB 0.178 31.877 31.700 -0.002 0.000 0.876 31 D N -0.093 120.309 120.400 0.004 0.000 2.792 31 D HA -0.247 4.393 4.640 -0.000 0.000 0.231 31 D C 0.061 176.363 176.300 0.004 0.000 1.160 31 D CA 1.459 55.461 54.000 0.004 0.000 0.697 31 D CB -2.092 38.708 40.800 0.000 0.000 1.070 31 D HN 0.411 nan 8.370 nan 0.000 0.426 32 M N -0.343 119.261 119.600 0.007 0.000 2.393 32 M HA 0.517 4.997 4.480 -0.000 0.000 0.316 32 M C -2.408 173.899 176.300 0.011 0.000 1.087 32 M CA -1.938 53.365 55.300 0.006 0.000 0.937 32 M CB 2.641 35.244 32.600 0.004 0.000 1.668 32 M HN 0.012 nan 8.290 nan 0.000 0.438 33 P HA 0.124 nan 4.420 nan 0.000 0.269 33 P C -1.253 176.054 177.300 0.011 0.000 1.209 33 P CA -0.200 62.904 63.100 0.008 0.000 0.776 33 P CB 0.489 32.186 31.700 -0.004 0.000 0.876 34 L N 4.557 125.797 121.223 0.029 0.000 2.416 34 L HA 0.460 4.800 4.340 -0.000 0.000 0.262 34 L C -1.790 175.047 176.870 -0.056 0.000 1.093 34 L CA -1.823 53.043 54.840 0.043 0.000 0.801 34 L CB -0.655 41.498 42.059 0.158 0.000 1.191 34 L HN 0.316 nan 8.230 nan 0.000 0.459 35 P HA 0.083 nan 4.420 nan 0.000 0.266 35 P C -0.621 176.493 177.300 -0.311 0.000 1.193 35 P CA -0.229 62.618 63.100 -0.422 0.000 0.770 35 P CB 0.358 31.488 31.700 -0.950 0.000 0.836 36 S N 0.881 116.464 115.700 -0.194 0.000 2.617 36 S HA 0.063 4.532 4.470 -0.000 0.000 0.255 36 S C 1.140 175.746 174.600 0.009 0.000 1.318 36 S CA -0.218 57.947 58.200 -0.058 0.000 0.978 36 S CB 0.335 63.511 63.200 -0.041 0.000 0.961 36 S HN 0.463 nan 8.310 nan 0.000 0.582 37 E N 0.662 120.913 120.200 0.085 0.000 2.106 37 E HA -0.113 4.237 4.350 -0.000 0.000 0.192 37 E C 2.761 179.431 176.600 0.115 0.000 0.984 37 E CA 1.221 57.709 56.400 0.147 0.000 0.806 37 E CB -0.378 29.387 29.700 0.108 0.000 0.750 37 E HN 0.742 nan 8.360 nan 0.000 0.458 38 R N 1.388 121.918 120.500 0.051 0.000 2.092 38 R HA -0.129 4.211 4.340 -0.000 0.000 0.231 38 R C 1.779 178.083 176.300 0.007 0.000 1.119 38 R CA 1.620 57.739 56.100 0.031 0.000 0.970 38 R CB -1.025 29.280 30.300 0.009 0.000 0.864 38 R HN 0.232 nan 8.270 nan 0.000 0.440 39 E N -0.724 119.444 120.200 -0.052 0.000 2.028 39 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 39 E C 1.949 178.476 176.600 -0.123 0.000 0.988 39 E CA 1.368 57.686 56.400 -0.138 0.000 0.799 39 E CB -0.204 29.340 29.700 -0.261 0.000 0.755 39 E HN 0.680 nan 8.360 nan 0.000 0.447 40 Y N 0.711 120.997 120.300 -0.022 0.000 2.181 40 Y HA -0.199 4.351 4.550 -0.000 0.000 0.288 40 Y C 2.399 178.321 175.900 0.037 0.000 1.146 40 Y CA 1.002 59.083 58.100 -0.032 0.000 1.164 40 Y CB -0.868 37.688 38.460 0.159 0.000 0.982 40 Y HN 0.052 nan 8.280 nan 0.000 0.515 41 A N 0.283 123.267 122.820 0.272 0.000 1.917 41 A HA -0.264 4.056 4.320 -0.000 0.000 0.219 41 A C 2.222 179.887 177.584 0.136 0.000 1.182 41 A CA 2.517 54.688 52.037 0.223 0.000 0.633 41 A CB -1.170 17.920 19.000 0.151 0.000 0.819 41 A HN 0.501 nan 8.150 nan 0.000 0.448 42 E N -1.788 118.444 120.200 0.053 0.000 2.152 42 E HA -0.041 4.309 4.350 -0.000 0.000 0.192 42 E C 2.092 178.673 176.600 -0.032 0.000 0.983 42 E CA 1.826 58.232 56.400 0.010 0.000 0.818 42 E CB -1.311 28.379 29.700 -0.017 0.000 0.758 42 E HN 0.974 nan 8.360 nan 0.000 0.467 43 Q N -1.447 118.277 119.800 -0.127 0.000 2.472 43 Q HA 0.336 4.676 4.340 -0.000 0.000 0.208 43 Q C 1.678 177.487 176.000 -0.317 0.000 0.958 43 Q CA 1.131 56.761 55.803 -0.287 0.000 0.932 43 Q CB -0.469 27.984 28.738 -0.475 0.000 1.007 43 Q HN 0.677 nan 8.270 nan 0.000 0.508 44 F N -1.434 118.559 119.950 0.072 0.000 2.778 44 F HA 0.465 4.992 4.527 -0.000 0.000 0.314 44 F C 1.539 177.364 175.800 0.042 0.000 1.073 44 F CA -0.206 57.828 58.000 0.057 0.000 1.218 44 F CB 0.774 39.812 39.000 0.063 0.000 1.037 44 F HN 0.291 nan 8.300 nan 0.000 0.594 45 G N 2.342 111.265 108.800 0.205 0.000 2.353 45 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.294 45 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.294 45 G C -0.413 174.564 174.900 0.128 0.000 1.077 45 G CA 0.333 45.511 45.100 0.131 0.000 1.098 45 G HN 0.296 nan 8.290 nan 0.000 0.511 46 I N -0.946 119.710 120.570 0.143 0.000 3.093 46 I HA 0.570 4.740 4.170 -0.000 0.000 0.308 46 I C 0.488 176.668 176.117 0.104 0.000 1.303 46 I CA -0.800 60.572 61.300 0.120 0.000 0.975 46 I CB 2.061 40.144 38.000 0.138 0.000 1.286 46 I HN 0.267 nan 8.210 nan 0.000 0.459 47 S N 1.924 117.671 115.700 0.078 0.000 2.549 47 S HA 0.345 4.815 4.470 -0.000 0.000 0.279 47 S C 1.383 176.031 174.600 0.079 0.000 1.321 47 S CA 0.451 58.691 58.200 0.066 0.000 1.054 47 S CB 1.296 64.524 63.200 0.047 0.000 0.899 47 S HN 0.719 nan 8.310 nan 0.000 0.497 48 R N 4.127 124.671 120.500 0.073 0.000 2.105 48 R HA -0.105 4.235 4.340 -0.000 0.000 0.239 48 R C 2.002 178.341 176.300 0.065 0.000 1.135 48 R CA 2.259 58.406 56.100 0.078 0.000 0.967 48 R CB -1.290 29.046 30.300 0.060 0.000 0.861 48 R HN 0.813 nan 8.270 nan 0.000 0.442 49 M N 0.869 120.495 119.600 0.044 0.000 2.229 49 M HA -0.031 4.449 4.480 -0.000 0.000 0.264 49 M C 2.191 178.504 176.300 0.021 0.000 1.063 49 M CA 2.000 57.315 55.300 0.025 0.000 1.114 49 M CB -1.136 31.472 32.600 0.013 0.000 1.387 49 M HN 0.432 nan 8.290 nan 0.000 0.420 50 T N 0.803 115.380 114.554 0.038 0.000 2.737 50 T HA -0.059 4.291 4.350 -0.000 0.000 0.265 50 T C 2.108 176.844 174.700 0.060 0.000 1.038 50 T CA 1.393 63.523 62.100 0.050 0.000 1.144 50 T CB -0.459 68.445 68.868 0.059 0.000 0.866 50 T HN 0.180 nan 8.240 nan 0.000 0.434 51 V N 1.827 121.786 119.914 0.075 0.000 2.343 51 V HA -0.168 3.952 4.120 -0.000 0.000 0.247 51 V C 3.208 179.344 176.094 0.070 0.000 1.051 51 V CA 2.177 64.530 62.300 0.088 0.000 1.036 51 V CB -1.359 30.570 31.823 0.176 0.000 0.654 51 V HN 0.561 nan 8.190 nan 0.000 0.451 52 R N -0.015 120.521 120.500 0.060 0.000 2.083 52 R HA -0.246 4.094 4.340 -0.000 0.000 0.237 52 R C 2.206 178.510 176.300 0.007 0.000 1.137 52 R CA 2.210 58.332 56.100 0.037 0.000 0.951 52 R CB -1.254 29.062 30.300 0.025 0.000 0.851 52 R HN 0.686 nan 8.270 nan 0.000 0.434 53 Q N -0.663 119.124 119.800 -0.020 0.000 2.096 53 Q HA -0.107 4.232 4.340 -0.000 0.000 0.204 53 Q C 2.446 178.415 176.000 -0.051 0.000 0.982 53 Q CA 1.800 57.548 55.803 -0.093 0.000 0.850 53 Q CB -0.341 28.280 28.738 -0.195 0.000 0.901 53 Q HN 0.653 nan 8.270 nan 0.000 0.422 54 A N 0.631 123.484 122.820 0.055 0.000 1.877 54 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 54 A C 2.033 179.642 177.584 0.041 0.000 1.186 54 A CA 1.314 53.425 52.037 0.122 0.000 0.620 54 A CB -0.697 18.346 19.000 0.072 0.000 0.822 54 A HN 0.434 nan 8.150 nan 0.000 0.443 55 L N -0.739 120.498 121.223 0.022 0.000 2.109 55 L HA -0.105 4.235 4.340 -0.000 0.000 0.207 55 L C 2.758 179.639 176.870 0.018 0.000 1.086 55 L CA 1.270 56.124 54.840 0.024 0.000 0.760 55 L CB -0.421 41.669 42.059 0.052 0.000 0.910 55 L HN 0.285 nan 8.230 nan 0.000 0.437 56 S N -0.072 115.633 115.700 0.008 0.000 2.419 56 S HA -0.116 4.354 4.470 -0.000 0.000 0.233 56 S C 1.725 176.322 174.600 -0.006 0.000 1.016 56 S CA 0.975 59.173 58.200 -0.003 0.000 0.974 56 S CB -0.250 62.938 63.200 -0.019 0.000 0.786 56 S HN 0.435 nan 8.310 nan 0.000 0.492 57 N N 1.200 119.900 118.700 -0.000 0.000 2.300 57 N HA 0.119 4.859 4.740 -0.000 0.000 0.179 57 N C 1.530 177.049 175.510 0.014 0.000 1.016 57 N CA 0.651 53.710 53.050 0.015 0.000 0.876 57 N CB -0.219 38.305 38.487 0.062 0.000 0.979 57 N HN 0.356 nan 8.380 nan 0.000 0.432 58 L N -0.135 121.093 121.223 0.008 0.000 2.162 58 L HA 0.017 4.357 4.340 -0.000 0.000 0.205 58 L C 2.297 179.168 176.870 0.002 0.000 1.086 58 L CA 0.317 55.156 54.840 -0.003 0.000 0.778 58 L CB -0.264 41.789 42.059 -0.010 0.000 0.928 58 L HN -0.050 nan 8.230 nan 0.000 0.446 59 V N 1.097 121.015 119.914 0.007 0.000 2.307 59 V HA -0.305 3.815 4.120 -0.000 0.000 0.245 59 V C 2.516 178.614 176.094 0.005 0.000 1.045 59 V CA 2.498 64.802 62.300 0.008 0.000 1.024 59 V CB -0.749 31.081 31.823 0.011 0.000 0.651 59 V HN 0.649 nan 8.190 nan 0.000 0.449 60 N N -1.029 117.673 118.700 0.005 0.000 2.520 60 N HA -0.180 4.560 4.740 -0.000 0.000 0.185 60 N C 1.782 177.297 175.510 0.007 0.000 1.068 60 N CA 1.377 54.430 53.050 0.005 0.000 0.911 60 N CB -0.483 38.005 38.487 0.002 0.000 0.961 60 N HN 0.811 nan 8.380 nan 0.000 0.446 61 E N -1.595 118.608 120.200 0.006 0.000 2.460 61 E HA 0.273 4.623 4.350 -0.000 0.000 0.200 61 E C 1.228 177.830 176.600 0.002 0.000 1.011 61 E CA 0.448 56.852 56.400 0.006 0.000 0.912 61 E CB 0.086 29.788 29.700 0.002 0.000 0.953 61 E HN 0.543 nan 8.360 nan 0.000 0.494 62 G N 0.874 109.675 108.800 0.002 0.000 2.141 62 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.242 62 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.242 62 G C 0.543 175.442 174.900 -0.003 0.000 0.982 62 G CA 0.408 45.509 45.100 0.001 0.000 0.662 62 G HN 0.254 nan 8.290 nan 0.000 0.527 63 L N -0.454 120.766 121.223 -0.004 0.000 2.585 63 L HA 0.576 4.916 4.340 -0.000 0.000 0.226 63 L C 1.121 177.991 176.870 0.000 0.000 1.113 63 L CA 0.826 55.662 54.840 -0.006 0.000 0.876 63 L CB 0.206 42.257 42.059 -0.014 0.000 1.072 63 L HN 0.384 nan 8.230 nan 0.000 0.468 64 L N -2.425 118.800 121.223 0.004 0.000 2.376 64 L HA 0.652 4.992 4.340 -0.000 0.000 0.258 64 L C -0.856 176.021 176.870 0.011 0.000 1.013 64 L CA -0.935 53.912 54.840 0.012 0.000 0.822 64 L CB 1.625 43.696 42.059 0.019 0.000 1.388 64 L HN -0.177 nan 8.230 nan 0.000 0.413 65 Y N 0.909 121.217 120.300 0.014 0.000 2.524 65 Y HA 0.884 5.434 4.550 -0.000 0.000 0.347 65 Y C -0.857 175.052 175.900 0.014 0.000 1.005 65 Y CA -1.345 56.762 58.100 0.011 0.000 1.025 65 Y CB 2.285 40.750 38.460 0.007 0.000 1.275 65 Y HN 0.767 nan 8.280 nan 0.000 0.460 66 R N 0.873 121.381 120.500 0.012 0.000 2.739 66 R HA 0.956 5.296 4.340 -0.000 0.000 0.271 66 R C -1.324 174.981 176.300 0.009 0.000 1.010 66 R CA -0.190 55.918 56.100 0.013 0.000 0.897 66 R CB 1.286 31.596 30.300 0.017 0.000 1.236 66 R HN 1.729 nan 8.270 nan 0.000 0.466 73 F N 0.655 120.624 119.950 0.031 0.000 2.576 73 F HA 0.954 5.480 4.527 -0.000 0.000 0.313 73 F C 0.242 176.057 175.800 0.025 0.000 1.078 73 F CA -1.473 56.543 58.000 0.026 0.000 0.921 73 F CB 0.235 39.244 39.000 0.016 0.000 1.232 73 F HN 0.948 nan 8.300 nan 0.000 0.459 74 V N 2.052 121.981 119.914 0.024 0.000 2.485 74 V HA 0.471 4.591 4.120 -0.000 0.000 0.287 74 V C 0.720 176.820 176.094 0.010 0.000 1.022 74 V CA 0.375 62.687 62.300 0.019 0.000 1.067 74 V CB 0.364 32.198 31.823 0.019 0.000 0.967 74 V HN 1.471 nan 8.190 nan 0.000 0.479 75 S N 4.476 120.179 115.700 0.006 0.000 2.549 75 S HA 0.515 4.985 4.470 -0.000 0.000 0.283 75 S C 0.484 175.082 174.600 -0.003 0.000 1.320 75 S CA 0.159 58.359 58.200 0.001 0.000 1.058 75 S CB 0.153 63.353 63.200 -0.000 0.000 0.882 75 S HN 1.565 nan 8.310 nan 0.000 0.498 76 K N 5.056 125.453 120.400 -0.005 0.000 2.383 76 K HA 0.430 4.750 4.320 -0.000 0.000 0.286 76 K C -2.563 174.029 176.600 -0.013 0.000 1.051 76 K CA -1.435 54.847 56.287 -0.010 0.000 0.974 76 K CB -0.822 31.672 32.500 -0.010 0.000 0.968 76 K HN 0.714 nan 8.250 nan 0.000 0.475 77 P HA 0.345 nan 4.420 nan 0.000 0.287 77 P C -0.345 176.938 177.300 -0.027 0.000 1.294 77 P CA -0.524 62.563 63.100 -0.022 0.000 0.776 77 P CB 0.926 32.611 31.700 -0.024 0.000 0.889 78 K N 3.530 123.914 120.400 -0.027 0.000 2.349 78 K HA 0.256 4.576 4.320 -0.000 0.000 0.288 78 K C 0.602 177.177 176.600 -0.043 0.000 1.058 78 K CA -0.005 56.262 56.287 -0.033 0.000 0.953 78 K CB -0.270 32.215 32.500 -0.025 0.000 0.997 78 K HN 0.452 nan 8.250 nan 0.000 0.477 79 M N 1.895 121.459 119.600 -0.060 0.000 2.313 79 M HA 0.066 4.546 4.480 -0.000 0.000 0.273 79 M C 2.208 178.442 176.300 -0.110 0.000 1.049 79 M CA 0.892 56.145 55.300 -0.078 0.000 1.004 79 M CB -0.010 32.542 32.600 -0.081 0.000 1.461 79 M HN 0.916 nan 8.290 nan 0.000 0.514 80 E N 1.101 121.241 120.200 -0.101 0.000 2.038 80 E HA -0.252 4.098 4.350 -0.000 0.000 0.195 80 E C 1.866 178.404 176.600 -0.103 0.000 1.000 80 E CA 1.990 58.317 56.400 -0.122 0.000 0.803 80 E CB -0.608 29.040 29.700 -0.087 0.000 0.750 80 E HN 0.508 nan 8.360 nan 0.000 0.448 81 Q N -0.542 119.229 119.800 -0.049 0.000 2.230 81 Q HA 0.184 4.524 4.340 -0.000 0.000 0.202 81 Q C 2.154 178.158 176.000 0.007 0.000 0.963 81 Q CA 1.685 57.488 55.803 -0.001 0.000 0.866 81 Q CB -0.280 28.476 28.738 0.030 0.000 0.931 81 Q HN 0.562 nan 8.270 nan 0.000 0.452 82 A N -0.700 122.098 122.820 -0.038 0.000 1.898 82 A HA -0.032 4.288 4.320 -0.000 0.000 0.214 82 A C 1.658 179.164 177.584 -0.129 0.000 1.183 82 A CA 1.140 53.153 52.037 -0.040 0.000 0.622 82 A CB -0.244 18.722 19.000 -0.056 0.000 0.824 82 A HN 0.384 nan 8.150 nan 0.000 0.444 83 L N -1.654 119.430 121.223 -0.231 0.000 2.463 83 L HA 0.188 4.528 4.340 -0.000 0.000 0.219 83 L C 2.741 179.207 176.870 -0.675 0.000 1.088 83 L CA 1.699 56.329 54.840 -0.350 0.000 0.849 83 L CB -0.205 41.742 42.059 -0.187 0.000 1.012 83 L HN 0.507 nan 8.230 nan 0.000 0.468 84 Q N -0.736 118.765 119.800 -0.499 0.000 2.185 84 Q HA 0.537 4.877 4.340 -0.000 0.000 0.234 84 Q C 1.091 177.073 176.000 -0.030 0.000 0.819 84 Q CA 0.567 56.165 55.803 -0.341 0.000 0.961 84 Q CB 0.221 28.793 28.738 -0.277 0.000 1.140 84 Q HN 0.385 nan 8.270 nan 0.000 0.492 85 G N -0.673 108.163 108.800 0.060 0.000 3.341 85 G HA2 0.646 4.606 3.960 -0.000 0.000 0.177 85 G HA3 0.646 4.606 3.960 -0.000 0.000 0.177 85 G C -0.749 174.358 174.900 0.345 0.000 1.236 85 G CA -0.095 45.126 45.100 0.202 0.000 0.888 85 G HN 0.590 nan 8.290 nan 0.000 0.644 86 L N 1.346 122.711 121.223 0.237 0.000 2.528 86 L HA 0.534 4.874 4.340 -0.000 0.000 0.267 86 L C -0.782 176.230 176.870 0.236 0.000 0.961 86 L CA -0.622 54.363 54.840 0.242 0.000 0.866 86 L CB 1.949 44.144 42.059 0.226 0.000 1.248 86 L HN 0.759 nan 8.230 nan 0.000 0.404 87 T N -0.122 114.566 114.554 0.223 0.000 2.912 87 T HA 0.601 4.951 4.350 -0.000 0.000 0.288 87 T C 0.256 175.035 174.700 0.131 0.000 1.030 87 T CA -0.514 61.691 62.100 0.175 0.000 1.020 87 T CB 1.764 70.692 68.868 0.100 0.000 1.056 87 T HN 0.607 nan 8.240 nan 0.000 0.480 88 S N 1.375 117.085 115.700 0.018 0.000 2.626 88 S HA 0.304 4.774 4.470 -0.000 0.000 0.257 88 S C 0.921 175.478 174.600 -0.072 0.000 1.288 88 S CA -0.799 57.198 58.200 -0.339 0.000 0.980 88 S CB -0.101 62.897 63.200 -0.337 0.000 0.975 88 S HN 0.688 nan 8.310 nan 0.000 0.577 89 F N 1.229 121.077 119.950 -0.169 0.000 2.095 89 F HA -0.107 4.419 4.527 -0.000 0.000 0.298 89 F C 2.539 178.347 175.800 0.013 0.000 1.104 89 F CA 2.281 60.270 58.000 -0.019 0.000 1.232 89 F CB -1.085 37.902 39.000 -0.022 0.000 0.987 89 F HN 0.664 nan 8.300 nan 0.000 0.475 90 T N 0.329 114.917 114.554 0.056 0.000 2.622 90 T HA -0.251 4.099 4.350 -0.000 0.000 0.266 90 T C 1.688 176.341 174.700 -0.078 0.000 1.047 90 T CA 2.089 64.186 62.100 -0.005 0.000 1.159 90 T CB -0.423 68.498 68.868 0.089 0.000 0.863 90 T HN 0.399 nan 8.240 nan 0.000 0.422 91 E N 0.569 120.753 120.200 -0.028 0.000 2.110 91 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 91 E C 2.124 178.693 176.600 -0.053 0.000 0.988 91 E CA 1.010 57.399 56.400 -0.018 0.000 0.804 91 E CB -0.159 29.560 29.700 0.032 0.000 0.745 91 E HN 0.351 nan 8.360 nan 0.000 0.458 92 D N 0.559 120.913 120.400 -0.076 0.000 2.092 92 D HA -0.176 4.464 4.640 -0.000 0.000 0.193 92 D C 1.814 178.036 176.300 -0.130 0.000 0.994 92 D CA 1.229 55.186 54.000 -0.073 0.000 0.828 92 D CB 0.064 40.849 40.800 -0.025 0.000 0.963 92 D HN 0.021 nan 8.370 nan 0.000 0.450 93 M N 0.111 119.546 119.600 -0.275 0.000 2.296 93 M HA -0.045 4.435 4.480 -0.000 0.000 0.265 93 M C 1.971 178.191 176.300 -0.134 0.000 1.064 93 M CA 1.025 56.172 55.300 -0.256 0.000 1.109 93 M CB -0.589 31.739 32.600 -0.453 0.000 1.396 93 M HN 0.062 nan 8.290 nan 0.000 0.430 94 K N 0.002 120.337 120.400 -0.108 0.000 2.296 94 K HA -0.018 4.302 4.320 -0.000 0.000 0.200 94 K C 2.038 178.609 176.600 -0.048 0.000 1.048 94 K CA 1.312 57.562 56.287 -0.061 0.000 0.966 94 K CB -0.060 32.415 32.500 -0.041 0.000 0.754 94 K HN 0.357 nan 8.250 nan 0.000 0.466 95 S N 0.735 116.403 115.700 -0.053 0.000 2.461 95 S HA -0.039 4.431 4.470 -0.000 0.000 0.228 95 S C 1.684 176.255 174.600 -0.048 0.000 1.005 95 S CA 0.377 58.549 58.200 -0.046 0.000 0.942 95 S CB 0.022 63.194 63.200 -0.047 0.000 0.776 95 S HN 0.193 nan 8.310 nan 0.000 0.514 96 R N 0.553 121.022 120.500 -0.053 0.000 2.317 96 R HA 0.318 4.658 4.340 -0.000 0.000 0.208 96 R C 1.367 177.646 176.300 -0.035 0.000 0.914 96 R CA 0.408 56.481 56.100 -0.045 0.000 1.060 96 R CB -0.097 30.177 30.300 -0.043 0.000 1.015 96 R HN 0.539 nan 8.270 nan 0.000 0.498 97 G N 1.189 109.968 108.800 -0.036 0.000 2.160 97 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.251 97 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.251 97 G C 0.054 174.936 174.900 -0.030 0.000 1.008 97 G CA 0.265 45.347 45.100 -0.030 0.000 0.724 97 G HN 0.199 nan 8.290 nan 0.000 0.514 98 M N 0.234 119.812 119.600 -0.036 0.000 2.578 98 M HA 0.434 4.914 4.480 -0.000 0.000 0.321 98 M C 0.137 176.418 176.300 -0.033 0.000 1.182 98 M CA -0.467 54.816 55.300 -0.030 0.000 0.965 98 M CB 1.883 34.471 32.600 -0.021 0.000 1.694 98 M HN 0.036 nan 8.290 nan 0.000 0.461 99 T N 3.711 118.256 114.554 -0.014 0.000 2.727 99 T HA 0.375 4.725 4.350 -0.000 0.000 0.298 99 T C -2.431 172.296 174.700 0.045 0.000 0.942 99 T CA -1.167 60.935 62.100 0.004 0.000 0.997 99 T CB -0.012 68.853 68.868 -0.004 0.000 0.917 99 T HN 0.341 nan 8.240 nan 0.000 0.487 100 P HA 0.620 nan 4.420 nan 0.000 0.279 100 P C -0.059 177.362 177.300 0.202 0.000 1.252 100 P CA -0.226 62.970 63.100 0.160 0.000 0.811 100 P CB 1.567 33.311 31.700 0.073 0.000 1.035 101 G N -0.303 108.660 108.800 0.271 0.000 2.600 101 G HA2 0.579 4.539 3.960 -0.000 0.000 0.293 101 G HA3 0.579 4.539 3.960 -0.000 0.000 0.293 101 G C -1.732 173.221 174.900 0.087 0.000 1.408 101 G CA -0.457 44.735 45.100 0.154 0.000 0.782 101 G HN 0.454 nan 8.290 nan 0.000 0.482 102 S N -1.156 114.562 115.700 0.030 0.000 2.556 102 S HA 0.754 5.224 4.470 -0.000 0.000 0.271 102 S C -0.838 173.747 174.600 -0.026 0.000 1.135 102 S CA -0.753 57.425 58.200 -0.037 0.000 0.858 102 S CB 2.395 65.573 63.200 -0.037 0.000 1.114 102 S HN 0.764 nan 8.310 nan 0.000 0.468 103 R N 1.740 122.203 120.500 -0.061 0.000 2.502 103 R HA 0.506 4.846 4.340 -0.000 0.000 0.300 103 R C -1.581 174.668 176.300 -0.084 0.000 0.984 103 R CA -0.747 55.321 56.100 -0.052 0.000 0.882 103 R CB 0.868 31.138 30.300 -0.050 0.000 1.180 103 R HN 0.605 nan 8.270 nan 0.000 0.444 104 L N 5.819 126.994 121.223 -0.081 0.000 2.410 104 L HA 0.202 4.542 4.340 -0.000 0.000 0.273 104 L C 0.405 177.205 176.870 -0.117 0.000 1.144 104 L CA 0.541 55.292 54.840 -0.147 0.000 0.863 104 L CB 0.715 42.651 42.059 -0.205 0.000 1.140 104 L HN 0.838 nan 8.230 nan 0.000 0.463 105 I N 2.441 122.933 120.570 -0.129 0.000 2.385 105 I HA 0.112 4.282 4.170 -0.000 0.000 0.244 105 I C 0.045 176.106 176.117 -0.092 0.000 1.089 105 I CA 0.709 61.950 61.300 -0.098 0.000 1.410 105 I CB 0.145 38.086 38.000 -0.099 0.000 1.117 105 I HN 0.727 nan 8.210 nan 0.000 0.429 106 D N -1.298 119.031 120.400 -0.119 0.000 2.977 106 D HA 0.254 4.893 4.640 -0.000 0.000 0.220 106 D C -1.474 174.763 176.300 -0.104 0.000 1.267 106 D CA -0.461 53.483 54.000 -0.094 0.000 0.884 106 D CB 1.369 42.117 40.800 -0.088 0.000 1.667 106 D HN 0.032 nan 8.370 nan 0.000 0.536 107 Y N 2.605 122.788 120.300 -0.196 0.000 2.376 107 Y HA 0.560 5.110 4.550 -0.000 0.000 0.340 107 Y C -1.271 174.600 175.900 -0.048 0.000 0.965 107 Y CA -0.416 57.573 58.100 -0.185 0.000 1.078 107 Y CB 1.517 39.824 38.460 -0.254 0.000 1.193 107 Y HN 0.353 nan 8.280 nan 0.000 0.452 108 Q N 5.284 124.565 119.800 -0.865 0.000 2.331 108 Q HA 0.372 4.711 4.340 -0.000 0.000 0.272 108 Q C -1.986 173.542 176.000 -0.785 0.000 1.062 108 Q CA -1.272 54.132 55.803 -0.664 0.000 0.806 108 Q CB 3.000 31.567 28.738 -0.284 0.000 1.312 108 Q HN 0.692 nan 8.270 nan 0.000 0.431 109 L N 3.535 124.474 121.223 -0.473 0.000 2.260 109 L HA 0.513 4.852 4.340 -0.000 0.000 0.289 109 L C -1.260 175.548 176.870 -0.104 0.000 1.057 109 L CA 0.129 54.866 54.840 -0.171 0.000 0.811 109 L CB 0.641 42.695 42.059 -0.007 0.000 1.184 109 L HN 0.589 nan 8.230 nan 0.000 0.429 110 I N 3.849 124.387 120.570 -0.053 0.000 2.509 110 I HA 0.291 4.461 4.170 -0.000 0.000 0.293 110 I C -0.438 175.677 176.117 -0.005 0.000 1.020 110 I CA -0.810 60.480 61.300 -0.017 0.000 1.088 110 I CB 1.834 39.852 38.000 0.030 0.000 1.267 110 I HN 0.517 nan 8.210 nan 0.000 0.430 111 D N 3.820 124.212 120.400 -0.013 0.000 2.362 111 D HA 0.123 4.763 4.640 -0.000 0.000 0.242 111 D C -0.146 176.163 176.300 0.014 0.000 1.132 111 D CA 0.229 54.217 54.000 -0.020 0.000 0.907 111 D CB 1.008 41.787 40.800 -0.036 0.000 1.195 111 D HN 0.308 nan 8.370 nan 0.000 0.429 112 S N 0.765 116.475 115.700 0.018 0.000 2.546 112 S HA 0.384 4.853 4.470 -0.000 0.000 0.290 112 S C 0.608 175.341 174.600 0.222 0.000 1.290 112 S CA -0.097 58.176 58.200 0.121 0.000 1.069 112 S CB 0.249 63.567 63.200 0.197 0.000 0.846 112 S HN 0.586 nan 8.310 nan 0.000 0.495 113 T N 1.215 115.857 114.554 0.147 0.000 2.943 113 T HA 0.654 5.004 4.350 -0.000 0.000 0.284 113 T C 1.290 175.920 174.700 -0.116 0.000 1.015 113 T CA -0.248 61.903 62.100 0.084 0.000 1.042 113 T CB 0.323 69.180 68.868 -0.019 0.000 1.055 113 T HN 0.572 nan 8.240 nan 0.000 0.500 114 E N 0.866 120.907 120.200 -0.266 0.000 2.031 114 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 114 E C 1.826 178.266 176.600 -0.268 0.000 0.994 114 E CA 1.759 57.883 56.400 -0.459 0.000 0.800 114 E CB -0.655 28.863 29.700 -0.303 0.000 0.752 114 E HN 0.792 nan 8.360 nan 0.000 0.447 115 E N 0.016 120.110 120.200 -0.177 0.000 2.152 115 E HA -0.001 4.349 4.350 -0.000 0.000 0.192 115 E C 2.336 178.834 176.600 -0.171 0.000 0.983 115 E CA 0.519 56.829 56.400 -0.150 0.000 0.818 115 E CB -0.166 29.462 29.700 -0.119 0.000 0.758 115 E HN 0.516 nan 8.360 nan 0.000 0.467 116 L N 0.593 121.710 121.223 -0.177 0.000 2.046 116 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 116 L C 2.438 179.220 176.870 -0.146 0.000 1.077 116 L CA 1.244 55.967 54.840 -0.195 0.000 0.747 116 L CB -0.341 41.606 42.059 -0.187 0.000 0.896 116 L HN 0.078 nan 8.230 nan 0.000 0.432 117 A N -0.543 122.203 122.820 -0.123 0.000 1.933 117 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 117 A C 2.354 179.885 177.584 -0.088 0.000 1.175 117 A CA 1.566 53.553 52.037 -0.084 0.000 0.628 117 A CB -0.600 18.339 19.000 -0.102 0.000 0.814 117 A HN 0.463 nan 8.150 nan 0.000 0.444 118 A N -0.621 122.129 122.820 -0.117 0.000 2.119 118 A HA 0.145 4.465 4.320 -0.000 0.000 0.217 118 A C 1.969 179.500 177.584 -0.088 0.000 1.153 118 A CA 1.117 53.099 52.037 -0.091 0.000 0.692 118 A CB -0.443 18.499 19.000 -0.096 0.000 0.799 118 A HN 0.503 nan 8.150 nan 0.000 0.458 119 I N -1.054 119.435 120.570 -0.134 0.000 2.339 119 I HA -0.090 4.080 4.170 -0.000 0.000 0.245 119 I C 2.077 178.122 176.117 -0.120 0.000 1.096 119 I CA 0.838 62.038 61.300 -0.166 0.000 1.408 119 I CB -0.158 37.632 38.000 -0.350 0.000 1.092 119 I HN 0.199 nan 8.210 nan 0.000 0.423 120 L N 0.197 121.354 121.223 -0.109 0.000 2.341 120 L HA 0.166 4.506 4.340 -0.000 0.000 0.214 120 L C 1.730 178.582 176.870 -0.030 0.000 1.115 120 L CA 0.816 55.609 54.840 -0.078 0.000 0.820 120 L CB -0.343 41.690 42.059 -0.043 0.000 0.944 120 L HN 0.534 nan 8.230 nan 0.000 0.452 121 G N -0.144 108.649 108.800 -0.012 0.000 2.179 121 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.260 121 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.260 121 G C 0.544 175.463 174.900 0.031 0.000 0.977 121 G CA 0.184 45.295 45.100 0.019 0.000 0.641 121 G HN 0.467 nan 8.290 nan 0.000 0.533 122 C N 0.661 119.980 119.300 0.031 0.000 2.563 122 C HA 0.817 5.277 4.460 -0.000 0.000 0.358 122 C C 1.687 176.712 174.990 0.059 0.000 1.336 122 C CA -0.239 58.810 59.018 0.052 0.000 2.454 122 C CB 0.445 28.222 27.740 0.062 0.000 2.448 122 C HN 1.414 nan 8.230 nan 0.000 0.670 123 G N -0.436 108.405 108.800 0.068 0.000 2.636 123 G HA2 0.444 4.404 3.960 -0.000 0.000 0.246 123 G HA3 0.444 4.404 3.960 -0.000 0.000 0.246 123 G C -1.004 173.970 174.900 0.124 0.000 1.216 123 G CA -0.035 45.112 45.100 0.078 0.000 0.854 123 G HN 1.174 nan 8.290 nan 0.000 0.572 124 H N 0.528 119.597 119.070 -0.002 0.000 3.108 124 H HA 0.494 5.050 4.556 -0.000 0.000 0.329 124 H C -2.142 173.181 175.328 -0.009 0.000 0.978 124 H CA -1.244 54.798 56.048 -0.009 0.000 1.413 124 H CB 1.399 31.153 29.762 -0.014 0.000 1.670 124 H HN 0.511 nan 8.280 nan 0.000 0.512 125 P HA 0.520 nan 4.420 nan 0.000 0.284 125 P C -1.197 176.034 177.300 -0.116 0.000 1.258 125 P CA -0.672 62.224 63.100 -0.340 0.000 0.824 125 P CB 1.779 33.278 31.700 -0.336 0.000 1.038 126 S N -0.644 115.016 115.700 -0.067 0.000 2.611 126 S HA 0.494 4.964 4.470 -0.000 0.000 0.268 126 S C -0.950 173.638 174.600 -0.019 0.000 1.156 126 S CA -0.889 57.296 58.200 -0.025 0.000 0.817 126 S CB 0.751 63.965 63.200 0.024 0.000 1.122 126 S HN 0.305 nan 8.310 nan 0.000 0.466 127 S N 0.799 116.482 115.700 -0.028 0.000 2.475 127 S HA 0.632 5.102 4.470 -0.000 0.000 0.281 127 S C -0.585 174.034 174.600 0.032 0.000 1.198 127 S CA -0.468 57.709 58.200 -0.038 0.000 1.063 127 S CB -0.073 63.033 63.200 -0.156 0.000 0.972 127 S HN 0.546 nan 8.310 nan 0.000 0.486 128 I N 3.198 123.793 120.570 0.041 0.000 2.433 128 I HA 0.255 4.425 4.170 -0.000 0.000 0.292 128 I C 0.118 176.292 176.117 0.095 0.000 1.001 128 I CA -0.570 60.787 61.300 0.095 0.000 1.119 128 I CB 1.109 39.206 38.000 0.162 0.000 1.289 128 I HN 0.554 nan 8.210 nan 0.000 0.438 129 H N 5.505 124.716 119.070 0.236 0.000 2.803 129 H HA 0.204 4.760 4.556 -0.000 0.000 0.330 129 H C -0.222 175.161 175.328 0.092 0.000 1.057 129 H CA 0.192 56.378 56.048 0.230 0.000 1.458 129 H CB 0.873 30.825 29.762 0.317 0.000 1.470 129 H HN 0.369 nan 8.280 nan 0.000 0.560 130 K N 4.871 125.305 120.400 0.057 0.000 2.449 130 K HA 0.337 4.657 4.320 -0.000 0.000 0.257 130 K C -0.979 175.554 176.600 -0.112 0.000 0.989 130 K CA -0.541 55.644 56.287 -0.171 0.000 0.916 130 K CB 0.310 32.674 32.500 -0.227 0.000 1.136 130 K HN 0.476 nan 8.250 nan 0.000 0.439 131 I N 3.385 123.902 120.570 -0.088 0.000 2.355 131 I HA 0.199 4.369 4.170 -0.000 0.000 0.288 131 I C -0.410 175.611 176.117 -0.159 0.000 0.999 131 I CA -0.638 60.609 61.300 -0.088 0.000 1.163 131 I CB 2.026 40.005 38.000 -0.034 0.000 1.316 131 I HN 0.381 nan 8.210 nan 0.000 0.454 132 T N 6.237 120.681 114.554 -0.182 0.000 2.788 132 T HA 0.542 4.892 4.350 -0.000 0.000 0.296 132 T C -0.109 174.480 174.700 -0.186 0.000 1.009 132 T CA -0.705 61.294 62.100 -0.168 0.000 0.949 132 T CB 0.544 69.329 68.868 -0.139 0.000 0.946 132 T HN 0.449 nan 8.240 nan 0.000 0.453 133 R N 1.391 121.778 120.500 -0.188 0.000 2.740 133 R HA 0.689 5.029 4.340 -0.000 0.000 0.282 133 R C -0.823 175.351 176.300 -0.210 0.000 0.969 133 R CA -0.921 55.063 56.100 -0.193 0.000 0.918 133 R CB 1.659 31.844 30.300 -0.192 0.000 1.175 133 R HN 0.357 nan 8.270 nan 0.000 0.464 134 V N 3.436 123.235 119.914 -0.190 0.000 2.461 134 V HA 0.285 4.405 4.120 -0.000 0.000 0.275 134 V C 0.096 176.022 176.094 -0.281 0.000 1.047 134 V CA -0.605 61.568 62.300 -0.212 0.000 0.955 134 V CB 0.806 32.543 31.823 -0.143 0.000 0.988 134 V HN 0.503 nan 8.190 nan 0.000 0.471 135 R N 4.960 125.198 120.500 -0.436 0.000 2.229 135 R HA 0.592 4.932 4.340 -0.000 0.000 0.328 135 R C -0.915 175.191 176.300 -0.323 0.000 1.009 135 R CA -0.613 55.066 56.100 -0.702 0.000 0.864 135 R CB 0.795 30.169 30.300 -1.543 0.000 1.085 135 R HN 0.493 nan 8.270 nan 0.000 0.453 136 L N 1.424 122.612 121.223 -0.059 0.000 2.325 136 L HA 0.704 5.043 4.340 -0.000 0.000 0.278 136 L C -0.006 177.044 176.870 0.301 0.000 1.023 136 L CA -0.486 54.423 54.840 0.115 0.000 0.811 136 L CB 2.005 44.100 42.059 0.061 0.000 1.249 136 L HN 0.691 nan 8.230 nan 0.000 0.431 137 A N 1.904 124.858 122.820 0.224 0.000 2.353 137 A HA 0.622 4.942 4.320 -0.000 0.000 0.299 137 A C -0.288 177.357 177.584 0.101 0.000 1.089 137 A CA -0.559 51.578 52.037 0.167 0.000 0.736 137 A CB 0.482 19.576 19.000 0.156 0.000 1.195 137 A HN 0.721 nan 8.150 nan 0.000 0.447 138 N N 2.386 121.131 118.700 0.075 0.000 2.725 138 N HA -0.174 4.566 4.740 -0.000 0.000 0.251 138 N C -0.201 175.356 175.510 0.078 0.000 1.031 138 N CA 1.712 54.795 53.050 0.056 0.000 0.720 138 N CB -0.824 37.681 38.487 0.029 0.000 0.930 138 N HN 0.807 nan 8.380 nan 0.000 0.543 139 D N -2.876 117.581 120.400 0.096 0.000 2.978 139 D HA -0.228 4.412 4.640 -0.000 0.000 0.205 139 D C 0.088 176.422 176.300 0.057 0.000 1.093 139 D CA 1.303 55.353 54.000 0.084 0.000 1.006 139 D CB -1.177 39.683 40.800 0.099 0.000 1.116 139 D HN 0.595 nan 8.370 nan 0.000 0.419 140 I N 1.247 121.854 120.570 0.062 0.000 2.359 140 I HA 0.271 4.441 4.170 -0.000 0.000 0.294 140 I C -2.191 173.956 176.117 0.050 0.000 0.987 140 I CA -2.028 59.302 61.300 0.049 0.000 1.225 140 I CB 1.528 39.559 38.000 0.051 0.000 1.366 140 I HN -0.361 nan 8.210 nan 0.000 0.466 141 P HA 0.012 nan 4.420 nan 0.000 0.265 141 P C 0.046 177.353 177.300 0.013 0.000 1.193 141 P CA -0.017 63.079 63.100 -0.008 0.000 0.765 141 P CB 0.675 32.354 31.700 -0.034 0.000 0.823 142 M N 3.426 123.025 119.600 -0.002 0.000 2.740 142 M HA 0.437 4.917 4.480 -0.000 0.000 0.253 142 M C -0.136 176.061 176.300 -0.171 0.000 1.341 142 M CA 0.750 56.072 55.300 0.036 0.000 1.176 142 M CB 0.305 33.049 32.600 0.240 0.000 1.310 142 M HN 0.332 nan 8.290 nan 0.000 0.531 143 A N -0.058 122.538 122.820 -0.373 0.000 2.606 143 A HA 0.705 5.025 4.320 -0.000 0.000 0.293 143 A C -1.539 175.778 177.584 -0.445 0.000 1.082 143 A CA -0.694 50.973 52.037 -0.617 0.000 0.685 143 A CB 0.944 19.082 19.000 -1.436 0.000 1.284 143 A HN 0.223 nan 8.150 nan 0.000 0.408 144 I N 1.313 121.670 120.570 -0.356 0.000 2.355 144 I HA 0.391 4.561 4.170 -0.000 0.000 0.288 144 I C 0.041 176.006 176.117 -0.254 0.000 0.999 144 I CA -0.052 61.092 61.300 -0.260 0.000 1.163 144 I CB 1.659 39.560 38.000 -0.166 0.000 1.316 144 I HN 0.744 nan 8.210 nan 0.000 0.454 145 E N 5.265 125.313 120.200 -0.253 0.000 2.176 145 E HA 0.407 4.757 4.350 -0.000 0.000 0.267 145 E C -1.311 175.197 176.600 -0.154 0.000 0.893 145 E CA -0.415 55.863 56.400 -0.203 0.000 0.761 145 E CB 1.757 31.314 29.700 -0.238 0.000 1.133 145 E HN 0.480 nan 8.360 nan 0.000 0.409 146 S N 2.797 118.425 115.700 -0.121 0.000 2.530 146 S HA 0.449 4.919 4.470 -0.000 0.000 0.322 146 S C -1.193 173.337 174.600 -0.117 0.000 1.085 146 S CA -0.476 57.650 58.200 -0.124 0.000 1.096 146 S CB 0.995 64.139 63.200 -0.092 0.000 0.988 146 S HN 0.419 nan 8.310 nan 0.000 0.466 147 S N 3.560 119.176 115.700 -0.141 0.000 2.500 147 S HA 0.483 4.953 4.470 -0.000 0.000 0.301 147 S C -1.333 173.180 174.600 -0.144 0.000 1.092 147 S CA -0.693 57.463 58.200 -0.074 0.000 1.030 147 S CB 0.972 64.179 63.200 0.013 0.000 1.031 147 S HN 0.804 nan 8.310 nan 0.000 0.483 148 H N 1.259 120.385 119.070 0.094 0.000 2.511 148 H HA 0.586 5.142 4.556 -0.000 0.000 0.328 148 H C -0.675 174.737 175.328 0.140 0.000 1.044 148 H CA -0.320 55.802 56.048 0.125 0.000 1.212 148 H CB 0.767 30.599 29.762 0.117 0.000 1.428 148 H HN 0.408 nan 8.280 nan 0.000 0.483 149 I N 5.189 125.938 120.570 0.298 0.000 2.468 149 I HA 0.256 4.425 4.170 -0.000 0.000 0.285 149 I C -2.511 173.766 176.117 0.268 0.000 1.039 149 I CA -2.428 59.045 61.300 0.288 0.000 1.074 149 I CB 2.310 40.507 38.000 0.330 0.000 1.228 149 I HN 0.361 nan 8.210 nan 0.000 0.436 150 P HA -0.049 nan 4.420 nan 0.000 0.262 150 P C 0.551 177.939 177.300 0.146 0.000 1.182 150 P CA 0.249 63.442 63.100 0.155 0.000 0.761 150 P CB 0.410 32.191 31.700 0.136 0.000 0.795 151 F N 4.426 124.324 119.950 -0.088 0.000 2.065 151 F HA -0.268 4.258 4.527 -0.000 0.000 0.298 151 F C 1.848 177.649 175.800 0.002 0.000 1.112 151 F CA 1.772 59.644 58.000 -0.213 0.000 1.212 151 F CB -0.108 38.743 39.000 -0.249 0.000 0.975 151 F HN 0.321 nan 8.300 nan 0.000 0.476 152 E N 0.448 120.810 120.200 0.270 0.000 2.401 152 E HA -0.136 4.214 4.350 -0.000 0.000 0.199 152 E C 2.030 178.726 176.600 0.160 0.000 1.023 152 E CA 0.838 57.385 56.400 0.246 0.000 0.859 152 E CB -0.346 29.499 29.700 0.242 0.000 0.780 152 E HN 0.523 nan 8.360 nan 0.000 0.523 153 L N -0.781 120.494 121.223 0.087 0.000 2.592 153 L HA 0.167 4.507 4.340 -0.000 0.000 0.227 153 L C 1.586 178.397 176.870 -0.097 0.000 1.127 153 L CA 0.289 55.177 54.840 0.080 0.000 0.884 153 L CB 0.162 42.291 42.059 0.116 0.000 1.065 153 L HN -0.015 nan 8.230 nan 0.000 0.457 154 A N -1.170 121.418 122.820 -0.387 0.000 2.533 154 A HA 0.536 4.856 4.320 -0.000 0.000 0.180 154 A C 1.057 177.889 177.584 -1.253 0.000 1.566 154 A CA 0.473 52.062 52.037 -0.747 0.000 1.153 154 A CB 0.217 19.076 19.000 -0.235 0.000 1.462 154 A HN 0.332 nan 8.150 nan 0.000 0.523 155 G N 0.322 108.437 108.800 -1.143 0.000 2.697 155 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.240 155 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.240 155 G C -0.459 173.922 174.900 -0.864 0.000 1.346 155 G CA -0.050 44.456 45.100 -0.989 0.000 0.887 155 G HN 0.637 nan 8.290 nan 0.000 0.569 156 E N -0.142 119.899 120.200 -0.266 0.000 2.417 156 E HA 0.363 4.713 4.350 -0.000 0.000 0.261 156 E C 0.482 176.925 176.600 -0.262 0.000 1.000 156 E CA 0.144 56.551 56.400 0.012 0.000 0.919 156 E CB 0.450 30.254 29.700 0.174 0.000 0.955 156 E HN 0.453 nan 8.360 nan 0.000 0.455 157 L N 3.294 124.309 121.223 -0.346 0.000 2.334 157 L HA 0.446 4.786 4.340 -0.000 0.000 0.270 157 L C 0.215 176.752 176.870 -0.555 0.000 1.018 157 L CA -0.852 53.582 54.840 -0.676 0.000 0.811 157 L CB 1.076 42.558 42.059 -0.961 0.000 1.271 157 L HN 0.643 nan 8.230 nan 0.000 0.443 158 N N -0.886 117.477 118.700 -0.562 0.000 3.387 158 N HA 0.150 4.890 4.740 -0.000 0.000 0.322 158 N C 0.145 175.159 175.510 -0.827 0.000 1.588 158 N CA -0.749 51.958 53.050 -0.572 0.000 0.778 158 N CB 0.454 38.789 38.487 -0.252 0.000 1.883 158 N HN 0.378 nan 8.380 nan 0.000 0.628 159 E N -0.395 119.594 120.200 -0.351 0.000 2.268 159 E HA -0.067 4.283 4.350 -0.000 0.000 0.195 159 E C 1.253 177.728 176.600 -0.208 0.000 0.995 159 E CA 1.519 57.834 56.400 -0.141 0.000 0.836 159 E CB -0.308 29.387 29.700 -0.007 0.000 0.763 159 E HN 0.597 nan 8.360 nan 0.000 0.491 160 S N -1.328 114.168 115.700 -0.340 0.000 2.402 160 S HA -0.178 4.292 4.470 -0.000 0.000 0.229 160 S C 1.637 175.985 174.600 -0.420 0.000 1.021 160 S CA 1.260 59.242 58.200 -0.364 0.000 0.974 160 S CB -0.543 62.398 63.200 -0.431 0.000 0.800 160 S HN 0.451 nan 8.310 nan 0.000 0.484 161 H N 0.401 119.223 119.070 -0.414 0.000 2.343 161 H HA 0.209 4.765 4.556 -0.000 0.000 0.303 161 H C 1.601 176.791 175.328 -0.230 0.000 1.068 161 H CA 1.525 57.317 56.048 -0.426 0.000 1.359 161 H CB -0.355 28.970 29.762 -0.728 0.000 1.402 161 H HN 0.364 nan 8.280 nan 0.000 0.515 162 F N 1.121 121.043 119.950 -0.047 0.000 2.269 162 F HA -0.130 4.397 4.527 -0.000 0.000 0.301 162 F C 2.002 177.772 175.800 -0.049 0.000 1.082 162 F CA 1.122 59.083 58.000 -0.066 0.000 1.360 162 F CB -0.547 38.396 39.000 -0.094 0.000 1.041 162 F HN 0.231 nan 8.300 nan 0.000 0.512 163 Q N -0.441 119.423 119.800 0.107 0.000 2.425 163 Q HA 0.061 4.401 4.340 -0.000 0.000 0.204 163 Q C 0.936 176.966 176.000 0.051 0.000 0.933 163 Q CA 0.488 56.327 55.803 0.060 0.000 0.939 163 Q CB 0.253 29.007 28.738 0.027 0.000 1.044 163 Q HN 0.444 nan 8.270 nan 0.000 0.513 164 S N -1.438 114.292 115.700 0.051 0.000 3.379 164 S HA 0.350 4.820 4.470 -0.000 0.000 0.273 164 S C -0.087 174.576 174.600 0.104 0.000 1.027 164 S CA -0.845 57.396 58.200 0.067 0.000 1.098 164 S CB 1.049 64.271 63.200 0.037 0.000 1.317 164 S HN -0.057 nan 8.310 nan 0.000 0.715 165 S N -0.101 115.670 115.700 0.119 0.000 2.430 165 S HA 0.393 4.863 4.470 -0.000 0.000 0.289 165 S C 0.763 175.483 174.600 0.201 0.000 1.143 165 S CA -0.708 57.586 58.200 0.157 0.000 1.067 165 S CB -0.507 62.786 63.200 0.155 0.000 0.964 165 S HN 0.492 nan 8.310 nan 0.000 0.485 166 I N 5.744 126.452 120.570 0.229 0.000 2.179 166 I HA -0.122 4.048 4.170 -0.000 0.000 0.242 166 I C 1.725 178.060 176.117 0.363 0.000 1.088 166 I CA 1.629 63.101 61.300 0.287 0.000 1.357 166 I CB -0.619 37.559 38.000 0.296 0.000 1.051 166 I HN 0.833 nan 8.210 nan 0.000 0.409 167 Y N -0.193 120.209 120.300 0.170 0.000 2.193 167 Y HA -0.352 4.198 4.550 -0.000 0.000 0.285 167 Y C 2.506 178.431 175.900 0.042 0.000 1.166 167 Y CA 1.147 59.325 58.100 0.130 0.000 1.181 167 Y CB -0.171 38.397 38.460 0.181 0.000 0.976 167 Y HN 0.245 nan 8.280 nan 0.000 0.520 168 D N -0.909 119.638 120.400 0.244 0.000 2.149 168 D HA -0.179 4.460 4.640 -0.000 0.000 0.201 168 D C 1.803 178.174 176.300 0.117 0.000 0.972 168 D CA 1.213 55.303 54.000 0.151 0.000 0.835 168 D CB -0.109 40.781 40.800 0.150 0.000 0.966 168 D HN 0.424 nan 8.370 nan 0.000 0.476 169 H N 0.038 119.143 119.070 0.059 0.000 2.389 169 H HA -0.028 4.528 4.556 -0.000 0.000 0.299 169 H C 1.982 177.295 175.328 -0.025 0.000 1.081 169 H CA 1.158 57.222 56.048 0.027 0.000 1.345 169 H CB -0.185 29.578 29.762 0.002 0.000 1.393 169 H HN 0.038 nan 8.280 nan 0.000 0.520 170 I N 0.757 121.170 120.570 -0.262 0.000 2.252 170 I HA -0.169 4.001 4.170 -0.000 0.000 0.245 170 I C 2.351 178.260 176.117 -0.347 0.000 1.102 170 I CA 1.303 62.347 61.300 -0.427 0.000 1.385 170 I CB -0.368 37.225 38.000 -0.679 0.000 1.064 170 I HN 0.366 nan 8.210 nan 0.000 0.414 171 E N 0.012 120.059 120.200 -0.255 0.000 2.077 171 E HA -0.260 4.090 4.350 -0.000 0.000 0.193 171 E C 2.575 179.107 176.600 -0.114 0.000 0.989 171 E CA 1.577 57.878 56.400 -0.165 0.000 0.800 171 E CB -0.146 29.499 29.700 -0.091 0.000 0.746 171 E HN 0.498 nan 8.360 nan 0.000 0.452 172 R N 0.136 120.584 120.500 -0.086 0.000 2.148 172 R HA -0.109 4.231 4.340 -0.000 0.000 0.223 172 R C 1.738 177.996 176.300 -0.071 0.000 1.088 172 R CA 1.452 57.524 56.100 -0.046 0.000 0.985 172 R CB -1.348 28.967 30.300 0.026 0.000 0.880 172 R HN 0.341 nan 8.270 nan 0.000 0.451 173 Y N 0.778 120.891 120.300 -0.311 0.000 2.420 173 Y HA 0.091 4.641 4.550 -0.000 0.000 0.292 173 Y C 1.540 177.318 175.900 -0.203 0.000 1.119 173 Y CA 1.293 59.206 58.100 -0.312 0.000 1.229 173 Y CB 0.632 38.737 38.460 -0.592 0.000 1.026 173 Y HN 0.304 nan 8.280 nan 0.000 0.554 174 N N -1.111 117.508 118.700 -0.135 0.000 2.171 174 N HA 0.020 4.760 4.740 -0.000 0.000 0.212 174 N C -0.014 175.428 175.510 -0.113 0.000 1.184 174 N CA 0.764 53.738 53.050 -0.126 0.000 0.888 174 N CB 0.728 39.161 38.487 -0.089 0.000 1.038 174 N HN -0.042 nan 8.380 nan 0.000 0.517 175 S N 1.183 116.818 115.700 -0.109 0.000 3.559 175 S HA -0.196 4.274 4.470 -0.000 0.000 0.369 175 S C -0.161 174.402 174.600 -0.061 0.000 0.987 175 S CA 0.516 58.669 58.200 -0.079 0.000 1.187 175 S CB -1.334 61.821 63.200 -0.075 0.000 0.914 175 S HN 0.564 nan 8.310 nan 0.000 0.480 176 I N 0.606 121.135 120.570 -0.069 0.000 2.680 176 I HA 0.466 4.636 4.170 -0.000 0.000 0.291 176 I C -2.621 173.457 176.117 -0.065 0.000 1.244 176 I CA -2.103 59.166 61.300 -0.052 0.000 1.042 176 I CB 2.166 40.141 38.000 -0.041 0.000 1.277 176 I HN -0.161 nan 8.210 nan 0.000 0.423 177 P HA 0.339 nan 4.420 nan 0.000 0.276 177 P C -0.646 176.641 177.300 -0.022 0.000 1.244 177 P CA -0.214 62.868 63.100 -0.030 0.000 0.801 177 P CB 1.002 32.703 31.700 0.002 0.000 1.006 178 I N 0.960 121.514 120.570 -0.026 0.000 2.648 178 I HA -0.039 4.131 4.170 -0.000 0.000 0.284 178 I C 1.906 178.079 176.117 0.094 0.000 1.153 178 I CA 0.830 62.158 61.300 0.047 0.000 1.426 178 I CB 0.288 38.305 38.000 0.029 0.000 1.381 178 I HN 0.395 nan 8.210 nan 0.000 0.571 179 S N 4.406 120.187 115.700 0.134 0.000 2.517 179 S HA 0.418 4.888 4.470 -0.000 0.000 0.228 179 S C 0.873 175.548 174.600 0.125 0.000 1.060 179 S CA 0.749 59.016 58.200 0.112 0.000 0.937 179 S CB 0.185 63.444 63.200 0.098 0.000 0.840 179 S HN 0.736 nan 8.310 nan 0.000 0.546 180 R N -0.067 120.533 120.500 0.168 0.000 2.795 180 R HA 0.910 5.250 4.340 -0.000 0.000 0.268 180 R C -1.139 175.305 176.300 0.241 0.000 1.041 180 R CA -0.381 55.809 56.100 0.150 0.000 0.927 180 R CB 0.561 30.889 30.300 0.046 0.000 1.235 180 R HN 0.965 nan 8.270 nan 0.000 0.463 181 A N 0.632 123.574 122.820 0.204 0.000 2.574 181 A HA 0.700 5.020 4.320 -0.000 0.000 0.297 181 A C -1.229 176.459 177.584 0.174 0.000 1.062 181 A CA -0.563 51.620 52.037 0.244 0.000 0.686 181 A CB 1.686 20.801 19.000 0.191 0.000 1.285 181 A HN 0.822 nan 8.150 nan 0.000 0.403 182 K N 1.442 121.969 120.400 0.212 0.000 2.213 182 K HA 0.548 4.867 4.320 -0.000 0.000 0.270 182 K C -0.632 176.020 176.600 0.086 0.000 1.002 182 K CA -0.197 56.167 56.287 0.128 0.000 0.868 182 K CB 1.061 33.651 32.500 0.150 0.000 1.093 182 K HN 0.763 nan 8.250 nan 0.000 0.454 183 Q N 3.274 123.094 119.800 0.033 0.000 2.337 183 Q HA 0.242 4.582 4.340 -0.000 0.000 0.270 183 Q C -1.482 174.479 176.000 -0.065 0.000 1.043 183 Q CA -0.657 55.136 55.803 -0.016 0.000 0.794 183 Q CB 1.820 30.540 28.738 -0.030 0.000 1.281 183 Q HN 0.608 nan 8.270 nan 0.000 0.446 184 E N 3.303 123.462 120.200 -0.069 0.000 2.199 184 E HA 0.461 4.811 4.350 -0.000 0.000 0.269 184 E C -1.357 175.170 176.600 -0.122 0.000 0.899 184 E CA -0.762 55.589 56.400 -0.081 0.000 0.772 184 E CB 1.771 31.453 29.700 -0.030 0.000 1.155 184 E HN 0.409 nan 8.360 nan 0.000 0.408 185 L N 2.649 123.782 121.223 -0.149 0.000 2.385 185 L HA 0.387 4.727 4.340 -0.000 0.000 0.273 185 L C -0.494 176.324 176.870 -0.086 0.000 0.990 185 L CA -0.358 54.389 54.840 -0.155 0.000 0.821 185 L CB 1.746 43.638 42.059 -0.279 0.000 1.279 185 L HN 0.567 nan 8.230 nan 0.000 0.412 186 E N 3.614 123.784 120.200 -0.049 0.000 2.366 186 E HA 0.630 4.980 4.350 -0.000 0.000 0.278 186 E C -3.038 173.561 176.600 -0.002 0.000 0.923 186 E CA -2.019 54.367 56.400 -0.023 0.000 0.761 186 E CB 2.922 32.613 29.700 -0.015 0.000 1.231 186 E HN 0.182 nan 8.360 nan 0.000 0.443 187 P HA 0.238 nan 4.420 nan 0.000 0.281 187 P C -0.805 176.507 177.300 0.020 0.000 1.249 187 P CA -0.313 62.799 63.100 0.021 0.000 0.810 187 P CB 1.766 33.478 31.700 0.021 0.000 1.008 188 S N 0.074 115.791 115.700 0.027 0.000 2.727 188 S HA 0.748 5.218 4.470 -0.000 0.000 0.278 188 S C -1.798 172.817 174.600 0.025 0.000 1.186 188 S CA -0.567 57.646 58.200 0.022 0.000 0.836 188 S CB 0.836 64.048 63.200 0.020 0.000 1.186 188 S HN 0.596 nan 8.310 nan 0.000 0.499 189 A N 0.921 123.753 122.820 0.019 0.000 2.343 189 A HA 0.847 5.166 4.320 -0.000 0.000 0.316 189 A C 0.016 177.609 177.584 0.014 0.000 1.104 189 A CA -0.134 51.914 52.037 0.018 0.000 0.768 189 A CB 0.951 19.960 19.000 0.014 0.000 1.213 189 A HN 1.465 nan 8.150 nan 0.000 0.456 190 A N 2.198 125.027 122.820 0.015 0.000 2.540 190 A HA 0.487 4.807 4.320 -0.000 0.000 0.239 190 A C 1.055 178.641 177.584 0.003 0.000 1.061 190 A CA 0.763 52.805 52.037 0.008 0.000 0.758 190 A CB -0.531 18.474 19.000 0.008 0.000 0.991 190 A HN 1.675 nan 8.150 nan 0.000 0.502 191 T N 0.360 114.913 114.554 -0.002 0.000 2.788 191 T HA 0.306 4.656 4.350 -0.000 0.000 0.287 191 T C 1.394 176.090 174.700 -0.006 0.000 1.007 191 T CA 0.268 62.366 62.100 -0.004 0.000 1.005 191 T CB 0.394 69.258 68.868 -0.006 0.000 1.012 191 T HN 0.574 nan 8.240 nan 0.000 0.530 192 T N 1.471 116.021 114.554 -0.006 0.000 2.624 192 T HA -0.158 4.192 4.350 -0.000 0.000 0.268 192 T C 1.910 176.603 174.700 -0.011 0.000 1.041 192 T CA 1.918 64.014 62.100 -0.007 0.000 1.159 192 T CB -0.395 68.469 68.868 -0.007 0.000 0.863 192 T HN 0.861 nan 8.240 nan 0.000 0.434 193 E N 1.533 121.725 120.200 -0.014 0.000 2.208 193 E HA -0.090 4.260 4.350 -0.000 0.000 0.193 193 E C 1.892 178.477 176.600 -0.026 0.000 0.988 193 E CA 0.828 57.216 56.400 -0.020 0.000 0.828 193 E CB -0.371 29.316 29.700 -0.021 0.000 0.763 193 E HN 0.601 nan 8.360 nan 0.000 0.478 194 E N 1.356 121.541 120.200 -0.024 0.000 2.072 194 E HA -0.060 4.290 4.350 -0.000 0.000 0.191 194 E C 2.146 178.730 176.600 -0.026 0.000 0.985 194 E CA 1.125 57.506 56.400 -0.031 0.000 0.801 194 E CB -0.122 29.562 29.700 -0.026 0.000 0.750 194 E HN 0.338 nan 8.360 nan 0.000 0.452 195 A N 1.540 124.350 122.820 -0.016 0.000 1.877 195 A HA -0.250 4.069 4.320 -0.000 0.000 0.216 195 A C 1.805 179.381 177.584 -0.013 0.000 1.186 195 A CA 1.808 53.839 52.037 -0.010 0.000 0.620 195 A CB -0.833 18.165 19.000 -0.004 0.000 0.822 195 A HN 0.213 nan 8.150 nan 0.000 0.443 196 N N -0.272 118.419 118.700 -0.015 0.000 2.036 196 N HA -0.175 4.565 4.740 -0.000 0.000 0.195 196 N C 1.638 177.135 175.510 -0.022 0.000 1.037 196 N CA 1.753 54.793 53.050 -0.017 0.000 0.855 196 N CB -0.361 38.116 38.487 -0.017 0.000 1.033 196 N HN 0.521 nan 8.380 nan 0.000 0.423 197 I N 0.725 121.276 120.570 -0.031 0.000 2.353 197 I HA -0.191 3.979 4.170 -0.000 0.000 0.248 197 I C 1.783 177.875 176.117 -0.042 0.000 1.119 197 I CA 0.869 62.144 61.300 -0.041 0.000 1.417 197 I CB -0.072 37.895 38.000 -0.054 0.000 1.078 197 I HN 0.156 nan 8.210 nan 0.000 0.421 198 L N 0.265 121.465 121.223 -0.037 0.000 2.418 198 L HA 0.111 4.451 4.340 -0.000 0.000 0.218 198 L C 1.488 178.350 176.870 -0.014 0.000 1.125 198 L CA 0.684 55.504 54.840 -0.033 0.000 0.835 198 L CB -0.427 41.614 42.059 -0.031 0.000 0.953 198 L HN 0.497 nan 8.230 nan 0.000 0.454 199 G N 1.357 110.151 108.800 -0.010 0.000 2.149 199 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.235 199 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.235 199 G C 0.136 175.039 174.900 0.005 0.000 1.018 199 G CA 0.504 45.602 45.100 -0.002 0.000 0.728 199 G HN 0.448 nan 8.290 nan 0.000 0.508 200 I N -4.569 116.004 120.570 0.005 0.000 3.264 200 I HA 0.792 4.962 4.170 -0.000 0.000 0.309 200 I C -0.010 176.112 176.117 0.008 0.000 1.099 200 I CA -1.588 59.719 61.300 0.011 0.000 0.989 200 I CB 1.321 39.332 38.000 0.018 0.000 1.250 200 I HN -0.109 nan 8.210 nan 0.000 0.478 201 Q N 1.988 121.795 119.800 0.011 0.000 2.299 201 Q HA 0.217 4.557 4.340 -0.000 0.000 0.246 201 Q C -0.625 175.380 176.000 0.008 0.000 0.935 201 Q CA -0.369 55.439 55.803 0.008 0.000 0.887 201 Q CB 1.347 30.091 28.738 0.010 0.000 1.223 201 Q HN 0.527 nan 8.270 nan 0.000 0.439 202 K N 0.057 120.460 120.400 0.005 0.000 2.511 202 K HA 0.010 4.330 4.320 -0.000 0.000 0.280 202 K C 0.754 177.358 176.600 0.007 0.000 1.008 202 K CA 1.228 57.517 56.287 0.004 0.000 1.050 202 K CB -0.088 32.413 32.500 0.002 0.000 0.889 202 K HN 0.839 nan 8.250 nan 0.000 0.484 203 G N 1.898 110.703 108.800 0.008 0.000 2.184 203 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.264 203 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.264 203 G C 0.192 175.101 174.900 0.015 0.000 0.975 203 G CA 0.224 45.330 45.100 0.011 0.000 0.642 203 G HN 0.964 nan 8.290 nan 0.000 0.536 204 A N 0.851 123.681 122.820 0.017 0.000 2.483 204 A HA 0.583 4.902 4.320 -0.000 0.000 0.238 204 A C -1.300 176.302 177.584 0.030 0.000 1.070 204 A CA -0.315 51.736 52.037 0.024 0.000 0.770 204 A CB 0.064 19.079 19.000 0.025 0.000 1.008 204 A HN 0.212 nan 8.150 nan 0.000 0.497 205 P HA 0.224 nan 4.420 nan 0.000 0.264 205 P C -0.535 176.801 177.300 0.060 0.000 1.183 205 P CA 0.370 63.497 63.100 0.045 0.000 0.763 205 P CB 0.440 32.169 31.700 0.048 0.000 0.807 206 V N 1.356 121.307 119.914 0.062 0.000 3.049 206 V HA 0.503 4.623 4.120 -0.000 0.000 0.309 206 V C -0.928 175.219 176.094 0.090 0.000 1.148 206 V CA -1.082 61.267 62.300 0.082 0.000 0.990 206 V CB 2.258 34.117 31.823 0.060 0.000 1.039 206 V HN 0.252 nan 8.190 nan 0.000 0.430 207 L N 3.392 124.693 121.223 0.130 0.000 2.264 207 L HA 0.475 4.815 4.340 -0.000 0.000 0.289 207 L C -1.061 175.868 176.870 0.098 0.000 1.044 207 L CA -0.755 54.151 54.840 0.110 0.000 0.807 207 L CB 1.522 43.665 42.059 0.139 0.000 1.192 207 L HN 0.560 nan 8.230 nan 0.000 0.425 208 L N 6.300 127.552 121.223 0.049 0.000 2.278 208 L HA 0.402 4.741 4.340 -0.000 0.000 0.287 208 L C -0.000 176.875 176.870 0.008 0.000 1.072 208 L CA 0.286 55.147 54.840 0.035 0.000 0.819 208 L CB 0.820 42.889 42.059 0.017 0.000 1.176 208 L HN 0.363 nan 8.230 nan 0.000 0.435 209 I N 3.903 124.488 120.570 0.026 0.000 2.406 209 I HA 0.367 4.537 4.170 -0.000 0.000 0.290 209 I C 0.062 176.165 176.117 -0.023 0.000 0.999 209 I CA -0.654 60.632 61.300 -0.023 0.000 1.124 209 I CB 1.639 39.611 38.000 -0.047 0.000 1.289 209 I HN 0.474 nan 8.210 nan 0.000 0.441 210 K N 7.221 127.593 120.400 -0.047 0.000 2.425 210 K HA 0.487 4.807 4.320 -0.000 0.000 0.259 210 K C -0.919 175.642 176.600 -0.064 0.000 0.978 210 K CA -0.674 55.571 56.287 -0.070 0.000 0.883 210 K CB 1.344 33.834 32.500 -0.016 0.000 1.110 210 K HN 0.575 nan 8.250 nan 0.000 0.436 211 R N 2.412 122.844 120.500 -0.114 0.000 2.599 211 R HA 0.365 4.705 4.340 -0.000 0.000 0.295 211 R C -1.269 175.000 176.300 -0.052 0.000 0.963 211 R CA -0.420 55.658 56.100 -0.038 0.000 0.883 211 R CB 1.898 32.211 30.300 0.021 0.000 1.171 211 R HN 0.501 nan 8.270 nan 0.000 0.450 212 T N 2.885 117.465 114.554 0.043 0.000 2.815 212 T HA 0.301 4.650 4.350 -0.000 0.000 0.289 212 T C -0.705 173.922 174.700 -0.122 0.000 1.000 212 T CA -0.530 61.561 62.100 -0.016 0.000 0.958 212 T CB 1.637 70.559 68.868 0.090 0.000 0.944 212 T HN 0.472 nan 8.240 nan 0.000 0.442 213 T N 3.367 117.674 114.554 -0.411 0.000 2.824 213 T HA 0.593 4.943 4.350 -0.000 0.000 0.280 213 T C -0.942 173.381 174.700 -0.628 0.000 0.995 213 T CA -0.556 61.289 62.100 -0.425 0.000 1.009 213 T CB 0.705 69.243 68.868 -0.551 0.000 0.955 213 T HN 0.440 nan 8.240 nan 0.000 0.452 214 Y N 0.916 121.186 120.300 -0.051 0.000 2.446 214 Y HA 0.562 5.112 4.550 -0.000 0.000 0.345 214 Y C 0.203 176.246 175.900 0.238 0.000 0.984 214 Y CA -1.316 56.846 58.100 0.103 0.000 1.058 214 Y CB 1.212 39.708 38.460 0.059 0.000 1.220 214 Y HN 0.427 nan 8.280 nan 0.000 0.455 215 L N 1.519 122.976 121.223 0.390 0.000 2.468 215 L HA 0.187 4.527 4.340 -0.000 0.000 0.254 215 L C 1.695 178.665 176.870 0.166 0.000 1.171 215 L CA -0.168 54.802 54.840 0.216 0.000 0.809 215 L CB 0.581 42.714 42.059 0.123 0.000 1.155 215 L HN 0.739 nan 8.230 nan 0.000 0.473 216 Q N 0.434 120.291 119.800 0.094 0.000 2.297 216 Q HA -0.232 4.108 4.340 -0.000 0.000 0.208 216 Q C 1.592 177.631 176.000 0.065 0.000 0.981 216 Q CA 1.249 57.093 55.803 0.068 0.000 0.876 216 Q CB 0.068 28.830 28.738 0.040 0.000 0.921 216 Q HN 0.590 nan 8.270 nan 0.000 0.446 217 N N -0.541 118.203 118.700 0.073 0.000 2.091 217 N HA -0.171 4.569 4.740 -0.000 0.000 0.193 217 N C 1.183 176.746 175.510 0.089 0.000 1.021 217 N CA 2.043 55.136 53.050 0.072 0.000 0.862 217 N CB -0.225 38.310 38.487 0.079 0.000 1.018 217 N HN 0.506 nan 8.380 nan 0.000 0.429 218 G N -2.232 106.647 108.800 0.133 0.000 2.259 218 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.217 218 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.217 218 G C 0.241 175.299 174.900 0.264 0.000 1.001 218 G CA 0.584 45.774 45.100 0.150 0.000 0.627 218 G HN 0.691 nan 8.290 nan 0.000 0.501 219 T N -0.102 114.579 114.554 0.213 0.000 2.884 219 T HA 0.696 5.046 4.350 -0.000 0.000 0.298 219 T C 0.446 175.256 174.700 0.182 0.000 0.998 219 T CA 0.669 62.883 62.100 0.190 0.000 1.124 219 T CB 1.899 70.844 68.868 0.129 0.000 0.931 219 T HN 1.731 nan 8.240 nan 0.000 0.531 220 A N 3.232 126.053 122.820 0.000 0.000 2.328 220 A HA 0.599 4.919 4.320 -0.000 0.000 0.284 220 A C 0.414 177.932 177.584 -0.110 0.000 1.160 220 A CA -1.033 50.784 52.037 -0.367 0.000 0.818 220 A CB -0.322 18.277 19.000 -0.668 0.000 1.087 220 A HN 1.086 nan 8.150 nan 0.000 0.504 221 F N 0.193 120.048 119.950 -0.158 0.000 2.706 221 F HA 0.509 5.036 4.527 -0.000 0.000 0.308 221 F C 0.278 176.070 175.800 -0.013 0.000 1.095 221 F CA -0.167 57.798 58.000 -0.059 0.000 1.244 221 F CB 0.476 39.443 39.000 -0.056 0.000 1.063 221 F HN 0.530 nan 8.300 nan 0.000 0.582 222 E N 0.435 120.285 120.200 -0.584 0.000 2.335 222 E HA 0.202 4.552 4.350 -0.000 0.000 0.280 222 E C -1.973 174.519 176.600 -0.180 0.000 0.918 222 E CA -0.712 55.500 56.400 -0.313 0.000 0.765 222 E CB 1.520 30.974 29.700 -0.410 0.000 1.218 222 E HN 0.311 nan 8.360 nan 0.000 0.425 223 H N 1.936 120.961 119.070 -0.075 0.000 2.646 223 H HA 0.689 5.245 4.556 -0.000 0.000 0.328 223 H C -1.628 173.734 175.328 0.057 0.000 0.998 223 H CA -0.171 55.862 56.048 -0.027 0.000 1.225 223 H CB 1.465 31.220 29.762 -0.011 0.000 1.457 223 H HN 0.496 nan 8.280 nan 0.000 0.505 224 A N 4.987 127.550 122.820 -0.429 0.000 2.355 224 A HA 0.584 4.904 4.320 -0.000 0.000 0.317 224 A C -0.938 176.458 177.584 -0.312 0.000 1.094 224 A CA -0.924 50.965 52.037 -0.246 0.000 0.764 224 A CB 0.973 19.920 19.000 -0.088 0.000 1.230 224 A HN 0.729 nan 8.150 nan 0.000 0.448 225 K N 1.446 121.745 120.400 -0.168 0.000 2.358 225 K HA 0.642 4.962 4.320 -0.000 0.000 0.260 225 K C -0.977 175.591 176.600 -0.054 0.000 0.956 225 K CA -0.209 56.022 56.287 -0.094 0.000 0.834 225 K CB 1.996 34.474 32.500 -0.037 0.000 1.102 225 K HN 0.615 nan 8.250 nan 0.000 0.431 226 S N 1.192 116.884 115.700 -0.013 0.000 2.548 226 S HA 0.470 4.940 4.470 -0.000 0.000 0.286 226 S C -1.000 173.622 174.600 0.037 0.000 1.098 226 S CA -0.765 57.432 58.200 -0.006 0.000 0.930 226 S CB 2.019 65.270 63.200 0.084 0.000 1.070 226 S HN 0.232 nan 8.310 nan 0.000 0.480 227 V N 3.226 123.115 119.914 -0.041 0.000 2.378 227 V HA 0.419 4.539 4.120 -0.000 0.000 0.288 227 V C -1.406 174.648 176.094 -0.067 0.000 1.016 227 V CA -0.482 61.818 62.300 -0.001 0.000 0.840 227 V CB 0.545 32.350 31.823 -0.030 0.000 0.994 227 V HN 0.845 nan 8.190 nan 0.000 0.431 228 Y N 3.332 123.588 120.300 -0.073 0.000 2.361 228 Y HA 0.510 5.060 4.550 -0.000 0.000 0.332 228 Y C 1.017 176.923 175.900 0.010 0.000 1.101 228 Y CA -0.739 57.311 58.100 -0.084 0.000 1.137 228 Y CB 1.403 39.729 38.460 -0.223 0.000 1.207 228 Y HN 0.461 nan 8.280 nan 0.000 0.463 229 R N 1.261 121.856 120.500 0.159 0.000 2.458 229 R HA 0.005 4.345 4.340 -0.000 0.000 0.303 229 R C 1.168 177.597 176.300 0.214 0.000 1.013 229 R CA 0.502 56.692 56.100 0.150 0.000 1.026 229 R CB 0.365 30.737 30.300 0.120 0.000 0.948 229 R HN 1.075 nan 8.270 nan 0.000 0.417 230 G N 2.634 111.529 108.800 0.159 0.000 2.422 230 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.218 230 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.218 230 G C 0.906 175.882 174.900 0.127 0.000 1.140 230 G CA 0.694 45.884 45.100 0.150 0.000 0.775 230 G HN 0.740 nan 8.290 nan 0.000 0.545 231 D N 0.297 120.761 120.400 0.107 0.000 2.224 231 D HA -0.039 4.601 4.640 -0.000 0.000 0.205 231 D C 2.208 178.566 176.300 0.098 0.000 0.965 231 D CA 0.548 54.599 54.000 0.084 0.000 0.852 231 D CB -0.324 40.514 40.800 0.064 0.000 0.947 231 D HN 0.342 nan 8.370 nan 0.000 0.494 232 R N -1.945 118.641 120.500 0.143 0.000 2.279 232 R HA 0.159 4.499 4.340 -0.000 0.000 0.195 232 R C -0.269 176.166 176.300 0.224 0.000 0.905 232 R CA -0.148 56.049 56.100 0.161 0.000 1.044 232 R CB 0.571 30.973 30.300 0.170 0.000 1.056 232 R HN 0.176 nan 8.270 nan 0.000 0.535 233 Y N 1.348 121.722 120.300 0.122 0.000 2.376 233 Y HA 0.247 4.797 4.550 -0.000 0.000 0.340 233 Y C -0.647 175.309 175.900 0.093 0.000 0.965 233 Y CA -0.752 57.429 58.100 0.135 0.000 1.078 233 Y CB 1.685 40.293 38.460 0.246 0.000 1.193 233 Y HN -0.127 nan 8.280 nan 0.000 0.452 234 T N 3.375 117.626 114.554 -0.504 0.000 2.861 234 T HA 0.400 4.750 4.350 -0.000 0.000 0.287 234 T C -1.147 173.170 174.700 -0.638 0.000 1.003 234 T CA -0.651 61.235 62.100 -0.355 0.000 0.977 234 T CB 1.055 69.825 68.868 -0.164 0.000 0.996 234 T HN 0.526 nan 8.240 nan 0.000 0.448 235 F N 3.866 123.597 119.950 -0.365 0.000 2.445 235 F HA 0.612 5.139 4.527 -0.000 0.000 0.359 235 F C -0.966 174.773 175.800 -0.101 0.000 1.101 235 F CA -0.590 57.297 58.000 -0.187 0.000 1.177 235 F CB 0.626 39.648 39.000 0.036 0.000 1.110 235 F HN 0.491 nan 8.300 nan 0.000 0.522 236 V N 6.866 126.370 119.914 -0.682 0.000 2.483 236 V HA 0.433 4.553 4.120 -0.000 0.000 0.297 236 V C -0.675 175.137 176.094 -0.469 0.000 1.027 236 V CA -0.660 61.379 62.300 -0.434 0.000 0.855 236 V CB 1.379 33.055 31.823 -0.245 0.000 0.995 236 V HN 0.816 nan 8.190 nan 0.000 0.424 237 H N 2.798 121.656 119.070 -0.353 0.000 3.064 237 H HA 0.435 4.991 4.556 -0.000 0.000 0.352 237 H C -1.830 173.520 175.328 0.037 0.000 1.260 237 H CA -0.405 55.568 56.048 -0.126 0.000 1.160 237 H CB 2.081 31.744 29.762 -0.164 0.000 1.879 237 H HN 0.581 nan 8.280 nan 0.000 0.544 238 Y N 1.578 121.803 120.300 -0.126 0.000 2.376 238 Y HA 0.390 4.940 4.550 -0.000 0.000 0.325 238 Y C 0.329 176.314 175.900 0.141 0.000 1.199 238 Y CA -0.533 57.561 58.100 -0.010 0.000 1.206 238 Y CB 1.445 39.845 38.460 -0.100 0.000 1.229 238 Y HN 0.325 nan 8.280 nan 0.000 0.480 239 M N 2.813 122.540 119.600 0.213 0.000 2.393 239 M HA 0.304 4.784 4.480 -0.000 0.000 0.299 239 M C -1.782 174.596 176.300 0.130 0.000 1.103 239 M CA -0.674 54.727 55.300 0.168 0.000 0.910 239 M CB 1.861 34.531 32.600 0.117 0.000 1.659 239 M HN 0.528 nan 8.290 nan 0.000 0.445 240 D N 2.800 123.268 120.400 0.112 0.000 2.256 240 D HA 0.361 5.001 4.640 -0.000 0.000 0.246 240 D C -0.362 175.974 176.300 0.060 0.000 1.042 240 D CA -0.554 53.495 54.000 0.082 0.000 0.841 240 D CB 1.708 42.553 40.800 0.075 0.000 1.223 240 D HN 0.360 nan 8.370 nan 0.000 0.470 241 R N 1.162 121.690 120.500 0.047 0.000 2.694 241 R HA 0.237 4.577 4.340 -0.000 0.000 0.268 241 R C -0.176 176.142 176.300 0.031 0.000 1.061 241 R CA -0.324 55.797 56.100 0.035 0.000 1.133 241 R CB 0.563 30.880 30.300 0.028 0.000 1.020 241 R HN 0.277 nan 8.270 nan 0.000 0.475 242 L N 0.000 121.238 121.223 0.025 0.000 2.949 242 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 242 L CA 0.000 54.852 54.840 0.021 0.000 0.813 242 L CB 0.000 42.070 42.059 0.019 0.000 0.961 242 L HN 0.000 nan 8.230 nan 0.000 0.502