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 1sos_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATKAVAVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH SIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAcGVIG DATA SEQUENCE IAQ 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 0.000 177.602 177.584 0.030 0.000 1.274 1 A CA 0.000 52.045 52.037 0.013 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 2 T N 0.687 115.268 114.554 0.044 0.000 2.978 2 T HA 0.094 4.444 4.350 -0.000 0.000 0.262 2 T C 0.838 175.596 174.700 0.096 0.000 1.063 2 T CA 1.549 63.690 62.100 0.068 0.000 1.140 2 T CB -0.095 68.811 68.868 0.064 0.000 0.886 2 T HN 0.511 nan 8.240 nan 0.000 0.470 3 K N 0.222 120.672 120.400 0.083 0.000 2.340 3 K HA 0.798 5.118 4.320 -0.000 0.000 0.244 3 K C -1.203 175.437 176.600 0.066 0.000 0.973 3 K CA -0.513 55.835 56.287 0.101 0.000 0.828 3 K CB 2.150 34.707 32.500 0.095 0.000 1.226 3 K HN 0.143 nan 8.250 nan 0.000 0.437 4 A N 0.516 123.389 122.820 0.088 0.000 2.608 4 A HA 0.742 5.062 4.320 -0.000 0.000 0.292 4 A C -1.785 175.887 177.584 0.147 0.000 1.066 4 A CA -0.660 51.416 52.037 0.064 0.000 0.676 4 A CB 1.555 20.530 19.000 -0.042 0.000 1.277 4 A HN 0.456 nan 8.150 nan 0.000 0.413 5 V N -0.335 119.645 119.914 0.110 0.000 3.114 5 V HA 0.918 5.038 4.120 -0.000 0.000 0.308 5 V C -0.882 175.282 176.094 0.117 0.000 1.168 5 V CA 0.180 62.539 62.300 0.098 0.000 1.015 5 V CB 2.087 33.907 31.823 -0.004 0.000 1.050 5 V HN 2.356 nan 8.190 nan 0.000 0.433 6 A N 4.259 127.147 122.820 0.114 0.000 2.398 6 A HA 0.804 5.124 4.320 -0.000 0.000 0.301 6 A C -1.336 176.268 177.584 0.033 0.000 1.041 6 A CA -0.475 51.614 52.037 0.086 0.000 0.711 6 A CB 1.881 20.967 19.000 0.144 0.000 1.240 6 A HN 1.038 nan 8.150 nan 0.000 0.420 7 V N 3.532 123.455 119.914 0.014 0.000 2.364 7 V HA 0.283 4.403 4.120 -0.000 0.000 0.272 7 V C -0.401 175.696 176.094 0.004 0.000 1.036 7 V CA -0.327 61.973 62.300 0.000 0.000 0.880 7 V CB 0.921 32.740 31.823 -0.006 0.000 0.991 7 V HN 0.744 nan 8.190 nan 0.000 0.460 8 L N 6.182 127.408 121.223 0.005 0.000 2.305 8 L HA 0.570 4.910 4.340 -0.000 0.000 0.281 8 L C 0.047 176.911 176.870 -0.010 0.000 1.085 8 L CA 0.583 55.427 54.840 0.006 0.000 0.813 8 L CB 0.929 43.001 42.059 0.022 0.000 1.157 8 L HN 0.612 nan 8.230 nan 0.000 0.436 9 K N 1.137 121.527 120.400 -0.016 0.000 2.568 9 K HA 0.770 5.090 4.320 -0.000 0.000 0.273 9 K C -0.820 175.764 176.600 -0.026 0.000 0.951 9 K CA -0.557 55.718 56.287 -0.020 0.000 0.854 9 K CB 2.290 34.780 32.500 -0.016 0.000 1.424 9 K HN 0.700 nan 8.250 nan 0.000 0.427 10 G N 0.237 109.021 108.800 -0.026 0.000 2.815 10 G HA2 0.157 4.117 3.960 -0.000 0.000 0.305 10 G HA3 0.157 4.117 3.960 -0.000 0.000 0.305 10 G C -0.528 174.359 174.900 -0.022 0.000 1.277 10 G CA -0.363 44.720 45.100 -0.029 0.000 0.795 10 G HN 0.590 nan 8.290 nan 0.000 0.528 11 D N -0.330 120.058 120.400 -0.021 0.000 2.194 11 D HA 0.051 4.691 4.640 -0.000 0.000 0.204 11 D C 1.652 177.944 176.300 -0.013 0.000 0.964 11 D CA 1.295 55.286 54.000 -0.015 0.000 0.846 11 D CB 0.391 41.184 40.800 -0.012 0.000 0.962 11 D HN 0.354 nan 8.370 nan 0.000 0.490 12 G N 0.978 109.769 108.800 -0.015 0.000 2.882 12 G HA2 0.211 4.171 3.960 -0.000 0.000 0.164 12 G HA3 0.211 4.171 3.960 -0.000 0.000 0.164 12 G C -1.633 173.256 174.900 -0.018 0.000 1.429 12 G CA -0.308 44.784 45.100 -0.014 0.000 1.059 12 G HN -0.019 nan 8.290 nan 0.000 0.581 13 P HA 0.131 nan 4.420 nan 0.000 0.235 13 P C 0.530 177.813 177.300 -0.030 0.000 1.177 13 P CA 0.116 63.203 63.100 -0.021 0.000 0.785 13 P CB 0.143 31.833 31.700 -0.017 0.000 0.885 14 V N 1.839 121.729 119.914 -0.040 0.000 2.465 14 V HA 0.454 4.574 4.120 -0.000 0.000 0.279 14 V C -0.730 175.338 176.094 -0.044 0.000 1.045 14 V CA -0.380 61.889 62.300 -0.053 0.000 0.938 14 V CB 0.808 32.578 31.823 -0.088 0.000 0.986 14 V HN 0.228 nan 8.190 nan 0.000 0.467 15 Q N 4.970 124.746 119.800 -0.041 0.000 2.377 15 Q HA 0.843 5.183 4.340 -0.000 0.000 0.279 15 Q C -0.661 175.320 176.000 -0.032 0.000 1.049 15 Q CA -0.620 55.164 55.803 -0.031 0.000 0.825 15 Q CB 2.348 31.071 28.738 -0.024 0.000 1.401 15 Q HN 1.137 nan 8.270 nan 0.000 0.404 16 G N 0.910 109.695 108.800 -0.025 0.000 2.559 16 G HA2 0.600 4.560 3.960 -0.000 0.000 0.291 16 G HA3 0.600 4.560 3.960 -0.000 0.000 0.291 16 G C -1.677 173.207 174.900 -0.027 0.000 1.424 16 G CA -0.829 44.254 45.100 -0.029 0.000 0.786 16 G HN 0.544 nan 8.290 nan 0.000 0.485 17 I N 1.096 121.639 120.570 -0.046 0.000 2.478 17 I HA 0.382 4.552 4.170 -0.000 0.000 0.287 17 I C -0.846 175.200 176.117 -0.117 0.000 1.042 17 I CA -0.753 60.508 61.300 -0.065 0.000 1.067 17 I CB 1.921 39.879 38.000 -0.069 0.000 1.233 17 I HN 0.140 nan 8.210 nan 0.000 0.431 18 I N 5.188 125.681 120.570 -0.128 0.000 2.404 18 I HA 0.360 4.530 4.170 -0.000 0.000 0.293 18 I C -0.384 175.486 176.117 -0.412 0.000 0.992 18 I CA -0.619 60.528 61.300 -0.256 0.000 1.149 18 I CB 1.569 39.484 38.000 -0.142 0.000 1.315 18 I HN 0.541 nan 8.210 nan 0.000 0.446 19 N N 5.503 123.754 118.700 -0.748 0.000 2.456 19 N HA 0.685 5.425 4.740 -0.000 0.000 0.296 19 N C -1.198 173.773 175.510 -0.899 0.000 1.102 19 N CA -0.234 52.286 53.050 -0.883 0.000 0.924 19 N CB 1.456 38.986 38.487 -1.595 0.000 1.186 19 N HN 0.220 nan 8.380 nan 0.000 0.492 20 F N -0.233 119.522 119.950 -0.325 0.000 2.563 20 F HA 0.514 5.041 4.527 -0.000 0.000 0.316 20 F C 0.126 175.973 175.800 0.078 0.000 1.076 20 F CA -0.774 57.197 58.000 -0.047 0.000 0.921 20 F CB 1.980 40.978 39.000 -0.004 0.000 1.209 20 F HN 0.301 nan 8.300 nan 0.000 0.462 21 E N 1.704 122.175 120.200 0.450 0.000 2.321 21 E HA 0.310 4.660 4.350 -0.000 0.000 0.278 21 E C -1.946 174.813 176.600 0.264 0.000 0.902 21 E CA -0.690 55.931 56.400 0.368 0.000 0.758 21 E CB 2.311 32.334 29.700 0.537 0.000 1.213 21 E HN 0.753 nan 8.360 nan 0.000 0.426 22 Q N 3.883 123.790 119.800 0.177 0.000 2.303 22 Q HA 0.277 4.617 4.340 -0.000 0.000 0.267 22 Q C -0.297 175.760 176.000 0.094 0.000 1.011 22 Q CA -0.318 55.561 55.803 0.126 0.000 0.740 22 Q CB 1.301 30.100 28.738 0.102 0.000 1.250 22 Q HN 0.512 nan 8.270 nan 0.000 0.458 23 K N 1.403 121.850 120.400 0.078 0.000 2.288 23 K HA 0.010 4.330 4.320 -0.000 0.000 0.201 23 K C -0.334 176.292 176.600 0.044 0.000 1.048 23 K CA 0.983 57.304 56.287 0.057 0.000 0.956 23 K CB 0.466 32.992 32.500 0.044 0.000 0.746 23 K HN 0.541 nan 8.250 nan 0.000 0.461 24 E N -1.087 119.139 120.200 0.044 0.000 2.331 24 E HA 0.104 4.454 4.350 -0.000 0.000 0.275 24 E C 0.055 176.675 176.600 0.033 0.000 0.895 24 E CA -0.239 56.181 56.400 0.033 0.000 0.753 24 E CB 1.873 31.588 29.700 0.026 0.000 1.216 24 E HN -0.050 nan 8.360 nan 0.000 0.434 25 S N 2.033 117.748 115.700 0.025 0.000 2.389 25 S HA -0.281 4.189 4.470 -0.000 0.000 0.231 25 S C 1.157 175.768 174.600 0.018 0.000 1.052 25 S CA 1.993 60.205 58.200 0.020 0.000 1.053 25 S CB -0.503 62.704 63.200 0.011 0.000 0.886 25 S HN 0.721 nan 8.310 nan 0.000 0.456 26 N N 1.854 120.564 118.700 0.016 0.000 2.275 26 N HA 0.282 5.022 4.740 -0.000 0.000 0.236 26 N C 0.290 175.812 175.510 0.021 0.000 1.154 26 N CA 0.198 53.255 53.050 0.012 0.000 0.866 26 N CB -0.042 38.445 38.487 0.001 0.000 1.093 26 N HN 0.427 nan 8.380 nan 0.000 0.515 27 G N 0.624 109.443 108.800 0.032 0.000 2.568 27 G HA2 0.571 4.531 3.960 -0.000 0.000 0.293 27 G HA3 0.571 4.531 3.960 -0.000 0.000 0.293 27 G C -2.928 172.005 174.900 0.055 0.000 1.347 27 G CA -1.295 43.828 45.100 0.039 0.000 1.039 27 G HN 0.120 nan 8.290 nan 0.000 0.523 28 P HA 0.373 nan 4.420 nan 0.000 0.290 28 P C -0.626 176.739 177.300 0.107 0.000 1.276 28 P CA -0.543 62.605 63.100 0.079 0.000 0.808 28 P CB 1.784 33.524 31.700 0.067 0.000 0.966 29 V N 3.910 123.906 119.914 0.138 0.000 2.385 29 V HA 0.179 4.299 4.120 -0.000 0.000 0.269 29 V C 0.632 176.857 176.094 0.218 0.000 1.043 29 V CA -0.367 62.050 62.300 0.196 0.000 0.906 29 V CB 0.563 32.519 31.823 0.221 0.000 0.995 29 V HN 0.430 nan 8.190 nan 0.000 0.467 30 K N 5.215 125.756 120.400 0.235 0.000 2.322 30 K HA 0.424 4.744 4.320 -0.000 0.000 0.283 30 K C -0.967 175.864 176.600 0.386 0.000 1.042 30 K CA 0.099 56.540 56.287 0.256 0.000 0.958 30 K CB 1.013 33.627 32.500 0.190 0.000 0.984 30 K HN 0.409 nan 8.250 nan 0.000 0.473 31 V N 6.200 126.302 119.914 0.314 0.000 2.531 31 V HA 0.672 4.792 4.120 -0.000 0.000 0.301 31 V C -1.234 175.014 176.094 0.257 0.000 1.034 31 V CA -0.598 61.772 62.300 0.118 0.000 0.865 31 V CB 0.703 32.550 31.823 0.041 0.000 0.995 31 V HN 0.964 nan 8.190 nan 0.000 0.424 32 W N 3.432 124.632 121.300 -0.167 0.000 3.146 32 W HA 0.925 5.585 4.660 -0.000 0.000 0.319 32 W C -0.213 176.244 176.519 -0.104 0.000 1.258 32 W CA -0.100 57.183 57.345 -0.103 0.000 1.189 32 W CB 1.188 30.611 29.460 -0.062 0.000 1.412 32 W HN 1.047 nan 8.180 nan 0.000 0.567 33 G N 0.611 109.404 108.800 -0.012 0.000 2.368 33 G HA2 0.482 4.442 3.960 -0.000 0.000 0.269 33 G HA3 0.482 4.442 3.960 -0.000 0.000 0.269 33 G C -1.431 173.446 174.900 -0.039 0.000 1.291 33 G CA -0.367 44.680 45.100 -0.089 0.000 0.903 33 G HN 0.951 nan 8.290 nan 0.000 0.483 34 S N -1.149 114.518 115.700 -0.054 0.000 2.667 34 S HA 0.850 5.320 4.470 -0.000 0.000 0.292 34 S C -0.870 173.690 174.600 -0.067 0.000 1.126 34 S CA -0.622 57.545 58.200 -0.054 0.000 0.881 34 S CB 1.857 65.038 63.200 -0.032 0.000 1.132 34 S HN 0.735 nan 8.310 nan 0.000 0.492 35 I N 1.874 122.399 120.570 -0.074 0.000 2.534 35 I HA 0.336 4.506 4.170 -0.000 0.000 0.286 35 I C -0.318 175.759 176.117 -0.067 0.000 1.094 35 I CA -0.647 60.609 61.300 -0.074 0.000 1.055 35 I CB 1.808 39.744 38.000 -0.106 0.000 1.225 35 I HN 0.606 nan 8.210 nan 0.000 0.435 36 K N 3.666 124.036 120.400 -0.052 0.000 2.177 36 K HA 0.800 5.120 4.320 -0.000 0.000 0.238 36 K C 0.687 177.255 176.600 -0.053 0.000 1.015 36 K CA -0.088 56.173 56.287 -0.044 0.000 0.922 36 K CB 1.582 34.065 32.500 -0.030 0.000 1.127 36 K HN 0.743 nan 8.250 nan 0.000 0.469 37 G N -0.296 108.478 108.800 -0.044 0.000 2.141 37 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.231 37 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.231 37 G C -0.690 174.173 174.900 -0.060 0.000 0.984 37 G CA -0.036 45.038 45.100 -0.043 0.000 0.660 37 G HN 0.347 nan 8.290 nan 0.000 0.525 38 L N 1.913 123.091 121.223 -0.075 0.000 2.334 38 L HA 0.731 5.071 4.340 -0.000 0.000 0.275 38 L C 1.197 178.074 176.870 0.011 0.000 1.036 38 L CA -0.072 54.693 54.840 -0.125 0.000 0.807 38 L CB 1.481 43.408 42.059 -0.220 0.000 1.231 38 L HN 0.334 nan 8.230 nan 0.000 0.438 39 T N 0.013 114.628 114.554 0.100 0.000 2.832 39 T HA 0.245 4.595 4.350 -0.000 0.000 0.296 39 T C 0.167 174.988 174.700 0.201 0.000 0.968 39 T CA -0.755 61.428 62.100 0.138 0.000 1.107 39 T CB 0.328 69.280 68.868 0.139 0.000 0.916 39 T HN 0.599 nan 8.240 nan 0.000 0.517 40 E N 1.655 121.917 120.200 0.104 0.000 3.056 40 E HA 0.235 4.585 4.350 -0.000 0.000 0.264 40 E C 0.938 177.557 176.600 0.031 0.000 0.899 40 E CA 1.445 57.886 56.400 0.068 0.000 0.966 40 E CB -0.598 29.121 29.700 0.032 0.000 0.913 40 E HN 1.136 nan 8.360 nan 0.000 0.522 41 G N 2.259 111.060 108.800 0.001 0.000 2.352 41 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.324 41 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.324 41 G C -1.408 173.369 174.900 -0.205 0.000 1.249 41 G CA -0.590 44.453 45.100 -0.095 0.000 1.053 41 G HN 0.505 nan 8.290 nan 0.000 0.492 42 L N 1.690 122.745 121.223 -0.280 0.000 2.350 42 L HA 0.720 5.060 4.340 -0.000 0.000 0.275 42 L C 0.187 176.760 176.870 -0.495 0.000 1.099 42 L CA -0.151 54.536 54.840 -0.255 0.000 0.808 42 L CB 1.101 43.085 42.059 -0.125 0.000 1.149 42 L HN 0.644 nan 8.230 nan 0.000 0.442 43 H N 1.696 120.778 119.070 0.019 0.000 3.042 43 H HA 0.316 4.872 4.556 -0.000 0.000 0.345 43 H C -0.108 175.261 175.328 0.070 0.000 1.052 43 H CA -0.715 55.365 56.048 0.054 0.000 1.311 43 H CB 1.616 31.402 29.762 0.040 0.000 1.810 43 H HN 0.722 nan 8.280 nan 0.000 0.505 44 G N 1.407 110.335 108.800 0.214 0.000 2.491 44 G HA2 0.241 4.201 3.960 -0.000 0.000 0.238 44 G HA3 0.241 4.201 3.960 -0.000 0.000 0.238 44 G C -1.016 173.931 174.900 0.079 0.000 1.277 44 G CA 0.143 45.297 45.100 0.092 0.000 0.851 44 G HN 0.334 nan 8.290 nan 0.000 0.573 45 F N 1.819 121.503 119.950 -0.443 0.000 2.617 45 F HA 0.532 5.059 4.527 -0.000 0.000 0.325 45 F C -0.420 175.143 175.800 -0.394 0.000 1.179 45 F CA -1.001 56.846 58.000 -0.255 0.000 0.965 45 F CB 1.288 40.242 39.000 -0.077 0.000 1.232 45 F HN 0.648 nan 8.300 nan 0.000 0.461 46 H N 2.487 121.586 119.070 0.048 0.000 2.985 46 H HA 0.730 5.286 4.556 -0.000 0.000 0.360 46 H C -1.429 173.890 175.328 -0.014 0.000 1.221 46 H CA -1.350 54.660 56.048 -0.063 0.000 1.121 46 H CB 2.145 31.794 29.762 -0.188 0.000 1.854 46 H HN 0.242 nan 8.280 nan 0.000 0.551 47 V N 2.169 122.152 119.914 0.116 0.000 2.370 47 V HA 0.171 4.291 4.120 -0.000 0.000 0.283 47 V C -0.041 176.163 176.094 0.184 0.000 1.023 47 V CA -0.561 61.813 62.300 0.123 0.000 0.857 47 V CB 0.695 32.563 31.823 0.075 0.000 0.985 47 V HN 0.698 nan 8.190 nan 0.000 0.443 48 H N 2.362 121.480 119.070 0.080 0.000 2.508 48 H HA 0.270 4.826 4.556 -0.000 0.000 0.344 48 H C 0.809 176.093 175.328 -0.073 0.000 1.192 48 H CA -0.384 55.712 56.048 0.081 0.000 1.290 48 H CB 2.322 32.145 29.762 0.101 0.000 1.571 48 H HN 0.748 nan 8.280 nan 0.000 0.555 49 E N 1.666 121.778 120.200 -0.148 0.000 2.017 49 E HA -0.109 4.240 4.350 -0.000 0.000 0.193 49 E C -0.273 176.027 176.600 -0.499 0.000 0.997 49 E CA 1.005 57.138 56.400 -0.444 0.000 0.804 49 E CB 0.179 29.393 29.700 -0.809 0.000 0.757 49 E HN 0.234 nan 8.360 nan 0.000 0.448 50 F N -0.571 119.390 119.950 0.018 0.000 2.375 50 F HA 0.360 4.887 4.527 -0.000 0.000 0.333 50 F C 1.223 177.007 175.800 -0.028 0.000 1.104 50 F CA -0.395 57.593 58.000 -0.020 0.000 1.149 50 F CB 1.242 40.242 39.000 -0.001 0.000 1.190 50 F HN -0.064 nan 8.300 nan 0.000 0.533 51 G N 0.673 109.562 108.800 0.147 0.000 3.678 51 G HA2 0.018 3.978 3.960 -0.000 0.000 0.287 51 G HA3 0.018 3.978 3.960 -0.000 0.000 0.287 51 G C -0.530 174.406 174.900 0.060 0.000 1.280 51 G CA -0.192 44.943 45.100 0.058 0.000 1.118 51 G HN 0.549 nan 8.290 nan 0.000 0.563 52 D N 0.415 120.875 120.400 0.101 0.000 2.347 52 D HA 0.135 4.775 4.640 -0.000 0.000 0.235 52 D C -0.018 176.306 176.300 0.040 0.000 1.149 52 D CA -0.323 53.705 54.000 0.046 0.000 0.850 52 D CB 0.389 41.198 40.800 0.016 0.000 1.061 52 D HN 0.185 nan 8.370 nan 0.000 0.487 53 N N 2.257 120.966 118.700 0.014 0.000 2.480 53 N HA 0.015 4.755 4.740 -0.000 0.000 0.281 53 N C 1.238 176.746 175.510 -0.002 0.000 1.381 53 N CA -0.114 52.941 53.050 0.007 0.000 0.903 53 N CB 0.893 39.380 38.487 -0.000 0.000 1.274 53 N HN 0.413 nan 8.380 nan 0.000 0.505 54 T N -2.018 112.533 114.554 -0.005 0.000 2.674 54 T HA -0.155 4.195 4.350 -0.000 0.000 0.265 54 T C 1.699 176.394 174.700 -0.009 0.000 1.039 54 T CA 0.992 63.086 62.100 -0.010 0.000 1.150 54 T CB -0.194 68.664 68.868 -0.017 0.000 0.864 54 T HN 0.146 nan 8.240 nan 0.000 0.427 55 A N 1.547 124.364 122.820 -0.006 0.000 2.503 55 A HA 0.637 4.957 4.320 -0.000 0.000 0.263 55 A C 1.504 179.085 177.584 -0.005 0.000 1.360 55 A CA 0.330 52.364 52.037 -0.004 0.000 0.969 55 A CB -1.618 17.382 19.000 -0.000 0.000 1.000 55 A HN 1.248 nan 8.150 nan 0.000 0.530 56 G N -0.965 107.830 108.800 -0.008 0.000 2.547 56 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.271 56 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.271 56 G C 1.000 175.889 174.900 -0.018 0.000 1.209 56 G CA 0.084 45.175 45.100 -0.014 0.000 0.959 56 G HN 0.795 nan 8.290 nan 0.000 0.563 57 c N 0.720 119.299 118.600 -0.035 0.000 2.472 57 c HA 0.181 4.751 4.570 -0.000 0.000 0.278 57 c C 3.058 177.121 174.090 -0.046 0.000 1.447 57 c CA 1.676 57.968 56.329 -0.062 0.000 1.773 57 c CB -1.585 40.862 42.510 -0.104 0.000 1.793 57 c HN 0.816 nan 8.230 nan 0.000 0.544 58 T N 1.601 116.146 114.554 -0.015 0.000 2.867 58 T HA -0.123 4.227 4.350 -0.000 0.000 0.268 58 T C 1.856 176.583 174.700 0.046 0.000 1.057 58 T CA 1.910 64.017 62.100 0.012 0.000 1.136 58 T CB -0.294 68.582 68.868 0.014 0.000 0.874 58 T HN 0.749 nan 8.240 nan 0.000 0.466 59 S N 1.532 117.260 115.700 0.047 0.000 2.562 59 S HA 0.336 4.806 4.470 -0.000 0.000 0.221 59 S C 2.237 176.946 174.600 0.183 0.000 0.975 59 S CA 0.347 58.598 58.200 0.084 0.000 0.918 59 S CB -0.326 62.894 63.200 0.034 0.000 0.772 59 S HN 0.493 nan 8.310 nan 0.000 0.531 60 A N 1.717 124.626 122.820 0.149 0.000 2.194 60 A HA 0.392 4.712 4.320 -0.000 0.000 0.220 60 A C 1.600 179.347 177.584 0.273 0.000 1.162 60 A CA 0.896 53.044 52.037 0.186 0.000 0.674 60 A CB -1.397 17.630 19.000 0.044 0.000 0.789 60 A HN 1.382 nan 8.150 nan 0.000 0.470 61 G N -1.407 107.588 108.800 0.325 0.000 2.741 61 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.222 61 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.222 61 G C -2.322 172.691 174.900 0.187 0.000 1.364 61 G CA -0.244 45.017 45.100 0.268 0.000 0.866 61 G HN 0.508 nan 8.290 nan 0.000 0.555 62 P HA 0.236 nan 4.420 nan 0.000 0.297 62 P C -0.102 177.056 177.300 -0.238 0.000 1.303 62 P CA -0.374 62.662 63.100 -0.108 0.000 0.753 62 P CB 0.327 31.930 31.700 -0.162 0.000 1.281 63 H N -1.088 117.690 119.070 -0.487 0.000 2.886 63 H HA 0.034 4.590 4.556 -0.000 0.000 0.329 63 H C 0.056 175.164 175.328 -0.366 0.000 1.044 63 H CA -0.654 55.071 56.048 -0.538 0.000 1.456 63 H CB -0.149 29.357 29.762 -0.428 0.000 1.464 63 H HN 0.256 nan 8.280 nan 0.000 0.573 64 F N 4.231 124.034 119.950 -0.246 0.000 2.518 64 F HA -0.034 4.493 4.527 -0.000 0.000 0.375 64 F C 0.038 175.693 175.800 -0.241 0.000 1.097 64 F CA -0.592 57.261 58.000 -0.244 0.000 1.108 64 F CB -0.327 38.562 39.000 -0.186 0.000 1.078 64 F HN 0.459 nan 8.300 nan 0.000 0.564 65 N N 8.624 127.035 118.700 -0.480 0.000 2.841 65 N HA 0.343 5.083 4.740 -0.000 0.000 0.257 65 N C -1.881 173.359 175.510 -0.450 0.000 1.396 65 N CA -1.992 50.741 53.050 -0.530 0.000 0.823 65 N CB 0.758 38.958 38.487 -0.479 0.000 1.162 65 N HN 0.296 nan 8.380 nan 0.000 0.503 66 P HA -0.070 nan 4.420 nan 0.000 0.218 66 P C 0.543 177.765 177.300 -0.130 0.000 1.149 66 P CA 0.863 63.804 63.100 -0.265 0.000 0.817 66 P CB 0.609 32.162 31.700 -0.244 0.000 0.785 67 L N -0.191 120.935 121.223 -0.160 0.000 2.848 67 L HA 0.180 4.520 4.340 -0.000 0.000 0.240 67 L C 0.208 177.044 176.870 -0.055 0.000 1.232 67 L CA -0.305 54.495 54.840 -0.066 0.000 1.031 67 L CB -0.640 41.391 42.059 -0.046 0.000 1.338 67 L HN -0.177 nan 8.230 nan 0.000 0.509 68 S N 1.043 116.706 115.700 -0.062 0.000 3.280 68 S HA -0.179 4.291 4.470 -0.000 0.000 0.349 68 S C 0.661 175.265 174.600 0.006 0.000 0.936 68 S CA 0.617 58.801 58.200 -0.026 0.000 1.301 68 S CB -1.186 62.004 63.200 -0.016 0.000 0.907 68 S HN 0.425 nan 8.310 nan 0.000 0.516 69 R N 0.804 121.328 120.500 0.040 0.000 2.893 69 R HA 0.607 4.947 4.340 -0.000 0.000 0.223 69 R C 0.631 176.975 176.300 0.073 0.000 1.433 69 R CA -0.770 55.348 56.100 0.030 0.000 1.063 69 R CB 0.524 30.815 30.300 -0.014 0.000 1.758 69 R HN 0.288 nan 8.270 nan 0.000 0.524 70 K N -0.297 120.079 120.400 -0.039 0.000 2.210 70 K HA 0.226 4.546 4.320 -0.000 0.000 0.236 70 K C -0.385 175.965 176.600 -0.415 0.000 1.016 70 K CA -0.628 55.606 56.287 -0.088 0.000 0.913 70 K CB 0.845 33.313 32.500 -0.053 0.000 1.141 70 K HN 0.398 nan 8.250 nan 0.000 0.462 71 H N -1.130 117.643 119.070 -0.495 0.000 2.679 71 H HA 0.444 5.000 4.556 -0.000 0.000 0.369 71 H C -0.014 175.132 175.328 -0.303 0.000 1.178 71 H CA 1.151 56.822 56.048 -0.628 0.000 1.419 71 H CB 0.858 30.456 29.762 -0.272 0.000 1.458 71 H HN 0.624 nan 8.280 nan 0.000 0.605 72 G N 0.564 108.908 108.800 -0.760 0.000 2.489 72 G HA2 0.462 4.422 3.960 -0.000 0.000 0.305 72 G HA3 0.462 4.422 3.960 -0.000 0.000 0.305 72 G C -0.720 173.920 174.900 -0.432 0.000 1.311 72 G CA -0.413 44.457 45.100 -0.384 0.000 0.813 72 G HN 0.890 nan 8.290 nan 0.000 0.480 73 G N -1.038 107.648 108.800 -0.191 0.000 2.521 73 G HA2 0.653 4.613 3.960 -0.000 0.000 0.323 73 G HA3 0.653 4.613 3.960 -0.000 0.000 0.323 73 G C -1.185 173.664 174.900 -0.085 0.000 1.211 73 G CA -0.970 44.068 45.100 -0.103 0.000 0.979 73 G HN 0.398 nan 8.290 nan 0.000 0.490 74 P HA 0.028 nan 4.420 nan 0.000 0.226 74 P C 0.671 177.965 177.300 -0.010 0.000 1.153 74 P CA 0.980 64.074 63.100 -0.011 0.000 0.777 74 P CB 0.406 32.127 31.700 0.035 0.000 0.794 75 K N -0.347 120.046 120.400 -0.012 0.000 2.514 75 K HA 0.169 4.489 4.320 -0.000 0.000 0.207 75 K C -0.134 176.455 176.600 -0.018 0.000 1.035 75 K CA -0.259 56.023 56.287 -0.007 0.000 1.113 75 K CB 0.444 32.945 32.500 0.002 0.000 0.846 75 K HN 0.114 nan 8.250 nan 0.000 0.491 76 D N 0.842 121.220 120.400 -0.036 0.000 2.387 76 D HA 0.108 4.748 4.640 -0.000 0.000 0.255 76 D C 0.858 177.133 176.300 -0.043 0.000 1.081 76 D CA -0.265 53.710 54.000 -0.042 0.000 0.994 76 D CB 1.442 42.204 40.800 -0.064 0.000 1.127 76 D HN -0.043 nan 8.370 nan 0.000 0.513 77 E N -0.151 120.026 120.200 -0.038 0.000 2.060 77 E HA -0.099 4.251 4.350 -0.000 0.000 0.189 77 E C 0.055 176.628 176.600 -0.046 0.000 0.974 77 E CA 0.583 56.964 56.400 -0.031 0.000 0.808 77 E CB 0.254 29.941 29.700 -0.022 0.000 0.768 77 E HN 0.228 nan 8.360 nan 0.000 0.453 78 E N 1.179 121.343 120.200 -0.059 0.000 2.052 78 E HA 0.121 4.471 4.350 -0.000 0.000 0.283 78 E C -0.978 175.546 176.600 -0.127 0.000 1.071 78 E CA -0.173 56.182 56.400 -0.075 0.000 0.851 78 E CB 0.183 29.846 29.700 -0.062 0.000 1.066 78 E HN 0.086 nan 8.360 nan 0.000 0.396 79 R N 1.640 122.053 120.500 -0.145 0.000 2.728 79 R HA 0.415 4.755 4.340 -0.000 0.000 0.274 79 R C -1.183 175.020 176.300 -0.162 0.000 1.032 79 R CA -0.796 55.164 56.100 -0.233 0.000 0.866 79 R CB 0.312 30.492 30.300 -0.200 0.000 1.263 79 R HN 0.419 nan 8.270 nan 0.000 0.475 80 H N -0.266 118.691 119.070 -0.187 0.000 2.505 80 H HA 0.233 4.789 4.556 -0.000 0.000 0.351 80 H C 0.735 175.909 175.328 -0.256 0.000 1.151 80 H CA -0.775 55.145 56.048 -0.214 0.000 1.339 80 H CB 1.757 31.424 29.762 -0.157 0.000 1.483 80 H HN 0.281 nan 8.280 nan 0.000 0.558 81 V N 2.328 122.077 119.914 -0.275 0.000 2.392 81 V HA -0.205 3.915 4.120 -0.000 0.000 0.249 81 V C 2.282 178.302 176.094 -0.122 0.000 1.059 81 V CA 2.303 64.407 62.300 -0.326 0.000 1.051 81 V CB -0.684 30.698 31.823 -0.734 0.000 0.658 81 V HN 1.076 nan 8.190 nan 0.000 0.455 82 G N -0.553 108.198 108.800 -0.082 0.000 2.776 82 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.209 82 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.209 82 G C 0.136 175.027 174.900 -0.015 0.000 1.145 82 G CA -0.028 45.084 45.100 0.019 0.000 0.791 82 G HN 0.461 nan 8.290 nan 0.000 0.530 83 D N 0.540 120.921 120.400 -0.031 0.000 2.365 83 D HA 0.273 4.913 4.640 -0.000 0.000 0.237 83 D C 0.837 177.164 176.300 0.044 0.000 1.190 83 D CA -0.100 53.899 54.000 -0.001 0.000 0.867 83 D CB 1.558 42.250 40.800 -0.181 0.000 1.050 83 D HN 0.064 nan 8.370 nan 0.000 0.491 84 L N 1.606 122.889 121.223 0.099 0.000 2.818 84 L HA 0.255 4.595 4.340 -0.000 0.000 0.243 84 L C 1.578 178.568 176.870 0.200 0.000 1.185 84 L CA -0.258 54.666 54.840 0.139 0.000 0.988 84 L CB -0.031 42.100 42.059 0.120 0.000 1.292 84 L HN 0.614 nan 8.230 nan 0.000 0.519 85 G N 1.133 110.024 108.800 0.153 0.000 2.609 85 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.288 85 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.288 85 G C -0.072 174.908 174.900 0.134 0.000 1.211 85 G CA -0.152 45.028 45.100 0.133 0.000 0.963 85 G HN 0.330 nan 8.290 nan 0.000 0.541 86 N N 0.016 118.776 118.700 0.100 0.000 2.324 86 N HA 0.548 5.288 4.740 -0.000 0.000 0.285 86 N C -0.334 175.169 175.510 -0.012 0.000 1.076 86 N CA 0.301 53.385 53.050 0.057 0.000 0.864 86 N CB 2.444 40.954 38.487 0.037 0.000 1.632 86 N HN 1.274 nan 8.380 nan 0.000 0.478 87 V N -0.911 118.967 119.914 -0.061 0.000 2.713 87 V HA 0.780 4.900 4.120 -0.000 0.000 0.307 87 V C 0.113 176.195 176.094 -0.021 0.000 1.052 87 V CA -0.333 61.887 62.300 -0.133 0.000 0.967 87 V CB 1.709 33.327 31.823 -0.343 0.000 1.019 87 V HN 0.569 nan 8.190 nan 0.000 0.459 88 T N 3.207 117.744 114.554 -0.028 0.000 2.815 88 T HA 0.738 5.088 4.350 -0.000 0.000 0.289 88 T C -0.003 174.710 174.700 0.021 0.000 1.000 88 T CA 0.067 62.169 62.100 0.002 0.000 0.958 88 T CB 1.152 70.009 68.868 -0.018 0.000 0.944 88 T HN 1.300 nan 8.240 nan 0.000 0.442 89 A N 3.576 126.444 122.820 0.079 0.000 2.301 89 A HA 0.626 4.946 4.320 -0.000 0.000 0.298 89 A C 0.369 177.977 177.584 0.041 0.000 1.185 89 A CA -0.820 51.260 52.037 0.072 0.000 0.830 89 A CB 0.202 19.293 19.000 0.151 0.000 1.112 89 A HN 0.868 nan 8.150 nan 0.000 0.508 90 D N 1.839 122.251 120.400 0.020 0.000 2.469 90 D HA 0.200 4.840 4.640 -0.000 0.000 0.278 90 D C 0.900 177.210 176.300 0.016 0.000 1.231 90 D CA -0.335 53.673 54.000 0.013 0.000 1.075 90 D CB 0.223 41.026 40.800 0.004 0.000 1.121 90 D HN 0.428 nan 8.370 nan 0.000 0.571 91 K N -0.826 119.579 120.400 0.010 0.000 2.107 91 K HA -0.158 4.161 4.320 -0.000 0.000 0.211 91 K C 0.552 177.158 176.600 0.010 0.000 1.049 91 K CA 1.734 58.026 56.287 0.009 0.000 0.927 91 K CB -0.345 32.158 32.500 0.005 0.000 0.714 91 K HN 0.415 nan 8.250 nan 0.000 0.452 92 D N -0.206 120.198 120.400 0.007 0.000 2.413 92 D HA 0.067 4.707 4.640 -0.000 0.000 0.237 92 D C 0.775 177.077 176.300 0.004 0.000 1.171 92 D CA 0.506 54.509 54.000 0.004 0.000 0.839 92 D CB 0.256 41.057 40.800 0.001 0.000 0.950 92 D HN 0.419 nan 8.370 nan 0.000 0.499 93 G N 0.554 109.362 108.800 0.013 0.000 2.244 93 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.274 93 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.274 93 G C 0.499 175.396 174.900 -0.005 0.000 1.002 93 G CA 0.366 45.474 45.100 0.014 0.000 0.740 93 G HN 0.344 nan 8.290 nan 0.000 0.516 94 V N 0.277 120.187 119.914 -0.007 0.000 2.481 94 V HA 0.740 4.860 4.120 -0.000 0.000 0.286 94 V C 0.598 176.679 176.094 -0.022 0.000 1.042 94 V CA -0.123 62.164 62.300 -0.020 0.000 0.928 94 V CB 1.691 33.505 31.823 -0.016 0.000 0.986 94 V HN 1.013 nan 8.190 nan 0.000 0.462 95 A N 3.805 126.598 122.820 -0.045 0.000 2.304 95 A HA 0.657 4.977 4.320 -0.000 0.000 0.314 95 A C -0.654 176.886 177.584 -0.074 0.000 1.187 95 A CA -0.734 51.268 52.037 -0.059 0.000 0.810 95 A CB 0.447 19.391 19.000 -0.093 0.000 1.183 95 A HN 0.780 nan 8.150 nan 0.000 0.487 96 D N 2.328 122.695 120.400 -0.054 0.000 2.232 96 D HA 0.400 5.040 4.640 -0.000 0.000 0.242 96 D C -0.284 175.980 176.300 -0.060 0.000 1.093 96 D CA 0.007 53.983 54.000 -0.039 0.000 0.845 96 D CB 1.931 42.725 40.800 -0.010 0.000 1.124 96 D HN 0.179 nan 8.370 nan 0.000 0.467 97 V N 1.381 121.255 119.914 -0.067 0.000 2.472 97 V HA 0.516 4.636 4.120 -0.000 0.000 0.290 97 V C 0.317 176.433 176.094 0.037 0.000 1.037 97 V CA -0.371 61.878 62.300 -0.085 0.000 0.908 97 V CB 1.638 33.347 31.823 -0.190 0.000 0.985 97 V HN 0.541 nan 8.190 nan 0.000 0.454 98 S N 4.821 120.547 115.700 0.044 0.000 2.614 98 S HA 0.723 5.193 4.470 -0.000 0.000 0.259 98 S C -1.139 173.503 174.600 0.070 0.000 1.118 98 S CA -0.318 57.934 58.200 0.087 0.000 1.065 98 S CB 0.384 63.610 63.200 0.043 0.000 1.121 98 S HN 0.577 nan 8.310 nan 0.000 0.458 99 I N 2.651 123.284 120.570 0.106 0.000 2.994 99 I HA 0.534 4.704 4.170 -0.000 0.000 0.306 99 I C -0.628 175.559 176.117 0.116 0.000 1.195 99 I CA -0.627 60.737 61.300 0.107 0.000 1.001 99 I CB 2.476 40.569 38.000 0.154 0.000 1.244 99 I HN 0.455 nan 8.210 nan 0.000 0.437 100 E N 2.518 122.777 120.200 0.098 0.000 2.256 100 E HA 0.433 4.783 4.350 -0.000 0.000 0.268 100 E C -1.846 174.814 176.600 0.100 0.000 0.877 100 E CA -0.643 55.816 56.400 0.098 0.000 0.757 100 E CB 2.733 32.472 29.700 0.065 0.000 1.183 100 E HN 0.438 nan 8.360 nan 0.000 0.418 101 D N 0.180 120.649 120.400 0.116 0.000 2.819 101 D HA 0.297 4.937 4.640 -0.000 0.000 0.232 101 D C -0.434 175.924 176.300 0.097 0.000 1.160 101 D CA -0.344 53.719 54.000 0.104 0.000 0.858 101 D CB 1.802 42.676 40.800 0.123 0.000 1.610 101 D HN 0.164 nan 8.370 nan 0.000 0.481 102 S N 0.784 116.530 115.700 0.077 0.000 2.578 102 S HA 0.114 4.584 4.470 -0.000 0.000 0.231 102 S C 1.143 175.793 174.600 0.083 0.000 0.994 102 S CA -0.265 57.978 58.200 0.072 0.000 0.956 102 S CB 0.637 63.868 63.200 0.052 0.000 0.870 102 S HN 0.375 nan 8.310 nan 0.000 0.494 103 V N 1.818 121.787 119.914 0.091 0.000 3.085 103 V HA 0.278 4.398 4.120 -0.000 0.000 0.245 103 V C 0.891 177.089 176.094 0.173 0.000 1.114 103 V CA 0.179 62.552 62.300 0.122 0.000 1.108 103 V CB -0.294 31.560 31.823 0.052 0.000 0.798 103 V HN 0.560 nan 8.190 nan 0.000 0.471 104 I N -1.300 119.348 120.570 0.130 0.000 2.638 104 I HA 0.586 4.756 4.170 -0.000 0.000 0.286 104 I C 0.040 176.243 176.117 0.142 0.000 1.088 104 I CA 0.483 61.870 61.300 0.144 0.000 1.397 104 I CB 1.194 39.268 38.000 0.124 0.000 1.414 104 I HN 0.031 nan 8.210 nan 0.000 0.566 105 S N 3.486 119.267 115.700 0.135 0.000 2.667 105 S HA 0.602 5.072 4.470 -0.000 0.000 0.292 105 S C 0.230 174.848 174.600 0.030 0.000 1.126 105 S CA -0.907 57.348 58.200 0.091 0.000 0.881 105 S CB 1.791 65.051 63.200 0.099 0.000 1.132 105 S HN 0.730 nan 8.310 nan 0.000 0.492 106 L N 1.814 123.045 121.223 0.014 0.000 2.640 106 L HA 0.331 4.671 4.340 -0.000 0.000 0.230 106 L C 0.270 177.131 176.870 -0.015 0.000 1.123 106 L CA -0.012 54.809 54.840 -0.032 0.000 0.900 106 L CB 0.210 42.260 42.059 -0.015 0.000 1.146 106 L HN 0.647 nan 8.230 nan 0.000 0.484 107 S N -1.846 113.861 115.700 0.011 0.000 2.638 107 S HA 0.842 5.312 4.470 -0.000 0.000 0.274 107 S C -0.034 174.582 174.600 0.026 0.000 1.157 107 S CA -0.202 58.005 58.200 0.011 0.000 0.826 107 S CB 2.308 65.513 63.200 0.009 0.000 1.139 107 S HN 0.276 nan 8.310 nan 0.000 0.474 108 G N 1.020 109.832 108.800 0.021 0.000 2.542 108 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.235 108 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.235 108 G C -0.760 174.175 174.900 0.059 0.000 1.286 108 G CA 0.256 45.370 45.100 0.023 0.000 0.904 108 G HN 0.834 nan 8.290 nan 0.000 0.577 109 D N 0.343 120.794 120.400 0.085 0.000 2.501 109 D HA 0.198 4.838 4.640 -0.000 0.000 0.226 109 D C 0.718 177.241 176.300 0.371 0.000 1.198 109 D CA 0.067 54.170 54.000 0.171 0.000 0.830 109 D CB -0.012 40.867 40.800 0.131 0.000 1.014 109 D HN 0.584 nan 8.370 nan 0.000 0.496 110 H N -0.119 119.045 119.070 0.157 0.000 2.469 110 H HA 0.163 4.719 4.556 -0.000 0.000 0.286 110 H C 0.204 175.683 175.328 0.252 0.000 1.106 110 H CA -0.259 55.935 56.048 0.244 0.000 1.055 110 H CB 0.871 30.693 29.762 0.100 0.000 1.618 110 H HN -0.115 nan 8.280 nan 0.000 0.559 111 S N 1.802 117.636 115.700 0.223 0.000 2.474 111 S HA 0.083 4.553 4.470 -0.000 0.000 0.276 111 S C 1.463 175.984 174.600 -0.130 0.000 1.227 111 S CA -0.731 57.490 58.200 0.036 0.000 1.050 111 S CB 0.064 63.256 63.200 -0.013 0.000 0.939 111 S HN 0.543 nan 8.310 nan 0.000 0.490 112 I N 3.508 123.984 120.570 -0.157 0.000 3.684 112 I HA 0.354 4.524 4.170 -0.000 0.000 0.304 112 I C 0.158 176.089 176.117 -0.310 0.000 1.278 112 I CA -0.050 61.073 61.300 -0.296 0.000 1.272 112 I CB -0.126 37.731 38.000 -0.238 0.000 1.029 112 I HN 0.464 nan 8.210 nan 0.000 0.458 113 I N 3.259 123.682 120.570 -0.244 0.000 2.496 113 I HA 0.217 4.386 4.170 -0.000 0.000 0.285 113 I C 1.402 177.419 176.117 -0.167 0.000 1.080 113 I CA 1.002 62.181 61.300 -0.202 0.000 1.404 113 I CB 0.880 38.792 38.000 -0.146 0.000 1.403 113 I HN 0.527 nan 8.210 nan 0.000 0.539 114 G N 5.269 113.988 108.800 -0.136 0.000 2.175 114 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.244 114 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.244 114 G C 0.344 175.182 174.900 -0.103 0.000 0.982 114 G CA -0.359 44.682 45.100 -0.097 0.000 0.641 114 G HN 0.593 nan 8.290 nan 0.000 0.527 115 R N -0.344 120.062 120.500 -0.156 0.000 2.797 115 R HA 0.676 5.016 4.340 -0.000 0.000 0.251 115 R C -0.449 175.802 176.300 -0.083 0.000 1.107 115 R CA -0.362 55.645 56.100 -0.155 0.000 1.084 115 R CB 0.800 30.910 30.300 -0.316 0.000 1.205 115 R HN 0.116 nan 8.270 nan 0.000 0.515 116 T N 1.828 116.365 114.554 -0.027 0.000 2.795 116 T HA 0.261 4.611 4.350 -0.000 0.000 0.282 116 T C -0.672 174.043 174.700 0.025 0.000 0.980 116 T CA -0.572 61.530 62.100 0.003 0.000 1.012 116 T CB 0.923 69.802 68.868 0.017 0.000 0.936 116 T HN 0.137 nan 8.240 nan 0.000 0.457 117 L N 5.369 126.600 121.223 0.013 0.000 2.305 117 L HA 0.636 4.976 4.340 -0.000 0.000 0.281 117 L C -0.889 175.980 176.870 -0.001 0.000 1.085 117 L CA -0.091 54.751 54.840 0.004 0.000 0.813 117 L CB 0.723 42.800 42.059 0.031 0.000 1.157 117 L HN 0.429 nan 8.230 nan 0.000 0.436 118 V N 5.524 125.447 119.914 0.015 0.000 2.656 118 V HA 0.517 4.637 4.120 -0.000 0.000 0.307 118 V C -0.686 175.460 176.094 0.086 0.000 1.051 118 V CA -0.824 61.459 62.300 -0.029 0.000 0.893 118 V CB 1.944 33.645 31.823 -0.204 0.000 0.999 118 V HN 0.554 nan 8.190 nan 0.000 0.426 119 V N 4.449 124.392 119.914 0.049 0.000 2.417 119 V HA 0.563 4.683 4.120 -0.000 0.000 0.291 119 V C -0.294 175.802 176.094 0.003 0.000 1.024 119 V CA -0.213 62.175 62.300 0.147 0.000 0.861 119 V CB 1.295 33.181 31.823 0.103 0.000 0.985 119 V HN 0.917 nan 8.190 nan 0.000 0.436 120 H N 3.413 122.572 119.070 0.148 0.000 2.499 120 H HA 0.292 4.848 4.556 -0.000 0.000 0.352 120 H C 0.711 176.157 175.328 0.196 0.000 1.237 120 H CA 0.102 56.251 56.048 0.168 0.000 1.343 120 H CB 1.829 31.729 29.762 0.230 0.000 1.578 120 H HN 0.820 nan 8.280 nan 0.000 0.577 121 E N 1.099 121.491 120.200 0.319 0.000 2.031 121 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 121 E C -0.175 176.617 176.600 0.320 0.000 0.994 121 E CA 1.255 57.814 56.400 0.265 0.000 0.800 121 E CB 0.342 30.151 29.700 0.182 0.000 0.752 121 E HN 0.411 nan 8.360 nan 0.000 0.447 122 K N -0.622 119.916 120.400 0.230 0.000 2.288 122 K HA 0.532 4.852 4.320 -0.000 0.000 0.234 122 K C -0.766 175.871 176.600 0.062 0.000 1.037 122 K CA -0.578 55.769 56.287 0.101 0.000 0.914 122 K CB 1.502 34.046 32.500 0.074 0.000 1.197 122 K HN 0.040 nan 8.250 nan 0.000 0.471 123 A N 1.233 124.045 122.820 -0.014 0.000 2.388 123 A HA 0.064 4.384 4.320 -0.000 0.000 0.257 123 A C -0.515 177.097 177.584 0.046 0.000 1.095 123 A CA -0.094 51.940 52.037 -0.005 0.000 0.791 123 A CB 0.141 19.122 19.000 -0.032 0.000 1.029 123 A HN 0.663 nan 8.150 nan 0.000 0.489 124 D N 1.284 121.733 120.400 0.083 0.000 2.308 124 D HA 0.187 4.827 4.640 -0.000 0.000 0.251 124 D C 0.542 176.904 176.300 0.102 0.000 1.127 124 D CA -0.205 53.870 54.000 0.124 0.000 0.876 124 D CB 1.114 42.062 40.800 0.246 0.000 1.176 124 D HN 0.533 nan 8.370 nan 0.000 0.446 125 D N 3.567 124.014 120.400 0.078 0.000 2.363 125 D HA -0.067 4.573 4.640 -0.000 0.000 0.220 125 D C 1.079 177.434 176.300 0.092 0.000 0.994 125 D CA 0.127 54.166 54.000 0.065 0.000 0.890 125 D CB -0.466 40.356 40.800 0.035 0.000 0.906 125 D HN 0.546 nan 8.370 nan 0.000 0.530 126 L N -1.763 119.564 121.223 0.174 0.000 4.140 126 L HA -0.172 4.168 4.340 -0.000 0.000 0.406 126 L C 1.332 178.281 176.870 0.132 0.000 1.175 126 L CA 0.036 54.974 54.840 0.163 0.000 0.939 126 L CB -2.164 39.931 42.059 0.060 0.000 2.105 126 L HN 0.409 nan 8.230 nan 0.000 0.803 127 G N -0.843 108.075 108.800 0.196 0.000 2.217 127 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.246 127 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.246 127 G C 0.467 175.393 174.900 0.044 0.000 0.990 127 G CA 0.349 45.513 45.100 0.107 0.000 0.627 127 G HN 0.382 nan 8.290 nan 0.000 0.522 128 K N 1.256 121.679 120.400 0.038 0.000 3.129 128 K HA 0.468 4.788 4.320 -0.000 0.000 0.241 128 K C 1.350 177.959 176.600 0.015 0.000 1.239 128 K CA 0.282 56.581 56.287 0.020 0.000 1.239 128 K CB 0.641 33.150 32.500 0.016 0.000 1.347 128 K HN 0.447 nan 8.250 nan 0.000 0.435 129 G N -0.108 108.700 108.800 0.013 0.000 3.159 129 G HA2 0.219 4.179 3.960 -0.000 0.000 0.232 129 G HA3 0.219 4.179 3.960 -0.000 0.000 0.232 129 G C 1.027 175.928 174.900 0.002 0.000 1.116 129 G CA 0.186 45.289 45.100 0.006 0.000 0.767 129 G HN 0.450 nan 8.290 nan 0.000 0.547 130 G N 0.621 109.422 108.800 0.003 0.000 2.284 130 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.261 130 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.261 130 G C 0.534 175.433 174.900 -0.001 0.000 0.997 130 G CA 0.862 45.963 45.100 0.001 0.000 0.621 130 G HN 1.037 nan 8.290 nan 0.000 0.534 131 N N -0.241 118.457 118.700 -0.003 0.000 2.448 131 N HA 0.537 5.277 4.740 -0.000 0.000 0.274 131 N C 0.916 176.421 175.510 -0.008 0.000 1.239 131 N CA 0.156 53.203 53.050 -0.006 0.000 0.982 131 N CB 0.593 39.076 38.487 -0.007 0.000 1.199 131 N HN 0.219 nan 8.380 nan 0.000 0.576 132 E N -0.705 119.489 120.200 -0.010 0.000 2.051 132 E HA -0.225 4.125 4.350 -0.000 0.000 0.192 132 E C 1.061 177.648 176.600 -0.021 0.000 0.991 132 E CA 1.001 57.394 56.400 -0.011 0.000 0.799 132 E CB 0.017 29.711 29.700 -0.010 0.000 0.748 132 E HN 0.580 nan 8.360 nan 0.000 0.449 133 E N 0.247 120.430 120.200 -0.029 0.000 2.153 133 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 133 E C 2.125 178.680 176.600 -0.075 0.000 0.988 133 E CA 0.513 56.882 56.400 -0.051 0.000 0.811 133 E CB -0.158 29.515 29.700 -0.045 0.000 0.746 133 E HN 0.111 nan 8.360 nan 0.000 0.466 134 S N 0.146 115.815 115.700 -0.050 0.000 2.359 134 S HA -0.163 4.307 4.470 -0.000 0.000 0.223 134 S C 1.976 176.556 174.600 -0.033 0.000 1.039 134 S CA 2.136 60.309 58.200 -0.045 0.000 1.042 134 S CB -0.248 62.949 63.200 -0.006 0.000 0.915 134 S HN 0.493 nan 8.310 nan 0.000 0.439 135 T N -1.010 113.540 114.554 -0.006 0.000 3.160 135 T HA 0.210 4.560 4.350 -0.000 0.000 0.257 135 T C 1.267 175.993 174.700 0.044 0.000 1.147 135 T CA 0.446 62.561 62.100 0.025 0.000 1.064 135 T CB 0.004 68.880 68.868 0.012 0.000 0.949 135 T HN 0.360 nan 8.240 nan 0.000 0.526 136 K N 0.866 121.258 120.400 -0.012 0.000 2.344 136 K HA 0.114 4.434 4.320 -0.000 0.000 0.200 136 K C 1.876 178.403 176.600 -0.122 0.000 1.132 136 K CA 1.060 57.344 56.287 -0.005 0.000 0.935 136 K CB 0.663 33.133 32.500 -0.051 0.000 1.089 136 K HN 0.455 nan 8.250 nan 0.000 0.496 137 T N -3.796 110.562 114.554 -0.327 0.000 3.130 137 T HA 0.204 4.554 4.350 -0.000 0.000 0.288 137 T C 1.068 175.330 174.700 -0.729 0.000 0.936 137 T CA 0.289 62.060 62.100 -0.548 0.000 0.897 137 T CB 0.991 69.630 68.868 -0.383 0.000 1.178 137 T HN 0.249 nan 8.240 nan 0.000 0.543 138 G N 2.589 110.918 108.800 -0.786 0.000 2.203 138 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.263 138 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.263 138 G C 0.240 175.037 174.900 -0.171 0.000 1.012 138 G CA 0.198 45.014 45.100 -0.473 0.000 0.749 138 G HN 0.880 nan 8.290 nan 0.000 0.512 139 N N -2.215 116.394 118.700 -0.151 0.000 2.705 139 N HA -0.166 4.574 4.740 -0.000 0.000 0.255 139 N C 1.299 176.793 175.510 -0.026 0.000 1.008 139 N CA 1.058 54.069 53.050 -0.065 0.000 0.742 139 N CB -0.889 37.579 38.487 -0.030 0.000 0.906 139 N HN 1.288 nan 8.380 nan 0.000 0.541 140 A N 0.095 122.888 122.820 -0.045 0.000 2.275 140 A HA 0.564 4.884 4.320 -0.000 0.000 0.212 140 A C 1.573 179.230 177.584 0.121 0.000 1.201 140 A CA 1.066 53.111 52.037 0.013 0.000 0.843 140 A CB -0.059 18.883 19.000 -0.096 0.000 0.873 140 A HN 1.072 nan 8.150 nan 0.000 0.492 141 G N -0.736 108.138 108.800 0.124 0.000 2.632 141 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.224 141 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.224 141 G C 0.111 175.187 174.900 0.293 0.000 1.341 141 G CA -0.296 44.907 45.100 0.172 0.000 0.880 141 G HN 0.785 nan 8.290 nan 0.000 0.566 142 S N 0.188 116.011 115.700 0.205 0.000 2.573 142 S HA 0.349 4.819 4.470 -0.000 0.000 0.277 142 S C 0.983 175.648 174.600 0.108 0.000 1.346 142 S CA 0.005 58.296 58.200 0.151 0.000 1.034 142 S CB 0.391 63.638 63.200 0.078 0.000 0.879 142 S HN 0.628 nan 8.310 nan 0.000 0.528 143 R N 2.248 122.721 120.500 -0.046 0.000 2.291 143 R HA 0.176 4.516 4.340 -0.000 0.000 0.333 143 R C 0.691 176.913 176.300 -0.131 0.000 1.082 143 R CA -0.113 55.830 56.100 -0.261 0.000 0.948 143 R CB -0.007 30.149 30.300 -0.240 0.000 1.009 143 R HN 0.582 nan 8.270 nan 0.000 0.460 144 L N 1.420 122.578 121.223 -0.109 0.000 2.162 144 L HA 0.193 4.533 4.340 -0.000 0.000 0.205 144 L C 0.872 177.701 176.870 -0.068 0.000 1.086 144 L CA 0.490 55.292 54.840 -0.063 0.000 0.778 144 L CB 0.032 42.060 42.059 -0.051 0.000 0.928 144 L HN 0.569 nan 8.230 nan 0.000 0.446 145 A N -0.734 122.038 122.820 -0.080 0.000 2.539 145 A HA 0.656 4.976 4.320 -0.000 0.000 0.296 145 A C -0.989 176.557 177.584 -0.064 0.000 1.073 145 A CA -0.550 51.453 52.037 -0.058 0.000 0.700 145 A CB 1.551 20.527 19.000 -0.040 0.000 1.296 145 A HN 0.298 nan 8.150 nan 0.000 0.405 146 c N -0.963 117.609 118.600 -0.047 0.000 3.306 146 c HA 1.035 5.605 4.570 -0.000 0.000 0.335 146 c C -0.030 174.048 174.090 -0.021 0.000 1.382 146 c CA -0.046 56.256 56.329 -0.045 0.000 1.254 146 c CB 1.190 43.648 42.510 -0.086 0.000 1.555 146 c HN 2.474 nan 8.230 nan 0.000 0.463 147 G N -0.063 108.731 108.800 -0.009 0.000 2.579 147 G HA2 0.607 4.567 3.960 -0.000 0.000 0.292 147 G HA3 0.607 4.567 3.960 -0.000 0.000 0.292 147 G C -1.742 173.158 174.900 0.001 0.000 1.484 147 G CA -0.431 44.669 45.100 -0.001 0.000 0.813 147 G HN 1.379 nan 8.290 nan 0.000 0.515 148 V N 1.268 121.179 119.914 -0.005 0.000 2.498 148 V HA 0.276 4.396 4.120 -0.000 0.000 0.279 148 V C 0.398 176.477 176.094 -0.025 0.000 1.048 148 V CA -0.390 61.899 62.300 -0.019 0.000 0.967 148 V CB 1.179 32.990 31.823 -0.019 0.000 0.988 148 V HN 0.545 nan 8.190 nan 0.000 0.473 149 I N 4.928 125.461 120.570 -0.061 0.000 2.494 149 I HA 0.322 4.492 4.170 -0.000 0.000 0.289 149 I C 1.107 177.170 176.117 -0.091 0.000 1.106 149 I CA 1.095 62.337 61.300 -0.095 0.000 1.369 149 I CB 0.182 38.019 38.000 -0.273 0.000 1.410 149 I HN 0.711 nan 8.210 nan 0.000 0.523 150 G N 6.427 115.199 108.800 -0.048 0.000 2.437 150 G HA2 0.664 4.624 3.960 -0.000 0.000 0.319 150 G HA3 0.664 4.624 3.960 -0.000 0.000 0.319 150 G C -0.219 174.659 174.900 -0.037 0.000 1.158 150 G CA -0.794 44.282 45.100 -0.039 0.000 0.899 150 G HN 0.469 nan 8.290 nan 0.000 0.502 151 I N 1.040 121.591 120.570 -0.031 0.000 2.588 151 I HA 0.386 4.556 4.170 -0.000 0.000 0.283 151 I C 0.902 177.017 176.117 -0.002 0.000 1.119 151 I CA 0.155 61.444 61.300 -0.018 0.000 1.419 151 I CB 1.185 39.175 38.000 -0.016 0.000 1.394 151 I HN 0.585 nan 8.210 nan 0.000 0.562 152 A N 6.069 128.895 122.820 0.011 0.000 2.539 152 A HA 0.793 5.113 4.320 -0.000 0.000 0.272 152 A C -0.871 176.730 177.584 0.028 0.000 1.286 152 A CA -0.346 51.702 52.037 0.017 0.000 0.792 152 A CB 2.030 21.040 19.000 0.018 0.000 1.355 152 A HN 0.639 nan 8.150 nan 0.000 0.472 153 Q N 0.000 119.820 119.800 0.033 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.829 55.803 0.043 0.000 1.022 153 Q CB 0.000 28.757 28.738 0.031 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481