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 1wcb_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVKLQESGGG LVQPGHSLRL ScATSGFTFT DYYMSWVRQP PGKALEWLGL DATA SEQUENCE IANGYTKEYS ASVKGRFTIS RDNSQSILYL QLRAEDSATY YcVRDKGSYF DATA SEQUENCE AYWGQGTTVT VSSAKTTPPS VYPLAPGSXX QTNSMVTLGc LVKGYFPEPV DATA SEQUENCE TVTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVPSSPRPS ETVTcNVAHP DATA SEQUENCE ASSTKVDKKI VPR 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 0.000 176.579 176.600 -0.035 0.000 1.382 1 E CA 0.000 56.391 56.400 -0.016 0.000 0.976 1 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 2 V N 4.360 124.200 119.914 -0.124 0.000 2.508 2 V HA 0.279 4.398 4.120 -0.001 0.000 0.281 2 V C 0.110 176.153 176.094 -0.086 0.000 1.041 2 V CA 0.406 62.584 62.300 -0.204 0.000 1.016 2 V CB 1.081 32.397 31.823 -0.845 0.000 0.984 2 V HN 0.506 nan 8.190 nan 0.000 0.478 3 K N 4.573 124.991 120.400 0.029 0.000 2.471 3 K HA 0.611 4.930 4.320 -0.001 0.000 0.252 3 K C -1.845 174.791 176.600 0.061 0.000 0.938 3 K CA -0.805 55.502 56.287 0.033 0.000 0.796 3 K CB 1.659 34.166 32.500 0.011 0.000 1.161 3 K HN 0.336 nan 8.250 nan 0.000 0.425 4 L N 3.346 124.595 121.223 0.043 0.000 2.356 4 L HA 0.404 4.744 4.340 -0.001 0.000 0.277 4 L C -0.917 175.960 176.870 0.011 0.000 0.996 4 L CA -0.400 54.453 54.840 0.021 0.000 0.822 4 L CB 1.442 43.509 42.059 0.014 0.000 1.256 4 L HN 0.569 nan 8.230 nan 0.000 0.413 5 Q N 2.256 122.041 119.800 -0.025 0.000 2.303 5 Q HA 0.526 4.865 4.340 -0.001 0.000 0.267 5 Q C -1.278 174.710 176.000 -0.020 0.000 1.011 5 Q CA -0.382 55.413 55.803 -0.013 0.000 0.740 5 Q CB 1.459 30.182 28.738 -0.025 0.000 1.250 5 Q HN 0.535 nan 8.270 nan 0.000 0.458 6 E N 1.178 121.392 120.200 0.023 0.000 2.277 6 E HA 0.738 5.088 4.350 -0.001 0.000 0.274 6 E C -0.727 175.902 176.600 0.048 0.000 1.022 6 E CA -0.350 56.087 56.400 0.062 0.000 0.853 6 E CB 1.549 31.335 29.700 0.144 0.000 1.086 6 E HN 0.680 nan 8.360 nan 0.000 0.397 7 S N -0.032 115.697 115.700 0.048 0.000 2.671 7 S HA 0.817 5.286 4.470 -0.001 0.000 0.277 7 S C 0.681 175.288 174.600 0.010 0.000 1.165 7 S CA -0.421 57.789 58.200 0.017 0.000 0.822 7 S CB 1.667 64.867 63.200 0.000 0.000 1.150 7 S HN 0.858 nan 8.310 nan 0.000 0.479 8 G N -0.250 108.540 108.800 -0.017 0.000 2.313 8 G HA2 0.006 3.966 3.960 -0.001 0.000 0.215 8 G HA3 0.006 3.966 3.960 -0.001 0.000 0.215 8 G C 0.706 175.560 174.900 -0.076 0.000 1.023 8 G CA 0.127 45.202 45.100 -0.043 0.000 0.626 8 G HN 1.642 nan 8.290 nan 0.000 0.503 9 G N 0.394 109.149 108.800 -0.076 0.000 2.647 9 G HA2 0.620 4.580 3.960 -0.001 0.000 0.234 9 G HA3 0.620 4.580 3.960 -0.001 0.000 0.234 9 G C 0.721 175.574 174.900 -0.079 0.000 1.252 9 G CA 1.533 46.578 45.100 -0.091 0.000 0.846 9 G HN 1.914 nan 8.290 nan 0.000 0.589 10 G N -0.444 108.306 108.800 -0.083 0.000 2.345 10 G HA2 0.452 4.412 3.960 -0.001 0.000 0.285 10 G HA3 0.452 4.412 3.960 -0.001 0.000 0.285 10 G C -1.315 173.541 174.900 -0.074 0.000 1.297 10 G CA -0.405 44.646 45.100 -0.081 0.000 0.875 10 G HN 1.234 nan 8.290 nan 0.000 0.506 11 L N 0.367 121.549 121.223 -0.069 0.000 2.397 11 L HA 0.798 5.137 4.340 -0.001 0.000 0.271 11 L C 0.137 176.994 176.870 -0.022 0.000 1.148 11 L CA -0.400 54.415 54.840 -0.041 0.000 0.825 11 L CB 1.403 43.450 42.059 -0.021 0.000 1.117 11 L HN 1.279 nan 8.230 nan 0.000 0.456 12 V N 5.282 125.190 119.914 -0.010 0.000 2.851 12 V HA 0.429 4.549 4.120 -0.001 0.000 0.307 12 V C -0.731 175.324 176.094 -0.064 0.000 1.129 12 V CA -0.557 61.724 62.300 -0.031 0.000 0.932 12 V CB 2.129 33.934 31.823 -0.029 0.000 1.024 12 V HN 0.921 nan 8.190 nan 0.000 0.426 13 Q N 5.993 125.672 119.800 -0.203 0.000 2.293 13 Q HA 0.370 4.710 4.340 -0.001 0.000 0.251 13 Q C -2.432 173.411 176.000 -0.260 0.000 0.930 13 Q CA -1.707 53.899 55.803 -0.329 0.000 0.893 13 Q CB 1.195 29.506 28.738 -0.711 0.000 1.215 13 Q HN 0.559 nan 8.270 nan 0.000 0.425 14 P HA -0.091 nan 4.420 nan 0.000 0.257 14 P C 0.404 177.721 177.300 0.028 0.000 1.189 14 P CA 1.176 64.263 63.100 -0.022 0.000 0.780 14 P CB 0.138 31.835 31.700 -0.005 0.000 0.772 15 G N 1.786 110.639 108.800 0.089 0.000 2.278 15 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.210 15 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.210 15 G C 0.230 175.279 174.900 0.248 0.000 1.000 15 G CA -0.405 44.791 45.100 0.160 0.000 0.635 15 G HN 0.591 nan 8.290 nan 0.000 0.495 16 H N 0.704 119.780 119.070 0.009 0.000 2.509 16 H HA 0.616 5.171 4.556 -0.001 0.000 0.360 16 H C 0.330 175.649 175.328 -0.015 0.000 1.398 16 H CA 0.095 56.141 56.048 -0.004 0.000 1.429 16 H CB 1.034 30.792 29.762 -0.007 0.000 1.611 16 H HN 0.282 nan 8.280 nan 0.000 0.606 17 S N 0.041 115.796 115.700 0.092 0.000 2.758 17 S HA 0.517 4.986 4.470 -0.001 0.000 0.292 17 S C -1.016 173.565 174.600 -0.032 0.000 1.131 17 S CA -0.658 57.545 58.200 0.005 0.000 0.997 17 S CB 1.407 64.588 63.200 -0.032 0.000 1.111 17 S HN 0.352 nan 8.310 nan 0.000 0.552 18 L N 1.262 122.424 121.223 -0.103 0.000 2.787 18 L HA 0.414 4.753 4.340 -0.001 0.000 0.260 18 L C -1.172 175.573 176.870 -0.209 0.000 0.921 18 L CA -0.127 54.626 54.840 -0.145 0.000 0.984 18 L CB 1.506 43.461 42.059 -0.174 0.000 1.519 18 L HN 0.685 nan 8.230 nan 0.000 0.452 19 R N 4.553 124.957 120.500 -0.159 0.000 2.460 19 R HA 0.843 5.182 4.340 -0.001 0.000 0.303 19 R C -1.548 174.680 176.300 -0.120 0.000 0.968 19 R CA -0.648 55.364 56.100 -0.147 0.000 0.889 19 R CB 1.118 31.369 30.300 -0.081 0.000 1.123 19 R HN 0.763 nan 8.270 nan 0.000 0.455 20 L N 1.948 123.082 121.223 -0.148 0.000 2.333 20 L HA 0.508 4.848 4.340 -0.001 0.000 0.269 20 L C -0.282 176.669 176.870 0.136 0.000 1.010 20 L CA -0.782 54.009 54.840 -0.082 0.000 0.818 20 L CB 2.323 44.212 42.059 -0.284 0.000 1.306 20 L HN 0.656 nan 8.230 nan 0.000 0.430 21 S N 0.031 115.819 115.700 0.147 0.000 2.648 21 S HA 0.556 5.025 4.470 -0.001 0.000 0.305 21 S C -1.166 173.477 174.600 0.071 0.000 1.094 21 S CA -0.576 57.649 58.200 0.042 0.000 0.983 21 S CB 2.109 65.286 63.200 -0.038 0.000 1.101 21 S HN 0.694 nan 8.310 nan 0.000 0.514 22 c N 2.627 121.152 118.600 -0.125 0.000 2.781 22 c HA 0.734 5.303 4.570 -0.001 0.000 0.348 22 c C 0.069 174.011 174.090 -0.246 0.000 1.051 22 c CA -0.526 55.705 56.329 -0.163 0.000 1.347 22 c CB -1.234 41.095 42.510 -0.301 0.000 1.846 22 c HN 0.995 nan 8.230 nan 0.000 0.473 23 A N 4.574 127.278 122.820 -0.193 0.000 2.388 23 A HA 0.765 5.084 4.320 -0.001 0.000 0.257 23 A C 0.502 177.969 177.584 -0.195 0.000 1.095 23 A CA 0.513 52.417 52.037 -0.221 0.000 0.791 23 A CB 0.452 19.360 19.000 -0.154 0.000 1.029 23 A HN 1.464 nan 8.150 nan 0.000 0.489 24 T N -0.806 113.584 114.554 -0.273 0.000 2.906 24 T HA 0.834 5.184 4.350 -0.001 0.000 0.295 24 T C -0.410 174.104 174.700 -0.309 0.000 1.075 24 T CA 0.115 62.087 62.100 -0.214 0.000 1.005 24 T CB 1.538 70.296 68.868 -0.183 0.000 1.136 24 T HN 2.114 nan 8.240 nan 0.000 0.498 25 S N -0.382 115.169 115.700 -0.249 0.000 2.615 25 S HA 0.675 5.145 4.470 -0.001 0.000 0.268 25 S C 0.647 175.186 174.600 -0.101 0.000 1.146 25 S CA 0.029 58.076 58.200 -0.255 0.000 0.818 25 S CB 0.784 63.898 63.200 -0.142 0.000 1.111 25 S HN 2.578 nan 8.310 nan 0.000 0.465 26 G N 0.094 108.850 108.800 -0.074 0.000 2.157 26 G HA2 0.014 3.973 3.960 -0.001 0.000 0.248 26 G HA3 0.014 3.973 3.960 -0.001 0.000 0.248 26 G C -0.155 174.854 174.900 0.181 0.000 0.979 26 G CA 0.755 45.885 45.100 0.050 0.000 0.650 26 G HN 2.110 nan 8.290 nan 0.000 0.529 27 F N -2.696 117.230 119.950 -0.040 0.000 2.773 27 F HA 0.688 5.215 4.527 -0.001 0.000 0.314 27 F C -0.308 175.558 175.800 0.109 0.000 1.160 27 F CA -0.931 57.078 58.000 0.015 0.000 0.920 27 F CB 0.461 39.418 39.000 -0.071 0.000 1.323 27 F HN 0.015 nan 8.300 nan 0.000 0.457 28 T N 3.383 118.131 114.554 0.323 0.000 2.855 28 T HA 0.113 4.463 4.350 -0.001 0.000 0.290 28 T C 0.706 175.631 174.700 0.375 0.000 0.941 28 T CA -0.039 62.201 62.100 0.233 0.000 1.030 28 T CB -0.279 68.735 68.868 0.243 0.000 0.935 28 T HN 0.586 nan 8.240 nan 0.000 0.564 29 F N 4.057 123.958 119.950 -0.082 0.000 2.087 29 F HA -0.257 4.270 4.527 -0.001 0.000 0.299 29 F C 2.584 178.549 175.800 0.274 0.000 1.100 29 F CA 2.362 60.386 58.000 0.041 0.000 1.226 29 F CB -0.857 38.052 39.000 -0.152 0.000 0.983 29 F HN 0.598 nan 8.300 nan 0.000 0.479 30 T N -2.893 111.749 114.554 0.148 0.000 2.977 30 T HA -0.170 4.179 4.350 -0.001 0.000 0.271 30 T C 1.552 176.294 174.700 0.070 0.000 1.105 30 T CA 1.387 63.548 62.100 0.102 0.000 1.116 30 T CB -0.551 68.430 68.868 0.189 0.000 0.878 30 T HN 0.277 nan 8.240 nan 0.000 0.509 31 D N 0.088 120.563 120.400 0.125 0.000 2.317 31 D HA 0.111 4.751 4.640 -0.001 0.000 0.211 31 D C -0.324 175.862 176.300 -0.190 0.000 0.966 31 D CA 0.613 54.589 54.000 -0.039 0.000 0.876 31 D CB 0.086 40.850 40.800 -0.059 0.000 0.927 31 D HN 0.499 nan 8.370 nan 0.000 0.519 32 Y N -0.740 119.631 120.300 0.118 0.000 2.468 32 Y HA 0.279 4.829 4.550 -0.001 0.000 0.342 32 Y C 0.099 176.094 175.900 0.158 0.000 1.021 32 Y CA -1.229 56.953 58.100 0.137 0.000 1.079 32 Y CB 0.802 39.323 38.460 0.103 0.000 1.226 32 Y HN -0.221 nan 8.280 nan 0.000 0.460 33 Y N 1.996 122.369 120.300 0.122 0.000 2.314 33 Y HA 0.325 4.875 4.550 -0.001 0.000 0.334 33 Y C 0.096 176.024 175.900 0.047 0.000 1.266 33 Y CA -1.024 57.116 58.100 0.067 0.000 1.391 33 Y CB 0.541 39.055 38.460 0.090 0.000 1.306 33 Y HN 0.309 nan 8.280 nan 0.000 0.558 34 M N 1.625 121.323 119.600 0.163 0.000 2.263 34 M HA 0.314 4.794 4.480 -0.001 0.000 0.295 34 M C -0.586 175.711 176.300 -0.006 0.000 1.028 34 M CA -0.591 54.719 55.300 0.017 0.000 0.921 34 M CB 1.917 34.517 32.600 0.000 0.000 1.601 34 M HN 0.512 nan 8.290 nan 0.000 0.440 35 S N 1.480 117.108 115.700 -0.119 0.000 2.681 35 S HA 0.715 5.185 4.470 -0.001 0.000 0.299 35 S C -1.483 172.999 174.600 -0.195 0.000 1.113 35 S CA -0.477 57.713 58.200 -0.015 0.000 1.013 35 S CB 1.381 64.690 63.200 0.182 0.000 1.076 35 S HN 0.629 nan 8.310 nan 0.000 0.534 36 W N 0.645 121.871 121.300 -0.124 0.000 2.785 36 W HA 0.676 5.336 4.660 -0.001 0.000 0.333 36 W C -1.213 175.267 176.519 -0.065 0.000 1.062 36 W CA -0.455 56.846 57.345 -0.073 0.000 1.233 36 W CB 1.541 30.990 29.460 -0.019 0.000 1.413 36 W HN 0.320 nan 8.180 nan 0.000 0.489 37 V N 3.696 123.823 119.914 0.354 0.000 2.971 37 V HA 0.624 4.743 4.120 -0.001 0.000 0.309 37 V C -0.457 175.847 176.094 0.351 0.000 1.130 37 V CA -1.242 61.266 62.300 0.347 0.000 0.964 37 V CB 2.184 34.253 31.823 0.411 0.000 1.029 37 V HN 0.609 nan 8.190 nan 0.000 0.427 38 R N 2.623 123.232 120.500 0.183 0.000 2.867 38 R HA 0.858 5.198 4.340 -0.001 0.000 0.268 38 R C -1.192 175.152 176.300 0.073 0.000 1.014 38 R CA -0.923 55.123 56.100 -0.091 0.000 0.946 38 R CB 2.347 32.236 30.300 -0.685 0.000 1.208 38 R HN 0.636 nan 8.270 nan 0.000 0.477 39 Q N 1.913 121.719 119.800 0.011 0.000 2.406 39 Q HA 0.327 4.667 4.340 -0.001 0.000 0.244 39 Q C -2.624 173.406 176.000 0.049 0.000 0.884 39 Q CA -2.013 53.849 55.803 0.099 0.000 0.813 39 Q CB 2.563 31.440 28.738 0.232 0.000 1.368 39 Q HN 0.522 nan 8.270 nan 0.000 0.439 40 P HA 0.127 nan 4.420 nan 0.000 0.271 40 P C -2.525 174.820 177.300 0.075 0.000 1.218 40 P CA -0.953 62.184 63.100 0.062 0.000 0.780 40 P CB 0.092 31.835 31.700 0.071 0.000 0.901 41 P HA -0.156 nan 4.420 nan 0.000 0.259 41 P C 1.022 178.369 177.300 0.079 0.000 1.163 41 P CA 1.415 64.564 63.100 0.081 0.000 0.760 41 P CB -0.374 31.381 31.700 0.091 0.000 0.762 42 G N 0.698 109.542 108.800 0.073 0.000 2.175 42 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.265 42 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.265 42 G C 0.362 175.298 174.900 0.061 0.000 0.979 42 G CA 0.911 46.050 45.100 0.065 0.000 0.663 42 G HN 0.950 nan 8.290 nan 0.000 0.533 43 K N -0.786 119.655 120.400 0.068 0.000 2.354 43 K HA 1.023 5.342 4.320 -0.001 0.000 0.238 43 K C 0.447 177.089 176.600 0.071 0.000 1.068 43 K CA 0.484 56.810 56.287 0.066 0.000 0.925 43 K CB 0.590 33.131 32.500 0.068 0.000 1.286 43 K HN 1.818 nan 8.250 nan 0.000 0.500 44 A N 0.189 123.052 122.820 0.072 0.000 2.302 44 A HA 0.647 4.966 4.320 -0.001 0.000 0.285 44 A C 0.148 177.799 177.584 0.111 0.000 1.105 44 A CA -0.530 51.554 52.037 0.079 0.000 0.816 44 A CB -0.207 18.834 19.000 0.069 0.000 1.067 44 A HN 0.679 nan 8.150 nan 0.000 0.489 45 L N 1.136 122.439 121.223 0.133 0.000 2.485 45 L HA 0.192 4.532 4.340 -0.001 0.000 0.275 45 L C 0.774 177.774 176.870 0.218 0.000 1.207 45 L CA 0.497 55.462 54.840 0.207 0.000 0.855 45 L CB 0.255 42.459 42.059 0.242 0.000 1.114 45 L HN 0.824 nan 8.230 nan 0.000 0.485 46 E N 2.189 122.540 120.200 0.251 0.000 2.272 46 E HA 0.162 4.511 4.350 -0.001 0.000 0.269 46 E C -1.776 175.033 176.600 0.349 0.000 0.877 46 E CA -0.828 55.724 56.400 0.253 0.000 0.755 46 E CB 1.452 31.255 29.700 0.171 0.000 1.192 46 E HN 0.483 nan 8.360 nan 0.000 0.422 47 W N 6.819 128.230 121.300 0.185 0.000 2.335 47 W HA 0.262 4.922 4.660 -0.001 0.000 0.306 47 W C -0.216 176.436 176.519 0.222 0.000 1.216 47 W CA -0.316 57.160 57.345 0.220 0.000 1.237 47 W CB 0.590 30.159 29.460 0.182 0.000 1.243 47 W HN 0.646 nan 8.180 nan 0.000 0.493 48 L N 5.608 126.672 121.223 -0.265 0.000 2.298 48 L HA 0.445 4.785 4.340 -0.001 0.000 0.209 48 L C 1.308 177.808 176.870 -0.616 0.000 1.084 48 L CA 0.750 55.458 54.840 -0.220 0.000 0.816 48 L CB -0.707 41.402 42.059 0.083 0.000 0.967 48 L HN 0.674 nan 8.230 nan 0.000 0.460 49 G N 0.150 108.115 108.800 -1.391 0.000 2.345 49 G HA2 0.348 4.307 3.960 -0.001 0.000 0.285 49 G HA3 0.348 4.307 3.960 -0.001 0.000 0.285 49 G C -1.978 172.603 174.900 -0.531 0.000 1.297 49 G CA -0.184 44.140 45.100 -1.293 0.000 0.875 49 G HN 0.073 nan 8.290 nan 0.000 0.506 50 L N -2.068 119.071 121.223 -0.140 0.000 2.838 50 L HA 0.938 5.277 4.340 -0.001 0.000 0.266 50 L C -1.576 175.305 176.870 0.018 0.000 1.040 50 L CA -1.159 53.748 54.840 0.112 0.000 0.906 50 L CB 1.754 44.056 42.059 0.405 0.000 1.501 50 L HN 1.038 nan 8.230 nan 0.000 0.407 51 I N 0.161 120.763 120.570 0.053 0.000 3.445 51 I HA 0.685 4.854 4.170 -0.001 0.000 0.303 51 I C 1.511 177.553 176.117 -0.125 0.000 1.129 51 I CA 0.158 61.446 61.300 -0.021 0.000 0.989 51 I CB 2.197 40.224 38.000 0.045 0.000 1.314 51 I HN 1.091 nan 8.210 nan 0.000 0.488 52 A N 2.242 124.867 122.820 -0.326 0.000 3.406 52 A HA -0.334 3.985 4.320 -0.001 0.000 0.231 52 A C 1.043 178.509 177.584 -0.196 0.000 0.548 52 A CA 2.618 54.528 52.037 -0.211 0.000 1.099 52 A CB -1.932 16.976 19.000 -0.154 0.000 1.348 52 A HN 0.820 nan 8.150 nan 0.000 0.648 53 N N -0.153 118.404 118.700 -0.238 0.000 2.376 53 N HA 0.335 5.075 4.740 -0.001 0.000 0.249 53 N C 1.041 176.416 175.510 -0.224 0.000 1.140 53 N CA 0.911 53.842 53.050 -0.199 0.000 0.870 53 N CB 0.092 38.448 38.487 -0.218 0.000 1.124 53 N HN 1.324 nan 8.380 nan 0.000 0.505 54 G N 1.472 110.104 108.800 -0.280 0.000 2.361 54 G HA2 -0.357 3.603 3.960 -0.001 0.000 0.294 54 G HA3 -0.357 3.603 3.960 -0.001 0.000 0.294 54 G C -0.154 174.673 174.900 -0.122 0.000 1.004 54 G CA 0.370 45.332 45.100 -0.230 0.000 0.870 54 G HN 0.497 nan 8.290 nan 0.000 0.510 55 Y N -1.723 118.510 120.300 -0.111 0.000 3.168 55 Y HA -0.269 4.281 4.550 -0.001 0.000 0.207 55 Y C 1.684 177.524 175.900 -0.101 0.000 1.280 55 Y CA 1.121 59.151 58.100 -0.117 0.000 1.235 55 Y CB -2.776 35.652 38.460 -0.054 0.000 1.370 55 Y HN 0.925 nan 8.280 nan 0.000 0.537 56 T N -1.433 113.101 114.554 -0.034 0.000 2.788 56 T HA 0.716 5.066 4.350 -0.001 0.000 0.287 56 T C 0.121 174.786 174.700 -0.059 0.000 1.007 56 T CA -0.897 61.186 62.100 -0.028 0.000 1.005 56 T CB 2.312 71.152 68.868 -0.046 0.000 1.012 56 T HN 0.323 nan 8.240 nan 0.000 0.530 57 K N 0.253 120.624 120.400 -0.050 0.000 2.477 57 K HA 0.706 5.026 4.320 -0.001 0.000 0.255 57 K C -1.225 175.275 176.600 -0.166 0.000 0.952 57 K CA -0.946 55.249 56.287 -0.154 0.000 0.826 57 K CB 2.217 34.586 32.500 -0.218 0.000 1.331 57 K HN 0.528 nan 8.250 nan 0.000 0.437 58 E N 0.880 120.943 120.200 -0.228 0.000 2.272 58 E HA 0.422 4.772 4.350 -0.001 0.000 0.269 58 E C -1.823 174.659 176.600 -0.198 0.000 0.877 58 E CA -0.521 55.862 56.400 -0.028 0.000 0.755 58 E CB 1.203 31.043 29.700 0.235 0.000 1.192 58 E HN 0.399 nan 8.360 nan 0.000 0.422 59 Y N 0.182 120.587 120.300 0.176 0.000 2.598 59 Y HA 0.508 5.058 4.550 -0.001 0.000 0.340 59 Y C 0.150 176.145 175.900 0.158 0.000 1.038 59 Y CA -0.953 57.186 58.100 0.066 0.000 1.100 59 Y CB 2.201 40.687 38.460 0.044 0.000 1.281 59 Y HN 0.385 nan 8.280 nan 0.000 0.488 60 S N 0.664 116.519 115.700 0.260 0.000 2.513 60 S HA 0.505 4.974 4.470 -0.001 0.000 0.276 60 S C 0.998 175.689 174.600 0.151 0.000 1.254 60 S CA 0.019 58.380 58.200 0.268 0.000 1.053 60 S CB 0.864 64.191 63.200 0.212 0.000 0.958 60 S HN 0.884 nan 8.310 nan 0.000 0.491 61 A N 4.225 127.127 122.820 0.136 0.000 1.884 61 A HA -0.122 4.197 4.320 -0.001 0.000 0.219 61 A C 2.355 179.935 177.584 -0.007 0.000 1.197 61 A CA 2.456 54.531 52.037 0.063 0.000 0.637 61 A CB -1.619 17.420 19.000 0.065 0.000 0.827 61 A HN 1.516 nan 8.150 nan 0.000 0.450 62 S N -0.667 115.029 115.700 -0.007 0.000 2.571 62 S HA -0.001 4.469 4.470 -0.001 0.000 0.245 62 S C 1.189 175.679 174.600 -0.184 0.000 0.976 62 S CA 1.449 59.612 58.200 -0.062 0.000 0.954 62 S CB -0.652 62.534 63.200 -0.024 0.000 0.756 62 S HN 1.341 nan 8.310 nan 0.000 0.535 63 V N -3.658 116.114 119.914 -0.236 0.000 3.426 63 V HA 0.440 4.559 4.120 -0.001 0.000 0.279 63 V C 0.420 176.259 176.094 -0.425 0.000 1.544 63 V CA -0.438 61.537 62.300 -0.542 0.000 1.017 63 V CB -0.619 30.767 31.823 -0.728 0.000 0.821 63 V HN 0.294 nan 8.190 nan 0.000 0.432 64 K N 1.573 121.836 120.400 -0.228 0.000 2.484 64 K HA 0.402 4.722 4.320 -0.001 0.000 0.280 64 K C 1.243 177.714 176.600 -0.215 0.000 1.013 64 K CA 1.382 57.523 56.287 -0.243 0.000 1.029 64 K CB 0.266 32.712 32.500 -0.091 0.000 0.902 64 K HN 0.871 nan 8.250 nan 0.000 0.481 65 G N 3.973 112.630 108.800 -0.237 0.000 2.254 65 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.225 65 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.225 65 G C 0.938 175.771 174.900 -0.112 0.000 1.003 65 G CA 0.204 45.217 45.100 -0.145 0.000 0.622 65 G HN 0.686 nan 8.290 nan 0.000 0.507 66 R N -1.194 119.225 120.500 -0.136 0.000 2.342 66 R HA 0.372 4.711 4.340 -0.001 0.000 0.204 66 R C -0.169 176.318 176.300 0.312 0.000 0.882 66 R CA 0.203 56.310 56.100 0.011 0.000 1.041 66 R CB 0.485 30.733 30.300 -0.086 0.000 1.188 66 R HN 0.237 nan 8.270 nan 0.000 0.598 67 F N 0.940 120.770 119.950 -0.199 0.000 2.458 67 F HA 0.395 4.922 4.527 -0.001 0.000 0.336 67 F C 0.007 175.638 175.800 -0.282 0.000 1.114 67 F CA -1.188 56.694 58.000 -0.196 0.000 0.987 67 F CB 1.971 40.892 39.000 -0.132 0.000 1.130 67 F HN -0.312 nan 8.300 nan 0.000 0.458 68 T N 5.046 119.622 114.554 0.037 0.000 2.815 68 T HA 0.606 4.956 4.350 -0.001 0.000 0.289 68 T C 0.032 174.853 174.700 0.202 0.000 1.000 68 T CA -0.382 61.773 62.100 0.091 0.000 0.958 68 T CB 0.954 69.843 68.868 0.034 0.000 0.944 68 T HN 0.245 nan 8.240 nan 0.000 0.442 69 I N 3.134 123.951 120.570 0.413 0.000 2.440 69 I HA 0.622 4.791 4.170 -0.001 0.000 0.294 69 I C 0.623 176.890 176.117 0.251 0.000 0.995 69 I CA -0.398 61.079 61.300 0.294 0.000 1.306 69 I CB 1.399 39.571 38.000 0.287 0.000 1.407 69 I HN 0.720 nan 8.210 nan 0.000 0.501 70 S N 5.019 120.881 115.700 0.271 0.000 2.625 70 S HA 0.845 5.315 4.470 -0.001 0.000 0.271 70 S C -0.965 173.823 174.600 0.314 0.000 1.161 70 S CA -1.157 57.178 58.200 0.224 0.000 0.820 70 S CB 2.448 65.740 63.200 0.154 0.000 1.137 70 S HN 0.797 nan 8.310 nan 0.000 0.470 71 R N -0.185 120.457 120.500 0.236 0.000 2.668 71 R HA 0.677 5.017 4.340 -0.001 0.000 0.272 71 R C -2.202 174.233 176.300 0.225 0.000 1.019 71 R CA -0.706 55.576 56.100 0.304 0.000 0.894 71 R CB 1.249 31.737 30.300 0.312 0.000 1.228 71 R HN 0.537 nan 8.270 nan 0.000 0.460 72 D N 1.527 122.080 120.400 0.254 0.000 2.412 72 D HA 0.195 4.834 4.640 -0.001 0.000 0.224 72 D C -0.313 176.050 176.300 0.105 0.000 1.093 72 D CA -0.462 53.627 54.000 0.149 0.000 0.850 72 D CB 0.919 41.831 40.800 0.187 0.000 1.046 72 D HN 0.586 nan 8.370 nan 0.000 0.507 73 N N 1.724 120.500 118.700 0.127 0.000 2.457 73 N HA -0.072 4.667 4.740 -0.001 0.000 0.180 73 N C 1.104 176.699 175.510 0.143 0.000 1.050 73 N CA 0.314 53.506 53.050 0.236 0.000 0.906 73 N CB 0.451 39.004 38.487 0.110 0.000 0.968 73 N HN 0.271 nan 8.380 nan 0.000 0.445 74 S N 0.875 116.609 115.700 0.056 0.000 2.406 74 S HA 0.036 4.505 4.470 -0.001 0.000 0.224 74 S C 1.571 176.154 174.600 -0.030 0.000 1.030 74 S CA 0.615 58.830 58.200 0.025 0.000 0.958 74 S CB 0.166 63.377 63.200 0.018 0.000 0.811 74 S HN 0.364 nan 8.310 nan 0.000 0.489 75 Q N 0.675 120.433 119.800 -0.071 0.000 2.280 75 Q HA 0.288 4.627 4.340 -0.001 0.000 0.201 75 Q C -0.314 175.501 176.000 -0.308 0.000 0.890 75 Q CA -0.152 55.568 55.803 -0.140 0.000 0.947 75 Q CB 0.385 29.067 28.738 -0.094 0.000 1.081 75 Q HN 0.287 nan 8.270 nan 0.000 0.502 76 S N 1.138 116.566 115.700 -0.453 0.000 3.631 76 S HA -0.140 4.330 4.470 -0.001 0.000 0.366 76 S C -0.228 173.627 174.600 -1.242 0.000 0.993 76 S CA 0.476 58.004 58.200 -1.121 0.000 1.167 76 S CB -0.953 61.825 63.200 -0.704 0.000 0.909 76 S HN 0.336 nan 8.310 nan 0.000 0.478 77 I N 1.148 121.153 120.570 -0.942 0.000 2.406 77 I HA 0.495 4.665 4.170 -0.001 0.000 0.290 77 I C 0.094 175.863 176.117 -0.579 0.000 0.999 77 I CA -0.891 59.992 61.300 -0.695 0.000 1.124 77 I CB 1.415 39.090 38.000 -0.541 0.000 1.289 77 I HN 0.267 nan 8.210 nan 0.000 0.441 78 L N 7.588 128.553 121.223 -0.430 0.000 2.357 78 L HA 0.512 4.852 4.340 -0.001 0.000 0.273 78 L C -1.381 175.390 176.870 -0.166 0.000 1.080 78 L CA 0.106 54.897 54.840 -0.081 0.000 0.803 78 L CB 0.906 42.939 42.059 -0.043 0.000 1.174 78 L HN 0.320 nan 8.230 nan 0.000 0.443 79 Y N 4.344 124.870 120.300 0.376 0.000 2.512 79 Y HA 0.665 5.215 4.550 -0.001 0.000 0.348 79 Y C -0.970 175.077 175.900 0.246 0.000 0.990 79 Y CA -0.828 57.453 58.100 0.302 0.000 1.033 79 Y CB 2.003 40.532 38.460 0.116 0.000 1.259 79 Y HN 0.495 nan 8.280 nan 0.000 0.461 80 L N 3.342 124.580 121.223 0.025 0.000 2.457 80 L HA 0.517 4.856 4.340 -0.001 0.000 0.266 80 L C -1.116 175.525 176.870 -0.381 0.000 0.979 80 L CA -0.619 53.935 54.840 -0.476 0.000 0.857 80 L CB 1.459 42.629 42.059 -1.482 0.000 1.213 80 L HN 0.678 nan 8.230 nan 0.000 0.418 81 Q N 4.947 124.599 119.800 -0.247 0.000 2.243 81 Q HA 0.859 5.198 4.340 -0.001 0.000 0.252 81 Q C -1.874 173.933 176.000 -0.321 0.000 0.909 81 Q CA -0.042 55.627 55.803 -0.223 0.000 0.922 81 Q CB 1.267 29.941 28.738 -0.107 0.000 1.215 81 Q HN 0.736 nan 8.270 nan 0.000 0.427 82 L N 2.098 123.388 121.223 0.111 0.000 2.902 82 L HA 0.673 5.012 4.340 -0.001 0.000 0.261 82 L C -0.843 176.081 176.870 0.089 0.000 0.928 82 L CA -0.555 54.356 54.840 0.118 0.000 1.024 82 L CB 1.472 43.580 42.059 0.082 0.000 1.629 82 L HN 0.762 nan 8.230 nan 0.000 0.478 83 R N 1.146 121.703 120.500 0.095 0.000 2.873 83 R HA 0.879 5.218 4.340 -0.001 0.000 0.264 83 R C 0.914 177.264 176.300 0.084 0.000 1.026 83 R CA 0.174 56.318 56.100 0.072 0.000 1.002 83 R CB 1.120 31.455 30.300 0.057 0.000 1.174 83 R HN 0.869 nan 8.270 nan 0.000 0.488 84 A N 0.360 123.223 122.820 0.071 0.000 2.009 84 A HA -0.310 4.010 4.320 -0.001 0.000 0.222 84 A C 1.973 179.613 177.584 0.094 0.000 1.175 84 A CA 2.583 54.668 52.037 0.081 0.000 0.651 84 A CB -0.611 18.428 19.000 0.066 0.000 0.815 84 A HN 1.031 nan 8.150 nan 0.000 0.459 85 E N -0.142 120.110 120.200 0.087 0.000 2.153 85 E HA -0.216 4.133 4.350 -0.001 0.000 0.194 85 E C 0.953 177.627 176.600 0.124 0.000 0.988 85 E CA 1.370 57.825 56.400 0.090 0.000 0.811 85 E CB -0.418 29.324 29.700 0.071 0.000 0.746 85 E HN 0.551 nan 8.360 nan 0.000 0.466 86 D N 0.970 121.465 120.400 0.160 0.000 2.350 86 D HA -0.021 4.619 4.640 -0.001 0.000 0.216 86 D C 0.107 176.572 176.300 0.275 0.000 0.968 86 D CA 0.516 54.666 54.000 0.251 0.000 0.894 86 D CB -0.077 40.901 40.800 0.296 0.000 0.909 86 D HN 0.073 nan 8.370 nan 0.000 0.520 87 S N 0.388 116.204 115.700 0.193 0.000 2.546 87 S HA 0.371 4.840 4.470 -0.001 0.000 0.290 87 S C 0.424 175.136 174.600 0.186 0.000 1.290 87 S CA 0.045 58.356 58.200 0.186 0.000 1.069 87 S CB 0.934 64.222 63.200 0.146 0.000 0.846 87 S HN 0.421 nan 8.310 nan 0.000 0.495 88 A N 3.158 126.111 122.820 0.222 0.000 2.343 88 A HA 0.564 4.884 4.320 -0.001 0.000 0.296 88 A C -0.770 176.898 177.584 0.140 0.000 1.020 88 A CA -0.983 51.122 52.037 0.113 0.000 0.579 88 A CB 0.278 19.247 19.000 -0.051 0.000 1.441 88 A HN 0.534 nan 8.150 nan 0.000 0.552 89 T N 1.222 115.765 114.554 -0.019 0.000 2.767 89 T HA 0.600 4.949 4.350 -0.001 0.000 0.288 89 T C -1.334 173.232 174.700 -0.223 0.000 0.963 89 T CA 0.422 62.462 62.100 -0.101 0.000 1.019 89 T CB 0.117 68.823 68.868 -0.270 0.000 0.923 89 T HN 0.350 nan 8.240 nan 0.000 0.468 90 Y N 2.283 122.468 120.300 -0.191 0.000 2.331 90 Y HA 0.464 5.013 4.550 -0.001 0.000 0.338 90 Y C -0.451 175.470 175.900 0.035 0.000 0.976 90 Y CA -1.206 56.894 58.100 -0.000 0.000 1.137 90 Y CB 0.771 39.274 38.460 0.072 0.000 1.172 90 Y HN 0.564 nan 8.280 nan 0.000 0.478 91 Y N 2.007 122.561 120.300 0.424 0.000 2.352 91 Y HA 0.505 5.055 4.550 -0.001 0.000 0.339 91 Y C 0.224 176.157 175.900 0.056 0.000 0.992 91 Y CA -1.498 56.779 58.100 0.295 0.000 1.100 91 Y CB 1.072 39.790 38.460 0.430 0.000 1.192 91 Y HN 0.665 nan 8.280 nan 0.000 0.458 92 c N 1.613 120.145 118.600 -0.114 0.000 2.364 92 c HA 0.980 5.550 4.570 -0.001 0.000 0.356 92 c C -0.209 173.573 174.090 -0.513 0.000 1.201 92 c CA -1.076 54.853 56.329 -0.667 0.000 2.227 92 c CB 0.349 42.263 42.510 -0.993 0.000 2.387 92 c HN 0.602 nan 8.230 nan 0.000 0.546 93 V N 1.648 121.168 119.914 -0.656 0.000 2.971 93 V HA 0.544 4.663 4.120 -0.001 0.000 0.309 93 V C -0.271 175.478 176.094 -0.576 0.000 1.130 93 V CA -0.640 61.190 62.300 -0.783 0.000 0.964 93 V CB 1.850 32.785 31.823 -1.480 0.000 1.029 93 V HN 0.962 nan 8.190 nan 0.000 0.427 94 R N 1.551 121.768 120.500 -0.471 0.000 2.216 94 R HA 0.341 4.681 4.340 -0.001 0.000 0.332 94 R C -0.276 175.865 176.300 -0.265 0.000 1.056 94 R CA -0.093 55.811 56.100 -0.327 0.000 0.901 94 R CB 0.720 30.739 30.300 -0.469 0.000 1.039 94 R HN 0.923 nan 8.270 nan 0.000 0.456 95 D N 1.765 122.123 120.400 -0.071 0.000 2.312 95 D HA 0.054 4.694 4.640 -0.001 0.000 0.290 95 D C -0.327 176.038 176.300 0.109 0.000 1.170 95 D CA -0.246 53.793 54.000 0.066 0.000 1.085 95 D CB 0.507 41.432 40.800 0.208 0.000 1.154 95 D HN 0.448 nan 8.370 nan 0.000 0.535 96 K N -0.643 119.697 120.400 -0.099 0.000 2.202 96 K HA 0.466 4.786 4.320 -0.001 0.000 0.264 96 K C 0.077 176.566 176.600 -0.185 0.000 1.010 96 K CA -0.750 55.408 56.287 -0.215 0.000 0.940 96 K CB 1.366 33.565 32.500 -0.503 0.000 0.983 96 K HN 0.347 nan 8.250 nan 0.000 0.475 97 G N 0.221 108.927 108.800 -0.156 0.000 2.753 97 G HA2 0.193 4.152 3.960 -0.001 0.000 0.285 97 G HA3 0.193 4.152 3.960 -0.001 0.000 0.285 97 G C -0.184 174.503 174.900 -0.355 0.000 1.344 97 G CA -0.926 43.908 45.100 -0.443 0.000 1.050 97 G HN 0.625 nan 8.290 nan 0.000 0.532 98 S N -0.854 114.504 115.700 -0.570 0.000 2.710 98 S HA 0.150 4.620 4.470 -0.001 0.000 0.224 98 S C 0.403 174.453 174.600 -0.915 0.000 0.948 98 S CA 0.142 57.918 58.200 -0.706 0.000 0.949 98 S CB -0.364 62.384 63.200 -0.754 0.000 0.778 98 S HN 0.568 nan 8.310 nan 0.000 0.498 99 Y N -1.977 118.258 120.300 -0.108 0.000 2.723 99 Y HA 0.496 5.046 4.550 -0.001 0.000 0.272 99 Y C 0.536 176.406 175.900 -0.051 0.000 1.142 99 Y CA -1.063 56.999 58.100 -0.063 0.000 1.217 99 Y CB 0.410 38.843 38.460 -0.046 0.000 1.391 99 Y HN 0.204 nan 8.280 nan 0.000 0.479 100 F N -1.202 118.712 119.950 -0.059 0.000 1.425 100 F HA -0.159 4.368 4.527 -0.001 0.000 0.279 100 F C 1.249 177.064 175.800 0.026 0.000 0.566 100 F CA -0.145 57.822 58.000 -0.056 0.000 2.480 100 F CB -1.198 37.823 39.000 0.035 0.000 3.274 100 F HN 0.025 nan 8.300 nan 0.000 0.224 101 A N -1.186 121.601 122.820 -0.055 0.000 2.123 101 A HA 0.203 4.522 4.320 -0.001 0.000 0.214 101 A C 0.203 177.527 177.584 -0.433 0.000 1.152 101 A CA 1.100 52.977 52.037 -0.267 0.000 0.728 101 A CB -0.256 18.417 19.000 -0.544 0.000 0.814 101 A HN 0.295 nan 8.150 nan 0.000 0.464 102 Y N -1.322 118.969 120.300 -0.014 0.000 2.356 102 Y HA 0.476 5.025 4.550 -0.001 0.000 0.334 102 Y C -0.865 174.965 175.900 -0.117 0.000 0.958 102 Y CA -1.229 56.836 58.100 -0.059 0.000 1.196 102 Y CB 0.528 38.843 38.460 -0.241 0.000 1.137 102 Y HN 0.272 nan 8.280 nan 0.000 0.485 103 W N 1.433 122.708 121.300 -0.041 0.000 2.666 103 W HA 0.697 5.356 4.660 -0.001 0.000 0.334 103 W C 0.506 177.030 176.519 0.008 0.000 1.051 103 W CA -1.161 56.140 57.345 -0.073 0.000 1.224 103 W CB 1.633 31.003 29.460 -0.151 0.000 1.405 103 W HN 0.662 nan 8.180 nan 0.000 0.513 104 G N 1.312 110.260 108.800 0.246 0.000 2.588 104 G HA2 0.221 4.180 3.960 -0.001 0.000 0.278 104 G HA3 0.221 4.180 3.960 -0.001 0.000 0.278 104 G C 0.617 175.720 174.900 0.338 0.000 1.307 104 G CA -0.320 44.907 45.100 0.212 0.000 1.016 104 G HN 0.489 nan 8.290 nan 0.000 0.503 105 Q N -0.367 119.585 119.800 0.253 0.000 2.432 105 Q HA 0.255 4.595 4.340 -0.001 0.000 0.205 105 Q C 0.863 177.050 176.000 0.313 0.000 0.945 105 Q CA 1.007 56.972 55.803 0.272 0.000 0.924 105 Q CB -0.424 28.403 28.738 0.150 0.000 1.016 105 Q HN 1.848 nan 8.270 nan 0.000 0.503 106 G N 0.230 109.174 108.800 0.240 0.000 2.730 106 G HA2 -0.154 3.806 3.960 -0.001 0.000 0.686 106 G HA3 -0.154 3.806 3.960 -0.001 0.000 0.686 106 G C -1.092 173.805 174.900 -0.006 0.000 1.343 106 G CA -0.161 44.924 45.100 -0.024 0.000 0.826 106 G HN 0.424 nan 8.290 nan 0.000 0.582 107 T N 0.130 114.679 114.554 -0.007 0.000 2.881 107 T HA 0.694 5.044 4.350 -0.001 0.000 0.290 107 T C 0.317 175.032 174.700 0.025 0.000 1.000 107 T CA 0.489 62.600 62.100 0.018 0.000 0.978 107 T CB 1.224 70.116 68.868 0.041 0.000 0.997 107 T HN 1.045 nan 8.240 nan 0.000 0.443 108 T N 3.860 118.416 114.554 0.003 0.000 2.832 108 T HA 0.503 4.852 4.350 -0.001 0.000 0.296 108 T C -0.286 174.422 174.700 0.014 0.000 0.968 108 T CA -0.399 61.713 62.100 0.020 0.000 1.107 108 T CB 0.832 69.692 68.868 -0.013 0.000 0.916 108 T HN 0.462 nan 8.240 nan 0.000 0.517 109 V N 4.066 124.024 119.914 0.074 0.000 2.409 109 V HA 0.433 4.553 4.120 -0.001 0.000 0.291 109 V C 0.091 176.220 176.094 0.059 0.000 1.020 109 V CA -0.702 61.604 62.300 0.011 0.000 0.848 109 V CB 1.936 33.698 31.823 -0.102 0.000 0.990 109 V HN 0.978 nan 8.190 nan 0.000 0.430 110 T N 4.562 119.125 114.554 0.014 0.000 2.791 110 T HA 0.479 4.829 4.350 -0.001 0.000 0.288 110 T C -0.370 174.365 174.700 0.058 0.000 0.999 110 T CA -0.361 61.766 62.100 0.045 0.000 0.952 110 T CB 1.426 70.288 68.868 -0.009 0.000 0.938 110 T HN 0.313 nan 8.240 nan 0.000 0.444 111 V N 3.376 123.345 119.914 0.091 0.000 2.333 111 V HA 0.764 4.883 4.120 -0.001 0.000 0.274 111 V C 0.193 176.353 176.094 0.111 0.000 1.028 111 V CA -0.338 62.009 62.300 0.079 0.000 0.851 111 V CB 0.932 32.799 31.823 0.074 0.000 1.000 111 V HN 0.916 nan 8.190 nan 0.000 0.456 112 S N 2.754 118.524 115.700 0.117 0.000 2.587 112 S HA 0.422 4.892 4.470 -0.001 0.000 0.269 112 S C 0.639 175.287 174.600 0.080 0.000 1.154 112 S CA 0.182 58.465 58.200 0.137 0.000 0.824 112 S CB 2.140 65.527 63.200 0.312 0.000 1.118 112 S HN 0.920 nan 8.310 nan 0.000 0.462 113 S N 1.319 117.033 115.700 0.023 0.000 2.540 113 S HA 0.468 4.938 4.470 -0.001 0.000 0.218 113 S C 0.717 175.298 174.600 -0.031 0.000 0.977 113 S CA 0.305 58.496 58.200 -0.015 0.000 0.918 113 S CB -0.096 63.083 63.200 -0.035 0.000 0.806 113 S HN 1.182 nan 8.310 nan 0.000 0.496 114 A N 2.683 125.455 122.820 -0.079 0.000 2.492 114 A HA 0.375 4.694 4.320 -0.001 0.000 0.254 114 A C 0.431 178.002 177.584 -0.021 0.000 1.091 114 A CA -0.426 51.446 52.037 -0.275 0.000 0.768 114 A CB -0.006 18.399 19.000 -0.992 0.000 1.028 114 A HN 0.660 nan 8.150 nan 0.000 0.498 115 K N 2.292 122.685 120.400 -0.012 0.000 2.276 115 K HA 0.185 4.505 4.320 -0.001 0.000 0.259 115 K C -0.284 176.474 176.600 0.264 0.000 1.001 115 K CA -0.063 56.288 56.287 0.107 0.000 0.927 115 K CB 0.346 32.876 32.500 0.051 0.000 0.969 115 K HN 0.510 nan 8.250 nan 0.000 0.490 116 T N 2.918 117.627 114.554 0.259 0.000 2.834 116 T HA 0.116 4.465 4.350 -0.001 0.000 0.298 116 T C -0.790 174.067 174.700 0.261 0.000 0.966 116 T CA 0.122 62.399 62.100 0.296 0.000 1.141 116 T CB 0.500 69.457 68.868 0.149 0.000 0.905 116 T HN 0.604 nan 8.240 nan 0.000 0.535 117 T N 6.922 121.691 114.554 0.358 0.000 2.881 117 T HA 0.485 4.834 4.350 -0.001 0.000 0.290 117 T C -2.577 172.329 174.700 0.344 0.000 1.000 117 T CA -1.294 60.974 62.100 0.279 0.000 0.978 117 T CB 2.058 71.055 68.868 0.215 0.000 0.997 117 T HN 0.322 nan 8.240 nan 0.000 0.443 118 P HA 0.345 nan 4.420 nan 0.000 0.274 118 P C -2.794 174.580 177.300 0.124 0.000 1.237 118 P CA -1.586 61.654 63.100 0.233 0.000 0.793 118 P CB 0.180 31.969 31.700 0.147 0.000 0.977 119 P HA 0.232 nan 4.420 nan 0.000 0.283 119 P C -0.778 176.472 177.300 -0.083 0.000 1.271 119 P CA -0.593 62.501 63.100 -0.010 0.000 0.841 119 P CB 1.022 32.619 31.700 -0.171 0.000 1.122 120 S N 0.356 115.962 115.700 -0.156 0.000 2.474 120 S HA 0.339 4.808 4.470 -0.001 0.000 0.321 120 S C -0.167 174.030 174.600 -0.673 0.000 1.080 120 S CA -0.552 57.411 58.200 -0.396 0.000 1.106 120 S CB 0.442 63.405 63.200 -0.395 0.000 0.984 120 S HN 0.175 nan 8.310 nan 0.000 0.464 121 V N 5.180 124.775 119.914 -0.532 0.000 2.348 121 V HA 0.376 4.496 4.120 -0.001 0.000 0.270 121 V C -1.097 174.774 176.094 -0.371 0.000 1.037 121 V CA -0.662 61.400 62.300 -0.397 0.000 0.872 121 V CB -0.537 31.154 31.823 -0.220 0.000 1.002 121 V HN 0.706 nan 8.190 nan 0.000 0.464 122 Y N 6.435 126.754 120.300 0.032 0.000 2.360 122 Y HA 0.530 5.079 4.550 -0.001 0.000 0.337 122 Y C -2.079 173.857 175.900 0.060 0.000 1.039 122 Y CA -3.477 54.648 58.100 0.041 0.000 1.109 122 Y CB 1.462 39.949 38.460 0.045 0.000 1.201 122 Y HN 0.407 nan 8.280 nan 0.000 0.458 123 P HA 0.164 nan 4.420 nan 0.000 0.281 123 P C -1.070 176.335 177.300 0.174 0.000 1.252 123 P CA -0.272 62.936 63.100 0.179 0.000 0.778 123 P CB 1.306 33.091 31.700 0.142 0.000 0.895 124 L N 3.665 124.999 121.223 0.185 0.000 2.272 124 L HA 0.550 4.890 4.340 -0.001 0.000 0.284 124 L C 0.675 177.614 176.870 0.116 0.000 1.045 124 L CA -0.179 54.746 54.840 0.143 0.000 0.842 124 L CB 0.573 42.723 42.059 0.152 0.000 1.224 124 L HN 0.406 nan 8.230 nan 0.000 0.430 125 A N 5.034 127.905 122.820 0.086 0.000 2.337 125 A HA 0.933 5.252 4.320 -0.001 0.000 0.329 125 A C -2.240 175.371 177.584 0.044 0.000 1.146 125 A CA -1.188 50.888 52.037 0.065 0.000 0.800 125 A CB 0.445 19.482 19.000 0.061 0.000 1.220 125 A HN 0.520 nan 8.150 nan 0.000 0.472 126 P HA 0.236 nan 4.420 nan 0.000 0.272 126 P C 0.730 178.043 177.300 0.020 0.000 1.223 126 P CA 0.178 63.292 63.100 0.023 0.000 0.784 126 P CB 1.226 32.935 31.700 0.016 0.000 0.923 127 G N 1.028 109.838 108.800 0.016 0.000 2.441 127 G HA2 0.055 4.015 3.960 -0.001 0.000 0.212 127 G HA3 0.055 4.015 3.960 -0.001 0.000 0.212 127 G C 0.428 175.334 174.900 0.010 0.000 1.164 127 G CA 0.196 45.303 45.100 0.013 0.000 0.811 127 G HN 0.576 nan 8.290 nan 0.000 0.535 132 T N 1.603 116.157 114.554 -0.001 0.000 2.620 132 T HA -0.124 4.225 4.350 -0.001 0.000 0.267 132 T C 0.991 175.690 174.700 -0.002 0.000 1.044 132 T CA 1.751 63.851 62.100 -0.000 0.000 1.161 132 T CB -0.044 68.825 68.868 0.001 0.000 0.862 132 T HN 0.716 nan 8.240 nan 0.000 0.438 133 N N -0.605 118.093 118.700 -0.004 0.000 2.592 133 N HA 0.559 5.299 4.740 -0.001 0.000 0.292 133 N C 1.499 177.004 175.510 -0.008 0.000 1.260 133 N CA 0.319 53.366 53.050 -0.005 0.000 0.910 133 N CB 0.852 39.336 38.487 -0.005 0.000 1.257 133 N HN 0.241 nan 8.380 nan 0.000 0.569 134 S N 0.257 115.952 115.700 -0.009 0.000 2.359 134 S HA -0.062 4.407 4.470 -0.001 0.000 0.224 134 S C 1.114 175.704 174.600 -0.016 0.000 1.035 134 S CA 1.409 59.602 58.200 -0.011 0.000 1.018 134 S CB -0.185 63.008 63.200 -0.011 0.000 0.876 134 S HN 0.380 nan 8.310 nan 0.000 0.448 135 M N -0.151 119.437 119.600 -0.020 0.000 2.527 135 M HA 0.691 5.171 4.480 -0.001 0.000 0.283 135 M C -0.293 175.990 176.300 -0.028 0.000 1.188 135 M CA -0.837 54.445 55.300 -0.029 0.000 0.941 135 M CB 1.162 33.741 32.600 -0.036 0.000 1.498 135 M HN 0.206 nan 8.290 nan 0.000 0.510 136 V N 0.227 120.117 119.914 -0.040 0.000 2.817 136 V HA 0.497 4.616 4.120 -0.001 0.000 0.303 136 V C -1.151 174.907 176.094 -0.060 0.000 1.151 136 V CA -0.250 62.028 62.300 -0.037 0.000 0.929 136 V CB 2.297 34.103 31.823 -0.029 0.000 1.030 136 V HN 0.919 nan 8.190 nan 0.000 0.427 137 T N 8.120 122.645 114.554 -0.048 0.000 2.795 137 T HA 0.720 5.069 4.350 -0.001 0.000 0.282 137 T C -0.362 174.302 174.700 -0.060 0.000 0.980 137 T CA -0.165 61.895 62.100 -0.067 0.000 1.012 137 T CB 0.963 69.814 68.868 -0.028 0.000 0.936 137 T HN 0.591 nan 8.240 nan 0.000 0.457 138 L N 1.500 122.649 121.223 -0.123 0.000 2.257 138 L HA 0.974 5.313 4.340 -0.001 0.000 0.257 138 L C 0.485 177.304 176.870 -0.084 0.000 1.033 138 L CA -1.036 53.756 54.840 -0.080 0.000 0.835 138 L CB 2.344 44.343 42.059 -0.099 0.000 1.398 138 L HN 0.832 nan 8.230 nan 0.000 0.429 139 G N -0.786 108.099 108.800 0.142 0.000 2.506 139 G HA2 0.526 4.486 3.960 -0.001 0.000 0.292 139 G HA3 0.526 4.486 3.960 -0.001 0.000 0.292 139 G C -2.321 172.889 174.900 0.518 0.000 1.425 139 G CA -0.358 44.967 45.100 0.375 0.000 0.788 139 G HN 0.592 nan 8.290 nan 0.000 0.490 140 c N -0.150 118.744 118.600 0.490 0.000 2.626 140 c HA 0.768 5.337 4.570 -0.001 0.000 0.310 140 c C -0.145 174.064 174.090 0.200 0.000 1.191 140 c CA -0.500 55.980 56.329 0.250 0.000 1.517 140 c CB 1.028 43.560 42.510 0.036 0.000 2.102 140 c HN 0.719 nan 8.230 nan 0.000 0.479 141 L N 3.401 124.722 121.223 0.164 0.000 2.287 141 L HA 0.656 4.996 4.340 -0.001 0.000 0.287 141 L C -0.952 175.954 176.870 0.061 0.000 1.022 141 L CA -0.236 54.705 54.840 0.167 0.000 0.814 141 L CB 1.257 43.474 42.059 0.263 0.000 1.217 141 L HN 0.466 nan 8.230 nan 0.000 0.420 142 V N 5.376 125.336 119.914 0.076 0.000 2.304 142 V HA 0.367 4.487 4.120 -0.001 0.000 0.278 142 V C -0.227 175.986 176.094 0.197 0.000 1.018 142 V CA -0.580 61.737 62.300 0.029 0.000 0.814 142 V CB 1.180 32.980 31.823 -0.039 0.000 1.021 142 V HN 0.768 nan 8.190 nan 0.000 0.440 143 K N 2.198 122.688 120.400 0.148 0.000 2.433 143 K HA 0.860 5.179 4.320 -0.001 0.000 0.252 143 K C 0.602 177.295 176.600 0.155 0.000 1.015 143 K CA -0.277 56.121 56.287 0.186 0.000 0.860 143 K CB 2.095 34.691 32.500 0.161 0.000 1.359 143 K HN 0.775 nan 8.250 nan 0.000 0.452 144 G N 0.274 109.123 108.800 0.081 0.000 2.143 144 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.248 144 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.248 144 G C -0.481 174.475 174.900 0.093 0.000 0.991 144 G CA 0.997 46.133 45.100 0.058 0.000 0.689 144 G HN 0.797 nan 8.290 nan 0.000 0.522 145 Y N -1.626 118.702 120.300 0.046 0.000 2.453 145 Y HA 0.849 5.399 4.550 -0.001 0.000 0.326 145 Y C -0.459 175.584 175.900 0.240 0.000 1.186 145 Y CA -2.938 55.168 58.100 0.010 0.000 1.200 145 Y CB 1.331 39.600 38.460 -0.319 0.000 1.247 145 Y HN 0.390 nan 8.280 nan 0.000 0.482 146 F N 4.301 124.410 119.950 0.265 0.000 2.654 146 F HA 0.610 5.136 4.527 -0.001 0.000 0.314 146 F C -3.041 173.035 175.800 0.461 0.000 1.116 146 F CA -2.000 56.192 58.000 0.319 0.000 1.017 146 F CB 2.364 41.456 39.000 0.155 0.000 1.285 146 F HN 0.485 nan 8.300 nan 0.000 0.448 147 P HA 0.300 nan 4.420 nan 0.000 0.338 147 P C -1.056 176.250 177.300 0.010 0.000 1.273 147 P CA -0.322 62.340 63.100 -0.730 0.000 0.778 147 P CB 1.501 32.454 31.700 -1.245 0.000 1.452 148 E N 0.328 120.391 120.200 -0.228 0.000 2.392 148 E HA 0.252 4.602 4.350 -0.001 0.000 0.259 148 E C -1.746 174.812 176.600 -0.069 0.000 1.108 148 E CA -0.837 55.465 56.400 -0.163 0.000 0.916 148 E CB -0.185 29.265 29.700 -0.417 0.000 0.989 148 E HN 0.422 nan 8.360 nan 0.000 0.432 149 P HA 0.347 nan 4.420 nan 0.000 0.290 149 P C -1.076 176.209 177.300 -0.025 0.000 1.307 149 P CA -0.691 62.389 63.100 -0.034 0.000 0.948 149 P CB 1.671 33.339 31.700 -0.053 0.000 1.312 150 V N -3.046 116.784 119.914 -0.141 0.000 2.604 150 V HA 0.725 4.844 4.120 -0.001 0.000 0.305 150 V C -0.320 175.686 176.094 -0.145 0.000 1.043 150 V CA -0.471 61.693 62.300 -0.226 0.000 0.888 150 V CB 1.309 32.792 31.823 -0.568 0.000 0.995 150 V HN 0.681 nan 8.190 nan 0.000 0.429 151 T N 3.431 117.913 114.554 -0.119 0.000 2.867 151 T HA 0.743 5.092 4.350 -0.001 0.000 0.282 151 T C -0.857 173.772 174.700 -0.119 0.000 1.000 151 T CA -0.290 61.755 62.100 -0.091 0.000 1.042 151 T CB 1.232 70.059 68.868 -0.068 0.000 0.973 151 T HN 0.994 nan 8.240 nan 0.000 0.465 152 V N 4.838 124.690 119.914 -0.103 0.000 2.623 152 V HA 0.697 4.816 4.120 -0.001 0.000 0.304 152 V C -0.031 175.981 176.094 -0.136 0.000 1.054 152 V CA -0.872 61.334 62.300 -0.157 0.000 0.882 152 V CB 1.961 33.701 31.823 -0.139 0.000 1.002 152 V HN 1.159 nan 8.190 nan 0.000 0.424 153 T N -0.091 114.330 114.554 -0.221 0.000 2.909 153 T HA 0.697 5.047 4.350 -0.001 0.000 0.299 153 T C -1.486 173.058 174.700 -0.260 0.000 1.073 153 T CA -0.667 61.358 62.100 -0.125 0.000 0.999 153 T CB 1.694 70.532 68.868 -0.050 0.000 1.098 153 T HN 0.428 nan 8.240 nan 0.000 0.477 154 W N 1.190 122.483 121.300 -0.013 0.000 2.478 154 W HA 0.575 5.235 4.660 -0.001 0.000 0.318 154 W C 0.305 176.818 176.519 -0.010 0.000 1.062 154 W CA -0.097 57.243 57.345 -0.010 0.000 1.210 154 W CB 0.679 30.133 29.460 -0.010 0.000 1.325 154 W HN 0.893 nan 8.180 nan 0.000 0.496 155 N N 1.893 120.699 118.700 0.175 0.000 2.738 155 N HA -0.249 4.491 4.740 -0.001 0.000 0.249 155 N C 0.230 175.774 175.510 0.056 0.000 1.047 155 N CA 1.437 54.551 53.050 0.105 0.000 0.707 155 N CB -1.451 37.108 38.487 0.120 0.000 0.937 155 N HN 0.484 nan 8.380 nan 0.000 0.545 156 S N -2.686 113.024 115.700 0.017 0.000 3.445 156 S HA -0.177 4.292 4.470 -0.001 0.000 0.319 156 S C 1.498 176.106 174.600 0.014 0.000 1.209 156 S CA 1.759 59.958 58.200 -0.003 0.000 0.934 156 S CB -1.524 61.675 63.200 -0.001 0.000 0.999 156 S HN 1.651 nan 8.310 nan 0.000 0.582 157 G N -0.489 108.336 108.800 0.041 0.000 2.234 157 G HA2 -0.107 3.852 3.960 -0.001 0.000 0.235 157 G HA3 -0.107 3.852 3.960 -0.001 0.000 0.235 157 G C 0.423 175.356 174.900 0.056 0.000 0.997 157 G CA 0.569 45.700 45.100 0.051 0.000 0.623 157 G HN 1.855 nan 8.290 nan 0.000 0.514 158 S N 0.311 116.042 115.700 0.051 0.000 3.544 158 S HA 0.641 5.111 4.470 -0.001 0.000 0.227 158 S C 0.533 175.165 174.600 0.053 0.000 1.387 158 S CA 0.956 59.181 58.200 0.042 0.000 1.182 158 S CB -0.121 63.099 63.200 0.033 0.000 1.243 158 S HN 1.474 nan 8.310 nan 0.000 0.467 159 L N 1.187 122.448 121.223 0.063 0.000 3.305 159 L HA 0.100 4.440 4.340 -0.001 0.000 0.215 159 L C 0.651 177.557 176.870 0.060 0.000 1.032 159 L CA 0.517 55.391 54.840 0.056 0.000 1.264 159 L CB -0.229 41.885 42.059 0.091 0.000 1.536 159 L HN 0.332 nan 8.230 nan 0.000 0.685 160 S N 0.034 115.750 115.700 0.026 0.000 2.412 160 S HA 0.154 4.623 4.470 -0.001 0.000 0.223 160 S C 0.900 175.481 174.600 -0.031 0.000 1.048 160 S CA 0.414 58.626 58.200 0.020 0.000 0.954 160 S CB 0.106 63.316 63.200 0.017 0.000 0.840 160 S HN 0.530 nan 8.310 nan 0.000 0.503 161 S N 1.132 116.804 115.700 -0.047 0.000 2.566 161 S HA 0.446 4.915 4.470 -0.001 0.000 0.280 161 S C 1.300 175.814 174.600 -0.143 0.000 1.343 161 S CA 0.572 58.723 58.200 -0.082 0.000 1.036 161 S CB 0.003 63.164 63.200 -0.065 0.000 0.866 161 S HN 1.364 nan 8.310 nan 0.000 0.526 162 G N 0.490 109.171 108.800 -0.199 0.000 2.168 162 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.257 162 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.257 162 G C -0.030 174.644 174.900 -0.377 0.000 0.997 162 G CA 0.230 45.159 45.100 -0.285 0.000 0.708 162 G HN 0.696 nan 8.290 nan 0.000 0.520 163 V N 0.482 120.202 119.914 -0.323 0.000 2.398 163 V HA 0.544 4.664 4.120 -0.001 0.000 0.286 163 V C 0.062 176.036 176.094 -0.200 0.000 1.026 163 V CA -0.642 61.504 62.300 -0.257 0.000 0.868 163 V CB 1.501 33.286 31.823 -0.063 0.000 0.982 163 V HN 0.411 nan 8.190 nan 0.000 0.443 164 H N 2.007 120.992 119.070 -0.141 0.000 2.727 164 H HA 0.465 5.020 4.556 -0.001 0.000 0.330 164 H C -0.512 174.634 175.328 -0.303 0.000 0.986 164 H CA -0.517 55.355 56.048 -0.294 0.000 1.251 164 H CB 1.724 31.237 29.762 -0.416 0.000 1.493 164 H HN 0.581 nan 8.280 nan 0.000 0.515 165 T N 4.740 119.203 114.554 -0.151 0.000 2.770 165 T HA 0.249 4.598 4.350 -0.001 0.000 0.283 165 T C -0.421 174.163 174.700 -0.193 0.000 0.988 165 T CA -0.595 61.478 62.100 -0.046 0.000 0.957 165 T CB 0.190 69.091 68.868 0.055 0.000 0.930 165 T HN 0.225 nan 8.240 nan 0.000 0.443 166 F N 3.640 123.656 119.950 0.109 0.000 2.375 166 F HA 0.410 4.937 4.527 -0.001 0.000 0.333 166 F C -1.764 174.084 175.800 0.079 0.000 1.104 166 F CA -2.596 55.449 58.000 0.075 0.000 1.149 166 F CB 0.103 39.145 39.000 0.070 0.000 1.190 166 F HN 0.320 nan 8.300 nan 0.000 0.533 167 P HA 0.067 nan 4.420 nan 0.000 0.262 167 P C -0.851 176.567 177.300 0.197 0.000 1.182 167 P CA -0.060 63.141 63.100 0.168 0.000 0.761 167 P CB 0.392 32.176 31.700 0.139 0.000 0.795 168 A N 3.613 126.541 122.820 0.180 0.000 2.477 168 A HA 0.303 4.623 4.320 -0.001 0.000 0.246 168 A C 0.010 177.762 177.584 0.280 0.000 1.078 168 A CA -0.073 52.104 52.037 0.232 0.000 0.770 168 A CB -0.030 19.107 19.000 0.227 0.000 1.011 168 A HN 0.389 nan 8.150 nan 0.000 0.494 169 V N 3.539 123.607 119.914 0.256 0.000 2.483 169 V HA 0.335 4.454 4.120 -0.001 0.000 0.295 169 V C -0.156 176.012 176.094 0.124 0.000 1.035 169 V CA -0.621 61.796 62.300 0.195 0.000 0.896 169 V CB 1.406 33.288 31.823 0.098 0.000 0.986 169 V HN 0.803 nan 8.190 nan 0.000 0.447 170 L N 4.747 125.952 121.223 -0.030 0.000 2.264 170 L HA 0.691 5.030 4.340 -0.001 0.000 0.289 170 L C 0.123 176.854 176.870 -0.231 0.000 1.044 170 L CA 0.351 54.944 54.840 -0.412 0.000 0.807 170 L CB 0.880 42.561 42.059 -0.630 0.000 1.192 170 L HN 0.885 nan 8.230 nan 0.000 0.425 171 Q N 2.869 122.529 119.800 -0.232 0.000 2.414 171 Q HA 0.570 4.910 4.340 -0.001 0.000 0.256 171 Q C 0.168 176.071 176.000 -0.162 0.000 0.974 171 Q CA -0.009 55.705 55.803 -0.148 0.000 0.723 171 Q CB 0.663 29.347 28.738 -0.090 0.000 1.281 171 Q HN 0.820 nan 8.270 nan 0.000 0.470 172 S N 2.533 118.136 115.700 -0.161 0.000 3.858 172 S HA -0.127 4.343 4.470 -0.001 0.000 0.356 172 S C 0.203 174.666 174.600 -0.228 0.000 1.013 172 S CA 0.571 58.676 58.200 -0.159 0.000 1.083 172 S CB -1.507 61.624 63.200 -0.116 0.000 0.883 172 S HN 1.205 nan 8.310 nan 0.000 0.475 173 D N -1.338 118.878 120.400 -0.307 0.000 3.079 173 D HA -0.195 4.444 4.640 -0.001 0.000 0.214 173 D C -0.107 175.879 176.300 -0.524 0.000 1.145 173 D CA 1.498 55.203 54.000 -0.492 0.000 0.958 173 D CB -0.963 39.541 40.800 -0.493 0.000 1.117 173 D HN 0.642 nan 8.370 nan 0.000 0.416 174 L N 0.244 121.266 121.223 -0.335 0.000 2.386 174 L HA 0.429 4.768 4.340 -0.001 0.000 0.271 174 L C -0.090 176.600 176.870 -0.300 0.000 0.993 174 L CA -0.900 53.816 54.840 -0.207 0.000 0.819 174 L CB 1.509 43.488 42.059 -0.133 0.000 1.294 174 L HN -0.208 nan 8.230 nan 0.000 0.414 175 Y N 0.882 120.993 120.300 -0.315 0.000 2.432 175 Y HA 0.586 5.135 4.550 -0.001 0.000 0.322 175 Y C 0.414 175.982 175.900 -0.553 0.000 1.246 175 Y CA -0.186 57.613 58.100 -0.502 0.000 1.268 175 Y CB 2.125 40.098 38.460 -0.812 0.000 1.276 175 Y HN 0.394 nan 8.280 nan 0.000 0.499 176 T N 3.067 117.601 114.554 -0.033 0.000 3.012 176 T HA 0.604 4.954 4.350 -0.001 0.000 0.330 176 T C -1.783 173.050 174.700 0.222 0.000 1.321 176 T CA -0.697 61.471 62.100 0.114 0.000 1.067 176 T CB 1.325 70.239 68.868 0.075 0.000 1.235 176 T HN 0.523 nan 8.240 nan 0.000 0.479 177 L N 0.055 121.443 121.223 0.275 0.000 2.765 177 L HA 1.039 5.379 4.340 -0.001 0.000 0.263 177 L C -0.850 176.154 176.870 0.223 0.000 1.068 177 L CA -0.858 54.130 54.840 0.248 0.000 0.903 177 L CB 1.453 43.675 42.059 0.272 0.000 1.512 177 L HN 0.716 nan 8.230 nan 0.000 0.404 178 S N -0.790 115.069 115.700 0.265 0.000 2.618 178 S HA 0.915 5.384 4.470 -0.001 0.000 0.277 178 S C -0.871 173.979 174.600 0.416 0.000 1.138 178 S CA -0.299 58.074 58.200 0.287 0.000 0.844 178 S CB 1.389 64.730 63.200 0.235 0.000 1.127 178 S HN 1.218 nan 8.310 nan 0.000 0.474 179 S N 0.568 116.524 115.700 0.427 0.000 2.541 179 S HA 0.782 5.252 4.470 -0.001 0.000 0.280 179 S C -1.085 173.823 174.600 0.514 0.000 1.112 179 S CA -0.404 58.090 58.200 0.489 0.000 0.925 179 S CB 1.352 64.866 63.200 0.524 0.000 1.067 179 S HN 1.457 nan 8.310 nan 0.000 0.479 180 S N 2.774 118.680 115.700 0.344 0.000 2.519 180 S HA 0.774 5.244 4.470 -0.001 0.000 0.309 180 S C -0.926 173.536 174.600 -0.231 0.000 1.100 180 S CA -0.689 57.584 58.200 0.121 0.000 1.059 180 S CB 1.385 64.744 63.200 0.264 0.000 1.008 180 S HN 0.880 nan 8.310 nan 0.000 0.478 181 V N 3.032 122.591 119.914 -0.591 0.000 2.656 181 V HA 0.769 4.889 4.120 -0.001 0.000 0.307 181 V C -0.870 174.946 176.094 -0.462 0.000 1.051 181 V CA -0.052 61.791 62.300 -0.761 0.000 0.893 181 V CB 2.151 33.073 31.823 -1.501 0.000 0.999 181 V HN 1.115 nan 8.190 nan 0.000 0.426 182 T N 6.283 120.639 114.554 -0.331 0.000 2.807 182 T HA 0.715 5.064 4.350 -0.001 0.000 0.279 182 T C -0.644 173.950 174.700 -0.176 0.000 0.993 182 T CA -0.372 61.601 62.100 -0.211 0.000 0.970 182 T CB 1.393 70.168 68.868 -0.154 0.000 0.950 182 T HN 1.155 nan 8.240 nan 0.000 0.441 183 V N 0.933 120.768 119.914 -0.132 0.000 2.971 183 V HA 0.796 4.916 4.120 -0.001 0.000 0.309 183 V C -2.916 173.140 176.094 -0.063 0.000 1.130 183 V CA -3.123 59.121 62.300 -0.095 0.000 0.964 183 V CB 1.989 33.758 31.823 -0.089 0.000 1.029 183 V HN 0.587 nan 8.190 nan 0.000 0.427 184 P HA 0.089 nan 4.420 nan 0.000 0.266 184 P C 0.722 178.006 177.300 -0.027 0.000 1.193 184 P CA 0.362 63.442 63.100 -0.033 0.000 0.770 184 P CB 0.826 32.510 31.700 -0.027 0.000 0.836 185 S N 1.022 116.709 115.700 -0.021 0.000 2.447 185 S HA -0.126 4.344 4.470 -0.001 0.000 0.233 185 S C 2.055 176.649 174.600 -0.010 0.000 1.006 185 S CA 1.303 59.494 58.200 -0.015 0.000 0.957 185 S CB -0.617 62.577 63.200 -0.011 0.000 0.773 185 S HN 0.670 nan 8.310 nan 0.000 0.507 186 S N 2.098 117.792 115.700 -0.010 0.000 2.370 186 S HA -0.051 4.419 4.470 -0.001 0.000 0.226 186 S C -0.701 173.896 174.600 -0.005 0.000 1.033 186 S CA 1.169 59.365 58.200 -0.007 0.000 1.011 186 S CB -1.074 62.122 63.200 -0.007 0.000 0.852 186 S HN 0.341 nan 8.310 nan 0.000 0.457 187 P HA 0.012 nan 4.420 nan 0.000 0.213 187 P C 0.587 177.888 177.300 0.002 0.000 1.170 187 P CA 0.837 63.935 63.100 -0.003 0.000 0.889 187 P CB 0.074 31.769 31.700 -0.009 0.000 0.782 188 R N 0.313 120.812 120.500 -0.001 0.000 2.604 188 R HA 0.256 4.595 4.340 -0.001 0.000 0.287 188 R C -2.386 173.917 176.300 0.006 0.000 0.970 188 R CA -2.322 53.782 56.100 0.006 0.000 0.946 188 R CB 0.624 30.927 30.300 0.006 0.000 1.127 188 R HN -0.008 nan 8.270 nan 0.000 0.473 189 P HA 0.202 nan 4.420 nan 0.000 0.214 189 P C -0.426 176.884 177.300 0.017 0.000 1.807 189 P CA -0.101 63.010 63.100 0.019 0.000 0.921 189 P CB 0.348 32.060 31.700 0.021 0.000 1.835 190 S N -0.622 115.086 115.700 0.014 0.000 2.497 190 S HA 0.123 4.592 4.470 -0.001 0.000 0.218 190 S C 1.322 175.930 174.600 0.014 0.000 1.023 190 S CA 0.489 58.696 58.200 0.012 0.000 0.913 190 S CB 0.394 63.599 63.200 0.008 0.000 0.800 190 S HN 0.459 nan 8.310 nan 0.000 0.505 191 E N 1.042 121.252 120.200 0.017 0.000 3.428 191 E HA 0.486 4.835 4.350 -0.001 0.000 0.191 191 E C 0.047 176.664 176.600 0.029 0.000 0.980 191 E CA -0.145 56.267 56.400 0.020 0.000 1.305 191 E CB -0.406 29.303 29.700 0.016 0.000 1.105 191 E HN 0.113 nan 8.360 nan 0.000 0.455 192 T N -0.491 114.084 114.554 0.035 0.000 0.543 192 T HA -0.148 4.201 4.350 -0.001 0.000 0.774 192 T C -0.165 174.576 174.700 0.070 0.000 0.992 192 T CA 0.907 63.037 62.100 0.049 0.000 4.076 192 T CB -0.421 68.472 68.868 0.043 0.000 2.302 192 T HN 0.963 nan 8.240 nan 0.000 0.398 193 V N 6.854 126.827 119.914 0.099 0.000 2.488 193 V HA 0.621 4.741 4.120 -0.001 0.000 0.293 193 V C 0.237 176.468 176.094 0.229 0.000 1.027 193 V CA -0.565 61.834 62.300 0.165 0.000 0.862 193 V CB 2.437 34.345 31.823 0.141 0.000 1.008 193 V HN 1.080 nan 8.190 nan 0.000 0.428 194 T N 3.142 117.839 114.554 0.239 0.000 2.876 194 T HA 0.441 4.790 4.350 -0.001 0.000 0.289 194 T C -0.280 174.396 174.700 -0.040 0.000 1.014 194 T CA -0.505 61.665 62.100 0.117 0.000 0.986 194 T CB 1.551 70.438 68.868 0.032 0.000 1.021 194 T HN 0.915 nan 8.240 nan 0.000 0.458 195 c N 2.578 120.944 118.600 -0.390 0.000 2.295 195 c HA 0.730 5.300 4.570 -0.001 0.000 0.331 195 c C -0.247 173.540 174.090 -0.504 0.000 1.280 195 c CA -1.153 54.598 56.329 -0.962 0.000 1.746 195 c CB -1.177 40.409 42.510 -1.539 0.000 2.328 195 c HN 0.870 nan 8.230 nan 0.000 0.521 196 N N 2.564 121.001 118.700 -0.438 0.000 2.457 196 N HA 0.586 5.325 4.740 -0.001 0.000 0.250 196 N C -0.873 174.482 175.510 -0.259 0.000 0.982 196 N CA -0.405 52.489 53.050 -0.259 0.000 0.941 196 N CB 1.679 40.064 38.487 -0.171 0.000 1.120 196 N HN 0.657 nan 8.380 nan 0.000 0.505 197 V N 0.893 120.674 119.914 -0.221 0.000 2.555 197 V HA 0.892 5.012 4.120 -0.001 0.000 0.302 197 V C -0.193 175.810 176.094 -0.151 0.000 1.038 197 V CA -0.836 61.342 62.300 -0.202 0.000 0.887 197 V CB 1.410 33.099 31.823 -0.223 0.000 0.991 197 V HN 0.754 nan 8.190 nan 0.000 0.434 198 A N 2.362 125.101 122.820 -0.135 0.000 2.435 198 A HA 0.752 5.071 4.320 -0.001 0.000 0.304 198 A C -0.906 176.643 177.584 -0.059 0.000 1.064 198 A CA -0.523 51.462 52.037 -0.087 0.000 0.727 198 A CB 1.405 20.361 19.000 -0.073 0.000 1.284 198 A HN 1.014 nan 8.150 nan 0.000 0.415 199 H N 3.110 122.085 119.070 -0.158 0.000 2.569 199 H HA 0.282 4.838 4.556 -0.001 0.000 0.247 199 H C -2.241 173.027 175.328 -0.099 0.000 1.346 199 H CA -1.999 53.952 56.048 -0.163 0.000 1.502 199 H CB 1.302 30.966 29.762 -0.164 0.000 1.512 199 H HN 0.371 nan 8.280 nan 0.000 0.502 200 P HA -0.209 nan 4.420 nan 0.000 0.217 200 P C 1.353 178.514 177.300 -0.232 0.000 1.151 200 P CA 1.907 64.917 63.100 -0.151 0.000 0.849 200 P CB 0.240 31.876 31.700 -0.105 0.000 0.787 201 A N -1.386 121.196 122.820 -0.397 0.000 2.015 201 A HA -0.096 4.223 4.320 -0.001 0.000 0.219 201 A C 2.247 179.616 177.584 -0.359 0.000 1.163 201 A CA 1.872 53.686 52.037 -0.373 0.000 0.646 201 A CB -1.084 17.672 19.000 -0.406 0.000 0.806 201 A HN 0.213 nan 8.150 nan 0.000 0.448 202 S N -0.146 115.257 115.700 -0.496 0.000 2.593 202 S HA 0.194 4.663 4.470 -0.001 0.000 0.236 202 S C 0.669 175.215 174.600 -0.089 0.000 0.991 202 S CA 0.858 58.939 58.200 -0.199 0.000 0.963 202 S CB -0.789 62.416 63.200 0.007 0.000 0.865 202 S HN 1.451 nan 8.310 nan 0.000 0.488 203 S N 0.356 115.988 115.700 -0.113 0.000 3.491 203 S HA -0.163 4.307 4.470 -0.001 0.000 0.371 203 S C -0.073 174.507 174.600 -0.032 0.000 0.980 203 S CA 0.923 59.085 58.200 -0.064 0.000 1.204 203 S CB -2.753 60.418 63.200 -0.048 0.000 0.915 203 S HN 0.459 nan 8.310 nan 0.000 0.482 204 T N 1.724 116.268 114.554 -0.016 0.000 2.772 204 T HA 0.722 5.071 4.350 -0.001 0.000 0.288 204 T C 0.008 174.696 174.700 -0.020 0.000 0.994 204 T CA 0.064 62.167 62.100 0.005 0.000 0.951 204 T CB 1.692 70.596 68.868 0.058 0.000 0.933 204 T HN 0.941 nan 8.240 nan 0.000 0.447 205 K N 2.019 122.398 120.400 -0.036 0.000 2.656 205 K HA 0.732 5.051 4.320 -0.001 0.000 0.241 205 K C -0.557 176.008 176.600 -0.059 0.000 0.967 205 K CA -0.869 55.386 56.287 -0.054 0.000 0.946 205 K CB 0.925 33.395 32.500 -0.049 0.000 1.164 205 K HN 0.816 nan 8.250 nan 0.000 0.459 206 V N -1.678 118.188 119.914 -0.080 0.000 2.914 206 V HA 0.742 4.862 4.120 -0.001 0.000 0.314 206 V C -1.146 174.886 176.094 -0.103 0.000 1.084 206 V CA -0.956 61.295 62.300 -0.080 0.000 0.963 206 V CB 2.203 33.977 31.823 -0.081 0.000 1.025 206 V HN 0.686 nan 8.190 nan 0.000 0.432 207 D N 2.611 122.959 120.400 -0.086 0.000 2.375 207 D HA 0.447 5.086 4.640 -0.001 0.000 0.247 207 D C -0.986 175.267 176.300 -0.079 0.000 1.061 207 D CA -0.575 53.367 54.000 -0.097 0.000 0.834 207 D CB 2.274 43.033 40.800 -0.068 0.000 1.247 207 D HN 0.418 nan 8.370 nan 0.000 0.489 208 K N 1.685 122.023 120.400 -0.103 0.000 2.367 208 K HA 0.327 4.646 4.320 -0.001 0.000 0.263 208 K C 0.119 176.714 176.600 -0.009 0.000 1.000 208 K CA -0.601 55.655 56.287 -0.052 0.000 0.891 208 K CB 1.176 33.639 32.500 -0.061 0.000 1.117 208 K HN 0.461 nan 8.250 nan 0.000 0.443 209 K N 4.243 124.656 120.400 0.022 0.000 2.297 209 K HA 0.331 4.651 4.320 -0.001 0.000 0.286 209 K C 0.367 177.015 176.600 0.079 0.000 1.053 209 K CA -0.245 56.073 56.287 0.052 0.000 0.940 209 K CB -0.143 32.380 32.500 0.039 0.000 1.019 209 K HN 0.629 nan 8.250 nan 0.000 0.475 210 I N 3.017 123.657 120.570 0.118 0.000 2.312 210 I HA 0.241 4.411 4.170 -0.001 0.000 0.291 210 I C -0.458 175.712 176.117 0.088 0.000 1.031 210 I CA -0.959 60.417 61.300 0.125 0.000 1.293 210 I CB 1.312 39.422 38.000 0.183 0.000 1.403 210 I HN 0.294 nan 8.210 nan 0.000 0.484 211 V N 8.116 128.073 119.914 0.071 0.000 2.628 211 V HA 0.473 4.593 4.120 -0.001 0.000 0.306 211 V C -1.669 174.453 176.094 0.047 0.000 1.045 211 V CA -1.126 61.205 62.300 0.053 0.000 0.905 211 V CB 2.011 33.861 31.823 0.044 0.000 0.997 211 V HN 0.679 nan 8.190 nan 0.000 0.436 212 P HA 0.882 nan 4.420 nan 0.000 0.282 212 P C -0.555 176.760 177.300 0.026 0.000 1.287 212 P CA -0.245 62.873 63.100 0.030 0.000 0.792 212 P CB 1.246 32.961 31.700 0.025 0.000 1.163 213 R N 0.000 120.513 120.500 0.021 0.000 2.786 213 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 213 R CA 0.000 nan 56.100 nan 0.000 0.921 213 R CB 0.000 nan 30.300 nan 0.000 0.687 213 R HN 0.000 nan 8.270 nan 0.000 0.535