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 1it9_1_L DATA FIRST_RESID 1 DATA SEQUENCE EIVLTQSPGT LSLSPGERAT LScKASQSVD YDGDSYMNWY QQKPGQAPRL DATA SEQUENCE LIYAASNLES GIPDRFSGSG SGTDFTLTIS RLEPEDFAVY YcQQSNEDPR DATA SEQUENCE TFGQGTKLEI KRTVAAPSVF IFPPSDEQLK SGTASVVcLL NNFYPREAKV DATA SEQUENCE QWKVDNALQS GNSQESVTEQ DSKDSTYSLS STLTLSKADY EKHKVYAcEV DATA SEQUENCE THQGLSSPVT KSFN 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.598 176.600 -0.003 0.000 1.382 1 E CA 0.000 56.396 56.400 -0.006 0.000 0.976 1 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 2 I N 1.975 122.539 120.570 -0.010 0.000 2.371 2 I HA 0.267 4.437 4.170 -0.001 0.000 0.290 2 I C -0.412 175.707 176.117 0.004 0.000 1.028 2 I CA -1.042 60.255 61.300 -0.005 0.000 1.345 2 I CB 1.382 39.370 38.000 -0.019 0.000 1.407 2 I HN 0.311 nan 8.210 nan 0.000 0.501 3 V N 7.814 127.738 119.914 0.017 0.000 2.370 3 V HA 0.352 4.471 4.120 -0.001 0.000 0.279 3 V C 0.119 176.233 176.094 0.033 0.000 1.029 3 V CA -0.573 61.743 62.300 0.027 0.000 0.870 3 V CB 1.463 33.304 31.823 0.031 0.000 0.984 3 V HN 0.464 nan 8.190 nan 0.000 0.451 4 L N 4.600 125.843 121.223 0.034 0.000 2.275 4 L HA 0.571 4.910 4.340 -0.001 0.000 0.288 4 L C 0.167 177.072 176.870 0.058 0.000 1.046 4 L CA -0.077 54.784 54.840 0.035 0.000 0.805 4 L CB 1.515 43.574 42.059 0.001 0.000 1.193 4 L HN 0.568 nan 8.230 nan 0.000 0.426 5 T N 2.751 117.345 114.554 0.067 0.000 2.791 5 T HA 0.393 4.743 4.350 -0.001 0.000 0.288 5 T C -0.398 174.358 174.700 0.094 0.000 0.999 5 T CA -0.656 61.489 62.100 0.076 0.000 0.952 5 T CB 1.374 70.283 68.868 0.069 0.000 0.938 5 T HN 0.487 nan 8.240 nan 0.000 0.444 6 Q N 1.710 121.571 119.800 0.102 0.000 2.257 6 Q HA 0.765 5.105 4.340 -0.001 0.000 0.262 6 Q C -0.367 175.701 176.000 0.114 0.000 0.997 6 Q CA -0.934 54.948 55.803 0.132 0.000 0.873 6 Q CB 1.946 30.774 28.738 0.150 0.000 1.312 6 Q HN 0.781 nan 8.270 nan 0.000 0.450 7 S N 0.403 116.176 115.700 0.122 0.000 2.537 7 S HA 0.615 5.084 4.470 -0.001 0.000 0.271 7 S C -2.936 171.717 174.600 0.088 0.000 1.148 7 S CA -1.265 56.990 58.200 0.092 0.000 0.868 7 S CB 1.802 65.047 63.200 0.076 0.000 1.115 7 S HN 0.382 nan 8.310 nan 0.000 0.461 8 P HA 0.300 nan 4.420 nan 0.000 0.276 8 P C 1.275 178.614 177.300 0.066 0.000 1.244 8 P CA -0.113 63.023 63.100 0.061 0.000 0.801 8 P CB 0.455 32.186 31.700 0.052 0.000 1.006 9 G N 1.901 110.735 108.800 0.057 0.000 2.476 9 G HA2 -0.121 3.839 3.960 -0.001 0.000 0.218 9 G HA3 -0.121 3.839 3.960 -0.001 0.000 0.218 9 G C 0.215 175.150 174.900 0.058 0.000 1.164 9 G CA 0.940 46.072 45.100 0.054 0.000 0.768 9 G HN 0.611 nan 8.290 nan 0.000 0.560 10 T N -0.675 113.914 114.554 0.058 0.000 2.907 10 T HA 0.576 4.926 4.350 -0.001 0.000 0.292 10 T C -1.519 173.228 174.700 0.078 0.000 1.043 10 T CA -0.453 61.689 62.100 0.070 0.000 1.003 10 T CB 2.519 71.421 68.868 0.056 0.000 1.084 10 T HN 0.177 nan 8.240 nan 0.000 0.483 11 L N 1.836 123.120 121.223 0.103 0.000 2.541 11 L HA 0.575 4.914 4.340 -0.001 0.000 0.266 11 L C -1.013 175.946 176.870 0.149 0.000 0.966 11 L CA -0.184 54.717 54.840 0.102 0.000 0.871 11 L CB 1.838 43.943 42.059 0.077 0.000 1.232 11 L HN 0.609 nan 8.230 nan 0.000 0.408 12 S N 6.027 121.816 115.700 0.149 0.000 2.420 12 S HA 0.768 5.237 4.470 -0.001 0.000 0.313 12 S C -0.358 174.346 174.600 0.174 0.000 1.079 12 S CA -0.362 57.955 58.200 0.195 0.000 1.104 12 S CB 0.348 63.682 63.200 0.223 0.000 0.969 12 S HN 0.522 nan 8.310 nan 0.000 0.471 13 L N 1.801 123.159 121.223 0.225 0.000 2.283 13 L HA 0.634 4.974 4.340 -0.001 0.000 0.259 13 L C -0.003 177.005 176.870 0.230 0.000 1.027 13 L CA -0.812 54.138 54.840 0.184 0.000 0.828 13 L CB 2.085 44.230 42.059 0.144 0.000 1.380 13 L HN 0.473 nan 8.230 nan 0.000 0.425 14 S N -0.327 115.468 115.700 0.158 0.000 2.651 14 S HA 0.568 5.037 4.470 -0.001 0.000 0.291 14 S C -2.672 172.061 174.600 0.221 0.000 1.141 14 S CA -1.557 56.724 58.200 0.135 0.000 1.027 14 S CB 1.167 64.390 63.200 0.037 0.000 1.043 14 S HN 0.280 nan 8.310 nan 0.000 0.530 15 P HA 0.203 nan 4.420 nan 0.000 0.265 15 P C 1.103 178.460 177.300 0.095 0.000 1.187 15 P CA 1.241 64.481 63.100 0.233 0.000 0.766 15 P CB 0.049 31.850 31.700 0.168 0.000 0.820 16 G N 1.099 109.926 108.800 0.046 0.000 2.241 16 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.244 16 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.244 16 G C 0.256 175.141 174.900 -0.025 0.000 0.998 16 G CA -0.061 45.038 45.100 -0.001 0.000 0.621 16 G HN 0.554 nan 8.290 nan 0.000 0.519 17 E N 0.196 120.389 120.200 -0.011 0.000 2.371 17 E HA 0.519 4.868 4.350 -0.001 0.000 0.257 17 E C 0.658 177.207 176.600 -0.086 0.000 1.134 17 E CA -0.649 55.732 56.400 -0.032 0.000 0.919 17 E CB 0.471 30.172 29.700 0.002 0.000 1.025 17 E HN 0.353 nan 8.360 nan 0.000 0.438 18 R N 1.008 121.456 120.500 -0.087 0.000 2.294 18 R HA 0.531 4.870 4.340 -0.001 0.000 0.319 18 R C -1.352 174.870 176.300 -0.130 0.000 0.984 18 R CA -0.338 55.686 56.100 -0.126 0.000 0.861 18 R CB 0.979 31.216 30.300 -0.104 0.000 1.104 18 R HN 0.454 nan 8.270 nan 0.000 0.451 19 A N 2.804 125.510 122.820 -0.189 0.000 2.320 19 A HA 0.632 4.952 4.320 -0.001 0.000 0.334 19 A C -0.920 176.545 177.584 -0.199 0.000 1.147 19 A CA -0.556 51.369 52.037 -0.185 0.000 0.820 19 A CB 1.840 20.694 19.000 -0.244 0.000 1.218 19 A HN 0.706 nan 8.150 nan 0.000 0.482 20 T N 2.540 117.001 114.554 -0.156 0.000 3.187 20 T HA 0.459 4.808 4.350 -0.001 0.000 0.328 20 T C -0.752 173.886 174.700 -0.103 0.000 0.951 20 T CA -0.225 61.790 62.100 -0.143 0.000 1.049 20 T CB 0.004 68.816 68.868 -0.093 0.000 1.015 20 T HN 0.593 nan 8.240 nan 0.000 0.461 21 L N 1.567 122.706 121.223 -0.141 0.000 2.317 21 L HA 0.910 5.249 4.340 -0.001 0.000 0.281 21 L C 0.336 177.254 176.870 0.080 0.000 1.024 21 L CA -1.003 53.817 54.840 -0.034 0.000 0.810 21 L CB 1.543 43.570 42.059 -0.053 0.000 1.240 21 L HN 0.564 nan 8.230 nan 0.000 0.427 22 S N 0.877 116.687 115.700 0.183 0.000 2.537 22 S HA 0.654 5.123 4.470 -0.001 0.000 0.301 22 S C -0.662 174.150 174.600 0.355 0.000 1.092 22 S CA -0.787 57.578 58.200 0.275 0.000 1.048 22 S CB 1.906 65.204 63.200 0.163 0.000 1.053 22 S HN 0.801 nan 8.310 nan 0.000 0.501 23 c N 2.410 121.251 118.600 0.402 0.000 2.364 23 c HA 0.724 5.294 4.570 -0.001 0.000 0.324 23 c C -0.599 173.636 174.090 0.241 0.000 1.234 23 c CA -0.459 56.020 56.329 0.250 0.000 1.417 23 c CB -0.046 42.493 42.510 0.048 0.000 2.101 23 c HN 1.052 nan 8.230 nan 0.000 0.466 24 K N 3.584 124.083 120.400 0.164 0.000 2.221 24 K HA 0.781 5.100 4.320 -0.001 0.000 0.258 24 K C -0.437 176.239 176.600 0.127 0.000 0.944 24 K CA -0.055 56.323 56.287 0.152 0.000 0.823 24 K CB 1.737 34.300 32.500 0.105 0.000 1.113 24 K HN 0.843 nan 8.250 nan 0.000 0.431 25 A N 1.296 124.205 122.820 0.149 0.000 2.324 25 A HA 0.276 4.595 4.320 -0.001 0.000 0.330 25 A C 0.683 178.315 177.584 0.081 0.000 1.165 25 A CA -0.493 51.610 52.037 0.111 0.000 0.813 25 A CB 0.927 20.019 19.000 0.153 0.000 1.197 25 A HN 0.838 nan 8.150 nan 0.000 0.484 26 S N 0.786 116.520 115.700 0.056 0.000 2.595 26 S HA 0.046 4.516 4.470 -0.001 0.000 0.235 26 S C 0.498 175.122 174.600 0.041 0.000 0.974 26 S CA 0.935 59.161 58.200 0.043 0.000 0.942 26 S CB -0.409 62.811 63.200 0.033 0.000 0.766 26 S HN 1.020 nan 8.310 nan 0.000 0.536 27 Q N 0.319 120.149 119.800 0.051 0.000 2.578 27 Q HA 0.386 4.726 4.340 -0.001 0.000 0.284 27 Q C -1.175 174.870 176.000 0.074 0.000 0.960 27 Q CA -0.678 55.154 55.803 0.048 0.000 0.809 27 Q CB 0.994 29.750 28.738 0.029 0.000 1.462 27 Q HN 0.140 nan 8.270 nan 0.000 0.392 28 S N 0.569 116.313 115.700 0.074 0.000 2.549 28 S HA 0.200 4.670 4.470 -0.001 0.000 0.286 28 S C 0.404 175.077 174.600 0.121 0.000 1.314 28 S CA 0.330 58.596 58.200 0.111 0.000 1.062 28 S CB 0.221 63.473 63.200 0.087 0.000 0.865 28 S HN 0.919 nan 8.310 nan 0.000 0.498 29 V N 1.126 121.163 119.914 0.205 0.000 2.804 29 V HA 0.563 4.682 4.120 -0.001 0.000 0.360 29 V C -0.443 175.859 176.094 0.347 0.000 1.282 29 V CA -0.638 61.766 62.300 0.174 0.000 1.274 29 V CB -0.396 31.501 31.823 0.123 0.000 1.415 29 V HN 0.649 nan 8.190 nan 0.000 0.610 30 D N 0.167 120.764 120.400 0.328 0.000 2.758 30 D HA 0.681 5.320 4.640 -0.001 0.000 0.262 30 D C -1.423 175.137 176.300 0.435 0.000 1.113 30 D CA -0.386 53.850 54.000 0.394 0.000 1.114 30 D CB 2.184 43.146 40.800 0.271 0.000 1.363 30 D HN 0.305 nan 8.370 nan 0.000 0.617 31 Y N 1.072 121.497 120.300 0.208 0.000 1.999 31 Y HA 0.059 4.608 4.550 -0.001 0.000 0.310 31 Y C -1.373 174.591 175.900 0.107 0.000 1.247 31 Y CA -0.652 57.541 58.100 0.154 0.000 1.671 31 Y CB -0.003 38.576 38.460 0.198 0.000 1.278 31 Y HN 0.514 nan 8.280 nan 0.000 0.375 32 D N 4.152 124.381 120.400 -0.286 0.000 2.802 32 D HA -0.187 4.452 4.640 -0.001 0.000 0.229 32 D C 0.903 177.227 176.300 0.041 0.000 1.203 32 D CA 2.046 55.967 54.000 -0.132 0.000 0.712 32 D CB -1.150 39.577 40.800 -0.122 0.000 0.973 32 D HN 2.030 nan 8.370 nan 0.000 0.407 33 G N 0.620 109.443 108.800 0.037 0.000 2.186 33 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.266 33 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.266 33 G C -0.068 174.876 174.900 0.072 0.000 0.982 33 G CA 0.641 45.773 45.100 0.054 0.000 0.670 33 G HN 0.680 nan 8.290 nan 0.000 0.533 34 D N 0.371 120.839 120.400 0.114 0.000 2.317 34 D HA 0.609 5.248 4.640 -0.001 0.000 0.234 34 D C -0.042 176.268 176.300 0.017 0.000 1.112 34 D CA 0.198 54.223 54.000 0.043 0.000 0.840 34 D CB 1.430 42.281 40.800 0.084 0.000 1.078 34 D HN 0.104 nan 8.370 nan 0.000 0.486 35 S N 2.225 117.875 115.700 -0.083 0.000 2.593 35 S HA 0.438 4.908 4.470 -0.001 0.000 0.297 35 S C -0.704 173.742 174.600 -0.257 0.000 1.112 35 S CA -0.558 57.639 58.200 -0.006 0.000 1.043 35 S CB 0.457 63.729 63.200 0.121 0.000 1.054 35 S HN 0.396 nan 8.310 nan 0.000 0.516 36 Y N 1.981 122.267 120.300 -0.024 0.000 2.669 36 Y HA 0.456 5.006 4.550 -0.001 0.000 0.302 36 Y C -0.153 175.630 175.900 -0.196 0.000 1.000 36 Y CA -0.575 57.480 58.100 -0.075 0.000 1.222 36 Y CB 0.596 39.028 38.460 -0.047 0.000 1.209 36 Y HN 0.448 nan 8.280 nan 0.000 0.571 37 M N 2.077 121.557 119.600 -0.200 0.000 2.243 37 M HA 0.478 4.958 4.480 -0.001 0.000 0.324 37 M C -1.608 174.539 176.300 -0.256 0.000 1.031 37 M CA -0.386 54.678 55.300 -0.393 0.000 0.949 37 M CB 0.756 32.813 32.600 -0.904 0.000 1.615 37 M HN 0.058 nan 8.290 nan 0.000 0.430 38 N N 3.192 121.734 118.700 -0.264 0.000 2.381 38 N HA 0.551 5.290 4.740 -0.001 0.000 0.294 38 N C -1.858 173.466 175.510 -0.310 0.000 1.216 38 N CA -0.307 52.635 53.050 -0.180 0.000 0.803 38 N CB 1.379 39.775 38.487 -0.152 0.000 1.372 38 N HN 0.652 nan 8.380 nan 0.000 0.500 39 W N 0.304 121.466 121.300 -0.229 0.000 2.736 39 W HA 0.514 5.173 4.660 -0.001 0.000 0.335 39 W C -0.815 175.536 176.519 -0.280 0.000 1.059 39 W CA -0.411 56.896 57.345 -0.062 0.000 1.226 39 W CB 1.010 30.498 29.460 0.046 0.000 1.416 39 W HN 0.363 nan 8.180 nan 0.000 0.505 40 Y N 0.679 121.251 120.300 0.454 0.000 2.576 40 Y HA 0.434 4.984 4.550 -0.001 0.000 0.346 40 Y C -0.253 175.817 175.900 0.283 0.000 1.018 40 Y CA -1.466 56.823 58.100 0.315 0.000 1.050 40 Y CB 2.261 40.894 38.460 0.288 0.000 1.280 40 Y HN 0.349 nan 8.280 nan 0.000 0.474 41 Q N 2.090 122.040 119.800 0.250 0.000 2.353 41 Q HA 0.498 4.838 4.340 -0.001 0.000 0.268 41 Q C -1.753 174.272 176.000 0.041 0.000 1.045 41 Q CA -0.850 54.909 55.803 -0.072 0.000 0.811 41 Q CB 2.294 30.879 28.738 -0.255 0.000 1.305 41 Q HN 0.792 nan 8.270 nan 0.000 0.447 42 Q N 3.077 122.887 119.800 0.017 0.000 2.274 42 Q HA 0.378 4.717 4.340 -0.001 0.000 0.268 42 Q C -1.640 174.385 176.000 0.041 0.000 1.015 42 Q CA -0.579 55.275 55.803 0.084 0.000 0.775 42 Q CB 1.871 30.736 28.738 0.212 0.000 1.256 42 Q HN 0.577 nan 8.270 nan 0.000 0.442 43 K N 3.187 123.609 120.400 0.037 0.000 2.087 43 K HA 0.466 4.786 4.320 -0.001 0.000 0.255 43 K C -2.505 174.127 176.600 0.053 0.000 0.988 43 K CA -1.869 54.445 56.287 0.045 0.000 0.915 43 K CB 0.896 33.423 32.500 0.044 0.000 1.043 43 K HN 0.367 nan 8.250 nan 0.000 0.457 44 P HA -0.043 nan 4.420 nan 0.000 0.261 44 P C -0.126 177.198 177.300 0.040 0.000 1.173 44 P CA 0.856 63.988 63.100 0.053 0.000 0.760 44 P CB 0.325 32.059 31.700 0.057 0.000 0.783 45 G N 1.986 110.805 108.800 0.032 0.000 2.356 45 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.296 45 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.296 45 G C -0.228 174.683 174.900 0.018 0.000 1.022 45 G CA -0.068 45.044 45.100 0.021 0.000 0.961 45 G HN 0.614 nan 8.290 nan 0.000 0.510 46 Q N -1.407 118.405 119.800 0.019 0.000 2.418 46 Q HA 0.665 5.005 4.340 -0.001 0.000 0.282 46 Q C -0.032 175.974 176.000 0.011 0.000 1.044 46 Q CA -0.483 55.330 55.803 0.017 0.000 0.813 46 Q CB 2.120 30.873 28.738 0.026 0.000 1.428 46 Q HN 0.825 nan 8.270 nan 0.000 0.402 47 A N 2.130 124.954 122.820 0.006 0.000 2.407 47 A HA 0.532 4.852 4.320 -0.001 0.000 0.248 47 A C -2.210 175.385 177.584 0.019 0.000 1.082 47 A CA -0.840 51.195 52.037 -0.004 0.000 0.785 47 A CB -0.441 18.557 19.000 -0.004 0.000 1.020 47 A HN 0.324 nan 8.150 nan 0.000 0.489 48 P HA 0.220 nan 4.420 nan 0.000 0.270 48 P C -0.375 177.006 177.300 0.134 0.000 1.221 48 P CA 0.065 63.212 63.100 0.078 0.000 0.788 48 P CB 0.353 32.054 31.700 0.003 0.000 0.904 49 R N 1.687 122.306 120.500 0.199 0.000 2.532 49 R HA 0.471 4.811 4.340 -0.001 0.000 0.297 49 R C -1.116 175.309 176.300 0.209 0.000 0.984 49 R CA -1.006 55.188 56.100 0.158 0.000 0.884 49 R CB 0.632 30.971 30.300 0.064 0.000 1.182 49 R HN 0.343 nan 8.270 nan 0.000 0.442 50 L N 5.314 126.640 121.223 0.171 0.000 2.455 50 L HA 0.163 4.502 4.340 -0.001 0.000 0.272 50 L C -0.469 176.365 176.870 -0.061 0.000 1.174 50 L CA 0.539 55.367 54.840 -0.020 0.000 0.869 50 L CB 0.632 42.692 42.059 0.001 0.000 1.130 50 L HN 0.908 nan 8.230 nan 0.000 0.474 51 L N 4.738 125.891 121.223 -0.116 0.000 2.488 51 L HA 0.381 4.721 4.340 -0.001 0.000 0.186 51 L C 0.155 176.985 176.870 -0.067 0.000 1.124 51 L CA 0.012 54.786 54.840 -0.111 0.000 0.838 51 L CB 0.224 42.241 42.059 -0.070 0.000 1.107 51 L HN 0.501 nan 8.230 nan 0.000 0.494 52 I N -0.938 119.625 120.570 -0.011 0.000 2.689 52 I HA 0.271 4.440 4.170 -0.001 0.000 0.299 52 I C -1.381 174.768 176.117 0.054 0.000 1.059 52 I CA -0.862 60.438 61.300 0.000 0.000 1.055 52 I CB 2.306 40.337 38.000 0.051 0.000 1.243 52 I HN -0.002 nan 8.210 nan 0.000 0.425 53 Y N 3.194 123.471 120.300 -0.038 0.000 2.576 53 Y HA 0.759 5.309 4.550 -0.001 0.000 0.346 53 Y C 0.349 176.226 175.900 -0.039 0.000 1.018 53 Y CA -1.471 56.590 58.100 -0.064 0.000 1.050 53 Y CB 1.419 39.833 38.460 -0.077 0.000 1.280 53 Y HN 0.744 nan 8.280 nan 0.000 0.474 54 A N 1.249 124.116 122.820 0.079 0.000 2.791 54 A HA 0.055 4.375 4.320 -0.001 0.000 0.292 54 A C 1.601 179.164 177.584 -0.035 0.000 1.487 54 A CA 1.861 53.888 52.037 -0.016 0.000 0.760 54 A CB -2.220 16.788 19.000 0.012 0.000 1.031 54 A HN 2.788 nan 8.150 nan 0.000 0.503 55 A N -2.876 119.938 122.820 -0.010 0.000 4.320 55 A HA -0.180 4.139 4.320 -0.001 0.000 0.253 55 A C 1.948 179.598 177.584 0.109 0.000 0.699 55 A CA 2.755 54.847 52.037 0.091 0.000 1.188 55 A CB -2.246 16.872 19.000 0.196 0.000 1.126 55 A HN 2.561 nan 8.150 nan 0.000 0.699 56 S N -1.883 113.807 115.700 -0.017 0.000 2.976 56 S HA 0.277 4.746 4.470 -0.001 0.000 0.252 56 S C -0.390 174.105 174.600 -0.174 0.000 0.940 56 S CA 0.061 58.230 58.200 -0.052 0.000 1.283 56 S CB -0.304 62.891 63.200 -0.009 0.000 1.194 56 S HN 0.561 nan 8.310 nan 0.000 0.662 57 N N 2.256 120.731 118.700 -0.374 0.000 2.437 57 N HA 0.377 5.116 4.740 -0.001 0.000 0.259 57 N C -1.068 174.075 175.510 -0.611 0.000 0.983 57 N CA -0.463 52.221 53.050 -0.611 0.000 0.937 57 N CB 1.353 39.153 38.487 -1.144 0.000 1.122 57 N HN 0.164 nan 8.380 nan 0.000 0.499 58 L N 1.943 122.994 121.223 -0.286 0.000 2.456 58 L HA 0.033 4.373 4.340 -0.001 0.000 0.272 58 L C 0.884 177.737 176.870 -0.029 0.000 1.189 58 L CA 0.420 55.178 54.840 -0.136 0.000 0.846 58 L CB 0.053 42.076 42.059 -0.060 0.000 1.111 58 L HN 0.548 nan 8.230 nan 0.000 0.475 59 E N 1.320 121.554 120.200 0.056 0.000 2.283 59 E HA 0.330 4.680 4.350 -0.001 0.000 0.267 59 E C -0.600 176.040 176.600 0.068 0.000 1.045 59 E CA -0.466 56.034 56.400 0.167 0.000 0.884 59 E CB 1.032 30.807 29.700 0.125 0.000 1.106 59 E HN 0.562 nan 8.360 nan 0.000 0.408 60 S N 1.879 117.619 115.700 0.068 0.000 2.546 60 S HA 0.385 4.855 4.470 -0.001 0.000 0.290 60 S C 0.995 175.604 174.600 0.014 0.000 1.290 60 S CA 0.472 58.693 58.200 0.035 0.000 1.069 60 S CB 0.369 63.587 63.200 0.030 0.000 0.846 60 S HN 0.994 nan 8.310 nan 0.000 0.495 61 G N 1.852 110.658 108.800 0.010 0.000 2.176 61 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.253 61 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.253 61 G C 0.014 174.906 174.900 -0.013 0.000 0.979 61 G CA -0.366 44.736 45.100 0.003 0.000 0.641 61 G HN 0.601 nan 8.290 nan 0.000 0.530 62 I N 2.219 122.769 120.570 -0.032 0.000 2.312 62 I HA 0.310 4.479 4.170 -0.001 0.000 0.291 62 I C -1.423 174.701 176.117 0.012 0.000 1.031 62 I CA -2.685 58.561 61.300 -0.090 0.000 1.293 62 I CB 0.220 38.124 38.000 -0.161 0.000 1.403 62 I HN -0.122 nan 8.210 nan 0.000 0.484 63 P HA -0.012 nan 4.420 nan 0.000 0.271 63 P C 0.614 178.022 177.300 0.181 0.000 1.228 63 P CA -0.037 63.164 63.100 0.169 0.000 0.797 63 P CB 0.966 32.817 31.700 0.251 0.000 0.914 64 D N 0.058 120.521 120.400 0.105 0.000 2.347 64 D HA -0.058 4.582 4.640 -0.001 0.000 0.213 64 D C 1.700 178.026 176.300 0.044 0.000 0.985 64 D CA 0.400 54.440 54.000 0.065 0.000 0.879 64 D CB 0.183 40.999 40.800 0.027 0.000 0.919 64 D HN 0.434 nan 8.370 nan 0.000 0.526 65 R N -0.343 120.174 120.500 0.029 0.000 2.235 65 R HA -0.014 4.325 4.340 -0.001 0.000 0.213 65 R C 0.455 176.635 176.300 -0.200 0.000 1.059 65 R CA 0.283 56.312 56.100 -0.119 0.000 0.997 65 R CB -0.386 29.781 30.300 -0.221 0.000 0.884 65 R HN -0.044 nan 8.270 nan 0.000 0.462 66 F N 1.888 121.786 119.950 -0.086 0.000 2.375 66 F HA 0.298 4.824 4.527 -0.001 0.000 0.333 66 F C 0.534 176.261 175.800 -0.121 0.000 1.104 66 F CA -0.094 57.835 58.000 -0.119 0.000 1.149 66 F CB 1.690 40.633 39.000 -0.094 0.000 1.190 66 F HN 0.081 nan 8.300 nan 0.000 0.533 67 S N 1.253 116.967 115.700 0.024 0.000 2.548 67 S HA 0.744 5.213 4.470 -0.001 0.000 0.278 67 S C -0.980 173.565 174.600 -0.092 0.000 1.150 67 S CA -0.779 57.400 58.200 -0.034 0.000 0.907 67 S CB 1.264 64.435 63.200 -0.047 0.000 1.108 67 S HN 1.017 nan 8.310 nan 0.000 0.459 68 G N 1.466 110.227 108.800 -0.066 0.000 2.513 68 G HA2 0.686 4.645 3.960 -0.001 0.000 0.317 68 G HA3 0.686 4.645 3.960 -0.001 0.000 0.317 68 G C -0.497 174.436 174.900 0.055 0.000 1.277 68 G CA -0.643 44.431 45.100 -0.043 0.000 0.955 68 G HN 1.159 nan 8.290 nan 0.000 0.484 69 S N -0.218 115.548 115.700 0.109 0.000 2.841 69 S HA 0.992 5.461 4.470 -0.001 0.000 0.318 69 S C 0.126 174.869 174.600 0.237 0.000 1.127 69 S CA -0.458 57.814 58.200 0.121 0.000 0.883 69 S CB 1.729 64.953 63.200 0.040 0.000 1.271 69 S HN 2.255 nan 8.310 nan 0.000 0.567 70 G N -0.627 108.215 108.800 0.070 0.000 2.406 70 G HA2 0.388 4.348 3.960 -0.001 0.000 0.680 70 G HA3 0.388 4.348 3.960 -0.001 0.000 0.680 70 G C -1.090 173.535 174.900 -0.458 0.000 1.338 70 G CA -0.446 44.512 45.100 -0.237 0.000 0.941 70 G HN 1.016 nan 8.290 nan 0.000 0.633 71 S N -0.843 114.322 115.700 -0.892 0.000 2.543 71 S HA 0.789 5.259 4.470 -0.001 0.000 0.274 71 S C 1.062 175.365 174.600 -0.495 0.000 1.149 71 S CA 1.109 59.015 58.200 -0.490 0.000 0.866 71 S CB 1.264 64.345 63.200 -0.198 0.000 1.111 71 S HN 2.809 nan 8.310 nan 0.000 0.457 72 G N 2.446 111.163 108.800 -0.138 0.000 4.230 72 G HA2 -0.404 3.556 3.960 -0.001 0.000 0.340 72 G HA3 -0.404 3.556 3.960 -0.001 0.000 0.340 72 G C 1.070 176.014 174.900 0.073 0.000 1.315 72 G CA 2.266 47.363 45.100 -0.006 0.000 1.033 72 G HN 1.721 nan 8.290 nan 0.000 0.741 73 T N -2.007 112.521 114.554 -0.044 0.000 2.986 73 T HA 0.417 4.766 4.350 -0.001 0.000 0.264 73 T C -0.214 174.514 174.700 0.045 0.000 0.964 73 T CA 1.057 63.215 62.100 0.097 0.000 0.895 73 T CB 0.643 69.553 68.868 0.071 0.000 1.163 73 T HN 0.411 nan 8.240 nan 0.000 0.517 74 D N 1.159 121.417 120.400 -0.238 0.000 2.344 74 D HA 0.628 5.267 4.640 -0.001 0.000 0.239 74 D C -1.158 174.884 176.300 -0.431 0.000 1.064 74 D CA -0.251 53.652 54.000 -0.162 0.000 0.829 74 D CB 1.049 41.784 40.800 -0.108 0.000 1.129 74 D HN 0.280 nan 8.370 nan 0.000 0.506 75 F N 0.165 120.195 119.950 0.133 0.000 2.588 75 F HA 0.621 5.147 4.527 -0.001 0.000 0.314 75 F C 0.412 176.377 175.800 0.274 0.000 1.069 75 F CA -0.828 57.293 58.000 0.202 0.000 0.931 75 F CB 2.507 41.656 39.000 0.249 0.000 1.260 75 F HN 0.131 nan 8.300 nan 0.000 0.465 76 T N 0.620 115.425 114.554 0.418 0.000 2.956 76 T HA 0.680 5.029 4.350 -0.001 0.000 0.312 76 T C -1.839 172.841 174.700 -0.033 0.000 1.151 76 T CA -0.721 61.511 62.100 0.220 0.000 1.024 76 T CB 1.603 70.518 68.868 0.078 0.000 1.140 76 T HN 0.679 nan 8.240 nan 0.000 0.473 77 L N 2.353 123.325 121.223 -0.419 0.000 2.317 77 L HA 0.875 5.215 4.340 -0.001 0.000 0.281 77 L C -0.593 176.019 176.870 -0.430 0.000 1.024 77 L CA 0.186 54.603 54.840 -0.705 0.000 0.810 77 L CB 2.068 43.236 42.059 -1.485 0.000 1.240 77 L HN 0.974 nan 8.230 nan 0.000 0.427 78 T N 5.710 120.071 114.554 -0.322 0.000 2.900 78 T HA 0.616 4.965 4.350 -0.001 0.000 0.295 78 T C -0.582 173.918 174.700 -0.333 0.000 1.044 78 T CA -0.228 61.705 62.100 -0.278 0.000 0.995 78 T CB 1.364 70.119 68.868 -0.187 0.000 1.072 78 T HN 0.463 nan 8.240 nan 0.000 0.473 79 I N 2.672 123.007 120.570 -0.391 0.000 2.466 79 I HA 0.174 4.344 4.170 -0.001 0.000 0.279 79 I C 1.567 177.469 176.117 -0.359 0.000 1.033 79 I CA -0.661 60.319 61.300 -0.532 0.000 1.123 79 I CB 1.726 39.304 38.000 -0.704 0.000 1.237 79 I HN 0.805 nan 8.210 nan 0.000 0.460 80 S N 5.198 120.725 115.700 -0.289 0.000 2.372 80 S HA -0.229 4.241 4.470 -0.001 0.000 0.227 80 S C 1.025 175.517 174.600 -0.181 0.000 1.044 80 S CA 1.056 59.140 58.200 -0.194 0.000 1.050 80 S CB -0.112 62.998 63.200 -0.151 0.000 0.901 80 S HN 0.775 nan 8.310 nan 0.000 0.447 81 R N -0.129 120.243 120.500 -0.214 0.000 2.574 81 R HA 0.549 4.889 4.340 -0.001 0.000 0.288 81 R C -1.794 174.371 176.300 -0.224 0.000 1.004 81 R CA -0.753 55.245 56.100 -0.170 0.000 0.895 81 R CB 1.006 31.237 30.300 -0.114 0.000 1.191 81 R HN 0.283 nan 8.270 nan 0.000 0.444 82 L N 4.507 125.607 121.223 -0.204 0.000 2.283 82 L HA 0.292 4.631 4.340 -0.001 0.000 0.287 82 L C 0.209 176.988 176.870 -0.151 0.000 1.073 82 L CA -0.251 54.418 54.840 -0.285 0.000 0.822 82 L CB 1.013 42.845 42.059 -0.380 0.000 1.186 82 L HN 0.552 nan 8.230 nan 0.000 0.436 83 E N 5.112 125.231 120.200 -0.135 0.000 2.248 83 E HA 0.223 4.573 4.350 -0.001 0.000 0.272 83 E C -1.596 175.057 176.600 0.088 0.000 1.008 83 E CA -1.889 54.512 56.400 0.001 0.000 0.856 83 E CB 1.115 30.823 29.700 0.012 0.000 1.120 83 E HN 0.279 nan 8.360 nan 0.000 0.397 84 P HA -0.256 nan 4.420 nan 0.000 0.218 84 P C 0.994 178.450 177.300 0.261 0.000 1.152 84 P CA 1.615 64.879 63.100 0.274 0.000 0.857 84 P CB 0.203 31.995 31.700 0.155 0.000 0.787 85 E N -0.655 119.643 120.200 0.163 0.000 2.482 85 E HA -0.121 4.228 4.350 -0.001 0.000 0.196 85 E C 0.748 177.445 176.600 0.162 0.000 1.047 85 E CA 0.732 57.222 56.400 0.150 0.000 0.869 85 E CB -0.683 29.089 29.700 0.120 0.000 0.836 85 E HN 0.231 nan 8.360 nan 0.000 0.520 86 D N 0.517 120.983 120.400 0.109 0.000 2.323 86 D HA 0.032 4.671 4.640 -0.001 0.000 0.209 86 D C -0.172 176.156 176.300 0.047 0.000 0.973 86 D CA 0.200 54.257 54.000 0.096 0.000 0.874 86 D CB -0.215 40.516 40.800 -0.117 0.000 0.930 86 D HN 0.145 nan 8.370 nan 0.000 0.521 87 F N 1.025 121.078 119.950 0.172 0.000 2.494 87 F HA 0.376 4.903 4.527 -0.001 0.000 0.369 87 F C 0.993 176.876 175.800 0.138 0.000 1.098 87 F CA -0.165 57.931 58.000 0.161 0.000 1.154 87 F CB 0.561 39.623 39.000 0.103 0.000 1.103 87 F HN -0.124 nan 8.300 nan 0.000 0.549 88 A N 2.108 125.099 122.820 0.286 0.000 3.269 88 A HA 0.706 5.025 4.320 -0.001 0.000 0.296 88 A C -1.756 175.880 177.584 0.087 0.000 1.061 88 A CA -0.698 51.413 52.037 0.123 0.000 0.577 88 A CB 0.394 19.381 19.000 -0.022 0.000 1.557 88 A HN 0.214 nan 8.150 nan 0.000 0.712 89 V N 0.448 120.322 119.914 -0.068 0.000 2.513 89 V HA 0.611 4.731 4.120 -0.001 0.000 0.299 89 V C -1.447 174.489 176.094 -0.263 0.000 1.035 89 V CA -0.243 62.011 62.300 -0.076 0.000 0.889 89 V CB 1.215 32.983 31.823 -0.093 0.000 0.988 89 V HN 0.642 nan 8.190 nan 0.000 0.440 90 Y N 3.474 123.750 120.300 -0.041 0.000 2.393 90 Y HA 0.657 5.207 4.550 -0.001 0.000 0.341 90 Y C -0.628 175.302 175.900 0.051 0.000 0.988 90 Y CA -0.746 57.438 58.100 0.141 0.000 1.078 90 Y CB 1.732 40.343 38.460 0.252 0.000 1.203 90 Y HN 0.516 nan 8.280 nan 0.000 0.453 91 Y N 1.684 122.302 120.300 0.530 0.000 2.391 91 Y HA 0.515 5.064 4.550 -0.001 0.000 0.341 91 Y C -0.080 175.970 175.900 0.250 0.000 0.965 91 Y CA -1.263 57.068 58.100 0.385 0.000 1.067 91 Y CB 1.460 40.145 38.460 0.375 0.000 1.199 91 Y HN 0.763 nan 8.280 nan 0.000 0.450 92 c N 2.477 121.045 118.600 -0.053 0.000 2.365 92 c HA 0.807 5.376 4.570 -0.001 0.000 0.349 92 c C -0.588 173.315 174.090 -0.311 0.000 1.191 92 c CA -0.524 55.337 56.329 -0.779 0.000 2.114 92 c CB 1.334 42.981 42.510 -1.438 0.000 2.367 92 c HN 0.864 nan 8.230 nan 0.000 0.530 93 Q N 1.905 121.471 119.800 -0.390 0.000 2.340 93 Q HA 0.350 4.690 4.340 -0.001 0.000 0.276 93 Q C -1.704 174.095 176.000 -0.336 0.000 1.048 93 Q CA -0.057 55.515 55.803 -0.384 0.000 0.832 93 Q CB 2.345 30.764 28.738 -0.532 0.000 1.373 93 Q HN 0.995 nan 8.270 nan 0.000 0.409 94 Q N 1.479 121.103 119.800 -0.293 0.000 2.226 94 Q HA 0.465 4.805 4.340 -0.001 0.000 0.256 94 Q C -1.158 174.752 176.000 -0.150 0.000 0.962 94 Q CA -0.143 55.543 55.803 -0.195 0.000 0.887 94 Q CB 1.775 30.425 28.738 -0.146 0.000 1.282 94 Q HN 0.646 nan 8.270 nan 0.000 0.449 95 S N 2.795 118.462 115.700 -0.056 0.000 3.073 95 S HA 0.115 4.584 4.470 -0.001 0.000 0.252 95 S C 0.419 175.001 174.600 -0.030 0.000 0.953 95 S CA -0.401 57.789 58.200 -0.016 0.000 1.105 95 S CB 0.023 63.253 63.200 0.050 0.000 1.070 95 S HN 0.729 nan 8.310 nan 0.000 0.574 96 N N 1.761 120.363 118.700 -0.163 0.000 2.336 96 N HA 0.093 4.832 4.740 -0.001 0.000 0.177 96 N C 0.093 175.417 175.510 -0.310 0.000 1.018 96 N CA 0.837 53.609 53.050 -0.464 0.000 0.878 96 N CB 0.459 38.699 38.487 -0.412 0.000 0.997 96 N HN 0.437 nan 8.380 nan 0.000 0.433 97 E N 0.399 120.497 120.200 -0.171 0.000 2.340 97 E HA 0.204 4.553 4.350 -0.001 0.000 0.273 97 E C -1.725 174.828 176.600 -0.078 0.000 0.891 97 E CA -0.701 55.628 56.400 -0.117 0.000 0.757 97 E CB 1.889 31.535 29.700 -0.090 0.000 1.231 97 E HN 0.072 nan 8.360 nan 0.000 0.439 98 D N 2.724 123.088 120.400 -0.059 0.000 2.210 98 D HA 0.296 4.936 4.640 -0.001 0.000 0.249 98 D C -2.014 174.268 176.300 -0.030 0.000 1.062 98 D CA -1.260 52.716 54.000 -0.040 0.000 0.891 98 D CB 1.029 41.809 40.800 -0.032 0.000 1.186 98 D HN 0.134 nan 8.370 nan 0.000 0.432 99 P HA 0.264 nan 4.420 nan 0.000 0.277 99 P C -0.566 176.721 177.300 -0.022 0.000 1.240 99 P CA -0.530 62.562 63.100 -0.014 0.000 0.798 99 P CB 0.985 32.684 31.700 -0.001 0.000 0.979 100 R N 0.553 121.039 120.500 -0.025 0.000 2.491 100 R HA 0.435 4.774 4.340 -0.001 0.000 0.283 100 R C 0.568 176.852 176.300 -0.027 0.000 1.072 100 R CA -0.152 55.912 56.100 -0.059 0.000 1.048 100 R CB 0.078 30.329 30.300 -0.082 0.000 0.983 100 R HN 0.563 nan 8.270 nan 0.000 0.450 101 T N -0.613 113.904 114.554 -0.063 0.000 2.908 101 T HA 0.589 4.938 4.350 -0.001 0.000 0.290 101 T C -0.407 174.271 174.700 -0.037 0.000 1.034 101 T CA -0.764 61.353 62.100 0.027 0.000 1.010 101 T CB 1.053 69.937 68.868 0.026 0.000 1.068 101 T HN 0.251 nan 8.240 nan 0.000 0.481 102 F N 0.155 120.074 119.950 -0.053 0.000 2.535 102 F HA 0.777 5.304 4.527 -0.001 0.000 0.367 102 F C 1.250 177.059 175.800 0.015 0.000 1.096 102 F CA -0.449 57.526 58.000 -0.041 0.000 1.088 102 F CB 1.116 40.057 39.000 -0.099 0.000 1.387 102 F HN 0.986 nan 8.300 nan 0.000 0.494 103 G N -0.786 108.211 108.800 0.328 0.000 2.491 103 G HA2 0.435 4.394 3.960 -0.001 0.000 0.327 103 G HA3 0.435 4.394 3.960 -0.001 0.000 0.327 103 G C -0.276 174.816 174.900 0.319 0.000 1.189 103 G CA -0.605 44.635 45.100 0.234 0.000 0.956 103 G HN 0.646 nan 8.290 nan 0.000 0.491 104 Q N -0.391 119.534 119.800 0.208 0.000 2.291 104 Q HA 0.343 4.682 4.340 -0.001 0.000 0.205 104 Q C 1.176 177.281 176.000 0.175 0.000 0.970 104 Q CA 0.626 56.542 55.803 0.188 0.000 0.876 104 Q CB -0.078 28.729 28.738 0.115 0.000 0.935 104 Q HN 1.319 nan 8.270 nan 0.000 0.455 105 G N -0.658 108.188 108.800 0.076 0.000 2.629 105 G HA2 -0.038 3.921 3.960 -0.001 0.000 0.686 105 G HA3 -0.038 3.921 3.960 -0.001 0.000 0.686 105 G C -0.814 174.050 174.900 -0.061 0.000 1.232 105 G CA -0.509 44.443 45.100 -0.245 0.000 0.803 105 G HN 0.039 nan 8.290 nan 0.000 0.638 106 T N 1.987 116.521 114.554 -0.032 0.000 2.965 106 T HA 0.444 4.793 4.350 -0.001 0.000 0.306 106 T C -0.046 174.723 174.700 0.114 0.000 0.991 106 T CA -0.674 61.474 62.100 0.080 0.000 1.001 106 T CB 1.507 70.464 68.868 0.147 0.000 0.984 106 T HN 0.635 nan 8.240 nan 0.000 0.446 107 K N 4.215 124.673 120.400 0.097 0.000 2.285 107 K HA 0.353 4.672 4.320 -0.001 0.000 0.286 107 K C -0.648 176.064 176.600 0.186 0.000 1.072 107 K CA -0.495 55.873 56.287 0.135 0.000 0.913 107 K CB 0.522 33.083 32.500 0.102 0.000 1.067 107 K HN 0.552 nan 8.250 nan 0.000 0.479 108 L N 4.426 125.805 121.223 0.261 0.000 2.278 108 L HA 0.206 4.545 4.340 -0.001 0.000 0.287 108 L C 0.323 177.450 176.870 0.430 0.000 1.072 108 L CA 0.053 55.069 54.840 0.294 0.000 0.819 108 L CB 0.834 43.040 42.059 0.245 0.000 1.176 108 L HN 0.650 nan 8.230 nan 0.000 0.435 109 E N 3.955 124.374 120.200 0.366 0.000 2.222 109 E HA 0.412 4.761 4.350 -0.001 0.000 0.267 109 E C -0.759 175.947 176.600 0.177 0.000 0.963 109 E CA -0.900 55.669 56.400 0.282 0.000 0.837 109 E CB 1.496 31.333 29.700 0.228 0.000 1.183 109 E HN 0.462 nan 8.360 nan 0.000 0.403 110 I N 3.858 124.321 120.570 -0.177 0.000 2.329 110 I HA 0.097 4.267 4.170 -0.001 0.000 0.295 110 I C 0.358 176.409 176.117 -0.111 0.000 1.109 110 I CA -0.162 60.868 61.300 -0.449 0.000 1.297 110 I CB 0.167 37.740 38.000 -0.712 0.000 1.433 110 I HN 0.306 nan 8.210 nan 0.000 0.509 111 K N 8.728 129.124 120.400 -0.006 0.000 2.379 111 K HA 0.270 4.589 4.320 -0.001 0.000 0.284 111 K C 0.153 176.597 176.600 -0.259 0.000 1.044 111 K CA -0.240 56.050 56.287 0.006 0.000 0.974 111 K CB 0.822 33.374 32.500 0.088 0.000 0.962 111 K HN 0.755 nan 8.250 nan 0.000 0.474 112 R N 1.140 121.253 120.500 -0.645 0.000 3.315 112 R HA 0.396 4.736 4.340 -0.001 0.000 0.239 112 R C -1.077 174.945 176.300 -0.464 0.000 1.532 112 R CA -0.838 54.919 56.100 -0.572 0.000 1.033 112 R CB 0.201 30.099 30.300 -0.669 0.000 1.586 112 R HN 0.560 nan 8.270 nan 0.000 0.512 113 T N 0.172 114.529 114.554 -0.328 0.000 2.767 113 T HA 0.383 4.733 4.350 -0.001 0.000 0.288 113 T C 0.503 175.173 174.700 -0.050 0.000 0.963 113 T CA -0.824 61.190 62.100 -0.144 0.000 1.019 113 T CB 1.394 70.213 68.868 -0.082 0.000 0.923 113 T HN 0.346 nan 8.240 nan 0.000 0.468 114 V N 2.063 122.026 119.914 0.082 0.000 2.832 114 V HA 0.295 4.414 4.120 -0.001 0.000 0.299 114 V C 0.754 176.958 176.094 0.183 0.000 1.201 114 V CA 0.496 62.923 62.300 0.212 0.000 1.325 114 V CB -0.748 31.173 31.823 0.164 0.000 0.871 114 V HN 1.259 nan 8.190 nan 0.000 0.509 115 A N 4.471 127.461 122.820 0.283 0.000 2.402 115 A HA 0.800 5.119 4.320 -0.001 0.000 0.291 115 A C -0.056 177.676 177.584 0.247 0.000 1.051 115 A CA -0.122 52.041 52.037 0.209 0.000 0.716 115 A CB 1.317 20.413 19.000 0.160 0.000 1.223 115 A HN 1.568 nan 8.150 nan 0.000 0.425 116 A N 4.490 127.411 122.820 0.169 0.000 2.488 116 A HA 0.617 4.936 4.320 -0.001 0.000 0.249 116 A C -2.161 175.434 177.584 0.019 0.000 1.083 116 A CA -0.995 51.113 52.037 0.118 0.000 0.768 116 A CB -0.453 18.592 19.000 0.074 0.000 1.017 116 A HN 0.573 nan 8.150 nan 0.000 0.496 117 P HA 0.162 nan 4.420 nan 0.000 0.276 117 P C -0.480 176.732 177.300 -0.145 0.000 1.230 117 P CA -0.116 62.900 63.100 -0.140 0.000 0.776 117 P CB 0.933 32.316 31.700 -0.529 0.000 0.888 118 S N 1.778 117.433 115.700 -0.076 0.000 2.422 118 S HA 0.242 4.712 4.470 -0.001 0.000 0.283 118 S C 0.405 174.750 174.600 -0.426 0.000 1.163 118 S CA -0.531 57.541 58.200 -0.214 0.000 1.054 118 S CB 0.017 63.226 63.200 0.015 0.000 0.967 118 S HN 0.189 nan 8.310 nan 0.000 0.499 119 V N 4.884 124.425 119.914 -0.622 0.000 2.567 119 V HA 0.605 4.724 4.120 -0.001 0.000 0.289 119 V C -0.455 175.077 176.094 -0.935 0.000 1.049 119 V CA -0.405 61.559 62.300 -0.560 0.000 0.969 119 V CB 0.476 32.078 31.823 -0.368 0.000 0.995 119 V HN 0.748 nan 8.190 nan 0.000 0.471 120 F N 3.420 123.290 119.950 -0.134 0.000 2.631 120 F HA 0.707 5.234 4.527 -0.001 0.000 0.308 120 F C -0.397 175.218 175.800 -0.308 0.000 1.097 120 F CA -0.581 57.272 58.000 -0.245 0.000 0.952 120 F CB 2.031 40.886 39.000 -0.243 0.000 1.307 120 F HN 0.365 nan 8.300 nan 0.000 0.450 121 I N 1.227 121.617 120.570 -0.299 0.000 2.828 121 I HA 0.701 4.871 4.170 -0.001 0.000 0.302 121 I C -1.904 173.846 176.117 -0.611 0.000 1.101 121 I CA -0.677 60.486 61.300 -0.229 0.000 1.031 121 I CB 2.014 40.014 38.000 -0.000 0.000 1.231 121 I HN 0.474 nan 8.210 nan 0.000 0.427 122 F N 6.233 126.165 119.950 -0.030 0.000 2.585 122 F HA 0.529 5.055 4.527 -0.001 0.000 0.319 122 F C -2.366 173.210 175.800 -0.374 0.000 1.165 122 F CA -1.804 56.091 58.000 -0.175 0.000 0.949 122 F CB 1.655 40.607 39.000 -0.081 0.000 1.218 122 F HN 0.201 nan 8.300 nan 0.000 0.453 123 P HA 0.274 nan 4.420 nan 0.000 0.277 123 P C -2.707 174.483 177.300 -0.184 0.000 1.240 123 P CA -1.804 60.963 63.100 -0.556 0.000 0.798 123 P CB 0.205 31.560 31.700 -0.576 0.000 0.979 124 P HA -0.002 nan 4.420 nan 0.000 0.263 124 P C 0.637 177.867 177.300 -0.116 0.000 1.195 124 P CA 0.386 63.343 63.100 -0.238 0.000 0.762 124 P CB 0.057 31.441 31.700 -0.527 0.000 0.799 125 S N 2.386 118.028 115.700 -0.096 0.000 2.611 125 S HA -0.035 4.434 4.470 -0.001 0.000 0.252 125 S C 0.997 175.577 174.600 -0.034 0.000 1.369 125 S CA 0.464 58.632 58.200 -0.054 0.000 0.975 125 S CB 0.278 63.440 63.200 -0.064 0.000 0.937 125 S HN 0.381 nan 8.310 nan 0.000 0.584 126 D N 0.075 120.469 120.400 -0.010 0.000 2.149 126 D HA 0.010 4.649 4.640 -0.001 0.000 0.206 126 D C 2.130 178.426 176.300 -0.006 0.000 0.967 126 D CA 1.420 55.424 54.000 0.007 0.000 0.848 126 D CB -0.076 40.735 40.800 0.019 0.000 0.998 126 D HN 0.796 nan 8.370 nan 0.000 0.474 127 E N 0.541 120.731 120.200 -0.016 0.000 2.130 127 E HA -0.292 4.057 4.350 -0.001 0.000 0.196 127 E C 1.954 178.537 176.600 -0.027 0.000 0.998 127 E CA 0.768 57.157 56.400 -0.019 0.000 0.806 127 E CB -0.295 29.390 29.700 -0.024 0.000 0.738 127 E HN 0.380 nan 8.360 nan 0.000 0.459 128 Q N 0.812 120.585 119.800 -0.044 0.000 2.119 128 Q HA -0.097 4.242 4.340 -0.001 0.000 0.201 128 Q C 2.223 178.190 176.000 -0.055 0.000 0.972 128 Q CA 0.795 56.562 55.803 -0.061 0.000 0.847 128 Q CB 0.012 28.695 28.738 -0.092 0.000 0.903 128 Q HN 0.342 nan 8.270 nan 0.000 0.433 129 L N 0.500 121.696 121.223 -0.045 0.000 2.633 129 L HA -0.132 4.207 4.340 -0.001 0.000 0.235 129 L C 1.968 178.846 176.870 0.013 0.000 1.163 129 L CA 0.635 55.468 54.840 -0.012 0.000 0.859 129 L CB 0.063 42.142 42.059 0.034 0.000 0.973 129 L HN 0.047 nan 8.230 nan 0.000 0.451 130 K N -0.835 119.565 120.400 0.000 0.000 2.141 130 K HA -0.021 4.298 4.320 -0.001 0.000 0.202 130 K C 2.217 178.817 176.600 -0.001 0.000 1.045 130 K CA 0.951 57.241 56.287 0.005 0.000 0.971 130 K CB 0.086 32.587 32.500 0.002 0.000 0.795 130 K HN 0.188 nan 8.250 nan 0.000 0.459 131 S N -0.612 115.081 115.700 -0.012 0.000 2.500 131 S HA -0.023 4.447 4.470 -0.001 0.000 0.239 131 S C 1.451 176.044 174.600 -0.011 0.000 0.989 131 S CA 1.089 59.281 58.200 -0.014 0.000 0.951 131 S CB -0.303 62.883 63.200 -0.024 0.000 0.759 131 S HN 0.469 nan 8.310 nan 0.000 0.523 132 G N -0.117 108.678 108.800 -0.007 0.000 2.176 132 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.232 132 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.232 132 G C 0.132 175.027 174.900 -0.008 0.000 0.986 132 G CA 0.142 45.243 45.100 0.001 0.000 0.643 132 G HN 1.016 nan 8.290 nan 0.000 0.522 133 T N -1.084 113.449 114.554 -0.035 0.000 2.930 133 T HA 0.890 5.239 4.350 -0.001 0.000 0.290 133 T C -0.271 174.358 174.700 -0.119 0.000 1.052 133 T CA -0.014 62.049 62.100 -0.061 0.000 1.017 133 T CB 2.477 71.307 68.868 -0.062 0.000 1.137 133 T HN 1.711 nan 8.240 nan 0.000 0.511 134 A N 1.432 124.149 122.820 -0.173 0.000 2.402 134 A HA 0.718 5.037 4.320 -0.001 0.000 0.291 134 A C -0.338 177.069 177.584 -0.296 0.000 1.051 134 A CA -0.926 50.918 52.037 -0.322 0.000 0.716 134 A CB 1.158 19.819 19.000 -0.565 0.000 1.223 134 A HN 1.026 nan 8.150 nan 0.000 0.425 135 S N 1.262 116.798 115.700 -0.272 0.000 2.640 135 S HA 0.599 5.069 4.470 -0.001 0.000 0.320 135 S C -0.542 173.933 174.600 -0.207 0.000 1.097 135 S CA -0.648 57.419 58.200 -0.222 0.000 1.092 135 S CB 1.044 64.157 63.200 -0.145 0.000 0.988 135 S HN 0.843 nan 8.310 nan 0.000 0.470 136 V N 3.445 123.209 119.914 -0.251 0.000 2.364 136 V HA 0.394 4.513 4.120 -0.001 0.000 0.272 136 V C 0.014 176.176 176.094 0.112 0.000 1.036 136 V CA -0.725 61.506 62.300 -0.114 0.000 0.880 136 V CB 0.821 32.530 31.823 -0.190 0.000 0.991 136 V HN 0.784 nan 8.190 nan 0.000 0.460 137 V N 3.919 123.993 119.914 0.268 0.000 2.481 137 V HA 0.369 4.488 4.120 -0.001 0.000 0.286 137 V C 0.110 176.504 176.094 0.500 0.000 1.042 137 V CA -0.438 62.097 62.300 0.392 0.000 0.928 137 V CB 1.647 33.640 31.823 0.283 0.000 0.986 137 V HN 1.004 nan 8.190 nan 0.000 0.462 138 c N 7.240 126.097 118.600 0.427 0.000 2.321 138 c HA 0.635 5.204 4.570 -0.001 0.000 0.323 138 c C -0.326 173.865 174.090 0.167 0.000 1.191 138 c CA -0.644 55.798 56.329 0.188 0.000 1.455 138 c CB -0.137 42.291 42.510 -0.136 0.000 2.083 138 c HN 0.840 nan 8.230 nan 0.000 0.442 139 L N 5.330 126.701 121.223 0.246 0.000 2.453 139 L HA 0.627 4.967 4.340 -0.001 0.000 0.261 139 L C -0.548 176.416 176.870 0.157 0.000 1.179 139 L CA 0.156 55.162 54.840 0.277 0.000 0.813 139 L CB 1.070 43.405 42.059 0.460 0.000 1.110 139 L HN 0.669 nan 8.230 nan 0.000 0.466 140 L N 4.094 125.405 121.223 0.146 0.000 2.492 140 L HA 0.387 4.726 4.340 -0.001 0.000 0.259 140 L C -0.503 176.495 176.870 0.213 0.000 1.229 140 L CA -0.065 54.776 54.840 0.002 0.000 0.903 140 L CB 0.788 42.699 42.059 -0.248 0.000 1.114 140 L HN 0.596 nan 8.230 nan 0.000 0.494 141 N N 0.977 119.834 118.700 0.262 0.000 2.444 141 N HA 0.129 4.869 4.740 -0.001 0.000 0.255 141 N C -0.135 175.580 175.510 0.342 0.000 1.255 141 N CA 0.021 53.258 53.050 0.311 0.000 0.933 141 N CB 0.398 39.083 38.487 0.330 0.000 1.143 141 N HN 0.426 nan 8.380 nan 0.000 0.453 142 N N 0.662 119.511 118.700 0.247 0.000 2.931 142 N HA -0.216 4.523 4.740 -0.001 0.000 0.311 142 N C -1.202 174.434 175.510 0.211 0.000 1.118 142 N CA 0.605 53.744 53.050 0.149 0.000 0.785 142 N CB -1.173 37.364 38.487 0.084 0.000 1.002 142 N HN 0.392 nan 8.380 nan 0.000 0.603 143 F N -0.478 119.498 119.950 0.043 0.000 2.613 143 F HA 0.788 5.314 4.527 -0.001 0.000 0.314 143 F C -0.911 175.010 175.800 0.201 0.000 1.075 143 F CA -1.558 56.447 58.000 0.007 0.000 0.945 143 F CB 1.507 40.337 39.000 -0.285 0.000 1.310 143 F HN 0.141 nan 8.300 nan 0.000 0.467 144 Y N 2.088 122.534 120.300 0.243 0.000 2.482 144 Y HA 0.556 5.105 4.550 -0.001 0.000 0.334 144 Y C -2.812 173.353 175.900 0.441 0.000 1.091 144 Y CA -2.108 56.133 58.100 0.237 0.000 1.027 144 Y CB 2.653 41.156 38.460 0.071 0.000 1.306 144 Y HN 0.436 nan 8.280 nan 0.000 0.446 145 P HA 0.164 nan 4.420 nan 0.000 0.317 145 P C 0.155 177.402 177.300 -0.088 0.000 1.316 145 P CA 0.137 62.897 63.100 -0.566 0.000 0.744 145 P CB 0.619 32.113 31.700 -0.342 0.000 1.521 146 R N -0.696 119.697 120.500 -0.179 0.000 2.223 146 R HA 0.034 4.373 4.340 -0.001 0.000 0.198 146 R C -0.058 176.328 176.300 0.143 0.000 0.984 146 R CA 0.419 56.404 56.100 -0.191 0.000 1.018 146 R CB -0.074 29.850 30.300 -0.626 0.000 0.945 146 R HN 0.414 nan 8.270 nan 0.000 0.479 147 E N 0.847 121.104 120.200 0.095 0.000 2.292 147 E HA 0.233 4.582 4.350 -0.001 0.000 0.265 147 E C -0.738 175.980 176.600 0.197 0.000 1.093 147 E CA 0.111 56.567 56.400 0.094 0.000 0.922 147 E CB 1.415 31.119 29.700 0.007 0.000 1.001 147 E HN 0.335 nan 8.360 nan 0.000 0.444 148 A N 3.663 126.575 122.820 0.154 0.000 2.529 148 A HA 0.801 5.121 4.320 -0.001 0.000 0.296 148 A C -1.221 176.370 177.584 0.011 0.000 1.205 148 A CA -0.875 51.226 52.037 0.107 0.000 0.671 148 A CB 1.809 20.790 19.000 -0.031 0.000 1.301 148 A HN 0.406 nan 8.150 nan 0.000 0.450 149 K N 0.440 120.817 120.400 -0.039 0.000 2.651 149 K HA 0.527 4.846 4.320 -0.001 0.000 0.259 149 K C -2.023 174.523 176.600 -0.090 0.000 1.017 149 K CA -0.358 55.902 56.287 -0.045 0.000 0.897 149 K CB 1.741 34.225 32.500 -0.027 0.000 1.262 149 K HN 0.545 nan 8.250 nan 0.000 0.460 150 V N 3.548 123.401 119.914 -0.101 0.000 2.481 150 V HA 0.351 4.470 4.120 -0.001 0.000 0.286 150 V C -0.331 175.669 176.094 -0.157 0.000 1.042 150 V CA -0.547 61.645 62.300 -0.181 0.000 0.928 150 V CB 1.440 33.131 31.823 -0.220 0.000 0.986 150 V HN 0.744 nan 8.190 nan 0.000 0.462 151 Q N 2.990 122.663 119.800 -0.212 0.000 2.327 151 Q HA 0.389 4.728 4.340 -0.001 0.000 0.270 151 Q C -1.617 174.293 176.000 -0.150 0.000 1.022 151 Q CA -0.339 55.398 55.803 -0.109 0.000 0.773 151 Q CB 1.462 30.165 28.738 -0.058 0.000 1.251 151 Q HN 0.738 nan 8.270 nan 0.000 0.457 152 W N 4.014 125.329 121.300 0.025 0.000 2.322 152 W HA 0.370 5.029 4.660 -0.001 0.000 0.307 152 W C -0.046 176.493 176.519 0.034 0.000 1.220 152 W CA -0.472 56.899 57.345 0.044 0.000 1.210 152 W CB 1.013 30.504 29.460 0.050 0.000 1.223 152 W HN 0.163 nan 8.180 nan 0.000 0.511 153 K N 4.368 124.950 120.400 0.304 0.000 2.572 153 K HA 0.343 4.663 4.320 -0.001 0.000 0.244 153 K C -1.088 175.602 176.600 0.149 0.000 0.965 153 K CA -0.784 55.601 56.287 0.164 0.000 0.943 153 K CB 1.598 34.140 32.500 0.071 0.000 1.154 153 K HN 0.177 nan 8.250 nan 0.000 0.447 154 V N 2.670 122.639 119.914 0.092 0.000 2.432 154 V HA 0.064 4.183 4.120 -0.001 0.000 0.275 154 V C 0.246 176.272 176.094 -0.113 0.000 1.043 154 V CA -0.448 61.828 62.300 -0.039 0.000 0.925 154 V CB 0.747 32.495 31.823 -0.125 0.000 0.985 154 V HN 0.761 nan 8.190 nan 0.000 0.466 155 D N 3.655 123.945 120.400 -0.183 0.000 2.735 155 D HA -0.212 4.428 4.640 -0.001 0.000 0.235 155 D C 0.571 176.836 176.300 -0.059 0.000 1.175 155 D CA 1.475 55.407 54.000 -0.114 0.000 0.683 155 D CB -0.832 39.947 40.800 -0.035 0.000 1.008 155 D HN 0.988 nan 8.370 nan 0.000 0.416 156 N N -1.184 117.483 118.700 -0.055 0.000 1.243 156 N HA -0.369 4.370 4.740 -0.001 0.000 0.121 156 N C 1.343 176.848 175.510 -0.009 0.000 0.850 156 N CA 2.745 55.778 53.050 -0.028 0.000 0.883 156 N CB -1.224 37.246 38.487 -0.028 0.000 1.027 156 N HN 0.331 nan 8.380 nan 0.000 0.616 157 A N -0.468 122.349 122.820 -0.006 0.000 2.054 157 A HA -0.202 4.117 4.320 -0.001 0.000 0.225 157 A C 1.013 178.604 177.584 0.010 0.000 1.209 157 A CA 2.220 54.258 52.037 0.002 0.000 0.678 157 A CB -1.262 17.738 19.000 0.000 0.000 0.823 157 A HN 0.421 nan 8.150 nan 0.000 0.484 158 L N 1.031 122.258 121.223 0.007 0.000 2.449 158 L HA 0.105 4.445 4.340 -0.001 0.000 0.266 158 L C 0.239 177.124 176.870 0.026 0.000 1.321 158 L CA -0.286 54.561 54.840 0.010 0.000 1.194 158 L CB -1.008 41.050 42.059 -0.002 0.000 1.384 158 L HN 0.587 nan 8.230 nan 0.000 0.438 159 Q N 0.903 120.728 119.800 0.042 0.000 2.296 159 Q HA 0.429 4.768 4.340 -0.001 0.000 0.257 159 Q C -0.102 175.943 176.000 0.076 0.000 0.942 159 Q CA -0.497 55.352 55.803 0.077 0.000 0.939 159 Q CB 1.517 30.296 28.738 0.068 0.000 1.198 159 Q HN 0.437 nan 8.270 nan 0.000 0.429 160 S N 1.863 117.623 115.700 0.100 0.000 2.598 160 S HA 0.741 5.210 4.470 -0.001 0.000 0.267 160 S C 0.585 175.236 174.600 0.084 0.000 1.189 160 S CA -0.462 57.779 58.200 0.068 0.000 1.010 160 S CB 0.574 63.792 63.200 0.031 0.000 1.084 160 S HN 0.908 nan 8.310 nan 0.000 0.541 161 G N 1.336 110.168 108.800 0.053 0.000 5.233 161 G HA2 0.252 4.211 3.960 -0.001 0.000 0.203 161 G HA3 0.252 4.211 3.960 -0.001 0.000 0.203 161 G C -0.545 174.372 174.900 0.028 0.000 0.734 161 G CA -0.619 44.515 45.100 0.057 0.000 0.662 161 G HN 0.603 nan 8.290 nan 0.000 0.468 162 N N -0.019 118.680 118.700 -0.001 0.000 2.723 162 N HA 0.259 4.999 4.740 -0.001 0.000 0.290 162 N C -0.302 175.163 175.510 -0.074 0.000 1.882 162 N CA -0.249 52.780 53.050 -0.035 0.000 0.851 162 N CB 0.744 39.198 38.487 -0.055 0.000 1.234 162 N HN 0.236 nan 8.380 nan 0.000 0.491 163 S N -0.357 115.334 115.700 -0.014 0.000 2.671 163 S HA 0.570 5.039 4.470 -0.001 0.000 0.299 163 S C -0.789 173.839 174.600 0.046 0.000 1.116 163 S CA -0.709 57.490 58.200 -0.002 0.000 0.912 163 S CB 2.592 65.869 63.200 0.128 0.000 1.130 163 S HN 0.197 nan 8.310 nan 0.000 0.501 164 Q N 0.575 120.413 119.800 0.062 0.000 2.292 164 Q HA 0.422 4.761 4.340 -0.001 0.000 0.270 164 Q C -1.420 174.632 176.000 0.088 0.000 1.024 164 Q CA -0.312 55.526 55.803 0.059 0.000 0.768 164 Q CB 2.569 31.325 28.738 0.030 0.000 1.250 164 Q HN 0.743 nan 8.270 nan 0.000 0.447 165 E N 0.753 121.002 120.200 0.083 0.000 2.283 165 E HA 0.418 4.767 4.350 -0.001 0.000 0.271 165 E C -0.946 175.696 176.600 0.070 0.000 1.031 165 E CA -0.088 56.365 56.400 0.087 0.000 0.868 165 E CB 1.377 31.123 29.700 0.077 0.000 1.094 165 E HN 0.318 nan 8.360 nan 0.000 0.401 166 S N 2.003 117.750 115.700 0.079 0.000 2.680 166 S HA 0.339 4.808 4.470 -0.001 0.000 0.262 166 S C -1.441 173.211 174.600 0.086 0.000 1.138 166 S CA -0.729 57.513 58.200 0.070 0.000 1.072 166 S CB 0.410 63.649 63.200 0.066 0.000 1.097 166 S HN 0.251 nan 8.310 nan 0.000 0.468 167 V N 3.409 123.365 119.914 0.070 0.000 2.617 167 V HA 0.582 4.702 4.120 -0.001 0.000 0.298 167 V C 1.026 177.168 176.094 0.080 0.000 1.048 167 V CA -0.664 61.684 62.300 0.080 0.000 0.964 167 V CB 1.672 33.498 31.823 0.006 0.000 1.004 167 V HN 0.768 nan 8.190 nan 0.000 0.466 168 T N 2.235 116.866 114.554 0.129 0.000 2.918 168 T HA 0.270 4.619 4.350 -0.001 0.000 0.283 168 T C 0.096 174.930 174.700 0.222 0.000 1.001 168 T CA -0.495 61.691 62.100 0.142 0.000 1.041 168 T CB 0.799 69.748 68.868 0.135 0.000 1.028 168 T HN 0.777 nan 8.240 nan 0.000 0.511 169 E N 1.548 121.854 120.200 0.177 0.000 2.397 169 E HA 0.096 4.446 4.350 -0.001 0.000 0.254 169 E C 0.065 176.780 176.600 0.192 0.000 1.231 169 E CA -0.206 56.331 56.400 0.227 0.000 0.954 169 E CB 0.392 30.165 29.700 0.121 0.000 1.024 169 E HN 0.604 nan 8.360 nan 0.000 0.481 170 Q N 1.002 120.867 119.800 0.109 0.000 2.330 170 Q HA -0.044 4.296 4.340 -0.001 0.000 0.279 170 Q C -0.697 175.191 176.000 -0.187 0.000 1.024 170 Q CA 0.181 55.790 55.803 -0.324 0.000 0.900 170 Q CB 0.516 29.101 28.738 -0.254 0.000 1.221 170 Q HN 0.262 nan 8.270 nan 0.000 0.396 171 D N 0.493 120.751 120.400 -0.236 0.000 2.423 171 D HA -0.022 4.618 4.640 -0.001 0.000 0.238 171 D C 0.153 176.387 176.300 -0.110 0.000 1.142 171 D CA 0.305 54.226 54.000 -0.132 0.000 0.884 171 D CB 0.807 41.531 40.800 -0.126 0.000 1.199 171 D HN 0.555 nan 8.370 nan 0.000 0.438 172 S N 1.723 117.384 115.700 -0.065 0.000 2.786 172 S HA 0.073 4.542 4.470 -0.001 0.000 0.223 172 S C 0.969 175.538 174.600 -0.052 0.000 0.956 172 S CA -0.039 58.132 58.200 -0.049 0.000 0.961 172 S CB 0.198 63.385 63.200 -0.021 0.000 0.784 172 S HN 0.455 nan 8.310 nan 0.000 0.519 173 K N 0.969 121.326 120.400 -0.071 0.000 2.929 173 K HA 0.087 4.406 4.320 -0.001 0.000 0.188 173 K C -0.408 176.141 176.600 -0.084 0.000 1.654 173 K CA 0.995 57.243 56.287 -0.065 0.000 1.349 173 K CB 0.290 32.764 32.500 -0.044 0.000 1.879 173 K HN 0.322 nan 8.250 nan 0.000 0.626 174 D N -0.475 119.866 120.400 -0.099 0.000 2.501 174 D HA 0.155 4.794 4.640 -0.001 0.000 0.224 174 D C -0.626 175.575 176.300 -0.165 0.000 1.202 174 D CA 0.346 54.278 54.000 -0.113 0.000 0.829 174 D CB 0.316 41.069 40.800 -0.080 0.000 1.023 174 D HN 0.036 nan 8.370 nan 0.000 0.499 175 S N -0.740 114.841 115.700 -0.198 0.000 3.425 175 S HA -0.226 4.243 4.470 -0.001 0.000 0.377 175 S C 0.558 174.960 174.600 -0.330 0.000 0.989 175 S CA 1.098 59.134 58.200 -0.273 0.000 1.183 175 S CB -2.825 60.209 63.200 -0.277 0.000 0.908 175 S HN 0.646 nan 8.310 nan 0.000 0.472 176 T N -1.088 113.273 114.554 -0.321 0.000 2.910 176 T HA 0.755 5.104 4.350 -0.001 0.000 0.279 176 T C -0.296 174.049 174.700 -0.591 0.000 0.989 176 T CA -0.649 61.247 62.100 -0.339 0.000 0.968 176 T CB 0.673 69.454 68.868 -0.145 0.000 1.135 176 T HN 0.199 nan 8.240 nan 0.000 0.562 177 Y N -0.666 119.402 120.300 -0.387 0.000 2.602 177 Y HA 0.650 5.200 4.550 -0.001 0.000 0.342 177 Y C 0.024 175.687 175.900 -0.394 0.000 1.029 177 Y CA -1.153 56.639 58.100 -0.514 0.000 1.080 177 Y CB 2.469 40.417 38.460 -0.854 0.000 1.284 177 Y HN 0.690 nan 8.280 nan 0.000 0.485 178 S N 2.114 117.921 115.700 0.179 0.000 2.571 178 S HA 0.686 5.156 4.470 -0.001 0.000 0.284 178 S C -1.661 173.185 174.600 0.411 0.000 1.128 178 S CA -0.681 57.757 58.200 0.396 0.000 0.970 178 S CB 1.685 65.023 63.200 0.230 0.000 1.039 178 S HN 0.584 nan 8.310 nan 0.000 0.485 179 L N 2.765 124.258 121.223 0.450 0.000 2.401 179 L HA 0.869 5.209 4.340 -0.001 0.000 0.266 179 L C -0.948 176.019 176.870 0.162 0.000 0.991 179 L CA -0.225 54.770 54.840 0.259 0.000 0.818 179 L CB 1.964 44.164 42.059 0.235 0.000 1.321 179 L HN 0.774 nan 8.230 nan 0.000 0.413 180 S N 2.166 117.952 115.700 0.142 0.000 2.733 180 S HA 0.514 4.983 4.470 -0.001 0.000 0.294 180 S C -0.840 173.855 174.600 0.158 0.000 1.149 180 S CA -0.571 57.719 58.200 0.149 0.000 1.034 180 S CB 1.622 64.912 63.200 0.150 0.000 1.015 180 S HN 0.635 nan 8.310 nan 0.000 0.486 181 S N 2.234 118.056 115.700 0.202 0.000 2.578 181 S HA 0.772 5.242 4.470 -0.001 0.000 0.283 181 S C -0.544 174.295 174.600 0.397 0.000 1.195 181 S CA -0.226 58.148 58.200 0.291 0.000 1.050 181 S CB 0.990 64.402 63.200 0.354 0.000 1.012 181 S HN 0.827 nan 8.310 nan 0.000 0.511 182 T N 4.229 118.942 114.554 0.265 0.000 2.881 182 T HA 0.396 4.746 4.350 -0.001 0.000 0.291 182 T C -1.063 173.562 174.700 -0.124 0.000 0.990 182 T CA -0.399 61.766 62.100 0.109 0.000 0.976 182 T CB 1.069 69.963 68.868 0.043 0.000 0.970 182 T HN 0.535 nan 8.240 nan 0.000 0.438 183 L N 4.048 124.988 121.223 -0.471 0.000 2.262 183 L HA 0.568 4.907 4.340 -0.001 0.000 0.288 183 L C -0.285 176.334 176.870 -0.419 0.000 1.035 183 L CA 0.150 54.585 54.840 -0.674 0.000 0.820 183 L CB 0.771 41.980 42.059 -1.418 0.000 1.204 183 L HN 0.573 nan 8.230 nan 0.000 0.424 184 T N 7.056 121.453 114.554 -0.263 0.000 2.771 184 T HA 0.635 4.984 4.350 -0.001 0.000 0.281 184 T C -0.649 173.962 174.700 -0.149 0.000 0.982 184 T CA -0.411 61.575 62.100 -0.190 0.000 0.978 184 T CB 0.825 69.617 68.868 -0.125 0.000 0.930 184 T HN 0.599 nan 8.240 nan 0.000 0.447 185 L N 0.230 121.374 121.223 -0.132 0.000 2.472 185 L HA 0.751 5.090 4.340 -0.001 0.000 0.260 185 L C -0.040 176.819 176.870 -0.019 0.000 0.963 185 L CA -1.234 53.573 54.840 -0.055 0.000 0.829 185 L CB 2.004 44.050 42.059 -0.022 0.000 1.348 185 L HN 0.601 nan 8.230 nan 0.000 0.408 186 S N 0.765 116.475 115.700 0.017 0.000 2.558 186 S HA -0.024 4.446 4.470 -0.001 0.000 0.287 186 S C 0.988 175.639 174.600 0.085 0.000 1.321 186 S CA 0.251 58.471 58.200 0.034 0.000 1.048 186 S CB 1.074 64.298 63.200 0.040 0.000 0.844 186 S HN 0.983 nan 8.310 nan 0.000 0.512 187 K N 2.186 122.631 120.400 0.075 0.000 2.059 187 K HA -0.276 4.044 4.320 -0.001 0.000 0.212 187 K C 2.191 178.904 176.600 0.188 0.000 1.050 187 K CA 1.739 58.110 56.287 0.140 0.000 0.927 187 K CB -0.904 31.652 32.500 0.093 0.000 0.714 187 K HN 0.784 nan 8.250 nan 0.000 0.447 188 A N 1.264 124.154 122.820 0.117 0.000 1.883 188 A HA -0.220 4.100 4.320 -0.001 0.000 0.217 188 A C 1.769 179.423 177.584 0.118 0.000 1.186 188 A CA 2.225 54.317 52.037 0.093 0.000 0.624 188 A CB -0.852 18.183 19.000 0.058 0.000 0.822 188 A HN 0.520 nan 8.150 nan 0.000 0.444 189 D N -2.295 118.195 120.400 0.150 0.000 2.218 189 D HA -0.125 4.514 4.640 -0.001 0.000 0.204 189 D C 1.588 178.105 176.300 0.362 0.000 0.976 189 D CA 1.257 55.388 54.000 0.219 0.000 0.853 189 D CB -0.222 40.688 40.800 0.184 0.000 0.939 189 D HN 0.595 nan 8.370 nan 0.000 0.481 190 Y N 1.600 122.007 120.300 0.178 0.000 2.153 190 Y HA -0.003 4.547 4.550 -0.001 0.000 0.289 190 Y C 0.390 176.455 175.900 0.275 0.000 1.127 190 Y CA 1.063 59.304 58.100 0.236 0.000 1.131 190 Y CB -0.138 38.380 38.460 0.097 0.000 0.995 190 Y HN -0.104 nan 8.280 nan 0.000 0.505 191 E N 1.244 121.489 120.200 0.074 0.000 1.999 191 E HA 0.092 4.442 4.350 -0.001 0.000 0.296 191 E C 0.362 176.916 176.600 -0.078 0.000 1.187 191 E CA 0.145 56.505 56.400 -0.068 0.000 1.229 191 E CB 0.096 29.805 29.700 0.015 0.000 1.131 191 E HN 0.340 nan 8.360 nan 0.000 0.478 192 K N 0.128 120.434 120.400 -0.155 0.000 2.473 192 K HA 0.092 4.411 4.320 -0.001 0.000 0.183 192 K C -0.567 175.650 176.600 -0.639 0.000 1.854 192 K CA 0.005 56.069 56.287 -0.371 0.000 1.084 192 K CB 0.593 32.833 32.500 -0.433 0.000 1.684 192 K HN 0.256 nan 8.250 nan 0.000 0.565 193 H N -1.288 117.706 119.070 -0.128 0.000 2.864 193 H HA 0.426 4.982 4.556 -0.001 0.000 0.354 193 H C 0.180 175.264 175.328 -0.406 0.000 1.208 193 H CA -0.859 55.033 56.048 -0.259 0.000 1.191 193 H CB 2.029 31.609 29.762 -0.304 0.000 1.889 193 H HN -0.157 nan 8.280 nan 0.000 0.574 194 K N -0.062 120.114 120.400 -0.374 0.000 2.485 194 K HA 0.296 4.615 4.320 -0.001 0.000 0.200 194 K C -0.626 175.633 176.600 -0.568 0.000 1.352 194 K CA 0.250 56.303 56.287 -0.391 0.000 0.953 194 K CB 1.108 33.478 32.500 -0.217 0.000 1.387 194 K HN 0.257 nan 8.250 nan 0.000 0.512 195 V N 2.976 122.558 119.914 -0.554 0.000 2.364 195 V HA 0.259 4.378 4.120 -0.001 0.000 0.272 195 V C -1.338 174.396 176.094 -0.599 0.000 1.036 195 V CA -0.412 61.599 62.300 -0.481 0.000 0.880 195 V CB 0.666 32.343 31.823 -0.244 0.000 0.991 195 V HN 0.134 nan 8.190 nan 0.000 0.460 196 Y N 3.607 123.670 120.300 -0.394 0.000 2.376 196 Y HA 0.732 5.282 4.550 -0.001 0.000 0.326 196 Y C 0.357 176.295 175.900 0.062 0.000 0.970 196 Y CA -0.497 57.502 58.100 -0.168 0.000 1.248 196 Y CB 1.713 40.015 38.460 -0.263 0.000 1.117 196 Y HN 0.682 nan 8.280 nan 0.000 0.476 197 A N 1.614 124.596 122.820 0.270 0.000 2.356 197 A HA 0.732 5.052 4.320 -0.001 0.000 0.323 197 A C -1.047 176.546 177.584 0.015 0.000 1.119 197 A CA -0.773 51.354 52.037 0.150 0.000 0.790 197 A CB 1.059 20.083 19.000 0.040 0.000 1.273 197 A HN 0.872 nan 8.150 nan 0.000 0.452 198 c N 2.061 120.517 118.600 -0.239 0.000 2.321 198 c HA 0.624 5.193 4.570 -0.001 0.000 0.323 198 c C -0.215 173.656 174.090 -0.366 0.000 1.191 198 c CA -0.480 55.473 56.329 -0.627 0.000 1.455 198 c CB -0.608 41.313 42.510 -0.983 0.000 2.083 198 c HN 0.901 nan 8.230 nan 0.000 0.442 199 E N 4.393 124.422 120.200 -0.285 0.000 2.194 199 E HA 0.482 4.831 4.350 -0.001 0.000 0.284 199 E C -0.644 175.838 176.600 -0.197 0.000 1.035 199 E CA -0.146 56.141 56.400 -0.187 0.000 0.836 199 E CB 1.191 30.821 29.700 -0.117 0.000 1.070 199 E HN 0.727 nan 8.360 nan 0.000 0.401 200 V N 3.526 123.332 119.914 -0.179 0.000 2.612 200 V HA 0.373 4.493 4.120 -0.001 0.000 0.301 200 V C 0.083 176.112 176.094 -0.108 0.000 1.046 200 V CA -0.617 61.581 62.300 -0.170 0.000 0.946 200 V CB 1.965 33.662 31.823 -0.210 0.000 1.003 200 V HN 0.691 nan 8.190 nan 0.000 0.459 201 T N 2.883 117.389 114.554 -0.080 0.000 2.906 201 T HA 0.508 4.858 4.350 -0.001 0.000 0.302 201 T C -1.166 173.552 174.700 0.030 0.000 1.002 201 T CA -0.312 61.769 62.100 -0.032 0.000 0.988 201 T CB 0.346 69.193 68.868 -0.035 0.000 0.972 201 T HN 0.853 nan 8.240 nan 0.000 0.447 202 H N 1.036 120.060 119.070 -0.077 0.000 2.851 202 H HA 0.370 4.926 4.556 -0.001 0.000 0.372 202 H C 1.014 176.338 175.328 -0.007 0.000 1.158 202 H CA -0.528 55.493 56.048 -0.046 0.000 1.159 202 H CB 1.701 31.421 29.762 -0.070 0.000 1.757 202 H HN 0.412 nan 8.280 nan 0.000 0.546 203 Q N 2.244 121.754 119.800 -0.483 0.000 2.096 203 Q HA -0.113 4.227 4.340 -0.001 0.000 0.204 203 Q C 1.713 177.674 176.000 -0.065 0.000 0.982 203 Q CA 1.608 57.265 55.803 -0.244 0.000 0.850 203 Q CB -0.113 28.464 28.738 -0.269 0.000 0.901 203 Q HN 0.929 nan 8.270 nan 0.000 0.422 204 G N 0.350 109.196 108.800 0.076 0.000 2.509 204 G HA2 -0.062 3.898 3.960 -0.001 0.000 0.218 204 G HA3 -0.062 3.898 3.960 -0.001 0.000 0.218 204 G C 0.601 175.587 174.900 0.142 0.000 1.124 204 G CA 0.095 45.327 45.100 0.219 0.000 0.776 204 G HN 0.109 nan 8.290 nan 0.000 0.547 205 L N 1.682 122.979 121.223 0.123 0.000 2.276 205 L HA 0.171 4.511 4.340 -0.001 0.000 0.286 205 L C 1.711 178.594 176.870 0.022 0.000 1.061 205 L CA -0.571 54.303 54.840 0.056 0.000 0.807 205 L CB 1.732 43.816 42.059 0.042 0.000 1.177 205 L HN 0.155 nan 8.230 nan 0.000 0.429 206 S N 1.151 116.857 115.700 0.011 0.000 2.370 206 S HA -0.122 4.347 4.470 -0.001 0.000 0.226 206 S C 0.840 175.437 174.600 -0.006 0.000 1.033 206 S CA 0.875 59.076 58.200 0.002 0.000 1.011 206 S CB -0.065 63.135 63.200 -0.001 0.000 0.852 206 S HN 0.631 nan 8.310 nan 0.000 0.457 207 S N 0.963 116.656 115.700 -0.011 0.000 2.546 207 S HA 0.553 5.022 4.470 -0.001 0.000 0.274 207 S C -3.249 171.335 174.600 -0.027 0.000 1.121 207 S CA -1.708 56.481 58.200 -0.018 0.000 0.887 207 S CB 1.043 64.231 63.200 -0.019 0.000 1.094 207 S HN -0.058 nan 8.310 nan 0.000 0.474 208 P HA 0.043 nan 4.420 nan 0.000 0.259 208 P C -0.686 176.579 177.300 -0.059 0.000 1.163 208 P CA 0.041 63.114 63.100 -0.045 0.000 0.760 208 P CB 0.164 31.837 31.700 -0.044 0.000 0.762 209 V N 4.138 124.005 119.914 -0.079 0.000 3.170 209 V HA 0.486 4.606 4.120 -0.001 0.000 0.309 209 V C 0.648 176.676 176.094 -0.110 0.000 1.071 209 V CA 0.139 62.382 62.300 -0.096 0.000 1.063 209 V CB 1.590 33.339 31.823 -0.123 0.000 1.123 209 V HN 0.556 nan 8.190 nan 0.000 0.464 210 T N 2.465 116.955 114.554 -0.107 0.000 2.956 210 T HA 0.479 4.828 4.350 -0.001 0.000 0.312 210 T C -1.109 173.534 174.700 -0.095 0.000 1.151 210 T CA -0.850 61.187 62.100 -0.104 0.000 1.024 210 T CB 1.643 70.468 68.868 -0.071 0.000 1.140 210 T HN 0.441 nan 8.240 nan 0.000 0.473 211 K N 2.615 122.961 120.400 -0.091 0.000 2.640 211 K HA 0.588 4.907 4.320 -0.001 0.000 0.245 211 K C -0.655 175.980 176.600 0.059 0.000 0.962 211 K CA -0.570 55.690 56.287 -0.045 0.000 0.896 211 K CB 1.725 34.166 32.500 -0.100 0.000 1.147 211 K HN 0.839 nan 8.250 nan 0.000 0.445 212 S N 1.776 117.538 115.700 0.105 0.000 2.638 212 S HA 0.869 5.339 4.470 -0.001 0.000 0.302 212 S C -0.304 174.475 174.600 0.298 0.000 1.096 212 S CA -0.726 57.589 58.200 0.193 0.000 0.953 212 S CB 1.420 64.656 63.200 0.061 0.000 1.107 212 S HN 0.382 nan 8.310 nan 0.000 0.503 213 F N -0.665 119.366 119.950 0.136 0.000 2.726 213 F HA 0.860 5.386 4.527 -0.001 0.000 0.324 213 F C -0.906 174.980 175.800 0.143 0.000 1.140 213 F CA -1.126 56.953 58.000 0.133 0.000 0.964 213 F CB 0.440 39.539 39.000 0.165 0.000 1.399 213 F HN 0.547 nan 8.300 nan 0.000 0.491 214 N N 0.000 118.798 118.700 0.163 0.000 1.763 214 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 214 N CA 0.000 53.050 53.050 0.001 0.000 0.885 214 N CB 0.000 38.494 38.487 0.011 0.000 1.341 214 N HN 0.000 nan 8.380 nan 0.000 0.667