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 3dvn_1_L DATA FIRST_RESID 5 DATA SEQUENCE TQSPSSLSAS VGDRVTITcR ASQSVSSAVA WYQQKPGKAP KLLIYSASSL DATA SEQUENCE YSGVPSRFSG SRSGTDFTLT ISSLQPEDFA TYYcQQYSSY SSLFTFGQGT DATA SEQUENCE KVEIKRTVAA PSVFIFPPSD EQLKSGTASV VcLLNNFYPR EAKVQWKVDN DATA SEQUENCE ALQSGNSQES VTEQDSKDST YSLSSTLTLS KADYEKHKVY AcEVTHQGLS DATA SEQUENCE SPVTKSFNRG EC 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.731 174.700 0.051 0.000 1.109 5 T CA 0.000 62.128 62.100 0.046 0.000 1.349 5 T CB 0.000 68.896 68.868 0.047 0.000 0.612 6 Q N 1.251 121.090 119.800 0.066 0.000 2.397 6 Q HA 0.826 5.165 4.340 -0.001 0.000 0.275 6 Q C -0.411 175.633 176.000 0.074 0.000 1.090 6 Q CA -0.669 55.172 55.803 0.064 0.000 0.809 6 Q CB 1.614 30.390 28.738 0.063 0.000 1.362 6 Q HN 0.299 nan 8.270 nan 0.000 0.431 7 S N 3.222 118.959 115.700 0.062 0.000 2.563 7 S HA 0.213 4.682 4.470 -0.001 0.000 0.294 7 S C -1.786 172.852 174.600 0.065 0.000 1.279 7 S CA -0.759 57.478 58.200 0.061 0.000 1.069 7 S CB -0.618 62.612 63.200 0.050 0.000 0.828 7 S HN 0.500 nan 8.310 nan 0.000 0.497 8 P HA 0.168 nan 4.420 nan 0.000 0.268 8 P C 0.029 177.355 177.300 0.043 0.000 1.205 8 P CA -0.227 62.899 63.100 0.043 0.000 0.771 8 P CB 0.862 32.570 31.700 0.013 0.000 0.858 9 S N 1.366 117.093 115.700 0.045 0.000 2.681 9 S HA 0.449 4.918 4.470 -0.001 0.000 0.270 9 S C 0.072 174.709 174.600 0.062 0.000 1.209 9 S CA -0.585 57.646 58.200 0.052 0.000 0.988 9 S CB 0.774 64.008 63.200 0.056 0.000 1.006 9 S HN 0.461 nan 8.310 nan 0.000 0.558 10 S N 0.063 115.802 115.700 0.066 0.000 2.502 10 S HA 0.657 5.127 4.470 -0.001 0.000 0.304 10 S C -1.359 173.297 174.600 0.095 0.000 1.097 10 S CA -0.805 57.447 58.200 0.086 0.000 1.045 10 S CB 0.612 63.854 63.200 0.071 0.000 1.019 10 S HN 0.794 nan 8.310 nan 0.000 0.481 11 L N 4.876 126.174 121.223 0.124 0.000 2.406 11 L HA 0.685 5.024 4.340 -0.001 0.000 0.272 11 L C -0.709 176.265 176.870 0.173 0.000 0.980 11 L CA -0.056 54.858 54.840 0.123 0.000 0.831 11 L CB 2.076 44.195 42.059 0.100 0.000 1.253 11 L HN 0.653 nan 8.230 nan 0.000 0.406 12 S N 3.878 119.681 115.700 0.172 0.000 2.462 12 S HA 0.982 5.452 4.470 -0.001 0.000 0.294 12 S C -0.129 174.593 174.600 0.204 0.000 1.144 12 S CA -0.202 58.134 58.200 0.227 0.000 1.088 12 S CB 1.542 64.898 63.200 0.261 0.000 1.009 12 S HN 1.012 nan 8.310 nan 0.000 0.484 13 A N 2.397 125.380 122.820 0.271 0.000 2.552 13 A HA 0.911 5.231 4.320 -0.001 0.000 0.288 13 A C -0.538 177.218 177.584 0.286 0.000 1.193 13 A CA -0.914 51.259 52.037 0.226 0.000 0.713 13 A CB 1.171 20.263 19.000 0.153 0.000 1.305 13 A HN 0.711 nan 8.150 nan 0.000 0.424 14 S N -0.560 115.266 115.700 0.210 0.000 2.537 14 S HA 0.536 5.005 4.470 -0.001 0.000 0.301 14 S C -0.201 174.542 174.600 0.240 0.000 1.092 14 S CA -0.571 57.748 58.200 0.198 0.000 1.048 14 S CB 1.615 64.868 63.200 0.088 0.000 1.053 14 S HN 0.801 nan 8.310 nan 0.000 0.501 15 V N 2.450 122.528 119.914 0.273 0.000 2.726 15 V HA 0.220 4.339 4.120 -0.001 0.000 0.304 15 V C 1.533 177.673 176.094 0.076 0.000 1.115 15 V CA 2.114 64.528 62.300 0.189 0.000 1.264 15 V CB -0.148 31.763 31.823 0.147 0.000 0.867 15 V HN 1.343 nan 8.190 nan 0.000 0.498 16 G N 3.720 112.533 108.800 0.021 0.000 2.234 16 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.235 16 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.235 16 G C -0.024 174.860 174.900 -0.028 0.000 0.997 16 G CA 0.056 45.150 45.100 -0.010 0.000 0.623 16 G HN 0.675 nan 8.290 nan 0.000 0.514 17 D N 0.420 120.808 120.400 -0.020 0.000 2.362 17 D HA 0.444 5.083 4.640 -0.001 0.000 0.242 17 D C 0.794 177.045 176.300 -0.083 0.000 1.132 17 D CA -0.059 53.921 54.000 -0.034 0.000 0.907 17 D CB 0.728 41.526 40.800 -0.004 0.000 1.195 17 D HN 0.401 nan 8.370 nan 0.000 0.429 18 R N 0.782 121.234 120.500 -0.079 0.000 2.297 18 R HA 0.486 4.825 4.340 -0.001 0.000 0.308 18 R C -1.312 174.923 176.300 -0.109 0.000 1.029 18 R CA -0.510 55.525 56.100 -0.108 0.000 0.929 18 R CB 0.657 30.904 30.300 -0.088 0.000 1.046 18 R HN 0.144 nan 8.270 nan 0.000 0.461 19 V N 3.642 123.464 119.914 -0.153 0.000 2.577 19 V HA 0.328 4.448 4.120 -0.001 0.000 0.303 19 V C -0.608 175.377 176.094 -0.181 0.000 1.042 19 V CA -0.677 61.533 62.300 -0.151 0.000 0.872 19 V CB 2.169 33.884 31.823 -0.179 0.000 0.998 19 V HN 0.971 nan 8.190 nan 0.000 0.423 20 T N 3.312 117.781 114.554 -0.140 0.000 2.812 20 T HA 0.793 5.143 4.350 -0.001 0.000 0.282 20 T C -0.757 173.870 174.700 -0.122 0.000 0.990 20 T CA -0.477 61.530 62.100 -0.155 0.000 0.960 20 T CB 1.203 70.004 68.868 -0.112 0.000 0.948 20 T HN 0.329 nan 8.240 nan 0.000 0.438 21 I N 3.360 123.824 120.570 -0.177 0.000 2.377 21 I HA 0.456 4.625 4.170 -0.001 0.000 0.293 21 I C 0.635 176.775 176.117 0.038 0.000 0.987 21 I CA -0.782 60.479 61.300 -0.064 0.000 1.185 21 I CB 2.102 40.056 38.000 -0.077 0.000 1.341 21 I HN 0.839 nan 8.210 nan 0.000 0.455 22 T N 4.364 119.016 114.554 0.165 0.000 2.794 22 T HA 0.290 4.639 4.350 -0.001 0.000 0.280 22 T C -0.308 174.611 174.700 0.365 0.000 0.987 22 T CA -0.596 61.660 62.100 0.260 0.000 0.993 22 T CB 1.136 70.093 68.868 0.149 0.000 0.939 22 T HN 0.705 nan 8.240 nan 0.000 0.449 23 c N 4.852 123.745 118.600 0.490 0.000 2.637 23 c HA 0.498 5.067 4.570 -0.001 0.000 0.418 23 c C 1.250 175.456 174.090 0.193 0.000 1.319 23 c CA -0.382 56.127 56.329 0.299 0.000 1.949 23 c CB -0.681 41.922 42.510 0.155 0.000 2.639 23 c HN 1.101 nan 8.230 nan 0.000 0.594 24 R N 3.384 123.960 120.500 0.128 0.000 2.668 24 R HA 0.277 4.616 4.340 -0.001 0.000 0.435 24 R C 0.996 177.337 176.300 0.069 0.000 1.059 24 R CA 0.342 56.503 56.100 0.101 0.000 1.073 24 R CB 0.127 30.487 30.300 0.099 0.000 1.401 24 R HN 0.877 nan 8.270 nan 0.000 0.590 25 A N -0.763 122.082 122.820 0.043 0.000 2.030 25 A HA 0.096 4.415 4.320 -0.001 0.000 0.215 25 A C 1.490 179.076 177.584 0.003 0.000 1.164 25 A CA 1.049 53.096 52.037 0.016 0.000 0.697 25 A CB 0.395 19.377 19.000 -0.030 0.000 0.827 25 A HN 0.274 nan 8.150 nan 0.000 0.457 26 S N -3.672 112.027 115.700 -0.000 0.000 2.590 26 S HA 0.130 4.599 4.470 -0.001 0.000 0.281 26 S C 0.674 175.253 174.600 -0.034 0.000 1.068 26 S CA 0.402 58.586 58.200 -0.026 0.000 1.193 26 S CB 0.381 63.545 63.200 -0.059 0.000 1.040 26 S HN 0.385 nan 8.310 nan 0.000 0.544 27 Q N 0.520 120.322 119.800 0.003 0.000 2.301 27 Q HA -0.159 4.180 4.340 -0.001 0.000 0.163 27 Q C 0.259 176.249 176.000 -0.017 0.000 0.576 27 Q CA 1.067 56.869 55.803 -0.002 0.000 1.368 27 Q CB -1.941 26.780 28.738 -0.030 0.000 1.325 27 Q HN 0.548 nan 8.270 nan 0.000 0.946 28 S N 0.755 116.428 115.700 -0.044 0.000 2.593 28 S HA 0.134 4.604 4.470 -0.001 0.000 0.300 28 S C 1.426 176.057 174.600 0.052 0.000 1.267 28 S CA 0.520 58.692 58.200 -0.046 0.000 1.065 28 S CB 0.762 63.926 63.200 -0.059 0.000 0.807 28 S HN 0.247 nan 8.310 nan 0.000 0.499 29 V N 3.748 123.683 119.914 0.036 0.000 3.573 29 V HA 0.108 4.227 4.120 -0.001 0.000 0.270 29 V C 1.327 177.507 176.094 0.144 0.000 1.221 29 V CA 0.389 62.747 62.300 0.097 0.000 1.163 29 V CB -1.116 30.731 31.823 0.039 0.000 0.847 29 V HN 0.803 nan 8.190 nan 0.000 0.468 30 S N 1.735 117.485 115.700 0.083 0.000 2.525 30 S HA 0.047 4.516 4.470 -0.001 0.000 0.285 30 S C 1.628 176.283 174.600 0.092 0.000 1.283 30 S CA 0.415 58.655 58.200 0.067 0.000 1.072 30 S CB 0.782 64.009 63.200 0.045 0.000 0.867 30 S HN 0.781 nan 8.310 nan 0.000 0.492 31 S N 4.127 119.907 115.700 0.134 0.000 2.522 31 S HA 0.123 4.592 4.470 -0.001 0.000 0.227 31 S C 0.851 175.437 174.600 -0.023 0.000 0.986 31 S CA 0.283 58.585 58.200 0.170 0.000 0.929 31 S CB -0.245 63.068 63.200 0.187 0.000 0.769 31 S HN 0.932 nan 8.310 nan 0.000 0.529 32 A N 1.958 124.763 122.820 -0.025 0.000 2.797 32 A HA 0.573 4.892 4.320 -0.001 0.000 0.296 32 A C -0.276 177.200 177.584 -0.180 0.000 1.580 32 A CA -0.388 51.630 52.037 -0.031 0.000 1.277 32 A CB -0.501 18.546 19.000 0.079 0.000 1.101 32 A HN 0.365 nan 8.150 nan 0.000 0.562 33 V N 1.744 121.493 119.914 -0.275 0.000 2.487 33 V HA 0.709 4.829 4.120 -0.001 0.000 0.298 33 V C 0.335 176.286 176.094 -0.237 0.000 1.028 33 V CA -0.242 61.811 62.300 -0.411 0.000 0.860 33 V CB 1.504 32.846 31.823 -0.801 0.000 0.991 33 V HN 0.961 nan 8.190 nan 0.000 0.427 34 A N 4.080 126.737 122.820 -0.272 0.000 2.355 34 A HA 0.913 5.232 4.320 -0.001 0.000 0.324 34 A C -1.727 175.627 177.584 -0.384 0.000 1.117 34 A CA -0.548 51.351 52.037 -0.230 0.000 0.785 34 A CB 1.128 19.994 19.000 -0.224 0.000 1.254 34 A HN 0.800 nan 8.150 nan 0.000 0.453 35 W N 0.430 121.566 121.300 -0.273 0.000 2.656 35 W HA 0.659 5.318 4.660 -0.002 0.000 0.327 35 W C -1.184 175.154 176.519 -0.302 0.000 1.041 35 W CA 0.094 57.378 57.345 -0.102 0.000 1.229 35 W CB 1.553 31.020 29.460 0.012 0.000 1.397 35 W HN 0.618 nan 8.180 nan 0.000 0.479 36 Y N 1.081 121.620 120.300 0.398 0.000 2.524 36 Y HA 0.445 4.994 4.550 -0.001 0.000 0.344 36 Y C -0.025 176.042 175.900 0.278 0.000 1.012 36 Y CA -1.381 56.876 58.100 0.262 0.000 1.068 36 Y CB 2.041 40.615 38.460 0.190 0.000 1.249 36 Y HN 0.297 nan 8.280 nan 0.000 0.468 37 Q N 2.188 122.139 119.800 0.253 0.000 2.342 37 Q HA 0.449 4.788 4.340 -0.001 0.000 0.267 37 Q C -1.624 174.378 176.000 0.003 0.000 1.038 37 Q CA -0.877 54.907 55.803 -0.032 0.000 0.832 37 Q CB 2.183 30.850 28.738 -0.117 0.000 1.323 37 Q HN 0.808 nan 8.270 nan 0.000 0.448 38 Q N 2.958 122.721 119.800 -0.062 0.000 2.305 38 Q HA 0.387 4.727 4.340 -0.001 0.000 0.271 38 Q C -1.697 174.283 176.000 -0.032 0.000 1.046 38 Q CA -0.583 55.221 55.803 0.003 0.000 0.798 38 Q CB 1.852 30.652 28.738 0.104 0.000 1.286 38 Q HN 0.513 nan 8.270 nan 0.000 0.435 39 K N 3.675 124.067 120.400 -0.014 0.000 2.123 39 K HA 0.481 4.800 4.320 -0.001 0.000 0.259 39 K C -2.391 174.217 176.600 0.012 0.000 0.960 39 K CA -1.925 54.364 56.287 0.002 0.000 0.872 39 K CB 1.183 33.690 32.500 0.012 0.000 1.079 39 K HN 0.435 nan 8.250 nan 0.000 0.440 40 P HA -0.054 nan 4.420 nan 0.000 0.264 40 P C 0.438 177.744 177.300 0.010 0.000 1.193 40 P CA 0.664 63.777 63.100 0.021 0.000 0.763 40 P CB 0.598 32.316 31.700 0.029 0.000 0.810 41 G N 1.744 110.546 108.800 0.004 0.000 2.179 41 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.260 41 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.260 41 G C 0.124 175.017 174.900 -0.012 0.000 0.977 41 G CA 0.285 45.383 45.100 -0.004 0.000 0.641 41 G HN 0.617 nan 8.290 nan 0.000 0.533 42 K N -0.419 119.973 120.400 -0.013 0.000 2.433 42 K HA 0.782 5.101 4.320 -0.001 0.000 0.252 42 K C 0.113 176.693 176.600 -0.034 0.000 1.015 42 K CA -0.333 55.943 56.287 -0.019 0.000 0.860 42 K CB 1.935 34.430 32.500 -0.008 0.000 1.359 42 K HN 0.517 nan 8.250 nan 0.000 0.452 43 A N 1.844 124.639 122.820 -0.040 0.000 2.340 43 A HA 0.483 4.802 4.320 -0.001 0.000 0.268 43 A C -2.381 175.171 177.584 -0.054 0.000 1.100 43 A CA -1.282 50.715 52.037 -0.066 0.000 0.803 43 A CB -0.260 18.701 19.000 -0.066 0.000 1.043 43 A HN 0.338 nan 8.150 nan 0.000 0.488 44 P HA 0.210 nan 4.420 nan 0.000 0.268 44 P C -0.780 176.539 177.300 0.032 0.000 1.208 44 P CA 0.226 63.304 63.100 -0.037 0.000 0.777 44 P CB 0.373 31.974 31.700 -0.166 0.000 0.875 45 K N 1.499 121.961 120.400 0.102 0.000 2.324 45 K HA 0.438 4.757 4.320 -0.001 0.000 0.253 45 K C -0.744 175.939 176.600 0.139 0.000 0.932 45 K CA -1.114 55.232 56.287 0.097 0.000 0.799 45 K CB 1.665 34.199 32.500 0.056 0.000 1.154 45 K HN 0.257 nan 8.250 nan 0.000 0.425 46 L N 4.115 125.352 121.223 0.022 0.000 2.410 46 L HA 0.129 4.468 4.340 -0.001 0.000 0.273 46 L C -0.012 176.775 176.870 -0.139 0.000 1.152 46 L CA 0.565 55.267 54.840 -0.230 0.000 0.855 46 L CB 0.187 41.922 42.059 -0.541 0.000 1.129 46 L HN 0.768 nan 8.230 nan 0.000 0.463 47 L N 4.561 125.704 121.223 -0.134 0.000 2.590 47 L HA 0.316 4.655 4.340 -0.001 0.000 0.181 47 L C -0.062 176.848 176.870 0.067 0.000 1.134 47 L CA -0.186 54.620 54.840 -0.056 0.000 0.850 47 L CB 0.061 42.024 42.059 -0.160 0.000 1.172 47 L HN 0.425 nan 8.230 nan 0.000 0.498 48 I N 0.137 120.760 120.570 0.087 0.000 2.474 48 I HA 0.287 4.456 4.170 -0.001 0.000 0.294 48 I C -0.826 175.390 176.117 0.165 0.000 1.005 48 I CA -0.761 60.635 61.300 0.161 0.000 1.113 48 I CB 1.452 39.583 38.000 0.218 0.000 1.289 48 I HN 0.047 nan 8.210 nan 0.000 0.436 49 Y N 2.138 122.461 120.300 0.038 0.000 2.536 49 Y HA 0.580 5.129 4.550 -0.001 0.000 0.347 49 Y C 0.660 176.588 175.900 0.046 0.000 1.000 49 Y CA -1.844 56.256 58.100 0.001 0.000 1.051 49 Y CB 1.332 39.790 38.460 -0.003 0.000 1.259 49 Y HN 0.641 nan 8.280 nan 0.000 0.468 50 S N 1.309 117.019 115.700 0.017 0.000 3.682 50 S HA -0.128 4.342 4.470 -0.001 0.000 0.354 50 S C 0.998 175.579 174.600 -0.032 0.000 1.034 50 S CA 1.374 59.556 58.200 -0.031 0.000 1.084 50 S CB -1.713 61.457 63.200 -0.049 0.000 0.903 50 S HN 2.630 nan 8.310 nan 0.000 0.470 51 A N -1.113 121.721 122.820 0.023 0.000 2.617 51 A HA -0.293 4.026 4.320 -0.001 0.000 0.236 51 A C 1.572 179.256 177.584 0.167 0.000 0.551 51 A CA 2.233 54.377 52.037 0.178 0.000 1.144 51 A CB -2.521 16.681 19.000 0.337 0.000 1.384 51 A HN 2.228 nan 8.150 nan 0.000 0.694 52 S N -1.944 113.770 115.700 0.023 0.000 2.817 52 S HA 0.571 5.040 4.470 -0.001 0.000 0.262 52 S C 0.177 174.714 174.600 -0.106 0.000 1.051 52 S CA 0.853 59.048 58.200 -0.008 0.000 1.185 52 S CB 0.255 63.463 63.200 0.013 0.000 1.152 52 S HN 1.045 nan 8.310 nan 0.000 0.653 53 S N 2.176 117.700 115.700 -0.293 0.000 2.508 53 S HA 0.649 5.118 4.470 -0.001 0.000 0.284 53 S C -0.563 173.889 174.600 -0.247 0.000 1.192 53 S CA -0.506 57.424 58.200 -0.450 0.000 1.070 53 S CB 0.896 63.463 63.200 -1.056 0.000 1.004 53 S HN 0.310 nan 8.310 nan 0.000 0.493 54 L N 3.378 124.617 121.223 0.027 0.000 2.319 54 L HA 0.339 4.678 4.340 -0.001 0.000 0.280 54 L C 0.022 177.141 176.870 0.414 0.000 1.099 54 L CA -0.125 54.831 54.840 0.192 0.000 0.828 54 L CB -0.076 42.061 42.059 0.130 0.000 1.150 54 L HN 0.649 nan 8.230 nan 0.000 0.442 55 Y N 2.295 122.760 120.300 0.274 0.000 2.426 55 Y HA 0.038 4.588 4.550 -0.001 0.000 0.344 55 Y C 1.003 176.951 175.900 0.080 0.000 1.256 55 Y CA -0.297 57.901 58.100 0.163 0.000 1.451 55 Y CB 0.769 39.263 38.460 0.057 0.000 1.342 55 Y HN 0.652 nan 8.280 nan 0.000 0.600 56 S N 3.390 118.607 115.700 -0.804 0.000 3.074 56 S HA 0.086 4.555 4.470 -0.001 0.000 0.359 56 S C 0.737 175.105 174.600 -0.385 0.000 1.207 56 S CA 1.235 59.063 58.200 -0.620 0.000 1.061 56 S CB -0.676 62.055 63.200 -0.782 0.000 0.769 56 S HN 1.321 nan 8.310 nan 0.000 0.512 57 G N 2.381 111.085 108.800 -0.160 0.000 2.221 57 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.265 57 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.265 57 G C -0.014 174.886 174.900 -0.001 0.000 1.041 57 G CA 0.026 45.087 45.100 -0.065 0.000 0.807 57 G HN 0.721 nan 8.290 nan 0.000 0.502 58 V N 1.308 121.239 119.914 0.028 0.000 2.427 58 V HA 0.480 4.599 4.120 -0.001 0.000 0.286 58 V C -1.339 174.839 176.094 0.140 0.000 1.034 58 V CA -1.569 60.778 62.300 0.079 0.000 0.893 58 V CB 1.659 33.526 31.823 0.074 0.000 0.982 58 V HN 0.206 nan 8.190 nan 0.000 0.452 59 P HA 0.089 nan 4.420 nan 0.000 0.268 59 P C 0.802 178.235 177.300 0.221 0.000 1.205 59 P CA -0.056 63.173 63.100 0.215 0.000 0.771 59 P CB 0.569 32.421 31.700 0.253 0.000 0.858 60 S N 2.888 118.651 115.700 0.105 0.000 2.500 60 S HA -0.183 4.286 4.470 -0.001 0.000 0.239 60 S C 1.427 176.038 174.600 0.017 0.000 0.989 60 S CA 0.474 58.713 58.200 0.065 0.000 0.951 60 S CB -0.688 62.529 63.200 0.029 0.000 0.759 60 S HN 0.576 nan 8.310 nan 0.000 0.523 61 R N -0.441 120.032 120.500 -0.045 0.000 2.280 61 R HA 0.180 4.519 4.340 -0.001 0.000 0.207 61 R C -0.448 175.652 176.300 -0.333 0.000 1.043 61 R CA 0.207 56.181 56.100 -0.210 0.000 1.006 61 R CB -0.510 29.604 30.300 -0.309 0.000 0.885 61 R HN 0.403 nan 8.270 nan 0.000 0.467 62 F N 1.912 121.828 119.950 -0.056 0.000 2.394 62 F HA 0.335 4.861 4.527 -0.001 0.000 0.340 62 F C 0.563 176.315 175.800 -0.080 0.000 1.105 62 F CA -0.231 57.720 58.000 -0.082 0.000 1.124 62 F CB 1.669 40.645 39.000 -0.039 0.000 1.145 62 F HN 0.098 nan 8.300 nan 0.000 0.505 63 S N 1.073 116.805 115.700 0.053 0.000 2.596 63 S HA 0.901 5.370 4.470 -0.001 0.000 0.270 63 S C -0.823 173.733 174.600 -0.073 0.000 1.155 63 S CA -0.822 57.376 58.200 -0.004 0.000 0.827 63 S CB 1.643 64.825 63.200 -0.030 0.000 1.130 63 S HN 0.947 nan 8.310 nan 0.000 0.467 64 G N -0.142 108.631 108.800 -0.046 0.000 2.524 64 G HA2 0.678 4.637 3.960 -0.001 0.000 0.310 64 G HA3 0.678 4.637 3.960 -0.001 0.000 0.310 64 G C -1.110 173.805 174.900 0.025 0.000 1.279 64 G CA -0.592 44.485 45.100 -0.038 0.000 0.974 64 G HN 1.103 nan 8.290 nan 0.000 0.484 65 S N 0.400 116.135 115.700 0.059 0.000 2.549 65 S HA 0.710 5.179 4.470 -0.001 0.000 0.280 65 S C -0.667 173.991 174.600 0.097 0.000 1.109 65 S CA -0.861 57.371 58.200 0.054 0.000 0.905 65 S CB 1.847 65.045 63.200 -0.003 0.000 1.081 65 S HN 0.740 nan 8.310 nan 0.000 0.477 66 R N 1.891 122.408 120.500 0.029 0.000 2.445 66 R HA 0.625 4.964 4.340 -0.001 0.000 0.308 66 R C -1.376 174.833 176.300 -0.151 0.000 0.961 66 R CA -0.285 55.733 56.100 -0.137 0.000 0.862 66 R CB 1.526 31.761 30.300 -0.108 0.000 1.144 66 R HN 0.561 nan 8.270 nan 0.000 0.447 67 S N 2.986 118.558 115.700 -0.213 0.000 2.775 67 S HA 0.502 4.971 4.470 -0.001 0.000 0.277 67 S C 0.176 174.673 174.600 -0.172 0.000 1.156 67 S CA 0.436 58.548 58.200 -0.146 0.000 1.081 67 S CB 0.918 64.065 63.200 -0.088 0.000 1.054 67 S HN 1.078 nan 8.310 nan 0.000 0.482 68 G N 3.822 112.529 108.800 -0.156 0.000 2.565 68 G HA2 -0.363 3.596 3.960 -0.001 0.000 0.295 68 G HA3 -0.363 3.596 3.960 -0.001 0.000 0.295 68 G C 1.019 175.795 174.900 -0.207 0.000 1.165 68 G CA 1.144 46.162 45.100 -0.137 0.000 0.977 68 G HN 1.663 nan 8.290 nan 0.000 0.546 69 T N -1.129 113.331 114.554 -0.157 0.000 3.129 69 T HA 0.350 4.700 4.350 -0.001 0.000 0.251 69 T C 0.227 174.809 174.700 -0.196 0.000 1.117 69 T CA 1.288 63.303 62.100 -0.143 0.000 1.034 69 T CB 0.092 68.934 68.868 -0.043 0.000 0.968 69 T HN 0.437 nan 8.240 nan 0.000 0.526 70 D N 0.985 121.221 120.400 -0.273 0.000 2.217 70 D HA 0.434 5.073 4.640 -0.001 0.000 0.243 70 D C -1.222 174.874 176.300 -0.340 0.000 1.054 70 D CA -0.472 53.421 54.000 -0.178 0.000 0.838 70 D CB 1.210 41.973 40.800 -0.063 0.000 1.162 70 D HN 0.239 nan 8.370 nan 0.000 0.472 71 F N 1.031 121.059 119.950 0.130 0.000 2.426 71 F HA 0.280 4.807 4.527 -0.001 0.000 0.348 71 F C 0.964 176.955 175.800 0.320 0.000 1.124 71 F CA -0.692 57.434 58.000 0.210 0.000 1.008 71 F CB 1.681 40.818 39.000 0.227 0.000 1.139 71 F HN 0.013 nan 8.300 nan 0.000 0.452 72 T N 2.450 117.214 114.554 0.350 0.000 2.888 72 T HA 0.639 4.988 4.350 -0.001 0.000 0.284 72 T C -1.138 173.456 174.700 -0.177 0.000 1.017 72 T CA -0.878 61.303 62.100 0.135 0.000 1.022 72 T CB 1.942 70.815 68.868 0.007 0.000 1.013 72 T HN 0.534 nan 8.240 nan 0.000 0.465 73 L N 2.584 123.387 121.223 -0.699 0.000 2.319 73 L HA 0.546 4.885 4.340 -0.001 0.000 0.281 73 L C -0.969 175.579 176.870 -0.537 0.000 1.005 73 L CA -0.264 53.974 54.840 -1.005 0.000 0.828 73 L CB 1.298 42.147 42.059 -2.017 0.000 1.227 73 L HN 0.935 nan 8.230 nan 0.000 0.415 74 T N 6.393 120.738 114.554 -0.348 0.000 2.823 74 T HA 0.586 4.936 4.350 -0.001 0.000 0.279 74 T C -0.007 174.536 174.700 -0.262 0.000 0.998 74 T CA -0.263 61.682 62.100 -0.258 0.000 0.994 74 T CB 1.623 70.384 68.868 -0.179 0.000 0.960 74 T HN 0.445 nan 8.240 nan 0.000 0.448 75 I N 2.883 123.264 120.570 -0.315 0.000 2.390 75 I HA 0.188 4.357 4.170 -0.001 0.000 0.283 75 I C 1.538 177.463 176.117 -0.321 0.000 1.016 75 I CA -0.600 60.440 61.300 -0.433 0.000 1.151 75 I CB 1.729 39.406 38.000 -0.538 0.000 1.293 75 I HN 0.757 nan 8.210 nan 0.000 0.458 76 S N 2.835 118.366 115.700 -0.281 0.000 2.399 76 S HA -0.071 4.398 4.470 -0.001 0.000 0.231 76 S C 0.886 175.382 174.600 -0.173 0.000 1.022 76 S CA 0.492 58.579 58.200 -0.189 0.000 0.983 76 S CB 0.043 63.153 63.200 -0.149 0.000 0.803 76 S HN 0.576 nan 8.310 nan 0.000 0.480 77 S N 0.277 115.850 115.700 -0.213 0.000 2.614 77 S HA 0.473 4.942 4.470 -0.001 0.000 0.259 77 S C -1.206 173.276 174.600 -0.197 0.000 1.118 77 S CA -0.763 57.340 58.200 -0.163 0.000 1.065 77 S CB 0.619 63.748 63.200 -0.118 0.000 1.121 77 S HN 0.335 nan 8.310 nan 0.000 0.458 78 L N 5.395 126.507 121.223 -0.184 0.000 2.410 78 L HA 0.390 4.729 4.340 -0.001 0.000 0.273 78 L C 0.218 177.018 176.870 -0.116 0.000 1.144 78 L CA 0.931 55.633 54.840 -0.230 0.000 0.863 78 L CB 0.678 42.575 42.059 -0.269 0.000 1.140 78 L HN 0.620 nan 8.230 nan 0.000 0.463 79 Q N 5.924 125.660 119.800 -0.107 0.000 2.248 79 Q HA 0.373 4.712 4.340 -0.001 0.000 0.263 79 Q C -1.875 174.206 176.000 0.135 0.000 1.007 79 Q CA -1.918 53.898 55.803 0.022 0.000 0.877 79 Q CB 0.779 29.525 28.738 0.014 0.000 1.315 79 Q HN 0.366 nan 8.270 nan 0.000 0.454 80 P HA -0.233 nan 4.420 nan 0.000 0.217 80 P C 0.935 178.432 177.300 0.327 0.000 1.148 80 P CA 1.502 64.800 63.100 0.331 0.000 0.828 80 P CB 0.250 32.045 31.700 0.158 0.000 0.783 81 E N -1.086 119.233 120.200 0.198 0.000 2.482 81 E HA -0.100 4.249 4.350 -0.001 0.000 0.196 81 E C 0.568 177.283 176.600 0.192 0.000 1.047 81 E CA 0.808 57.313 56.400 0.175 0.000 0.869 81 E CB -0.717 29.063 29.700 0.133 0.000 0.836 81 E HN 0.281 nan 8.360 nan 0.000 0.520 82 D N 0.431 120.923 120.400 0.153 0.000 2.349 82 D HA 0.040 4.679 4.640 -0.001 0.000 0.215 82 D C -0.297 176.051 176.300 0.081 0.000 1.016 82 D CA 0.070 54.156 54.000 0.144 0.000 0.870 82 D CB -0.210 40.577 40.800 -0.023 0.000 0.917 82 D HN 0.126 nan 8.370 nan 0.000 0.524 83 F N 1.483 121.537 119.950 0.174 0.000 2.512 83 F HA 0.367 4.893 4.527 -0.001 0.000 0.350 83 F C 0.936 176.795 175.800 0.098 0.000 1.212 83 F CA -0.261 57.829 58.000 0.150 0.000 1.099 83 F CB 0.207 39.261 39.000 0.090 0.000 1.238 83 F HN -0.168 nan 8.300 nan 0.000 0.600 84 A N 1.627 124.553 122.820 0.177 0.000 2.593 84 A HA 0.814 5.133 4.320 -0.001 0.000 0.304 84 A C -0.644 176.857 177.584 -0.139 0.000 1.233 84 A CA -0.792 51.224 52.037 -0.035 0.000 0.661 84 A CB 0.753 19.638 19.000 -0.192 0.000 1.338 84 A HN 0.246 nan 8.150 nan 0.000 0.495 85 T N 0.586 114.990 114.554 -0.249 0.000 2.867 85 T HA 0.634 4.983 4.350 -0.001 0.000 0.282 85 T C -1.459 172.970 174.700 -0.451 0.000 1.000 85 T CA 0.321 62.279 62.100 -0.238 0.000 1.042 85 T CB 0.449 69.220 68.868 -0.163 0.000 0.973 85 T HN 0.338 nan 8.240 nan 0.000 0.465 86 Y N 1.076 121.322 120.300 -0.091 0.000 2.409 86 Y HA 0.578 5.127 4.550 -0.001 0.000 0.343 86 Y C -0.729 175.165 175.900 -0.010 0.000 0.973 86 Y CA -1.005 57.144 58.100 0.082 0.000 1.064 86 Y CB 1.465 40.038 38.460 0.189 0.000 1.207 86 Y HN 0.586 nan 8.280 nan 0.000 0.452 87 Y N 1.401 121.981 120.300 0.467 0.000 2.477 87 Y HA 0.559 5.108 4.550 -0.001 0.000 0.347 87 Y C -0.152 175.886 175.900 0.229 0.000 0.981 87 Y CA -1.426 56.870 58.100 0.328 0.000 1.033 87 Y CB 1.579 40.187 38.460 0.246 0.000 1.245 87 Y HN 0.759 nan 8.280 nan 0.000 0.455 88 c N 1.407 120.012 118.600 0.007 0.000 2.365 88 c HA 0.732 5.301 4.570 -0.001 0.000 0.349 88 c C -0.527 173.465 174.090 -0.164 0.000 1.191 88 c CA -0.782 55.213 56.329 -0.557 0.000 2.114 88 c CB 1.291 42.999 42.510 -1.337 0.000 2.367 88 c HN 0.874 nan 8.230 nan 0.000 0.530 89 Q N 1.622 121.269 119.800 -0.255 0.000 2.331 89 Q HA 0.494 4.834 4.340 -0.001 0.000 0.267 89 Q C -1.223 174.578 176.000 -0.331 0.000 1.006 89 Q CA 0.000 55.610 55.803 -0.322 0.000 0.818 89 Q CB 1.505 30.114 28.738 -0.215 0.000 1.276 89 Q HN 0.932 nan 8.270 nan 0.000 0.450 90 Q N 2.179 121.793 119.800 -0.310 0.000 2.423 90 Q HA 0.316 4.655 4.340 -0.001 0.000 0.278 90 Q C -1.412 174.431 176.000 -0.262 0.000 1.097 90 Q CA -0.856 54.784 55.803 -0.271 0.000 0.809 90 Q CB 1.924 30.535 28.738 -0.211 0.000 1.391 90 Q HN 0.575 nan 8.270 nan 0.000 0.428 91 Y N 0.834 120.959 120.300 -0.291 0.000 2.497 91 Y HA 0.020 4.569 4.550 -0.001 0.000 0.334 91 Y C 0.689 176.433 175.900 -0.260 0.000 1.199 91 Y CA 0.483 58.370 58.100 -0.355 0.000 1.425 91 Y CB 0.873 39.139 38.460 -0.323 0.000 1.291 91 Y HN 0.520 nan 8.280 nan 0.000 0.562 92 S N 1.335 117.042 115.700 0.011 0.000 2.584 92 S HA -0.021 4.448 4.470 -0.001 0.000 0.270 92 S C 1.211 175.710 174.600 -0.167 0.000 1.346 92 S CA -0.225 57.934 58.200 -0.068 0.000 1.018 92 S CB 0.654 63.841 63.200 -0.022 0.000 0.899 92 S HN 0.768 nan 8.310 nan 0.000 0.542 93 S N 0.616 116.113 115.700 -0.339 0.000 2.500 93 S HA -0.075 4.394 4.470 -0.001 0.000 0.239 93 S C 0.415 174.575 174.600 -0.733 0.000 0.989 93 S CA 1.327 59.156 58.200 -0.620 0.000 0.951 93 S CB -0.238 62.405 63.200 -0.928 0.000 0.759 93 S HN 0.739 nan 8.310 nan 0.000 0.523 94 Y N -0.453 119.816 120.300 -0.052 0.000 3.116 94 Y HA 0.391 4.940 4.550 -0.001 0.000 0.220 94 Y C 1.515 177.357 175.900 -0.097 0.000 0.965 94 Y CA -0.268 57.793 58.100 -0.065 0.000 1.476 94 Y CB -0.741 37.695 38.460 -0.040 0.000 1.493 94 Y HN 0.131 nan 8.280 nan 0.000 0.423 95 S N -0.401 115.360 115.700 0.101 0.000 2.623 95 S HA 0.246 4.715 4.470 -0.001 0.000 0.278 95 S C 1.134 175.697 174.600 -0.061 0.000 1.148 95 S CA -0.001 58.210 58.200 0.018 0.000 1.028 95 S CB 0.795 64.029 63.200 0.056 0.000 1.145 95 S HN 0.196 nan 8.310 nan 0.000 0.523 96 S N 0.592 116.277 115.700 -0.024 0.000 2.631 96 S HA 0.239 4.709 4.470 -0.001 0.000 0.217 96 S C 0.236 174.875 174.600 0.065 0.000 0.958 96 S CA -0.254 57.967 58.200 0.035 0.000 0.920 96 S CB -0.914 62.315 63.200 0.048 0.000 0.776 96 S HN 0.516 nan 8.310 nan 0.000 0.517 97 L N -0.035 121.209 121.223 0.034 0.000 2.467 97 L HA 0.464 4.803 4.340 -0.001 0.000 0.270 97 L C -0.244 176.530 176.870 -0.161 0.000 1.205 97 L CA -0.412 54.441 54.840 0.022 0.000 0.828 97 L CB -0.178 41.915 42.059 0.058 0.000 1.101 97 L HN -0.057 nan 8.230 nan 0.000 0.479 98 F N -0.238 119.648 119.950 -0.107 0.000 2.425 98 F HA 0.589 5.115 4.527 -0.001 0.000 0.331 98 F C 0.648 176.308 175.800 -0.234 0.000 1.085 98 F CA -0.428 57.406 58.000 -0.277 0.000 1.028 98 F CB 2.014 40.768 39.000 -0.411 0.000 1.177 98 F HN 0.538 nan 8.300 nan 0.000 0.487 99 T N 3.106 117.579 114.554 -0.136 0.000 2.937 99 T HA 0.530 4.879 4.350 -0.001 0.000 0.297 99 T C -0.997 173.572 174.700 -0.218 0.000 0.991 99 T CA -0.543 61.493 62.100 -0.107 0.000 0.990 99 T CB 0.052 68.901 68.868 -0.031 0.000 0.991 99 T HN 0.262 nan 8.240 nan 0.000 0.440 100 F N 3.026 122.961 119.950 -0.024 0.000 2.443 100 F HA 0.546 5.072 4.527 -0.001 0.000 0.353 100 F C 1.624 177.442 175.800 0.029 0.000 1.101 100 F CA 0.108 58.088 58.000 -0.032 0.000 1.226 100 F CB 0.941 39.870 39.000 -0.118 0.000 1.140 100 F HN 0.793 nan 8.300 nan 0.000 0.557 101 G N 1.405 110.351 108.800 0.243 0.000 2.621 101 G HA2 0.058 4.017 3.960 -0.001 0.000 0.271 101 G HA3 0.058 4.017 3.960 -0.001 0.000 0.271 101 G C 0.580 175.647 174.900 0.279 0.000 1.236 101 G CA -0.441 44.774 45.100 0.192 0.000 0.958 101 G HN 0.753 nan 8.290 nan 0.000 0.512 102 Q N -0.626 119.289 119.800 0.190 0.000 2.135 102 Q HA 0.098 4.437 4.340 -0.001 0.000 0.204 102 Q C 1.129 177.222 176.000 0.155 0.000 0.981 102 Q CA 1.333 57.236 55.803 0.167 0.000 0.856 102 Q CB -0.371 28.434 28.738 0.111 0.000 0.902 102 Q HN 1.425 nan 8.270 nan 0.000 0.425 103 G N 0.033 108.855 108.800 0.036 0.000 3.338 103 G HA2 -0.133 3.826 3.960 -0.001 0.000 0.686 103 G HA3 -0.133 3.826 3.960 -0.001 0.000 0.686 103 G C -0.733 174.081 174.900 -0.142 0.000 1.053 103 G CA -0.186 44.697 45.100 -0.361 0.000 0.852 103 G HN 0.169 nan 8.290 nan 0.000 0.545 104 T N 2.928 117.428 114.554 -0.090 0.000 2.772 104 T HA 0.489 4.838 4.350 -0.001 0.000 0.288 104 T C 0.336 175.087 174.700 0.084 0.000 0.994 104 T CA -0.578 61.556 62.100 0.055 0.000 0.951 104 T CB 1.697 70.653 68.868 0.147 0.000 0.933 104 T HN 0.623 nan 8.240 nan 0.000 0.447 105 K N 3.563 124.013 120.400 0.082 0.000 2.273 105 K HA 0.377 4.696 4.320 -0.001 0.000 0.287 105 K C -0.555 176.164 176.600 0.199 0.000 1.089 105 K CA -0.448 55.913 56.287 0.123 0.000 0.909 105 K CB 0.403 32.967 32.500 0.105 0.000 1.123 105 K HN 0.366 nan 8.250 nan 0.000 0.473 106 V N 5.468 125.546 119.914 0.272 0.000 2.405 106 V HA 0.062 4.181 4.120 -0.001 0.000 0.264 106 V C 0.006 176.385 176.094 0.475 0.000 1.048 106 V CA -0.354 62.132 62.300 0.311 0.000 0.966 106 V CB 0.483 32.451 31.823 0.242 0.000 1.015 106 V HN 0.792 nan 8.190 nan 0.000 0.477 107 E N 5.065 125.534 120.200 0.448 0.000 2.221 107 E HA 0.709 5.058 4.350 -0.001 0.000 0.268 107 E C -0.815 175.938 176.600 0.254 0.000 0.933 107 E CA -0.993 55.631 56.400 0.375 0.000 0.809 107 E CB 1.617 31.508 29.700 0.317 0.000 1.190 107 E HN 0.490 nan 8.360 nan 0.000 0.406 108 I N 1.451 121.868 120.570 -0.256 0.000 2.471 108 I HA 0.147 4.316 4.170 -0.001 0.000 0.286 108 I C 0.511 176.493 176.117 -0.223 0.000 1.079 108 I CA -0.397 60.565 61.300 -0.563 0.000 1.398 108 I CB 0.446 37.940 38.000 -0.844 0.000 1.403 108 I HN 0.455 nan 8.210 nan 0.000 0.530 109 K N 6.870 127.205 120.400 -0.110 0.000 2.258 109 K HA 0.488 4.807 4.320 -0.001 0.000 0.284 109 K C -0.344 176.077 176.600 -0.297 0.000 1.051 109 K CA -0.564 55.669 56.287 -0.090 0.000 0.923 109 K CB 0.712 33.263 32.500 0.085 0.000 1.046 109 K HN 0.737 nan 8.250 nan 0.000 0.474 110 R N 0.511 120.644 120.500 -0.612 0.000 2.947 110 R HA 0.358 4.698 4.340 -0.001 0.000 0.253 110 R C -0.860 175.325 176.300 -0.191 0.000 1.208 110 R CA -0.901 54.958 56.100 -0.403 0.000 1.012 110 R CB -0.272 29.769 30.300 -0.431 0.000 1.267 110 R HN 0.527 nan 8.270 nan 0.000 0.473 111 T N -1.001 113.517 114.554 -0.060 0.000 2.918 111 T HA 0.333 4.682 4.350 -0.001 0.000 0.302 111 T C 0.787 175.606 174.700 0.198 0.000 1.045 111 T CA -0.515 61.628 62.100 0.073 0.000 1.114 111 T CB 0.686 69.580 68.868 0.043 0.000 0.965 111 T HN 0.790 nan 8.240 nan 0.000 0.540 112 V N 0.317 120.384 119.914 0.254 0.000 2.617 112 V HA 0.525 4.644 4.120 -0.001 0.000 0.304 112 V C 0.322 176.572 176.094 0.261 0.000 1.040 112 V CA -0.510 61.980 62.300 0.317 0.000 1.149 112 V CB -1.139 30.812 31.823 0.215 0.000 0.914 112 V HN 1.311 nan 8.190 nan 0.000 0.487 113 A N 4.607 127.622 122.820 0.325 0.000 2.343 113 A HA 0.905 5.224 4.320 -0.001 0.000 0.308 113 A C 0.195 177.885 177.584 0.177 0.000 1.092 113 A CA -0.282 51.885 52.037 0.217 0.000 0.751 113 A CB 1.290 20.400 19.000 0.184 0.000 1.203 113 A HN 2.161 nan 8.150 nan 0.000 0.452 114 A N 4.136 127.009 122.820 0.088 0.000 2.388 114 A HA 0.708 5.027 4.320 -0.001 0.000 0.257 114 A C -2.205 175.332 177.584 -0.079 0.000 1.095 114 A CA -1.281 50.737 52.037 -0.032 0.000 0.791 114 A CB -0.273 18.732 19.000 0.009 0.000 1.029 114 A HN 0.621 nan 8.150 nan 0.000 0.489 115 P HA 0.226 nan 4.420 nan 0.000 0.274 115 P C -0.599 176.659 177.300 -0.070 0.000 1.237 115 P CA -0.242 62.808 63.100 -0.084 0.000 0.793 115 P CB 0.962 32.470 31.700 -0.320 0.000 0.977 116 S N 0.654 116.355 115.700 0.002 0.000 2.422 116 S HA 0.317 4.786 4.470 -0.001 0.000 0.308 116 S C 0.096 174.538 174.600 -0.262 0.000 1.097 116 S CA -0.616 57.501 58.200 -0.139 0.000 1.099 116 S CB 0.370 63.560 63.200 -0.017 0.000 0.976 116 S HN 0.170 nan 8.310 nan 0.000 0.471 117 V N 4.878 124.528 119.914 -0.440 0.000 2.465 117 V HA 0.550 4.670 4.120 -0.001 0.000 0.279 117 V C -0.596 175.099 176.094 -0.666 0.000 1.045 117 V CA -0.340 61.744 62.300 -0.360 0.000 0.938 117 V CB 0.160 31.828 31.823 -0.257 0.000 0.986 117 V HN 0.733 nan 8.190 nan 0.000 0.467 118 F N 4.073 123.971 119.950 -0.088 0.000 2.588 118 F HA 0.706 5.233 4.527 -0.001 0.000 0.314 118 F C -0.251 175.366 175.800 -0.305 0.000 1.069 118 F CA -0.712 57.151 58.000 -0.230 0.000 0.931 118 F CB 2.066 40.889 39.000 -0.296 0.000 1.260 118 F HN 0.335 nan 8.300 nan 0.000 0.465 119 I N 1.738 122.166 120.570 -0.237 0.000 2.608 119 I HA 0.599 4.769 4.170 -0.001 0.000 0.295 119 I C -1.831 174.060 176.117 -0.376 0.000 1.049 119 I CA -0.704 60.525 61.300 -0.118 0.000 1.063 119 I CB 1.661 39.747 38.000 0.144 0.000 1.248 119 I HN 0.478 nan 8.210 nan 0.000 0.424 120 F N 7.641 127.727 119.950 0.226 0.000 2.499 120 F HA 0.524 5.050 4.527 -0.001 0.000 0.333 120 F C -2.178 173.626 175.800 0.007 0.000 1.138 120 F CA -2.080 55.963 58.000 0.071 0.000 0.945 120 F CB 1.244 40.275 39.000 0.052 0.000 1.181 120 F HN 0.239 nan 8.300 nan 0.000 0.435 121 P HA 0.112 nan 4.420 nan 0.000 0.271 121 P C -2.575 174.634 177.300 -0.152 0.000 1.244 121 P CA -1.217 61.640 63.100 -0.405 0.000 0.793 121 P CB -0.112 30.968 31.700 -1.034 0.000 0.984 122 P HA 0.020 nan 4.420 nan 0.000 0.271 122 P C 0.109 177.315 177.300 -0.157 0.000 1.216 122 P CA 0.121 63.090 63.100 -0.218 0.000 0.776 122 P CB 0.209 31.653 31.700 -0.426 0.000 0.881 123 S N 1.351 116.982 115.700 -0.116 0.000 2.572 123 S HA 0.032 4.501 4.470 -0.001 0.000 0.279 123 S C 0.947 175.501 174.600 -0.076 0.000 1.341 123 S CA -0.259 57.892 58.200 -0.083 0.000 1.043 123 S CB 0.252 63.410 63.200 -0.071 0.000 0.887 123 S HN 0.356 nan 8.310 nan 0.000 0.516 124 D N 1.140 121.511 120.400 -0.048 0.000 2.182 124 D HA -0.138 4.501 4.640 -0.001 0.000 0.201 124 D C 1.695 177.975 176.300 -0.034 0.000 0.986 124 D CA 1.304 55.287 54.000 -0.029 0.000 0.847 124 D CB -0.181 40.612 40.800 -0.013 0.000 0.942 124 D HN 0.853 nan 8.370 nan 0.000 0.467 125 E N 0.404 120.581 120.200 -0.039 0.000 2.110 125 E HA -0.194 4.155 4.350 -0.001 0.000 0.193 125 E C 1.956 178.528 176.600 -0.046 0.000 0.988 125 E CA 0.713 57.091 56.400 -0.037 0.000 0.804 125 E CB 0.099 29.776 29.700 -0.038 0.000 0.745 125 E HN 0.326 nan 8.360 nan 0.000 0.458 126 Q N -0.181 119.581 119.800 -0.064 0.000 2.123 126 Q HA -0.129 4.210 4.340 -0.001 0.000 0.199 126 Q C 2.091 178.046 176.000 -0.075 0.000 0.966 126 Q CA 0.529 56.286 55.803 -0.075 0.000 0.845 126 Q CB 0.181 28.857 28.738 -0.102 0.000 0.907 126 Q HN 0.222 nan 8.270 nan 0.000 0.439 127 L N 1.142 122.319 121.223 -0.077 0.000 2.191 127 L HA -0.149 4.190 4.340 -0.001 0.000 0.212 127 L C 2.044 178.900 176.870 -0.023 0.000 1.103 127 L CA 1.631 56.438 54.840 -0.055 0.000 0.769 127 L CB -0.835 41.207 42.059 -0.027 0.000 0.908 127 L HN 0.157 nan 8.230 nan 0.000 0.438 128 K N -0.658 119.729 120.400 -0.022 0.000 2.211 128 K HA -0.093 4.226 4.320 -0.001 0.000 0.204 128 K C 1.645 178.237 176.600 -0.014 0.000 1.047 128 K CA 1.344 57.623 56.287 -0.013 0.000 0.935 128 K CB 0.058 32.549 32.500 -0.014 0.000 0.728 128 K HN 0.249 nan 8.250 nan 0.000 0.452 129 S N -1.194 114.493 115.700 -0.023 0.000 2.540 129 S HA 0.170 4.639 4.470 -0.001 0.000 0.218 129 S C 0.953 175.541 174.600 -0.020 0.000 0.977 129 S CA 0.284 58.471 58.200 -0.022 0.000 0.918 129 S CB 1.272 64.455 63.200 -0.028 0.000 0.806 129 S HN 0.532 nan 8.310 nan 0.000 0.496 130 G N 2.047 110.836 108.800 -0.018 0.000 2.175 130 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.244 130 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.244 130 G C 0.221 175.110 174.900 -0.018 0.000 0.982 130 G CA 0.202 45.296 45.100 -0.010 0.000 0.641 130 G HN 0.820 nan 8.290 nan 0.000 0.527 131 T N -2.152 112.376 114.554 -0.042 0.000 2.893 131 T HA 0.893 5.242 4.350 -0.001 0.000 0.291 131 T C -0.335 174.290 174.700 -0.125 0.000 1.028 131 T CA 0.320 62.383 62.100 -0.062 0.000 0.995 131 T CB 2.452 71.287 68.868 -0.055 0.000 1.051 131 T HN 1.787 nan 8.240 nan 0.000 0.470 132 A N 1.732 124.452 122.820 -0.167 0.000 2.343 132 A HA 0.759 5.078 4.320 -0.001 0.000 0.316 132 A C -0.219 177.214 177.584 -0.253 0.000 1.104 132 A CA -0.833 51.002 52.037 -0.337 0.000 0.768 132 A CB 1.268 19.892 19.000 -0.627 0.000 1.213 132 A HN 0.847 nan 8.150 nan 0.000 0.456 133 S N 1.044 116.598 115.700 -0.243 0.000 2.605 133 S HA 0.548 5.017 4.470 -0.001 0.000 0.308 133 S C -0.492 174.029 174.600 -0.133 0.000 1.113 133 S CA -0.526 57.575 58.200 -0.165 0.000 1.049 133 S CB 1.447 64.584 63.200 -0.105 0.000 1.001 133 S HN 0.631 nan 8.310 nan 0.000 0.480 134 V N 3.381 123.223 119.914 -0.120 0.000 2.427 134 V HA 0.532 4.651 4.120 -0.001 0.000 0.286 134 V C -0.192 176.006 176.094 0.174 0.000 1.034 134 V CA -0.698 61.632 62.300 0.051 0.000 0.893 134 V CB 1.426 33.276 31.823 0.045 0.000 0.982 134 V HN 0.660 nan 8.190 nan 0.000 0.452 135 V N 3.743 123.891 119.914 0.390 0.000 2.459 135 V HA 0.416 4.535 4.120 -0.001 0.000 0.295 135 V C -0.199 176.290 176.094 0.659 0.000 1.029 135 V CA -0.465 62.126 62.300 0.486 0.000 0.874 135 V CB 1.768 33.804 31.823 0.355 0.000 0.985 135 V HN 1.045 nan 8.190 nan 0.000 0.438 136 c N 7.412 126.377 118.600 0.609 0.000 2.319 136 c HA 0.812 5.382 4.570 -0.001 0.000 0.323 136 c C -0.584 173.699 174.090 0.322 0.000 1.277 136 c CA -0.643 55.902 56.329 0.359 0.000 1.517 136 c CB 0.188 42.737 42.510 0.065 0.000 2.206 136 c HN 0.869 nan 8.230 nan 0.000 0.486 137 L N 7.010 128.435 121.223 0.337 0.000 2.322 137 L HA 0.819 5.158 4.340 -0.001 0.000 0.281 137 L C -1.418 175.632 176.870 0.299 0.000 1.014 137 L CA -0.126 54.931 54.840 0.362 0.000 0.815 137 L CB 1.357 43.708 42.059 0.487 0.000 1.247 137 L HN 0.557 nan 8.230 nan 0.000 0.421 138 L N 4.983 126.367 121.223 0.268 0.000 2.294 138 L HA 0.531 4.870 4.340 -0.001 0.000 0.283 138 L C -0.360 176.768 176.870 0.430 0.000 1.015 138 L CA -0.045 54.931 54.840 0.227 0.000 0.831 138 L CB 0.932 43.013 42.059 0.037 0.000 1.217 138 L HN 0.665 nan 8.230 nan 0.000 0.420 139 N N 3.057 121.986 118.700 0.383 0.000 2.400 139 N HA 0.362 5.101 4.740 -0.001 0.000 0.288 139 N C -0.767 174.918 175.510 0.292 0.000 1.024 139 N CA -0.299 52.958 53.050 0.344 0.000 0.894 139 N CB 0.786 39.493 38.487 0.367 0.000 1.173 139 N HN 0.394 nan 8.380 nan 0.000 0.487 140 N N 1.883 120.674 118.700 0.153 0.000 2.586 140 N HA -0.229 4.510 4.740 -0.001 0.000 0.282 140 N C -1.334 174.250 175.510 0.125 0.000 1.171 140 N CA 0.968 54.047 53.050 0.049 0.000 0.733 140 N CB -1.400 37.121 38.487 0.057 0.000 0.910 140 N HN 0.478 nan 8.380 nan 0.000 0.548 141 F N -0.904 119.102 119.950 0.094 0.000 2.611 141 F HA 0.845 5.371 4.527 -0.001 0.000 0.324 141 F C -0.539 175.444 175.800 0.305 0.000 1.061 141 F CA -1.435 56.605 58.000 0.066 0.000 0.954 141 F CB 1.492 40.369 39.000 -0.204 0.000 1.301 141 F HN 0.094 nan 8.300 nan 0.000 0.482 142 Y N 1.748 122.300 120.300 0.421 0.000 2.482 142 Y HA 0.591 5.140 4.550 -0.001 0.000 0.334 142 Y C -3.092 173.113 175.900 0.507 0.000 1.091 142 Y CA -2.255 56.111 58.100 0.443 0.000 1.027 142 Y CB 2.545 41.152 38.460 0.244 0.000 1.306 142 Y HN 0.509 nan 8.280 nan 0.000 0.446 143 P HA 0.271 nan 4.420 nan 0.000 0.282 143 P C 0.106 177.382 177.300 -0.041 0.000 1.287 143 P CA -0.249 62.367 63.100 -0.806 0.000 0.792 143 P CB 1.148 32.382 31.700 -0.777 0.000 1.163 144 R N -0.268 120.055 120.500 -0.295 0.000 2.127 144 R HA -0.135 4.204 4.340 -0.001 0.000 0.238 144 R C 0.033 176.369 176.300 0.060 0.000 1.134 144 R CA 1.268 57.182 56.100 -0.311 0.000 0.975 144 R CB -0.367 29.494 30.300 -0.731 0.000 0.865 144 R HN 0.462 nan 8.270 nan 0.000 0.447 145 E N 0.392 120.557 120.200 -0.058 0.000 2.292 145 E HA 0.215 4.564 4.350 -0.001 0.000 0.265 145 E C -1.096 175.459 176.600 -0.074 0.000 1.093 145 E CA 0.334 56.686 56.400 -0.079 0.000 0.922 145 E CB 1.395 31.013 29.700 -0.136 0.000 1.001 145 E HN 0.361 nan 8.360 nan 0.000 0.444 146 A N 3.735 126.527 122.820 -0.047 0.000 2.486 146 A HA 0.628 4.947 4.320 -0.001 0.000 0.300 146 A C -0.883 176.653 177.584 -0.080 0.000 1.048 146 A CA -0.877 51.108 52.037 -0.087 0.000 0.696 146 A CB 1.328 20.168 19.000 -0.268 0.000 1.278 146 A HN 0.405 nan 8.150 nan 0.000 0.405 147 K N 1.098 121.445 120.400 -0.088 0.000 2.244 147 K HA 0.681 5.000 4.320 -0.001 0.000 0.260 147 K C -1.353 175.191 176.600 -0.094 0.000 0.951 147 K CA -0.328 55.917 56.287 -0.070 0.000 0.826 147 K CB 1.702 34.165 32.500 -0.062 0.000 1.108 147 K HN 0.479 nan 8.250 nan 0.000 0.433 148 V N 3.496 123.364 119.914 -0.076 0.000 2.604 148 V HA 0.394 4.513 4.120 -0.001 0.000 0.305 148 V C -0.988 175.038 176.094 -0.113 0.000 1.043 148 V CA -0.773 61.446 62.300 -0.134 0.000 0.888 148 V CB 1.629 33.384 31.823 -0.112 0.000 0.995 148 V HN 0.718 nan 8.190 nan 0.000 0.429 149 Q N 3.149 122.830 119.800 -0.197 0.000 2.292 149 Q HA 0.436 4.775 4.340 -0.001 0.000 0.270 149 Q C -1.798 174.094 176.000 -0.179 0.000 1.024 149 Q CA -0.295 55.445 55.803 -0.106 0.000 0.768 149 Q CB 1.387 30.086 28.738 -0.065 0.000 1.250 149 Q HN 0.651 nan 8.270 nan 0.000 0.447 150 W N 3.690 124.993 121.300 0.005 0.000 2.315 150 W HA 0.499 5.158 4.660 -0.002 0.000 0.316 150 W C -0.027 176.477 176.519 -0.025 0.000 1.211 150 W CA -0.319 57.032 57.345 0.011 0.000 1.201 150 W CB 1.174 30.659 29.460 0.042 0.000 1.184 150 W HN 0.348 nan 8.180 nan 0.000 0.544 151 K N 2.748 123.272 120.400 0.207 0.000 2.507 151 K HA 0.529 4.848 4.320 -0.001 0.000 0.252 151 K C -1.424 175.163 176.600 -0.022 0.000 0.943 151 K CA -0.967 55.348 56.287 0.047 0.000 0.808 151 K CB 2.286 34.768 32.500 -0.029 0.000 1.142 151 K HN 0.117 nan 8.250 nan 0.000 0.426 152 V N 3.205 123.034 119.914 -0.142 0.000 2.350 152 V HA 0.094 4.213 4.120 -0.001 0.000 0.285 152 V C -0.129 175.717 176.094 -0.412 0.000 1.014 152 V CA -0.628 61.438 62.300 -0.391 0.000 0.831 152 V CB 1.122 32.684 31.823 -0.435 0.000 1.000 152 V HN 0.865 nan 8.190 nan 0.000 0.433 153 D N 4.450 124.617 120.400 -0.389 0.000 2.704 153 D HA -0.244 4.395 4.640 -0.001 0.000 0.232 153 D C 1.004 177.194 176.300 -0.184 0.000 1.183 153 D CA 1.402 55.246 54.000 -0.260 0.000 0.647 153 D CB -0.776 39.880 40.800 -0.240 0.000 1.013 153 D HN 1.014 nan 8.370 nan 0.000 0.415 154 N N -2.613 115.996 118.700 -0.151 0.000 2.863 154 N HA -0.270 4.469 4.740 -0.001 0.000 0.245 154 N C 0.021 175.473 175.510 -0.097 0.000 1.001 154 N CA 0.772 53.759 53.050 -0.105 0.000 0.901 154 N CB -0.500 37.938 38.487 -0.081 0.000 1.124 154 N HN 0.439 nan 8.380 nan 0.000 0.582 155 A N 1.084 123.827 122.820 -0.128 0.000 2.260 155 A HA 0.568 4.887 4.320 -0.001 0.000 0.308 155 A C 0.342 177.885 177.584 -0.069 0.000 1.254 155 A CA -0.407 51.568 52.037 -0.103 0.000 0.874 155 A CB 0.578 19.494 19.000 -0.140 0.000 1.153 155 A HN 0.240 nan 8.150 nan 0.000 0.527 156 L N 3.167 124.369 121.223 -0.035 0.000 2.410 156 L HA 0.162 4.502 4.340 -0.001 0.000 0.273 156 L C 0.238 177.120 176.870 0.020 0.000 1.144 156 L CA -0.399 54.442 54.840 0.000 0.000 0.863 156 L CB 0.434 42.493 42.059 0.000 0.000 1.140 156 L HN 0.677 nan 8.230 nan 0.000 0.463 157 Q N 2.210 122.051 119.800 0.069 0.000 2.227 157 Q HA 0.506 4.846 4.340 -0.001 0.000 0.245 157 Q C -0.528 175.524 176.000 0.087 0.000 0.926 157 Q CA -0.245 55.604 55.803 0.076 0.000 0.895 157 Q CB 2.219 31.025 28.738 0.114 0.000 1.230 157 Q HN 0.598 nan 8.270 nan 0.000 0.450 158 S N -1.200 114.537 115.700 0.061 0.000 2.562 158 S HA 0.515 4.985 4.470 -0.001 0.000 0.274 158 S C 0.104 174.729 174.600 0.041 0.000 1.160 158 S CA 0.432 58.667 58.200 0.059 0.000 0.933 158 S CB 0.763 63.990 63.200 0.045 0.000 1.100 158 S HN 0.877 nan 8.310 nan 0.000 0.468 159 G N 4.034 112.860 108.800 0.043 0.000 2.175 159 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.244 159 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.244 159 G C 0.102 175.011 174.900 0.016 0.000 0.982 159 G CA 0.477 45.594 45.100 0.029 0.000 0.641 159 G HN 1.120 nan 8.290 nan 0.000 0.527 160 N N -0.429 118.274 118.700 0.005 0.000 2.328 160 N HA 0.446 5.185 4.740 -0.001 0.000 0.247 160 N C 0.261 175.726 175.510 -0.076 0.000 1.165 160 N CA 0.228 53.261 53.050 -0.028 0.000 0.873 160 N CB 0.722 39.190 38.487 -0.032 0.000 1.125 160 N HN 0.596 nan 8.380 nan 0.000 0.513 161 S N -0.625 115.056 115.700 -0.032 0.000 2.588 161 S HA 0.439 4.908 4.470 -0.001 0.000 0.275 161 S C -1.255 173.372 174.600 0.045 0.000 1.130 161 S CA -0.829 57.354 58.200 -0.028 0.000 0.855 161 S CB 2.385 65.582 63.200 -0.005 0.000 1.116 161 S HN 0.183 nan 8.310 nan 0.000 0.472 162 Q N 0.172 120.011 119.800 0.065 0.000 2.389 162 Q HA 0.513 4.852 4.340 -0.001 0.000 0.277 162 Q C -1.352 174.719 176.000 0.119 0.000 1.082 162 Q CA -0.693 55.158 55.803 0.080 0.000 0.810 162 Q CB 2.769 31.538 28.738 0.051 0.000 1.374 162 Q HN 0.750 nan 8.270 nan 0.000 0.422 163 E N 0.498 120.766 120.200 0.112 0.000 2.221 163 E HA 0.607 4.956 4.350 -0.001 0.000 0.268 163 E C -1.240 175.425 176.600 0.108 0.000 0.933 163 E CA -0.515 55.962 56.400 0.128 0.000 0.809 163 E CB 2.328 32.102 29.700 0.123 0.000 1.190 163 E HN 0.263 nan 8.360 nan 0.000 0.406 164 S N 0.927 116.700 115.700 0.122 0.000 2.549 164 S HA 0.577 5.046 4.470 -0.001 0.000 0.280 164 S C -1.456 173.222 174.600 0.131 0.000 1.109 164 S CA -0.620 57.644 58.200 0.108 0.000 0.905 164 S CB 1.342 64.597 63.200 0.092 0.000 1.081 164 S HN 0.243 nan 8.310 nan 0.000 0.477 165 V N 3.085 123.071 119.914 0.120 0.000 2.638 165 V HA 0.539 4.658 4.120 -0.001 0.000 0.306 165 V C 0.520 176.691 176.094 0.129 0.000 1.052 165 V CA -0.981 61.405 62.300 0.143 0.000 0.885 165 V CB 1.534 33.441 31.823 0.139 0.000 0.999 165 V HN 0.999 nan 8.190 nan 0.000 0.424 166 T N 0.850 115.480 114.554 0.126 0.000 2.813 166 T HA 0.331 4.680 4.350 -0.001 0.000 0.297 166 T C 0.031 174.813 174.700 0.138 0.000 1.036 166 T CA -0.561 61.594 62.100 0.092 0.000 1.044 166 T CB 0.763 69.655 68.868 0.040 0.000 0.993 166 T HN 0.644 nan 8.240 nan 0.000 0.535 167 E N 0.930 121.175 120.200 0.075 0.000 2.373 167 E HA 0.071 4.421 4.350 -0.001 0.000 0.263 167 E C 0.275 176.814 176.600 -0.102 0.000 1.073 167 E CA -0.315 56.124 56.400 0.067 0.000 0.894 167 E CB 0.525 30.246 29.700 0.034 0.000 1.008 167 E HN 0.694 nan 8.360 nan 0.000 0.420 168 Q N 1.680 121.319 119.800 -0.268 0.000 2.398 168 Q HA -0.144 4.195 4.340 -0.001 0.000 0.329 168 Q C -0.244 175.552 176.000 -0.341 0.000 1.079 168 Q CA 0.327 55.742 55.803 -0.646 0.000 1.041 168 Q CB 0.337 28.769 28.738 -0.511 0.000 1.084 168 Q HN 0.308 nan 8.270 nan 0.000 0.386 169 D N 1.081 121.279 120.400 -0.337 0.000 2.449 169 D HA -0.063 4.576 4.640 -0.001 0.000 0.236 169 D C 0.783 176.979 176.300 -0.173 0.000 1.149 169 D CA 0.650 54.530 54.000 -0.201 0.000 0.878 169 D CB 0.938 41.634 40.800 -0.174 0.000 1.198 169 D HN 0.537 nan 8.370 nan 0.000 0.446 170 S N 2.750 118.380 115.700 -0.117 0.000 2.428 170 S HA -0.086 4.383 4.470 -0.001 0.000 0.230 170 S C 1.479 176.022 174.600 -0.095 0.000 1.014 170 S CA 0.684 58.828 58.200 -0.094 0.000 0.957 170 S CB 0.080 63.245 63.200 -0.058 0.000 0.784 170 S HN 0.501 nan 8.310 nan 0.000 0.499 171 K N 1.089 121.433 120.400 -0.093 0.000 2.161 171 K HA 0.048 4.367 4.320 -0.001 0.000 0.205 171 K C 1.267 177.807 176.600 -0.100 0.000 1.035 171 K CA 1.148 57.386 56.287 -0.082 0.000 0.970 171 K CB -0.069 32.395 32.500 -0.059 0.000 0.866 171 K HN 0.484 nan 8.250 nan 0.000 0.461 172 D N -0.719 119.615 120.400 -0.110 0.000 2.369 172 D HA 0.050 4.689 4.640 -0.001 0.000 0.211 172 D C -0.159 176.041 176.300 -0.168 0.000 1.077 172 D CA 0.063 53.994 54.000 -0.115 0.000 0.842 172 D CB 0.552 41.304 40.800 -0.079 0.000 0.947 172 D HN -0.105 nan 8.370 nan 0.000 0.509 173 S N -0.751 114.820 115.700 -0.215 0.000 3.635 173 S HA -0.154 4.315 4.470 -0.001 0.000 0.328 173 S C 0.392 174.790 174.600 -0.337 0.000 1.135 173 S CA 0.954 58.973 58.200 -0.302 0.000 0.942 173 S CB -2.384 60.612 63.200 -0.340 0.000 0.930 173 S HN 0.821 nan 8.310 nan 0.000 0.512 174 T N -1.447 112.924 114.554 -0.306 0.000 2.937 174 T HA 0.801 5.150 4.350 -0.001 0.000 0.283 174 T C -0.428 173.958 174.700 -0.523 0.000 1.012 174 T CA -0.701 61.242 62.100 -0.263 0.000 0.997 174 T CB 1.159 69.954 68.868 -0.122 0.000 1.136 174 T HN 0.163 nan 8.240 nan 0.000 0.551 175 Y N -0.730 119.333 120.300 -0.395 0.000 2.524 175 Y HA 0.650 5.200 4.550 -0.001 0.000 0.344 175 Y C 0.334 175.751 175.900 -0.805 0.000 1.012 175 Y CA -0.873 56.879 58.100 -0.580 0.000 1.068 175 Y CB 2.652 40.675 38.460 -0.727 0.000 1.249 175 Y HN 0.725 nan 8.280 nan 0.000 0.468 176 S N 2.259 117.828 115.700 -0.218 0.000 2.542 176 S HA 0.721 5.190 4.470 -0.001 0.000 0.293 176 S C -1.667 173.060 174.600 0.212 0.000 1.089 176 S CA -0.789 57.418 58.200 0.012 0.000 0.961 176 S CB 1.789 65.036 63.200 0.079 0.000 1.062 176 S HN 0.571 nan 8.310 nan 0.000 0.483 177 L N 2.554 124.033 121.223 0.426 0.000 2.438 177 L HA 0.685 5.024 4.340 -0.001 0.000 0.270 177 L C -0.566 176.470 176.870 0.277 0.000 0.972 177 L CA -0.241 54.812 54.840 0.355 0.000 0.831 177 L CB 1.829 44.153 42.059 0.443 0.000 1.273 177 L HN 0.790 nan 8.230 nan 0.000 0.405 178 S N 2.384 118.218 115.700 0.223 0.000 2.549 178 S HA 0.744 5.213 4.470 -0.001 0.000 0.297 178 S C -0.525 174.211 174.600 0.227 0.000 1.115 178 S CA -0.589 57.746 58.200 0.225 0.000 1.059 178 S CB 1.832 65.144 63.200 0.186 0.000 1.046 178 S HN 0.643 nan 8.310 nan 0.000 0.506 179 S N 1.490 117.366 115.700 0.292 0.000 2.707 179 S HA 0.588 5.057 4.470 -0.001 0.000 0.303 179 S C -1.064 173.795 174.600 0.432 0.000 1.132 179 S CA -0.514 57.903 58.200 0.361 0.000 1.046 179 S CB 0.943 64.403 63.200 0.433 0.000 1.004 179 S HN 0.812 nan 8.310 nan 0.000 0.483 180 T N 5.350 120.048 114.554 0.241 0.000 2.770 180 T HA 0.434 4.783 4.350 -0.001 0.000 0.283 180 T C -0.551 174.080 174.700 -0.114 0.000 0.988 180 T CA -0.373 61.784 62.100 0.095 0.000 0.957 180 T CB 0.922 69.822 68.868 0.054 0.000 0.930 180 T HN 0.587 nan 8.240 nan 0.000 0.443 181 L N 4.025 124.994 121.223 -0.423 0.000 2.276 181 L HA 0.546 4.886 4.340 -0.001 0.000 0.286 181 L C -0.113 176.571 176.870 -0.310 0.000 1.061 181 L CA 0.257 54.736 54.840 -0.602 0.000 0.807 181 L CB 0.998 42.308 42.059 -1.249 0.000 1.177 181 L HN 0.553 nan 8.230 nan 0.000 0.429 182 T N 6.380 120.820 114.554 -0.190 0.000 2.797 182 T HA 0.684 5.034 4.350 -0.001 0.000 0.279 182 T C -0.522 174.140 174.700 -0.064 0.000 0.991 182 T CA -0.333 61.699 62.100 -0.113 0.000 0.979 182 T CB 0.926 69.749 68.868 -0.075 0.000 0.943 182 T HN 0.442 nan 8.240 nan 0.000 0.444 183 L N 1.816 123.017 121.223 -0.037 0.000 2.376 183 L HA 0.612 4.951 4.340 -0.001 0.000 0.258 183 L C 0.431 177.316 176.870 0.024 0.000 1.013 183 L CA -1.211 53.651 54.840 0.036 0.000 0.822 183 L CB 2.338 44.485 42.059 0.147 0.000 1.388 183 L HN 0.694 nan 8.230 nan 0.000 0.413 184 S N -0.197 115.533 115.700 0.050 0.000 2.592 184 S HA 0.157 4.626 4.470 -0.001 0.000 0.271 184 S C 0.829 175.479 174.600 0.083 0.000 1.326 184 S CA -0.402 57.823 58.200 0.041 0.000 1.024 184 S CB 1.383 64.606 63.200 0.037 0.000 0.921 184 S HN 0.771 nan 8.310 nan 0.000 0.527 185 K N 1.439 121.876 120.400 0.062 0.000 2.063 185 K HA -0.181 4.138 4.320 -0.001 0.000 0.208 185 K C 2.229 178.910 176.600 0.135 0.000 1.048 185 K CA 1.481 57.835 56.287 0.112 0.000 0.928 185 K CB -0.952 31.587 32.500 0.065 0.000 0.713 185 K HN 0.809 nan 8.250 nan 0.000 0.442 186 A N 1.665 124.531 122.820 0.077 0.000 1.892 186 A HA -0.234 4.085 4.320 -0.001 0.000 0.218 186 A C 1.779 179.387 177.584 0.040 0.000 1.188 186 A CA 2.246 54.311 52.037 0.047 0.000 0.631 186 A CB -0.695 18.322 19.000 0.028 0.000 0.822 186 A HN 0.412 nan 8.150 nan 0.000 0.447 187 D N -2.235 118.209 120.400 0.074 0.000 2.149 187 D HA -0.102 4.537 4.640 -0.001 0.000 0.201 187 D C 1.690 178.073 176.300 0.139 0.000 0.972 187 D CA 1.285 55.332 54.000 0.079 0.000 0.835 187 D CB -0.394 40.484 40.800 0.129 0.000 0.966 187 D HN 0.640 nan 8.370 nan 0.000 0.476 188 Y N 1.256 121.615 120.300 0.099 0.000 2.224 188 Y HA -0.174 4.375 4.550 -0.001 0.000 0.289 188 Y C 2.111 178.112 175.900 0.169 0.000 1.146 188 Y CA 1.471 59.682 58.100 0.186 0.000 1.182 188 Y CB 0.207 38.714 38.460 0.077 0.000 0.983 188 Y HN -0.119 nan 8.280 nan 0.000 0.524 189 E N 0.099 120.325 120.200 0.042 0.000 2.285 189 E HA -0.104 4.246 4.350 -0.001 0.000 0.194 189 E C 1.738 178.257 176.600 -0.134 0.000 0.997 189 E CA 0.679 57.049 56.400 -0.051 0.000 0.845 189 E CB 0.050 29.767 29.700 0.029 0.000 0.782 189 E HN 0.356 nan 8.360 nan 0.000 0.491 190 K N -0.591 119.663 120.400 -0.244 0.000 2.504 190 K HA 0.001 4.321 4.320 -0.001 0.000 0.195 190 K C -0.135 176.153 176.600 -0.520 0.000 1.036 190 K CA 0.513 56.549 56.287 -0.418 0.000 0.984 190 K CB 0.087 32.236 32.500 -0.585 0.000 0.788 190 K HN 0.291 nan 8.250 nan 0.000 0.488 191 H N -1.707 117.322 119.070 -0.068 0.000 2.855 191 H HA 0.236 4.791 4.556 -0.001 0.000 0.363 191 H C 0.568 175.816 175.328 -0.133 0.000 1.185 191 H CA -0.865 55.097 56.048 -0.144 0.000 1.174 191 H CB 2.279 31.883 29.762 -0.263 0.000 1.857 191 H HN -0.256 nan 8.280 nan 0.000 0.565 192 K N 0.282 120.652 120.400 -0.050 0.000 2.354 192 K HA 0.256 4.575 4.320 -0.001 0.000 0.210 192 K C -0.441 176.116 176.600 -0.072 0.000 1.184 192 K CA 0.264 56.541 56.287 -0.018 0.000 0.880 192 K CB 0.829 33.320 32.500 -0.015 0.000 1.328 192 K HN 0.269 nan 8.250 nan 0.000 0.466 193 V N 2.751 122.524 119.914 -0.236 0.000 2.432 193 V HA 0.244 4.363 4.120 -0.001 0.000 0.275 193 V C -1.117 174.685 176.094 -0.487 0.000 1.043 193 V CA -0.424 61.728 62.300 -0.248 0.000 0.925 193 V CB 0.604 32.329 31.823 -0.164 0.000 0.985 193 V HN 0.164 nan 8.190 nan 0.000 0.466 194 Y N 2.979 123.007 120.300 -0.452 0.000 2.328 194 Y HA 0.734 5.284 4.550 -0.001 0.000 0.336 194 Y C 0.301 176.071 175.900 -0.216 0.000 0.960 194 Y CA -0.487 57.392 58.100 -0.368 0.000 1.134 194 Y CB 2.015 40.089 38.460 -0.643 0.000 1.166 194 Y HN 0.721 nan 8.280 nan 0.000 0.464 195 A N 2.161 125.033 122.820 0.086 0.000 2.414 195 A HA 0.779 5.098 4.320 -0.001 0.000 0.306 195 A C -0.927 176.564 177.584 -0.155 0.000 1.054 195 A CA -0.775 51.251 52.037 -0.019 0.000 0.724 195 A CB 0.509 19.466 19.000 -0.072 0.000 1.267 195 A HN 0.926 nan 8.150 nan 0.000 0.418 196 c N 0.682 119.019 118.600 -0.439 0.000 2.382 196 c HA 0.842 5.411 4.570 -0.001 0.000 0.327 196 c C -0.249 173.590 174.090 -0.419 0.000 1.250 196 c CA -0.701 55.160 56.329 -0.780 0.000 1.707 196 c CB 0.529 42.245 42.510 -1.324 0.000 2.272 196 c HN 0.944 nan 8.230 nan 0.000 0.506 197 E N 1.984 121.975 120.200 -0.348 0.000 2.151 197 E HA 0.607 4.957 4.350 -0.001 0.000 0.275 197 E C -1.244 175.228 176.600 -0.214 0.000 0.936 197 E CA -0.420 55.846 56.400 -0.222 0.000 0.777 197 E CB 1.731 31.339 29.700 -0.154 0.000 1.108 197 E HN 0.723 nan 8.360 nan 0.000 0.401 198 V N 3.837 123.641 119.914 -0.183 0.000 2.417 198 V HA 0.315 4.434 4.120 -0.001 0.000 0.291 198 V C -0.110 175.911 176.094 -0.121 0.000 1.024 198 V CA -0.572 61.627 62.300 -0.169 0.000 0.861 198 V CB 1.768 33.475 31.823 -0.192 0.000 0.985 198 V HN 0.700 nan 8.190 nan 0.000 0.436 199 T N 4.306 118.799 114.554 -0.102 0.000 2.779 199 T HA 0.603 4.952 4.350 -0.001 0.000 0.280 199 T C -0.944 173.733 174.700 -0.037 0.000 0.987 199 T CA -0.283 61.775 62.100 -0.069 0.000 0.966 199 T CB 0.690 69.515 68.868 -0.071 0.000 0.933 199 T HN 0.861 nan 8.240 nan 0.000 0.442 200 H N 1.053 120.042 119.070 -0.135 0.000 3.012 200 H HA 0.341 4.897 4.556 -0.001 0.000 0.367 200 H C 0.824 176.103 175.328 -0.082 0.000 1.211 200 H CA -0.579 55.386 56.048 -0.138 0.000 1.139 200 H CB 1.832 31.481 29.762 -0.188 0.000 1.838 200 H HN 0.459 nan 8.280 nan 0.000 0.550 201 Q N 2.257 121.731 119.800 -0.543 0.000 2.197 201 Q HA -0.032 4.307 4.340 -0.001 0.000 0.207 201 Q C 1.490 177.477 176.000 -0.022 0.000 0.984 201 Q CA 2.285 57.928 55.803 -0.266 0.000 0.869 201 Q CB -0.329 28.207 28.738 -0.338 0.000 0.906 201 Q HN 0.822 nan 8.270 nan 0.000 0.426 202 G N -0.916 108.018 108.800 0.223 0.000 3.042 202 G HA2 0.216 4.175 3.960 -0.001 0.000 0.212 202 G HA3 0.216 4.175 3.960 -0.001 0.000 0.212 202 G C -0.208 174.770 174.900 0.130 0.000 1.166 202 G CA -0.330 44.903 45.100 0.222 0.000 0.767 202 G HN 0.231 nan 8.290 nan 0.000 0.546 203 L N 1.880 123.166 121.223 0.105 0.000 2.276 203 L HA 0.211 4.550 4.340 -0.001 0.000 0.286 203 L C 1.792 178.668 176.870 0.010 0.000 1.024 203 L CA -0.505 54.355 54.840 0.035 0.000 0.826 203 L CB 1.846 43.912 42.059 0.013 0.000 1.211 203 L HN 0.200 nan 8.230 nan 0.000 0.422 204 S N 1.141 116.843 115.700 0.003 0.000 2.442 204 S HA -0.072 4.398 4.470 -0.001 0.000 0.236 204 S C 0.740 175.330 174.600 -0.016 0.000 1.007 204 S CA 0.725 58.922 58.200 -0.006 0.000 0.965 204 S CB -0.077 63.120 63.200 -0.004 0.000 0.773 204 S HN 0.713 nan 8.310 nan 0.000 0.504 205 S N -0.042 115.645 115.700 -0.022 0.000 2.556 205 S HA 0.700 5.169 4.470 -0.001 0.000 0.271 205 S C -3.515 171.061 174.600 -0.041 0.000 1.135 205 S CA -1.642 56.539 58.200 -0.031 0.000 0.858 205 S CB 1.051 64.233 63.200 -0.030 0.000 1.114 205 S HN 0.060 nan 8.310 nan 0.000 0.468 206 P HA 0.268 nan 4.420 nan 0.000 0.265 206 P C -0.989 176.266 177.300 -0.074 0.000 1.193 206 P CA -0.323 62.739 63.100 -0.064 0.000 0.765 206 P CB 0.394 32.054 31.700 -0.067 0.000 0.823 207 V N 4.143 124.001 119.914 -0.093 0.000 2.427 207 V HA 0.309 4.428 4.120 -0.001 0.000 0.286 207 V C 0.336 176.353 176.094 -0.127 0.000 1.034 207 V CA -0.013 62.223 62.300 -0.107 0.000 0.893 207 V CB 1.497 33.247 31.823 -0.122 0.000 0.982 207 V HN 0.524 nan 8.190 nan 0.000 0.452 208 T N 5.617 120.101 114.554 -0.116 0.000 2.792 208 T HA 0.480 4.829 4.350 -0.001 0.000 0.280 208 T C -0.439 174.192 174.700 -0.115 0.000 0.990 208 T CA -0.845 61.180 62.100 -0.125 0.000 0.960 208 T CB 1.130 69.938 68.868 -0.101 0.000 0.939 208 T HN 0.405 nan 8.240 nan 0.000 0.439 209 K N 2.591 122.914 120.400 -0.129 0.000 2.244 209 K HA 0.725 5.044 4.320 -0.001 0.000 0.260 209 K C -0.268 176.311 176.600 -0.036 0.000 0.951 209 K CA -0.668 55.567 56.287 -0.086 0.000 0.826 209 K CB 1.952 34.386 32.500 -0.111 0.000 1.108 209 K HN 0.806 nan 8.250 nan 0.000 0.433 210 S N 1.402 117.116 115.700 0.024 0.000 2.588 210 S HA 0.817 5.286 4.470 -0.001 0.000 0.275 210 S C -0.808 173.899 174.600 0.178 0.000 1.130 210 S CA -0.963 57.270 58.200 0.056 0.000 0.855 210 S CB 1.162 64.352 63.200 -0.017 0.000 1.116 210 S HN 0.487 nan 8.310 nan 0.000 0.472 211 F N -0.384 119.651 119.950 0.141 0.000 2.599 211 F HA 0.804 5.330 4.527 -0.001 0.000 0.311 211 F C -1.134 174.773 175.800 0.178 0.000 1.076 211 F CA -1.078 57.005 58.000 0.138 0.000 0.937 211 F CB 0.992 40.074 39.000 0.138 0.000 1.282 211 F HN 0.477 nan 8.300 nan 0.000 0.460 212 N N 1.870 120.767 118.700 0.329 0.000 2.434 212 N HA 0.255 4.995 4.740 -0.001 0.000 0.272 212 N C -0.779 175.004 175.510 0.454 0.000 1.040 212 N CA -0.632 52.571 53.050 0.254 0.000 0.956 212 N CB 1.154 39.730 38.487 0.149 0.000 1.108 212 N HN 0.632 nan 8.380 nan 0.000 0.481 213 R N 1.934 122.680 120.500 0.410 0.000 2.513 213 R HA 0.130 4.469 4.340 -0.001 0.000 0.333 213 R C 0.249 176.693 176.300 0.240 0.000 0.925 213 R CA 0.765 57.112 56.100 0.411 0.000 1.072 213 R CB -0.607 29.806 30.300 0.189 0.000 0.914 213 R HN 0.854 nan 8.270 nan 0.000 0.408 214 G N 4.023 112.956 108.800 0.222 0.000 2.341 214 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.278 214 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.278 214 G C -0.340 174.623 174.900 0.105 0.000 1.111 214 G CA 0.437 45.615 45.100 0.130 0.000 0.982 214 G HN 0.823 nan 8.290 nan 0.000 0.502 215 E N -1.703 118.564 120.200 0.112 0.000 2.903 215 E HA 0.260 4.609 4.350 -0.001 0.000 0.300 215 E C 0.522 177.176 176.600 0.090 0.000 1.063 215 E CA -0.433 56.021 56.400 0.089 0.000 1.040 215 E CB -0.937 28.815 29.700 0.088 0.000 1.244 215 E HN 1.112 nan 8.360 nan 0.000 0.400 216 C N 0.000 119.339 119.300 0.064 0.000 2.653 216 C HA 0.000 4.459 4.460 -0.001 0.000 0.325 216 C CA 0.000 59.050 59.018 0.054 0.000 1.963 216 C CB 0.000 27.747 27.740 0.011 0.000 2.134 216 C HN 0.000 nan 8.230 nan 0.000 0.568