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 1a21_1_B DATA FIRST_RESID 4 DATA SEQUENCE TGRAYNLTWK STNFKTILEW EPKSIDHVYT VQISTRLENW KSKcFLTAET DATA SEQUENCE EcDLTDEVVK DVGQTYMARV LSYPAXXXNT TGFPEEPPFR NSPEFTPYLD DATA SEQUENCE TNLGQPTIQS FEQVGTKLNV TVQDARTLVR RNGTFLSLRA VFGKDLNYTL DATA SEQUENCE YYWRXXXXXK KTATTNTNEF LIDVDKGENY cFSVQAVIPS RKRKQRSPES DATA SEQUENCE LTEcT 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.704 174.700 0.007 0.000 1.109 4 T CA 0.000 62.111 62.100 0.019 0.000 1.349 4 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 5 G N 1.091 109.883 108.800 -0.013 0.000 2.135 5 G HA2 -0.078 3.880 3.960 -0.004 0.000 0.183 5 G HA3 -0.078 3.880 3.960 -0.004 0.000 0.183 5 G C -0.013 174.788 174.900 -0.165 0.000 1.004 5 G CA 0.636 45.644 45.100 -0.153 0.000 0.677 5 G HN 0.762 nan 8.290 nan 0.000 0.512 6 R N 0.748 121.212 120.500 -0.060 0.000 2.340 6 R HA 0.639 4.977 4.340 -0.004 0.000 0.300 6 R C 0.857 177.177 176.300 0.033 0.000 1.069 6 R CA 0.396 56.457 56.100 -0.065 0.000 0.984 6 R CB 0.596 30.834 30.300 -0.104 0.000 1.003 6 R HN 0.633 nan 8.270 nan 0.000 0.459 7 A N 4.046 126.845 122.820 -0.035 0.000 2.406 7 A HA 0.291 4.609 4.320 -0.004 0.000 0.243 7 A C -0.902 176.706 177.584 0.040 0.000 1.082 7 A CA -0.082 51.927 52.037 -0.047 0.000 0.786 7 A CB 0.185 18.985 19.000 -0.334 0.000 1.029 7 A HN 0.782 nan 8.150 nan 0.000 0.495 8 Y N -2.129 118.153 120.300 -0.030 0.000 2.644 8 Y HA 0.621 5.169 4.550 -0.004 0.000 0.338 8 Y C -0.038 175.863 175.900 0.003 0.000 1.119 8 Y CA -1.684 56.396 58.100 -0.032 0.000 1.060 8 Y CB 0.760 39.201 38.460 -0.031 0.000 1.294 8 Y HN 0.624 nan 8.280 nan 0.000 0.472 9 N N -0.127 118.634 118.700 0.101 0.000 2.780 9 N HA -0.157 4.581 4.740 -0.004 0.000 0.248 9 N C -1.512 173.983 175.510 -0.025 0.000 1.102 9 N CA 0.571 53.641 53.050 0.033 0.000 0.697 9 N CB -1.225 37.258 38.487 -0.006 0.000 1.028 9 N HN 0.692 nan 8.380 nan 0.000 0.554 10 L N 0.714 121.924 121.223 -0.022 0.000 2.477 10 L HA 0.251 4.588 4.340 -0.004 0.000 0.272 10 L C 1.214 178.043 176.870 -0.069 0.000 1.157 10 L CA 0.715 55.515 54.840 -0.067 0.000 0.889 10 L CB 0.519 42.505 42.059 -0.122 0.000 1.158 10 L HN 0.336 nan 8.230 nan 0.000 0.473 11 T N -0.961 113.523 114.554 -0.116 0.000 2.909 11 T HA 0.538 4.886 4.350 -0.004 0.000 0.299 11 T C -1.105 173.532 174.700 -0.105 0.000 1.073 11 T CA -0.852 61.226 62.100 -0.037 0.000 0.999 11 T CB 0.773 69.652 68.868 0.018 0.000 1.098 11 T HN 0.282 nan 8.240 nan 0.000 0.477 12 W N 2.172 123.454 121.300 -0.030 0.000 2.316 12 W HA 0.544 5.202 4.660 -0.004 0.000 0.308 12 W C 0.110 176.577 176.519 -0.086 0.000 1.106 12 W CA -0.859 56.405 57.345 -0.135 0.000 1.262 12 W CB 1.313 30.601 29.460 -0.287 0.000 1.233 12 W HN 0.251 nan 8.180 nan 0.000 0.447 13 K N 2.988 123.460 120.400 0.120 0.000 2.264 13 K HA 0.449 4.767 4.320 -0.004 0.000 0.277 13 K C -0.561 176.093 176.600 0.090 0.000 1.067 13 K CA -0.506 55.830 56.287 0.082 0.000 0.900 13 K CB 1.629 34.146 32.500 0.028 0.000 1.124 13 K HN 0.289 nan 8.250 nan 0.000 0.469 14 S N 1.820 117.586 115.700 0.110 0.000 2.614 14 S HA 0.529 4.996 4.470 -0.004 0.000 0.275 14 S C -1.319 173.327 174.600 0.075 0.000 1.161 14 S CA -0.454 57.816 58.200 0.118 0.000 0.969 14 S CB 0.891 64.226 63.200 0.225 0.000 1.059 14 S HN 0.428 nan 8.310 nan 0.000 0.482 15 T N 4.542 119.130 114.554 0.056 0.000 2.949 15 T HA 0.415 4.763 4.350 -0.004 0.000 0.300 15 T C -0.194 174.529 174.700 0.038 0.000 0.988 15 T CA -0.549 61.567 62.100 0.027 0.000 0.993 15 T CB 0.923 69.814 68.868 0.038 0.000 0.984 15 T HN 0.776 nan 8.240 nan 0.000 0.442 16 N N 1.778 120.468 118.700 -0.016 0.000 2.735 16 N HA -0.210 4.528 4.740 -0.004 0.000 0.248 16 N C 0.049 175.717 175.510 0.263 0.000 1.083 16 N CA 0.763 53.867 53.050 0.091 0.000 0.703 16 N CB -1.342 37.243 38.487 0.163 0.000 1.005 16 N HN 0.789 nan 8.380 nan 0.000 0.550 17 F N -4.652 115.396 119.950 0.164 0.000 2.619 17 F HA -0.334 4.191 4.527 -0.003 0.000 0.425 17 F C 0.969 176.861 175.800 0.153 0.000 0.575 17 F CA 1.250 59.349 58.000 0.165 0.000 1.289 17 F CB -1.362 37.726 39.000 0.147 0.000 1.859 17 F HN 0.182 nan 8.300 nan 0.000 0.280 18 K N 2.375 122.924 120.400 0.248 0.000 2.378 18 K HA 0.479 4.797 4.320 -0.004 0.000 0.288 18 K C -0.415 176.276 176.600 0.152 0.000 1.057 18 K CA 0.565 56.965 56.287 0.187 0.000 0.971 18 K CB 0.679 33.266 32.500 0.145 0.000 0.975 18 K HN 0.142 nan 8.250 nan 0.000 0.475 19 T N 5.756 120.398 114.554 0.146 0.000 2.848 19 T HA 0.579 4.927 4.350 -0.004 0.000 0.285 19 T C -0.467 174.292 174.700 0.099 0.000 0.995 19 T CA -0.654 61.516 62.100 0.117 0.000 0.970 19 T CB 0.506 69.445 68.868 0.118 0.000 0.976 19 T HN 0.509 nan 8.240 nan 0.000 0.441 20 I N 2.861 123.475 120.570 0.074 0.000 2.656 20 I HA 0.465 4.633 4.170 -0.004 0.000 0.292 20 I C -1.247 174.834 176.117 -0.060 0.000 1.144 20 I CA -1.158 60.155 61.300 0.022 0.000 1.038 20 I CB 2.365 40.367 38.000 0.003 0.000 1.244 20 I HN 0.381 nan 8.210 nan 0.000 0.420 21 L N 5.484 126.613 121.223 -0.156 0.000 2.309 21 L HA 0.559 4.896 4.340 -0.004 0.000 0.282 21 L C -0.662 176.150 176.870 -0.097 0.000 1.036 21 L CA 0.363 55.003 54.840 -0.333 0.000 0.806 21 L CB 1.207 42.931 42.059 -0.558 0.000 1.220 21 L HN 0.556 nan 8.230 nan 0.000 0.429 22 E N 3.773 123.899 120.200 -0.122 0.000 2.288 22 E HA 0.557 4.905 4.350 -0.004 0.000 0.268 22 E C -1.798 174.768 176.600 -0.056 0.000 0.885 22 E CA -0.528 55.761 56.400 -0.186 0.000 0.767 22 E CB 1.997 31.567 29.700 -0.215 0.000 1.220 22 E HN 0.676 nan 8.360 nan 0.000 0.427 23 W N 0.603 121.713 121.300 -0.316 0.000 2.940 23 W HA 0.621 5.279 4.660 -0.004 0.000 0.394 23 W C -1.204 175.063 176.519 -0.421 0.000 1.155 23 W CA -0.705 56.411 57.345 -0.382 0.000 1.165 23 W CB 0.812 30.001 29.460 -0.453 0.000 1.492 23 W HN 0.262 nan 8.180 nan 0.000 0.593 24 E N 1.219 121.202 120.200 -0.362 0.000 2.369 24 E HA 0.529 4.877 4.350 -0.004 0.000 0.270 24 E C -2.582 173.747 176.600 -0.452 0.000 0.909 24 E CA -2.088 53.982 56.400 -0.551 0.000 0.775 24 E CB 3.557 32.764 29.700 -0.821 0.000 1.270 24 E HN 0.150 nan 8.360 nan 0.000 0.445 25 P HA 0.303 nan 4.420 nan 0.000 0.288 25 P C -1.310 176.041 177.300 0.085 0.000 1.297 25 P CA -0.856 62.215 63.100 -0.048 0.000 0.864 25 P CB 1.165 32.945 31.700 0.133 0.000 1.237 26 K N 0.774 121.196 120.400 0.036 0.000 2.276 26 K HA 0.474 4.792 4.320 -0.004 0.000 0.285 26 K C -0.500 176.170 176.600 0.117 0.000 1.062 26 K CA 0.057 56.383 56.287 0.064 0.000 0.918 26 K CB -0.473 32.021 32.500 -0.009 0.000 1.055 26 K HN 0.558 nan 8.250 nan 0.000 0.477 27 S N 3.291 119.085 115.700 0.157 0.000 2.540 27 S HA 0.383 4.851 4.470 -0.004 0.000 0.275 27 S C 0.542 175.181 174.600 0.066 0.000 1.123 27 S CA -0.958 57.316 58.200 0.125 0.000 0.907 27 S CB 0.948 64.272 63.200 0.207 0.000 1.081 27 S HN 0.627 nan 8.310 nan 0.000 0.476 28 I N 0.790 121.375 120.570 0.025 0.000 2.928 28 I HA 0.047 4.214 4.170 -0.004 0.000 0.266 28 I C 0.535 176.622 176.117 -0.050 0.000 1.234 28 I CA 1.018 62.316 61.300 -0.005 0.000 1.483 28 I CB 0.097 38.093 38.000 -0.007 0.000 1.097 28 I HN 0.744 nan 8.210 nan 0.000 0.455 29 D N -0.735 119.601 120.400 -0.107 0.000 2.368 29 D HA 0.173 4.810 4.640 -0.004 0.000 0.218 29 D C -0.590 175.441 176.300 -0.448 0.000 1.112 29 D CA 0.277 54.124 54.000 -0.255 0.000 0.834 29 D CB 0.203 40.817 40.800 -0.309 0.000 0.953 29 D HN 0.371 nan 8.370 nan 0.000 0.505 30 H N -1.585 117.425 119.070 -0.101 0.000 2.930 30 H HA 0.530 5.084 4.556 -0.004 0.000 0.371 30 H C -0.807 174.317 175.328 -0.340 0.000 1.169 30 H CA -1.209 54.704 56.048 -0.225 0.000 1.157 30 H CB 1.985 31.551 29.762 -0.326 0.000 1.789 30 H HN -0.206 nan 8.280 nan 0.000 0.547 31 V N -0.341 119.472 119.914 -0.168 0.000 2.960 31 V HA 0.641 4.759 4.120 -0.004 0.000 0.315 31 V C -1.284 174.688 176.094 -0.204 0.000 1.087 31 V CA -0.840 61.375 62.300 -0.141 0.000 0.982 31 V CB 1.631 33.478 31.823 0.040 0.000 1.039 31 V HN 0.608 nan 8.190 nan 0.000 0.437 32 Y N -0.383 120.056 120.300 0.232 0.000 2.536 32 Y HA 0.795 5.343 4.550 -0.004 0.000 0.347 32 Y C 0.356 176.329 175.900 0.122 0.000 1.000 32 Y CA -0.756 57.432 58.100 0.146 0.000 1.051 32 Y CB 2.629 41.174 38.460 0.142 0.000 1.259 32 Y HN 0.740 nan 8.280 nan 0.000 0.468 33 T N 2.130 116.802 114.554 0.198 0.000 2.848 33 T HA 0.600 4.948 4.350 -0.004 0.000 0.285 33 T C -1.270 173.332 174.700 -0.163 0.000 0.995 33 T CA -0.623 61.503 62.100 0.043 0.000 0.970 33 T CB 1.260 70.188 68.868 0.100 0.000 0.976 33 T HN 0.322 nan 8.240 nan 0.000 0.441 34 V N 4.485 124.272 119.914 -0.212 0.000 2.409 34 V HA 0.462 4.580 4.120 -0.004 0.000 0.291 34 V C -0.253 175.706 176.094 -0.225 0.000 1.020 34 V CA -0.736 61.394 62.300 -0.283 0.000 0.848 34 V CB 1.633 33.305 31.823 -0.252 0.000 0.990 34 V HN 0.819 nan 8.190 nan 0.000 0.430 35 Q N 3.782 123.448 119.800 -0.224 0.000 2.351 35 Q HA 0.742 5.079 4.340 -0.004 0.000 0.273 35 Q C -1.000 175.090 176.000 0.149 0.000 1.077 35 Q CA -0.776 54.974 55.803 -0.088 0.000 0.843 35 Q CB 3.431 32.060 28.738 -0.182 0.000 1.367 35 Q HN 0.704 nan 8.270 nan 0.000 0.449 36 I N 0.354 121.144 120.570 0.367 0.000 2.865 36 I HA 0.563 4.731 4.170 -0.004 0.000 0.302 36 I C -1.250 175.159 176.117 0.487 0.000 1.140 36 I CA -0.367 61.238 61.300 0.509 0.000 1.021 36 I CB 2.084 40.309 38.000 0.376 0.000 1.233 36 I HN 0.884 nan 8.210 nan 0.000 0.427 37 S N 3.085 118.949 115.700 0.272 0.000 2.638 37 S HA 0.852 5.320 4.470 -0.004 0.000 0.274 37 S C -0.627 173.908 174.600 -0.109 0.000 1.157 37 S CA -0.289 57.862 58.200 -0.081 0.000 0.826 37 S CB 1.888 64.664 63.200 -0.706 0.000 1.139 37 S HN 0.829 nan 8.310 nan 0.000 0.474 38 T N -2.220 112.215 114.554 -0.198 0.000 2.804 38 T HA 0.537 4.885 4.350 -0.004 0.000 0.290 38 T C 0.716 175.274 174.700 -0.235 0.000 1.099 38 T CA -0.908 61.034 62.100 -0.264 0.000 1.011 38 T CB 1.410 70.068 68.868 -0.349 0.000 1.291 38 T HN 0.940 nan 8.240 nan 0.000 0.523 39 R N 0.209 120.584 120.500 -0.208 0.000 2.316 39 R HA 0.238 4.576 4.340 -0.004 0.000 0.202 39 R C 1.088 177.306 176.300 -0.137 0.000 1.029 39 R CA 0.775 56.775 56.100 -0.167 0.000 1.018 39 R CB -0.612 29.606 30.300 -0.136 0.000 0.888 39 R HN 0.608 nan 8.270 nan 0.000 0.471 40 L N -0.050 121.093 121.223 -0.134 0.000 2.609 40 L HA 0.268 4.606 4.340 -0.004 0.000 0.230 40 L C 0.129 176.952 176.870 -0.079 0.000 1.087 40 L CA 0.029 54.812 54.840 -0.096 0.000 0.874 40 L CB 0.337 42.345 42.059 -0.086 0.000 1.114 40 L HN 0.106 nan 8.230 nan 0.000 0.488 41 E N 0.840 120.984 120.200 -0.093 0.000 2.199 41 E HA 0.315 4.662 4.350 -0.004 0.000 0.269 41 E C -1.001 175.548 176.600 -0.085 0.000 0.899 41 E CA -0.568 55.800 56.400 -0.053 0.000 0.772 41 E CB 1.900 31.596 29.700 -0.007 0.000 1.155 41 E HN -0.031 nan 8.360 nan 0.000 0.408 42 N N 0.878 119.554 118.700 -0.041 0.000 2.503 42 N HA 0.123 4.860 4.740 -0.004 0.000 0.267 42 N C -0.329 175.215 175.510 0.057 0.000 1.214 42 N CA -0.258 52.766 53.050 -0.044 0.000 0.959 42 N CB 0.340 38.837 38.487 0.016 0.000 1.142 42 N HN 0.313 nan 8.380 nan 0.000 0.455 43 W N 0.999 122.308 121.300 0.015 0.000 2.560 43 W HA -0.098 4.560 4.660 -0.004 0.000 0.335 43 W C 1.140 177.665 176.519 0.011 0.000 1.147 43 W CA 0.278 57.631 57.345 0.014 0.000 1.277 43 W CB 0.279 29.735 29.460 -0.007 0.000 1.152 43 W HN 0.192 nan 8.180 nan 0.000 0.561 44 K N 2.687 123.274 120.400 0.312 0.000 2.427 44 K HA 0.373 4.690 4.320 -0.004 0.000 0.252 44 K C -0.702 175.930 176.600 0.052 0.000 0.931 44 K CA -0.680 55.702 56.287 0.158 0.000 0.793 44 K CB 1.340 33.932 32.500 0.153 0.000 1.211 44 K HN 0.245 nan 8.250 nan 0.000 0.426 45 S N 3.180 118.825 115.700 -0.090 0.000 2.523 45 S HA 0.207 4.675 4.470 -0.004 0.000 0.275 45 S C 0.296 174.699 174.600 -0.329 0.000 1.281 45 S CA -0.596 57.353 58.200 -0.419 0.000 1.050 45 S CB 1.090 63.694 63.200 -0.993 0.000 0.937 45 S HN 0.554 nan 8.310 nan 0.000 0.492 46 K N 0.779 121.024 120.400 -0.259 0.000 2.424 46 K HA 0.229 4.547 4.320 -0.004 0.000 0.200 46 K C 0.002 176.670 176.600 0.113 0.000 1.279 46 K CA 0.397 56.699 56.287 0.024 0.000 0.918 46 K CB 0.165 32.703 32.500 0.063 0.000 1.287 46 K HN 0.491 nan 8.250 nan 0.000 0.502 47 c N 2.671 121.274 118.600 0.004 0.000 2.281 47 c HA 0.565 5.133 4.570 -0.004 0.000 0.323 47 c C -0.734 173.414 174.090 0.096 0.000 1.270 47 c CA -0.808 55.613 56.329 0.153 0.000 1.559 47 c CB -0.970 41.632 42.510 0.153 0.000 2.239 47 c HN 0.148 nan 8.230 nan 0.000 0.488 48 F N 4.232 124.226 119.950 0.072 0.000 2.388 48 F HA 0.470 4.994 4.527 -0.004 0.000 0.358 48 F C 0.719 176.553 175.800 0.057 0.000 1.122 48 F CA -1.057 56.974 58.000 0.053 0.000 1.056 48 F CB 0.629 39.642 39.000 0.021 0.000 1.155 48 F HN 0.464 nan 8.300 nan 0.000 0.461 49 L N 1.722 123.080 121.223 0.226 0.000 3.965 49 L HA -0.268 4.070 4.340 -0.004 0.000 0.476 49 L C 0.324 177.294 176.870 0.166 0.000 1.201 49 L CA 0.452 55.389 54.840 0.161 0.000 0.710 49 L CB -1.808 40.286 42.059 0.059 0.000 1.509 49 L HN 0.780 nan 8.230 nan 0.000 0.815 50 T N -1.137 113.549 114.554 0.221 0.000 2.943 50 T HA 0.740 5.088 4.350 -0.004 0.000 0.284 50 T C 1.030 175.865 174.700 0.225 0.000 1.015 50 T CA 0.059 62.283 62.100 0.206 0.000 1.042 50 T CB 1.873 70.876 68.868 0.226 0.000 1.055 50 T HN 0.342 nan 8.240 nan 0.000 0.500 51 A N 2.196 125.114 122.820 0.163 0.000 2.195 51 A HA 0.292 4.609 4.320 -0.004 0.000 0.210 51 A C 0.797 178.483 177.584 0.171 0.000 1.165 51 A CA 0.078 52.203 52.037 0.147 0.000 0.806 51 A CB -0.075 18.972 19.000 0.078 0.000 0.847 51 A HN 0.747 nan 8.150 nan 0.000 0.482 52 E N 0.746 121.035 120.200 0.148 0.000 2.383 52 E HA 0.187 4.535 4.350 -0.004 0.000 0.264 52 E C 0.351 176.913 176.600 -0.062 0.000 1.050 52 E CA 0.612 57.032 56.400 0.034 0.000 0.896 52 E CB 0.565 30.278 29.700 0.023 0.000 0.982 52 E HN 0.302 nan 8.360 nan 0.000 0.424 53 T N -1.195 113.102 114.554 -0.428 0.000 3.258 53 T HA 0.275 4.623 4.350 -0.004 0.000 0.263 53 T C 0.027 173.754 174.700 -1.622 0.000 0.983 53 T CA -0.623 60.711 62.100 -1.277 0.000 0.907 53 T CB -0.462 67.766 68.868 -1.068 0.000 1.096 53 T HN 0.488 nan 8.240 nan 0.000 0.556 54 E N -0.693 118.948 120.200 -0.932 0.000 2.352 54 E HA 0.564 4.912 4.350 -0.004 0.000 0.280 54 E C -1.842 174.717 176.600 -0.068 0.000 0.930 54 E CA -1.259 54.842 56.400 -0.498 0.000 0.765 54 E CB 1.396 30.906 29.700 -0.316 0.000 1.219 54 E HN 0.134 nan 8.360 nan 0.000 0.434 55 c N 2.627 121.284 118.600 0.094 0.000 2.442 55 c HA 0.388 4.955 4.570 -0.004 0.000 0.335 55 c C -0.873 173.261 174.090 0.073 0.000 1.134 55 c CA -0.487 55.925 56.329 0.138 0.000 1.344 55 c CB 0.150 42.791 42.510 0.219 0.000 1.956 55 c HN 0.971 nan 8.230 nan 0.000 0.438 56 D N 3.463 123.904 120.400 0.068 0.000 2.371 56 D HA 0.270 4.907 4.640 -0.004 0.000 0.256 56 D C 0.591 176.943 176.300 0.086 0.000 1.193 56 D CA 0.266 54.308 54.000 0.070 0.000 0.881 56 D CB 0.696 41.538 40.800 0.070 0.000 1.143 56 D HN 0.648 nan 8.370 nan 0.000 0.473 57 L N 3.235 124.515 121.223 0.096 0.000 2.959 57 L HA 0.112 4.450 4.340 -0.004 0.000 0.259 57 L C 1.907 178.833 176.870 0.094 0.000 1.185 57 L CA -0.114 54.791 54.840 0.109 0.000 0.998 57 L CB 0.266 42.420 42.059 0.157 0.000 1.337 57 L HN 0.474 nan 8.230 nan 0.000 0.555 58 T N -0.499 114.116 114.554 0.102 0.000 2.665 58 T HA -0.219 4.128 4.350 -0.004 0.000 0.268 58 T C 1.315 176.064 174.700 0.081 0.000 1.035 58 T CA 1.863 64.029 62.100 0.110 0.000 1.151 58 T CB -0.138 68.808 68.868 0.130 0.000 0.862 58 T HN 0.329 nan 8.240 nan 0.000 0.438 59 D N 0.384 120.828 120.400 0.073 0.000 2.221 59 D HA -0.087 4.551 4.640 -0.004 0.000 0.204 59 D C 2.204 178.532 176.300 0.046 0.000 0.982 59 D CA 1.042 55.075 54.000 0.055 0.000 0.857 59 D CB -0.168 40.667 40.800 0.059 0.000 0.934 59 D HN 0.422 nan 8.370 nan 0.000 0.475 60 E N 0.612 120.840 120.200 0.046 0.000 2.042 60 E HA -0.098 4.249 4.350 -0.004 0.000 0.189 60 E C 2.167 178.741 176.600 -0.045 0.000 0.974 60 E CA 0.852 57.278 56.400 0.043 0.000 0.806 60 E CB -0.150 29.595 29.700 0.075 0.000 0.769 60 E HN 0.144 nan 8.360 nan 0.000 0.451 61 V N -0.076 119.729 119.914 -0.181 0.000 2.515 61 V HA -0.131 3.986 4.120 -0.004 0.000 0.250 61 V C 2.182 178.236 176.094 -0.067 0.000 1.058 61 V CA 1.643 63.711 62.300 -0.388 0.000 1.064 61 V CB -1.046 30.595 31.823 -0.305 0.000 0.675 61 V HN 0.262 nan 8.190 nan 0.000 0.461 62 V N -2.427 117.492 119.914 0.009 0.000 3.510 62 V HA 0.095 4.213 4.120 -0.004 0.000 0.270 62 V C 2.289 178.376 176.094 -0.012 0.000 1.201 62 V CA 1.329 63.628 62.300 -0.001 0.000 1.166 62 V CB -1.201 30.615 31.823 -0.012 0.000 0.825 62 V HN 0.498 nan 8.190 nan 0.000 0.484 63 K N 0.687 121.107 120.400 0.032 0.000 2.288 63 K HA -0.012 4.306 4.320 -0.004 0.000 0.201 63 K C 0.370 177.002 176.600 0.053 0.000 1.048 63 K CA 1.223 57.535 56.287 0.042 0.000 0.956 63 K CB 0.076 32.621 32.500 0.074 0.000 0.746 63 K HN 0.603 nan 8.250 nan 0.000 0.461 64 D N -0.306 120.159 120.400 0.109 0.000 2.474 64 D HA -0.030 4.608 4.640 -0.004 0.000 0.234 64 D C 0.482 176.876 176.300 0.156 0.000 1.323 64 D CA -0.213 53.844 54.000 0.095 0.000 0.915 64 D CB 0.902 41.759 40.800 0.094 0.000 1.487 64 D HN -0.120 nan 8.370 nan 0.000 0.524 65 V N 1.816 121.766 119.914 0.060 0.000 3.241 65 V HA 0.218 4.336 4.120 -0.004 0.000 0.269 65 V C 1.610 177.784 176.094 0.133 0.000 1.151 65 V CA 1.821 64.196 62.300 0.125 0.000 1.158 65 V CB -0.248 31.596 31.823 0.034 0.000 0.764 65 V HN 0.420 nan 8.190 nan 0.000 0.508 66 G N -0.498 108.317 108.800 0.025 0.000 2.838 66 G HA2 0.099 4.057 3.960 -0.004 0.000 0.210 66 G HA3 0.099 4.057 3.960 -0.004 0.000 0.210 66 G C 0.663 175.546 174.900 -0.029 0.000 1.153 66 G CA 0.161 45.231 45.100 -0.049 0.000 0.778 66 G HN 0.582 nan 8.290 nan 0.000 0.539 67 Q N 0.646 120.450 119.800 0.007 0.000 2.306 67 Q HA 0.493 4.830 4.340 -0.004 0.000 0.241 67 Q C -0.485 175.408 176.000 -0.179 0.000 0.948 67 Q CA 0.034 55.745 55.803 -0.154 0.000 0.886 67 Q CB 0.902 29.452 28.738 -0.313 0.000 1.227 67 Q HN 0.017 nan 8.270 nan 0.000 0.457 68 T N 3.677 118.060 114.554 -0.285 0.000 2.767 68 T HA 0.476 4.824 4.350 -0.004 0.000 0.284 68 T C -1.129 173.383 174.700 -0.312 0.000 0.973 68 T CA -0.112 61.883 62.100 -0.175 0.000 0.996 68 T CB 0.117 68.918 68.868 -0.111 0.000 0.927 68 T HN 0.368 nan 8.240 nan 0.000 0.456 69 Y N 1.729 122.040 120.300 0.019 0.000 2.549 69 Y HA 0.711 5.258 4.550 -0.004 0.000 0.339 69 Y C 0.160 176.171 175.900 0.185 0.000 1.053 69 Y CA -1.403 56.757 58.100 0.100 0.000 1.105 69 Y CB 1.801 40.360 38.460 0.166 0.000 1.258 69 Y HN 0.445 nan 8.280 nan 0.000 0.478 70 M N 1.810 121.649 119.600 0.398 0.000 2.446 70 M HA 0.845 5.323 4.480 -0.004 0.000 0.294 70 M C -1.726 174.955 176.300 0.636 0.000 1.158 70 M CA -0.575 55.014 55.300 0.481 0.000 0.899 70 M CB 1.874 34.650 32.600 0.294 0.000 1.687 70 M HN 0.818 nan 8.290 nan 0.000 0.455 71 A N 3.599 126.793 122.820 0.623 0.000 2.350 71 A HA 1.004 5.321 4.320 -0.004 0.000 0.318 71 A C -1.296 176.395 177.584 0.177 0.000 1.132 71 A CA -0.822 51.456 52.037 0.401 0.000 0.811 71 A CB 1.466 20.516 19.000 0.084 0.000 1.313 71 A HN 0.949 nan 8.150 nan 0.000 0.454 72 R N -0.483 119.927 120.500 -0.150 0.000 2.698 72 R HA 0.698 5.036 4.340 -0.004 0.000 0.275 72 R C -2.110 173.930 176.300 -0.434 0.000 1.001 72 R CA -0.703 55.210 56.100 -0.311 0.000 0.896 72 R CB 1.556 31.561 30.300 -0.492 0.000 1.218 72 R HN 0.336 nan 8.270 nan 0.000 0.462 73 V N 4.082 123.713 119.914 -0.471 0.000 2.370 73 V HA 0.366 4.484 4.120 -0.004 0.000 0.283 73 V C -0.096 175.762 176.094 -0.393 0.000 1.023 73 V CA -0.712 61.209 62.300 -0.632 0.000 0.857 73 V CB 1.249 32.414 31.823 -1.097 0.000 0.985 73 V HN 0.564 nan 8.190 nan 0.000 0.443 74 L N 3.768 124.805 121.223 -0.309 0.000 2.309 74 L HA 0.547 4.885 4.340 -0.004 0.000 0.282 74 L C 0.306 177.017 176.870 -0.265 0.000 1.036 74 L CA -0.075 54.587 54.840 -0.296 0.000 0.806 74 L CB 1.847 43.721 42.059 -0.308 0.000 1.220 74 L HN 0.559 nan 8.230 nan 0.000 0.429 75 S N 1.701 117.181 115.700 -0.367 0.000 2.489 75 S HA 0.690 5.157 4.470 -0.004 0.000 0.291 75 S C -1.134 173.147 174.600 -0.532 0.000 1.151 75 S CA -0.411 57.603 58.200 -0.309 0.000 1.082 75 S CB 0.855 63.902 63.200 -0.255 0.000 1.019 75 S HN 0.265 nan 8.310 nan 0.000 0.492 76 Y N 1.147 121.424 120.300 -0.039 0.000 2.581 76 Y HA 0.483 5.031 4.550 -0.004 0.000 0.345 76 Y C -2.602 173.354 175.900 0.092 0.000 1.036 76 Y CA -2.401 55.714 58.100 0.026 0.000 1.042 76 Y CB 1.133 39.596 38.460 0.004 0.000 1.289 76 Y HN 0.423 nan 8.280 nan 0.000 0.471 77 P HA 0.293 nan 4.420 nan 0.000 0.276 77 P C -0.715 176.609 177.300 0.040 0.000 1.244 77 P CA -0.263 62.895 63.100 0.097 0.000 0.801 77 P CB 0.747 32.478 31.700 0.052 0.000 1.006 83 T N -3.504 111.062 114.554 0.020 0.000 3.115 83 T HA 0.318 4.666 4.350 -0.004 0.000 0.256 83 T C 0.348 175.077 174.700 0.049 0.000 0.970 83 T CA 0.587 62.706 62.100 0.031 0.000 1.010 83 T CB 0.877 69.765 68.868 0.035 0.000 1.151 83 T HN 0.127 nan 8.240 nan 0.000 0.479 84 T N -0.473 114.116 114.554 0.058 0.000 2.853 84 T HA 0.608 4.956 4.350 -0.004 0.000 0.311 84 T C 0.873 175.593 174.700 0.033 0.000 1.307 84 T CA -0.351 61.811 62.100 0.104 0.000 1.019 84 T CB 1.556 70.530 68.868 0.176 0.000 1.264 84 T HN 0.107 nan 8.240 nan 0.000 0.497 85 G N -0.224 108.552 108.800 -0.040 0.000 2.985 85 G HA2 0.278 4.236 3.960 -0.004 0.000 0.209 85 G HA3 0.278 4.236 3.960 -0.004 0.000 0.209 85 G C -0.171 174.368 174.900 -0.601 0.000 1.165 85 G CA -0.176 44.716 45.100 -0.347 0.000 0.776 85 G HN 0.595 nan 8.290 nan 0.000 0.541 86 F N 2.380 122.340 119.950 0.016 0.000 2.371 86 F HA 0.339 4.864 4.527 -0.004 0.000 0.343 86 F C -1.900 173.913 175.800 0.022 0.000 1.150 86 F CA -2.663 55.347 58.000 0.018 0.000 1.220 86 F CB 1.164 40.173 39.000 0.015 0.000 1.475 86 F HN -0.104 nan 8.300 nan 0.000 0.521 87 P HA 0.188 nan 4.420 nan 0.000 0.278 87 P C -0.413 176.947 177.300 0.099 0.000 1.238 87 P CA -0.312 62.846 63.100 0.097 0.000 0.794 87 P CB 1.345 33.085 31.700 0.067 0.000 0.955 88 E N 1.074 121.326 120.200 0.087 0.000 2.390 88 E HA 0.085 4.433 4.350 -0.004 0.000 0.261 88 E C 0.190 176.827 176.600 0.061 0.000 1.076 88 E CA -0.504 55.938 56.400 0.071 0.000 0.905 88 E CB 0.452 30.188 29.700 0.060 0.000 0.984 88 E HN 0.391 nan 8.360 nan 0.000 0.427 89 E N 2.329 122.559 120.200 0.050 0.000 2.413 89 E HA 0.062 4.409 4.350 -0.004 0.000 0.263 89 E C -2.131 174.474 176.600 0.009 0.000 1.015 89 E CA -1.606 54.814 56.400 0.034 0.000 0.916 89 E CB -0.383 29.333 29.700 0.026 0.000 0.947 89 E HN 0.238 nan 8.360 nan 0.000 0.440 90 P HA 0.180 nan 4.420 nan 0.000 0.271 90 P C -2.379 174.865 177.300 -0.093 0.000 1.226 90 P CA -0.963 62.037 63.100 -0.166 0.000 0.765 90 P CB -0.116 31.346 31.700 -0.397 0.000 0.835 91 P HA 0.156 nan 4.420 nan 0.000 0.269 91 P C -0.769 176.525 177.300 -0.009 0.000 1.215 91 P CA 0.148 63.233 63.100 -0.025 0.000 0.780 91 P CB 0.241 31.881 31.700 -0.099 0.000 0.898 92 F N -0.459 119.387 119.950 -0.174 0.000 2.650 92 F HA 0.900 5.425 4.527 -0.004 0.000 0.320 92 F C -0.841 174.861 175.800 -0.163 0.000 1.091 92 F CA -1.562 56.312 58.000 -0.211 0.000 0.962 92 F CB 1.668 40.539 39.000 -0.215 0.000 1.363 92 F HN 0.026 nan 8.300 nan 0.000 0.482 93 R N 1.925 122.215 120.500 -0.349 0.000 2.542 93 R HA 0.388 4.726 4.340 -0.004 0.000 0.284 93 R C -2.095 174.124 176.300 -0.135 0.000 1.167 93 R CA -0.661 55.222 56.100 -0.363 0.000 1.000 93 R CB 0.466 30.590 30.300 -0.292 0.000 1.229 93 R HN 0.783 nan 8.270 nan 0.000 0.416 94 N N 0.862 119.562 118.700 -0.001 0.000 2.525 94 N HA 0.221 4.959 4.740 -0.004 0.000 0.271 94 N C -0.316 175.247 175.510 0.088 0.000 1.194 94 N CA -0.066 53.065 53.050 0.134 0.000 0.964 94 N CB 1.405 40.051 38.487 0.265 0.000 1.126 94 N HN 0.693 nan 8.380 nan 0.000 0.452 95 S N 0.977 116.763 115.700 0.144 0.000 2.693 95 S HA 0.623 5.090 4.470 -0.004 0.000 0.276 95 S C -2.520 172.267 174.600 0.312 0.000 1.192 95 S CA -1.104 57.189 58.200 0.155 0.000 0.994 95 S CB 0.960 64.220 63.200 0.100 0.000 1.012 95 S HN 0.236 nan 8.310 nan 0.000 0.550 96 P HA 0.269 nan 4.420 nan 0.000 0.272 96 P C -0.354 177.227 177.300 0.468 0.000 1.230 96 P CA -0.410 62.916 63.100 0.378 0.000 0.788 96 P CB 0.268 32.202 31.700 0.389 0.000 0.949 97 E N 0.273 120.642 120.200 0.282 0.000 2.408 97 E HA 0.248 4.596 4.350 -0.004 0.000 0.259 97 E C -0.925 175.757 176.600 0.137 0.000 1.110 97 E CA 0.260 56.789 56.400 0.216 0.000 0.929 97 E CB 0.261 30.027 29.700 0.110 0.000 0.971 97 E HN 0.300 nan 8.360 nan 0.000 0.438 98 F N 0.658 120.503 119.950 -0.175 0.000 2.585 98 F HA 0.246 4.770 4.527 -0.004 0.000 0.319 98 F C -1.129 174.572 175.800 -0.165 0.000 1.165 98 F CA -0.409 57.324 58.000 -0.446 0.000 0.949 98 F CB 1.829 40.012 39.000 -1.362 0.000 1.218 98 F HN 0.138 nan 8.300 nan 0.000 0.453 99 T N 8.272 122.388 114.554 -0.731 0.000 2.864 99 T HA 0.258 4.606 4.350 -0.004 0.000 0.310 99 T C -2.119 172.174 174.700 -0.678 0.000 1.040 99 T CA -1.277 60.569 62.100 -0.423 0.000 0.977 99 T CB 1.645 70.400 68.868 -0.189 0.000 0.976 99 T HN 0.308 nan 8.240 nan 0.000 0.459 100 P HA -0.200 nan 4.420 nan 0.000 0.215 100 P C 1.169 178.462 177.300 -0.010 0.000 1.163 100 P CA 0.937 63.896 63.100 -0.235 0.000 0.894 100 P CB 0.027 31.874 31.700 0.246 0.000 0.791 101 Y N -0.084 120.262 120.300 0.076 0.000 2.193 101 Y HA -0.185 4.362 4.550 -0.004 0.000 0.285 101 Y C 1.967 177.930 175.900 0.105 0.000 1.166 101 Y CA 1.610 59.797 58.100 0.146 0.000 1.181 101 Y CB -0.818 37.675 38.460 0.054 0.000 0.976 101 Y HN -0.152 nan 8.280 nan 0.000 0.520 102 L N -1.125 120.084 121.223 -0.024 0.000 2.463 102 L HA 0.025 4.363 4.340 -0.004 0.000 0.219 102 L C 1.103 177.870 176.870 -0.171 0.000 1.088 102 L CA 0.513 55.294 54.840 -0.099 0.000 0.849 102 L CB -0.040 42.001 42.059 -0.030 0.000 1.012 102 L HN 0.028 nan 8.230 nan 0.000 0.468 103 D N -1.641 118.588 120.400 -0.284 0.000 2.417 103 D HA 0.020 4.658 4.640 -0.004 0.000 0.207 103 D C 0.937 177.171 176.300 -0.111 0.000 1.075 103 D CA 0.333 54.191 54.000 -0.236 0.000 0.851 103 D CB 0.431 41.001 40.800 -0.383 0.000 0.976 103 D HN -0.067 nan 8.370 nan 0.000 0.505 104 T N 1.492 115.932 114.554 -0.190 0.000 2.901 104 T HA 0.061 4.409 4.350 -0.004 0.000 0.301 104 T C 0.360 174.969 174.700 -0.152 0.000 1.012 104 T CA -0.343 61.673 62.100 -0.141 0.000 1.135 104 T CB 0.295 68.902 68.868 -0.436 0.000 0.936 104 T HN -0.094 nan 8.240 nan 0.000 0.539 105 N N 4.120 122.777 118.700 -0.072 0.000 2.518 105 N HA 0.176 4.913 4.740 -0.004 0.000 0.266 105 N C -0.221 175.232 175.510 -0.095 0.000 1.196 105 N CA -0.153 52.856 53.050 -0.067 0.000 0.947 105 N CB 0.752 39.230 38.487 -0.016 0.000 1.098 105 N HN 0.557 nan 8.380 nan 0.000 0.450 106 L N 1.103 122.264 121.223 -0.104 0.000 2.349 106 L HA 0.293 4.631 4.340 -0.004 0.000 0.275 106 L C 1.420 178.277 176.870 -0.023 0.000 1.115 106 L CA -0.543 54.240 54.840 -0.095 0.000 0.820 106 L CB 0.726 42.694 42.059 -0.151 0.000 1.135 106 L HN 0.466 nan 8.230 nan 0.000 0.445 107 G N 1.703 110.513 108.800 0.017 0.000 2.507 107 G HA2 0.173 4.131 3.960 -0.004 0.000 0.271 107 G HA3 0.173 4.131 3.960 -0.004 0.000 0.271 107 G C -0.516 174.425 174.900 0.068 0.000 1.189 107 G CA -0.448 44.679 45.100 0.045 0.000 0.859 107 G HN 0.664 nan 8.290 nan 0.000 0.542 108 Q N 0.923 120.764 119.800 0.069 0.000 2.269 108 Q HA 0.079 4.417 4.340 -0.004 0.000 0.300 108 Q C -1.850 174.217 176.000 0.111 0.000 1.070 108 Q CA -0.796 55.059 55.803 0.087 0.000 0.957 108 Q CB 0.411 29.190 28.738 0.069 0.000 1.131 108 Q HN 0.225 nan 8.270 nan 0.000 0.377 109 P HA 0.226 nan 4.420 nan 0.000 0.277 109 P C -1.155 176.212 177.300 0.112 0.000 1.276 109 P CA -0.435 62.762 63.100 0.162 0.000 0.788 109 P CB 0.898 32.735 31.700 0.228 0.000 1.114 110 T N 0.533 115.138 114.554 0.085 0.000 2.879 110 T HA 0.458 4.806 4.350 -0.004 0.000 0.290 110 T C -0.073 174.668 174.700 0.068 0.000 0.993 110 T CA -0.391 61.754 62.100 0.075 0.000 0.975 110 T CB 0.229 69.135 68.868 0.063 0.000 0.981 110 T HN 0.156 nan 8.240 nan 0.000 0.439 111 I N 3.599 124.231 120.570 0.104 0.000 2.436 111 I HA 0.124 4.291 4.170 -0.004 0.000 0.289 111 I C 1.786 177.987 176.117 0.141 0.000 1.083 111 I CA 0.022 61.408 61.300 0.144 0.000 1.372 111 I CB 1.034 39.171 38.000 0.229 0.000 1.408 111 I HN 0.736 nan 8.210 nan 0.000 0.516 112 Q N 5.032 124.891 119.800 0.099 0.000 2.096 112 Q HA -0.045 4.293 4.340 -0.004 0.000 0.197 112 Q C 0.285 176.326 176.000 0.067 0.000 0.964 112 Q CA 1.024 56.867 55.803 0.066 0.000 0.838 112 Q CB 0.443 29.195 28.738 0.023 0.000 0.906 112 Q HN 0.854 nan 8.270 nan 0.000 0.444 113 S N -1.727 114.034 115.700 0.102 0.000 2.611 113 S HA 0.606 5.074 4.470 -0.004 0.000 0.268 113 S C -1.044 173.660 174.600 0.173 0.000 1.156 113 S CA -0.831 57.379 58.200 0.018 0.000 0.817 113 S CB 1.160 64.313 63.200 -0.078 0.000 1.122 113 S HN 0.370 nan 8.310 nan 0.000 0.466 114 F N -1.474 118.498 119.950 0.037 0.000 2.773 114 F HA 0.922 5.448 4.527 -0.003 0.000 0.314 114 F C -1.508 174.303 175.800 0.019 0.000 1.160 114 F CA -0.632 57.378 58.000 0.017 0.000 0.920 114 F CB 1.089 40.161 39.000 0.120 0.000 1.323 114 F HN 1.056 nan 8.300 nan 0.000 0.457 115 E N 0.267 120.596 120.200 0.215 0.000 2.745 115 E HA 0.208 4.556 4.350 -0.004 0.000 0.306 115 E C -2.332 174.322 176.600 0.090 0.000 1.090 115 E CA -1.014 55.459 56.400 0.121 0.000 0.893 115 E CB 1.589 31.288 29.700 -0.002 0.000 1.205 115 E HN 0.857 nan 8.360 nan 0.000 0.438 116 Q N 2.458 122.320 119.800 0.104 0.000 2.368 116 Q HA 0.472 4.809 4.340 -0.004 0.000 0.263 116 Q C -1.035 174.993 176.000 0.046 0.000 1.009 116 Q CA -0.876 54.967 55.803 0.065 0.000 0.818 116 Q CB 1.804 30.614 28.738 0.120 0.000 1.239 116 Q HN 0.556 nan 8.270 nan 0.000 0.464 117 V N 2.294 122.219 119.914 0.018 0.000 2.304 117 V HA 0.781 4.899 4.120 -0.004 0.000 0.278 117 V C 0.752 176.854 176.094 0.013 0.000 1.018 117 V CA 0.197 62.506 62.300 0.015 0.000 0.814 117 V CB 0.106 31.931 31.823 0.003 0.000 1.021 117 V HN 1.014 nan 8.190 nan 0.000 0.440 118 G N 4.801 113.616 108.800 0.026 0.000 2.687 118 G HA2 -0.349 3.609 3.960 -0.004 0.000 0.303 118 G HA3 -0.349 3.609 3.960 -0.004 0.000 0.303 118 G C 0.838 175.757 174.900 0.032 0.000 1.209 118 G CA 0.774 45.890 45.100 0.027 0.000 0.968 118 G HN 1.005 nan 8.290 nan 0.000 0.549 119 T N 2.340 116.904 114.554 0.016 0.000 3.086 119 T HA 0.305 4.652 4.350 -0.004 0.000 0.250 119 T C 0.505 175.190 174.700 -0.024 0.000 1.074 119 T CA 0.912 63.018 62.100 0.010 0.000 0.988 119 T CB -0.147 68.727 68.868 0.010 0.000 0.988 119 T HN 0.289 nan 8.240 nan 0.000 0.530 120 K N 1.560 121.940 120.400 -0.034 0.000 2.207 120 K HA 0.534 4.852 4.320 -0.004 0.000 0.255 120 K C -1.121 175.422 176.600 -0.096 0.000 0.941 120 K CA -0.785 55.459 56.287 -0.071 0.000 0.825 120 K CB 2.445 34.913 32.500 -0.053 0.000 1.119 120 K HN 0.066 nan 8.250 nan 0.000 0.430 121 L N 2.597 123.716 121.223 -0.172 0.000 2.356 121 L HA 0.437 4.775 4.340 -0.004 0.000 0.277 121 L C -0.761 175.987 176.870 -0.203 0.000 0.996 121 L CA -0.242 54.470 54.840 -0.213 0.000 0.822 121 L CB 1.348 43.170 42.059 -0.396 0.000 1.256 121 L HN 0.526 nan 8.230 nan 0.000 0.413 122 N N 4.283 122.904 118.700 -0.132 0.000 2.321 122 N HA 0.635 5.373 4.740 -0.004 0.000 0.299 122 N C -1.847 173.611 175.510 -0.087 0.000 1.048 122 N CA -0.260 52.733 53.050 -0.095 0.000 0.836 122 N CB 2.194 40.652 38.487 -0.049 0.000 1.269 122 N HN 0.449 nan 8.380 nan 0.000 0.486 123 V N 1.876 121.754 119.914 -0.061 0.000 2.760 123 V HA 0.470 4.588 4.120 -0.004 0.000 0.309 123 V C -0.318 175.824 176.094 0.081 0.000 1.077 123 V CA -0.639 61.650 62.300 -0.018 0.000 0.910 123 V CB 1.947 33.639 31.823 -0.217 0.000 1.008 123 V HN 0.645 nan 8.190 nan 0.000 0.424 124 T N 3.344 117.937 114.554 0.066 0.000 2.824 124 T HA 0.601 4.948 4.350 -0.004 0.000 0.282 124 T C -0.442 174.260 174.700 0.004 0.000 0.993 124 T CA -0.426 61.678 62.100 0.008 0.000 0.967 124 T CB 1.787 70.649 68.868 -0.011 0.000 0.960 124 T HN 0.384 nan 8.240 nan 0.000 0.441 125 V N 3.559 123.414 119.914 -0.098 0.000 2.481 125 V HA 0.363 4.481 4.120 -0.004 0.000 0.286 125 V C 0.548 176.574 176.094 -0.114 0.000 1.042 125 V CA -0.904 61.303 62.300 -0.155 0.000 0.928 125 V CB 1.506 33.039 31.823 -0.484 0.000 0.986 125 V HN 0.858 nan 8.190 nan 0.000 0.462 126 Q N 2.189 121.961 119.800 -0.047 0.000 2.337 126 Q HA 0.025 4.363 4.340 -0.004 0.000 0.270 126 Q C -0.270 175.730 176.000 0.000 0.000 1.002 126 Q CA -0.361 55.436 55.803 -0.010 0.000 0.888 126 Q CB 0.589 29.338 28.738 0.019 0.000 1.222 126 Q HN 0.770 nan 8.270 nan 0.000 0.400 127 D N 2.365 122.776 120.400 0.019 0.000 2.363 127 D HA 0.191 4.829 4.640 -0.004 0.000 0.263 127 D C -0.970 175.377 176.300 0.079 0.000 1.258 127 D CA 0.284 54.316 54.000 0.054 0.000 0.907 127 D CB 0.444 41.273 40.800 0.049 0.000 1.107 127 D HN 0.581 nan 8.370 nan 0.000 0.495 128 A N 4.574 127.467 122.820 0.120 0.000 2.340 128 A HA 0.539 4.857 4.320 -0.004 0.000 0.268 128 A C 0.358 178.024 177.584 0.137 0.000 1.100 128 A CA -0.376 51.739 52.037 0.131 0.000 0.803 128 A CB 0.567 19.671 19.000 0.174 0.000 1.043 128 A HN 0.625 nan 8.150 nan 0.000 0.488 129 R N 0.167 120.736 120.500 0.116 0.000 2.532 129 R HA 0.568 4.905 4.340 -0.004 0.000 0.295 129 R C 0.439 176.833 176.300 0.157 0.000 0.968 129 R CA 0.015 56.190 56.100 0.124 0.000 0.916 129 R CB 1.830 32.170 30.300 0.067 0.000 1.124 129 R HN 0.911 nan 8.270 nan 0.000 0.463 130 T N -1.008 113.679 114.554 0.221 0.000 2.922 130 T HA 0.284 4.631 4.350 -0.004 0.000 0.281 130 T C 0.655 175.563 174.700 0.346 0.000 1.005 130 T CA -0.861 61.415 62.100 0.294 0.000 0.982 130 T CB 0.690 69.771 68.868 0.355 0.000 1.158 130 T HN 0.174 nan 8.240 nan 0.000 0.566 131 L N 0.907 122.358 121.223 0.379 0.000 2.592 131 L HA 0.295 4.633 4.340 -0.004 0.000 0.227 131 L C 0.440 177.493 176.870 0.304 0.000 1.127 131 L CA 0.300 55.410 54.840 0.449 0.000 0.884 131 L CB -0.652 41.617 42.059 0.350 0.000 1.065 131 L HN 0.523 nan 8.230 nan 0.000 0.457 132 V N 1.069 121.069 119.914 0.144 0.000 2.521 132 V HA 0.107 4.224 4.120 -0.004 0.000 0.286 132 V C 0.489 176.523 176.094 -0.101 0.000 1.034 132 V CA -0.115 62.148 62.300 -0.061 0.000 1.045 132 V CB 1.083 32.751 31.823 -0.258 0.000 0.974 132 V HN 0.291 nan 8.190 nan 0.000 0.480 133 R N 3.894 124.295 120.500 -0.165 0.000 2.532 133 R HA 0.506 4.844 4.340 -0.004 0.000 0.297 133 R C 0.081 176.285 176.300 -0.161 0.000 0.984 133 R CA -0.615 55.331 56.100 -0.257 0.000 0.884 133 R CB 1.165 31.225 30.300 -0.400 0.000 1.182 133 R HN 0.446 nan 8.270 nan 0.000 0.442 134 R N 2.500 122.918 120.500 -0.137 0.000 2.586 134 R HA 0.332 4.669 4.340 -0.004 0.000 0.306 134 R C -0.197 176.051 176.300 -0.086 0.000 1.079 134 R CA -0.217 55.827 56.100 -0.093 0.000 1.083 134 R CB -0.338 29.916 30.300 -0.075 0.000 1.306 134 R HN 0.715 nan 8.270 nan 0.000 0.567 135 N N -1.950 116.681 118.700 -0.116 0.000 2.424 135 N HA -0.154 4.584 4.740 -0.004 0.000 0.212 135 N C 1.050 176.483 175.510 -0.129 0.000 1.658 135 N CA 1.590 54.579 53.050 -0.103 0.000 3.361 135 N CB -1.349 37.101 38.487 -0.062 0.000 1.477 135 N HN 0.258 nan 8.380 nan 0.000 1.107 136 G N 0.153 108.891 108.800 -0.104 0.000 2.557 136 G HA2 0.140 4.098 3.960 -0.004 0.000 0.213 136 G HA3 0.140 4.098 3.960 -0.004 0.000 0.213 136 G C 0.157 174.979 174.900 -0.129 0.000 1.221 136 G CA 1.536 46.581 45.100 -0.091 0.000 0.832 136 G HN 0.558 nan 8.290 nan 0.000 0.556 137 T N -0.223 114.278 114.554 -0.090 0.000 2.910 137 T HA 0.538 4.885 4.350 -0.004 0.000 0.293 137 T C -0.640 173.999 174.700 -0.102 0.000 1.015 137 T CA -0.619 61.459 62.100 -0.036 0.000 1.094 137 T CB 1.542 70.427 68.868 0.029 0.000 0.968 137 T HN -0.021 nan 8.240 nan 0.000 0.521 138 F N 1.666 121.626 119.950 0.017 0.000 2.424 138 F HA 0.383 4.908 4.527 -0.004 0.000 0.356 138 F C 0.498 176.308 175.800 0.017 0.000 1.110 138 F CA -0.959 57.053 58.000 0.020 0.000 1.161 138 F CB 0.332 39.353 39.000 0.037 0.000 1.115 138 F HN 0.329 nan 8.300 nan 0.000 0.507 139 L N 3.103 124.407 121.223 0.135 0.000 2.418 139 L HA 0.355 4.692 4.340 -0.004 0.000 0.265 139 L C 0.515 177.455 176.870 0.115 0.000 1.143 139 L CA -0.622 54.267 54.840 0.082 0.000 0.809 139 L CB 0.743 42.804 42.059 0.004 0.000 1.124 139 L HN 0.605 nan 8.230 nan 0.000 0.456 140 S N 0.974 116.737 115.700 0.104 0.000 2.614 140 S HA 0.157 4.625 4.470 -0.004 0.000 0.265 140 S C 0.782 175.479 174.600 0.162 0.000 1.303 140 S CA -0.769 57.510 58.200 0.132 0.000 1.000 140 S CB 1.092 64.362 63.200 0.117 0.000 0.935 140 S HN 0.560 nan 8.310 nan 0.000 0.551 141 L N 0.541 121.899 121.223 0.224 0.000 2.083 141 L HA -0.001 4.336 4.340 -0.004 0.000 0.209 141 L C 2.569 179.637 176.870 0.330 0.000 1.083 141 L CA 1.727 56.769 54.840 0.337 0.000 0.752 141 L CB -0.669 41.580 42.059 0.316 0.000 0.899 141 L HN 0.793 nan 8.230 nan 0.000 0.433 142 R N -0.043 120.594 120.500 0.228 0.000 2.152 142 R HA -0.039 4.299 4.340 -0.004 0.000 0.232 142 R C 2.046 178.434 176.300 0.147 0.000 1.117 142 R CA 1.461 57.675 56.100 0.190 0.000 0.981 142 R CB -0.669 29.717 30.300 0.143 0.000 0.870 142 R HN 0.461 nan 8.270 nan 0.000 0.451 143 A N -0.551 122.335 122.820 0.109 0.000 1.968 143 A HA -0.007 4.310 4.320 -0.004 0.000 0.217 143 A C 2.123 179.714 177.584 0.011 0.000 1.169 143 A CA 1.438 53.506 52.037 0.051 0.000 0.638 143 A CB -0.253 18.765 19.000 0.030 0.000 0.812 143 A HN 0.176 nan 8.150 nan 0.000 0.446 144 V N -1.804 118.108 119.914 -0.002 0.000 2.331 144 V HA -0.089 4.029 4.120 -0.004 0.000 0.242 144 V C 2.090 178.098 176.094 -0.143 0.000 1.034 144 V CA 1.585 63.789 62.300 -0.160 0.000 1.027 144 V CB -0.879 30.734 31.823 -0.349 0.000 0.667 144 V HN 0.539 nan 8.190 nan 0.000 0.457 145 F N 0.520 120.584 119.950 0.189 0.000 2.569 145 F HA 0.430 4.955 4.527 -0.003 0.000 0.295 145 F C 1.908 177.785 175.800 0.129 0.000 1.115 145 F CA 0.668 58.788 58.000 0.199 0.000 1.450 145 F CB -0.806 38.254 39.000 0.100 0.000 1.107 145 F HN 0.286 nan 8.300 nan 0.000 0.563 146 G N 0.830 109.764 108.800 0.223 0.000 2.611 146 G HA2 -0.456 3.501 3.960 -0.004 0.000 0.301 146 G HA3 -0.456 3.501 3.960 -0.004 0.000 0.301 146 G C 1.280 176.260 174.900 0.133 0.000 1.233 146 G CA 0.657 45.842 45.100 0.141 0.000 0.993 146 G HN 0.285 nan 8.290 nan 0.000 0.553 147 K N 0.359 120.819 120.400 0.100 0.000 2.362 147 K HA -0.071 4.247 4.320 -0.004 0.000 0.200 147 K C 1.986 178.630 176.600 0.072 0.000 1.046 147 K CA 1.535 57.864 56.287 0.070 0.000 0.952 147 K CB -0.254 32.277 32.500 0.052 0.000 0.753 147 K HN 0.444 nan 8.250 nan 0.000 0.466 148 D N 0.761 121.237 120.400 0.126 0.000 2.178 148 D HA -0.129 4.509 4.640 -0.004 0.000 0.201 148 D C 0.320 176.619 176.300 -0.000 0.000 0.980 148 D CA 0.555 54.622 54.000 0.112 0.000 0.842 148 D CB 0.015 40.973 40.800 0.263 0.000 0.948 148 D HN 0.079 nan 8.370 nan 0.000 0.472 149 L N 1.260 122.482 121.223 -0.001 0.000 2.360 149 L HA 0.220 4.557 4.340 -0.004 0.000 0.276 149 L C -0.129 176.630 176.870 -0.185 0.000 1.121 149 L CA 0.167 54.906 54.840 -0.168 0.000 0.845 149 L CB 0.363 42.362 42.059 -0.100 0.000 1.143 149 L HN -0.106 nan 8.230 nan 0.000 0.452 150 N N 3.592 122.112 118.700 -0.301 0.000 2.629 150 N HA 0.460 5.198 4.740 -0.004 0.000 0.279 150 N C -1.722 173.552 175.510 -0.393 0.000 1.344 150 N CA -0.475 52.445 53.050 -0.217 0.000 0.789 150 N CB 1.751 40.180 38.487 -0.098 0.000 1.508 150 N HN 0.417 nan 8.380 nan 0.000 0.516 151 Y N -0.316 119.975 120.300 -0.014 0.000 2.492 151 Y HA 0.334 4.881 4.550 -0.004 0.000 0.346 151 Y C -0.146 175.909 175.900 0.258 0.000 0.997 151 Y CA -0.452 57.707 58.100 0.097 0.000 1.025 151 Y CB 2.306 40.809 38.460 0.072 0.000 1.263 151 Y HN 0.248 nan 8.280 nan 0.000 0.454 152 T N 3.828 118.625 114.554 0.406 0.000 2.856 152 T HA 0.551 4.899 4.350 -0.004 0.000 0.283 152 T C -1.533 173.154 174.700 -0.023 0.000 1.008 152 T CA -0.547 61.651 62.100 0.163 0.000 0.997 152 T CB 1.125 69.952 68.868 -0.068 0.000 0.992 152 T HN 0.412 nan 8.240 nan 0.000 0.454 153 L N 3.622 124.610 121.223 -0.391 0.000 2.322 153 L HA 0.592 4.930 4.340 -0.004 0.000 0.281 153 L C -1.694 174.968 176.870 -0.347 0.000 1.014 153 L CA -0.584 53.895 54.840 -0.602 0.000 0.815 153 L CB 0.738 42.030 42.059 -1.278 0.000 1.247 153 L HN 0.580 nan 8.230 nan 0.000 0.421 154 Y N 5.728 126.110 120.300 0.135 0.000 2.335 154 Y HA 0.523 5.070 4.550 -0.004 0.000 0.339 154 Y C -0.686 175.464 175.900 0.416 0.000 0.987 154 Y CA -0.201 58.074 58.100 0.291 0.000 1.140 154 Y CB 0.949 39.617 38.460 0.347 0.000 1.173 154 Y HN 0.562 nan 8.280 nan 0.000 0.486 155 Y N 1.198 121.687 120.300 0.315 0.000 2.512 155 Y HA 0.825 5.374 4.550 -0.002 0.000 0.348 155 Y C -1.443 174.725 175.900 0.447 0.000 0.990 155 Y CA -2.504 55.719 58.100 0.205 0.000 1.033 155 Y CB 1.113 39.551 38.460 -0.036 0.000 1.259 155 Y HN 0.619 nan 8.280 nan 0.000 0.461 156 W N 0.937 122.406 121.300 0.282 0.000 3.005 156 W HA 0.802 5.461 4.660 -0.001 0.000 0.343 156 W C -1.538 175.125 176.519 0.239 0.000 1.243 156 W CA -1.702 55.748 57.345 0.174 0.000 1.186 156 W CB 0.966 30.458 29.460 0.053 0.000 1.453 156 W HN 0.713 nan 8.180 nan 0.000 0.575 164 K N 0.579 120.877 120.400 -0.170 0.000 2.306 164 K HA 0.627 4.945 4.320 -0.004 0.000 0.236 164 K C -0.272 176.184 176.600 -0.241 0.000 1.013 164 K CA -0.769 55.358 56.287 -0.268 0.000 0.857 164 K CB 1.940 34.166 32.500 -0.456 0.000 1.214 164 K HN 0.684 nan 8.250 nan 0.000 0.449 165 T N -3.233 111.284 114.554 -0.062 0.000 2.901 165 T HA 0.822 5.170 4.350 -0.004 0.000 0.293 165 T C -0.832 173.951 174.700 0.139 0.000 1.084 165 T CA -0.856 61.250 62.100 0.010 0.000 1.008 165 T CB 1.914 70.700 68.868 -0.136 0.000 1.170 165 T HN 0.803 nan 8.240 nan 0.000 0.509 166 A N 0.572 123.429 122.820 0.062 0.000 2.527 166 A HA 0.929 5.246 4.320 -0.004 0.000 0.293 166 A C -0.273 177.384 177.584 0.122 0.000 1.117 166 A CA -0.838 51.243 52.037 0.073 0.000 0.723 166 A CB 1.796 20.794 19.000 -0.003 0.000 1.313 166 A HN 1.171 nan 8.150 nan 0.000 0.411 167 T N -0.727 113.950 114.554 0.205 0.000 2.896 167 T HA 0.766 5.113 4.350 -0.004 0.000 0.297 167 T C -0.910 173.899 174.700 0.181 0.000 1.108 167 T CA 0.167 62.413 62.100 0.244 0.000 1.004 167 T CB 1.851 70.781 68.868 0.104 0.000 1.159 167 T HN 1.432 nan 8.240 nan 0.000 0.499 168 T N 1.395 115.980 114.554 0.052 0.000 2.853 168 T HA 0.426 4.774 4.350 -0.004 0.000 0.311 168 T C 0.089 174.741 174.700 -0.080 0.000 1.307 168 T CA -0.559 61.467 62.100 -0.124 0.000 1.019 168 T CB 1.716 70.298 68.868 -0.476 0.000 1.264 168 T HN 0.683 nan 8.240 nan 0.000 0.497 169 N N 0.196 118.855 118.700 -0.069 0.000 2.254 169 N HA 0.155 4.893 4.740 -0.004 0.000 0.190 169 N C 0.898 176.397 175.510 -0.019 0.000 1.107 169 N CA 0.436 53.467 53.050 -0.032 0.000 0.869 169 N CB 0.432 38.908 38.487 -0.019 0.000 0.983 169 N HN 0.771 nan 8.380 nan 0.000 0.487 170 T N -2.467 112.050 114.554 -0.062 0.000 2.850 170 T HA 0.287 4.635 4.350 -0.004 0.000 0.269 170 T C 0.479 175.140 174.700 -0.065 0.000 1.075 170 T CA -0.354 61.717 62.100 -0.048 0.000 0.987 170 T CB 0.364 69.183 68.868 -0.082 0.000 1.889 170 T HN -0.184 nan 8.240 nan 0.000 0.584 171 N N 0.713 119.338 118.700 -0.125 0.000 2.203 171 N HA 0.225 4.962 4.740 -0.004 0.000 0.207 171 N C -0.762 174.553 175.510 -0.324 0.000 1.130 171 N CA -0.164 52.746 53.050 -0.233 0.000 0.861 171 N CB 0.348 38.748 38.487 -0.144 0.000 1.005 171 N HN 0.492 nan 8.380 nan 0.000 0.507 172 E N 0.007 120.004 120.200 -0.340 0.000 2.256 172 E HA 0.320 4.668 4.350 -0.004 0.000 0.267 172 E C -1.007 175.346 176.600 -0.412 0.000 0.892 172 E CA -0.545 55.685 56.400 -0.284 0.000 0.775 172 E CB 1.723 31.337 29.700 -0.143 0.000 1.207 172 E HN -0.053 nan 8.360 nan 0.000 0.420 173 F N 1.236 121.107 119.950 -0.131 0.000 2.507 173 F HA 0.405 4.930 4.527 -0.004 0.000 0.325 173 F C -0.311 175.383 175.800 -0.177 0.000 1.116 173 F CA -1.074 56.830 58.000 -0.160 0.000 0.930 173 F CB 1.537 40.401 39.000 -0.226 0.000 1.146 173 F HN 0.187 nan 8.300 nan 0.000 0.447 174 L N 6.490 127.725 121.223 0.020 0.000 2.471 174 L HA 0.624 4.961 4.340 -0.004 0.000 0.263 174 L C -0.839 175.982 176.870 -0.081 0.000 0.985 174 L CA -0.613 54.195 54.840 -0.053 0.000 0.868 174 L CB 0.777 42.807 42.059 -0.047 0.000 1.203 174 L HN 0.544 nan 8.230 nan 0.000 0.429 175 I N -0.728 119.745 120.570 -0.162 0.000 2.957 175 I HA 0.649 4.817 4.170 -0.004 0.000 0.310 175 I C -0.912 175.088 176.117 -0.195 0.000 1.063 175 I CA -0.796 60.386 61.300 -0.198 0.000 1.033 175 I CB 2.216 39.999 38.000 -0.362 0.000 1.230 175 I HN 0.272 nan 8.210 nan 0.000 0.447 176 D N 3.840 124.157 120.400 -0.138 0.000 2.264 176 D HA 0.484 5.121 4.640 -0.004 0.000 0.250 176 D C -0.101 176.135 176.300 -0.106 0.000 1.113 176 D CA 0.125 54.069 54.000 -0.092 0.000 0.871 176 D CB 2.222 43.002 40.800 -0.034 0.000 1.167 176 D HN 0.560 nan 8.370 nan 0.000 0.447 177 V N -0.929 118.930 119.914 -0.092 0.000 3.160 177 V HA 0.484 4.601 4.120 -0.004 0.000 0.310 177 V C -0.480 175.670 176.094 0.092 0.000 1.181 177 V CA -1.127 61.141 62.300 -0.053 0.000 1.047 177 V CB 2.445 34.070 31.823 -0.330 0.000 1.068 177 V HN 0.211 nan 8.190 nan 0.000 0.441 178 D N 1.934 122.473 120.400 0.232 0.000 2.312 178 D HA 0.225 4.862 4.640 -0.004 0.000 0.252 178 D C -0.085 176.323 176.300 0.180 0.000 1.150 178 D CA 0.019 54.129 54.000 0.184 0.000 0.870 178 D CB 1.744 42.651 40.800 0.178 0.000 1.153 178 D HN 0.702 nan 8.370 nan 0.000 0.457 179 K N 0.531 120.996 120.400 0.108 0.000 2.414 179 K HA 0.155 4.472 4.320 -0.004 0.000 0.272 179 K C 1.120 177.766 176.600 0.075 0.000 0.993 179 K CA 0.548 56.888 56.287 0.088 0.000 0.964 179 K CB 0.355 32.889 32.500 0.056 0.000 0.925 179 K HN 0.581 nan 8.250 nan 0.000 0.487 180 G N 1.976 110.817 108.800 0.068 0.000 2.189 180 G HA2 -0.238 3.720 3.960 -0.004 0.000 0.267 180 G HA3 -0.238 3.720 3.960 -0.004 0.000 0.267 180 G C -0.242 174.670 174.900 0.021 0.000 0.975 180 G CA 0.392 45.517 45.100 0.042 0.000 0.644 180 G HN 0.632 nan 8.290 nan 0.000 0.537 181 E N 0.815 121.032 120.200 0.028 0.000 2.174 181 E HA 0.275 4.623 4.350 -0.004 0.000 0.282 181 E C -0.102 176.388 176.600 -0.183 0.000 0.992 181 E CA -0.605 55.739 56.400 -0.093 0.000 0.803 181 E CB 0.838 30.474 29.700 -0.106 0.000 1.090 181 E HN 0.279 nan 8.360 nan 0.000 0.396 182 N N 2.512 121.068 118.700 -0.241 0.000 2.518 182 N HA 0.171 4.909 4.740 -0.004 0.000 0.283 182 N C -1.085 174.164 175.510 -0.434 0.000 1.119 182 N CA 0.036 52.971 53.050 -0.192 0.000 0.983 182 N CB 0.562 38.994 38.487 -0.091 0.000 1.139 182 N HN 0.285 nan 8.380 nan 0.000 0.465 183 Y N 0.157 120.446 120.300 -0.018 0.000 2.549 183 Y HA 0.480 5.027 4.550 -0.005 0.000 0.339 183 Y C 0.170 175.915 175.900 -0.257 0.000 1.053 183 Y CA -0.650 57.405 58.100 -0.076 0.000 1.105 183 Y CB 1.555 40.038 38.460 0.038 0.000 1.258 183 Y HN 0.314 nan 8.280 nan 0.000 0.478 184 c N 2.659 121.012 118.600 -0.411 0.000 2.712 184 c HA 0.837 5.405 4.570 -0.004 0.000 0.308 184 c C -1.088 172.220 174.090 -1.304 0.000 1.201 184 c CA -1.075 54.687 56.329 -0.946 0.000 1.554 184 c CB 0.156 42.150 42.510 -0.861 0.000 2.117 184 c HN 0.721 nan 8.230 nan 0.000 0.480 185 F N 0.126 119.552 119.950 -0.873 0.000 2.817 185 F HA 0.858 5.383 4.527 -0.005 0.000 0.317 185 F C -0.477 175.197 175.800 -0.210 0.000 1.168 185 F CA -0.802 56.840 58.000 -0.596 0.000 0.911 185 F CB 0.783 39.571 39.000 -0.354 0.000 1.337 185 F HN 0.579 nan 8.300 nan 0.000 0.464 186 S N 0.228 116.105 115.700 0.295 0.000 2.570 186 S HA 0.862 5.329 4.470 -0.004 0.000 0.270 186 S C -1.229 173.564 174.600 0.322 0.000 1.149 186 S CA -0.231 58.143 58.200 0.289 0.000 0.837 186 S CB 1.335 64.712 63.200 0.294 0.000 1.124 186 S HN 1.981 nan 8.310 nan 0.000 0.465 187 V N -1.203 118.872 119.914 0.268 0.000 3.103 187 V HA 0.901 5.019 4.120 -0.004 0.000 0.318 187 V C -0.847 175.443 176.094 0.328 0.000 1.114 187 V CA -0.717 61.736 62.300 0.255 0.000 1.020 187 V CB 1.469 33.433 31.823 0.234 0.000 1.085 187 V HN 1.237 nan 8.190 nan 0.000 0.446 188 Q N 0.891 120.913 119.800 0.371 0.000 2.320 188 Q HA 0.719 5.056 4.340 -0.004 0.000 0.272 188 Q C -1.034 175.168 176.000 0.336 0.000 1.023 188 Q CA -0.511 55.495 55.803 0.338 0.000 0.855 188 Q CB 2.216 31.167 28.738 0.354 0.000 1.367 188 Q HN 1.489 nan 8.270 nan 0.000 0.406 189 A N 2.543 125.482 122.820 0.199 0.000 2.363 189 A HA 0.645 4.963 4.320 -0.004 0.000 0.270 189 A C -0.780 176.695 177.584 -0.182 0.000 1.121 189 A CA -0.216 51.722 52.037 -0.165 0.000 0.800 189 A CB 0.667 19.572 19.000 -0.159 0.000 1.052 189 A HN 0.451 nan 8.150 nan 0.000 0.493 190 V N 3.366 123.105 119.914 -0.292 0.000 2.686 190 V HA 0.384 4.501 4.120 -0.004 0.000 0.306 190 V C -0.528 175.415 176.094 -0.252 0.000 1.065 190 V CA -0.179 62.005 62.300 -0.195 0.000 0.894 190 V CB 1.782 33.552 31.823 -0.088 0.000 1.004 190 V HN 0.743 nan 8.190 nan 0.000 0.424 191 I N 6.487 126.914 120.570 -0.238 0.000 2.460 191 I HA 0.292 4.459 4.170 -0.004 0.000 0.277 191 I C -1.219 174.818 176.117 -0.133 0.000 1.057 191 I CA -1.706 59.452 61.300 -0.237 0.000 1.179 191 I CB 2.281 40.067 38.000 -0.357 0.000 1.329 191 I HN 0.487 nan 8.210 nan 0.000 0.478 192 P HA -0.192 nan 4.420 nan 0.000 0.218 192 P C 1.282 178.565 177.300 -0.028 0.000 1.146 192 P CA 1.358 64.431 63.100 -0.045 0.000 0.813 192 P CB 0.196 31.878 31.700 -0.030 0.000 0.778 193 S N -1.142 114.545 115.700 -0.022 0.000 2.428 193 S HA -0.038 4.429 4.470 -0.004 0.000 0.230 193 S C 1.319 175.917 174.600 -0.003 0.000 1.014 193 S CA 0.103 58.306 58.200 0.004 0.000 0.957 193 S CB -0.723 62.501 63.200 0.040 0.000 0.784 193 S HN 0.137 nan 8.310 nan 0.000 0.499 194 R N 1.430 121.910 120.500 -0.034 0.000 2.774 194 R HA 0.250 4.587 4.340 -0.004 0.000 0.269 194 R C 1.014 177.299 176.300 -0.025 0.000 1.068 194 R CA 0.118 56.195 56.100 -0.038 0.000 1.180 194 R CB 0.315 30.566 30.300 -0.080 0.000 1.077 194 R HN 0.313 nan 8.270 nan 0.000 0.513 195 K N 1.125 121.514 120.400 -0.018 0.000 2.348 195 K HA 0.060 4.378 4.320 -0.004 0.000 0.194 195 K C 0.589 177.181 176.600 -0.012 0.000 1.052 195 K CA 0.292 56.573 56.287 -0.010 0.000 1.004 195 K CB 0.439 32.938 32.500 -0.002 0.000 0.873 195 K HN 0.447 nan 8.250 nan 0.000 0.523 196 R N 0.480 120.968 120.500 -0.020 0.000 2.764 196 R HA 0.261 4.598 4.340 -0.004 0.000 0.270 196 R C -1.113 175.167 176.300 -0.034 0.000 1.014 196 R CA -0.596 55.493 56.100 -0.018 0.000 0.904 196 R CB 0.590 30.886 30.300 -0.005 0.000 1.236 196 R HN -0.074 nan 8.270 nan 0.000 0.466 197 K N 0.740 121.122 120.400 -0.031 0.000 3.117 197 K HA -0.219 4.099 4.320 -0.004 0.000 0.269 197 K C 0.609 177.163 176.600 -0.077 0.000 1.098 197 K CA 1.384 57.643 56.287 -0.046 0.000 0.785 197 K CB -1.126 31.344 32.500 -0.051 0.000 1.242 197 K HN 0.739 nan 8.250 nan 0.000 0.491 198 Q N -0.136 119.625 119.800 -0.064 0.000 2.230 198 Q HA -0.023 4.315 4.340 -0.004 0.000 0.202 198 Q C 0.389 176.334 176.000 -0.091 0.000 0.963 198 Q CA 1.030 56.783 55.803 -0.084 0.000 0.866 198 Q CB 0.227 28.932 28.738 -0.054 0.000 0.931 198 Q HN 0.331 nan 8.270 nan 0.000 0.452 199 R N -0.044 120.423 120.500 -0.054 0.000 2.854 199 R HA 0.395 4.733 4.340 -0.004 0.000 0.271 199 R C -0.496 175.789 176.300 -0.025 0.000 0.996 199 R CA -0.393 55.688 56.100 -0.030 0.000 0.961 199 R CB 1.838 32.152 30.300 0.024 0.000 1.182 199 R HN 0.014 nan 8.270 nan 0.000 0.479 200 S N 0.874 116.572 115.700 -0.003 0.000 2.758 200 S HA 0.605 5.073 4.470 -0.004 0.000 0.292 200 S C -2.428 172.199 174.600 0.046 0.000 1.131 200 S CA -1.404 56.804 58.200 0.013 0.000 0.997 200 S CB 1.468 64.685 63.200 0.028 0.000 1.111 200 S HN 0.226 nan 8.310 nan 0.000 0.552 201 P HA 0.296 nan 4.420 nan 0.000 0.274 201 P C -0.595 176.755 177.300 0.082 0.000 1.246 201 P CA -0.454 62.674 63.100 0.047 0.000 0.795 201 P CB 0.266 31.988 31.700 0.036 0.000 1.006 202 E N -0.110 120.135 120.200 0.076 0.000 2.373 202 E HA 0.221 4.569 4.350 -0.004 0.000 0.263 202 E C 0.401 177.066 176.600 0.110 0.000 1.073 202 E CA -0.356 56.116 56.400 0.120 0.000 0.894 202 E CB 0.468 30.214 29.700 0.076 0.000 1.008 202 E HN 0.457 nan 8.360 nan 0.000 0.420 203 S N 2.043 117.828 115.700 0.142 0.000 2.641 203 S HA 0.240 4.708 4.470 -0.004 0.000 0.261 203 S C 0.429 175.082 174.600 0.088 0.000 1.257 203 S CA -0.831 57.438 58.200 0.114 0.000 0.983 203 S CB 0.367 63.646 63.200 0.130 0.000 0.990 203 S HN 0.370 nan 8.310 nan 0.000 0.572 204 L N 0.947 122.208 121.223 0.063 0.000 2.483 204 L HA 0.193 4.530 4.340 -0.004 0.000 0.275 204 L C 0.777 177.653 176.870 0.011 0.000 1.220 204 L CA -0.162 54.699 54.840 0.035 0.000 0.833 204 L CB 0.062 42.136 42.059 0.025 0.000 1.102 204 L HN 0.705 nan 8.230 nan 0.000 0.490 205 T N 1.737 116.280 114.554 -0.019 0.000 2.889 205 T HA 0.293 4.641 4.350 -0.004 0.000 0.291 205 T C -0.187 174.340 174.700 -0.288 0.000 0.995 205 T CA -0.599 61.433 62.100 -0.114 0.000 1.092 205 T CB 1.027 69.898 68.868 0.006 0.000 0.954 205 T HN 0.388 nan 8.240 nan 0.000 0.506 206 E N 0.637 120.441 120.200 -0.660 0.000 2.336 206 E HA 0.594 4.942 4.350 -0.004 0.000 0.267 206 E C -1.081 174.799 176.600 -1.200 0.000 0.906 206 E CA -0.604 55.280 56.400 -0.861 0.000 0.781 206 E CB 2.053 31.138 29.700 -1.025 0.000 1.261 206 E HN 0.580 nan 8.360 nan 0.000 0.436 207 c N 0.558 118.669 118.600 -0.814 0.000 2.698 207 c HA 0.534 5.101 4.570 -0.004 0.000 0.309 207 c C 0.667 174.599 174.090 -0.263 0.000 1.186 207 c CA -0.740 55.259 56.329 -0.551 0.000 1.474 207 c CB 1.399 43.731 42.510 -0.296 0.000 2.020 207 c HN 0.868 nan 8.230 nan 0.000 0.474 208 T N 0.000 114.527 114.554 -0.045 0.000 3.816 208 T HA 0.000 4.348 4.350 -0.004 0.000 0.228 208 T CA 0.000 62.207 62.100 0.179 0.000 1.349 208 T CB 0.000 69.026 68.868 0.263 0.000 0.612 208 T HN 0.000 nan 8.240 nan 0.000 0.658