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 3ijh_1_D DATA FIRST_RESID 1 DATA SEQUENCE EVMLVESGGG LVQPGNSLRL ScATSGFTFT DYYMSWVRQP PGKALEWLGF DATA SEQUENCE IAKGYTTEYS ASVKGRFTIS RDNSQSILYL QLRAEDSATY YcARDISPSF DATA SEQUENCE AYWGQGTLVT VSAATTTAPS VYPLVPGXXX XXGSSVTLGc LVKGYFPEPV DATA SEQUENCE TVKWNYGALS SGVRTVSSVL QSGFYSLSSL VTVPSSTWPS QTVIcNVAHP DATA SEQUENCE ASKTELIKRI EPR 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 0.000 176.556 176.600 -0.074 0.000 1.382 1 E CA 0.000 56.387 56.400 -0.022 0.000 0.976 1 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 2 V N 5.221 125.010 119.914 -0.207 0.000 2.555 2 V HA 0.366 4.485 4.120 -0.000 0.000 0.286 2 V C 0.369 176.353 176.094 -0.183 0.000 1.044 2 V CA 0.219 62.317 62.300 -0.338 0.000 1.026 2 V CB 1.055 32.160 31.823 -1.197 0.000 0.981 2 V HN 0.627 nan 8.190 nan 0.000 0.480 3 M N 5.901 125.472 119.600 -0.048 0.000 2.393 3 M HA 0.547 5.027 4.480 -0.000 0.000 0.299 3 M C -1.595 174.730 176.300 0.041 0.000 1.103 3 M CA -0.641 54.659 55.300 0.001 0.000 0.910 3 M CB 1.925 34.522 32.600 -0.005 0.000 1.659 3 M HN 0.339 nan 8.290 nan 0.000 0.445 4 L N 3.523 124.778 121.223 0.052 0.000 2.406 4 L HA 0.681 5.021 4.340 -0.000 0.000 0.272 4 L C -0.776 176.122 176.870 0.047 0.000 0.980 4 L CA -0.513 54.354 54.840 0.046 0.000 0.831 4 L CB 2.111 44.201 42.059 0.052 0.000 1.253 4 L HN 0.435 nan 8.230 nan 0.000 0.406 5 V N 2.734 122.659 119.914 0.018 0.000 2.447 5 V HA 0.428 4.547 4.120 -0.000 0.000 0.292 5 V C -0.375 175.743 176.094 0.040 0.000 1.021 5 V CA -0.858 61.461 62.300 0.032 0.000 0.850 5 V CB 1.674 33.504 31.823 0.011 0.000 1.005 5 V HN 0.643 nan 8.190 nan 0.000 0.426 6 E N 2.207 122.455 120.200 0.081 0.000 2.313 6 E HA 0.651 5.001 4.350 -0.000 0.000 0.276 6 E C -0.248 176.406 176.600 0.089 0.000 1.031 6 E CA 0.079 56.556 56.400 0.128 0.000 0.857 6 E CB 1.256 31.073 29.700 0.195 0.000 1.040 6 E HN 0.660 nan 8.360 nan 0.000 0.408 7 S N 0.625 116.379 115.700 0.091 0.000 2.599 7 S HA 0.749 5.219 4.470 -0.000 0.000 0.287 7 S C 0.550 175.168 174.600 0.030 0.000 1.105 7 S CA -0.288 57.940 58.200 0.046 0.000 0.899 7 S CB 1.902 65.122 63.200 0.033 0.000 1.100 7 S HN 0.759 nan 8.310 nan 0.000 0.482 8 G N 0.393 109.188 108.800 -0.009 0.000 2.255 8 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.196 8 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.196 8 G C 0.432 175.284 174.900 -0.080 0.000 0.998 8 G CA -0.194 44.879 45.100 -0.045 0.000 0.656 8 G HN 1.090 nan 8.290 nan 0.000 0.490 9 G N -0.370 108.391 108.800 -0.066 0.000 2.651 9 G HA2 0.734 4.694 3.960 -0.000 0.000 0.260 9 G HA3 0.734 4.694 3.960 -0.000 0.000 0.260 9 G C 0.784 175.638 174.900 -0.076 0.000 1.216 9 G CA 1.238 46.291 45.100 -0.078 0.000 0.913 9 G HN 1.838 nan 8.290 nan 0.000 0.535 10 G N -1.543 107.212 108.800 -0.076 0.000 2.291 10 G HA2 0.369 4.329 3.960 -0.000 0.000 0.249 10 G HA3 0.369 4.329 3.960 -0.000 0.000 0.249 10 G C -1.444 173.418 174.900 -0.064 0.000 1.340 10 G CA -0.217 44.836 45.100 -0.079 0.000 1.017 10 G HN 1.294 nan 8.290 nan 0.000 0.470 11 L N 0.505 121.701 121.223 -0.046 0.000 2.292 11 L HA 0.849 5.188 4.340 -0.000 0.000 0.284 11 L C -0.074 176.797 176.870 0.001 0.000 1.065 11 L CA -0.679 54.157 54.840 -0.007 0.000 0.806 11 L CB 1.386 43.467 42.059 0.037 0.000 1.175 11 L HN 1.179 nan 8.230 nan 0.000 0.431 12 V N 5.213 125.135 119.914 0.014 0.000 2.733 12 V HA 0.461 4.581 4.120 -0.000 0.000 0.306 12 V C -0.899 175.210 176.094 0.026 0.000 1.084 12 V CA -0.674 61.627 62.300 0.002 0.000 0.905 12 V CB 2.111 33.913 31.823 -0.036 0.000 1.010 12 V HN 0.823 nan 8.190 nan 0.000 0.424 13 Q N 6.075 125.888 119.800 0.021 0.000 2.340 13 Q HA 0.375 4.715 4.340 -0.000 0.000 0.249 13 Q C -2.451 173.561 176.000 0.020 0.000 0.957 13 Q CA -1.932 53.888 55.803 0.028 0.000 0.882 13 Q CB 0.646 29.396 28.738 0.020 0.000 1.235 13 Q HN 0.522 nan 8.270 nan 0.000 0.439 14 P HA -0.016 nan 4.420 nan 0.000 0.265 14 P C 0.736 178.044 177.300 0.015 0.000 1.187 14 P CA 1.093 64.208 63.100 0.025 0.000 0.766 14 P CB 0.372 32.087 31.700 0.025 0.000 0.820 15 G N 1.213 110.022 108.800 0.015 0.000 2.253 15 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.251 15 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.251 15 G C 0.543 175.442 174.900 -0.002 0.000 0.998 15 G CA -0.145 44.960 45.100 0.007 0.000 0.621 15 G HN 0.539 nan 8.290 nan 0.000 0.524 16 N N 0.718 119.413 118.700 -0.007 0.000 2.381 16 N HA 0.642 5.382 4.740 -0.000 0.000 0.254 16 N C 0.280 175.765 175.510 -0.041 0.000 1.264 16 N CA 0.380 53.416 53.050 -0.024 0.000 0.942 16 N CB 0.986 39.457 38.487 -0.026 0.000 1.190 16 N HN 0.306 nan 8.380 nan 0.000 0.495 17 S N -0.144 115.518 115.700 -0.064 0.000 2.681 17 S HA 0.749 5.219 4.470 -0.000 0.000 0.299 17 S C -0.935 173.584 174.600 -0.136 0.000 1.113 17 S CA -0.556 57.584 58.200 -0.101 0.000 1.013 17 S CB 1.455 64.597 63.200 -0.097 0.000 1.076 17 S HN 0.417 nan 8.310 nan 0.000 0.534 18 L N 1.592 122.693 121.223 -0.204 0.000 2.549 18 L HA 0.522 4.862 4.340 -0.000 0.000 0.259 18 L C -1.035 175.660 176.870 -0.292 0.000 0.934 18 L CA -0.324 54.380 54.840 -0.226 0.000 0.865 18 L CB 1.833 43.748 42.059 -0.241 0.000 1.352 18 L HN 0.698 nan 8.230 nan 0.000 0.410 19 R N 4.823 125.185 120.500 -0.231 0.000 2.338 19 R HA 0.725 5.065 4.340 -0.000 0.000 0.317 19 R C -1.459 174.727 176.300 -0.190 0.000 0.968 19 R CA -0.602 55.361 56.100 -0.229 0.000 0.849 19 R CB 0.844 31.043 30.300 -0.169 0.000 1.128 19 R HN 0.769 nan 8.270 nan 0.000 0.448 20 L N 2.915 123.976 121.223 -0.270 0.000 2.343 20 L HA 0.442 4.782 4.340 -0.000 0.000 0.275 20 L C 0.253 177.176 176.870 0.089 0.000 1.056 20 L CA -0.654 54.082 54.840 -0.172 0.000 0.804 20 L CB 1.776 43.591 42.059 -0.406 0.000 1.203 20 L HN 0.740 nan 8.230 nan 0.000 0.440 21 S N 0.500 116.321 115.700 0.201 0.000 2.600 21 S HA 0.579 5.049 4.470 -0.000 0.000 0.300 21 S C -0.866 173.860 174.600 0.210 0.000 1.087 21 S CA -0.791 57.535 58.200 0.211 0.000 0.965 21 S CB 1.989 65.291 63.200 0.171 0.000 1.089 21 S HN 0.730 nan 8.310 nan 0.000 0.496 22 c N 2.844 121.466 118.600 0.037 0.000 2.547 22 c HA 0.794 5.364 4.570 -0.000 0.000 0.327 22 c C 0.312 174.309 174.090 -0.156 0.000 1.076 22 c CA -0.149 56.158 56.329 -0.036 0.000 1.390 22 c CB -0.735 41.670 42.510 -0.175 0.000 1.918 22 c HN 1.176 nan 8.230 nan 0.000 0.438 23 A N 4.900 127.645 122.820 -0.125 0.000 2.366 23 A HA 0.716 5.036 4.320 -0.000 0.000 0.272 23 A C 0.514 178.006 177.584 -0.154 0.000 1.135 23 A CA 0.300 52.232 52.037 -0.174 0.000 0.804 23 A CB 0.384 19.311 19.000 -0.122 0.000 1.064 23 A HN 1.292 nan 8.150 nan 0.000 0.499 24 T N -0.302 114.106 114.554 -0.245 0.000 2.908 24 T HA 0.829 5.179 4.350 -0.000 0.000 0.290 24 T C -0.329 174.202 174.700 -0.281 0.000 1.034 24 T CA 0.018 62.007 62.100 -0.186 0.000 1.010 24 T CB 1.509 70.295 68.868 -0.135 0.000 1.068 24 T HN 1.800 nan 8.240 nan 0.000 0.481 25 S N -0.289 115.288 115.700 -0.206 0.000 2.565 25 S HA 0.712 5.182 4.470 -0.000 0.000 0.269 25 S C 0.566 175.092 174.600 -0.123 0.000 1.153 25 S CA -0.174 57.890 58.200 -0.228 0.000 0.835 25 S CB 1.002 64.118 63.200 -0.140 0.000 1.122 25 S HN 2.476 nan 8.310 nan 0.000 0.462 26 G N 0.289 109.016 108.800 -0.121 0.000 2.159 26 G HA2 0.024 3.984 3.960 -0.000 0.000 0.227 26 G HA3 0.024 3.984 3.960 -0.000 0.000 0.227 26 G C -0.249 174.719 174.900 0.114 0.000 0.986 26 G CA 0.461 45.558 45.100 -0.006 0.000 0.651 26 G HN 2.081 nan 8.290 nan 0.000 0.523 27 F N -2.349 117.546 119.950 -0.092 0.000 2.773 27 F HA 0.705 5.231 4.527 -0.000 0.000 0.314 27 F C -0.206 175.620 175.800 0.043 0.000 1.160 27 F CA -0.946 57.020 58.000 -0.058 0.000 0.920 27 F CB 0.460 39.340 39.000 -0.200 0.000 1.323 27 F HN 0.013 nan 8.300 nan 0.000 0.457 28 T N 3.389 118.092 114.554 0.249 0.000 2.848 28 T HA 0.089 4.439 4.350 -0.000 0.000 0.283 28 T C 0.725 175.617 174.700 0.320 0.000 0.919 28 T CA 0.036 62.256 62.100 0.200 0.000 1.071 28 T CB -0.373 68.631 68.868 0.227 0.000 0.912 28 T HN 0.578 nan 8.240 nan 0.000 0.570 29 F N 3.988 123.861 119.950 -0.128 0.000 2.063 29 F HA -0.239 4.288 4.527 -0.000 0.000 0.298 29 F C 2.654 178.596 175.800 0.237 0.000 1.109 29 F CA 2.335 60.306 58.000 -0.049 0.000 1.212 29 F CB -0.798 38.083 39.000 -0.199 0.000 0.973 29 F HN 0.595 nan 8.300 nan 0.000 0.480 30 T N -2.947 111.722 114.554 0.192 0.000 3.007 30 T HA -0.146 4.204 4.350 -0.000 0.000 0.270 30 T C 1.513 176.265 174.700 0.087 0.000 1.107 30 T CA 1.315 63.504 62.100 0.148 0.000 1.118 30 T CB -0.590 68.419 68.868 0.236 0.000 0.889 30 T HN 0.199 nan 8.240 nan 0.000 0.506 31 D N 0.222 120.707 120.400 0.141 0.000 2.348 31 D HA 0.091 4.731 4.640 -0.000 0.000 0.216 31 D C -0.427 175.785 176.300 -0.146 0.000 0.970 31 D CA 0.653 54.653 54.000 0.001 0.000 0.889 31 D CB -0.078 40.729 40.800 0.012 0.000 0.912 31 D HN 0.548 nan 8.370 nan 0.000 0.524 32 Y N -0.489 119.824 120.300 0.020 0.000 2.364 32 Y HA 0.234 4.784 4.550 -0.000 0.000 0.340 32 Y C -0.024 175.881 175.900 0.008 0.000 0.975 32 Y CA -1.300 56.815 58.100 0.025 0.000 1.089 32 Y CB 0.898 39.383 38.460 0.041 0.000 1.192 32 Y HN -0.211 nan 8.280 nan 0.000 0.454 33 Y N 3.188 123.427 120.300 -0.102 0.000 2.578 33 Y HA 0.121 4.671 4.550 -0.000 0.000 0.339 33 Y C 0.184 176.000 175.900 -0.140 0.000 1.231 33 Y CA -0.437 57.548 58.100 -0.191 0.000 1.461 33 Y CB 0.308 38.555 38.460 -0.355 0.000 1.323 33 Y HN 0.332 nan 8.280 nan 0.000 0.590 34 M N 1.897 121.498 119.600 0.003 0.000 2.395 34 M HA 0.343 4.823 4.480 -0.000 0.000 0.307 34 M C -0.541 175.739 176.300 -0.032 0.000 1.091 34 M CA -0.658 54.591 55.300 -0.086 0.000 0.919 34 M CB 2.022 34.566 32.600 -0.093 0.000 1.662 34 M HN 0.475 nan 8.290 nan 0.000 0.440 35 S N 1.274 116.840 115.700 -0.223 0.000 2.578 35 S HA 0.704 5.174 4.470 -0.000 0.000 0.301 35 S C -1.564 172.876 174.600 -0.267 0.000 1.091 35 S CA -0.541 57.621 58.200 -0.064 0.000 1.032 35 S CB 1.387 64.558 63.200 -0.049 0.000 1.064 35 S HN 0.587 nan 8.310 nan 0.000 0.508 36 W N 1.348 122.631 121.300 -0.028 0.000 2.573 36 W HA 0.676 5.336 4.660 -0.000 0.000 0.326 36 W C -0.958 175.583 176.519 0.037 0.000 1.049 36 W CA -0.471 56.891 57.345 0.027 0.000 1.220 36 W CB 1.326 30.832 29.460 0.076 0.000 1.373 36 W HN 0.274 nan 8.180 nan 0.000 0.507 37 V N 3.893 124.076 119.914 0.448 0.000 2.760 37 V HA 0.587 4.707 4.120 -0.000 0.000 0.309 37 V C -0.302 176.039 176.094 0.411 0.000 1.077 37 V CA -1.318 61.248 62.300 0.442 0.000 0.910 37 V CB 1.828 34.003 31.823 0.587 0.000 1.008 37 V HN 0.610 nan 8.190 nan 0.000 0.424 38 R N 2.987 123.603 120.500 0.193 0.000 2.892 38 R HA 0.856 5.196 4.340 -0.000 0.000 0.265 38 R C -1.033 175.287 176.300 0.033 0.000 1.025 38 R CA -0.928 55.096 56.100 -0.126 0.000 0.982 38 R CB 2.335 32.209 30.300 -0.710 0.000 1.185 38 R HN 0.640 nan 8.270 nan 0.000 0.484 39 Q N 1.610 121.391 119.800 -0.032 0.000 2.483 39 Q HA 0.354 4.693 4.340 -0.000 0.000 0.245 39 Q C -2.657 173.353 176.000 0.017 0.000 0.902 39 Q CA -2.083 53.762 55.803 0.070 0.000 0.767 39 Q CB 2.509 31.376 28.738 0.215 0.000 1.341 39 Q HN 0.466 nan 8.270 nan 0.000 0.453 40 P HA 0.100 nan 4.420 nan 0.000 0.269 40 P C -2.550 174.780 177.300 0.050 0.000 1.209 40 P CA -0.866 62.255 63.100 0.035 0.000 0.776 40 P CB 0.041 31.768 31.700 0.045 0.000 0.876 41 P HA -0.014 nan 4.420 nan 0.000 0.260 41 P C 1.061 178.397 177.300 0.060 0.000 1.172 41 P CA 1.590 64.725 63.100 0.057 0.000 0.760 41 P CB -0.147 31.590 31.700 0.062 0.000 0.773 42 G N 1.605 110.439 108.800 0.057 0.000 2.199 42 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.254 42 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.254 42 G C 0.362 175.290 174.900 0.047 0.000 0.982 42 G CA 0.089 45.220 45.100 0.052 0.000 0.632 42 G HN 0.492 nan 8.290 nan 0.000 0.529 43 K N 0.127 120.558 120.400 0.052 0.000 2.380 43 K HA 0.868 5.188 4.320 -0.000 0.000 0.243 43 K C 0.634 177.267 176.600 0.054 0.000 1.071 43 K CA -0.020 56.296 56.287 0.050 0.000 0.942 43 K CB 0.738 33.269 32.500 0.050 0.000 1.324 43 K HN 0.651 nan 8.250 nan 0.000 0.517 44 A N 0.671 123.525 122.820 0.056 0.000 2.304 44 A HA 0.443 4.763 4.320 -0.000 0.000 0.271 44 A C 0.035 177.673 177.584 0.091 0.000 1.091 44 A CA -0.477 51.597 52.037 0.062 0.000 0.812 44 A CB -0.143 18.892 19.000 0.057 0.000 1.056 44 A HN 0.515 nan 8.150 nan 0.000 0.489 45 L N 0.907 122.195 121.223 0.108 0.000 2.453 45 L HA 0.265 4.605 4.340 -0.000 0.000 0.272 45 L C 0.698 177.686 176.870 0.196 0.000 1.182 45 L CA 0.314 55.259 54.840 0.175 0.000 0.858 45 L CB 0.369 42.545 42.059 0.195 0.000 1.120 45 L HN 0.820 nan 8.230 nan 0.000 0.474 46 E N 2.829 123.164 120.200 0.226 0.000 2.216 46 E HA 0.115 4.465 4.350 -0.000 0.000 0.260 46 E C -1.438 175.357 176.600 0.326 0.000 0.880 46 E CA -0.824 55.717 56.400 0.236 0.000 0.765 46 E CB 1.067 30.857 29.700 0.150 0.000 1.174 46 E HN 0.486 nan 8.360 nan 0.000 0.417 47 W N 6.492 127.917 121.300 0.208 0.000 2.251 47 W HA 0.115 4.775 4.660 -0.000 0.000 0.327 47 W C -0.257 176.394 176.519 0.221 0.000 1.361 47 W CA 0.111 57.605 57.345 0.249 0.000 1.234 47 W CB 0.555 30.158 29.460 0.238 0.000 1.212 47 W HN 0.677 nan 8.180 nan 0.000 0.557 48 L N 5.463 126.399 121.223 -0.478 0.000 2.470 48 L HA 0.490 4.830 4.340 -0.000 0.000 0.219 48 L C 1.208 177.591 176.870 -0.812 0.000 1.071 48 L CA 0.523 55.136 54.840 -0.379 0.000 0.850 48 L CB -0.492 41.590 42.059 0.039 0.000 1.040 48 L HN 0.655 nan 8.230 nan 0.000 0.475 49 G N 0.049 107.888 108.800 -1.602 0.000 2.321 49 G HA2 0.338 4.298 3.960 -0.000 0.000 0.298 49 G HA3 0.338 4.298 3.960 -0.000 0.000 0.298 49 G C -1.897 172.784 174.900 -0.365 0.000 1.385 49 G CA -0.502 43.849 45.100 -1.248 0.000 0.856 49 G HN -0.095 nan 8.290 nan 0.000 0.584 50 F N -0.954 119.051 119.950 0.091 0.000 2.664 50 F HA 0.928 5.455 4.527 -0.000 0.000 0.317 50 F C -0.825 175.005 175.800 0.050 0.000 1.108 50 F CA -2.354 55.770 58.000 0.207 0.000 0.957 50 F CB 1.145 40.407 39.000 0.436 0.000 1.365 50 F HN 0.747 nan 8.300 nan 0.000 0.475 51 I N 0.366 121.185 120.570 0.416 0.000 3.294 51 I HA 0.579 4.749 4.170 -0.000 0.000 0.311 51 I C 1.270 177.312 176.117 -0.124 0.000 1.111 51 I CA -0.494 60.916 61.300 0.183 0.000 0.976 51 I CB 2.050 40.146 38.000 0.160 0.000 1.260 51 I HN 1.090 nan 8.210 nan 0.000 0.474 52 A N 2.139 124.778 122.820 -0.302 0.000 3.915 52 A HA -0.335 3.985 4.320 -0.000 0.000 0.252 52 A C 1.482 178.960 177.584 -0.176 0.000 2.081 52 A CA 2.508 54.433 52.037 -0.186 0.000 1.025 52 A CB -1.301 17.629 19.000 -0.116 0.000 0.963 52 A HN 0.704 nan 8.150 nan 0.000 0.510 53 K N -1.516 118.752 120.400 -0.220 0.000 2.404 53 K HA 0.315 4.635 4.320 -0.000 0.000 0.194 53 K C 1.247 177.729 176.600 -0.196 0.000 1.023 53 K CA 0.910 57.091 56.287 -0.176 0.000 1.094 53 K CB -0.172 32.220 32.500 -0.181 0.000 0.841 53 K HN 1.581 nan 8.250 nan 0.000 0.523 54 G N 1.528 110.152 108.800 -0.292 0.000 2.137 54 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.237 54 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.237 54 G C -0.242 174.595 174.900 -0.103 0.000 1.002 54 G CA -0.089 44.881 45.100 -0.216 0.000 0.702 54 G HN 0.222 nan 8.290 nan 0.000 0.515 55 Y N -1.088 119.152 120.300 -0.101 0.000 3.491 55 Y HA -0.276 4.273 4.550 -0.000 0.000 0.215 55 Y C 1.683 177.550 175.900 -0.056 0.000 1.219 55 Y CA 1.415 59.458 58.100 -0.094 0.000 1.485 55 Y CB -2.769 35.671 38.460 -0.033 0.000 1.450 55 Y HN 1.053 nan 8.280 nan 0.000 0.603 56 T N -2.078 112.495 114.554 0.032 0.000 2.899 56 T HA 0.584 4.934 4.350 -0.000 0.000 0.295 56 T C 0.614 175.357 174.700 0.071 0.000 1.033 56 T CA -0.225 61.907 62.100 0.053 0.000 1.084 56 T CB 2.199 71.085 68.868 0.031 0.000 0.979 56 T HN 0.421 nan 8.240 nan 0.000 0.532 57 T N -0.182 114.404 114.554 0.054 0.000 2.925 57 T HA 0.703 5.053 4.350 -0.000 0.000 0.285 57 T C -0.968 173.604 174.700 -0.213 0.000 1.021 57 T CA -0.998 61.064 62.100 -0.064 0.000 1.042 57 T CB 1.602 70.398 68.868 -0.121 0.000 1.037 57 T HN 0.683 nan 8.240 nan 0.000 0.481 58 E N 0.950 120.860 120.200 -0.482 0.000 2.356 58 E HA 0.446 4.796 4.350 -0.000 0.000 0.275 58 E C -1.621 174.524 176.600 -0.758 0.000 0.904 58 E CA -0.573 55.530 56.400 -0.494 0.000 0.757 58 E CB 2.302 31.791 29.700 -0.351 0.000 1.232 58 E HN 0.758 nan 8.360 nan 0.000 0.442 59 Y N -0.449 119.834 120.300 -0.029 0.000 2.576 59 Y HA 0.296 4.846 4.550 -0.000 0.000 0.346 59 Y C 0.651 176.541 175.900 -0.016 0.000 1.018 59 Y CA -0.984 57.045 58.100 -0.118 0.000 1.050 59 Y CB 1.707 40.128 38.460 -0.066 0.000 1.280 59 Y HN 0.425 nan 8.280 nan 0.000 0.474 60 S N 0.295 116.038 115.700 0.071 0.000 2.585 60 S HA 0.423 4.893 4.470 -0.000 0.000 0.273 60 S C 1.162 175.822 174.600 0.101 0.000 1.339 60 S CA -0.198 58.103 58.200 0.169 0.000 1.028 60 S CB 1.374 64.655 63.200 0.136 0.000 0.906 60 S HN 0.941 nan 8.310 nan 0.000 0.528 61 A N 2.205 125.084 122.820 0.098 0.000 1.978 61 A HA -0.088 4.232 4.320 -0.000 0.000 0.220 61 A C 2.426 180.006 177.584 -0.008 0.000 1.170 61 A CA 1.962 54.028 52.037 0.047 0.000 0.636 61 A CB -1.603 17.426 19.000 0.049 0.000 0.810 61 A HN 1.403 nan 8.150 nan 0.000 0.448 62 S N -0.500 115.192 115.700 -0.014 0.000 2.447 62 S HA -0.042 4.427 4.470 -0.000 0.000 0.233 62 S C 1.287 175.772 174.600 -0.191 0.000 1.006 62 S CA 1.417 59.575 58.200 -0.071 0.000 0.957 62 S CB -0.555 62.622 63.200 -0.038 0.000 0.773 62 S HN 1.217 nan 8.310 nan 0.000 0.507 63 V N -3.691 116.088 119.914 -0.225 0.000 3.398 63 V HA 0.435 4.555 4.120 -0.000 0.000 0.298 63 V C 0.252 176.162 176.094 -0.307 0.000 1.496 63 V CA -0.783 61.249 62.300 -0.446 0.000 1.044 63 V CB -0.590 30.821 31.823 -0.687 0.000 0.880 63 V HN 0.142 nan 8.190 nan 0.000 0.443 64 K N 1.918 122.225 120.400 -0.154 0.000 2.511 64 K HA 0.207 4.527 4.320 -0.000 0.000 0.277 64 K C 1.437 177.950 176.600 -0.144 0.000 1.025 64 K CA 1.475 57.697 56.287 -0.108 0.000 1.112 64 K CB 0.092 32.586 32.500 -0.011 0.000 0.859 64 K HN 0.931 nan 8.250 nan 0.000 0.485 65 G N 2.989 111.683 108.800 -0.176 0.000 2.205 65 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.261 65 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.261 65 G C 0.909 175.740 174.900 -0.115 0.000 0.980 65 G CA 0.727 45.755 45.100 -0.121 0.000 0.632 65 G HN 0.690 nan 8.290 nan 0.000 0.533 66 R N -1.547 118.867 120.500 -0.143 0.000 2.194 66 R HA 0.465 4.804 4.340 -0.000 0.000 0.194 66 R C 0.109 176.513 176.300 0.174 0.000 0.985 66 R CA 0.099 56.172 56.100 -0.044 0.000 1.104 66 R CB 0.267 30.484 30.300 -0.138 0.000 1.092 66 R HN 0.167 nan 8.270 nan 0.000 0.555 67 F N 0.189 119.977 119.950 -0.270 0.000 2.450 67 F HA 0.481 5.008 4.527 -0.000 0.000 0.332 67 F C 0.123 175.638 175.800 -0.475 0.000 1.093 67 F CA -0.879 56.943 58.000 -0.297 0.000 1.003 67 F CB 2.018 40.879 39.000 -0.232 0.000 1.151 67 F HN -0.243 nan 8.300 nan 0.000 0.474 68 T N 3.922 118.390 114.554 -0.143 0.000 2.893 68 T HA 0.718 5.068 4.350 -0.000 0.000 0.291 68 T C -0.649 174.109 174.700 0.097 0.000 1.028 68 T CA -0.449 61.591 62.100 -0.100 0.000 0.995 68 T CB 1.616 70.451 68.868 -0.056 0.000 1.051 68 T HN 0.294 nan 8.240 nan 0.000 0.470 69 I N 2.652 123.429 120.570 0.345 0.000 2.509 69 I HA 0.603 4.773 4.170 -0.000 0.000 0.293 69 I C 0.062 176.346 176.117 0.278 0.000 1.020 69 I CA -0.518 60.977 61.300 0.325 0.000 1.088 69 I CB 2.050 40.308 38.000 0.430 0.000 1.267 69 I HN 0.713 nan 8.210 nan 0.000 0.430 70 S N 5.922 121.794 115.700 0.286 0.000 2.685 70 S HA 0.831 5.301 4.470 -0.000 0.000 0.282 70 S C -0.990 173.804 174.600 0.324 0.000 1.159 70 S CA -1.008 57.341 58.200 0.248 0.000 0.833 70 S CB 2.568 65.877 63.200 0.181 0.000 1.151 70 S HN 0.763 nan 8.310 nan 0.000 0.485 71 R N 0.152 120.793 120.500 0.235 0.000 2.626 71 R HA 0.575 4.915 4.340 -0.000 0.000 0.274 71 R C -2.183 174.225 176.300 0.180 0.000 1.031 71 R CA -0.643 55.603 56.100 0.242 0.000 0.898 71 R CB 1.446 31.874 30.300 0.213 0.000 1.222 71 R HN 0.579 nan 8.270 nan 0.000 0.455 72 D N 1.954 122.464 120.400 0.183 0.000 2.443 72 D HA 0.178 4.818 4.640 -0.000 0.000 0.221 72 D C -0.371 175.944 176.300 0.024 0.000 1.097 72 D CA -0.463 53.601 54.000 0.106 0.000 0.865 72 D CB 0.903 41.801 40.800 0.163 0.000 1.034 72 D HN 0.690 nan 8.370 nan 0.000 0.511 73 N N 1.010 119.737 118.700 0.045 0.000 2.521 73 N HA -0.094 4.646 4.740 -0.000 0.000 0.188 73 N C 1.471 177.010 175.510 0.048 0.000 1.146 73 N CA 0.340 53.460 53.050 0.117 0.000 0.893 73 N CB 0.398 38.923 38.487 0.062 0.000 0.975 73 N HN 0.333 nan 8.380 nan 0.000 0.451 74 S N -0.457 115.238 115.700 -0.008 0.000 2.492 74 S HA 0.069 4.538 4.470 -0.000 0.000 0.218 74 S C 1.565 176.119 174.600 -0.077 0.000 1.016 74 S CA 0.147 58.333 58.200 -0.024 0.000 0.916 74 S CB 0.287 63.481 63.200 -0.010 0.000 0.791 74 S HN 0.186 nan 8.310 nan 0.000 0.513 75 Q N 0.521 120.247 119.800 -0.123 0.000 2.281 75 Q HA 0.334 4.674 4.340 -0.000 0.000 0.215 75 Q C -0.495 175.296 176.000 -0.349 0.000 0.867 75 Q CA 0.113 55.810 55.803 -0.177 0.000 0.940 75 Q CB 0.639 29.305 28.738 -0.119 0.000 1.111 75 Q HN 0.521 nan 8.270 nan 0.000 0.513 76 S N 0.706 116.090 115.700 -0.527 0.000 3.783 76 S HA -0.159 4.311 4.470 -0.000 0.000 0.360 76 S C -0.245 173.577 174.600 -1.297 0.000 1.006 76 S CA 0.439 57.911 58.200 -1.214 0.000 1.115 76 S CB -1.456 61.244 63.200 -0.832 0.000 0.893 76 S HN 0.352 nan 8.310 nan 0.000 0.475 77 I N 0.955 120.987 120.570 -0.897 0.000 2.474 77 I HA 0.586 4.755 4.170 -0.000 0.000 0.294 77 I C -0.112 175.698 176.117 -0.512 0.000 1.005 77 I CA -0.890 60.017 61.300 -0.654 0.000 1.113 77 I CB 1.653 39.322 38.000 -0.552 0.000 1.289 77 I HN 0.220 nan 8.210 nan 0.000 0.436 78 L N 7.226 128.249 121.223 -0.334 0.000 2.309 78 L HA 0.547 4.887 4.340 -0.000 0.000 0.282 78 L C -1.487 175.332 176.870 -0.085 0.000 1.036 78 L CA 0.051 54.869 54.840 -0.036 0.000 0.806 78 L CB 0.857 42.972 42.059 0.094 0.000 1.220 78 L HN 0.313 nan 8.230 nan 0.000 0.429 79 Y N 4.512 125.056 120.300 0.407 0.000 2.524 79 Y HA 0.685 5.235 4.550 -0.000 0.000 0.344 79 Y C -0.791 175.221 175.900 0.187 0.000 1.012 79 Y CA -0.861 57.415 58.100 0.293 0.000 1.068 79 Y CB 1.917 40.433 38.460 0.093 0.000 1.249 79 Y HN 0.531 nan 8.280 nan 0.000 0.468 80 L N 2.725 123.845 121.223 -0.172 0.000 2.372 80 L HA 0.537 4.877 4.340 -0.000 0.000 0.274 80 L C -1.029 175.552 176.870 -0.481 0.000 0.988 80 L CA -0.634 53.811 54.840 -0.658 0.000 0.833 80 L CB 1.508 42.543 42.059 -1.706 0.000 1.236 80 L HN 0.674 nan 8.230 nan 0.000 0.410 81 Q N 4.403 123.999 119.800 -0.340 0.000 2.230 81 Q HA 0.865 5.205 4.340 -0.000 0.000 0.253 81 Q C -1.852 173.874 176.000 -0.457 0.000 0.919 81 Q CA -0.067 55.543 55.803 -0.321 0.000 0.908 81 Q CB 1.379 30.008 28.738 -0.182 0.000 1.245 81 Q HN 0.753 nan 8.270 nan 0.000 0.437 82 L N 2.736 123.997 121.223 0.063 0.000 2.700 82 L HA 0.534 4.874 4.340 -0.000 0.000 0.255 82 L C -1.070 175.842 176.870 0.071 0.000 0.933 82 L CA -0.732 54.163 54.840 0.091 0.000 0.920 82 L CB 2.208 44.293 42.059 0.044 0.000 1.472 82 L HN 0.564 nan 8.230 nan 0.000 0.426 83 R N 0.265 120.818 120.500 0.088 0.000 2.919 83 R HA 0.732 5.072 4.340 -0.000 0.000 0.260 83 R C 0.679 177.027 176.300 0.080 0.000 1.067 83 R CA 0.117 56.256 56.100 0.066 0.000 1.003 83 R CB 1.465 31.794 30.300 0.047 0.000 1.192 83 R HN 0.690 nan 8.270 nan 0.000 0.488 84 A N 0.878 123.739 122.820 0.068 0.000 1.940 84 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 84 A C 1.202 178.838 177.584 0.087 0.000 1.176 84 A CA 1.852 53.936 52.037 0.078 0.000 0.631 84 A CB -0.490 18.549 19.000 0.065 0.000 0.814 84 A HN 0.793 nan 8.150 nan 0.000 0.446 85 E N 0.724 120.969 120.200 0.074 0.000 2.409 85 E HA -0.099 4.251 4.350 -0.000 0.000 0.198 85 E C 0.712 177.374 176.600 0.104 0.000 1.024 85 E CA 1.029 57.473 56.400 0.073 0.000 0.861 85 E CB -0.151 29.577 29.700 0.048 0.000 0.788 85 E HN 0.568 nan 8.360 nan 0.000 0.521 86 D N 0.234 120.721 120.400 0.145 0.000 2.349 86 D HA 0.027 4.667 4.640 -0.000 0.000 0.224 86 D C -0.206 176.260 176.300 0.277 0.000 1.029 86 D CA 0.266 54.416 54.000 0.251 0.000 0.879 86 D CB 0.126 41.115 40.800 0.316 0.000 0.906 86 D HN -0.037 nan 8.370 nan 0.000 0.528 87 S N 0.743 116.552 115.700 0.181 0.000 2.481 87 S HA 0.464 4.934 4.470 -0.000 0.000 0.282 87 S C 0.261 174.948 174.600 0.144 0.000 1.243 87 S CA -0.321 57.978 58.200 0.165 0.000 1.078 87 S CB 0.949 64.223 63.200 0.123 0.000 0.916 87 S HN 0.338 nan 8.310 nan 0.000 0.495 88 A N 3.275 126.201 122.820 0.177 0.000 2.567 88 A HA 0.609 4.929 4.320 -0.000 0.000 0.291 88 A C -0.476 177.145 177.584 0.061 0.000 1.048 88 A CA -0.969 51.093 52.037 0.042 0.000 0.661 88 A CB 0.546 19.449 19.000 -0.161 0.000 1.288 88 A HN 0.477 nan 8.150 nan 0.000 0.424 89 T N 1.678 116.199 114.554 -0.055 0.000 2.794 89 T HA 0.503 4.853 4.350 -0.000 0.000 0.296 89 T C -1.065 173.491 174.700 -0.240 0.000 0.949 89 T CA 0.861 62.891 62.100 -0.117 0.000 1.101 89 T CB -0.285 68.448 68.868 -0.226 0.000 0.905 89 T HN 0.318 nan 8.240 nan 0.000 0.516 90 Y N 2.408 122.625 120.300 -0.138 0.000 2.331 90 Y HA 0.444 4.994 4.550 -0.000 0.000 0.338 90 Y C -0.311 175.623 175.900 0.057 0.000 0.992 90 Y CA -1.035 57.096 58.100 0.052 0.000 1.121 90 Y CB 0.778 39.303 38.460 0.107 0.000 1.184 90 Y HN 0.573 nan 8.280 nan 0.000 0.469 91 Y N 1.918 122.500 120.300 0.469 0.000 2.409 91 Y HA 0.505 5.055 4.550 -0.000 0.000 0.339 91 Y C 0.298 176.292 175.900 0.157 0.000 1.033 91 Y CA -1.393 56.925 58.100 0.363 0.000 1.094 91 Y CB 1.138 39.881 38.460 0.472 0.000 1.210 91 Y HN 0.694 nan 8.280 nan 0.000 0.456 92 c N 0.879 119.427 118.600 -0.087 0.000 2.370 92 c HA 0.994 5.564 4.570 -0.000 0.000 0.354 92 c C 0.031 173.873 174.090 -0.413 0.000 1.218 92 c CA -0.725 55.191 56.329 -0.688 0.000 2.154 92 c CB 0.060 41.900 42.510 -1.116 0.000 2.391 92 c HN 1.005 nan 8.230 nan 0.000 0.540 93 A N 2.879 125.326 122.820 -0.622 0.000 2.455 93 A HA 0.736 5.056 4.320 -0.000 0.000 0.300 93 A C -0.437 176.741 177.584 -0.677 0.000 1.040 93 A CA -0.626 50.939 52.037 -0.787 0.000 0.697 93 A CB 0.907 19.033 19.000 -1.456 0.000 1.265 93 A HN 1.020 nan 8.150 nan 0.000 0.407 94 R N 1.829 122.035 120.500 -0.490 0.000 2.370 94 R HA 0.163 4.503 4.340 -0.000 0.000 0.309 94 R C -0.582 175.510 176.300 -0.348 0.000 1.059 94 R CA -0.053 55.816 56.100 -0.385 0.000 0.981 94 R CB 0.356 30.348 30.300 -0.513 0.000 0.972 94 R HN 0.881 nan 8.270 nan 0.000 0.437 95 D N 3.313 123.572 120.400 -0.236 0.000 2.481 95 D HA 0.170 4.809 4.640 -0.000 0.000 0.283 95 D C 0.505 176.848 176.300 0.073 0.000 1.192 95 D CA -0.464 53.466 54.000 -0.117 0.000 1.100 95 D CB 0.463 41.199 40.800 -0.106 0.000 1.166 95 D HN 0.527 nan 8.370 nan 0.000 0.584 96 I N -1.159 119.349 120.570 -0.104 0.000 2.945 96 I HA 0.300 4.470 4.170 -0.000 0.000 0.292 96 I C -0.110 175.796 176.117 -0.352 0.000 1.093 96 I CA -0.437 60.717 61.300 -0.245 0.000 1.336 96 I CB 1.253 38.973 38.000 -0.467 0.000 1.435 96 I HN 0.148 nan 8.210 nan 0.000 0.593 97 S N 2.161 117.596 115.700 -0.442 0.000 2.259 97 S HA 0.452 4.922 4.470 -0.000 0.000 0.181 97 S C -2.063 172.320 174.600 -0.360 0.000 1.589 97 S CA -0.963 56.882 58.200 -0.592 0.000 1.234 97 S CB 0.908 63.370 63.200 -1.230 0.000 1.119 97 S HN 0.676 nan 8.310 nan 0.000 0.458 98 P HA 0.235 nan 4.420 nan 0.000 0.255 98 P C 0.577 177.799 177.300 -0.130 0.000 1.248 98 P CA 0.015 62.995 63.100 -0.199 0.000 0.807 98 P CB 0.243 31.817 31.700 -0.211 0.000 1.150 99 S N -1.113 114.510 115.700 -0.128 0.000 2.523 99 S HA 0.266 4.736 4.470 -0.000 0.000 0.217 99 S C 0.382 174.929 174.600 -0.088 0.000 0.996 99 S CA -0.310 57.836 58.200 -0.090 0.000 0.921 99 S CB -0.196 62.958 63.200 -0.077 0.000 0.829 99 S HN 0.144 nan 8.310 nan 0.000 0.495 100 F N 1.782 121.723 119.950 -0.016 0.000 2.303 100 F HA 0.408 4.935 4.527 -0.000 0.000 0.368 100 F C 1.367 177.137 175.800 -0.050 0.000 1.105 100 F CA -1.079 56.855 58.000 -0.111 0.000 1.153 100 F CB 0.872 39.690 39.000 -0.303 0.000 1.362 100 F HN 0.165 nan 8.300 nan 0.000 0.511 101 A N 3.622 126.475 122.820 0.056 0.000 2.014 101 A HA -0.011 4.309 4.320 -0.000 0.000 0.218 101 A C -0.207 177.124 177.584 -0.421 0.000 1.163 101 A CA 1.165 53.101 52.037 -0.170 0.000 0.652 101 A CB -0.168 18.714 19.000 -0.196 0.000 0.808 101 A HN 0.652 nan 8.150 nan 0.000 0.449 102 Y N -3.402 116.882 120.300 -0.027 0.000 2.524 102 Y HA 0.525 5.075 4.550 -0.000 0.000 0.347 102 Y C -0.944 174.935 175.900 -0.036 0.000 1.005 102 Y CA -1.059 57.057 58.100 0.026 0.000 1.025 102 Y CB 1.324 39.710 38.460 -0.124 0.000 1.275 102 Y HN 0.248 nan 8.280 nan 0.000 0.460 103 W N 0.451 121.814 121.300 0.104 0.000 2.864 103 W HA 0.709 5.369 4.660 -0.000 0.000 0.343 103 W C 0.304 176.883 176.519 0.101 0.000 1.109 103 W CA -1.207 56.174 57.345 0.060 0.000 1.192 103 W CB 1.415 30.866 29.460 -0.014 0.000 1.426 103 W HN 0.697 nan 8.180 nan 0.000 0.529 104 G N 0.921 109.928 108.800 0.345 0.000 2.588 104 G HA2 0.252 4.212 3.960 -0.000 0.000 0.278 104 G HA3 0.252 4.212 3.960 -0.000 0.000 0.278 104 G C 0.591 175.727 174.900 0.394 0.000 1.307 104 G CA -0.305 44.968 45.100 0.287 0.000 1.016 104 G HN 0.499 nan 8.290 nan 0.000 0.503 105 Q N -0.398 119.571 119.800 0.282 0.000 2.432 105 Q HA 0.248 4.588 4.340 -0.000 0.000 0.205 105 Q C 0.874 177.036 176.000 0.270 0.000 0.945 105 Q CA 1.003 56.968 55.803 0.270 0.000 0.924 105 Q CB -0.351 28.478 28.738 0.152 0.000 1.016 105 Q HN 1.823 nan 8.270 nan 0.000 0.503 106 G N 0.410 109.330 108.800 0.200 0.000 2.712 106 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.686 106 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.686 106 G C -1.052 173.824 174.900 -0.040 0.000 1.321 106 G CA -0.104 44.933 45.100 -0.105 0.000 0.813 106 G HN 0.393 nan 8.290 nan 0.000 0.599 107 T N 0.321 114.862 114.554 -0.021 0.000 2.881 107 T HA 0.557 4.907 4.350 -0.000 0.000 0.290 107 T C -0.300 174.413 174.700 0.022 0.000 1.000 107 T CA -0.481 61.627 62.100 0.013 0.000 0.978 107 T CB 1.175 70.070 68.868 0.045 0.000 0.997 107 T HN 1.428 nan 8.240 nan 0.000 0.443 108 L N 6.584 127.803 121.223 -0.006 0.000 2.313 108 L HA 0.606 4.946 4.340 -0.000 0.000 0.282 108 L C -0.788 176.092 176.870 0.016 0.000 1.092 108 L CA 0.076 54.921 54.840 0.008 0.000 0.831 108 L CB 0.749 42.788 42.059 -0.034 0.000 1.159 108 L HN 0.470 nan 8.230 nan 0.000 0.442 109 V N 4.329 124.297 119.914 0.090 0.000 2.384 109 V HA 0.481 4.601 4.120 -0.000 0.000 0.287 109 V C 0.150 176.283 176.094 0.066 0.000 1.020 109 V CA -0.450 61.877 62.300 0.043 0.000 0.850 109 V CB 1.483 33.305 31.823 -0.001 0.000 0.987 109 V HN 0.854 nan 8.190 nan 0.000 0.436 110 T N 4.245 118.807 114.554 0.013 0.000 2.812 110 T HA 0.608 4.958 4.350 -0.000 0.000 0.282 110 T C -0.833 173.901 174.700 0.057 0.000 0.990 110 T CA -0.487 61.632 62.100 0.032 0.000 0.960 110 T CB 1.385 70.231 68.868 -0.037 0.000 0.948 110 T HN 0.302 nan 8.240 nan 0.000 0.438 111 V N 4.852 124.820 119.914 0.091 0.000 2.304 111 V HA 0.689 4.808 4.120 -0.000 0.000 0.269 111 V C 0.271 176.437 176.094 0.119 0.000 1.036 111 V CA -0.494 61.859 62.300 0.089 0.000 0.840 111 V CB 0.487 32.359 31.823 0.082 0.000 1.036 111 V HN 1.005 nan 8.190 nan 0.000 0.466 112 S N 3.279 119.062 115.700 0.138 0.000 2.537 112 S HA 0.675 5.145 4.470 -0.000 0.000 0.270 112 S C 0.674 175.339 174.600 0.107 0.000 1.142 112 S CA 0.204 58.498 58.200 0.156 0.000 0.870 112 S CB 2.103 65.495 63.200 0.321 0.000 1.112 112 S HN 0.867 nan 8.310 nan 0.000 0.466 113 A N 2.280 125.129 122.820 0.047 0.000 2.235 113 A HA 0.600 4.919 4.320 -0.000 0.000 0.208 113 A C 1.155 178.738 177.584 -0.001 0.000 1.172 113 A CA 0.834 52.882 52.037 0.018 0.000 0.786 113 A CB -0.892 18.104 19.000 -0.007 0.000 0.804 113 A HN 1.188 nan 8.150 nan 0.000 0.479 114 A N -0.547 122.265 122.820 -0.013 0.000 2.267 114 A HA 0.555 4.875 4.320 -0.000 0.000 0.271 114 A C 0.557 178.166 177.584 0.042 0.000 1.131 114 A CA 0.232 52.209 52.037 -0.101 0.000 0.818 114 A CB -0.085 18.641 19.000 -0.456 0.000 1.118 114 A HN 0.272 nan 8.150 nan 0.000 0.501 115 T N 0.393 114.966 114.554 0.031 0.000 2.945 115 T HA 0.508 4.858 4.350 -0.000 0.000 0.286 115 T C -0.036 174.824 174.700 0.267 0.000 1.025 115 T CA -0.213 61.964 62.100 0.128 0.000 1.039 115 T CB 1.222 70.145 68.868 0.092 0.000 1.068 115 T HN 0.586 nan 8.240 nan 0.000 0.497 116 T N 3.192 117.901 114.554 0.258 0.000 2.832 116 T HA 0.492 4.842 4.350 -0.000 0.000 0.296 116 T C 0.366 175.254 174.700 0.314 0.000 0.968 116 T CA -0.462 61.829 62.100 0.319 0.000 1.107 116 T CB 0.274 69.270 68.868 0.212 0.000 0.916 116 T HN 0.782 nan 8.240 nan 0.000 0.517 117 T N -0.041 114.758 114.554 0.409 0.000 2.879 117 T HA 0.729 5.079 4.350 -0.000 0.000 0.290 117 T C -0.092 174.769 174.700 0.270 0.000 0.993 117 T CA -1.001 61.296 62.100 0.329 0.000 0.975 117 T CB 1.410 70.516 68.868 0.398 0.000 0.981 117 T HN 0.664 nan 8.240 nan 0.000 0.439 118 A N 4.960 127.885 122.820 0.175 0.000 2.425 118 A HA 0.672 4.992 4.320 -0.000 0.000 0.242 118 A C -2.069 175.505 177.584 -0.017 0.000 1.077 118 A CA -1.303 50.784 52.037 0.083 0.000 0.781 118 A CB -0.471 18.581 19.000 0.087 0.000 1.020 118 A HN 0.777 nan 8.150 nan 0.000 0.494 119 P HA 0.259 nan 4.420 nan 0.000 0.277 119 P C -0.549 176.695 177.300 -0.094 0.000 1.240 119 P CA -0.216 62.853 63.100 -0.053 0.000 0.798 119 P CB 1.050 32.664 31.700 -0.144 0.000 0.979 120 S N 0.395 116.023 115.700 -0.119 0.000 2.525 120 S HA 0.456 4.926 4.470 -0.000 0.000 0.290 120 S C -0.234 174.122 174.600 -0.407 0.000 1.152 120 S CA -0.570 57.460 58.200 -0.283 0.000 1.072 120 S CB 0.809 63.827 63.200 -0.305 0.000 1.027 120 S HN 0.203 nan 8.310 nan 0.000 0.500 121 V N 4.036 123.639 119.914 -0.518 0.000 2.483 121 V HA 0.461 4.581 4.120 -0.000 0.000 0.297 121 V C -1.445 174.353 176.094 -0.493 0.000 1.027 121 V CA -0.665 61.396 62.300 -0.399 0.000 0.855 121 V CB 0.813 32.503 31.823 -0.221 0.000 0.995 121 V HN 0.816 nan 8.190 nan 0.000 0.424 122 Y N 5.191 125.496 120.300 0.007 0.000 2.528 122 Y HA 0.661 5.211 4.550 -0.001 0.000 0.335 122 Y C -2.333 173.586 175.900 0.032 0.000 1.093 122 Y CA -3.160 54.951 58.100 0.018 0.000 1.134 122 Y CB 1.472 39.944 38.460 0.021 0.000 1.253 122 Y HN 0.413 nan 8.280 nan 0.000 0.478 123 P HA 0.284 nan 4.420 nan 0.000 0.278 123 P C -1.029 176.357 177.300 0.144 0.000 1.238 123 P CA -0.326 62.867 63.100 0.156 0.000 0.794 123 P CB 0.920 32.711 31.700 0.152 0.000 0.955 124 L N 2.744 124.040 121.223 0.122 0.000 2.313 124 L HA 0.452 4.792 4.340 -0.000 0.000 0.273 124 L C -0.050 176.844 176.870 0.040 0.000 1.028 124 L CA -0.763 54.125 54.840 0.080 0.000 0.871 124 L CB 0.959 43.062 42.059 0.073 0.000 1.242 124 L HN 0.179 nan 8.230 nan 0.000 0.434 125 V N 1.025 120.977 119.914 0.063 0.000 2.962 125 V HA 0.713 4.833 4.120 -0.000 0.000 0.313 125 V C -2.438 173.707 176.094 0.086 0.000 1.099 125 V CA -2.365 59.983 62.300 0.080 0.000 0.971 125 V CB 1.349 33.293 31.823 0.202 0.000 1.028 125 V HN 0.405 nan 8.190 nan 0.000 0.430 126 P HA 0.337 nan 4.420 nan 0.000 0.266 126 P C 0.446 177.799 177.300 0.088 0.000 1.193 126 P CA 0.651 63.803 63.100 0.087 0.000 0.770 126 P CB 0.335 32.105 31.700 0.117 0.000 0.836 134 S N -1.206 114.506 115.700 0.019 0.000 2.406 134 S HA 0.191 4.660 4.470 -0.000 0.000 0.228 134 S C 1.349 175.961 174.600 0.020 0.000 1.020 134 S CA 1.568 59.779 58.200 0.018 0.000 0.965 134 S CB -0.338 62.868 63.200 0.010 0.000 0.798 134 S HN 1.883 nan 8.310 nan 0.000 0.488 135 S N -0.309 115.398 115.700 0.012 0.000 2.638 135 S HA 0.799 5.269 4.470 -0.000 0.000 0.302 135 S C -0.923 173.680 174.600 0.004 0.000 1.096 135 S CA -0.672 57.530 58.200 0.002 0.000 0.953 135 S CB 1.830 65.018 63.200 -0.021 0.000 1.107 135 S HN 0.535 nan 8.310 nan 0.000 0.503 136 V N 0.877 120.780 119.914 -0.018 0.000 2.841 136 V HA 0.702 4.822 4.120 -0.000 0.000 0.310 136 V C -1.079 174.924 176.094 -0.152 0.000 1.090 136 V CA -0.218 62.057 62.300 -0.041 0.000 0.930 136 V CB 2.332 34.184 31.823 0.049 0.000 1.014 136 V HN 1.140 nan 8.190 nan 0.000 0.425 137 T N 7.876 122.331 114.554 -0.164 0.000 2.770 137 T HA 0.714 5.064 4.350 -0.000 0.000 0.283 137 T C -0.490 174.043 174.700 -0.278 0.000 0.988 137 T CA -0.158 61.811 62.100 -0.219 0.000 0.957 137 T CB 0.805 69.586 68.868 -0.144 0.000 0.930 137 T HN 0.562 nan 8.240 nan 0.000 0.443 138 L N 1.513 122.501 121.223 -0.391 0.000 2.257 138 L HA 1.048 5.388 4.340 -0.000 0.000 0.257 138 L C 0.524 177.236 176.870 -0.263 0.000 1.033 138 L CA -1.143 53.472 54.840 -0.374 0.000 0.835 138 L CB 1.915 43.609 42.059 -0.610 0.000 1.398 138 L HN 0.791 nan 8.230 nan 0.000 0.429 139 G N -1.221 107.567 108.800 -0.019 0.000 2.488 139 G HA2 0.533 4.493 3.960 -0.000 0.000 0.301 139 G HA3 0.533 4.493 3.960 -0.000 0.000 0.301 139 G C -2.182 172.948 174.900 0.383 0.000 1.339 139 G CA -0.473 44.788 45.100 0.269 0.000 0.803 139 G HN 0.636 nan 8.290 nan 0.000 0.482 140 c N -0.231 118.581 118.600 0.353 0.000 2.408 140 c HA 0.682 5.252 4.570 -0.000 0.000 0.321 140 c C -0.182 173.985 174.090 0.129 0.000 1.245 140 c CA -0.626 55.789 56.329 0.144 0.000 1.523 140 c CB 0.633 43.118 42.510 -0.041 0.000 2.178 140 c HN 0.762 nan 8.230 nan 0.000 0.488 141 L N 4.552 125.859 121.223 0.141 0.000 2.260 141 L HA 0.620 4.960 4.340 -0.000 0.000 0.289 141 L C -0.480 176.473 176.870 0.138 0.000 1.057 141 L CA 0.377 55.316 54.840 0.165 0.000 0.811 141 L CB 0.695 42.887 42.059 0.222 0.000 1.184 141 L HN 0.546 nan 8.230 nan 0.000 0.429 142 V N 6.654 126.645 119.914 0.128 0.000 2.334 142 V HA 0.562 4.681 4.120 -0.000 0.000 0.281 142 V C -0.034 176.199 176.094 0.231 0.000 1.016 142 V CA -0.606 61.764 62.300 0.116 0.000 0.832 142 V CB 0.873 32.744 31.823 0.081 0.000 0.999 142 V HN 0.887 nan 8.190 nan 0.000 0.439 143 K N 2.435 122.951 120.400 0.194 0.000 2.469 143 K HA 0.809 5.129 4.320 -0.000 0.000 0.268 143 K C 0.470 177.136 176.600 0.109 0.000 1.027 143 K CA -0.410 55.983 56.287 0.177 0.000 0.893 143 K CB 2.020 34.612 32.500 0.153 0.000 1.460 143 K HN 0.934 nan 8.250 nan 0.000 0.449 144 G N 0.352 109.155 108.800 0.005 0.000 2.147 144 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.244 144 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.244 144 G C -0.558 174.367 174.900 0.041 0.000 1.005 144 G CA 0.982 45.978 45.100 -0.173 0.000 0.713 144 G HN 0.773 nan 8.290 nan 0.000 0.515 145 Y N -1.922 118.487 120.300 0.182 0.000 2.457 145 Y HA 0.858 5.407 4.550 -0.000 0.000 0.333 145 Y C -0.508 175.682 175.900 0.483 0.000 1.119 145 Y CA -2.743 55.448 58.100 0.151 0.000 1.143 145 Y CB 1.528 39.827 38.460 -0.268 0.000 1.230 145 Y HN 0.373 nan 8.280 nan 0.000 0.469 146 F N 4.478 124.700 119.950 0.453 0.000 2.654 146 F HA 0.592 5.118 4.527 -0.000 0.000 0.314 146 F C -2.962 173.111 175.800 0.456 0.000 1.116 146 F CA -2.024 56.243 58.000 0.446 0.000 1.017 146 F CB 2.342 41.490 39.000 0.246 0.000 1.285 146 F HN 0.460 nan 8.300 nan 0.000 0.448 147 P HA 0.290 nan 4.420 nan 0.000 0.321 147 P C -1.102 176.135 177.300 -0.105 0.000 1.304 147 P CA -0.311 62.318 63.100 -0.786 0.000 0.759 147 P CB 1.191 32.351 31.700 -0.900 0.000 1.385 148 E N -0.017 119.975 120.200 -0.345 0.000 2.408 148 E HA 0.222 4.572 4.350 -0.000 0.000 0.259 148 E C -1.904 174.626 176.600 -0.118 0.000 1.110 148 E CA -1.023 55.258 56.400 -0.198 0.000 0.929 148 E CB -0.465 29.003 29.700 -0.387 0.000 0.971 148 E HN 0.422 nan 8.360 nan 0.000 0.438 149 P HA 0.305 nan 4.420 nan 0.000 0.310 149 P C -1.224 176.041 177.300 -0.060 0.000 1.292 149 P CA -0.701 62.367 63.100 -0.052 0.000 0.861 149 P CB 1.081 32.742 31.700 -0.064 0.000 1.337 150 V N -3.444 116.370 119.914 -0.165 0.000 2.789 150 V HA 0.872 4.992 4.120 -0.000 0.000 0.311 150 V C -0.617 175.397 176.094 -0.134 0.000 1.073 150 V CA -0.666 61.496 62.300 -0.230 0.000 0.921 150 V CB 1.284 32.778 31.823 -0.548 0.000 1.009 150 V HN 0.734 nan 8.190 nan 0.000 0.426 151 T N 1.187 115.674 114.554 -0.111 0.000 2.797 151 T HA 0.790 5.140 4.350 -0.000 0.000 0.279 151 T C -0.522 174.115 174.700 -0.104 0.000 0.991 151 T CA -0.658 61.396 62.100 -0.077 0.000 0.979 151 T CB 1.326 70.161 68.868 -0.054 0.000 0.943 151 T HN 1.000 nan 8.240 nan 0.000 0.444 152 V N 3.800 123.661 119.914 -0.089 0.000 2.417 152 V HA 0.573 4.693 4.120 -0.000 0.000 0.291 152 V C 0.087 176.099 176.094 -0.137 0.000 1.024 152 V CA -0.821 61.386 62.300 -0.155 0.000 0.861 152 V CB 1.363 33.109 31.823 -0.128 0.000 0.985 152 V HN 0.906 nan 8.190 nan 0.000 0.436 153 K N 2.652 122.903 120.400 -0.248 0.000 2.352 153 K HA 0.633 4.953 4.320 -0.000 0.000 0.240 153 K C -1.753 174.618 176.600 -0.383 0.000 1.017 153 K CA -0.739 55.455 56.287 -0.156 0.000 0.851 153 K CB 2.660 35.114 32.500 -0.076 0.000 1.261 153 K HN 0.560 nan 8.250 nan 0.000 0.451 154 W N 0.803 122.062 121.300 -0.068 0.000 2.739 154 W HA 0.266 4.925 4.660 -0.001 0.000 0.331 154 W C -0.307 176.166 176.519 -0.078 0.000 1.049 154 W CA -0.309 56.985 57.345 -0.086 0.000 1.234 154 W CB 1.190 30.611 29.460 -0.064 0.000 1.404 154 W HN 0.614 nan 8.180 nan 0.000 0.477 155 N N 3.192 121.930 118.700 0.064 0.000 2.714 155 N HA -0.294 4.446 4.740 -0.000 0.000 0.252 155 N C -0.572 175.011 175.510 0.122 0.000 1.014 155 N CA 1.525 54.598 53.050 0.039 0.000 0.735 155 N CB -1.886 36.703 38.487 0.169 0.000 0.924 155 N HN 0.745 nan 8.380 nan 0.000 0.540 156 Y N -3.185 117.134 120.300 0.031 0.000 4.409 156 Y HA -0.259 4.291 4.550 -0.001 0.000 0.228 156 Y C 1.581 177.498 175.900 0.028 0.000 1.108 156 Y CA 1.662 59.770 58.100 0.013 0.000 1.955 156 Y CB -1.554 36.914 38.460 0.014 0.000 1.615 156 Y HN 0.568 nan 8.280 nan 0.000 0.665 157 G N -1.860 107.022 108.800 0.137 0.000 2.176 157 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.232 157 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.232 157 G C 1.066 176.038 174.900 0.121 0.000 0.986 157 G CA 0.572 45.744 45.100 0.119 0.000 0.643 157 G HN 1.313 nan 8.290 nan 0.000 0.522 158 A N -0.282 122.624 122.820 0.143 0.000 1.930 158 A HA 0.447 4.767 4.320 -0.000 0.000 0.217 158 A C 1.420 179.065 177.584 0.101 0.000 1.175 158 A CA 1.257 53.364 52.037 0.117 0.000 0.627 158 A CB -0.066 19.014 19.000 0.133 0.000 0.815 158 A HN 0.871 nan 8.150 nan 0.000 0.443 159 L N 1.633 122.931 121.223 0.126 0.000 2.334 159 L HA 0.131 4.471 4.340 -0.000 0.000 0.286 159 L C 1.202 178.128 176.870 0.093 0.000 1.108 159 L CA -0.041 54.856 54.840 0.096 0.000 0.875 159 L CB 0.948 43.075 42.059 0.114 0.000 1.246 159 L HN 0.551 nan 8.230 nan 0.000 0.439 160 S N -0.584 115.147 115.700 0.052 0.000 2.691 160 S HA 0.055 4.524 4.470 -0.000 0.000 0.241 160 S C 0.783 175.389 174.600 0.010 0.000 1.077 160 S CA 0.058 58.287 58.200 0.048 0.000 0.900 160 S CB 0.132 63.361 63.200 0.048 0.000 0.805 160 S HN 0.548 nan 8.310 nan 0.000 0.529 161 S N 1.212 116.909 115.700 -0.006 0.000 2.531 161 S HA 0.549 5.019 4.470 -0.000 0.000 0.279 161 S C 1.160 175.726 174.600 -0.057 0.000 1.305 161 S CA 0.100 58.286 58.200 -0.023 0.000 1.058 161 S CB 0.309 63.499 63.200 -0.017 0.000 0.899 161 S HN 1.718 nan 8.310 nan 0.000 0.493 162 G N 1.344 110.107 108.800 -0.062 0.000 2.157 162 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.248 162 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.248 162 G C -0.043 174.774 174.900 -0.138 0.000 0.979 162 G CA -0.131 44.911 45.100 -0.096 0.000 0.650 162 G HN 1.102 nan 8.290 nan 0.000 0.529 163 V N 2.302 122.152 119.914 -0.105 0.000 2.488 163 V HA 0.558 4.678 4.120 -0.000 0.000 0.277 163 V C 0.436 176.508 176.094 -0.036 0.000 1.046 163 V CA -0.330 61.907 62.300 -0.104 0.000 0.986 163 V CB 1.240 33.064 31.823 0.001 0.000 0.989 163 V HN 0.302 nan 8.190 nan 0.000 0.475 164 R N 3.279 123.757 120.500 -0.036 0.000 2.409 164 R HA 0.511 4.851 4.340 -0.000 0.000 0.313 164 R C -0.742 175.591 176.300 0.055 0.000 0.953 164 R CA -0.387 55.715 56.100 0.004 0.000 0.849 164 R CB 1.805 32.093 30.300 -0.020 0.000 1.171 164 R HN 0.632 nan 8.270 nan 0.000 0.458 165 T N 2.563 117.160 114.554 0.071 0.000 2.833 165 T HA 0.236 4.586 4.350 -0.000 0.000 0.297 165 T C 0.551 175.295 174.700 0.074 0.000 1.015 165 T CA -0.665 61.491 62.100 0.093 0.000 0.963 165 T CB 1.498 70.430 68.868 0.106 0.000 0.955 165 T HN 0.376 nan 8.240 nan 0.000 0.449 166 V N 2.114 122.074 119.914 0.077 0.000 3.003 166 V HA 0.613 4.732 4.120 -0.000 0.000 0.305 166 V C 0.814 176.957 176.094 0.083 0.000 1.078 166 V CA -0.996 61.346 62.300 0.070 0.000 1.083 166 V CB 0.630 32.493 31.823 0.068 0.000 1.039 166 V HN 0.948 nan 8.190 nan 0.000 0.481 167 S N 2.878 118.625 115.700 0.077 0.000 2.573 167 S HA 0.266 4.736 4.470 -0.000 0.000 0.277 167 S C 0.458 175.128 174.600 0.117 0.000 1.346 167 S CA 0.004 58.257 58.200 0.089 0.000 1.034 167 S CB 0.347 63.594 63.200 0.078 0.000 0.879 167 S HN 1.912 nan 8.310 nan 0.000 0.528 168 S N 0.966 116.754 115.700 0.147 0.000 2.600 168 S HA 0.517 4.987 4.470 -0.000 0.000 0.265 168 S C 0.154 174.879 174.600 0.210 0.000 1.325 168 S CA -0.304 58.020 58.200 0.207 0.000 1.002 168 S CB 0.487 63.844 63.200 0.261 0.000 0.921 168 S HN 1.943 nan 8.310 nan 0.000 0.554 169 V N -0.188 119.848 119.914 0.204 0.000 2.709 169 V HA 0.771 4.891 4.120 -0.000 0.000 0.308 169 V C -0.850 175.261 176.094 0.028 0.000 1.062 169 V CA -1.170 61.204 62.300 0.124 0.000 0.901 169 V CB 1.358 33.221 31.823 0.067 0.000 1.003 169 V HN 0.963 nan 8.190 nan 0.000 0.425 170 L N 3.887 125.047 121.223 -0.104 0.000 2.275 170 L HA 0.767 5.107 4.340 -0.000 0.000 0.288 170 L C -0.303 176.446 176.870 -0.202 0.000 1.046 170 L CA 0.431 55.036 54.840 -0.392 0.000 0.805 170 L CB 1.163 42.917 42.059 -0.508 0.000 1.193 170 L HN 1.056 nan 8.230 nan 0.000 0.426 171 Q N 2.871 122.562 119.800 -0.182 0.000 2.295 171 Q HA 0.384 4.724 4.340 -0.000 0.000 0.268 171 Q C -0.247 175.709 176.000 -0.072 0.000 1.010 171 Q CA -0.275 55.471 55.803 -0.096 0.000 0.856 171 Q CB 1.816 30.531 28.738 -0.038 0.000 1.349 171 Q HN 0.781 nan 8.270 nan 0.000 0.412 172 S N 2.340 117.990 115.700 -0.084 0.000 3.581 172 S HA -0.252 4.217 4.470 -0.000 0.000 0.354 172 S C 0.810 175.299 174.600 -0.186 0.000 1.059 172 S CA 1.348 59.505 58.200 -0.072 0.000 1.060 172 S CB -1.681 61.535 63.200 0.026 0.000 0.908 172 S HN 1.438 nan 8.310 nan 0.000 0.475 173 G N -1.394 107.191 108.800 -0.357 0.000 2.175 173 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.244 173 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.244 173 G C -0.148 174.176 174.900 -0.960 0.000 0.982 173 G CA 0.196 44.865 45.100 -0.718 0.000 0.641 173 G HN 0.689 nan 8.290 nan 0.000 0.527 174 F N -0.533 119.275 119.950 -0.237 0.000 2.563 174 F HA 0.771 5.298 4.527 -0.000 0.000 0.316 174 F C 0.171 175.783 175.800 -0.314 0.000 1.076 174 F CA -1.591 56.308 58.000 -0.169 0.000 0.921 174 F CB 1.203 40.146 39.000 -0.095 0.000 1.209 174 F HN -0.006 nan 8.300 nan 0.000 0.462 175 Y N 0.593 120.816 120.300 -0.129 0.000 2.376 175 Y HA 0.595 5.145 4.550 -0.000 0.000 0.325 175 Y C 0.334 175.907 175.900 -0.546 0.000 1.199 175 Y CA -0.362 57.477 58.100 -0.434 0.000 1.206 175 Y CB 1.920 39.916 38.460 -0.772 0.000 1.229 175 Y HN 0.577 nan 8.280 nan 0.000 0.480 176 S N 2.434 118.098 115.700 -0.060 0.000 2.550 176 S HA 0.853 5.323 4.470 -0.000 0.000 0.270 176 S C -1.682 173.032 174.600 0.190 0.000 1.145 176 S CA -0.836 57.419 58.200 0.091 0.000 0.852 176 S CB 1.698 64.950 63.200 0.086 0.000 1.119 176 S HN 0.756 nan 8.310 nan 0.000 0.465 177 L N -1.316 120.050 121.223 0.238 0.000 2.600 177 L HA 1.013 5.352 4.340 -0.000 0.000 0.257 177 L C -0.866 176.099 176.870 0.159 0.000 1.048 177 L CA -0.649 54.305 54.840 0.190 0.000 0.869 177 L CB 1.340 43.525 42.059 0.209 0.000 1.482 177 L HN 1.047 nan 8.230 nan 0.000 0.408 178 S N -0.619 115.160 115.700 0.132 0.000 2.536 178 S HA 0.843 5.312 4.470 -0.000 0.000 0.287 178 S C -0.772 173.911 174.600 0.137 0.000 1.101 178 S CA -0.356 57.921 58.200 0.129 0.000 0.950 178 S CB 1.516 64.783 63.200 0.111 0.000 1.056 178 S HN 1.079 nan 8.310 nan 0.000 0.481 179 S N 2.061 117.873 115.700 0.187 0.000 2.478 179 S HA 0.772 5.242 4.470 -0.000 0.000 0.312 179 S C -1.172 173.620 174.600 0.320 0.000 1.094 179 S CA -0.651 57.709 58.200 0.266 0.000 1.081 179 S CB -0.046 63.364 63.200 0.350 0.000 1.007 179 S HN 0.643 nan 8.310 nan 0.000 0.475 180 L N 4.045 125.336 121.223 0.114 0.000 2.341 180 L HA 0.857 5.197 4.340 -0.000 0.000 0.267 180 L C -0.400 176.244 176.870 -0.375 0.000 1.009 180 L CA -0.837 53.938 54.840 -0.108 0.000 0.819 180 L CB 1.901 43.908 42.059 -0.086 0.000 1.323 180 L HN 0.462 nan 8.230 nan 0.000 0.425 181 V N -0.250 119.274 119.914 -0.650 0.000 3.049 181 V HA 0.696 4.816 4.120 -0.000 0.000 0.309 181 V C -1.016 174.790 176.094 -0.479 0.000 1.148 181 V CA -0.104 61.797 62.300 -0.666 0.000 0.990 181 V CB 2.799 33.952 31.823 -1.117 0.000 1.039 181 V HN 0.816 nan 8.190 nan 0.000 0.430 182 T N 5.088 119.447 114.554 -0.326 0.000 2.779 182 T HA 0.687 5.037 4.350 -0.000 0.000 0.280 182 T C -0.550 174.033 174.700 -0.195 0.000 0.987 182 T CA -0.299 61.660 62.100 -0.235 0.000 0.966 182 T CB 1.256 70.032 68.868 -0.153 0.000 0.933 182 T HN 1.095 nan 8.240 nan 0.000 0.442 183 V N 1.284 121.095 119.914 -0.172 0.000 3.001 183 V HA 0.784 4.903 4.120 -0.000 0.000 0.314 183 V C -3.081 172.993 176.094 -0.032 0.000 1.099 183 V CA -3.467 58.776 62.300 -0.096 0.000 0.989 183 V CB 1.635 33.404 31.823 -0.089 0.000 1.040 183 V HN 0.469 nan 8.190 nan 0.000 0.434 184 P HA 0.181 nan 4.420 nan 0.000 0.267 184 P C 0.823 178.167 177.300 0.073 0.000 1.205 184 P CA 0.246 63.363 63.100 0.028 0.000 0.765 184 P CB 0.799 32.515 31.700 0.027 0.000 0.828 185 S N 0.565 116.315 115.700 0.083 0.000 2.595 185 S HA -0.103 4.367 4.470 -0.000 0.000 0.235 185 S C 1.470 176.133 174.600 0.105 0.000 0.974 185 S CA 0.820 59.101 58.200 0.135 0.000 0.942 185 S CB -0.983 62.288 63.200 0.119 0.000 0.766 185 S HN 0.514 nan 8.310 nan 0.000 0.536 186 S N 0.251 115.996 115.700 0.075 0.000 2.528 186 S HA 0.039 4.509 4.470 -0.000 0.000 0.219 186 S C 1.495 176.135 174.600 0.068 0.000 0.985 186 S CA 0.549 58.782 58.200 0.055 0.000 0.914 186 S CB -0.585 62.638 63.200 0.038 0.000 0.776 186 S HN 0.439 nan 8.310 nan 0.000 0.526 187 T N 0.163 114.779 114.554 0.103 0.000 3.010 187 T HA 0.174 4.523 4.350 -0.000 0.000 0.252 187 T C -0.352 174.467 174.700 0.198 0.000 1.047 187 T CA 0.332 62.507 62.100 0.125 0.000 1.140 187 T CB -0.065 68.873 68.868 0.116 0.000 0.885 187 T HN 0.632 nan 8.240 nan 0.000 0.464 188 W N 2.679 123.982 121.300 0.006 0.000 2.587 188 W HA 0.456 5.117 4.660 0.002 0.000 0.324 188 W C -2.580 173.945 176.519 0.010 0.000 1.040 188 W CA -2.457 54.895 57.345 0.011 0.000 1.222 188 W CB 1.729 31.192 29.460 0.006 0.000 1.381 188 W HN -0.115 nan 8.180 nan 0.000 0.483 189 P HA -0.014 nan 4.420 nan 0.000 0.262 189 P C 1.397 178.561 177.300 -0.228 0.000 1.304 189 P CA 0.722 63.383 63.100 -0.732 0.000 0.859 189 P CB 0.349 31.541 31.700 -0.847 0.000 1.310 190 S N -1.386 114.256 115.700 -0.096 0.000 2.420 190 S HA -0.166 4.304 4.470 -0.000 0.000 0.237 190 S C 0.902 175.511 174.600 0.015 0.000 1.023 190 S CA 0.876 59.056 58.200 -0.033 0.000 0.991 190 S CB -0.764 62.433 63.200 -0.005 0.000 0.792 190 S HN 0.247 nan 8.310 nan 0.000 0.488 191 Q N 0.516 120.356 119.800 0.068 0.000 2.345 191 Q HA 0.479 4.819 4.340 -0.000 0.000 0.268 191 Q C -1.004 175.096 176.000 0.166 0.000 1.054 191 Q CA -0.509 55.358 55.803 0.106 0.000 0.835 191 Q CB 1.920 30.727 28.738 0.114 0.000 1.339 191 Q HN 0.098 nan 8.270 nan 0.000 0.447 192 T N 1.270 115.914 114.554 0.149 0.000 2.888 192 T HA 0.216 4.565 4.350 -0.000 0.000 0.301 192 T C -0.545 174.289 174.700 0.224 0.000 1.001 192 T CA -0.046 62.161 62.100 0.179 0.000 1.147 192 T CB 0.242 69.193 68.868 0.138 0.000 0.931 192 T HN 0.209 nan 8.240 nan 0.000 0.541 193 V N 5.605 125.688 119.914 0.281 0.000 2.444 193 V HA 0.532 4.651 4.120 -0.000 0.000 0.294 193 V C -0.164 176.063 176.094 0.220 0.000 1.022 193 V CA -0.692 61.761 62.300 0.256 0.000 0.850 193 V CB 1.461 33.412 31.823 0.214 0.000 0.992 193 V HN 0.757 nan 8.190 nan 0.000 0.426 194 I N 4.528 125.186 120.570 0.147 0.000 2.608 194 I HA 0.528 4.698 4.170 -0.000 0.000 0.295 194 I C -0.132 175.835 176.117 -0.251 0.000 1.049 194 I CA -0.548 60.724 61.300 -0.046 0.000 1.063 194 I CB 2.124 40.022 38.000 -0.170 0.000 1.248 194 I HN 0.778 nan 8.210 nan 0.000 0.424 195 c N 2.811 121.066 118.600 -0.576 0.000 2.355 195 c HA 0.631 5.200 4.570 -0.000 0.000 0.332 195 c C -0.417 173.281 174.090 -0.653 0.000 1.255 195 c CA -0.816 54.858 56.329 -1.092 0.000 1.792 195 c CB -0.011 41.501 42.510 -1.664 0.000 2.300 195 c HN 0.764 nan 8.230 nan 0.000 0.515 196 N N 2.011 120.352 118.700 -0.598 0.000 2.437 196 N HA 0.579 5.319 4.740 -0.000 0.000 0.259 196 N C -0.937 174.386 175.510 -0.311 0.000 0.983 196 N CA -0.357 52.461 53.050 -0.387 0.000 0.937 196 N CB 1.716 40.014 38.487 -0.314 0.000 1.122 196 N HN 0.668 nan 8.380 nan 0.000 0.499 197 V N 1.195 120.962 119.914 -0.245 0.000 2.448 197 V HA 0.802 4.922 4.120 -0.000 0.000 0.295 197 V C -0.261 175.750 176.094 -0.140 0.000 1.025 197 V CA -0.861 61.318 62.300 -0.202 0.000 0.859 197 V CB 1.250 32.950 31.823 -0.206 0.000 0.988 197 V HN 0.753 nan 8.190 nan 0.000 0.431 198 A N 3.416 126.164 122.820 -0.119 0.000 2.343 198 A HA 0.703 5.023 4.320 -0.000 0.000 0.316 198 A C -0.667 176.885 177.584 -0.054 0.000 1.104 198 A CA -0.478 51.513 52.037 -0.077 0.000 0.768 198 A CB 0.798 19.756 19.000 -0.069 0.000 1.213 198 A HN 0.974 nan 8.150 nan 0.000 0.456 199 H N 4.754 123.733 119.070 -0.151 0.000 2.854 199 H HA 0.282 4.838 4.556 -0.000 0.000 0.275 199 H C -2.371 172.898 175.328 -0.098 0.000 1.198 199 H CA -1.803 54.145 56.048 -0.166 0.000 1.489 199 H CB 1.752 31.400 29.762 -0.190 0.000 1.519 199 H HN 0.372 nan 8.280 nan 0.000 0.503 200 P HA -0.149 nan 4.420 nan 0.000 0.216 200 P C 1.437 178.549 177.300 -0.314 0.000 1.153 200 P CA 1.869 64.822 63.100 -0.245 0.000 0.858 200 P CB 0.187 31.774 31.700 -0.187 0.000 0.789 201 A N -0.060 122.435 122.820 -0.542 0.000 1.978 201 A HA -0.174 4.145 4.320 -0.000 0.000 0.220 201 A C 2.103 179.558 177.584 -0.214 0.000 1.170 201 A CA 2.313 54.127 52.037 -0.373 0.000 0.636 201 A CB -1.349 17.423 19.000 -0.380 0.000 0.810 201 A HN 0.373 nan 8.150 nan 0.000 0.448 202 S N -2.456 113.111 115.700 -0.222 0.000 2.568 202 S HA 0.247 4.717 4.470 -0.000 0.000 0.232 202 S C 0.303 174.906 174.600 0.004 0.000 0.975 202 S CA 0.157 58.371 58.200 0.024 0.000 0.949 202 S CB 0.183 63.527 63.200 0.240 0.000 0.829 202 S HN 0.316 nan 8.310 nan 0.000 0.479 203 K N 1.358 121.722 120.400 -0.059 0.000 3.077 203 K HA -0.112 4.208 4.320 -0.000 0.000 0.264 203 K C -0.663 175.930 176.600 -0.011 0.000 1.008 203 K CA 0.837 57.101 56.287 -0.039 0.000 0.740 203 K CB -2.960 29.525 32.500 -0.025 0.000 1.273 203 K HN 0.583 nan 8.250 nan 0.000 0.477 204 T N 1.571 116.130 114.554 0.008 0.000 2.743 204 T HA 0.243 4.593 4.350 -0.000 0.000 0.293 204 T C 0.164 174.858 174.700 -0.012 0.000 0.945 204 T CA -0.415 61.695 62.100 0.017 0.000 1.030 204 T CB 1.260 70.161 68.868 0.055 0.000 0.912 204 T HN 0.010 nan 8.240 nan 0.000 0.483 205 E N 3.384 123.572 120.200 -0.020 0.000 2.331 205 E HA 0.327 4.677 4.350 -0.000 0.000 0.243 205 E C -1.163 175.416 176.600 -0.036 0.000 0.925 205 E CA -0.376 56.006 56.400 -0.029 0.000 0.760 205 E CB 1.801 31.492 29.700 -0.015 0.000 1.254 205 E HN 0.501 nan 8.360 nan 0.000 0.419 206 L N 4.778 125.962 121.223 -0.065 0.000 2.362 206 L HA 0.618 4.958 4.340 -0.000 0.000 0.271 206 L C -0.734 176.067 176.870 -0.116 0.000 1.002 206 L CA -0.888 53.904 54.840 -0.080 0.000 0.818 206 L CB 1.548 43.549 42.059 -0.096 0.000 1.298 206 L HN 0.494 nan 8.230 nan 0.000 0.420 207 I N 2.162 122.671 120.570 -0.102 0.000 2.406 207 I HA 0.561 4.730 4.170 -0.000 0.000 0.290 207 I C -1.320 174.722 176.117 -0.126 0.000 0.999 207 I CA -0.594 60.617 61.300 -0.148 0.000 1.124 207 I CB 1.659 39.587 38.000 -0.120 0.000 1.289 207 I HN 0.597 nan 8.210 nan 0.000 0.441 208 K N 6.452 126.751 120.400 -0.167 0.000 2.358 208 K HA 0.455 4.775 4.320 -0.000 0.000 0.260 208 K C -0.918 175.635 176.600 -0.078 0.000 0.956 208 K CA -0.607 55.611 56.287 -0.115 0.000 0.834 208 K CB 1.415 33.830 32.500 -0.142 0.000 1.102 208 K HN 0.741 nan 8.250 nan 0.000 0.431 209 R N 5.120 125.616 120.500 -0.006 0.000 2.297 209 R HA 0.327 4.667 4.340 -0.000 0.000 0.308 209 R C -0.536 175.836 176.300 0.119 0.000 1.029 209 R CA -0.624 55.512 56.100 0.059 0.000 0.929 209 R CB 0.582 30.927 30.300 0.074 0.000 1.046 209 R HN 0.577 nan 8.270 nan 0.000 0.461 210 I N 5.031 125.722 120.570 0.202 0.000 2.297 210 I HA 0.230 4.400 4.170 -0.000 0.000 0.291 210 I C 0.086 176.486 176.117 0.472 0.000 1.033 210 I CA -0.209 61.258 61.300 0.279 0.000 1.253 210 I CB 1.071 39.217 38.000 0.243 0.000 1.396 210 I HN 0.526 nan 8.210 nan 0.000 0.476 211 E N 7.195 127.621 120.200 0.376 0.000 2.221 211 E HA 0.522 4.872 4.350 -0.000 0.000 0.268 211 E C -2.445 174.364 176.600 0.349 0.000 0.933 211 E CA -1.978 54.607 56.400 0.308 0.000 0.809 211 E CB 1.236 31.015 29.700 0.131 0.000 1.190 211 E HN 0.233 nan 8.360 nan 0.000 0.406 212 P HA 0.037 nan 4.420 nan 0.000 0.267 212 P C 0.240 177.595 177.300 0.092 0.000 1.200 212 P CA 0.021 63.159 63.100 0.062 0.000 0.772 212 P CB 0.662 32.191 31.700 -0.285 0.000 0.855 213 R N 0.000 120.574 120.500 0.123 0.000 2.786 213 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 213 R CA 0.000 56.150 56.100 0.083 0.000 0.921 213 R CB 0.000 30.350 30.300 0.083 0.000 0.687 213 R HN 0.000 nan 8.270 nan 0.000 0.535