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 1ozt_1_M DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFRVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH 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 0.000 177.620 177.584 0.059 0.000 1.274 1 A CA 0.000 52.068 52.037 0.052 0.000 0.836 1 A CB 0.000 19.030 19.000 0.049 0.000 0.831 2 T N 1.680 116.270 114.554 0.060 0.000 2.899 2 T HA 0.531 4.881 4.350 -0.000 0.000 0.295 2 T C 0.124 174.877 174.700 0.089 0.000 1.033 2 T CA 0.044 62.179 62.100 0.059 0.000 1.084 2 T CB 0.928 69.821 68.868 0.041 0.000 0.979 2 T HN 0.578 nan 8.240 nan 0.000 0.532 3 K N 0.183 120.634 120.400 0.085 0.000 2.482 3 K HA 0.802 5.122 4.320 -0.000 0.000 0.257 3 K C -1.032 175.617 176.600 0.081 0.000 0.969 3 K CA -1.035 55.324 56.287 0.120 0.000 0.842 3 K CB 2.561 35.138 32.500 0.128 0.000 1.359 3 K HN 0.688 nan 8.250 nan 0.000 0.441 4 A N 0.648 123.536 122.820 0.113 0.000 2.609 4 A HA 0.820 5.139 4.320 -0.000 0.000 0.291 4 A C -1.764 175.920 177.584 0.166 0.000 1.096 4 A CA -0.701 51.373 52.037 0.061 0.000 0.684 4 A CB 1.982 20.919 19.000 -0.106 0.000 1.282 4 A HN 0.408 nan 8.150 nan 0.000 0.412 5 V N -0.957 119.027 119.914 0.117 0.000 3.188 5 V HA 0.770 4.890 4.120 -0.000 0.000 0.305 5 V C -1.523 174.644 176.094 0.122 0.000 1.232 5 V CA -0.134 62.241 62.300 0.125 0.000 1.043 5 V CB 1.930 33.764 31.823 0.017 0.000 1.068 5 V HN 1.964 nan 8.190 nan 0.000 0.439 6 C N 3.742 123.110 119.300 0.113 0.000 2.811 6 C HA 0.767 5.226 4.460 -0.000 0.000 0.352 6 C C -1.119 173.894 174.990 0.038 0.000 1.098 6 C CA -0.295 58.776 59.018 0.089 0.000 1.295 6 C CB 0.795 28.644 27.740 0.182 0.000 1.758 6 C HN 0.871 nan 8.230 nan 0.000 0.488 7 V N 7.013 126.938 119.914 0.018 0.000 2.370 7 V HA 0.460 4.580 4.120 -0.000 0.000 0.279 7 V C -0.361 175.737 176.094 0.006 0.000 1.029 7 V CA -0.500 61.802 62.300 0.004 0.000 0.870 7 V CB 1.374 33.195 31.823 -0.003 0.000 0.984 7 V HN 0.675 nan 8.190 nan 0.000 0.451 8 L N 5.795 127.023 121.223 0.007 0.000 2.289 8 L HA 0.632 4.971 4.340 -0.000 0.000 0.285 8 L C 0.063 176.927 176.870 -0.010 0.000 1.049 8 L CA 0.037 54.880 54.840 0.005 0.000 0.804 8 L CB 1.086 43.158 42.059 0.021 0.000 1.195 8 L HN 0.669 nan 8.230 nan 0.000 0.428 9 K N 1.083 121.472 120.400 -0.018 0.000 2.509 9 K HA 0.840 5.160 4.320 -0.000 0.000 0.266 9 K C -0.419 176.162 176.600 -0.031 0.000 0.987 9 K CA -0.806 55.468 56.287 -0.023 0.000 0.868 9 K CB 3.004 35.492 32.500 -0.019 0.000 1.421 9 K HN 0.763 nan 8.250 nan 0.000 0.444 10 G N -0.292 108.489 108.800 -0.031 0.000 2.682 10 G HA2 0.147 4.107 3.960 -0.000 0.000 0.303 10 G HA3 0.147 4.107 3.960 -0.000 0.000 0.303 10 G C -0.706 174.178 174.900 -0.027 0.000 1.341 10 G CA -0.471 44.608 45.100 -0.035 0.000 0.784 10 G HN 0.509 nan 8.290 nan 0.000 0.497 11 D N -0.279 120.107 120.400 -0.025 0.000 2.277 11 D HA 0.090 4.730 4.640 -0.000 0.000 0.208 11 D C 1.623 177.914 176.300 -0.016 0.000 0.962 11 D CA 1.171 55.160 54.000 -0.018 0.000 0.865 11 D CB 0.307 41.098 40.800 -0.015 0.000 0.939 11 D HN 0.431 nan 8.370 nan 0.000 0.510 12 G N 1.104 109.892 108.800 -0.020 0.000 2.695 12 G HA2 0.260 4.220 3.960 -0.000 0.000 0.213 12 G HA3 0.260 4.220 3.960 -0.000 0.000 0.213 12 G C -1.593 173.295 174.900 -0.020 0.000 1.406 12 G CA -0.443 44.647 45.100 -0.018 0.000 1.049 12 G HN -0.054 nan 8.290 nan 0.000 0.573 13 P HA 0.154 nan 4.420 nan 0.000 0.255 13 P C 0.112 177.394 177.300 -0.031 0.000 1.248 13 P CA -0.060 63.027 63.100 -0.022 0.000 0.807 13 P CB 0.358 32.048 31.700 -0.017 0.000 1.150 14 V N 2.821 122.711 119.914 -0.041 0.000 2.521 14 V HA 0.108 4.228 4.120 -0.000 0.000 0.286 14 V C 0.486 176.555 176.094 -0.042 0.000 1.034 14 V CA 0.510 62.777 62.300 -0.055 0.000 1.045 14 V CB -0.041 31.735 31.823 -0.078 0.000 0.974 14 V HN 0.339 nan 8.190 nan 0.000 0.480 15 Q N 3.846 123.623 119.800 -0.038 0.000 2.479 15 Q HA 0.804 5.144 4.340 -0.000 0.000 0.276 15 Q C -0.594 175.391 176.000 -0.025 0.000 0.989 15 Q CA -0.786 55.001 55.803 -0.026 0.000 0.864 15 Q CB 2.457 31.183 28.738 -0.021 0.000 1.444 15 Q HN 0.807 nan 8.270 nan 0.000 0.388 16 G N 0.780 109.570 108.800 -0.017 0.000 2.488 16 G HA2 0.608 4.568 3.960 -0.000 0.000 0.301 16 G HA3 0.608 4.568 3.960 -0.000 0.000 0.301 16 G C -1.781 173.108 174.900 -0.018 0.000 1.339 16 G CA -0.823 44.265 45.100 -0.020 0.000 0.803 16 G HN 0.565 nan 8.290 nan 0.000 0.482 17 I N 0.679 121.227 120.570 -0.036 0.000 2.533 17 I HA 0.441 4.611 4.170 -0.000 0.000 0.290 17 I C -1.008 175.039 176.117 -0.116 0.000 1.056 17 I CA -0.810 60.456 61.300 -0.057 0.000 1.057 17 I CB 2.067 40.032 38.000 -0.059 0.000 1.240 17 I HN 0.163 nan 8.210 nan 0.000 0.423 18 I N 5.272 125.760 120.570 -0.136 0.000 2.569 18 I HA 0.451 4.620 4.170 -0.000 0.000 0.296 18 I C -0.449 175.396 176.117 -0.453 0.000 1.028 18 I CA -0.665 60.458 61.300 -0.296 0.000 1.082 18 I CB 1.934 39.829 38.000 -0.175 0.000 1.264 18 I HN 0.552 nan 8.210 nan 0.000 0.429 19 N N 4.622 122.795 118.700 -0.878 0.000 2.335 19 N HA 0.654 5.394 4.740 -0.000 0.000 0.304 19 N C -1.424 173.492 175.510 -0.990 0.000 1.135 19 N CA -0.329 52.156 53.050 -0.941 0.000 0.817 19 N CB 2.672 40.173 38.487 -1.642 0.000 1.294 19 N HN 0.225 nan 8.380 nan 0.000 0.497 20 F N 0.105 119.837 119.950 -0.362 0.000 2.576 20 F HA 0.411 4.938 4.527 -0.000 0.000 0.313 20 F C 0.202 176.057 175.800 0.091 0.000 1.078 20 F CA -0.712 57.245 58.000 -0.071 0.000 0.921 20 F CB 2.230 41.214 39.000 -0.027 0.000 1.232 20 F HN 0.327 nan 8.300 nan 0.000 0.459 21 E N 1.993 122.445 120.200 0.421 0.000 2.311 21 E HA 0.270 4.620 4.350 -0.000 0.000 0.281 21 E C -1.862 174.889 176.600 0.251 0.000 0.905 21 E CA -0.619 55.989 56.400 0.348 0.000 0.778 21 E CB 1.971 31.942 29.700 0.452 0.000 1.240 21 E HN 0.739 nan 8.360 nan 0.000 0.410 22 Q N 4.997 124.903 119.800 0.177 0.000 2.490 22 Q HA 0.266 4.606 4.340 -0.000 0.000 0.255 22 Q C -0.234 175.824 176.000 0.097 0.000 0.997 22 Q CA -0.354 55.528 55.803 0.132 0.000 0.709 22 Q CB 0.936 29.744 28.738 0.117 0.000 1.255 22 Q HN 0.542 nan 8.270 nan 0.000 0.486 23 K N 1.488 121.938 120.400 0.084 0.000 2.283 23 K HA -0.032 4.287 4.320 -0.000 0.000 0.202 23 K C -0.290 176.339 176.600 0.048 0.000 1.048 23 K CA 0.980 57.303 56.287 0.061 0.000 0.948 23 K CB 0.340 32.869 32.500 0.048 0.000 0.742 23 K HN 0.538 nan 8.250 nan 0.000 0.458 24 E N -0.417 119.811 120.200 0.048 0.000 2.292 24 E HA 0.069 4.419 4.350 -0.000 0.000 0.272 24 E C -0.074 176.548 176.600 0.037 0.000 0.881 24 E CA -0.274 56.148 56.400 0.037 0.000 0.754 24 E CB 1.994 31.712 29.700 0.030 0.000 1.201 24 E HN -0.135 nan 8.360 nan 0.000 0.425 25 S N 2.888 118.605 115.700 0.028 0.000 2.393 25 S HA -0.242 4.228 4.470 -0.000 0.000 0.234 25 S C 1.202 175.815 174.600 0.022 0.000 1.064 25 S CA 2.546 60.760 58.200 0.023 0.000 1.088 25 S CB -0.178 63.030 63.200 0.014 0.000 0.939 25 S HN 0.694 nan 8.310 nan 0.000 0.448 26 N N 0.575 119.286 118.700 0.018 0.000 2.238 26 N HA 0.261 5.001 4.740 -0.000 0.000 0.222 26 N C 0.384 175.909 175.510 0.026 0.000 1.133 26 N CA 0.345 53.404 53.050 0.014 0.000 0.854 26 N CB -0.263 38.227 38.487 0.004 0.000 1.041 26 N HN 0.396 nan 8.380 nan 0.000 0.510 27 G N 0.709 109.530 108.800 0.036 0.000 2.537 27 G HA2 0.558 4.518 3.960 -0.000 0.000 0.297 27 G HA3 0.558 4.518 3.960 -0.000 0.000 0.297 27 G C -2.796 172.141 174.900 0.061 0.000 1.310 27 G CA -1.261 43.865 45.100 0.044 0.000 1.027 27 G HN 0.081 nan 8.290 nan 0.000 0.505 28 P HA 0.375 nan 4.420 nan 0.000 0.274 28 P C -0.702 176.665 177.300 0.111 0.000 1.246 28 P CA -0.494 62.657 63.100 0.085 0.000 0.795 28 P CB 1.276 33.019 31.700 0.073 0.000 1.006 29 V N 1.876 121.875 119.914 0.142 0.000 2.459 29 V HA 0.299 4.419 4.120 -0.000 0.000 0.295 29 V C 0.235 176.457 176.094 0.213 0.000 1.029 29 V CA -0.576 61.840 62.300 0.195 0.000 0.874 29 V CB 1.293 33.257 31.823 0.235 0.000 0.985 29 V HN 0.402 nan 8.190 nan 0.000 0.438 30 K N 3.198 123.749 120.400 0.251 0.000 2.183 30 K HA 0.660 4.980 4.320 -0.000 0.000 0.274 30 K C -0.799 176.015 176.600 0.357 0.000 1.009 30 K CA -0.446 56.008 56.287 0.278 0.000 0.888 30 K CB 2.077 34.733 32.500 0.260 0.000 1.078 30 K HN 0.546 nan 8.250 nan 0.000 0.459 31 V N 3.813 123.874 119.914 0.246 0.000 2.531 31 V HA 0.772 4.891 4.120 -0.000 0.000 0.301 31 V C -1.789 174.386 176.094 0.136 0.000 1.034 31 V CA -0.407 61.871 62.300 -0.038 0.000 0.865 31 V CB 0.509 32.173 31.823 -0.264 0.000 0.995 31 V HN 0.938 nan 8.190 nan 0.000 0.424 32 W N 4.461 125.657 121.300 -0.174 0.000 3.042 32 W HA 1.015 5.675 4.660 -0.000 0.000 0.342 32 W C -0.311 176.146 176.519 -0.104 0.000 1.240 32 W CA -0.311 56.971 57.345 -0.106 0.000 1.166 32 W CB 0.854 30.275 29.460 -0.064 0.000 1.469 32 W HN 1.408 nan 8.180 nan 0.000 0.579 33 G N 0.643 109.422 108.800 -0.035 0.000 2.332 33 G HA2 0.517 4.477 3.960 -0.000 0.000 0.265 33 G HA3 0.517 4.477 3.960 -0.000 0.000 0.265 33 G C -1.055 173.826 174.900 -0.032 0.000 1.329 33 G CA -0.171 44.865 45.100 -0.107 0.000 0.949 33 G HN 1.823 nan 8.290 nan 0.000 0.476 34 S N -1.371 114.299 115.700 -0.049 0.000 2.579 34 S HA 0.844 5.313 4.470 -0.000 0.000 0.272 34 S C -1.140 173.428 174.600 -0.054 0.000 1.141 34 S CA -0.757 57.416 58.200 -0.046 0.000 0.843 34 S CB 1.992 65.182 63.200 -0.016 0.000 1.122 34 S HN 1.144 nan 8.310 nan 0.000 0.468 35 I N 1.585 122.118 120.570 -0.062 0.000 2.582 35 I HA 0.533 4.703 4.170 -0.000 0.000 0.292 35 I C -0.455 175.630 176.117 -0.053 0.000 1.066 35 I CA -0.735 60.530 61.300 -0.058 0.000 1.053 35 I CB 2.406 40.359 38.000 -0.078 0.000 1.241 35 I HN 0.920 nan 8.210 nan 0.000 0.421 36 K N 2.817 123.190 120.400 -0.045 0.000 2.352 36 K HA 0.844 5.164 4.320 -0.000 0.000 0.240 36 K C 0.499 177.071 176.600 -0.046 0.000 1.017 36 K CA -0.437 55.827 56.287 -0.039 0.000 0.851 36 K CB 1.991 34.476 32.500 -0.024 0.000 1.261 36 K HN 0.742 nan 8.250 nan 0.000 0.451 37 G N -0.164 108.613 108.800 -0.037 0.000 2.143 37 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.249 37 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.249 37 G C -0.561 174.306 174.900 -0.055 0.000 0.981 37 G CA 0.046 45.124 45.100 -0.037 0.000 0.665 37 G HN 0.273 nan 8.290 nan 0.000 0.528 38 L N 1.801 122.981 121.223 -0.071 0.000 2.379 38 L HA 0.663 5.003 4.340 -0.000 0.000 0.269 38 L C 1.508 178.389 176.870 0.019 0.000 1.084 38 L CA -0.060 54.710 54.840 -0.116 0.000 0.802 38 L CB 1.089 43.033 42.059 -0.192 0.000 1.175 38 L HN 0.423 nan 8.230 nan 0.000 0.448 39 T N -0.574 114.052 114.554 0.120 0.000 2.913 39 T HA 0.220 4.570 4.350 -0.000 0.000 0.297 39 T C 0.203 175.034 174.700 0.217 0.000 1.029 39 T CA -0.780 61.417 62.100 0.162 0.000 1.104 39 T CB 0.469 69.439 68.868 0.170 0.000 0.964 39 T HN 0.598 nan 8.240 nan 0.000 0.532 40 E N 1.131 121.394 120.200 0.105 0.000 2.502 40 E HA 0.388 4.738 4.350 -0.000 0.000 0.261 40 E C 0.722 177.347 176.600 0.042 0.000 0.974 40 E CA 0.717 57.160 56.400 0.071 0.000 0.936 40 E CB -0.558 29.162 29.700 0.035 0.000 0.926 40 E HN 1.157 nan 8.360 nan 0.000 0.459 41 G N 2.231 111.042 108.800 0.018 0.000 2.331 41 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.479 41 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.479 41 G C -1.570 173.249 174.900 -0.134 0.000 1.262 41 G CA -0.635 44.422 45.100 -0.071 0.000 1.029 41 G HN 0.488 nan 8.290 nan 0.000 0.487 42 L N 1.773 122.867 121.223 -0.215 0.000 2.349 42 L HA 0.647 4.986 4.340 -0.000 0.000 0.275 42 L C 0.166 176.793 176.870 -0.405 0.000 1.115 42 L CA -0.278 54.449 54.840 -0.188 0.000 0.820 42 L CB 0.878 42.876 42.059 -0.102 0.000 1.135 42 L HN 0.614 nan 8.230 nan 0.000 0.445 43 H N 1.956 121.050 119.070 0.040 0.000 2.759 43 H HA 0.345 4.901 4.556 -0.000 0.000 0.354 43 H C 0.051 175.462 175.328 0.139 0.000 1.074 43 H CA -0.747 55.352 56.048 0.085 0.000 1.226 43 H CB 1.786 31.591 29.762 0.072 0.000 1.648 43 H HN 0.720 nan 8.280 nan 0.000 0.529 44 G N 1.709 110.688 108.800 0.298 0.000 2.353 44 G HA2 0.148 4.107 3.960 -0.000 0.000 0.239 44 G HA3 0.148 4.107 3.960 -0.000 0.000 0.239 44 G C -0.892 174.303 174.900 0.491 0.000 1.295 44 G CA 0.151 45.422 45.100 0.285 0.000 0.884 44 G HN 0.365 nan 8.290 nan 0.000 0.537 45 F N 3.203 123.271 119.950 0.197 0.000 2.577 45 F HA 0.577 5.103 4.527 -0.001 0.000 0.344 45 F C 0.164 176.060 175.800 0.160 0.000 1.145 45 F CA -1.167 56.946 58.000 0.188 0.000 0.996 45 F CB 1.067 40.137 39.000 0.117 0.000 1.248 45 F HN 0.478 nan 8.300 nan 0.000 0.447 46 R N 3.493 124.040 120.500 0.077 0.000 2.808 46 R HA 0.731 5.070 4.340 -0.000 0.000 0.272 46 R C -1.727 174.575 176.300 0.004 0.000 0.995 46 R CA -1.359 54.714 56.100 -0.044 0.000 0.917 46 R CB 2.477 32.697 30.300 -0.133 0.000 1.217 46 R HN 0.251 nan 8.270 nan 0.000 0.471 47 V N 2.480 122.366 119.914 -0.047 0.000 2.394 47 V HA 0.273 4.393 4.120 -0.000 0.000 0.282 47 V C 0.047 176.167 176.094 0.043 0.000 1.031 47 V CA -0.431 61.886 62.300 0.028 0.000 0.881 47 V CB 1.013 32.843 31.823 0.012 0.000 0.982 47 V HN 0.589 nan 8.190 nan 0.000 0.451 48 H N 2.570 121.640 119.070 0.000 0.000 2.525 48 H HA 0.252 4.808 4.556 -0.000 0.000 0.340 48 H C 0.798 176.040 175.328 -0.145 0.000 1.168 48 H CA -0.477 55.580 56.048 0.016 0.000 1.247 48 H CB 2.286 32.078 29.762 0.051 0.000 1.568 48 H HN 0.746 nan 8.280 nan 0.000 0.536 49 E N 1.566 121.662 120.200 -0.174 0.000 2.097 49 E HA -0.140 4.209 4.350 -0.000 0.000 0.196 49 E C -0.505 175.654 176.600 -0.735 0.000 1.000 49 E CA 1.256 57.311 56.400 -0.576 0.000 0.804 49 E CB 0.233 29.372 29.700 -0.935 0.000 0.740 49 E HN 0.239 nan 8.360 nan 0.000 0.454 50 F N -0.947 119.002 119.950 -0.001 0.000 2.469 50 F HA 0.430 4.957 4.527 -0.000 0.000 0.332 50 F C 0.916 176.688 175.800 -0.046 0.000 1.103 50 F CA -0.910 57.068 58.000 -0.037 0.000 0.979 50 F CB 1.820 40.812 39.000 -0.013 0.000 1.137 50 F HN -0.162 nan 8.300 nan 0.000 0.463 51 G N 1.240 110.115 108.800 0.124 0.000 3.574 51 G HA2 0.082 4.041 3.960 -0.000 0.000 0.262 51 G HA3 0.082 4.041 3.960 -0.000 0.000 0.262 51 G C -0.723 174.207 174.900 0.050 0.000 1.231 51 G CA -0.135 44.987 45.100 0.038 0.000 1.608 51 G HN 0.498 nan 8.290 nan 0.000 0.628 52 D N 0.214 120.667 120.400 0.088 0.000 2.381 52 D HA 0.134 4.774 4.640 -0.000 0.000 0.235 52 D C 0.084 176.398 176.300 0.023 0.000 1.068 52 D CA -0.527 53.498 54.000 0.042 0.000 0.832 52 D CB 0.841 41.661 40.800 0.032 0.000 1.101 52 D HN 0.231 nan 8.370 nan 0.000 0.515 53 N N 2.485 121.185 118.700 -0.000 0.000 2.238 53 N HA -0.058 4.682 4.740 -0.000 0.000 0.235 53 N C 1.076 176.578 175.510 -0.014 0.000 1.209 53 N CA 0.047 53.091 53.050 -0.010 0.000 0.879 53 N CB 0.556 39.033 38.487 -0.015 0.000 1.136 53 N HN 0.421 nan 8.380 nan 0.000 0.517 54 T N -2.125 112.420 114.554 -0.016 0.000 2.803 54 T HA -0.065 4.285 4.350 -0.000 0.000 0.269 54 T C 1.096 175.786 174.700 -0.018 0.000 1.052 54 T CA 1.127 63.215 62.100 -0.020 0.000 1.136 54 T CB -0.101 68.751 68.868 -0.027 0.000 0.864 54 T HN 0.180 nan 8.240 nan 0.000 0.467 55 A N 0.710 123.521 122.820 -0.015 0.000 3.201 55 A HA 0.735 5.055 4.320 -0.000 0.000 0.312 55 A C 1.094 178.669 177.584 -0.015 0.000 1.011 55 A CA -0.074 51.955 52.037 -0.014 0.000 0.987 55 A CB -0.674 18.320 19.000 -0.012 0.000 1.060 55 A HN 1.219 nan 8.150 nan 0.000 0.505 56 G N -0.640 108.149 108.800 -0.019 0.000 2.601 56 G HA2 -0.300 3.659 3.960 -0.000 0.000 0.252 56 G HA3 -0.300 3.659 3.960 -0.000 0.000 0.252 56 G C 0.953 175.832 174.900 -0.036 0.000 1.294 56 G CA -0.050 45.035 45.100 -0.027 0.000 0.912 56 G HN 0.944 nan 8.290 nan 0.000 0.574 57 c N 0.307 118.875 118.600 -0.055 0.000 2.472 57 c HA 0.143 4.713 4.570 -0.000 0.000 0.278 57 c C 3.061 177.104 174.090 -0.079 0.000 1.447 57 c CA 1.574 57.850 56.329 -0.089 0.000 1.773 57 c CB -1.656 40.772 42.510 -0.137 0.000 1.793 57 c HN 0.838 nan 8.230 nan 0.000 0.544 58 T N 1.645 116.176 114.554 -0.039 0.000 2.746 58 T HA -0.146 4.204 4.350 -0.000 0.000 0.267 58 T C 1.890 176.604 174.700 0.023 0.000 1.039 58 T CA 2.055 64.150 62.100 -0.008 0.000 1.142 58 T CB -0.327 68.542 68.868 0.002 0.000 0.866 58 T HN 0.683 nan 8.240 nan 0.000 0.444 59 S N 1.898 117.611 115.700 0.021 0.000 2.500 59 S HA 0.049 4.519 4.470 -0.000 0.000 0.239 59 S C 2.341 177.021 174.600 0.134 0.000 0.989 59 S CA 0.602 58.833 58.200 0.052 0.000 0.951 59 S CB -0.461 62.749 63.200 0.016 0.000 0.759 59 S HN 0.584 nan 8.310 nan 0.000 0.523 60 A N 1.456 124.336 122.820 0.099 0.000 2.172 60 A HA 0.413 4.733 4.320 -0.000 0.000 0.216 60 A C 1.610 179.352 177.584 0.263 0.000 1.154 60 A CA 0.902 53.026 52.037 0.144 0.000 0.701 60 A CB -1.229 17.762 19.000 -0.016 0.000 0.789 60 A HN 0.982 nan 8.150 nan 0.000 0.465 61 G N -0.709 108.254 108.800 0.271 0.000 2.598 61 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.244 61 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.244 61 G C -2.332 172.731 174.900 0.272 0.000 1.302 61 G CA -0.114 45.169 45.100 0.305 0.000 0.903 61 G HN 0.561 nan 8.290 nan 0.000 0.575 62 P HA 0.236 nan 4.420 nan 0.000 0.274 62 P C -0.035 177.260 177.300 -0.009 0.000 1.256 62 P CA -0.219 62.903 63.100 0.036 0.000 0.795 62 P CB 0.266 31.945 31.700 -0.034 0.000 1.038 63 H N -0.551 118.408 119.070 -0.185 0.000 2.948 63 H HA -0.012 4.544 4.556 -0.000 0.000 0.351 63 H C 0.035 175.262 175.328 -0.169 0.000 1.079 63 H CA -0.544 55.342 56.048 -0.271 0.000 1.407 63 H CB 0.038 29.806 29.762 0.010 0.000 1.373 63 H HN 0.310 nan 8.280 nan 0.000 0.605 64 F N 3.397 123.246 119.950 -0.168 0.000 2.462 64 F HA 0.050 4.576 4.527 -0.000 0.000 0.360 64 F C 0.001 175.672 175.800 -0.215 0.000 1.134 64 F CA -0.477 57.399 58.000 -0.206 0.000 1.148 64 F CB -0.393 38.498 39.000 -0.183 0.000 1.147 64 F HN 0.472 nan 8.300 nan 0.000 0.550 65 N N 7.816 126.262 118.700 -0.423 0.000 2.791 65 N HA 0.258 4.997 4.740 -0.000 0.000 0.265 65 N C -2.010 173.233 175.510 -0.445 0.000 1.580 65 N CA -1.527 51.195 53.050 -0.547 0.000 0.809 65 N CB 0.868 38.992 38.487 -0.605 0.000 1.178 65 N HN 0.255 nan 8.380 nan 0.000 0.499 66 P HA -0.128 nan 4.420 nan 0.000 0.218 66 P C -0.212 177.000 177.300 -0.147 0.000 1.146 66 P CA 1.257 64.170 63.100 -0.311 0.000 0.820 66 P CB 0.274 31.763 31.700 -0.352 0.000 0.778 67 L N -1.635 119.486 121.223 -0.170 0.000 2.625 67 L HA 0.193 4.533 4.340 -0.000 0.000 0.255 67 L C -0.223 176.597 176.870 -0.084 0.000 1.493 67 L CA -0.653 54.137 54.840 -0.084 0.000 0.796 67 L CB 0.330 42.366 42.059 -0.038 0.000 1.064 67 L HN -0.213 nan 8.230 nan 0.000 0.516 68 S N 0.476 116.118 115.700 -0.096 0.000 4.268 68 S HA -0.197 4.273 4.470 -0.000 0.000 0.291 68 S C 0.162 174.743 174.600 -0.032 0.000 0.440 68 S CA 0.712 58.865 58.200 -0.079 0.000 1.363 68 S CB -0.650 62.523 63.200 -0.046 0.000 1.853 68 S HN 0.620 nan 8.310 nan 0.000 0.331 69 R N 1.140 121.635 120.500 -0.008 0.000 2.836 69 R HA 0.491 4.831 4.340 -0.000 0.000 0.269 69 R C -0.597 175.823 176.300 0.200 0.000 1.010 69 R CA -1.288 54.856 56.100 0.073 0.000 0.930 69 R CB 1.209 31.549 30.300 0.067 0.000 1.218 69 R HN 0.361 nan 8.270 nan 0.000 0.473 70 K N 0.819 121.305 120.400 0.143 0.000 2.258 70 K HA 0.060 4.380 4.320 -0.000 0.000 0.264 70 K C -0.142 176.492 176.600 0.057 0.000 1.007 70 K CA -0.190 56.185 56.287 0.147 0.000 0.941 70 K CB 0.134 32.668 32.500 0.055 0.000 0.966 70 K HN 0.399 nan 8.250 nan 0.000 0.480 71 H N -0.368 118.581 119.070 -0.201 0.000 2.815 71 H HA 0.403 4.959 4.556 -0.000 0.000 0.350 71 H C 0.311 175.475 175.328 -0.272 0.000 1.080 71 H CA 1.138 56.843 56.048 -0.571 0.000 1.433 71 H CB 0.353 29.883 29.762 -0.386 0.000 1.432 71 H HN 0.614 nan 8.280 nan 0.000 0.592 72 G N 1.629 109.866 108.800 -0.937 0.000 2.634 72 G HA2 0.490 4.450 3.960 -0.000 0.000 0.309 72 G HA3 0.490 4.450 3.960 -0.000 0.000 0.309 72 G C -0.492 174.074 174.900 -0.557 0.000 1.299 72 G CA -0.471 44.244 45.100 -0.642 0.000 0.798 72 G HN 0.894 nan 8.290 nan 0.000 0.490 73 G N -0.916 107.712 108.800 -0.287 0.000 2.488 73 G HA2 0.552 4.512 3.960 -0.000 0.000 0.318 73 G HA3 0.552 4.512 3.960 -0.000 0.000 0.318 73 G C -1.442 173.399 174.900 -0.098 0.000 1.188 73 G CA -1.021 43.980 45.100 -0.166 0.000 0.944 73 G HN 0.307 nan 8.290 nan 0.000 0.495 74 P HA -0.088 nan 4.420 nan 0.000 0.216 74 P C 1.481 178.775 177.300 -0.011 0.000 1.153 74 P CA 1.447 64.541 63.100 -0.010 0.000 0.858 74 P CB 0.215 31.930 31.700 0.026 0.000 0.789 75 K N -1.249 119.141 120.400 -0.016 0.000 2.418 75 K HA 0.026 4.346 4.320 -0.000 0.000 0.195 75 K C 0.218 176.805 176.600 -0.022 0.000 1.035 75 K CA 0.246 56.526 56.287 -0.012 0.000 1.003 75 K CB -0.368 32.126 32.500 -0.009 0.000 0.793 75 K HN 0.269 nan 8.250 nan 0.000 0.494 76 D N 1.034 121.409 120.400 -0.042 0.000 2.360 76 D HA -0.031 4.609 4.640 -0.000 0.000 0.242 76 D C 1.069 177.349 176.300 -0.035 0.000 1.184 76 D CA 0.084 54.055 54.000 -0.048 0.000 0.930 76 D CB 0.758 41.509 40.800 -0.082 0.000 1.161 76 D HN -0.108 nan 8.370 nan 0.000 0.447 77 E N 0.388 120.570 120.200 -0.029 0.000 2.102 77 E HA -0.095 4.255 4.350 -0.000 0.000 0.190 77 E C 0.083 176.671 176.600 -0.021 0.000 0.971 77 E CA 0.407 56.797 56.400 -0.017 0.000 0.821 77 E CB 0.242 29.936 29.700 -0.011 0.000 0.777 77 E HN 0.369 nan 8.360 nan 0.000 0.460 78 E N 1.632 121.814 120.200 -0.031 0.000 1.856 78 E HA 0.067 4.416 4.350 -0.000 0.000 0.263 78 E C -0.302 176.265 176.600 -0.055 0.000 1.137 78 E CA -0.173 56.210 56.400 -0.029 0.000 1.007 78 E CB -0.275 29.408 29.700 -0.029 0.000 1.117 78 E HN 0.135 nan 8.360 nan 0.000 0.438 79 R N 1.553 122.033 120.500 -0.034 0.000 2.906 79 R HA 0.498 4.838 4.340 -0.000 0.000 0.258 79 R C -0.726 175.625 176.300 0.084 0.000 1.156 79 R CA -0.893 55.173 56.100 -0.058 0.000 0.996 79 R CB 0.915 31.162 30.300 -0.088 0.000 1.259 79 R HN 0.312 nan 8.270 nan 0.000 0.462 80 H N -0.448 118.585 119.070 -0.063 0.000 2.458 80 H HA 0.210 4.766 4.556 -0.000 0.000 0.330 80 H C 0.972 176.190 175.328 -0.183 0.000 1.111 80 H CA -1.051 54.934 56.048 -0.106 0.000 1.245 80 H CB 2.403 32.155 29.762 -0.018 0.000 1.456 80 H HN 0.272 nan 8.280 nan 0.000 0.488 81 V N 2.894 122.674 119.914 -0.222 0.000 2.324 81 V HA -0.256 3.863 4.120 -0.000 0.000 0.250 81 V C 2.312 178.319 176.094 -0.145 0.000 1.060 81 V CA 2.388 64.484 62.300 -0.339 0.000 1.042 81 V CB -0.661 30.683 31.823 -0.797 0.000 0.650 81 V HN 1.073 nan 8.190 nan 0.000 0.450 82 G N -0.674 108.072 108.800 -0.090 0.000 2.679 82 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.212 82 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.212 82 G C 0.306 175.158 174.900 -0.080 0.000 1.137 82 G CA 0.043 45.137 45.100 -0.010 0.000 0.787 82 G HN 0.478 nan 8.290 nan 0.000 0.534 83 D N 0.718 121.079 120.400 -0.064 0.000 2.359 83 D HA 0.176 4.816 4.640 -0.000 0.000 0.250 83 D C 1.052 177.347 176.300 -0.009 0.000 1.264 83 D CA 0.029 53.987 54.000 -0.069 0.000 0.911 83 D CB 1.334 42.104 40.800 -0.050 0.000 1.056 83 D HN 0.110 nan 8.370 nan 0.000 0.499 84 L N 1.551 122.790 121.223 0.027 0.000 2.667 84 L HA 0.216 4.556 4.340 -0.000 0.000 0.232 84 L C 1.532 178.513 176.870 0.186 0.000 1.138 84 L CA -0.134 54.776 54.840 0.117 0.000 0.921 84 L CB -0.181 41.958 42.059 0.134 0.000 1.180 84 L HN 0.585 nan 8.230 nan 0.000 0.487 85 G N 0.753 109.632 108.800 0.132 0.000 2.520 85 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.248 85 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.248 85 G C -0.353 174.649 174.900 0.170 0.000 1.161 85 G CA -0.441 44.731 45.100 0.120 0.000 0.946 85 G HN 0.255 nan 8.290 nan 0.000 0.565 86 N N -0.371 118.407 118.700 0.130 0.000 2.380 86 N HA 0.674 5.414 4.740 -0.000 0.000 0.290 86 N C -0.376 175.146 175.510 0.019 0.000 1.236 86 N CA 0.249 53.364 53.050 0.107 0.000 0.780 86 N CB 2.459 40.978 38.487 0.054 0.000 1.438 86 N HN 1.336 nan 8.380 nan 0.000 0.491 87 V N -2.008 117.883 119.914 -0.038 0.000 2.864 87 V HA 0.740 4.860 4.120 -0.000 0.000 0.314 87 V C -0.195 175.880 176.094 -0.031 0.000 1.073 87 V CA -0.532 61.672 62.300 -0.160 0.000 0.956 87 V CB 1.639 33.216 31.823 -0.409 0.000 1.023 87 V HN 0.581 nan 8.190 nan 0.000 0.435 88 T N 2.809 117.341 114.554 -0.036 0.000 2.792 88 T HA 0.778 5.127 4.350 -0.000 0.000 0.280 88 T C 0.001 174.715 174.700 0.023 0.000 0.990 88 T CA 0.040 62.143 62.100 0.006 0.000 0.960 88 T CB 1.351 70.212 68.868 -0.011 0.000 0.939 88 T HN 1.337 nan 8.240 nan 0.000 0.439 89 A N 3.379 126.245 122.820 0.078 0.000 2.290 89 A HA 0.625 4.944 4.320 -0.000 0.000 0.310 89 A C 0.354 177.962 177.584 0.040 0.000 1.202 89 A CA -0.904 51.173 52.037 0.067 0.000 0.837 89 A CB 0.189 19.268 19.000 0.132 0.000 1.139 89 A HN 0.893 nan 8.150 nan 0.000 0.509 90 D N 1.568 121.980 120.400 0.020 0.000 2.398 90 D HA 0.067 4.707 4.640 -0.000 0.000 0.264 90 D C 1.174 177.485 176.300 0.018 0.000 1.263 90 D CA 0.048 54.056 54.000 0.013 0.000 1.037 90 D CB 0.361 41.164 40.800 0.006 0.000 1.101 90 D HN 0.541 nan 8.370 nan 0.000 0.551 91 K N -1.200 119.207 120.400 0.012 0.000 2.280 91 K HA -0.137 4.182 4.320 -0.000 0.000 0.202 91 K C 0.247 176.854 176.600 0.013 0.000 1.047 91 K CA 1.201 57.495 56.287 0.013 0.000 0.942 91 K CB -0.208 32.297 32.500 0.008 0.000 0.739 91 K HN 0.242 nan 8.250 nan 0.000 0.457 92 D N 0.549 120.955 120.400 0.010 0.000 2.328 92 D HA 0.060 4.700 4.640 -0.000 0.000 0.226 92 D C 0.847 177.151 176.300 0.007 0.000 1.066 92 D CA 0.852 54.856 54.000 0.007 0.000 0.861 92 D CB 0.685 41.487 40.800 0.004 0.000 0.912 92 D HN 0.548 nan 8.370 nan 0.000 0.521 93 G N 0.538 109.346 108.800 0.014 0.000 2.148 93 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.254 93 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.254 93 G C 0.343 175.242 174.900 -0.002 0.000 0.981 93 G CA 0.228 45.335 45.100 0.013 0.000 0.670 93 G HN 0.292 nan 8.290 nan 0.000 0.528 94 V N 0.586 120.499 119.914 -0.001 0.000 2.427 94 V HA 0.797 4.916 4.120 -0.000 0.000 0.286 94 V C 0.537 176.623 176.094 -0.013 0.000 1.034 94 V CA -0.147 62.146 62.300 -0.012 0.000 0.893 94 V CB 1.698 33.515 31.823 -0.009 0.000 0.982 94 V HN 1.165 nan 8.190 nan 0.000 0.452 95 A N 3.219 126.020 122.820 -0.032 0.000 2.304 95 A HA 0.662 4.981 4.320 -0.000 0.000 0.314 95 A C -0.753 176.796 177.584 -0.058 0.000 1.187 95 A CA -0.519 51.491 52.037 -0.045 0.000 0.810 95 A CB 0.714 19.671 19.000 -0.071 0.000 1.183 95 A HN 0.805 nan 8.150 nan 0.000 0.487 96 D N 1.536 121.911 120.400 -0.042 0.000 2.280 96 D HA 0.483 5.123 4.640 -0.000 0.000 0.243 96 D C -0.482 175.789 176.300 -0.047 0.000 1.129 96 D CA 0.389 54.373 54.000 -0.028 0.000 0.848 96 D CB 1.392 42.188 40.800 -0.006 0.000 1.107 96 D HN 0.226 nan 8.370 nan 0.000 0.471 97 V N 2.274 122.159 119.914 -0.049 0.000 2.483 97 V HA 0.680 4.799 4.120 -0.000 0.000 0.295 97 V C -0.133 175.986 176.094 0.042 0.000 1.035 97 V CA -0.558 61.698 62.300 -0.073 0.000 0.896 97 V CB 1.716 33.424 31.823 -0.192 0.000 0.986 97 V HN 0.535 nan 8.190 nan 0.000 0.447 98 S N 4.998 120.725 115.700 0.044 0.000 2.599 98 S HA 0.720 5.190 4.470 -0.000 0.000 0.269 98 S C -1.248 173.398 174.600 0.076 0.000 1.135 98 S CA -0.343 57.918 58.200 0.103 0.000 1.027 98 S CB 0.363 63.602 63.200 0.065 0.000 1.129 98 S HN 0.568 nan 8.310 nan 0.000 0.458 99 I N 2.658 123.296 120.570 0.113 0.000 3.095 99 I HA 0.564 4.733 4.170 -0.000 0.000 0.310 99 I C -0.717 175.473 176.117 0.122 0.000 1.196 99 I CA -0.755 60.609 61.300 0.107 0.000 0.985 99 I CB 2.525 40.610 38.000 0.142 0.000 1.250 99 I HN 0.583 nan 8.210 nan 0.000 0.446 100 E N 2.953 123.216 120.200 0.105 0.000 2.260 100 E HA 0.291 4.641 4.350 -0.000 0.000 0.266 100 E C -1.992 174.669 176.600 0.102 0.000 0.887 100 E CA -0.515 55.948 56.400 0.105 0.000 0.777 100 E CB 1.801 31.546 29.700 0.074 0.000 1.205 100 E HN 0.532 nan 8.360 nan 0.000 0.414 101 D N 2.375 122.847 120.400 0.120 0.000 2.780 101 D HA 0.183 4.823 4.640 -0.000 0.000 0.242 101 D C -0.401 175.964 176.300 0.109 0.000 1.135 101 D CA -0.451 53.615 54.000 0.110 0.000 0.859 101 D CB 1.916 42.791 40.800 0.126 0.000 1.530 101 D HN 0.426 nan 8.370 nan 0.000 0.493 102 S N 1.333 117.087 115.700 0.090 0.000 2.602 102 S HA 0.156 4.625 4.470 -0.000 0.000 0.240 102 S C 1.177 175.839 174.600 0.104 0.000 0.992 102 S CA -0.301 57.952 58.200 0.089 0.000 0.971 102 S CB 0.584 63.824 63.200 0.067 0.000 0.855 102 S HN 0.272 nan 8.310 nan 0.000 0.481 103 V N 2.064 122.045 119.914 0.112 0.000 2.581 103 V HA 0.269 4.389 4.120 -0.000 0.000 0.240 103 V C 1.250 177.468 176.094 0.206 0.000 1.054 103 V CA 0.423 62.810 62.300 0.145 0.000 1.076 103 V CB -0.309 31.549 31.823 0.059 0.000 0.748 103 V HN 0.703 nan 8.190 nan 0.000 0.474 104 I N -1.048 119.603 120.570 0.135 0.000 2.882 104 I HA 0.489 4.659 4.170 -0.000 0.000 0.286 104 I C 0.113 176.338 176.117 0.179 0.000 1.139 104 I CA 0.531 61.923 61.300 0.152 0.000 1.379 104 I CB 0.837 38.920 38.000 0.138 0.000 1.410 104 I HN 0.129 nan 8.210 nan 0.000 0.594 105 S N 2.690 118.494 115.700 0.173 0.000 2.579 105 S HA 0.531 5.001 4.470 -0.000 0.000 0.272 105 S C -0.037 174.600 174.600 0.062 0.000 1.141 105 S CA -0.874 57.401 58.200 0.124 0.000 0.843 105 S CB 1.657 64.932 63.200 0.124 0.000 1.122 105 S HN 0.703 nan 8.310 nan 0.000 0.468 106 L N 2.426 123.672 121.223 0.038 0.000 2.628 106 L HA 0.340 4.680 4.340 -0.000 0.000 0.229 106 L C 0.326 177.195 176.870 -0.001 0.000 1.137 106 L CA 0.017 54.852 54.840 -0.010 0.000 0.909 106 L CB -0.177 41.885 42.059 0.004 0.000 1.137 106 L HN 0.694 nan 8.230 nan 0.000 0.470 107 S N -2.066 113.648 115.700 0.023 0.000 2.611 107 S HA 0.785 5.255 4.470 -0.000 0.000 0.268 107 S C -0.110 174.510 174.600 0.034 0.000 1.156 107 S CA -0.204 58.008 58.200 0.020 0.000 0.817 107 S CB 1.971 65.180 63.200 0.015 0.000 1.122 107 S HN 0.309 nan 8.310 nan 0.000 0.466 108 G N 1.339 110.154 108.800 0.025 0.000 2.642 108 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.231 108 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.231 108 G C -0.062 174.871 174.900 0.056 0.000 1.338 108 G CA 0.456 45.568 45.100 0.020 0.000 0.883 108 G HN 0.822 nan 8.290 nan 0.000 0.570 109 D N -0.232 120.187 120.400 0.032 0.000 2.218 109 D HA -0.041 4.599 4.640 -0.000 0.000 0.204 109 D C 1.625 178.116 176.300 0.317 0.000 0.976 109 D CA 1.645 55.709 54.000 0.107 0.000 0.853 109 D CB -0.176 40.634 40.800 0.016 0.000 0.939 109 D HN 0.664 nan 8.370 nan 0.000 0.481 110 H N -0.940 118.198 119.070 0.112 0.000 2.520 110 H HA 0.185 4.740 4.556 -0.001 0.000 0.284 110 H C 0.368 175.845 175.328 0.248 0.000 1.037 110 H CA -0.819 55.340 56.048 0.185 0.000 1.168 110 H CB 0.429 30.236 29.762 0.076 0.000 1.497 110 H HN 0.010 nan 8.280 nan 0.000 0.547 111 C N 2.644 122.096 119.300 0.252 0.000 2.592 111 C HA -0.018 4.442 4.460 -0.000 0.000 0.408 111 C C 1.991 176.960 174.990 -0.034 0.000 1.436 111 C CA -0.082 58.985 59.018 0.082 0.000 1.595 111 C CB -1.507 26.246 27.740 0.022 0.000 2.487 111 C HN 0.673 nan 8.230 nan 0.000 0.610 112 I N 4.476 124.979 120.570 -0.112 0.000 3.928 112 I HA 0.375 4.545 4.170 -0.000 0.000 0.335 112 I C 0.425 176.353 176.117 -0.314 0.000 1.325 112 I CA -0.137 60.997 61.300 -0.276 0.000 1.107 112 I CB -0.362 37.503 38.000 -0.225 0.000 1.014 112 I HN 0.460 nan 8.210 nan 0.000 0.400 113 I N 3.137 123.562 120.570 -0.242 0.000 2.496 113 I HA 0.292 4.462 4.170 -0.000 0.000 0.285 113 I C 1.425 177.435 176.117 -0.179 0.000 1.080 113 I CA 1.007 62.180 61.300 -0.213 0.000 1.404 113 I CB 0.975 38.884 38.000 -0.150 0.000 1.403 113 I HN 0.514 nan 8.210 nan 0.000 0.539 114 G N 5.000 113.707 108.800 -0.155 0.000 2.175 114 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.244 114 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.244 114 G C 0.371 175.195 174.900 -0.127 0.000 0.982 114 G CA -0.359 44.672 45.100 -0.115 0.000 0.641 114 G HN 0.577 nan 8.290 nan 0.000 0.527 115 R N -0.337 120.048 120.500 -0.192 0.000 2.810 115 R HA 0.701 5.041 4.340 -0.000 0.000 0.245 115 R C -0.450 175.772 176.300 -0.130 0.000 1.168 115 R CA -0.331 55.648 56.100 -0.202 0.000 1.096 115 R CB 0.799 30.874 30.300 -0.375 0.000 1.259 115 R HN 0.108 nan 8.270 nan 0.000 0.518 116 T N 1.560 116.066 114.554 -0.079 0.000 2.824 116 T HA 0.331 4.681 4.350 -0.000 0.000 0.280 116 T C -0.986 173.711 174.700 -0.005 0.000 0.995 116 T CA -0.570 61.510 62.100 -0.034 0.000 1.009 116 T CB 1.082 69.942 68.868 -0.013 0.000 0.955 116 T HN 0.143 nan 8.240 nan 0.000 0.452 117 L N 5.092 126.305 121.223 -0.016 0.000 2.295 117 L HA 0.741 5.080 4.340 -0.000 0.000 0.285 117 L C -1.034 175.821 176.870 -0.026 0.000 1.035 117 L CA -0.266 54.561 54.840 -0.021 0.000 0.806 117 L CB 0.966 43.029 42.059 0.008 0.000 1.214 117 L HN 0.429 nan 8.230 nan 0.000 0.426 118 V N 5.173 125.080 119.914 -0.012 0.000 2.735 118 V HA 0.558 4.678 4.120 -0.000 0.000 0.310 118 V C -0.776 175.342 176.094 0.040 0.000 1.061 118 V CA -0.847 61.404 62.300 -0.083 0.000 0.913 118 V CB 2.032 33.651 31.823 -0.340 0.000 1.005 118 V HN 0.556 nan 8.190 nan 0.000 0.428 119 V N 4.067 123.989 119.914 0.014 0.000 2.409 119 V HA 0.550 4.669 4.120 -0.000 0.000 0.291 119 V C -0.327 175.773 176.094 0.010 0.000 1.020 119 V CA -0.213 62.191 62.300 0.174 0.000 0.848 119 V CB 1.154 33.074 31.823 0.162 0.000 0.990 119 V HN 0.927 nan 8.190 nan 0.000 0.430 120 H N 3.833 123.014 119.070 0.185 0.000 2.488 120 H HA 0.247 4.803 4.556 -0.000 0.000 0.347 120 H C 0.751 176.211 175.328 0.221 0.000 1.174 120 H CA 0.271 56.420 56.048 0.168 0.000 1.307 120 H CB 1.897 31.770 29.762 0.184 0.000 1.517 120 H HN 0.851 nan 8.280 nan 0.000 0.554 121 E N 1.728 122.108 120.200 0.300 0.000 2.085 121 E HA -0.118 4.232 4.350 -0.000 0.000 0.194 121 E C -0.308 176.497 176.600 0.343 0.000 0.994 121 E CA 1.183 57.752 56.400 0.281 0.000 0.801 121 E CB 0.328 30.130 29.700 0.170 0.000 0.743 121 E HN 0.433 nan 8.360 nan 0.000 0.453 122 K N -0.178 120.363 120.400 0.234 0.000 2.238 122 K HA 0.535 4.855 4.320 -0.000 0.000 0.239 122 K C -0.636 176.005 176.600 0.068 0.000 0.987 122 K CA -0.529 55.816 56.287 0.098 0.000 0.857 122 K CB 1.728 34.268 32.500 0.066 0.000 1.154 122 K HN 0.109 nan 8.250 nan 0.000 0.439 123 A N 1.013 123.819 122.820 -0.024 0.000 2.448 123 A HA 0.003 4.323 4.320 -0.000 0.000 0.239 123 A C -0.262 177.339 177.584 0.028 0.000 1.080 123 A CA 0.045 52.075 52.037 -0.012 0.000 0.779 123 A CB 0.115 19.089 19.000 -0.044 0.000 1.026 123 A HN 0.708 nan 8.150 nan 0.000 0.499 124 D N 0.352 120.780 120.400 0.046 0.000 2.295 124 D HA 0.137 4.777 4.640 -0.000 0.000 0.248 124 D C 0.396 176.735 176.300 0.064 0.000 1.154 124 D CA -0.260 53.779 54.000 0.066 0.000 0.857 124 D CB 0.852 41.706 40.800 0.090 0.000 1.117 124 D HN 0.419 nan 8.370 nan 0.000 0.468 125 D N 3.595 124.043 120.400 0.081 0.000 2.190 125 D HA -0.155 4.485 4.640 -0.000 0.000 0.200 125 D C 1.192 177.501 176.300 0.015 0.000 0.992 125 D CA 0.771 54.801 54.000 0.052 0.000 0.854 125 D CB 0.055 40.898 40.800 0.072 0.000 0.936 125 D HN 0.573 nan 8.370 nan 0.000 0.462 126 L N -2.657 118.573 121.223 0.012 0.000 4.351 126 L HA -0.252 4.088 4.340 -0.000 0.000 0.410 126 L C 1.156 177.882 176.870 -0.240 0.000 1.150 126 L CA 0.110 54.855 54.840 -0.159 0.000 0.961 126 L CB -2.158 39.843 42.059 -0.096 0.000 2.130 126 L HN 0.290 nan 8.230 nan 0.000 0.787 127 G N -0.730 107.998 108.800 -0.119 0.000 2.148 127 G HA2 -0.298 3.661 3.960 -0.000 0.000 0.254 127 G HA3 -0.298 3.661 3.960 -0.000 0.000 0.254 127 G C 0.592 175.472 174.900 -0.033 0.000 0.981 127 G CA 0.615 45.679 45.100 -0.060 0.000 0.670 127 G HN 0.291 nan 8.290 nan 0.000 0.528 128 K N 0.390 120.775 120.400 -0.026 0.000 2.440 128 K HA 0.317 4.637 4.320 -0.000 0.000 0.206 128 K C 2.021 178.618 176.600 -0.004 0.000 1.025 128 K CA 0.494 56.770 56.287 -0.019 0.000 1.135 128 K CB 0.476 32.959 32.500 -0.027 0.000 0.856 128 K HN 0.355 nan 8.250 nan 0.000 0.502 129 G N 0.561 109.366 108.800 0.009 0.000 2.572 129 G HA2 0.004 3.964 3.960 -0.000 0.000 0.216 129 G HA3 0.004 3.964 3.960 -0.000 0.000 0.216 129 G C 0.939 175.845 174.900 0.008 0.000 1.133 129 G CA 0.534 45.641 45.100 0.012 0.000 0.791 129 G HN 0.380 nan 8.290 nan 0.000 0.538 130 G N -0.180 108.624 108.800 0.008 0.000 2.149 130 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.235 130 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.235 130 G C -0.023 174.881 174.900 0.008 0.000 1.018 130 G CA 0.503 45.607 45.100 0.006 0.000 0.728 130 G HN 1.163 nan 8.290 nan 0.000 0.508 131 N N -2.387 116.320 118.700 0.012 0.000 3.243 131 N HA 0.545 5.285 4.740 -0.000 0.000 0.280 131 N C 0.688 176.206 175.510 0.014 0.000 1.545 131 N CA -0.399 52.658 53.050 0.011 0.000 0.854 131 N CB 0.374 38.868 38.487 0.010 0.000 1.612 131 N HN -0.161 nan 8.380 nan 0.000 0.577 132 E N 0.265 120.472 120.200 0.012 0.000 2.012 132 E HA -0.167 4.182 4.350 -0.000 0.000 0.197 132 E C 1.030 177.638 176.600 0.013 0.000 1.007 132 E CA 1.379 57.786 56.400 0.012 0.000 0.816 132 E CB -0.361 29.345 29.700 0.008 0.000 0.762 132 E HN 0.613 nan 8.360 nan 0.000 0.451 133 E N 0.764 120.969 120.200 0.008 0.000 2.136 133 E HA -0.207 4.143 4.350 -0.000 0.000 0.202 133 E C 2.084 178.690 176.600 0.010 0.000 1.019 133 E CA 1.122 57.522 56.400 0.000 0.000 0.819 133 E CB -0.499 29.202 29.700 0.000 0.000 0.739 133 E HN 0.131 nan 8.360 nan 0.000 0.458 134 S N 0.188 115.907 115.700 0.030 0.000 2.365 134 S HA -0.194 4.276 4.470 -0.000 0.000 0.221 134 S C 2.103 176.783 174.600 0.132 0.000 1.037 134 S CA 2.868 61.109 58.200 0.068 0.000 1.060 134 S CB -0.541 62.688 63.200 0.048 0.000 0.974 134 S HN 0.499 nan 8.310 nan 0.000 0.427 135 T N -1.390 113.215 114.554 0.084 0.000 3.098 135 T HA 0.095 4.445 4.350 -0.000 0.000 0.266 135 T C 1.545 176.313 174.700 0.114 0.000 1.145 135 T CA 1.186 63.342 62.100 0.092 0.000 1.092 135 T CB -0.110 68.785 68.868 0.044 0.000 0.908 135 T HN 0.434 nan 8.240 nan 0.000 0.526 136 K N 1.133 121.567 120.400 0.056 0.000 2.159 136 K HA 0.086 4.406 4.320 -0.000 0.000 0.210 136 K C 2.115 178.609 176.600 -0.176 0.000 1.026 136 K CA 1.125 57.408 56.287 -0.007 0.000 0.959 136 K CB 0.289 32.774 32.500 -0.025 0.000 0.890 136 K HN 0.379 nan 8.250 nan 0.000 0.459 137 T N -3.056 111.362 114.554 -0.227 0.000 3.132 137 T HA 0.250 4.600 4.350 -0.000 0.000 0.274 137 T C 0.963 175.452 174.700 -0.352 0.000 1.011 137 T CA 0.320 62.197 62.100 -0.371 0.000 0.899 137 T CB 0.860 69.593 68.868 -0.226 0.000 1.089 137 T HN 0.417 nan 8.240 nan 0.000 0.543 138 G N 2.549 111.239 108.800 -0.183 0.000 2.180 138 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.263 138 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.263 138 G C 0.482 175.400 174.900 0.030 0.000 0.989 138 G CA 0.230 45.397 45.100 0.111 0.000 0.692 138 G HN 0.688 nan 8.290 nan 0.000 0.526 139 N N -1.984 116.706 118.700 -0.016 0.000 2.721 139 N HA -0.287 4.453 4.740 -0.000 0.000 0.249 139 N C 1.553 177.068 175.510 0.008 0.000 1.072 139 N CA 1.429 54.479 53.050 0.001 0.000 0.710 139 N CB -1.240 37.257 38.487 0.017 0.000 0.993 139 N HN 1.462 nan 8.380 nan 0.000 0.547 140 A N -0.087 122.714 122.820 -0.031 0.000 2.125 140 A HA 0.309 4.628 4.320 -0.000 0.000 0.219 140 A C 1.560 179.211 177.584 0.112 0.000 1.156 140 A CA 1.995 54.026 52.037 -0.010 0.000 0.671 140 A CB -0.304 18.525 19.000 -0.285 0.000 0.794 140 A HN 1.271 nan 8.150 nan 0.000 0.459 141 G N -0.912 107.952 108.800 0.106 0.000 2.632 141 G HA2 -0.016 3.943 3.960 -0.000 0.000 0.224 141 G HA3 -0.016 3.943 3.960 -0.000 0.000 0.224 141 G C 0.262 175.282 174.900 0.200 0.000 1.341 141 G CA 0.275 45.455 45.100 0.133 0.000 0.880 141 G HN 1.782 nan 8.290 nan 0.000 0.566 142 S N -0.413 115.373 115.700 0.144 0.000 2.576 142 S HA 0.475 4.945 4.470 -0.000 0.000 0.272 142 S C 0.584 175.243 174.600 0.097 0.000 1.352 142 S CA 0.442 58.710 58.200 0.113 0.000 1.021 142 S CB 0.779 64.016 63.200 0.062 0.000 0.887 142 S HN 0.804 nan 8.310 nan 0.000 0.542 143 R N 2.022 122.519 120.500 -0.005 0.000 2.248 143 R HA 0.263 4.602 4.340 -0.000 0.000 0.337 143 R C 0.749 176.983 176.300 -0.110 0.000 1.085 143 R CA -0.253 55.744 56.100 -0.172 0.000 0.934 143 R CB 0.108 30.272 30.300 -0.226 0.000 1.034 143 R HN 0.660 nan 8.270 nan 0.000 0.465 144 L N 1.520 122.685 121.223 -0.097 0.000 2.109 144 L HA 0.084 4.424 4.340 -0.000 0.000 0.207 144 L C 0.931 177.756 176.870 -0.075 0.000 1.086 144 L CA 0.825 55.625 54.840 -0.067 0.000 0.760 144 L CB -0.116 41.901 42.059 -0.070 0.000 0.910 144 L HN 0.642 nan 8.230 nan 0.000 0.437 145 A N -1.381 121.385 122.820 -0.090 0.000 2.601 145 A HA 0.615 4.935 4.320 -0.000 0.000 0.291 145 A C -1.189 176.350 177.584 -0.075 0.000 1.075 145 A CA -0.375 51.621 52.037 -0.068 0.000 0.671 145 A CB 1.235 20.208 19.000 -0.046 0.000 1.277 145 A HN 0.265 nan 8.150 nan 0.000 0.417 146 c N -1.397 117.169 118.600 -0.057 0.000 3.259 146 c HA 1.042 5.611 4.570 -0.000 0.000 0.344 146 c C 0.038 174.109 174.090 -0.030 0.000 1.401 146 c CA -0.073 56.223 56.329 -0.055 0.000 1.219 146 c CB 1.135 43.582 42.510 -0.104 0.000 1.521 146 c HN 2.640 nan 8.230 nan 0.000 0.455 147 G N -0.332 108.455 108.800 -0.022 0.000 2.601 147 G HA2 0.625 4.585 3.960 -0.000 0.000 0.291 147 G HA3 0.625 4.585 3.960 -0.000 0.000 0.291 147 G C -1.724 173.165 174.900 -0.017 0.000 1.456 147 G CA -0.391 44.701 45.100 -0.013 0.000 0.804 147 G HN 1.337 nan 8.290 nan 0.000 0.499 148 V N 0.952 120.853 119.914 -0.021 0.000 2.607 148 V HA 0.350 4.470 4.120 -0.000 0.000 0.289 148 V C 0.480 176.547 176.094 -0.045 0.000 1.053 148 V CA -0.398 61.880 62.300 -0.036 0.000 0.996 148 V CB 1.471 33.274 31.823 -0.033 0.000 0.995 148 V HN 0.543 nan 8.190 nan 0.000 0.476 149 I N 4.097 124.614 120.570 -0.089 0.000 2.322 149 I HA 0.403 4.572 4.170 -0.000 0.000 0.292 149 I C 0.950 176.992 176.117 -0.125 0.000 1.060 149 I CA 0.416 61.637 61.300 -0.133 0.000 1.309 149 I CB 0.632 38.457 38.000 -0.293 0.000 1.415 149 I HN 0.744 nan 8.210 nan 0.000 0.492 150 G N 6.549 115.303 108.800 -0.076 0.000 2.471 150 G HA2 0.653 4.613 3.960 -0.000 0.000 0.332 150 G HA3 0.653 4.613 3.960 -0.000 0.000 0.332 150 G C -0.334 174.535 174.900 -0.053 0.000 1.176 150 G CA -0.816 44.248 45.100 -0.060 0.000 0.949 150 G HN 0.473 nan 8.290 nan 0.000 0.488 151 I N 1.315 121.861 120.570 -0.040 0.000 2.533 151 I HA 0.318 4.487 4.170 -0.000 0.000 0.284 151 I C 0.949 177.064 176.117 -0.002 0.000 1.109 151 I CA -0.007 61.279 61.300 -0.023 0.000 1.412 151 I CB 0.966 38.955 38.000 -0.019 0.000 1.396 151 I HN 0.479 nan 8.210 nan 0.000 0.543 152 A N 6.461 129.290 122.820 0.015 0.000 2.288 152 A HA 0.480 4.799 4.320 -0.000 0.000 0.328 152 A C -0.252 177.352 177.584 0.034 0.000 1.123 152 A CA -0.523 51.531 52.037 0.027 0.000 0.861 152 A CB 1.227 20.251 19.000 0.040 0.000 1.272 152 A HN 0.730 nan 8.150 nan 0.000 0.490 153 Q N 0.000 119.822 119.800 0.037 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.826 55.803 0.039 0.000 1.022 153 Q CB 0.000 28.758 28.738 0.033 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481