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 1jrh_1_H DATA FIRST_RESID 1 DATA SEQUENCE AVKLQESGPG ILKPSQTLSL TcSFSGFSLT TYGMGWIRQS SGKGLEWLAH DATA SEQUENCE IWWDDDKYYN PSLKSRLTIS KDTSRNQVFL KVATADTATY YcARRAPFYM DATA SEQUENCE DYWGQGTTVT VSSAKTTPXX XXXXXXXXXX XXXXXXXXXX XcLVXXYFPE DATA SEQUENCE PVTVXTWXXX NSGXXSSGXX VHTFPAVLQS XXDLYTLSSS VTXXXXXXXX DATA SEQUENCE XXXXXXXcNV AHPASSTKVD K 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.591 177.584 0.012 0.000 1.274 1 A CA 0.000 52.051 52.037 0.024 0.000 0.836 1 A CB 0.000 19.026 19.000 0.044 0.000 0.831 2 V N 4.053 123.921 119.914 -0.077 0.000 2.397 2 V HA 0.350 4.470 4.120 0.000 0.000 0.262 2 V C 0.514 176.588 176.094 -0.033 0.000 1.047 2 V CA 0.639 62.859 62.300 -0.134 0.000 1.003 2 V CB -0.044 31.359 31.823 -0.700 0.000 1.037 2 V HN 0.906 nan 8.190 nan 0.000 0.480 3 K N 4.942 125.414 120.400 0.121 0.000 2.340 3 K HA 0.925 5.245 4.320 0.000 0.000 0.244 3 K C -1.669 175.066 176.600 0.225 0.000 0.973 3 K CA -1.096 55.291 56.287 0.166 0.000 0.828 3 K CB 2.374 34.950 32.500 0.127 0.000 1.226 3 K HN 0.321 nan 8.250 nan 0.000 0.437 4 L N 1.158 122.508 121.223 0.211 0.000 2.464 4 L HA 0.393 4.733 4.340 0.000 0.000 0.266 4 L C -1.156 175.802 176.870 0.146 0.000 0.965 4 L CA -0.276 54.682 54.840 0.197 0.000 0.833 4 L CB 2.393 44.550 42.059 0.163 0.000 1.296 4 L HN 0.804 nan 8.230 nan 0.000 0.405 5 Q N 1.733 121.604 119.800 0.117 0.000 2.347 5 Q HA 0.608 4.948 4.340 0.000 0.000 0.271 5 Q C -1.478 174.587 176.000 0.109 0.000 1.064 5 Q CA -0.768 55.099 55.803 0.106 0.000 0.800 5 Q CB 2.335 31.128 28.738 0.092 0.000 1.304 5 Q HN 0.559 nan 8.270 nan 0.000 0.438 6 E N 1.154 121.433 120.200 0.131 0.000 2.175 6 E HA 0.451 4.802 4.350 0.000 0.000 0.278 6 E C -1.317 175.399 176.600 0.194 0.000 0.969 6 E CA -0.329 56.202 56.400 0.217 0.000 0.796 6 E CB 2.144 32.010 29.700 0.277 0.000 1.104 6 E HN 0.325 nan 8.360 nan 0.000 0.395 7 S N 1.127 116.956 115.700 0.215 0.000 2.482 7 S HA 0.850 5.320 4.470 0.000 0.000 0.303 7 S C -0.332 174.338 174.600 0.117 0.000 1.091 7 S CA -0.690 57.595 58.200 0.141 0.000 1.057 7 S CB 1.521 64.796 63.200 0.125 0.000 1.031 7 S HN 0.587 nan 8.310 nan 0.000 0.485 8 G N 1.749 110.590 108.800 0.068 0.000 2.694 8 G HA2 0.601 4.561 3.960 0.000 0.000 0.290 8 G HA3 0.601 4.561 3.960 0.000 0.000 0.290 8 G C -2.116 172.789 174.900 0.008 0.000 1.386 8 G CA -1.158 43.951 45.100 0.016 0.000 0.872 8 G HN 0.483 nan 8.290 nan 0.000 0.475 9 P HA 0.056 nan 4.420 nan 0.000 0.225 9 P C 1.456 178.767 177.300 0.017 0.000 1.148 9 P CA 1.743 64.839 63.100 -0.006 0.000 0.779 9 P CB 0.372 32.055 31.700 -0.027 0.000 0.780 10 G N 0.893 109.709 108.800 0.027 0.000 5.259 10 G HA2 -0.240 3.720 3.960 0.000 0.000 0.288 10 G HA3 -0.240 3.720 3.960 0.000 0.000 0.288 10 G C -0.093 174.850 174.900 0.071 0.000 1.534 10 G CA 0.082 45.212 45.100 0.049 0.000 1.031 10 G HN 0.355 nan 8.290 nan 0.000 0.724 11 I N 1.194 121.815 120.570 0.085 0.000 2.465 11 I HA 0.777 4.947 4.170 0.000 0.000 0.291 11 I C -0.487 175.676 176.117 0.077 0.000 1.014 11 I CA -0.806 60.569 61.300 0.125 0.000 1.093 11 I CB 1.903 40.026 38.000 0.206 0.000 1.267 11 I HN 0.516 nan 8.210 nan 0.000 0.431 12 L N 6.081 127.344 121.223 0.067 0.000 2.434 12 L HA 0.547 4.887 4.340 0.000 0.000 0.260 12 L C -0.983 175.903 176.870 0.026 0.000 0.983 12 L CA -0.395 54.461 54.840 0.027 0.000 0.820 12 L CB 2.019 44.076 42.059 -0.003 0.000 1.361 12 L HN 0.464 nan 8.230 nan 0.000 0.410 13 K N 3.472 123.874 120.400 0.004 0.000 2.107 13 K HA 0.463 4.783 4.320 0.000 0.000 0.251 13 K C -2.434 174.163 176.600 -0.006 0.000 1.012 13 K CA -1.543 54.742 56.287 -0.003 0.000 0.920 13 K CB 0.316 32.805 32.500 -0.019 0.000 1.033 13 K HN 0.376 nan 8.250 nan 0.000 0.478 14 P HA 0.001 nan 4.420 nan 0.000 0.270 14 P C -0.202 177.090 177.300 -0.014 0.000 1.223 14 P CA 0.243 63.340 63.100 -0.005 0.000 0.785 14 P CB 0.676 32.374 31.700 -0.004 0.000 0.923 15 S N -2.183 113.508 115.700 -0.015 0.000 2.829 15 S HA -0.221 4.250 4.470 0.000 0.000 0.267 15 S C 0.751 175.335 174.600 -0.027 0.000 1.293 15 S CA 1.249 59.436 58.200 -0.020 0.000 1.375 15 S CB -1.369 61.819 63.200 -0.019 0.000 1.700 15 S HN 0.617 nan 8.310 nan 0.000 0.668 16 Q N 0.125 119.908 119.800 -0.029 0.000 2.306 16 Q HA 0.400 4.740 4.340 0.000 0.000 0.175 16 Q C 0.145 176.117 176.000 -0.048 0.000 1.107 16 Q CA 0.289 56.070 55.803 -0.037 0.000 1.170 16 Q CB 0.256 28.972 28.738 -0.036 0.000 1.376 16 Q HN 0.338 nan 8.270 nan 0.000 0.618 17 T N 0.854 115.372 114.554 -0.060 0.000 2.876 17 T HA 0.449 4.799 4.350 0.000 0.000 0.289 17 T C -1.287 173.355 174.700 -0.097 0.000 1.014 17 T CA -0.635 61.419 62.100 -0.077 0.000 0.986 17 T CB 1.134 69.957 68.868 -0.075 0.000 1.021 17 T HN 0.277 nan 8.240 nan 0.000 0.458 18 L N 2.820 123.963 121.223 -0.132 0.000 2.282 18 L HA 0.666 5.006 4.340 0.000 0.000 0.288 18 L C -0.472 176.275 176.870 -0.205 0.000 1.033 18 L CA 0.013 54.745 54.840 -0.180 0.000 0.807 18 L CB 1.377 43.285 42.059 -0.252 0.000 1.209 18 L HN 0.559 nan 8.230 nan 0.000 0.423 19 S N 6.507 122.099 115.700 -0.180 0.000 2.520 19 S HA 0.628 5.099 4.470 0.000 0.000 0.324 19 S C -0.417 174.082 174.600 -0.168 0.000 1.069 19 S CA -0.453 57.649 58.200 -0.164 0.000 1.121 19 S CB 0.407 63.532 63.200 -0.125 0.000 0.971 19 S HN 0.527 nan 8.310 nan 0.000 0.463 20 L N 2.836 123.915 121.223 -0.239 0.000 2.325 20 L HA 0.618 4.958 4.340 0.000 0.000 0.278 20 L C -0.007 176.901 176.870 0.063 0.000 1.023 20 L CA -0.363 54.323 54.840 -0.257 0.000 0.811 20 L CB 1.957 43.525 42.059 -0.818 0.000 1.249 20 L HN 0.461 nan 8.230 nan 0.000 0.431 21 T N 0.785 115.517 114.554 0.297 0.000 2.848 21 T HA 0.244 4.594 4.350 0.000 0.000 0.285 21 T C -1.110 173.873 174.700 0.471 0.000 0.995 21 T CA -0.375 62.004 62.100 0.465 0.000 0.970 21 T CB 1.511 70.623 68.868 0.407 0.000 0.976 21 T HN 0.580 nan 8.240 nan 0.000 0.441 22 c N 3.977 122.788 118.600 0.351 0.000 2.264 22 c HA 0.660 5.231 4.570 0.000 0.000 0.322 22 c C 0.148 174.274 174.090 0.059 0.000 1.210 22 c CA -0.393 56.023 56.329 0.146 0.000 1.539 22 c CB -1.339 41.125 42.510 -0.077 0.000 2.167 22 c HN 0.905 nan 8.230 nan 0.000 0.463 23 S N 5.827 121.553 115.700 0.043 0.000 2.442 23 S HA 0.790 5.260 4.470 0.000 0.000 0.297 23 S C -0.606 173.986 174.600 -0.013 0.000 1.131 23 S CA -0.387 57.762 58.200 -0.086 0.000 1.092 23 S CB 0.613 63.777 63.200 -0.060 0.000 0.998 23 S HN 0.730 nan 8.310 nan 0.000 0.478 24 F N -0.024 119.849 119.950 -0.129 0.000 2.620 24 F HA 0.931 5.458 4.527 -0.000 0.000 0.320 24 F C -0.175 175.510 175.800 -0.192 0.000 1.069 24 F CA -1.052 56.872 58.000 -0.128 0.000 0.953 24 F CB 1.228 40.133 39.000 -0.159 0.000 1.322 24 F HN 0.533 nan 8.300 nan 0.000 0.479 25 S N -0.539 115.212 115.700 0.085 0.000 2.638 25 S HA 0.750 5.220 4.470 0.000 0.000 0.274 25 S C 0.039 174.709 174.600 0.116 0.000 1.157 25 S CA -0.250 57.944 58.200 -0.010 0.000 0.826 25 S CB 1.170 64.351 63.200 -0.031 0.000 1.139 25 S HN 2.512 nan 8.310 nan 0.000 0.474 26 G N 0.077 108.924 108.800 0.078 0.000 2.254 26 G HA2 -0.049 3.912 3.960 0.000 0.000 0.225 26 G HA3 -0.049 3.912 3.960 0.000 0.000 0.225 26 G C -0.113 174.925 174.900 0.229 0.000 1.003 26 G CA 0.530 45.713 45.100 0.138 0.000 0.622 26 G HN 1.960 nan 8.290 nan 0.000 0.507 27 F N -0.632 119.333 119.950 0.025 0.000 2.923 27 F HA 0.889 5.416 4.527 -0.000 0.000 0.323 27 F C -0.453 175.405 175.800 0.096 0.000 1.189 27 F CA -1.123 56.875 58.000 -0.004 0.000 0.930 27 F CB 1.239 40.175 39.000 -0.106 0.000 1.414 27 F HN 0.504 nan 8.300 nan 0.000 0.496 28 S N 0.437 116.176 115.700 0.066 0.000 2.521 28 S HA 0.510 4.981 4.470 0.000 0.000 0.295 28 S C -0.273 174.374 174.600 0.079 0.000 1.098 28 S CA -0.712 57.497 58.200 0.015 0.000 0.999 28 S CB 1.502 64.736 63.200 0.057 0.000 1.034 28 S HN 0.911 nan 8.310 nan 0.000 0.483 29 L N 3.898 125.162 121.223 0.069 0.000 2.599 29 L HA 0.090 4.430 4.340 0.000 0.000 0.230 29 L C 2.000 178.997 176.870 0.213 0.000 1.141 29 L CA 0.978 55.889 54.840 0.118 0.000 0.877 29 L CB -0.267 41.842 42.059 0.083 0.000 1.009 29 L HN 0.950 nan 8.230 nan 0.000 0.447 30 T N -4.692 109.969 114.554 0.178 0.000 3.054 30 T HA -0.008 4.342 4.350 0.000 0.000 0.259 30 T C 0.944 175.773 174.700 0.216 0.000 1.092 30 T CA 0.102 62.334 62.100 0.219 0.000 1.121 30 T CB -0.659 68.299 68.868 0.149 0.000 0.912 30 T HN 0.236 nan 8.240 nan 0.000 0.489 31 T N 2.403 117.027 114.554 0.116 0.000 2.902 31 T HA 0.148 4.499 4.350 0.000 0.000 0.301 31 T C -0.307 174.277 174.700 -0.193 0.000 1.012 31 T CA -0.716 61.395 62.100 0.018 0.000 1.151 31 T CB -0.069 68.801 68.868 0.003 0.000 0.946 31 T HN 0.338 nan 8.240 nan 0.000 0.542 32 Y N 2.575 122.616 120.300 -0.432 0.000 2.804 32 Y HA 0.282 4.833 4.550 0.000 0.000 0.338 32 Y C 1.337 176.572 175.900 -1.109 0.000 1.252 32 Y CA 1.076 58.596 58.100 -0.967 0.000 1.576 32 Y CB -0.655 37.540 38.460 -0.441 0.000 1.223 32 Y HN 1.087 nan 8.280 nan 0.000 0.536 33 G N 4.728 111.952 108.800 -2.628 0.000 2.176 33 G HA2 -0.221 3.739 3.960 0.000 0.000 0.232 33 G HA3 -0.221 3.739 3.960 0.000 0.000 0.232 33 G C -0.027 174.543 174.900 -0.550 0.000 0.986 33 G CA -0.057 44.052 45.100 -1.652 0.000 0.643 33 G HN 0.514 nan 8.290 nan 0.000 0.522 34 M N 0.653 120.048 119.600 -0.341 0.000 2.247 34 M HA 0.656 5.136 4.480 0.000 0.000 0.326 34 M C 0.877 177.397 176.300 0.367 0.000 1.134 34 M CA 0.446 55.775 55.300 0.047 0.000 1.136 34 M CB 0.670 33.306 32.600 0.060 0.000 1.454 34 M HN 0.946 nan 8.290 nan 0.000 0.467 35 G N 0.675 109.246 108.800 -0.381 0.000 2.506 35 G HA2 0.522 4.482 3.960 0.000 0.000 0.292 35 G HA3 0.522 4.482 3.960 0.000 0.000 0.292 35 G C -2.652 172.073 174.900 -0.292 0.000 1.425 35 G CA -0.824 44.194 45.100 -0.137 0.000 0.788 35 G HN 0.630 nan 8.290 nan 0.000 0.490 36 W N -0.697 120.551 121.300 -0.087 0.000 2.706 36 W HA 0.803 5.463 4.660 0.001 0.000 0.346 36 W C -0.484 176.012 176.519 -0.038 0.000 1.071 36 W CA -0.600 56.719 57.345 -0.043 0.000 1.206 36 W CB 2.216 31.669 29.460 -0.012 0.000 1.413 36 W HN 0.376 nan 8.180 nan 0.000 0.542 37 I N 2.427 123.192 120.570 0.325 0.000 2.692 37 I HA 0.415 4.586 4.170 0.000 0.000 0.293 37 I C -0.366 175.923 176.117 0.286 0.000 1.200 37 I CA -1.097 60.368 61.300 0.276 0.000 1.036 37 I CB 1.912 40.085 38.000 0.288 0.000 1.258 37 I HN 0.393 nan 8.210 nan 0.000 0.421 38 R N 4.568 125.125 120.500 0.095 0.000 2.892 38 R HA 0.854 5.195 4.340 0.000 0.000 0.265 38 R C -1.301 174.992 176.300 -0.011 0.000 1.025 38 R CA -0.806 55.175 56.100 -0.200 0.000 0.982 38 R CB 2.505 32.408 30.300 -0.663 0.000 1.185 38 R HN 0.701 nan 8.270 nan 0.000 0.484 39 Q N 1.679 121.452 119.800 -0.045 0.000 2.364 39 Q HA 0.263 4.604 4.340 0.000 0.000 0.257 39 Q C -1.619 174.394 176.000 0.023 0.000 0.956 39 Q CA -0.424 55.410 55.803 0.051 0.000 0.924 39 Q CB 2.435 31.272 28.738 0.165 0.000 1.413 39 Q HN 0.865 nan 8.270 nan 0.000 0.418 40 S N 1.062 116.777 115.700 0.025 0.000 2.693 40 S HA 0.432 4.903 4.470 0.000 0.000 0.276 40 S C -0.273 174.352 174.600 0.041 0.000 1.192 40 S CA -0.714 57.505 58.200 0.031 0.000 0.994 40 S CB 1.475 64.696 63.200 0.035 0.000 1.012 40 S HN 0.639 nan 8.310 nan 0.000 0.550 41 S N 1.408 117.132 115.700 0.040 0.000 2.575 41 S HA 0.352 4.822 4.470 0.000 0.000 0.295 41 S C 1.373 175.994 174.600 0.035 0.000 1.267 41 S CA 0.448 58.670 58.200 0.037 0.000 1.074 41 S CB -0.365 62.856 63.200 0.035 0.000 0.829 41 S HN 1.311 nan 8.310 nan 0.000 0.497 42 G N 2.608 111.426 108.800 0.031 0.000 2.258 42 G HA2 -0.251 3.709 3.960 0.000 0.000 0.274 42 G HA3 -0.251 3.709 3.960 0.000 0.000 0.274 42 G C 0.024 174.940 174.900 0.028 0.000 1.021 42 G CA 0.361 45.477 45.100 0.027 0.000 0.798 42 G HN 0.553 nan 8.290 nan 0.000 0.507 43 K N -0.640 119.779 120.400 0.032 0.000 2.331 43 K HA 0.709 5.030 4.320 0.000 0.000 0.238 43 K C 0.967 177.588 176.600 0.035 0.000 1.058 43 K CA -0.254 56.053 56.287 0.034 0.000 0.871 43 K CB 1.258 33.781 32.500 0.038 0.000 1.292 43 K HN 0.239 nan 8.250 nan 0.000 0.470 44 G N 0.184 109.007 108.800 0.039 0.000 2.510 44 G HA2 0.467 4.427 3.960 0.000 0.000 0.280 44 G HA3 0.467 4.427 3.960 0.000 0.000 0.280 44 G C -0.501 174.436 174.900 0.061 0.000 1.386 44 G CA -0.717 44.408 45.100 0.041 0.000 1.047 44 G HN 0.288 nan 8.290 nan 0.000 0.527 45 L N -0.161 121.107 121.223 0.076 0.000 2.307 45 L HA 0.453 4.793 4.340 0.000 0.000 0.282 45 L C 0.073 177.030 176.870 0.144 0.000 1.051 45 L CA -0.330 54.583 54.840 0.120 0.000 0.804 45 L CB 1.712 43.855 42.059 0.140 0.000 1.197 45 L HN 0.541 nan 8.230 nan 0.000 0.431 46 E N 2.393 122.689 120.200 0.160 0.000 2.185 46 E HA 0.139 4.489 4.350 0.000 0.000 0.261 46 E C -1.551 175.189 176.600 0.233 0.000 0.879 46 E CA -0.795 55.709 56.400 0.174 0.000 0.756 46 E CB 1.253 31.020 29.700 0.112 0.000 1.152 46 E HN 0.466 nan 8.360 nan 0.000 0.416 47 W N 6.591 127.956 121.300 0.108 0.000 2.266 47 W HA 0.128 4.789 4.660 0.000 0.000 0.317 47 W C -0.606 176.002 176.519 0.147 0.000 1.310 47 W CA -0.260 57.156 57.345 0.119 0.000 1.207 47 W CB 0.565 30.079 29.460 0.091 0.000 1.199 47 W HN 0.616 nan 8.180 nan 0.000 0.544 48 L N 4.826 125.682 121.223 -0.611 0.000 2.327 48 L HA 0.527 4.867 4.340 0.000 0.000 0.192 48 L C 1.023 177.257 176.870 -1.059 0.000 1.158 48 L CA 1.357 55.871 54.840 -0.542 0.000 0.813 48 L CB -1.665 40.320 42.059 -0.124 0.000 1.021 48 L HN 0.544 nan 8.230 nan 0.000 0.481 49 A N -2.568 119.667 122.820 -0.975 0.000 2.583 49 A HA 0.668 4.988 4.320 0.000 0.000 0.289 49 A C -1.681 175.787 177.584 -0.193 0.000 1.151 49 A CA -0.254 51.351 52.037 -0.720 0.000 0.695 49 A CB 1.340 20.105 19.000 -0.393 0.000 1.290 49 A HN 0.406 nan 8.150 nan 0.000 0.419 50 H N -1.002 118.024 119.070 -0.073 0.000 3.046 50 H HA 0.736 5.292 4.556 0.000 0.000 0.363 50 H C -1.853 173.265 175.328 -0.350 0.000 1.203 50 H CA -0.347 55.642 56.048 -0.097 0.000 1.169 50 H CB 1.377 31.155 29.762 0.027 0.000 1.851 50 H HN 0.777 nan 8.280 nan 0.000 0.546 51 I N 4.187 124.176 120.570 -0.968 0.000 2.582 51 I HA 0.345 4.516 4.170 0.000 0.000 0.292 51 I C -1.221 174.454 176.117 -0.737 0.000 1.066 51 I CA -0.706 60.220 61.300 -0.624 0.000 1.053 51 I CB 1.117 38.939 38.000 -0.296 0.000 1.241 51 I HN 0.640 nan 8.210 nan 0.000 0.421 52 W N 5.357 126.545 121.300 -0.188 0.000 2.390 52 W HA 0.298 4.958 4.660 0.000 0.000 0.362 52 W C 0.647 177.163 176.519 -0.006 0.000 1.206 52 W CA -0.517 56.808 57.345 -0.034 0.000 1.355 52 W CB 0.499 29.867 29.460 -0.153 0.000 1.278 52 W HN 0.683 nan 8.180 nan 0.000 0.653 53 W N 0.895 122.351 121.300 0.261 0.000 2.364 53 W HA -0.225 4.436 4.660 0.001 0.000 0.281 53 W C 1.258 177.855 176.519 0.130 0.000 1.219 53 W CA 1.635 59.065 57.345 0.142 0.000 1.220 53 W CB -0.433 29.104 29.460 0.129 0.000 1.127 53 W HN 0.273 nan 8.180 nan 0.000 0.556 54 D N -0.079 119.792 120.400 -0.882 0.000 2.325 54 D HA -0.038 4.602 4.640 0.000 0.000 0.225 54 D C 0.336 176.462 176.300 -0.291 0.000 1.096 54 D CA 0.727 54.306 54.000 -0.703 0.000 0.844 54 D CB -0.849 39.315 40.800 -1.061 0.000 0.925 54 D HN 0.326 nan 8.370 nan 0.000 0.513 55 D N -0.412 119.898 120.400 -0.151 0.000 3.090 55 D HA -0.192 4.448 4.640 0.000 0.000 0.215 55 D C -0.881 175.412 176.300 -0.011 0.000 1.140 55 D CA 0.882 54.856 54.000 -0.043 0.000 0.937 55 D CB -0.941 39.849 40.800 -0.016 0.000 1.108 55 D HN 0.381 nan 8.370 nan 0.000 0.420 56 D N 0.643 121.033 120.400 -0.018 0.000 2.350 56 D HA 0.311 4.951 4.640 0.000 0.000 0.249 56 D C -0.200 176.214 176.300 0.190 0.000 1.119 56 D CA 0.293 54.346 54.000 0.089 0.000 0.886 56 D CB 0.606 41.425 40.800 0.031 0.000 1.195 56 D HN 0.212 nan 8.370 nan 0.000 0.437 57 K N 2.618 123.142 120.400 0.207 0.000 2.318 57 K HA 0.403 4.723 4.320 0.000 0.000 0.249 57 K C -1.054 175.754 176.600 0.347 0.000 0.942 57 K CA -0.916 55.436 56.287 0.110 0.000 0.808 57 K CB 1.968 34.475 32.500 0.012 0.000 1.189 57 K HN 0.323 nan 8.250 nan 0.000 0.428 58 Y N 1.114 121.405 120.300 -0.015 0.000 2.391 58 Y HA 0.401 4.951 4.550 0.001 0.000 0.341 58 Y C -0.829 175.040 175.900 -0.052 0.000 0.965 58 Y CA -1.400 56.805 58.100 0.174 0.000 1.067 58 Y CB 1.209 39.937 38.460 0.446 0.000 1.199 58 Y HN 0.477 nan 8.280 nan 0.000 0.450 59 Y N 0.753 121.266 120.300 0.355 0.000 2.536 59 Y HA 0.294 4.845 4.550 0.001 0.000 0.347 59 Y C 0.296 176.269 175.900 0.122 0.000 1.000 59 Y CA -1.337 56.804 58.100 0.069 0.000 1.051 59 Y CB 1.481 39.965 38.460 0.040 0.000 1.259 59 Y HN 0.506 nan 8.280 nan 0.000 0.468 60 N N 3.247 121.976 118.700 0.048 0.000 2.420 60 N HA 0.135 4.875 4.740 0.000 0.000 0.262 60 N C -2.175 173.449 175.510 0.191 0.000 1.144 60 N CA -1.906 51.275 53.050 0.219 0.000 0.952 60 N CB 1.258 39.777 38.487 0.054 0.000 1.081 60 N HN 0.285 nan 8.380 nan 0.000 0.480 61 P HA -0.163 nan 4.420 nan 0.000 0.217 61 P C 1.093 178.443 177.300 0.083 0.000 1.158 61 P CA 1.625 64.800 63.100 0.126 0.000 0.887 61 P CB 0.164 31.932 31.700 0.113 0.000 0.792 62 S N -1.174 114.579 115.700 0.088 0.000 2.407 62 S HA -0.123 4.347 4.470 0.000 0.000 0.235 62 S C 1.389 176.015 174.600 0.043 0.000 1.036 62 S CA 1.085 59.323 58.200 0.063 0.000 1.013 62 S CB -0.553 62.691 63.200 0.072 0.000 0.820 62 S HN 0.059 nan 8.310 nan 0.000 0.476 63 L N 0.229 121.477 121.223 0.043 0.000 2.817 63 L HA 0.322 4.663 4.340 0.000 0.000 0.248 63 L C 1.762 178.618 176.870 -0.022 0.000 1.133 63 L CA 0.265 55.114 54.840 0.016 0.000 0.935 63 L CB -1.037 41.037 42.059 0.024 0.000 1.266 63 L HN 0.187 nan 8.230 nan 0.000 0.535 64 K N 1.502 121.891 120.400 -0.018 0.000 2.066 64 K HA -0.313 4.007 4.320 0.000 0.000 0.221 64 K C 2.007 178.458 176.600 -0.249 0.000 1.056 64 K CA 2.724 58.927 56.287 -0.140 0.000 0.950 64 K CB 0.042 32.502 32.500 -0.066 0.000 0.726 64 K HN 0.409 nan 8.250 nan 0.000 0.456 65 S N 0.071 115.687 115.700 -0.140 0.000 2.462 65 S HA -0.160 4.310 4.470 0.000 0.000 0.243 65 S C 1.589 176.115 174.600 -0.123 0.000 1.003 65 S CA 1.371 59.496 58.200 -0.125 0.000 0.970 65 S CB -0.295 62.863 63.200 -0.070 0.000 0.762 65 S HN 0.421 nan 8.310 nan 0.000 0.510 66 R N -0.135 120.297 120.500 -0.114 0.000 2.373 66 R HA 0.441 4.782 4.340 0.000 0.000 0.221 66 R C -0.283 175.955 176.300 -0.103 0.000 0.893 66 R CA -0.068 55.977 56.100 -0.091 0.000 1.049 66 R CB 0.206 30.473 30.300 -0.055 0.000 1.119 66 R HN 0.356 nan 8.270 nan 0.000 0.535 67 L N 0.613 121.752 121.223 -0.140 0.000 2.334 67 L HA 0.508 4.848 4.340 0.000 0.000 0.275 67 L C -0.325 176.489 176.870 -0.093 0.000 1.036 67 L CA -0.554 54.249 54.840 -0.061 0.000 0.807 67 L CB 2.047 44.182 42.059 0.128 0.000 1.231 67 L HN -0.167 nan 8.230 nan 0.000 0.438 68 T N 3.262 117.889 114.554 0.121 0.000 3.011 68 T HA 0.497 4.847 4.350 0.000 0.000 0.303 68 T C -0.801 174.045 174.700 0.244 0.000 0.997 68 T CA -0.281 61.945 62.100 0.210 0.000 1.007 68 T CB 1.729 70.631 68.868 0.058 0.000 1.017 68 T HN 0.428 nan 8.240 nan 0.000 0.443 69 I N 3.439 124.195 120.570 0.310 0.000 2.474 69 I HA 0.737 4.907 4.170 0.000 0.000 0.294 69 I C -0.307 175.886 176.117 0.127 0.000 1.005 69 I CA -0.200 61.175 61.300 0.125 0.000 1.113 69 I CB 1.203 39.173 38.000 -0.049 0.000 1.289 69 I HN 0.819 nan 8.210 nan 0.000 0.436 70 S N 6.213 122.005 115.700 0.153 0.000 2.685 70 S HA 0.707 5.177 4.470 0.000 0.000 0.282 70 S C -1.246 173.441 174.600 0.146 0.000 1.159 70 S CA -0.949 57.347 58.200 0.159 0.000 0.833 70 S CB 2.136 65.459 63.200 0.206 0.000 1.151 70 S HN 0.718 nan 8.310 nan 0.000 0.485 71 K N -0.296 120.177 120.400 0.121 0.000 2.502 71 K HA 0.695 5.015 4.320 0.000 0.000 0.257 71 K C -2.214 174.444 176.600 0.096 0.000 0.938 71 K CA -0.669 55.648 56.287 0.051 0.000 0.819 71 K CB 2.076 34.597 32.500 0.034 0.000 1.333 71 K HN 0.484 nan 8.250 nan 0.000 0.434 72 D N 1.947 122.373 120.400 0.044 0.000 2.358 72 D HA 0.187 4.827 4.640 0.000 0.000 0.253 72 D C 0.050 176.360 176.300 0.017 0.000 1.288 72 D CA -0.420 53.632 54.000 0.087 0.000 0.950 72 D CB 1.704 42.629 40.800 0.208 0.000 1.197 72 D HN 0.611 nan 8.370 nan 0.000 0.550 73 T N 0.388 114.965 114.554 0.037 0.000 2.803 73 T HA -0.155 4.195 4.350 0.000 0.000 0.269 73 T C 1.771 176.458 174.700 -0.022 0.000 1.052 73 T CA 1.658 63.771 62.100 0.022 0.000 1.136 73 T CB -0.018 68.884 68.868 0.056 0.000 0.864 73 T HN 0.460 nan 8.240 nan 0.000 0.467 74 S N 0.509 116.207 115.700 -0.004 0.000 2.607 74 S HA 0.125 4.595 4.470 0.000 0.000 0.224 74 S C 1.608 176.185 174.600 -0.039 0.000 0.969 74 S CA 0.177 58.368 58.200 -0.015 0.000 0.927 74 S CB -0.086 63.118 63.200 0.007 0.000 0.772 74 S HN 0.438 nan 8.310 nan 0.000 0.533 75 R N -0.096 120.364 120.500 -0.066 0.000 2.544 75 R HA 0.260 4.601 4.340 0.000 0.000 0.303 75 R C -0.544 175.604 176.300 -0.253 0.000 0.939 75 R CA -0.096 55.947 56.100 -0.095 0.000 1.102 75 R CB 0.295 30.600 30.300 0.008 0.000 1.440 75 R HN 0.216 nan 8.270 nan 0.000 0.532 76 N N 2.339 120.825 118.700 -0.356 0.000 2.738 76 N HA -0.174 4.566 4.740 0.000 0.000 0.249 76 N C -1.244 173.632 175.510 -1.057 0.000 1.047 76 N CA 1.169 53.711 53.050 -0.846 0.000 0.707 76 N CB -0.836 37.053 38.487 -0.996 0.000 0.937 76 N HN 0.442 nan 8.380 nan 0.000 0.545 77 Q N -1.046 118.425 119.800 -0.548 0.000 2.389 77 Q HA 0.702 5.042 4.340 0.000 0.000 0.277 77 Q C -0.773 174.881 176.000 -0.578 0.000 1.082 77 Q CA -0.796 54.679 55.803 -0.546 0.000 0.810 77 Q CB 2.719 31.072 28.738 -0.641 0.000 1.374 77 Q HN 0.027 nan 8.270 nan 0.000 0.422 78 V N 2.178 121.834 119.914 -0.430 0.000 2.628 78 V HA 0.603 4.723 4.120 0.000 0.000 0.306 78 V C -1.155 174.732 176.094 -0.344 0.000 1.045 78 V CA -0.513 61.623 62.300 -0.274 0.000 0.905 78 V CB 1.113 32.927 31.823 -0.016 0.000 0.997 78 V HN 0.553 nan 8.190 nan 0.000 0.436 79 F N 4.065 124.149 119.950 0.223 0.000 2.577 79 F HA 0.798 5.325 4.527 0.001 0.000 0.318 79 F C -0.390 175.427 175.800 0.027 0.000 1.065 79 F CA -0.991 57.092 58.000 0.138 0.000 0.929 79 F CB 1.875 40.903 39.000 0.046 0.000 1.237 79 F HN 0.285 nan 8.300 nan 0.000 0.468 80 L N 2.299 123.501 121.223 -0.034 0.000 2.410 80 L HA 0.624 4.964 4.340 0.000 0.000 0.270 80 L C -1.229 175.486 176.870 -0.259 0.000 0.983 80 L CA -0.391 54.267 54.840 -0.304 0.000 0.822 80 L CB 1.851 43.337 42.059 -0.955 0.000 1.285 80 L HN 0.615 nan 8.230 nan 0.000 0.409 81 K N 2.854 123.161 120.400 -0.155 0.000 2.318 81 K HA 0.908 5.228 4.320 0.000 0.000 0.249 81 K C -1.885 174.632 176.600 -0.139 0.000 0.942 81 K CA -0.783 55.418 56.287 -0.143 0.000 0.808 81 K CB 2.226 34.676 32.500 -0.084 0.000 1.189 81 K HN 0.458 nan 8.250 nan 0.000 0.428 82 V N 1.761 121.659 119.914 -0.026 0.000 2.851 82 V HA 0.492 4.613 4.120 0.000 0.000 0.290 82 V C -1.386 174.708 176.094 0.001 0.000 1.330 82 V CA -0.729 61.561 62.300 -0.016 0.000 0.944 82 V CB 1.804 33.610 31.823 -0.028 0.000 1.090 82 V HN 0.958 nan 8.190 nan 0.000 0.436 83 A N 2.929 125.758 122.820 0.016 0.000 2.313 83 A HA 0.786 5.106 4.320 0.000 0.000 0.323 83 A C 1.175 178.782 177.584 0.038 0.000 1.133 83 A CA 0.248 52.298 52.037 0.023 0.000 0.847 83 A CB 1.544 20.558 19.000 0.023 0.000 1.308 83 A HN 1.155 nan 8.150 nan 0.000 0.475 84 T N -1.344 113.233 114.554 0.038 0.000 2.821 84 T HA -0.063 4.288 4.350 0.000 0.000 0.267 84 T C 1.844 176.580 174.700 0.059 0.000 1.046 84 T CA 1.671 63.801 62.100 0.050 0.000 1.139 84 T CB -0.632 68.261 68.868 0.042 0.000 0.871 84 T HN 1.089 nan 8.240 nan 0.000 0.454 85 A N 2.470 125.322 122.820 0.052 0.000 1.986 85 A HA -0.162 4.158 4.320 0.000 0.000 0.220 85 A C 1.879 179.507 177.584 0.073 0.000 1.171 85 A CA 1.898 53.968 52.037 0.056 0.000 0.640 85 A CB -0.971 18.057 19.000 0.047 0.000 0.811 85 A HN 0.561 nan 8.150 nan 0.000 0.451 86 D N -0.470 119.982 120.400 0.086 0.000 2.378 86 D HA 0.027 4.667 4.640 0.000 0.000 0.222 86 D C 0.288 176.691 176.300 0.172 0.000 0.980 86 D CA 0.749 54.829 54.000 0.132 0.000 0.907 86 D CB -0.351 40.521 40.800 0.121 0.000 0.899 86 D HN 0.257 nan 8.370 nan 0.000 0.527 87 T N 1.102 115.733 114.554 0.128 0.000 2.829 87 T HA 0.444 4.794 4.350 0.000 0.000 0.293 87 T C 0.168 174.940 174.700 0.121 0.000 0.970 87 T CA 0.160 62.343 62.100 0.137 0.000 1.168 87 T CB 0.557 69.492 68.868 0.111 0.000 0.911 87 T HN 0.190 nan 8.240 nan 0.000 0.535 88 A N 3.488 126.398 122.820 0.150 0.000 2.457 88 A HA 0.704 5.025 4.320 0.000 0.000 0.305 88 A C -0.619 176.993 177.584 0.047 0.000 1.110 88 A CA -0.974 51.088 52.037 0.041 0.000 0.616 88 A CB 0.847 19.786 19.000 -0.102 0.000 1.371 88 A HN 0.540 nan 8.150 nan 0.000 0.525 89 T N 0.962 115.468 114.554 -0.080 0.000 2.794 89 T HA 0.620 4.971 4.350 0.000 0.000 0.280 89 T C -1.480 173.052 174.700 -0.279 0.000 0.987 89 T CA 0.260 62.302 62.100 -0.097 0.000 0.993 89 T CB 0.343 69.141 68.868 -0.116 0.000 0.939 89 T HN 0.339 nan 8.240 nan 0.000 0.449 90 Y N 2.058 122.304 120.300 -0.091 0.000 2.330 90 Y HA 0.547 5.097 4.550 0.000 0.000 0.336 90 Y C -0.382 175.527 175.900 0.015 0.000 1.036 90 Y CA -0.870 57.292 58.100 0.102 0.000 1.125 90 Y CB 0.955 39.546 38.460 0.219 0.000 1.194 90 Y HN 0.581 nan 8.280 nan 0.000 0.469 91 Y N 1.355 121.909 120.300 0.424 0.000 2.524 91 Y HA 0.631 5.181 4.550 0.000 0.000 0.344 91 Y C -0.214 175.601 175.900 -0.141 0.000 1.012 91 Y CA -1.358 56.862 58.100 0.200 0.000 1.068 91 Y CB 1.724 40.353 38.460 0.281 0.000 1.249 91 Y HN 0.702 nan 8.280 nan 0.000 0.468 92 c N 0.582 118.969 118.600 -0.355 0.000 2.626 92 c HA 1.034 5.604 4.570 0.000 0.000 0.310 92 c C -0.520 173.244 174.090 -0.542 0.000 1.191 92 c CA -0.860 54.930 56.329 -0.898 0.000 1.517 92 c CB 0.470 42.057 42.510 -1.537 0.000 2.102 92 c HN 1.082 nan 8.230 nan 0.000 0.479 93 A N 3.064 125.506 122.820 -0.629 0.000 2.549 93 A HA 0.918 5.238 4.320 0.000 0.000 0.297 93 A C -0.468 176.839 177.584 -0.462 0.000 1.061 93 A CA -0.825 50.827 52.037 -0.643 0.000 0.690 93 A CB 1.197 19.367 19.000 -1.383 0.000 1.287 93 A HN 1.251 nan 8.150 nan 0.000 0.402 94 R N 1.147 121.437 120.500 -0.350 0.000 2.543 94 R HA 0.652 4.992 4.340 0.000 0.000 0.268 94 R C 0.074 176.237 176.300 -0.230 0.000 1.067 94 R CA -0.718 55.190 56.100 -0.319 0.000 1.142 94 R CB 0.758 30.758 30.300 -0.499 0.000 1.110 94 R HN 0.618 nan 8.270 nan 0.000 0.549 95 R N 1.543 121.938 120.500 -0.175 0.000 2.340 95 R HA 0.214 4.555 4.340 0.000 0.000 0.300 95 R C -0.825 175.421 176.300 -0.090 0.000 1.069 95 R CA 0.106 56.146 56.100 -0.099 0.000 0.984 95 R CB 0.902 31.183 30.300 -0.033 0.000 1.003 95 R HN 0.818 nan 8.270 nan 0.000 0.459 96 A N 7.286 130.102 122.820 -0.006 0.000 2.566 96 A HA 0.127 4.447 4.320 0.000 0.000 0.245 96 A C -1.554 176.042 177.584 0.020 0.000 1.056 96 A CA -0.902 51.189 52.037 0.090 0.000 0.757 96 A CB -0.074 19.057 19.000 0.217 0.000 0.979 96 A HN 0.651 nan 8.150 nan 0.000 0.508 97 P HA 0.045 nan 4.420 nan 0.000 0.286 97 P C -0.836 176.068 177.300 -0.660 0.000 1.577 97 P CA 0.631 63.464 63.100 -0.445 0.000 0.805 97 P CB -0.644 30.739 31.700 -0.528 0.000 1.706 98 F N -1.440 118.493 119.950 -0.027 0.000 2.520 98 F HA 0.250 4.778 4.527 0.000 0.000 0.322 98 F C 1.067 176.886 175.800 0.031 0.000 1.103 98 F CA -1.527 56.480 58.000 0.013 0.000 0.926 98 F CB 0.822 39.833 39.000 0.019 0.000 1.154 98 F HN -0.209 nan 8.300 nan 0.000 0.453 99 Y N 3.484 123.845 120.300 0.102 0.000 3.512 99 Y HA 0.070 4.620 4.550 0.001 0.000 0.367 99 Y C -0.162 175.772 175.900 0.055 0.000 0.932 99 Y CA -0.010 58.112 58.100 0.038 0.000 2.099 99 Y CB -0.708 37.769 38.460 0.029 0.000 2.392 99 Y HN 0.388 nan 8.280 nan 0.000 0.399 100 M N 2.539 122.171 119.600 0.052 0.000 2.206 100 M HA 0.129 4.609 4.480 0.000 0.000 0.353 100 M C 0.838 177.249 176.300 0.185 0.000 1.242 100 M CA -0.384 54.927 55.300 0.018 0.000 1.179 100 M CB 0.659 33.171 32.600 -0.145 0.000 1.374 100 M HN 0.383 nan 8.290 nan 0.000 0.427 101 D N 1.956 122.419 120.400 0.106 0.000 2.103 101 D HA -0.140 4.500 4.640 0.000 0.000 0.199 101 D C -0.168 176.154 176.300 0.037 0.000 0.978 101 D CA 1.511 55.566 54.000 0.091 0.000 0.829 101 D CB -0.139 40.727 40.800 0.110 0.000 0.981 101 D HN 0.372 nan 8.370 nan 0.000 0.464 102 Y N -0.840 119.501 120.300 0.067 0.000 2.341 102 Y HA 0.422 4.972 4.550 0.001 0.000 0.337 102 Y C -0.475 175.501 175.900 0.127 0.000 1.014 102 Y CA -1.018 57.151 58.100 0.116 0.000 1.111 102 Y CB 1.175 39.629 38.460 -0.009 0.000 1.194 102 Y HN -0.127 nan 8.280 nan 0.000 0.462 103 W N 1.046 122.380 121.300 0.057 0.000 2.781 103 W HA 0.700 5.360 4.660 0.000 0.000 0.345 103 W C 0.290 176.874 176.519 0.109 0.000 1.085 103 W CA -1.402 55.969 57.345 0.043 0.000 1.198 103 W CB 1.333 30.772 29.460 -0.035 0.000 1.423 103 W HN 0.661 nan 8.180 nan 0.000 0.532 104 G N 0.243 109.251 108.800 0.346 0.000 2.547 104 G HA2 0.303 4.263 3.960 0.000 0.000 0.291 104 G HA3 0.303 4.263 3.960 0.000 0.000 0.291 104 G C 0.548 175.676 174.900 0.380 0.000 1.211 104 G CA -0.462 44.806 45.100 0.280 0.000 0.950 104 G HN 0.620 nan 8.290 nan 0.000 0.504 105 Q N -0.621 119.340 119.800 0.268 0.000 2.224 105 Q HA 0.283 4.624 4.340 0.000 0.000 0.203 105 Q C 1.045 177.194 176.000 0.249 0.000 0.970 105 Q CA 0.746 56.707 55.803 0.263 0.000 0.865 105 Q CB -0.176 28.655 28.738 0.154 0.000 0.922 105 Q HN 1.522 nan 8.270 nan 0.000 0.445 106 G N -0.109 108.744 108.800 0.089 0.000 2.663 106 G HA2 -0.136 3.825 3.960 0.000 0.000 0.686 106 G HA3 -0.136 3.825 3.960 0.000 0.000 0.686 106 G C -1.000 173.836 174.900 -0.106 0.000 1.246 106 G CA -0.245 44.685 45.100 -0.283 0.000 0.795 106 G HN 0.245 nan 8.290 nan 0.000 0.627 107 T N 0.290 114.808 114.554 -0.060 0.000 2.879 107 T HA 0.736 5.086 4.350 0.000 0.000 0.290 107 T C 0.541 175.280 174.700 0.065 0.000 0.993 107 T CA 0.642 62.766 62.100 0.040 0.000 0.975 107 T CB 0.859 69.790 68.868 0.105 0.000 0.981 107 T HN 1.786 nan 8.240 nan 0.000 0.439 108 T N 1.897 116.480 114.554 0.048 0.000 2.780 108 T HA 0.613 4.963 4.350 0.000 0.000 0.294 108 T C 0.217 174.976 174.700 0.098 0.000 0.949 108 T CA -0.693 61.451 62.100 0.073 0.000 1.074 108 T CB 0.658 69.547 68.868 0.035 0.000 0.910 108 T HN 0.694 nan 8.240 nan 0.000 0.501 109 V N 1.027 121.032 119.914 0.152 0.000 2.495 109 V HA 0.784 4.904 4.120 0.000 0.000 0.298 109 V C -0.317 175.854 176.094 0.129 0.000 1.031 109 V CA -0.685 61.686 62.300 0.117 0.000 0.871 109 V CB 1.551 33.418 31.823 0.073 0.000 0.988 109 V HN 0.986 nan 8.190 nan 0.000 0.432 110 T N 4.505 119.128 114.554 0.115 0.000 2.771 110 T HA 0.586 4.937 4.350 0.000 0.000 0.281 110 T C -0.222 174.562 174.700 0.140 0.000 0.982 110 T CA -0.398 61.784 62.100 0.137 0.000 0.978 110 T CB 1.477 70.438 68.868 0.155 0.000 0.930 110 T HN 0.701 nan 8.240 nan 0.000 0.447 111 V N 3.556 123.546 119.914 0.126 0.000 2.304 111 V HA 0.671 4.792 4.120 0.000 0.000 0.269 111 V C 0.123 176.282 176.094 0.109 0.000 1.036 111 V CA -0.210 62.148 62.300 0.097 0.000 0.840 111 V CB 0.631 32.497 31.823 0.071 0.000 1.036 111 V HN 0.999 nan 8.190 nan 0.000 0.466 112 S N 3.717 119.486 115.700 0.115 0.000 2.565 112 S HA 0.554 5.024 4.470 0.000 0.000 0.269 112 S C -0.456 174.145 174.600 0.001 0.000 1.153 112 S CA -0.248 58.009 58.200 0.095 0.000 0.835 112 S CB 2.266 65.617 63.200 0.252 0.000 1.122 112 S HN 0.757 nan 8.310 nan 0.000 0.462 113 S N 2.025 117.689 115.700 -0.059 0.000 2.457 113 S HA 0.822 5.293 4.470 0.000 0.000 0.216 113 S C 0.132 174.611 174.600 -0.202 0.000 1.392 113 S CA -0.093 58.044 58.200 -0.106 0.000 1.102 113 S CB 0.350 63.509 63.200 -0.069 0.000 1.114 113 S HN 1.175 nan 8.310 nan 0.000 0.484 114 A N 2.405 125.008 122.820 -0.361 0.000 3.886 114 A HA 1.008 5.328 4.320 0.000 0.000 0.217 114 A C -1.063 176.229 177.584 -0.488 0.000 0.876 114 A CA -1.007 50.700 52.037 -0.550 0.000 0.726 114 A CB 1.120 19.445 19.000 -1.125 0.000 1.479 114 A HN 0.833 nan 8.150 nan 0.000 0.792 115 K N -1.293 118.764 120.400 -0.571 0.000 2.610 115 K HA 0.404 4.724 4.320 0.000 0.000 0.267 115 K C -1.341 175.190 176.600 -0.114 0.000 0.943 115 K CA -0.416 55.713 56.287 -0.264 0.000 0.862 115 K CB 0.631 33.048 32.500 -0.138 0.000 1.376 115 K HN 0.304 nan 8.250 nan 0.000 0.412 116 T N 2.721 117.308 114.554 0.056 0.000 3.042 116 T HA -0.019 4.331 4.350 0.000 0.000 0.220 116 T C -0.291 174.545 174.700 0.226 0.000 1.051 116 T CA 0.551 62.794 62.100 0.237 0.000 2.347 116 T CB -1.052 67.940 68.868 0.206 0.000 1.061 116 T HN 0.490 nan 8.240 nan 0.000 0.540 117 T N 5.630 120.321 114.554 0.228 0.000 2.729 117 T HA 0.273 4.623 4.350 0.000 0.000 0.296 117 T C -1.925 172.843 174.700 0.114 0.000 0.928 117 T CA -1.349 60.838 62.100 0.145 0.000 1.045 117 T CB 0.924 69.858 68.868 0.110 0.000 0.902 117 T HN 0.207 nan 8.240 nan 0.000 0.500 143 L N 6.167 127.432 121.223 0.070 0.000 2.408 143 L HA 0.955 5.296 4.340 0.000 0.000 0.268 143 L C -0.656 176.237 176.870 0.037 0.000 0.986 143 L CA -0.105 54.770 54.840 0.058 0.000 0.820 143 L CB 1.992 44.079 42.059 0.046 0.000 1.303 143 L HN 0.588 nan 8.230 nan 0.000 0.411 148 F N 1.910 122.046 119.950 0.309 0.000 2.704 148 F HA 0.700 5.227 4.527 0.000 0.000 0.312 148 F C -3.150 172.997 175.800 0.577 0.000 1.108 148 F CA -1.809 56.410 58.000 0.364 0.000 1.005 148 F CB 2.188 41.239 39.000 0.086 0.000 1.277 148 F HN 0.426 nan 8.300 nan 0.000 0.445 149 P HA 0.342 nan 4.420 nan 0.000 0.289 149 P C -1.331 176.076 177.300 0.179 0.000 1.300 149 P CA -0.504 62.669 63.100 0.122 0.000 0.828 149 P CB 1.008 32.799 31.700 0.151 0.000 1.235 150 E N 0.634 120.646 120.200 -0.313 0.000 2.390 150 E HA 0.206 4.556 4.350 0.000 0.000 0.261 150 E C -1.679 174.865 176.600 -0.092 0.000 1.076 150 E CA -1.461 54.766 56.400 -0.288 0.000 0.905 150 E CB -0.060 29.153 29.700 -0.811 0.000 0.984 150 E HN 0.325 nan 8.360 nan 0.000 0.427 151 P HA 0.272 nan 4.420 nan 0.000 0.323 151 P C -1.104 176.273 177.300 0.129 0.000 1.309 151 P CA -0.442 62.674 63.100 0.027 0.000 0.739 151 P CB 0.790 32.478 31.700 -0.019 0.000 1.454 152 V N -2.799 117.130 119.914 0.025 0.000 3.236 152 V HA 0.444 4.564 4.120 0.000 0.000 0.287 152 V C -1.706 174.353 176.094 -0.058 0.000 1.491 152 V CA -0.296 61.955 62.300 -0.081 0.000 1.037 152 V CB 2.063 33.664 31.823 -0.371 0.000 1.160 152 V HN 0.699 nan 8.190 nan 0.000 0.453 153 T N 3.517 118.026 114.554 -0.074 0.000 3.066 153 T HA 0.586 4.936 4.350 0.000 0.000 0.318 153 T C -0.643 174.009 174.700 -0.080 0.000 0.979 153 T CA -0.229 61.839 62.100 -0.053 0.000 1.025 153 T CB 1.276 70.120 68.868 -0.040 0.000 1.002 153 T HN 0.616 nan 8.240 nan 0.000 0.453 162 S N -0.423 115.305 115.700 0.046 0.000 3.350 162 S HA -0.118 4.352 4.470 0.000 0.000 0.341 162 S C 0.707 175.334 174.600 0.046 0.000 1.176 162 S CA 1.345 59.562 58.200 0.028 0.000 0.972 162 S CB -1.566 61.644 63.200 0.017 0.000 0.953 162 S HN 1.155 nan 8.310 nan 0.000 0.565 167 S N 1.815 117.509 115.700 -0.010 0.000 2.580 167 S HA 0.555 5.026 4.470 0.000 0.000 0.266 167 S C 0.977 175.567 174.600 -0.017 0.000 1.354 167 S CA 0.363 58.554 58.200 -0.014 0.000 1.008 167 S CB -0.056 63.137 63.200 -0.010 0.000 0.898 167 S HN 1.792 nan 8.310 nan 0.000 0.555 172 H N 2.401 121.465 119.070 -0.010 0.000 2.418 172 H HA 0.276 4.832 4.556 0.001 0.000 0.238 172 H C -0.305 175.046 175.328 0.039 0.000 1.403 172 H CA -0.387 55.610 56.048 -0.085 0.000 1.419 172 H CB 1.485 31.182 29.762 -0.108 0.000 1.463 172 H HN 0.563 nan 8.280 nan 0.000 0.515 173 T N 3.679 118.280 114.554 0.079 0.000 2.738 173 T HA 0.094 4.444 4.350 0.000 0.000 0.293 173 T C 0.428 175.168 174.700 0.067 0.000 0.913 173 T CA -0.104 62.110 62.100 0.189 0.000 1.103 173 T CB -0.279 68.673 68.868 0.141 0.000 0.880 173 T HN 0.167 nan 8.240 nan 0.000 0.526 174 F N 4.983 124.999 119.950 0.110 0.000 2.403 174 F HA 0.369 4.896 4.527 0.001 0.000 0.320 174 F C -1.319 174.525 175.800 0.072 0.000 1.176 174 F CA -2.196 55.857 58.000 0.089 0.000 1.206 174 F CB 0.068 39.127 39.000 0.098 0.000 1.235 174 F HN 0.333 nan 8.300 nan 0.000 0.565 175 P HA 0.271 nan 4.420 nan 0.000 0.280 175 P C -1.168 176.231 177.300 0.164 0.000 1.244 175 P CA -0.346 62.840 63.100 0.144 0.000 0.784 175 P CB 1.074 32.836 31.700 0.104 0.000 0.913 176 A N 3.326 126.221 122.820 0.125 0.000 2.425 176 A HA 0.430 4.751 4.320 0.000 0.000 0.242 176 A C 0.026 177.682 177.584 0.121 0.000 1.077 176 A CA -0.048 52.069 52.037 0.133 0.000 0.781 176 A CB 0.018 19.073 19.000 0.091 0.000 1.020 176 A HN 0.417 nan 8.150 nan 0.000 0.494 177 V N 2.061 122.055 119.914 0.133 0.000 2.876 177 V HA 0.510 4.630 4.120 0.000 0.000 0.312 177 V C -0.295 175.863 176.094 0.106 0.000 1.085 177 V CA -0.594 61.773 62.300 0.111 0.000 0.945 177 V CB 1.692 33.564 31.823 0.081 0.000 1.017 177 V HN 0.930 nan 8.190 nan 0.000 0.428 178 L N 0.801 122.067 121.223 0.073 0.000 2.287 178 L HA 0.680 5.020 4.340 0.000 0.000 0.287 178 L C 0.348 177.201 176.870 -0.028 0.000 1.022 178 L CA -0.272 54.553 54.840 -0.025 0.000 0.814 178 L CB 1.374 43.354 42.059 -0.132 0.000 1.217 178 L HN 0.610 nan 8.230 nan 0.000 0.420 179 Q N 2.201 121.978 119.800 -0.037 0.000 2.969 179 Q HA 0.294 4.634 4.340 0.000 0.000 0.324 179 Q C 0.304 176.283 176.000 -0.036 0.000 1.146 179 Q CA 0.029 55.819 55.803 -0.022 0.000 0.399 179 Q CB 0.512 29.243 28.738 -0.012 0.000 5.481 179 Q HN 0.907 nan 8.270 nan 0.000 0.323 184 L N 0.859 121.989 121.223 -0.156 0.000 2.388 184 L HA 0.451 4.791 4.340 0.000 0.000 0.264 184 L C -1.179 175.483 176.870 -0.346 0.000 0.998 184 L CA -0.671 54.062 54.840 -0.179 0.000 0.817 184 L CB 1.645 43.676 42.059 -0.047 0.000 1.338 184 L HN -0.160 nan 8.230 nan 0.000 0.414 185 Y N 0.714 120.796 120.300 -0.364 0.000 2.320 185 Y HA 0.717 5.267 4.550 0.000 0.000 0.324 185 Y C 0.232 175.904 175.900 -0.379 0.000 1.190 185 Y CA -0.586 57.171 58.100 -0.572 0.000 1.215 185 Y CB 1.790 39.521 38.460 -1.215 0.000 1.221 185 Y HN 0.419 nan 8.280 nan 0.000 0.486 186 T N 4.258 118.875 114.554 0.106 0.000 3.295 186 T HA 0.537 4.887 4.350 0.000 0.000 0.331 186 T C -1.260 173.575 174.700 0.225 0.000 1.142 186 T CA -0.737 61.509 62.100 0.243 0.000 1.078 186 T CB 0.875 69.827 68.868 0.139 0.000 1.150 186 T HN 0.504 nan 8.240 nan 0.000 0.465 187 L N 0.323 121.703 121.223 0.261 0.000 2.171 187 L HA 1.086 5.426 4.340 0.000 0.000 0.253 187 L C -0.547 176.418 176.870 0.158 0.000 1.054 187 L CA -0.856 54.108 54.840 0.207 0.000 0.927 187 L CB 1.122 43.327 42.059 0.243 0.000 1.513 187 L HN 0.511 nan 8.230 nan 0.000 0.471 188 S N -0.886 114.924 115.700 0.183 0.000 2.564 188 S HA 0.748 5.218 4.470 0.000 0.000 0.274 188 S C -0.998 173.813 174.600 0.352 0.000 1.124 188 S CA -0.587 57.708 58.200 0.158 0.000 0.869 188 S CB 1.511 64.678 63.200 -0.054 0.000 1.105 188 S HN 0.821 nan 8.310 nan 0.000 0.472 189 S N 2.102 118.021 115.700 0.365 0.000 2.721 189 S HA 0.548 5.018 4.470 0.000 0.000 0.264 189 S C -0.496 174.425 174.600 0.535 0.000 1.161 189 S CA -0.581 57.927 58.200 0.514 0.000 1.113 189 S CB 0.095 63.603 63.200 0.513 0.000 1.079 189 S HN 0.821 nan 8.310 nan 0.000 0.479 190 S N 3.052 118.997 115.700 0.409 0.000 2.616 190 S HA 0.866 5.336 4.470 0.000 0.000 0.277 190 S C -0.341 174.213 174.600 -0.076 0.000 1.234 190 S CA -0.694 57.606 58.200 0.168 0.000 1.028 190 S CB 1.704 65.008 63.200 0.174 0.000 0.988 190 S HN 0.872 nan 8.310 nan 0.000 0.522 191 V N 1.353 121.070 119.914 -0.328 0.000 2.888 191 V HA 0.787 4.907 4.120 0.000 0.000 0.309 191 V C -0.830 175.091 176.094 -0.287 0.000 1.114 191 V CA -0.023 62.009 62.300 -0.446 0.000 0.940 191 V CB 2.203 33.414 31.823 -1.021 0.000 1.021 191 V HN 1.250 nan 8.190 nan 0.000 0.426 209 N N 1.363 119.835 118.700 -0.381 0.000 2.406 209 N HA 0.410 5.150 4.740 0.000 0.000 0.265 209 N C -0.196 175.177 175.510 -0.229 0.000 1.203 209 N CA -0.077 52.838 53.050 -0.224 0.000 0.945 209 N CB 0.818 39.226 38.487 -0.133 0.000 1.165 209 N HN 0.674 nan 8.380 nan 0.000 0.485 210 V N 1.248 121.042 119.914 -0.201 0.000 2.370 210 V HA 0.713 4.833 4.120 0.000 0.000 0.283 210 V C 0.475 176.499 176.094 -0.116 0.000 1.023 210 V CA -0.778 61.417 62.300 -0.175 0.000 0.857 210 V CB 0.797 32.507 31.823 -0.188 0.000 0.985 210 V HN 0.759 nan 8.190 nan 0.000 0.443 211 A N 3.499 126.264 122.820 -0.091 0.000 2.284 211 A HA 0.853 5.174 4.320 0.000 0.000 0.317 211 A C -0.266 177.323 177.584 0.009 0.000 1.120 211 A CA -0.461 51.551 52.037 -0.041 0.000 0.900 211 A CB 1.274 20.251 19.000 -0.038 0.000 1.319 211 A HN 0.973 nan 8.150 nan 0.000 0.494 212 H N 0.452 119.469 119.070 -0.088 0.000 2.965 212 H HA 0.138 4.694 4.556 0.001 0.000 0.280 212 H C -2.360 172.961 175.328 -0.011 0.000 1.463 212 H CA -0.809 55.196 56.048 -0.072 0.000 1.531 212 H CB 1.241 30.949 29.762 -0.090 0.000 2.058 212 H HN 0.442 nan 8.280 nan 0.000 0.677 213 P HA -0.270 nan 4.420 nan 0.000 0.220 213 P C 1.391 178.595 177.300 -0.160 0.000 1.155 213 P CA 2.199 65.216 63.100 -0.138 0.000 0.880 213 P CB 0.125 31.759 31.700 -0.109 0.000 0.790 214 A N 0.531 123.163 122.820 -0.313 0.000 1.858 214 A HA -0.144 4.176 4.320 0.000 0.000 0.216 214 A C 2.101 179.661 177.584 -0.041 0.000 1.190 214 A CA 2.564 54.497 52.037 -0.174 0.000 0.617 214 A CB -1.313 17.581 19.000 -0.177 0.000 0.827 214 A HN 0.421 nan 8.150 nan 0.000 0.443 215 S N -1.564 114.155 115.700 0.030 0.000 2.573 215 S HA 0.351 4.821 4.470 0.000 0.000 0.244 215 S C 0.444 175.114 174.600 0.115 0.000 0.984 215 S CA 0.546 58.839 58.200 0.156 0.000 1.001 215 S CB -0.220 63.152 63.200 0.286 0.000 0.788 215 S HN 0.623 nan 8.310 nan 0.000 0.456 216 S N 1.307 117.036 115.700 0.049 0.000 3.309 216 S HA -0.171 4.299 4.470 0.000 0.000 0.373 216 S C 0.571 175.200 174.600 0.048 0.000 1.083 216 S CA 1.220 59.439 58.200 0.032 0.000 1.059 216 S CB -2.204 61.009 63.200 0.022 0.000 0.901 216 S HN 0.839 nan 8.310 nan 0.000 0.505 217 T N 1.580 116.189 114.554 0.091 0.000 2.898 217 T HA 0.381 4.731 4.350 0.000 0.000 0.301 217 T C 0.560 175.277 174.700 0.028 0.000 1.049 217 T CA -0.126 62.013 62.100 0.066 0.000 1.095 217 T CB 0.898 69.817 68.868 0.086 0.000 0.976 217 T HN 0.340 nan 8.240 nan 0.000 0.539 218 K N 1.726 122.127 120.400 0.000 0.000 3.218 218 K HA 0.282 4.602 4.320 0.000 0.000 0.187 218 K C -1.291 175.288 176.600 -0.035 0.000 1.186 218 K CA -0.213 56.063 56.287 -0.020 0.000 0.827 218 K CB 0.409 32.901 32.500 -0.013 0.000 1.083 218 K HN 0.374 nan 8.250 nan 0.000 0.583 219 V N 2.790 122.673 119.914 -0.052 0.000 2.341 219 V HA 0.032 4.153 4.120 0.000 0.000 0.248 219 V C 0.570 176.615 176.094 -0.082 0.000 1.107 219 V CA 0.107 62.370 62.300 -0.063 0.000 1.069 219 V CB 0.590 32.369 31.823 -0.074 0.000 1.177 219 V HN 0.525 nan 8.190 nan 0.000 0.492 220 D N 3.548 123.910 120.400 -0.065 0.000 2.395 220 D HA 0.033 4.673 4.640 0.000 0.000 0.250 220 D C 1.200 177.456 176.300 -0.072 0.000 1.203 220 D CA -0.035 53.922 54.000 -0.070 0.000 0.872 220 D CB 0.178 40.951 40.800 -0.044 0.000 0.941 220 D HN 0.357 nan 8.370 nan 0.000 0.504 221 K N 0.000 120.349 120.400 -0.085 0.000 2.780 221 K HA 0.000 4.320 4.320 0.000 0.000 0.191 221 K CA 0.000 56.244 56.287 -0.071 0.000 0.838 221 K CB 0.000 32.440 32.500 -0.100 0.000 1.064 221 K HN 0.000 nan 8.250 nan 0.000 0.543