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 2o01_1_D DATA FIRST_RESID 19 DATA SEQUENCE ELDPNTPSPI FAGSTGGLLR KAQVEEFYVI TWESPKEQIF EMPTGGAAIM DATA SEQUENCE REGPNLLKLA RKEQCLALGT RLRSKYKIKY QFYRVFPSGE VQYLHPKDGV DATA SEQUENCE YPEKVNPGRQ GVGLNMRSIG KNVSPIEVKF TGKQPYDL 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 19 E HA 0.000 nan 4.350 nan 0.000 0.291 19 E C 0.000 176.596 176.600 -0.007 0.000 1.382 19 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 19 E CB 0.000 29.695 29.700 -0.009 0.000 0.812 20 L N 2.392 123.611 121.223 -0.006 0.000 2.319 20 L HA 0.562 4.901 4.340 -0.001 0.000 0.267 20 L C -0.333 176.535 176.870 -0.003 0.000 1.011 20 L CA 0.311 55.148 54.840 -0.006 0.000 0.818 20 L CB 1.442 43.497 42.059 -0.007 0.000 1.316 20 L HN 0.488 nan 8.230 nan 0.000 0.432 21 D N 1.879 122.278 120.400 -0.001 0.000 10.631 21 D HA -0.122 4.518 4.640 -0.001 0.000 0.324 21 D C -2.173 174.128 176.300 0.003 0.000 3.157 21 D CA -0.592 53.409 54.000 0.002 0.000 2.757 21 D CB -0.612 40.189 40.800 0.002 0.000 1.248 21 D HN 0.421 nan 8.370 nan 0.000 0.953 22 P HA -0.236 nan 4.420 nan 0.000 0.228 22 P C 0.364 177.670 177.300 0.011 0.000 0.821 22 P CA 1.613 64.719 63.100 0.010 0.000 1.093 22 P CB -0.672 31.037 31.700 0.015 0.000 0.688 23 N N 1.169 119.878 118.700 0.016 0.000 1.464 23 N HA -0.173 4.567 4.740 -0.001 0.000 0.385 23 N C -0.453 175.065 175.510 0.014 0.000 1.201 23 N CA 1.646 54.707 53.050 0.019 0.000 0.758 23 N CB -0.414 38.087 38.487 0.022 0.000 0.965 23 N HN 0.497 nan 8.380 nan 0.000 0.543 24 T N 1.183 115.745 114.554 0.013 0.000 3.317 24 T HA 0.391 4.741 4.350 -0.001 0.000 0.361 24 T C -1.799 172.898 174.700 -0.005 0.000 1.499 24 T CA -1.113 60.989 62.100 0.003 0.000 1.529 24 T CB 1.371 70.239 68.868 -0.000 0.000 0.997 24 T HN 0.516 nan 8.240 nan 0.000 0.624 25 P HA 0.543 nan 4.420 nan 0.000 0.338 25 P C -0.270 177.001 177.300 -0.047 0.000 1.417 25 P CA -0.382 62.714 63.100 -0.007 0.000 0.868 25 P CB 0.196 31.915 31.700 0.031 0.000 2.131 26 S N -1.340 114.336 115.700 -0.040 0.000 3.759 26 S HA 0.033 4.502 4.470 -0.001 0.000 0.780 26 S C -2.861 171.659 174.600 -0.134 0.000 0.456 26 S CA -0.225 57.940 58.200 -0.057 0.000 1.341 26 S CB -2.276 60.889 63.200 -0.059 0.000 0.718 26 S HN 0.455 nan 8.310 nan 0.000 1.008 27 P HA -0.062 nan 4.420 nan 0.000 0.239 27 P C -0.520 176.831 177.300 0.084 0.000 1.054 27 P CA 1.095 64.236 63.100 0.068 0.000 0.765 27 P CB -0.224 31.506 31.700 0.051 0.000 0.584 28 I N 2.159 122.828 120.570 0.165 0.000 2.639 28 I HA 0.303 4.472 4.170 -0.001 0.000 0.293 28 I C 0.530 176.880 176.117 0.388 0.000 1.762 28 I CA -0.461 60.982 61.300 0.239 0.000 0.993 28 I CB 1.381 39.449 38.000 0.113 0.000 1.518 28 I HN 0.508 nan 8.210 nan 0.000 0.517 29 F N 2.995 122.965 119.950 0.033 0.000 3.110 29 F HA 0.729 5.256 4.527 -0.001 0.000 0.415 29 F C 0.349 176.164 175.800 0.025 0.000 1.036 29 F CA 0.232 58.252 58.000 0.034 0.000 0.860 29 F CB -0.148 38.883 39.000 0.051 0.000 1.568 29 F HN 0.942 nan 8.300 nan 0.000 0.517 30 A N 1.329 123.830 122.820 -0.532 0.000 5.721 30 A HA 0.225 4.544 4.320 -0.001 0.000 0.232 30 A C 0.385 177.485 177.584 -0.806 0.000 2.375 30 A CA -0.083 51.647 52.037 -0.512 0.000 0.704 30 A CB -2.193 16.655 19.000 -0.254 0.000 0.895 30 A HN 1.660 nan 8.150 nan 0.000 0.331 31 G N -0.678 107.853 108.800 -0.449 0.000 2.428 31 G HA2 0.687 4.646 3.960 -0.001 0.000 0.320 31 G HA3 0.687 4.646 3.960 -0.001 0.000 0.320 31 G C -0.141 174.630 174.900 -0.214 0.000 1.098 31 G CA 1.284 46.204 45.100 -0.301 0.000 0.984 31 G HN 2.254 nan 8.290 nan 0.000 0.444 32 S N 2.273 117.869 115.700 -0.174 0.000 2.325 32 S HA 0.376 4.845 4.470 -0.001 0.000 0.228 32 S C 1.115 175.740 174.600 0.042 0.000 0.942 32 S CA 0.962 59.140 58.200 -0.035 0.000 1.070 32 S CB 0.001 63.212 63.200 0.019 0.000 1.232 32 S HN 2.104 nan 8.310 nan 0.000 0.405 33 T N 2.490 117.058 114.554 0.023 0.000 11.912 33 T HA -0.344 4.006 4.350 -0.001 0.000 0.419 33 T C 1.719 176.456 174.700 0.063 0.000 1.441 33 T CA 2.431 64.553 62.100 0.037 0.000 2.397 33 T CB -2.139 66.747 68.868 0.029 0.000 2.874 33 T HN 1.989 nan 8.240 nan 0.000 0.903 34 G N 2.654 111.506 108.800 0.086 0.000 3.302 34 G HA2 0.476 4.435 3.960 -0.001 0.000 0.220 34 G HA3 0.476 4.435 3.960 -0.001 0.000 0.220 34 G C 0.534 175.479 174.900 0.074 0.000 1.297 34 G CA 0.234 45.379 45.100 0.075 0.000 1.213 34 G HN 1.765 nan 8.290 nan 0.000 0.508 35 G N -0.615 108.233 108.800 0.080 0.000 2.093 35 G HA2 0.515 4.475 3.960 -0.001 0.000 0.298 35 G HA3 0.515 4.475 3.960 -0.001 0.000 0.298 35 G C -0.664 174.284 174.900 0.080 0.000 1.713 35 G CA -0.376 44.768 45.100 0.073 0.000 0.907 35 G HN 1.417 nan 8.290 nan 0.000 0.702 36 L N 0.986 122.246 121.223 0.063 0.000 2.629 36 L HA -0.061 4.278 4.340 -0.001 0.000 0.595 36 L C -1.277 175.602 176.870 0.014 0.000 1.000 36 L CA 0.580 55.447 54.840 0.046 0.000 1.304 36 L CB -0.867 41.227 42.059 0.059 0.000 1.841 36 L HN 0.901 nan 8.230 nan 0.000 0.901 37 L N 5.207 126.429 121.223 -0.002 0.000 2.393 37 L HA 0.703 5.042 4.340 -0.001 0.000 0.260 37 L C 1.355 178.207 176.870 -0.030 0.000 1.002 37 L CA -1.344 53.489 54.840 -0.011 0.000 0.818 37 L CB 1.535 43.597 42.059 0.004 0.000 1.369 37 L HN 0.669 nan 8.230 nan 0.000 0.412 38 R N 1.073 121.554 120.500 -0.032 0.000 2.379 38 R HA -0.288 4.052 4.340 -0.001 0.000 0.183 38 R C 0.738 177.017 176.300 -0.035 0.000 0.862 38 R CA 2.288 58.369 56.100 -0.032 0.000 0.196 38 R CB -0.591 29.698 30.300 -0.018 0.000 0.592 38 R HN 0.733 nan 8.270 nan 0.000 0.225 39 K N 0.178 120.567 120.400 -0.018 0.000 2.457 39 K HA 0.387 4.706 4.320 -0.001 0.000 0.226 39 K C -1.038 175.563 176.600 0.002 0.000 1.114 39 K CA 0.708 56.989 56.287 -0.010 0.000 1.089 39 K CB 0.367 32.867 32.500 -0.001 0.000 1.739 39 K HN 0.441 nan 8.250 nan 0.000 0.473 40 A N 2.708 125.523 122.820 -0.008 0.000 3.009 40 A HA 0.023 4.342 4.320 -0.001 0.000 0.198 40 A C 0.193 177.776 177.584 -0.002 0.000 1.289 40 A CA -0.511 51.538 52.037 0.020 0.000 1.343 40 A CB 0.003 19.031 19.000 0.047 0.000 1.180 40 A HN 0.569 nan 8.150 nan 0.000 0.689 41 Q N -0.632 119.147 119.800 -0.035 0.000 2.398 41 Q HA 0.235 4.575 4.340 -0.001 0.000 0.204 41 Q C 1.114 177.135 176.000 0.036 0.000 0.932 41 Q CA 1.416 57.194 55.803 -0.040 0.000 0.916 41 Q CB -0.714 27.975 28.738 -0.082 0.000 1.024 41 Q HN 0.415 nan 8.270 nan 0.000 0.504 42 V N 2.080 122.011 119.914 0.029 0.000 2.503 42 V HA -0.121 3.998 4.120 -0.001 0.000 0.163 42 V C 1.282 177.438 176.094 0.102 0.000 1.062 42 V CA 0.576 62.902 62.300 0.043 0.000 1.362 42 V CB -0.760 31.077 31.823 0.024 0.000 0.864 42 V HN 0.538 nan 8.190 nan 0.000 0.451 43 E N 1.644 121.894 120.200 0.084 0.000 3.465 43 E HA -0.149 4.201 4.350 -0.001 0.000 0.282 43 E C -0.133 176.517 176.600 0.082 0.000 1.119 43 E CA 0.486 56.941 56.400 0.092 0.000 1.177 43 E CB -0.914 28.826 29.700 0.065 0.000 1.022 43 E HN 0.546 nan 8.360 nan 0.000 0.446 44 E N -0.598 119.667 120.200 0.108 0.000 7.966 44 E HA -0.195 4.155 4.350 -0.001 0.000 0.544 44 E C -0.767 175.899 176.600 0.109 0.000 1.376 44 E CA 0.789 57.181 56.400 -0.014 0.000 2.694 44 E CB -1.087 28.524 29.700 -0.147 0.000 0.928 44 E HN 0.419 nan 8.360 nan 0.000 0.262 45 F N 0.516 120.335 119.950 -0.219 0.000 1.721 45 F HA 0.163 4.690 4.527 -0.001 0.000 0.252 45 F C -1.044 174.798 175.800 0.070 0.000 1.228 45 F CA 1.656 59.636 58.000 -0.034 0.000 1.311 45 F CB 0.036 39.056 39.000 0.034 0.000 1.923 45 F HN 0.630 nan 8.300 nan 0.000 0.231 46 Y N 0.627 120.864 120.300 -0.104 0.000 2.554 46 Y HA 0.142 4.691 4.550 -0.001 0.000 0.023 46 Y C -0.285 175.438 175.900 -0.295 0.000 1.752 46 Y CA 0.079 58.094 58.100 -0.141 0.000 1.386 46 Y CB -1.374 37.147 38.460 0.102 0.000 2.034 46 Y HN 0.218 nan 8.280 nan 0.000 0.261 47 V N 4.282 124.208 119.914 0.021 0.000 3.158 47 V HA 0.755 4.875 4.120 -0.001 0.000 0.315 47 V C -0.320 175.911 176.094 0.228 0.000 1.148 47 V CA -0.943 61.408 62.300 0.084 0.000 1.042 47 V CB 2.570 34.386 31.823 -0.011 0.000 1.101 47 V HN 0.680 nan 8.190 nan 0.000 0.448 48 I N 1.737 122.424 120.570 0.194 0.000 2.548 48 I HA 0.578 4.747 4.170 -0.001 0.000 0.287 48 I C -0.431 175.773 176.117 0.144 0.000 1.103 48 I CA -0.057 61.377 61.300 0.222 0.000 1.049 48 I CB 2.071 40.198 38.000 0.211 0.000 1.232 48 I HN 0.844 nan 8.210 nan 0.000 0.429 49 T N 3.288 117.889 114.554 0.079 0.000 2.867 49 T HA 0.769 5.119 4.350 -0.001 0.000 0.282 49 T C -0.844 173.983 174.700 0.212 0.000 1.000 49 T CA -0.410 61.708 62.100 0.030 0.000 1.042 49 T CB 1.440 70.266 68.868 -0.069 0.000 0.973 49 T HN 0.808 nan 8.240 nan 0.000 0.465 50 W N 1.423 122.744 121.300 0.035 0.000 2.895 50 W HA 0.638 5.297 4.660 -0.000 0.000 0.377 50 W C -1.958 174.591 176.519 0.049 0.000 1.191 50 W CA -1.106 56.267 57.345 0.047 0.000 1.179 50 W CB 0.297 29.814 29.460 0.095 0.000 1.469 50 W HN 0.750 nan 8.180 nan 0.000 0.577 51 E N 0.982 121.435 120.200 0.422 0.000 2.231 51 E HA 0.555 4.905 4.350 -0.001 0.000 0.277 51 E C -0.655 176.290 176.600 0.575 0.000 0.999 51 E CA -1.038 55.521 56.400 0.266 0.000 0.827 51 E CB 1.634 31.445 29.700 0.186 0.000 1.101 51 E HN 0.460 nan 8.360 nan 0.000 0.393 52 S N 1.644 117.494 115.700 0.249 0.000 2.488 52 S HA 0.375 4.844 4.470 -0.001 0.000 0.310 52 S C -2.442 172.287 174.600 0.215 0.000 1.093 52 S CA -1.859 56.579 58.200 0.397 0.000 1.129 52 S CB 0.218 63.528 63.200 0.182 0.000 0.989 52 S HN 0.277 nan 8.310 nan 0.000 0.479 53 P HA -0.137 nan 4.420 nan 0.000 0.252 53 P C 0.105 177.460 177.300 0.093 0.000 1.136 53 P CA 0.938 64.117 63.100 0.130 0.000 0.778 53 P CB -0.131 31.647 31.700 0.130 0.000 0.722 54 K N 2.067 122.502 120.400 0.058 0.000 1.230 54 K HA -0.255 4.064 4.320 -0.001 0.000 0.741 54 K C 0.859 177.459 176.600 0.001 0.000 1.952 54 K CA 0.668 56.971 56.287 0.026 0.000 1.413 54 K CB -0.756 31.757 32.500 0.023 0.000 2.455 54 K HN 0.503 nan 8.250 nan 0.000 0.451 55 E N 1.037 121.227 120.200 -0.018 0.000 2.472 55 E HA -0.161 4.189 4.350 -0.001 0.000 0.200 55 E C 0.432 176.979 176.600 -0.088 0.000 1.046 55 E CA 0.212 56.583 56.400 -0.048 0.000 0.871 55 E CB -0.006 29.675 29.700 -0.032 0.000 0.806 55 E HN 0.297 nan 8.360 nan 0.000 0.533 56 Q N 1.532 121.295 119.800 -0.062 0.000 3.116 56 Q HA -0.195 4.145 4.340 -0.001 0.000 0.334 56 Q C -0.674 175.239 176.000 -0.145 0.000 1.149 56 Q CA -0.099 55.664 55.803 -0.067 0.000 1.099 56 Q CB -0.448 28.276 28.738 -0.024 0.000 1.081 56 Q HN 0.132 nan 8.270 nan 0.000 0.396 57 I N 5.464 125.971 120.570 -0.105 0.000 2.710 57 I HA -0.016 4.154 4.170 -0.001 0.000 0.286 57 I C 0.266 176.369 176.117 -0.024 0.000 1.181 57 I CA 0.639 61.867 61.300 -0.119 0.000 1.430 57 I CB 0.049 38.029 38.000 -0.034 0.000 1.367 57 I HN 0.326 nan 8.210 nan 0.000 0.577 58 F N 3.297 123.259 119.950 0.020 0.000 2.675 58 F HA 0.613 5.140 4.527 -0.001 0.000 0.324 58 F C -0.221 175.559 175.800 -0.034 0.000 1.106 58 F CA -2.348 55.645 58.000 -0.012 0.000 0.970 58 F CB 0.476 39.467 39.000 -0.016 0.000 1.385 58 F HN 0.432 nan 8.300 nan 0.000 0.489 59 E N 1.562 121.871 120.200 0.182 0.000 2.290 59 E HA 0.348 4.697 4.350 -0.001 0.000 0.277 59 E C -1.109 175.372 176.600 -0.197 0.000 1.035 59 E CA -0.182 56.203 56.400 -0.025 0.000 0.873 59 E CB 0.542 30.195 29.700 -0.078 0.000 1.029 59 E HN 0.639 nan 8.360 nan 0.000 0.419 60 M N 6.120 125.623 119.600 -0.162 0.000 2.206 60 M HA 0.198 4.678 4.480 -0.001 0.000 0.272 60 M C -2.316 173.820 176.300 -0.273 0.000 1.012 60 M CA -2.017 53.147 55.300 -0.227 0.000 0.986 60 M CB 1.766 34.286 32.600 -0.134 0.000 1.740 60 M HN 0.316 nan 8.290 nan 0.000 0.472 61 P HA -0.261 nan 4.420 nan 0.000 0.211 61 P C 1.308 178.557 177.300 -0.085 0.000 1.038 61 P CA 2.916 65.941 63.100 -0.124 0.000 0.988 61 P CB -0.275 31.376 31.700 -0.081 0.000 0.758 62 T N -2.935 111.596 114.554 -0.038 0.000 2.792 62 T HA -0.135 4.215 4.350 -0.001 0.000 0.268 62 T C 1.312 176.058 174.700 0.077 0.000 1.059 62 T CA 2.608 64.755 62.100 0.079 0.000 1.136 62 T CB -0.817 68.198 68.868 0.245 0.000 0.846 62 T HN 0.439 nan 8.240 nan 0.000 0.489 63 G N -1.064 107.717 108.800 -0.032 0.000 3.400 63 G HA2 0.230 4.190 3.960 -0.001 0.000 0.111 63 G HA3 0.230 4.190 3.960 -0.001 0.000 0.111 63 G C 1.544 176.411 174.900 -0.056 0.000 2.370 63 G CA 0.616 45.709 45.100 -0.011 0.000 1.153 63 G HN 1.177 nan 8.290 nan 0.000 0.329 64 G N 1.394 110.245 108.800 0.084 0.000 3.347 64 G HA2 0.171 4.131 3.960 -0.001 0.000 0.382 64 G HA3 0.171 4.131 3.960 -0.001 0.000 0.382 64 G C 1.518 176.460 174.900 0.070 0.000 2.033 64 G CA 3.357 48.555 45.100 0.164 0.000 2.285 64 G HN 2.880 nan 8.290 nan 0.000 0.938 65 A N -2.152 120.657 122.820 -0.018 0.000 2.435 65 A HA 0.509 4.829 4.320 -0.001 0.000 0.686 65 A C 0.092 177.722 177.584 0.075 0.000 0.138 65 A CA 0.819 52.900 52.037 0.073 0.000 0.024 65 A CB -1.172 17.879 19.000 0.086 0.000 3.974 65 A HN 2.577 nan 8.150 nan 0.000 0.548 66 A N 3.332 126.245 122.820 0.155 0.000 2.330 66 A HA 0.739 5.059 4.320 -0.001 0.000 0.327 66 A C 0.471 178.032 177.584 -0.038 0.000 1.155 66 A CA 0.111 52.214 52.037 0.109 0.000 0.803 66 A CB 0.690 19.838 19.000 0.247 0.000 1.208 66 A HN 2.227 nan 8.150 nan 0.000 0.477 67 I N 5.571 126.130 120.570 -0.018 0.000 2.574 67 I HA 0.100 4.270 4.170 -0.001 0.000 0.291 67 I C 0.578 176.609 176.117 -0.143 0.000 1.131 67 I CA -0.292 60.960 61.300 -0.079 0.000 1.352 67 I CB 0.009 38.000 38.000 -0.015 0.000 1.431 67 I HN 0.776 nan 8.210 nan 0.000 0.543 68 M N 6.867 126.297 119.600 -0.282 0.000 2.167 68 M HA 0.311 4.791 4.480 -0.001 0.000 0.300 68 M C -0.100 176.137 176.300 -0.106 0.000 1.171 68 M CA 0.095 55.270 55.300 -0.208 0.000 1.171 68 M CB 0.717 33.209 32.600 -0.181 0.000 1.396 68 M HN 0.609 nan 8.290 nan 0.000 0.466 69 R N 0.188 120.635 120.500 -0.089 0.000 3.379 69 R HA 0.356 4.695 4.340 -0.001 0.000 0.189 69 R C 0.372 176.652 176.300 -0.032 0.000 1.353 69 R CA -0.313 55.751 56.100 -0.059 0.000 0.804 69 R CB 0.564 30.825 30.300 -0.064 0.000 1.496 69 R HN 0.797 nan 8.270 nan 0.000 0.465 70 E N -0.643 119.537 120.200 -0.032 0.000 2.399 70 E HA 0.225 4.574 4.350 -0.001 0.000 0.205 70 E C 1.007 177.595 176.600 -0.020 0.000 0.906 70 E CA 0.605 56.998 56.400 -0.013 0.000 0.998 70 E CB 0.223 29.920 29.700 -0.005 0.000 1.002 70 E HN 0.664 nan 8.360 nan 0.000 0.501 71 G N 1.819 110.594 108.800 -0.042 0.000 2.679 71 G HA2 -0.047 3.912 3.960 -0.001 0.000 0.185 71 G HA3 -0.047 3.912 3.960 -0.001 0.000 0.185 71 G C -1.327 173.502 174.900 -0.119 0.000 1.656 71 G CA 0.332 45.397 45.100 -0.059 0.000 0.892 71 G HN 0.111 nan 8.290 nan 0.000 0.389 72 P HA 0.030 nan 4.420 nan 0.000 0.196 72 P C -0.142 177.051 177.300 -0.178 0.000 1.105 72 P CA 0.742 63.721 63.100 -0.202 0.000 0.866 72 P CB -0.005 31.528 31.700 -0.277 0.000 0.706 73 N N -0.624 117.921 118.700 -0.258 0.000 2.696 73 N HA 0.416 5.156 4.740 -0.001 0.000 0.246 73 N C -1.150 174.208 175.510 -0.255 0.000 1.057 73 N CA -0.179 52.579 53.050 -0.487 0.000 0.867 73 N CB 0.190 37.916 38.487 -1.269 0.000 1.141 73 N HN 0.019 nan 8.380 nan 0.000 0.517 74 L N 2.678 123.816 121.223 -0.141 0.000 2.342 74 L HA 0.648 4.988 4.340 -0.001 0.000 0.276 74 L C -1.675 175.206 176.870 0.018 0.000 0.997 74 L CA -0.449 54.382 54.840 -0.014 0.000 0.838 74 L CB 0.885 42.968 42.059 0.039 0.000 1.224 74 L HN 0.237 nan 8.230 nan 0.000 0.416 75 L N 3.769 125.034 121.223 0.069 0.000 2.424 75 L HA 0.545 4.885 4.340 -0.001 0.000 0.258 75 L C -0.782 176.219 176.870 0.217 0.000 0.995 75 L CA -0.748 54.168 54.840 0.127 0.000 0.821 75 L CB 2.567 44.683 42.059 0.095 0.000 1.383 75 L HN 0.626 nan 8.230 nan 0.000 0.410 76 K N 2.942 123.506 120.400 0.273 0.000 2.258 76 K HA 0.671 4.991 4.320 -0.001 0.000 0.264 76 K C -1.285 175.504 176.600 0.315 0.000 1.007 76 K CA -0.122 56.422 56.287 0.429 0.000 0.941 76 K CB 0.541 33.182 32.500 0.236 0.000 0.966 76 K HN 0.384 nan 8.250 nan 0.000 0.480 77 L N -1.917 119.560 121.223 0.423 0.000 4.338 77 L HA 0.312 4.652 4.340 -0.001 0.000 0.261 77 L C -0.210 176.878 176.870 0.362 0.000 1.038 77 L CA -0.515 54.487 54.840 0.270 0.000 1.142 77 L CB 0.358 42.509 42.059 0.153 0.000 1.928 77 L HN 0.551 nan 8.230 nan 0.000 0.545 78 A N 1.914 124.914 122.820 0.301 0.000 1.911 78 A HA 0.294 4.614 4.320 -0.001 0.000 0.212 78 A C 1.101 178.916 177.584 0.385 0.000 1.189 78 A CA 0.545 52.802 52.037 0.366 0.000 0.639 78 A CB -0.009 19.127 19.000 0.227 0.000 0.839 78 A HN 0.699 nan 8.150 nan 0.000 0.449 79 R N 1.083 121.707 120.500 0.207 0.000 2.351 79 R HA 0.108 4.448 4.340 -0.001 0.000 0.321 79 R C 0.898 177.196 176.300 -0.002 0.000 1.182 79 R CA 0.209 56.385 56.100 0.126 0.000 1.011 79 R CB 0.408 30.744 30.300 0.061 0.000 1.048 79 R HN 0.646 nan 8.270 nan 0.000 0.490 80 K N 2.805 123.115 120.400 -0.151 0.000 2.360 80 K HA -0.196 4.124 4.320 -0.001 0.000 0.201 80 K C 0.549 176.951 176.600 -0.330 0.000 1.046 80 K CA 1.253 57.240 56.287 -0.499 0.000 0.945 80 K CB 0.120 31.938 32.500 -1.136 0.000 0.750 80 K HN 0.488 nan 8.250 nan 0.000 0.464 81 E N 1.584 121.684 120.200 -0.168 0.000 2.170 81 E HA -0.369 3.980 4.350 -0.001 0.000 0.229 81 E C 2.129 178.636 176.600 -0.155 0.000 1.074 81 E CA 2.519 58.854 56.400 -0.109 0.000 0.930 81 E CB -0.520 29.148 29.700 -0.053 0.000 0.806 81 E HN 0.584 nan 8.360 nan 0.000 0.478 82 Q N 0.362 120.071 119.800 -0.152 0.000 2.096 82 Q HA -0.161 4.178 4.340 -0.001 0.000 0.204 82 Q C 2.403 178.269 176.000 -0.222 0.000 0.982 82 Q CA 1.758 57.472 55.803 -0.149 0.000 0.850 82 Q CB -0.443 28.239 28.738 -0.092 0.000 0.901 82 Q HN 0.354 nan 8.270 nan 0.000 0.422 83 C N 0.772 119.857 119.300 -0.359 0.000 8.529 83 C HA -0.222 4.237 4.460 -0.001 0.000 0.271 83 C C 2.356 177.142 174.990 -0.342 0.000 1.164 83 C CA 0.528 59.235 59.018 -0.518 0.000 2.053 83 C CB -1.486 25.426 27.740 -1.379 0.000 1.586 83 C HN 0.641 nan 8.230 nan 0.000 0.219 84 L N 2.753 123.829 121.223 -0.245 0.000 2.125 84 L HA -0.310 4.030 4.340 -0.001 0.000 0.234 84 L C 2.349 179.027 176.870 -0.320 0.000 1.110 84 L CA 2.679 57.383 54.840 -0.225 0.000 0.832 84 L CB -2.516 39.497 42.059 -0.077 0.000 0.922 84 L HN 0.616 nan 8.230 nan 0.000 0.449 85 A N 0.367 123.046 122.820 -0.235 0.000 1.883 85 A HA -0.357 3.963 4.320 -0.001 0.000 0.232 85 A C 2.476 179.895 177.584 -0.274 0.000 1.671 85 A CA 3.322 55.224 52.037 -0.225 0.000 0.748 85 A CB -1.461 17.428 19.000 -0.184 0.000 0.850 85 A HN 0.640 nan 8.150 nan 0.000 0.488 86 L N -0.733 120.324 121.223 -0.277 0.000 2.131 86 L HA -0.054 4.285 4.340 -0.001 0.000 0.210 86 L C 2.503 179.159 176.870 -0.357 0.000 1.092 86 L CA 1.934 56.584 54.840 -0.315 0.000 0.759 86 L CB -0.597 41.326 42.059 -0.227 0.000 0.903 86 L HN 0.467 nan 8.230 nan 0.000 0.435 87 G N -1.398 107.189 108.800 -0.355 0.000 2.440 87 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.218 87 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.218 87 G C 1.515 176.099 174.900 -0.527 0.000 1.154 87 G CA 1.340 46.140 45.100 -0.501 0.000 0.767 87 G HN 0.510 nan 8.290 nan 0.000 0.552 88 T N -0.850 113.415 114.554 -0.482 0.000 3.009 88 T HA 0.044 4.394 4.350 -0.001 0.000 0.258 88 T C 2.206 176.734 174.700 -0.286 0.000 1.063 88 T CA 1.027 62.917 62.100 -0.350 0.000 1.139 88 T CB -0.062 68.623 68.868 -0.305 0.000 0.890 88 T HN 0.282 nan 8.240 nan 0.000 0.471 89 R N 2.644 122.954 120.500 -0.317 0.000 2.159 89 R HA -0.112 4.228 4.340 -0.001 0.000 0.249 89 R C 1.218 177.334 176.300 -0.307 0.000 1.136 89 R CA 1.541 57.445 56.100 -0.327 0.000 0.951 89 R CB -1.890 28.145 30.300 -0.442 0.000 0.876 89 R HN 0.561 nan 8.270 nan 0.000 0.440 90 L N 0.842 121.852 121.223 -0.355 0.000 3.240 90 L HA 0.118 4.457 4.340 -0.001 0.000 0.241 90 L C 0.618 177.375 176.870 -0.188 0.000 1.473 90 L CA 0.241 54.922 54.840 -0.265 0.000 1.114 90 L CB -0.326 41.477 42.059 -0.426 0.000 1.479 90 L HN 0.125 nan 8.230 nan 0.000 0.451 91 R N -1.353 119.056 120.500 -0.152 0.000 2.539 91 R HA 0.194 4.533 4.340 -0.001 0.000 0.342 91 R C 0.737 176.984 176.300 -0.089 0.000 0.941 91 R CA -0.049 55.991 56.100 -0.101 0.000 1.146 91 R CB 0.592 30.825 30.300 -0.111 0.000 1.541 91 R HN 0.072 nan 8.270 nan 0.000 0.525 92 S N 0.477 116.110 115.700 -0.112 0.000 2.741 92 S HA 0.248 4.717 4.470 -0.001 0.000 0.247 92 S C 0.546 175.033 174.600 -0.187 0.000 1.050 92 S CA -0.260 57.861 58.200 -0.133 0.000 1.025 92 S CB 0.456 63.588 63.200 -0.112 0.000 0.897 92 S HN 0.054 nan 8.310 nan 0.000 0.508 93 K N -0.269 120.005 120.400 -0.210 0.000 2.558 93 K HA 0.315 4.634 4.320 -0.001 0.000 0.215 93 K C -0.190 176.155 176.600 -0.425 0.000 1.298 93 K CA -0.028 56.077 56.287 -0.304 0.000 1.008 93 K CB 0.571 33.020 32.500 -0.084 0.000 1.073 93 K HN 0.417 nan 8.250 nan 0.000 0.606 94 Y N -0.164 120.132 120.300 -0.008 0.000 3.268 94 Y HA -0.185 4.365 4.550 -0.001 0.000 0.405 94 Y C 0.324 176.211 175.900 -0.021 0.000 1.470 94 Y CA -0.128 57.965 58.100 -0.011 0.000 1.655 94 Y CB -0.894 37.565 38.460 -0.001 0.000 0.880 94 Y HN -0.152 nan 8.280 nan 0.000 0.392 95 K N 2.321 122.783 120.400 0.103 0.000 2.234 95 K HA 0.473 4.793 4.320 -0.001 0.000 0.251 95 K C 0.300 176.887 176.600 -0.022 0.000 1.011 95 K CA 0.455 56.766 56.287 0.039 0.000 0.889 95 K CB 1.056 33.557 32.500 0.001 0.000 1.011 95 K HN 0.515 nan 8.250 nan 0.000 0.505 96 I N -1.139 119.406 120.570 -0.042 0.000 3.550 96 I HA 0.154 4.324 4.170 -0.001 0.000 0.307 96 I C -0.666 175.451 176.117 0.000 0.000 1.178 96 I CA -0.878 60.419 61.300 -0.004 0.000 1.001 96 I CB 1.453 39.474 38.000 0.036 0.000 1.360 96 I HN 0.557 nan 8.210 nan 0.000 0.477 97 K N 2.589 123.044 120.400 0.091 0.000 4.298 97 K HA -0.239 4.081 4.320 -0.001 0.000 0.272 97 K C -1.151 175.555 176.600 0.175 0.000 0.757 97 K CA 0.783 57.153 56.287 0.138 0.000 0.665 97 K CB -1.246 31.310 32.500 0.092 0.000 1.918 97 K HN 0.475 nan 8.250 nan 0.000 0.412 98 Y N 0.159 120.454 120.300 -0.008 0.000 2.480 98 Y HA 0.183 4.732 4.550 -0.001 0.000 0.338 98 Y C -0.084 175.875 175.900 0.098 0.000 1.220 98 Y CA -0.651 57.477 58.100 0.047 0.000 1.430 98 Y CB 0.669 39.095 38.460 -0.057 0.000 1.311 98 Y HN 0.289 nan 8.280 nan 0.000 0.575 99 Q N 5.334 125.104 119.800 -0.051 0.000 2.315 99 Q HA 0.503 4.843 4.340 -0.001 0.000 0.273 99 Q C -1.494 174.507 176.000 0.003 0.000 1.053 99 Q CA -0.821 54.852 55.803 -0.217 0.000 0.817 99 Q CB 2.560 31.183 28.738 -0.191 0.000 1.326 99 Q HN 0.798 nan 8.270 nan 0.000 0.423 100 F N -1.048 118.801 119.950 -0.169 0.000 2.706 100 F HA 0.805 5.331 4.527 -0.001 0.000 0.328 100 F C -1.367 174.510 175.800 0.129 0.000 1.123 100 F CA -0.907 57.064 58.000 -0.048 0.000 0.978 100 F CB 1.559 40.604 39.000 0.075 0.000 1.404 100 F HN 0.549 nan 8.300 nan 0.000 0.497 101 Y N -0.573 119.947 120.300 0.367 0.000 2.750 101 Y HA 0.587 5.137 4.550 -0.001 0.000 0.335 101 Y C -1.229 174.745 175.900 0.124 0.000 1.252 101 Y CA -1.577 56.592 58.100 0.116 0.000 1.064 101 Y CB 2.576 41.047 38.460 0.019 0.000 1.321 101 Y HN 0.839 nan 8.280 nan 0.000 0.451 102 R N 0.436 120.973 120.500 0.061 0.000 2.579 102 R HA 0.622 4.962 4.340 -0.001 0.000 0.260 102 R C -2.501 173.693 176.300 -0.176 0.000 1.103 102 R CA -0.513 55.540 56.100 -0.078 0.000 0.942 102 R CB 1.601 31.876 30.300 -0.040 0.000 1.251 102 R HN 0.460 nan 8.270 nan 0.000 0.450 103 V N 5.164 125.036 119.914 -0.070 0.000 3.003 103 V HA 0.188 4.307 4.120 -0.001 0.000 0.434 103 V C -1.084 175.037 176.094 0.046 0.000 0.682 103 V CA 0.875 63.105 62.300 -0.117 0.000 1.964 103 V CB -1.455 30.140 31.823 -0.381 0.000 2.454 103 V HN 1.511 nan 8.190 nan 0.000 0.487 104 F N 3.940 123.860 119.950 -0.050 0.000 3.207 104 F HA 0.658 5.185 4.527 -0.001 0.000 0.318 104 F C -3.340 172.489 175.800 0.047 0.000 0.966 104 F CA -0.893 57.136 58.000 0.048 0.000 0.829 104 F CB 0.818 39.790 39.000 -0.047 0.000 2.574 104 F HN 0.249 nan 8.300 nan 0.000 0.374 105 P HA 0.403 nan 4.420 nan 0.000 0.294 105 P C -1.308 174.879 177.300 -1.854 0.000 1.389 105 P CA -0.180 62.350 63.100 -0.949 0.000 0.875 105 P CB 1.258 32.699 31.700 -0.432 0.000 1.018 106 S N 1.792 116.638 115.700 -1.424 0.000 2.566 106 S HA 0.628 5.098 4.470 -0.001 0.000 0.324 106 S C 0.715 175.259 174.600 -0.093 0.000 1.081 106 S CA -0.570 57.294 58.200 -0.561 0.000 1.105 106 S CB 0.749 63.810 63.200 -0.231 0.000 0.981 106 S HN 0.648 nan 8.310 nan 0.000 0.464 107 G N 2.370 111.226 108.800 0.092 0.000 3.906 107 G HA2 0.057 4.017 3.960 -0.001 0.000 0.441 107 G HA3 0.057 4.017 3.960 -0.001 0.000 0.441 107 G C 0.459 175.539 174.900 0.301 0.000 1.033 107 G CA 0.895 46.174 45.100 0.299 0.000 1.026 107 G HN 1.333 nan 8.290 nan 0.000 0.465 108 E N -1.939 118.276 120.200 0.025 0.000 2.198 108 E HA -0.160 4.190 4.350 -0.001 0.000 0.284 108 E C 1.526 177.943 176.600 -0.305 0.000 1.064 108 E CA 0.905 57.230 56.400 -0.125 0.000 2.132 108 E CB -1.050 28.607 29.700 -0.072 0.000 2.672 108 E HN 1.171 nan 8.360 nan 0.000 1.133 109 V N 0.467 120.184 119.914 -0.329 0.000 2.503 109 V HA 0.340 4.460 4.120 -0.001 0.000 0.163 109 V C 1.139 176.863 176.094 -0.617 0.000 1.062 109 V CA 0.984 63.073 62.300 -0.352 0.000 1.362 109 V CB -0.571 31.187 31.823 -0.109 0.000 0.864 109 V HN 0.430 nan 8.190 nan 0.000 0.451 110 Q N 0.824 120.578 119.800 -0.075 0.000 3.230 110 Q HA 0.369 4.709 4.340 -0.001 0.000 0.303 110 Q C -2.012 174.261 176.000 0.455 0.000 0.884 110 Q CA -0.465 55.513 55.803 0.291 0.000 0.859 110 Q CB 1.193 30.101 28.738 0.284 0.000 1.432 110 Q HN 0.834 nan 8.270 nan 0.000 0.403 111 Y N -1.032 119.245 120.300 -0.039 0.000 2.519 111 Y HA 0.422 4.971 4.550 -0.001 0.000 0.336 111 Y C -0.905 174.746 175.900 -0.415 0.000 1.089 111 Y CA -2.021 55.935 58.100 -0.239 0.000 1.025 111 Y CB 0.205 38.642 38.460 -0.038 0.000 1.318 111 Y HN 0.195 nan 8.280 nan 0.000 0.452 112 L N 0.823 121.440 121.223 -1.009 0.000 3.122 112 L HA 0.622 4.961 4.340 -0.001 0.000 0.274 112 L C -0.734 175.431 176.870 -1.176 0.000 1.222 112 L CA -0.127 54.001 54.840 -1.187 0.000 1.028 112 L CB -0.068 41.406 42.059 -0.975 0.000 1.386 112 L HN 0.777 nan 8.230 nan 0.000 0.578 113 H N -1.728 117.047 119.070 -0.491 0.000 3.455 113 H HA 0.306 4.862 4.556 -0.001 0.000 0.351 113 H C -3.310 171.763 175.328 -0.425 0.000 1.554 113 H CA -1.378 54.396 56.048 -0.457 0.000 1.639 113 H CB 0.995 30.374 29.762 -0.638 0.000 2.324 113 H HN -0.063 nan 8.280 nan 0.000 0.399 114 P HA 0.142 nan 4.420 nan 0.000 0.292 114 P C 0.817 178.100 177.300 -0.027 0.000 1.287 114 P CA -0.763 62.280 63.100 -0.095 0.000 0.800 114 P CB 1.710 33.389 31.700 -0.035 0.000 0.945 115 K N 2.340 122.478 120.400 -0.437 0.000 2.262 115 K HA -0.003 4.317 4.320 -0.001 0.000 0.200 115 K C -0.182 176.295 176.600 -0.204 0.000 1.049 115 K CA 1.227 57.170 56.287 -0.573 0.000 0.979 115 K CB -0.084 31.664 32.500 -1.253 0.000 0.773 115 K HN 0.344 nan 8.250 nan 0.000 0.474 116 D N -2.156 118.120 120.400 -0.207 0.000 2.520 116 D HA 0.066 4.705 4.640 -0.001 0.000 0.386 116 D C 0.653 176.897 176.300 -0.093 0.000 1.267 116 D CA 0.168 54.101 54.000 -0.111 0.000 0.958 116 D CB -0.396 40.339 40.800 -0.108 0.000 1.462 116 D HN 0.227 nan 8.370 nan 0.000 0.438 117 G N 1.403 110.125 108.800 -0.130 0.000 2.323 117 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.292 117 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.292 117 G C 0.923 175.836 174.900 0.021 0.000 1.040 117 G CA 0.656 45.722 45.100 -0.057 0.000 0.942 117 G HN 1.111 nan 8.290 nan 0.000 0.506 118 V N -2.992 116.905 119.914 -0.028 0.000 3.611 118 V HA 0.303 4.423 4.120 -0.001 0.000 0.281 118 V C 1.252 177.432 176.094 0.143 0.000 1.247 118 V CA 1.008 63.324 62.300 0.026 0.000 1.198 118 V CB -1.450 30.352 31.823 -0.036 0.000 0.977 118 V HN 1.412 nan 8.190 nan 0.000 0.445 119 Y N -0.488 119.825 120.300 0.021 0.000 3.929 119 Y HA -0.274 4.276 4.550 -0.001 0.000 0.225 119 Y C -0.481 175.469 175.900 0.082 0.000 1.200 119 Y CA 0.155 58.312 58.100 0.095 0.000 1.791 119 Y CB -2.008 36.490 38.460 0.063 0.000 1.561 119 Y HN 0.510 nan 8.280 nan 0.000 0.657 120 P HA -0.389 nan 4.420 nan 0.000 0.234 120 P C 0.383 177.680 177.300 -0.004 0.000 0.914 120 P CA 2.399 65.493 63.100 -0.010 0.000 1.099 120 P CB -0.148 31.532 31.700 -0.032 0.000 0.657 121 E N 0.932 121.100 120.200 -0.053 0.000 2.529 121 E HA -0.050 4.300 4.350 -0.001 0.000 0.259 121 E C -0.323 176.376 176.600 0.165 0.000 0.966 121 E CA 0.156 56.566 56.400 0.016 0.000 0.937 121 E CB -0.267 29.401 29.700 -0.053 0.000 0.923 121 E HN 0.021 nan 8.360 nan 0.000 0.468 122 K N 1.606 122.074 120.400 0.113 0.000 6.826 122 K HA -0.165 4.154 4.320 -0.001 0.000 0.788 122 K C -1.251 175.384 176.600 0.058 0.000 2.287 122 K CA 0.491 56.832 56.287 0.090 0.000 1.704 122 K CB -0.513 32.056 32.500 0.114 0.000 2.053 122 K HN 0.521 nan 8.250 nan 0.000 0.296 123 V N 2.409 122.339 119.914 0.026 0.000 3.541 123 V HA -0.299 3.820 4.120 -0.001 0.000 0.501 123 V C 0.153 176.256 176.094 0.014 0.000 0.682 123 V CA 1.623 63.933 62.300 0.017 0.000 2.045 123 V CB -0.158 31.678 31.823 0.020 0.000 2.474 123 V HN 1.095 nan 8.190 nan 0.000 0.507 124 N N 2.524 121.226 118.700 0.003 0.000 2.588 124 N HA 0.085 4.824 4.740 -0.001 0.000 0.329 124 N C -1.639 173.867 175.510 -0.006 0.000 0.651 124 N CA 0.756 53.805 53.050 -0.001 0.000 1.473 124 N CB -0.861 37.623 38.487 -0.003 0.000 1.783 124 N HN 0.617 nan 8.380 nan 0.000 1.721 125 P HA 0.437 nan 4.420 nan 0.000 0.301 125 P C -0.201 177.091 177.300 -0.012 0.000 1.369 125 P CA 0.366 63.459 63.100 -0.013 0.000 0.836 125 P CB -0.449 31.240 31.700 -0.018 0.000 2.095 126 G N 0.417 109.209 108.800 -0.015 0.000 2.415 126 G HA2 0.544 4.504 3.960 -0.001 0.000 0.317 126 G HA3 0.544 4.504 3.960 -0.001 0.000 0.317 126 G C -0.426 174.463 174.900 -0.018 0.000 1.152 126 G CA -0.487 44.605 45.100 -0.014 0.000 0.956 126 G HN 0.162 nan 8.290 nan 0.000 0.458 127 R N 1.962 122.452 120.500 -0.017 0.000 2.599 127 R HA 0.258 4.598 4.340 -0.001 0.000 0.295 127 R C 0.307 176.597 176.300 -0.016 0.000 0.963 127 R CA -0.685 55.403 56.100 -0.020 0.000 0.883 127 R CB 2.333 32.619 30.300 -0.022 0.000 1.171 127 R HN 0.824 nan 8.270 nan 0.000 0.450 128 Q N 1.277 121.067 119.800 -0.017 0.000 2.697 128 Q HA 0.223 4.562 4.340 -0.001 0.000 0.196 128 Q C 0.593 176.587 176.000 -0.011 0.000 1.121 128 Q CA -0.387 55.409 55.803 -0.013 0.000 1.151 128 Q CB 0.256 28.986 28.738 -0.013 0.000 1.250 128 Q HN 0.661 nan 8.270 nan 0.000 0.658 129 G N -0.446 108.349 108.800 -0.008 0.000 2.679 129 G HA2 0.162 4.122 3.960 -0.001 0.000 0.158 129 G HA3 0.162 4.122 3.960 -0.001 0.000 0.158 129 G C 0.247 175.143 174.900 -0.007 0.000 1.702 129 G CA 0.631 45.727 45.100 -0.006 0.000 1.041 129 G HN 1.017 nan 8.290 nan 0.000 0.507 130 V N -1.435 118.476 119.914 -0.005 0.000 4.591 130 V HA -0.176 3.944 4.120 -0.001 0.000 0.261 130 V C 0.980 177.070 176.094 -0.007 0.000 0.425 130 V CA 0.783 63.080 62.300 -0.006 0.000 0.826 130 V CB -2.253 29.566 31.823 -0.006 0.000 0.812 130 V HN 1.468 nan 8.190 nan 0.000 1.340 131 G N 0.452 109.248 108.800 -0.006 0.000 4.403 131 G HA2 0.674 4.634 3.960 -0.001 0.000 0.297 131 G HA3 0.674 4.634 3.960 -0.001 0.000 0.297 131 G C -0.350 174.546 174.900 -0.006 0.000 1.325 131 G CA -0.174 44.922 45.100 -0.007 0.000 1.378 131 G HN 0.982 nan 8.290 nan 0.000 0.595 132 L N -0.899 120.320 121.223 -0.006 0.000 1.470 132 L HA -0.133 4.207 4.340 -0.001 0.000 0.353 132 L C 0.321 177.188 176.870 -0.006 0.000 1.024 132 L CA -0.873 53.964 54.840 -0.007 0.000 1.193 132 L CB -0.569 41.486 42.059 -0.007 0.000 0.430 132 L HN 0.599 nan 8.230 nan 0.000 0.195 133 N N 3.263 121.959 118.700 -0.007 0.000 2.073 133 N HA -0.111 4.628 4.740 -0.001 0.000 0.276 133 N C 1.317 176.824 175.510 -0.004 0.000 1.253 133 N CA 0.457 53.503 53.050 -0.006 0.000 0.815 133 N CB 0.399 38.881 38.487 -0.007 0.000 1.051 133 N HN 0.734 nan 8.380 nan 0.000 0.477 134 M N 3.372 122.970 119.600 -0.003 0.000 2.530 134 M HA -0.137 4.343 4.480 -0.001 0.000 0.261 134 M C -0.069 176.229 176.300 -0.003 0.000 1.067 134 M CA 1.524 56.823 55.300 -0.002 0.000 1.071 134 M CB -0.209 32.391 32.600 -0.001 0.000 1.405 134 M HN 0.459 nan 8.290 nan 0.000 0.478 135 R N 1.740 122.238 120.500 -0.004 0.000 2.419 135 R HA 0.182 4.521 4.340 -0.001 0.000 0.305 135 R C -0.286 176.011 176.300 -0.006 0.000 1.242 135 R CA -0.228 55.869 56.100 -0.005 0.000 1.105 135 R CB 0.179 30.476 30.300 -0.006 0.000 1.116 135 R HN 0.164 nan 8.270 nan 0.000 0.523 136 S N 3.876 119.573 115.700 -0.005 0.000 2.560 136 S HA -0.071 4.399 4.470 -0.001 0.000 0.323 136 S C 1.617 176.213 174.600 -0.005 0.000 1.191 136 S CA -0.343 57.854 58.200 -0.005 0.000 1.231 136 S CB -0.092 63.105 63.200 -0.004 0.000 1.224 136 S HN 0.515 nan 8.310 nan 0.000 0.545 137 I N 4.968 125.534 120.570 -0.006 0.000 2.132 137 I HA -0.319 3.850 4.170 -0.001 0.000 0.238 137 I C 2.330 178.443 176.117 -0.006 0.000 1.012 137 I CA 2.341 63.637 61.300 -0.007 0.000 1.288 137 I CB -1.267 36.728 38.000 -0.008 0.000 0.997 137 I HN 0.722 nan 8.210 nan 0.000 0.402 138 G N 0.546 109.343 108.800 -0.006 0.000 3.013 138 G HA2 -0.459 3.501 3.960 -0.001 0.000 0.294 138 G HA3 -0.459 3.501 3.960 -0.001 0.000 0.294 138 G C 0.846 175.743 174.900 -0.006 0.000 1.131 138 G CA 1.680 46.777 45.100 -0.006 0.000 0.916 138 G HN 0.635 nan 8.290 nan 0.000 0.700 139 K N 1.779 122.175 120.400 -0.005 0.000 2.163 139 K HA 0.321 4.640 4.320 -0.001 0.000 0.267 139 K C -0.371 176.226 176.600 -0.006 0.000 1.098 139 K CA 0.383 56.667 56.287 -0.005 0.000 1.062 139 K CB -0.158 32.339 32.500 -0.004 0.000 1.033 139 K HN 0.291 nan 8.250 nan 0.000 0.396 140 N N 1.912 120.608 118.700 -0.007 0.000 2.324 140 N HA 0.546 5.285 4.740 -0.001 0.000 0.285 140 N C -1.398 174.108 175.510 -0.008 0.000 1.076 140 N CA -0.638 52.407 53.050 -0.008 0.000 0.864 140 N CB 2.387 40.869 38.487 -0.008 0.000 1.632 140 N HN 0.275 nan 8.380 nan 0.000 0.478 141 V N 0.090 119.998 119.914 -0.009 0.000 3.209 141 V HA 0.339 4.458 4.120 -0.001 0.000 0.306 141 V C -0.882 175.206 176.094 -0.010 0.000 1.707 141 V CA -0.519 61.776 62.300 -0.008 0.000 0.982 141 V CB 1.438 33.257 31.823 -0.007 0.000 1.040 141 V HN 0.658 nan 8.190 nan 0.000 0.485 142 S N 3.970 119.664 115.700 -0.010 0.000 2.546 142 S HA 0.294 4.763 4.470 -0.001 0.000 0.290 142 S C -2.471 172.121 174.600 -0.013 0.000 1.262 142 S CA -0.024 58.169 58.200 -0.012 0.000 1.083 142 S CB 0.286 63.480 63.200 -0.010 0.000 0.859 142 S HN 0.640 nan 8.310 nan 0.000 0.495 143 P HA 0.399 nan 4.420 nan 0.000 0.206 143 P C -0.979 176.308 177.300 -0.023 0.000 1.870 143 P CA -0.560 62.530 63.100 -0.017 0.000 1.166 143 P CB -0.056 31.633 31.700 -0.018 0.000 1.760 144 I N 0.402 120.959 120.570 -0.022 0.000 2.517 144 I HA 0.338 4.508 4.170 -0.001 0.000 0.289 144 I C 0.068 176.170 176.117 -0.024 0.000 1.149 144 I CA -0.376 60.906 61.300 -0.030 0.000 1.189 144 I CB -0.093 37.889 38.000 -0.029 0.000 1.641 144 I HN -0.076 nan 8.210 nan 0.000 0.560 145 E N 2.255 122.442 120.200 -0.021 0.000 2.546 145 E HA 0.513 4.863 4.350 -0.001 0.000 0.227 145 E C 0.300 176.889 176.600 -0.019 0.000 1.009 145 E CA -0.102 56.290 56.400 -0.014 0.000 0.813 145 E CB 1.552 31.250 29.700 -0.004 0.000 1.269 145 E HN 0.263 nan 8.360 nan 0.000 0.432 146 V N 1.486 121.373 119.914 -0.044 0.000 3.339 146 V HA -0.058 4.062 4.120 -0.001 0.000 0.201 146 V C -0.209 175.797 176.094 -0.146 0.000 1.489 146 V CA -0.163 62.094 62.300 -0.071 0.000 1.228 146 V CB 0.197 31.971 31.823 -0.082 0.000 1.152 146 V HN 0.585 nan 8.190 nan 0.000 0.519 147 K N 2.886 123.164 120.400 -0.204 0.000 1.875 147 K HA -0.166 4.153 4.320 -0.001 0.000 0.226 147 K C -0.595 175.899 176.600 -0.178 0.000 1.248 147 K CA 0.701 56.766 56.287 -0.370 0.000 1.460 147 K CB -1.481 30.960 32.500 -0.097 0.000 0.820 147 K HN 0.437 nan 8.250 nan 0.000 0.393 148 F N -1.127 118.820 119.950 -0.005 0.000 2.860 148 F HA -0.206 4.321 4.527 -0.000 0.000 0.355 148 F C 0.165 175.915 175.800 -0.083 0.000 1.024 148 F CA 0.854 58.826 58.000 -0.046 0.000 1.160 148 F CB -2.853 36.125 39.000 -0.037 0.000 1.422 148 F HN 0.560 nan 8.300 nan 0.000 0.766 149 T N -0.325 114.213 114.554 -0.028 0.000 2.761 149 T HA 0.537 4.886 4.350 -0.001 0.000 0.287 149 T C 0.632 175.247 174.700 -0.143 0.000 0.931 149 T CA 0.195 62.263 62.100 -0.053 0.000 1.164 149 T CB 1.416 70.282 68.868 -0.003 0.000 0.876 149 T HN 1.422 nan 8.240 nan 0.000 0.534 150 G N 2.606 111.362 108.800 -0.074 0.000 1.885 150 G HA2 0.288 4.247 3.960 -0.001 0.000 0.309 150 G HA3 0.288 4.247 3.960 -0.001 0.000 0.309 150 G C 0.196 175.074 174.900 -0.036 0.000 1.751 150 G CA -0.823 44.227 45.100 -0.084 0.000 0.949 150 G HN 0.600 nan 8.290 nan 0.000 0.564 151 K N 1.012 121.398 120.400 -0.024 0.000 2.030 151 K HA -0.181 4.138 4.320 -0.001 0.000 0.222 151 K C 1.390 177.975 176.600 -0.024 0.000 1.056 151 K CA 1.863 58.138 56.287 -0.020 0.000 0.957 151 K CB -0.282 32.217 32.500 -0.002 0.000 0.727 151 K HN 0.682 nan 8.250 nan 0.000 0.452 152 Q N 0.368 120.164 119.800 -0.006 0.000 2.948 152 Q HA -0.165 4.174 4.340 -0.001 0.000 0.373 152 Q C -2.362 173.662 176.000 0.039 0.000 1.387 152 Q CA -0.190 55.620 55.803 0.012 0.000 0.776 152 Q CB -0.125 28.619 28.738 0.009 0.000 1.351 152 Q HN 0.150 nan 8.270 nan 0.000 0.599 153 P HA -0.196 nan 4.420 nan 0.000 0.252 153 P C -1.147 176.399 177.300 0.409 0.000 1.136 153 P CA 1.517 64.715 63.100 0.164 0.000 0.778 153 P CB -0.076 31.691 31.700 0.112 0.000 0.722 154 Y N 1.709 122.012 120.300 0.006 0.000 2.779 154 Y HA 0.190 4.740 4.550 -0.001 0.000 0.271 154 Y C 0.316 176.220 175.900 0.007 0.000 0.940 154 Y CA -0.463 57.641 58.100 0.007 0.000 1.112 154 Y CB 1.005 39.473 38.460 0.013 0.000 1.200 154 Y HN 0.328 nan 8.280 nan 0.000 0.643 155 D N -0.352 120.093 120.400 0.075 0.000 3.096 155 D HA 0.334 4.974 4.640 -0.001 0.000 0.277 155 D C -0.557 175.772 176.300 0.048 0.000 1.256 155 D CA -0.625 53.409 54.000 0.057 0.000 1.044 155 D CB 0.817 41.606 40.800 -0.018 0.000 1.318 155 D HN 0.118 nan 8.370 nan 0.000 0.622 156 L N 0.000 121.240 121.223 0.028 0.000 2.949 156 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 156 L CA 0.000 54.845 54.840 0.009 0.000 0.813 156 L CB 0.000 42.061 42.059 0.004 0.000 0.961 156 L HN 0.000 nan 8.230 nan 0.000 0.502