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 3eot_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL SCAASGFTFS RYTMSWVRQA PGKGLEWVAT DATA SEQUENCE ISGGGHTYYL DSVKGRFTIS RDNSKNTLYL QMNSLRAEDT AVYYCTRGFG DATA SEQUENCE DGGYFDVWGQ GTLVTVSSAK TTPPSVYPLA PXXXXXXXSM VTLGCLVKGY DATA SEQUENCE FPEPVTVTWN SGSLSSGVHT FPAVLQSDLY TLSSSVTVPS STWPSETVTC DATA SEQUENCE NVAHPASSTK VDKKIVPRD 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.653 176.600 0.088 0.000 1.382 1 E CA 0.000 56.436 56.400 0.060 0.000 0.976 1 E CB 0.000 29.725 29.700 0.042 0.000 0.812 2 V N 1.558 121.531 119.914 0.098 0.000 2.572 2 V HA 0.281 4.402 4.120 0.002 0.000 0.291 2 V C -0.928 175.232 176.094 0.110 0.000 1.039 2 V CA 0.832 63.223 62.300 0.151 0.000 1.055 2 V CB 0.709 32.552 31.823 0.033 0.000 0.969 2 V HN 0.660 nan 8.190 nan 0.000 0.482 3 Q N 5.889 125.786 119.800 0.161 0.000 2.340 3 Q HA 0.560 4.901 4.340 0.002 0.000 0.276 3 Q C -1.685 174.387 176.000 0.121 0.000 1.048 3 Q CA -0.690 55.175 55.803 0.103 0.000 0.832 3 Q CB 2.738 31.515 28.738 0.063 0.000 1.373 3 Q HN 0.726 nan 8.270 nan 0.000 0.409 4 L N 1.804 123.075 121.223 0.080 0.000 2.362 4 L HA 0.716 5.058 4.340 0.002 0.000 0.275 4 L C -0.875 176.017 176.870 0.037 0.000 0.998 4 L CA -1.031 53.840 54.840 0.050 0.000 0.820 4 L CB 2.010 44.083 42.059 0.023 0.000 1.270 4 L HN 0.284 nan 8.230 nan 0.000 0.415 5 V N 2.164 122.085 119.914 0.012 0.000 2.482 5 V HA 0.323 4.444 4.120 0.002 0.000 0.295 5 V C -0.454 175.658 176.094 0.031 0.000 1.026 5 V CA -0.726 61.588 62.300 0.024 0.000 0.856 5 V CB 1.820 33.648 31.823 0.008 0.000 1.001 5 V HN 0.686 nan 8.190 nan 0.000 0.424 6 E N 2.545 122.788 120.200 0.071 0.000 2.283 6 E HA 0.757 5.108 4.350 0.002 0.000 0.271 6 E C -0.056 176.590 176.600 0.076 0.000 1.031 6 E CA -0.231 56.242 56.400 0.123 0.000 0.868 6 E CB 1.672 31.494 29.700 0.204 0.000 1.094 6 E HN 0.860 nan 8.360 nan 0.000 0.401 7 S N -0.179 115.567 115.700 0.076 0.000 2.596 7 S HA 0.739 5.210 4.470 0.002 0.000 0.270 7 S C 0.465 175.067 174.600 0.004 0.000 1.155 7 S CA -0.389 57.827 58.200 0.026 0.000 0.827 7 S CB 1.669 64.876 63.200 0.013 0.000 1.130 7 S HN 0.951 nan 8.310 nan 0.000 0.467 8 G N -0.380 108.400 108.800 -0.034 0.000 2.184 8 G HA2 0.100 4.061 3.960 0.002 0.000 0.206 8 G HA3 0.100 4.061 3.960 0.002 0.000 0.206 8 G C 0.555 175.387 174.900 -0.113 0.000 0.995 8 G CA -0.013 45.046 45.100 -0.068 0.000 0.651 8 G HN 1.473 nan 8.290 nan 0.000 0.511 9 G N -0.532 108.207 108.800 -0.102 0.000 2.537 9 G HA2 0.848 4.809 3.960 0.002 0.000 0.273 9 G HA3 0.848 4.809 3.960 0.002 0.000 0.273 9 G C 0.561 175.400 174.900 -0.101 0.000 1.189 9 G CA 0.748 45.776 45.100 -0.121 0.000 0.881 9 G HN 1.708 nan 8.290 nan 0.000 0.535 10 G N -1.172 107.569 108.800 -0.098 0.000 2.350 10 G HA2 0.437 4.398 3.960 0.002 0.000 0.276 10 G HA3 0.437 4.398 3.960 0.002 0.000 0.276 10 G C -1.459 173.402 174.900 -0.066 0.000 1.313 10 G CA -0.408 44.641 45.100 -0.086 0.000 0.903 10 G HN 1.233 nan 8.290 nan 0.000 0.490 11 L N 0.335 121.532 121.223 -0.043 0.000 2.380 11 L HA 0.816 5.157 4.340 0.002 0.000 0.273 11 L C 0.077 176.953 176.870 0.009 0.000 1.138 11 L CA -0.387 54.458 54.840 0.007 0.000 0.832 11 L CB 1.343 43.442 42.059 0.067 0.000 1.124 11 L HN 1.217 nan 8.230 nan 0.000 0.454 12 V N 5.203 125.132 119.914 0.026 0.000 2.932 12 V HA 0.417 4.538 4.120 0.002 0.000 0.307 12 V C -0.738 175.379 176.094 0.038 0.000 1.147 12 V CA -0.598 61.709 62.300 0.011 0.000 0.951 12 V CB 2.294 34.099 31.823 -0.029 0.000 1.031 12 V HN 0.920 nan 8.190 nan 0.000 0.426 13 Q N 5.440 125.258 119.800 0.030 0.000 2.340 13 Q HA 0.372 4.713 4.340 0.002 0.000 0.249 13 Q C -2.428 173.589 176.000 0.029 0.000 0.957 13 Q CA -1.645 54.179 55.803 0.036 0.000 0.882 13 Q CB 0.983 29.735 28.738 0.025 0.000 1.235 13 Q HN 0.531 nan 8.270 nan 0.000 0.439 14 P HA -0.085 nan 4.420 nan 0.000 0.262 14 P C 0.487 177.800 177.300 0.022 0.000 1.182 14 P CA 1.147 64.266 63.100 0.032 0.000 0.761 14 P CB 0.335 32.054 31.700 0.032 0.000 0.795 15 G N 1.837 110.651 108.800 0.022 0.000 2.217 15 G HA2 -0.176 3.785 3.960 0.002 0.000 0.246 15 G HA3 -0.176 3.785 3.960 0.002 0.000 0.246 15 G C 0.668 175.571 174.900 0.005 0.000 0.990 15 G CA -0.103 45.005 45.100 0.014 0.000 0.627 15 G HN 0.882 nan 8.290 nan 0.000 0.522 16 G N -0.323 108.478 108.800 0.002 0.000 2.653 16 G HA2 0.568 4.529 3.960 0.002 0.000 0.265 16 G HA3 0.568 4.529 3.960 0.002 0.000 0.265 16 G C 0.031 174.913 174.900 -0.031 0.000 1.237 16 G CA 0.823 45.915 45.100 -0.014 0.000 0.946 16 G HN 1.015 nan 8.290 nan 0.000 0.522 17 S N -1.348 114.320 115.700 -0.054 0.000 2.568 17 S HA 0.700 5.171 4.470 0.002 0.000 0.293 17 S C -1.268 173.259 174.600 -0.122 0.000 1.089 17 S CA -0.416 57.731 58.200 -0.088 0.000 0.945 17 S CB 1.882 65.035 63.200 -0.079 0.000 1.077 17 S HN 0.530 nan 8.310 nan 0.000 0.485 18 L N 1.759 122.871 121.223 -0.185 0.000 2.506 18 L HA 0.602 4.944 4.340 0.002 0.000 0.257 18 L C -1.053 175.656 176.870 -0.268 0.000 0.964 18 L CA -0.361 54.351 54.840 -0.213 0.000 0.836 18 L CB 2.036 43.947 42.059 -0.247 0.000 1.384 18 L HN 0.736 nan 8.230 nan 0.000 0.410 19 R N 4.343 124.710 120.500 -0.221 0.000 2.388 19 R HA 0.660 5.001 4.340 0.002 0.000 0.314 19 R C -1.740 174.450 176.300 -0.183 0.000 0.959 19 R CA -0.578 55.396 56.100 -0.210 0.000 0.851 19 R CB 0.880 31.096 30.300 -0.140 0.000 1.168 19 R HN 0.702 nan 8.270 nan 0.000 0.472 20 L N 3.196 124.254 121.223 -0.274 0.000 2.334 20 L HA 0.426 4.767 4.340 0.002 0.000 0.277 20 L C 0.281 177.188 176.870 0.061 0.000 1.075 20 L CA -0.580 54.127 54.840 -0.222 0.000 0.804 20 L CB 1.720 43.418 42.059 -0.602 0.000 1.174 20 L HN 0.718 nan 8.230 nan 0.000 0.438 21 S N 1.365 117.166 115.700 0.169 0.000 2.566 21 S HA 0.591 5.062 4.470 0.002 0.000 0.298 21 S C -0.891 173.835 174.600 0.210 0.000 1.083 21 S CA -0.802 57.522 58.200 0.207 0.000 0.978 21 S CB 1.988 65.284 63.200 0.159 0.000 1.073 21 S HN 0.713 nan 8.310 nan 0.000 0.491 22 C N 2.686 122.024 119.300 0.062 0.000 2.396 22 C HA 0.852 5.313 4.460 0.002 0.000 0.321 22 C C 0.114 174.995 174.990 -0.180 0.000 1.233 22 C CA -0.101 58.897 59.018 -0.033 0.000 1.440 22 C CB -0.071 27.570 27.740 -0.166 0.000 2.110 22 C HN 1.198 nan 8.230 nan 0.000 0.473 23 A N 4.734 127.469 122.820 -0.141 0.000 2.249 23 A HA 0.792 5.113 4.320 0.002 0.000 0.314 23 A C 0.109 177.585 177.584 -0.180 0.000 1.290 23 A CA -0.006 51.913 52.037 -0.198 0.000 0.893 23 A CB 0.511 19.435 19.000 -0.128 0.000 1.165 23 A HN 1.704 nan 8.150 nan 0.000 0.530 24 A N 2.595 125.231 122.820 -0.307 0.000 2.312 24 A HA 0.838 5.159 4.320 0.002 0.000 0.326 24 A C 0.276 177.705 177.584 -0.259 0.000 1.172 24 A CA 0.108 52.019 52.037 -0.210 0.000 0.821 24 A CB 0.636 19.483 19.000 -0.255 0.000 1.166 24 A HN 1.956 nan 8.150 nan 0.000 0.493 25 S N 0.115 115.749 115.700 -0.110 0.000 2.556 25 S HA 0.726 5.197 4.470 0.002 0.000 0.271 25 S C 0.299 174.929 174.600 0.049 0.000 1.135 25 S CA 0.076 58.214 58.200 -0.102 0.000 0.858 25 S CB 1.239 64.409 63.200 -0.050 0.000 1.114 25 S HN 2.606 nan 8.310 nan 0.000 0.468 26 G N 0.352 109.171 108.800 0.032 0.000 2.159 26 G HA2 -0.022 3.940 3.960 0.002 0.000 0.227 26 G HA3 -0.022 3.940 3.960 0.002 0.000 0.227 26 G C -0.258 174.811 174.900 0.282 0.000 0.986 26 G CA 0.400 45.589 45.100 0.147 0.000 0.651 26 G HN 2.053 nan 8.290 nan 0.000 0.523 27 F N -2.092 117.884 119.950 0.043 0.000 2.741 27 F HA 0.701 5.229 4.527 0.002 0.000 0.311 27 F C -0.241 175.653 175.800 0.156 0.000 1.149 27 F CA -0.944 57.106 58.000 0.083 0.000 0.930 27 F CB 0.501 39.501 39.000 0.000 0.000 1.312 27 F HN 0.011 nan 8.300 nan 0.000 0.450 28 T N 3.416 118.156 114.554 0.310 0.000 2.848 28 T HA 0.075 4.426 4.350 0.002 0.000 0.283 28 T C 0.641 175.518 174.700 0.295 0.000 0.919 28 T CA 0.109 62.331 62.100 0.203 0.000 1.071 28 T CB -0.403 68.591 68.868 0.209 0.000 0.912 28 T HN 0.589 nan 8.240 nan 0.000 0.570 29 F N 3.672 123.520 119.950 -0.169 0.000 2.171 29 F HA -0.160 4.368 4.527 0.002 0.000 0.300 29 F C 2.444 178.339 175.800 0.157 0.000 1.090 29 F CA 1.714 59.636 58.000 -0.130 0.000 1.293 29 F CB -0.339 38.474 39.000 -0.312 0.000 1.013 29 F HN 0.576 nan 8.300 nan 0.000 0.486 30 S N -0.365 115.380 115.700 0.074 0.000 2.469 30 S HA -0.210 4.261 4.470 0.002 0.000 0.238 30 S C 2.028 176.591 174.600 -0.063 0.000 0.998 30 S CA 1.002 59.185 58.200 -0.029 0.000 0.957 30 S CB -0.623 62.607 63.200 0.049 0.000 0.764 30 S HN 0.454 nan 8.310 nan 0.000 0.514 31 R N -0.248 120.251 120.500 -0.003 0.000 2.193 31 R HA 0.252 4.593 4.340 0.002 0.000 0.213 31 R C -0.564 175.543 176.300 -0.321 0.000 1.055 31 R CA 0.527 56.523 56.100 -0.174 0.000 0.995 31 R CB 0.008 30.150 30.300 -0.262 0.000 0.893 31 R HN 0.494 nan 8.270 nan 0.000 0.459 32 Y N -0.853 119.402 120.300 -0.075 0.000 2.387 32 Y HA 0.303 4.854 4.550 0.002 0.000 0.336 32 Y C 0.144 175.963 175.900 -0.135 0.000 1.067 32 Y CA -0.940 57.115 58.100 -0.075 0.000 1.114 32 Y CB 1.877 40.340 38.460 0.005 0.000 1.208 32 Y HN -0.220 nan 8.280 nan 0.000 0.458 33 T N 5.577 120.167 114.554 0.059 0.000 2.814 33 T HA 0.320 4.671 4.350 0.002 0.000 0.297 33 T C -0.093 174.647 174.700 0.068 0.000 0.956 33 T CA -0.245 61.882 62.100 0.046 0.000 1.123 33 T CB -0.023 68.872 68.868 0.044 0.000 0.902 33 T HN 0.303 nan 8.240 nan 0.000 0.528 34 M N 2.375 121.995 119.600 0.033 0.000 2.528 34 M HA 0.570 5.051 4.480 0.002 0.000 0.321 34 M C -0.131 176.161 176.300 -0.012 0.000 1.153 34 M CA -0.693 54.593 55.300 -0.023 0.000 0.951 34 M CB 2.007 34.571 32.600 -0.060 0.000 1.705 34 M HN 0.471 nan 8.290 nan 0.000 0.451 35 S N 0.295 115.901 115.700 -0.157 0.000 2.627 35 S HA 0.718 5.189 4.470 0.002 0.000 0.283 35 S C -1.863 172.491 174.600 -0.409 0.000 1.127 35 S CA -0.715 57.419 58.200 -0.110 0.000 0.863 35 S CB 1.712 64.961 63.200 0.081 0.000 1.121 35 S HN 0.631 nan 8.310 nan 0.000 0.479 36 W N 1.063 122.301 121.300 -0.103 0.000 2.529 36 W HA 0.690 5.351 4.660 0.002 0.000 0.321 36 W C -0.983 175.446 176.519 -0.150 0.000 1.047 36 W CA -0.541 56.748 57.345 -0.093 0.000 1.216 36 W CB 1.281 30.757 29.460 0.027 0.000 1.357 36 W HN 0.292 nan 8.180 nan 0.000 0.489 37 V N 4.062 124.052 119.914 0.126 0.000 2.656 37 V HA 0.596 4.717 4.120 0.002 0.000 0.307 37 V C -0.220 176.006 176.094 0.220 0.000 1.051 37 V CA -1.300 61.081 62.300 0.135 0.000 0.893 37 V CB 1.675 33.530 31.823 0.054 0.000 0.999 37 V HN 0.598 nan 8.190 nan 0.000 0.426 38 R N 2.995 123.530 120.500 0.058 0.000 2.832 38 R HA 0.834 5.175 4.340 0.002 0.000 0.271 38 R C -0.807 175.488 176.300 -0.007 0.000 0.996 38 R CA -0.887 55.089 56.100 -0.206 0.000 0.977 38 R CB 1.905 31.830 30.300 -0.626 0.000 1.168 38 R HN 0.637 nan 8.270 nan 0.000 0.482 39 Q N 1.635 121.409 119.800 -0.044 0.000 2.350 39 Q HA 0.455 4.796 4.340 0.002 0.000 0.255 39 Q C -1.369 174.632 176.000 0.001 0.000 0.951 39 Q CA -0.596 55.239 55.803 0.054 0.000 0.751 39 Q CB 2.057 30.908 28.738 0.190 0.000 1.296 39 Q HN 0.880 nan 8.270 nan 0.000 0.453 40 A N 4.712 127.538 122.820 0.009 0.000 2.425 40 A HA 0.483 4.805 4.320 0.002 0.000 0.242 40 A C -2.285 175.323 177.584 0.041 0.000 1.077 40 A CA -1.052 51.000 52.037 0.024 0.000 0.781 40 A CB -0.184 18.838 19.000 0.037 0.000 1.020 40 A HN 0.583 nan 8.150 nan 0.000 0.494 41 P HA 0.171 nan 4.420 nan 0.000 0.258 41 P C 1.012 178.343 177.300 0.052 0.000 1.172 41 P CA 2.029 65.160 63.100 0.051 0.000 0.762 41 P CB 0.330 32.068 31.700 0.064 0.000 0.764 42 G N 2.078 110.907 108.800 0.049 0.000 2.184 42 G HA2 -0.282 3.679 3.960 0.002 0.000 0.264 42 G HA3 -0.282 3.679 3.960 0.002 0.000 0.264 42 G C 0.280 175.206 174.900 0.043 0.000 0.975 42 G CA 0.343 45.471 45.100 0.046 0.000 0.642 42 G HN 0.537 nan 8.290 nan 0.000 0.536 43 K N -0.495 119.933 120.400 0.047 0.000 2.296 43 K HA 0.666 4.988 4.320 0.002 0.000 0.243 43 K C 0.909 177.541 176.600 0.052 0.000 1.082 43 K CA -0.475 55.840 56.287 0.047 0.000 0.929 43 K CB 0.938 33.467 32.500 0.048 0.000 1.353 43 K HN 0.236 nan 8.250 nan 0.000 0.536 44 G N 0.232 109.067 108.800 0.057 0.000 2.531 44 G HA2 0.464 4.425 3.960 0.002 0.000 0.313 44 G HA3 0.464 4.425 3.960 0.002 0.000 0.313 44 G C -0.512 174.442 174.900 0.091 0.000 1.238 44 G CA -0.872 44.267 45.100 0.065 0.000 0.994 44 G HN 0.297 nan 8.290 nan 0.000 0.493 45 L N -0.051 121.239 121.223 0.110 0.000 2.426 45 L HA 0.398 4.739 4.340 0.002 0.000 0.271 45 L C 0.370 177.350 176.870 0.183 0.000 1.169 45 L CA 0.032 54.972 54.840 0.167 0.000 0.836 45 L CB 0.968 43.150 42.059 0.205 0.000 1.112 45 L HN 0.558 nan 8.230 nan 0.000 0.465 46 E N 2.303 122.622 120.200 0.199 0.000 2.274 46 E HA 0.130 4.481 4.350 0.002 0.000 0.269 46 E C -1.506 175.253 176.600 0.264 0.000 0.891 46 E CA -0.798 55.729 56.400 0.211 0.000 0.784 46 E CB 1.283 31.062 29.700 0.132 0.000 1.225 46 E HN 0.479 nan 8.360 nan 0.000 0.412 47 W N 5.662 127.059 121.300 0.162 0.000 2.210 47 W HA 0.193 4.854 4.660 0.002 0.000 0.330 47 W C -0.436 176.189 176.519 0.177 0.000 1.334 47 W CA 0.126 57.578 57.345 0.177 0.000 1.227 47 W CB 0.947 30.529 29.460 0.204 0.000 1.178 47 W HN 0.390 nan 8.180 nan 0.000 0.560 48 V N 4.263 123.734 119.914 -0.738 0.000 2.948 48 V HA 0.512 4.634 4.120 0.002 0.000 0.234 48 V C 0.602 176.081 176.094 -1.025 0.000 1.205 48 V CA 0.718 62.663 62.300 -0.592 0.000 1.234 48 V CB -0.426 31.378 31.823 -0.032 0.000 1.020 48 V HN 0.748 nan 8.190 nan 0.000 0.491 49 A N -0.878 121.364 122.820 -0.963 0.000 2.605 49 A HA 0.729 5.050 4.320 0.002 0.000 0.294 49 A C -0.816 176.790 177.584 0.037 0.000 1.062 49 A CA -0.234 51.497 52.037 -0.510 0.000 0.682 49 A CB 1.695 20.608 19.000 -0.144 0.000 1.278 49 A HN 0.072 nan 8.150 nan 0.000 0.410 50 T N 1.149 115.892 114.554 0.314 0.000 2.909 50 T HA 0.670 5.021 4.350 0.002 0.000 0.299 50 T C -1.070 173.821 174.700 0.317 0.000 1.073 50 T CA -0.204 62.160 62.100 0.440 0.000 0.999 50 T CB 1.407 70.648 68.868 0.621 0.000 1.098 50 T HN 0.881 nan 8.240 nan 0.000 0.477 51 I N 2.782 123.497 120.570 0.241 0.000 2.478 51 I HA 0.475 4.646 4.170 0.002 0.000 0.287 51 I C 0.327 176.545 176.117 0.169 0.000 1.042 51 I CA -0.497 60.920 61.300 0.196 0.000 1.067 51 I CB 1.413 39.503 38.000 0.149 0.000 1.233 51 I HN 0.792 nan 8.210 nan 0.000 0.431 52 S N 4.474 120.296 115.700 0.202 0.000 2.589 52 S HA 0.213 4.684 4.470 0.002 0.000 0.265 52 S C 1.340 175.974 174.600 0.056 0.000 1.342 52 S CA 0.012 58.293 58.200 0.135 0.000 1.005 52 S CB 1.362 64.663 63.200 0.167 0.000 0.909 52 S HN 0.869 nan 8.310 nan 0.000 0.555 53 G N 0.197 108.998 108.800 0.001 0.000 2.498 53 G HA2 0.088 4.050 3.960 0.002 0.000 0.219 53 G HA3 0.088 4.050 3.960 0.002 0.000 0.219 53 G C 1.034 175.936 174.900 0.003 0.000 1.119 53 G CA 0.331 45.409 45.100 -0.036 0.000 0.766 53 G HN 1.035 nan 8.290 nan 0.000 0.552 54 G N -0.850 107.971 108.800 0.035 0.000 2.985 54 G HA2 0.385 4.346 3.960 0.002 0.000 0.209 54 G HA3 0.385 4.346 3.960 0.002 0.000 0.209 54 G C 1.245 176.192 174.900 0.077 0.000 1.165 54 G CA 0.425 45.557 45.100 0.053 0.000 0.776 54 G HN 1.278 nan 8.290 nan 0.000 0.541 55 G N -0.730 108.120 108.800 0.084 0.000 2.199 55 G HA2 -0.295 3.666 3.960 0.002 0.000 0.254 55 G HA3 -0.295 3.666 3.960 0.002 0.000 0.254 55 G C 0.241 175.188 174.900 0.080 0.000 0.982 55 G CA 0.450 45.598 45.100 0.080 0.000 0.632 55 G HN 0.847 nan 8.290 nan 0.000 0.529 56 H N 1.683 120.754 119.070 0.002 0.000 2.764 56 H HA 0.533 5.090 4.556 0.002 0.000 0.341 56 H C 0.869 176.088 175.328 -0.181 0.000 1.072 56 H CA 0.927 56.921 56.048 -0.090 0.000 1.444 56 H CB 0.728 30.447 29.762 -0.072 0.000 1.458 56 H HN 0.373 nan 8.280 nan 0.000 0.572 57 T N 2.043 116.476 114.554 -0.202 0.000 2.912 57 T HA 0.477 4.829 4.350 0.002 0.000 0.288 57 T C -1.271 173.150 174.700 -0.464 0.000 1.030 57 T CA -0.806 61.170 62.100 -0.207 0.000 1.020 57 T CB 1.310 70.120 68.868 -0.097 0.000 1.056 57 T HN 0.499 nan 8.240 nan 0.000 0.480 58 Y N -0.368 119.896 120.300 -0.060 0.000 2.504 58 Y HA 0.641 5.192 4.550 0.002 0.000 0.344 58 Y C -1.179 174.641 175.900 -0.132 0.000 1.023 58 Y CA -1.254 56.927 58.100 0.136 0.000 1.020 58 Y CB 2.063 40.754 38.460 0.384 0.000 1.282 58 Y HN 0.712 nan 8.280 nan 0.000 0.454 59 Y N 1.491 122.069 120.300 0.464 0.000 2.492 59 Y HA 0.463 5.014 4.550 0.002 0.000 0.346 59 Y C -0.658 175.320 175.900 0.130 0.000 0.997 59 Y CA -1.237 56.932 58.100 0.116 0.000 1.025 59 Y CB 1.697 40.201 38.460 0.074 0.000 1.263 59 Y HN 0.528 nan 8.280 nan 0.000 0.454 60 L N 2.812 124.014 121.223 -0.034 0.000 2.525 60 L HA 0.051 4.392 4.340 0.002 0.000 0.278 60 L C 0.970 177.914 176.870 0.123 0.000 1.218 60 L CA 0.540 55.451 54.840 0.118 0.000 0.878 60 L CB 0.335 42.370 42.059 -0.040 0.000 1.127 60 L HN 0.693 nan 8.230 nan 0.000 0.492 61 D N 1.034 121.524 120.400 0.150 0.000 2.116 61 D HA -0.198 4.443 4.640 0.002 0.000 0.193 61 D C 1.928 178.232 176.300 0.006 0.000 0.998 61 D CA 1.971 56.026 54.000 0.091 0.000 0.836 61 D CB 0.082 40.936 40.800 0.090 0.000 0.951 61 D HN 0.808 nan 8.370 nan 0.000 0.449 62 S N -0.365 115.321 115.700 -0.024 0.000 2.603 62 S HA -0.047 4.424 4.470 0.002 0.000 0.229 62 S C 1.700 176.174 174.600 -0.211 0.000 0.972 62 S CA 0.755 58.904 58.200 -0.084 0.000 0.935 62 S CB -0.103 63.062 63.200 -0.058 0.000 0.769 62 S HN 0.223 nan 8.310 nan 0.000 0.536 63 V N -3.083 116.664 119.914 -0.279 0.000 3.477 63 V HA 0.485 4.607 4.120 0.002 0.000 0.297 63 V C 0.267 176.149 176.094 -0.353 0.000 1.433 63 V CA -0.625 61.336 62.300 -0.566 0.000 1.052 63 V CB -0.634 30.610 31.823 -0.965 0.000 0.895 63 V HN 0.166 nan 8.190 nan 0.000 0.438 64 K N 2.147 122.430 120.400 -0.195 0.000 2.453 64 K HA 0.455 4.776 4.320 0.002 0.000 0.280 64 K C 1.319 177.801 176.600 -0.197 0.000 1.045 64 K CA 1.474 57.643 56.287 -0.197 0.000 1.059 64 K CB 0.042 32.504 32.500 -0.064 0.000 0.901 64 K HN 0.834 nan 8.250 nan 0.000 0.475 65 G N 3.972 112.622 108.800 -0.250 0.000 2.217 65 G HA2 -0.311 3.651 3.960 0.002 0.000 0.246 65 G HA3 -0.311 3.651 3.960 0.002 0.000 0.246 65 G C 0.999 175.839 174.900 -0.100 0.000 0.990 65 G CA 0.473 45.480 45.100 -0.155 0.000 0.627 65 G HN 0.631 nan 8.290 nan 0.000 0.522 66 R N -1.245 119.204 120.500 -0.086 0.000 2.191 66 R HA 0.372 4.713 4.340 0.002 0.000 0.196 66 R C 0.275 176.751 176.300 0.294 0.000 0.991 66 R CA 0.339 56.476 56.100 0.061 0.000 1.075 66 R CB 0.266 30.584 30.300 0.029 0.000 1.040 66 R HN 0.259 nan 8.270 nan 0.000 0.526 67 F N 1.009 120.869 119.950 -0.151 0.000 2.425 67 F HA 0.393 4.921 4.527 0.002 0.000 0.331 67 F C 0.217 175.939 175.800 -0.130 0.000 1.085 67 F CA -1.069 56.868 58.000 -0.105 0.000 1.028 67 F CB 1.854 40.846 39.000 -0.014 0.000 1.177 67 F HN -0.285 nan 8.300 nan 0.000 0.487 68 T N 4.350 119.002 114.554 0.164 0.000 2.881 68 T HA 0.477 4.828 4.350 0.002 0.000 0.291 68 T C -0.601 174.278 174.700 0.298 0.000 0.990 68 T CA -0.401 61.832 62.100 0.222 0.000 0.976 68 T CB 1.475 70.396 68.868 0.087 0.000 0.970 68 T HN 0.502 nan 8.240 nan 0.000 0.438 69 I N 3.762 124.609 120.570 0.461 0.000 2.359 69 I HA 0.672 4.843 4.170 0.002 0.000 0.294 69 I C -0.037 176.255 176.117 0.292 0.000 0.987 69 I CA 0.044 61.547 61.300 0.337 0.000 1.225 69 I CB 0.701 38.867 38.000 0.276 0.000 1.366 69 I HN 0.809 nan 8.210 nan 0.000 0.466 70 S N 6.831 122.727 115.700 0.327 0.000 2.671 70 S HA 0.807 5.279 4.470 0.002 0.000 0.277 70 S C -0.904 173.923 174.600 0.379 0.000 1.165 70 S CA -1.031 57.351 58.200 0.302 0.000 0.822 70 S CB 2.113 65.465 63.200 0.253 0.000 1.150 70 S HN 0.883 nan 8.310 nan 0.000 0.479 71 R N -0.293 120.414 120.500 0.345 0.000 2.707 71 R HA 0.695 5.036 4.340 0.002 0.000 0.272 71 R C -2.257 174.246 176.300 0.338 0.000 1.011 71 R CA -0.684 55.627 56.100 0.352 0.000 0.893 71 R CB 1.472 31.974 30.300 0.337 0.000 1.233 71 R HN 0.543 nan 8.270 nan 0.000 0.464 72 D N 1.306 121.886 120.400 0.300 0.000 2.464 72 D HA 0.235 4.876 4.640 0.002 0.000 0.243 72 D C -0.467 175.935 176.300 0.170 0.000 1.104 72 D CA -0.411 53.730 54.000 0.236 0.000 0.883 72 D CB 0.998 41.966 40.800 0.280 0.000 1.050 72 D HN 0.759 nan 8.370 nan 0.000 0.524 73 N N 0.560 119.392 118.700 0.221 0.000 2.381 73 N HA -0.153 4.588 4.740 0.002 0.000 0.182 73 N C 1.757 177.341 175.510 0.122 0.000 1.025 73 N CA 0.866 54.074 53.050 0.263 0.000 0.888 73 N CB 0.372 38.988 38.487 0.214 0.000 0.965 73 N HN 0.336 nan 8.380 nan 0.000 0.438 74 S N 0.480 116.225 115.700 0.074 0.000 2.436 74 S HA 0.022 4.493 4.470 0.002 0.000 0.228 74 S C 1.393 175.986 174.600 -0.011 0.000 1.014 74 S CA 0.597 58.817 58.200 0.033 0.000 0.950 74 S CB 0.087 63.309 63.200 0.037 0.000 0.784 74 S HN 0.200 nan 8.310 nan 0.000 0.504 75 K N 1.136 121.517 120.400 -0.031 0.000 2.358 75 K HA 0.278 4.599 4.320 0.002 0.000 0.197 75 K C -0.276 176.185 176.600 -0.232 0.000 1.025 75 K CA -0.104 56.131 56.287 -0.087 0.000 1.104 75 K CB -0.181 32.300 32.500 -0.030 0.000 0.855 75 K HN 0.401 nan 8.250 nan 0.000 0.531 76 N N 1.736 120.241 118.700 -0.325 0.000 2.725 76 N HA -0.140 4.601 4.740 0.002 0.000 0.251 76 N C -1.192 173.663 175.510 -1.092 0.000 1.031 76 N CA 0.482 53.066 53.050 -0.776 0.000 0.720 76 N CB -0.684 37.481 38.487 -0.536 0.000 0.930 76 N HN 0.120 nan 8.380 nan 0.000 0.543 77 T N 0.811 114.850 114.554 -0.858 0.000 2.861 77 T HA 0.536 4.887 4.350 0.002 0.000 0.287 77 T C -0.401 173.965 174.700 -0.557 0.000 1.003 77 T CA -0.581 61.095 62.100 -0.706 0.000 0.977 77 T CB 2.462 70.974 68.868 -0.592 0.000 0.996 77 T HN 0.204 nan 8.240 nan 0.000 0.448 78 L N 3.247 124.234 121.223 -0.393 0.000 2.334 78 L HA 0.753 5.094 4.340 0.002 0.000 0.275 78 L C -1.743 175.029 176.870 -0.164 0.000 1.036 78 L CA -0.413 54.379 54.840 -0.081 0.000 0.807 78 L CB 0.751 42.845 42.059 0.057 0.000 1.231 78 L HN 0.605 nan 8.230 nan 0.000 0.438 79 Y N 4.069 124.596 120.300 0.378 0.000 2.536 79 Y HA 0.698 5.249 4.550 0.002 0.000 0.347 79 Y C -0.972 175.119 175.900 0.318 0.000 1.000 79 Y CA -0.862 57.427 58.100 0.314 0.000 1.051 79 Y CB 1.972 40.514 38.460 0.137 0.000 1.259 79 Y HN 0.511 nan 8.280 nan 0.000 0.468 80 L N 2.738 124.009 121.223 0.080 0.000 2.406 80 L HA 0.504 4.845 4.340 0.002 0.000 0.270 80 L C -1.138 175.520 176.870 -0.354 0.000 0.982 80 L CA -0.655 53.982 54.840 -0.338 0.000 0.843 80 L CB 1.580 42.887 42.059 -1.254 0.000 1.225 80 L HN 0.670 nan 8.230 nan 0.000 0.412 81 Q N 5.033 124.701 119.800 -0.220 0.000 2.296 81 Q HA 0.610 4.951 4.340 0.002 0.000 0.257 81 Q C -1.428 174.354 176.000 -0.363 0.000 0.942 81 Q CA 0.262 55.920 55.803 -0.242 0.000 0.939 81 Q CB 1.116 29.782 28.738 -0.121 0.000 1.198 81 Q HN 0.685 nan 8.270 nan 0.000 0.429 82 M N 4.281 123.590 119.600 -0.484 0.000 2.125 82 M HA 0.480 4.961 4.480 0.002 0.000 0.321 82 M C -0.934 175.228 176.300 -0.230 0.000 0.983 82 M CA -0.689 54.231 55.300 -0.634 0.000 0.934 82 M CB 1.397 33.375 32.600 -1.037 0.000 1.542 82 M HN 0.531 nan 8.290 nan 0.000 0.424 83 N N 0.508 119.196 118.700 -0.021 0.000 2.402 83 N HA 0.457 5.198 4.740 0.002 0.000 0.294 83 N C -0.208 175.352 175.510 0.084 0.000 1.203 83 N CA -0.488 52.569 53.050 0.011 0.000 0.838 83 N CB 1.811 40.299 38.487 0.002 0.000 1.306 83 N HN 0.659 nan 8.380 nan 0.000 0.510 84 S N -0.545 115.180 115.700 0.042 0.000 3.641 84 S HA -0.177 4.295 4.470 0.002 0.000 0.346 84 S C 0.150 174.794 174.600 0.074 0.000 1.074 84 S CA 0.134 58.361 58.200 0.045 0.000 1.026 84 S CB -1.739 61.482 63.200 0.034 0.000 0.908 84 S HN 0.423 nan 8.310 nan 0.000 0.479 85 L N 1.042 122.313 121.223 0.079 0.000 2.490 85 L HA 0.167 4.508 4.340 0.002 0.000 0.274 85 L C 1.097 178.016 176.870 0.081 0.000 1.201 85 L CA 0.628 55.533 54.840 0.108 0.000 0.869 85 L CB 0.280 42.375 42.059 0.060 0.000 1.123 85 L HN 0.295 nan 8.230 nan 0.000 0.484 86 R N 1.875 122.431 120.500 0.094 0.000 2.758 86 R HA 0.490 4.832 4.340 0.002 0.000 0.265 86 R C 0.890 177.238 176.300 0.081 0.000 1.016 86 R CA -0.301 55.840 56.100 0.068 0.000 1.040 86 R CB 1.028 31.357 30.300 0.049 0.000 1.152 86 R HN 0.700 nan 8.270 nan 0.000 0.503 87 A N 1.244 124.105 122.820 0.068 0.000 1.978 87 A HA -0.219 4.102 4.320 0.002 0.000 0.220 87 A C 1.687 179.321 177.584 0.083 0.000 1.170 87 A CA 1.932 54.014 52.037 0.076 0.000 0.636 87 A CB -0.682 18.356 19.000 0.063 0.000 0.810 87 A HN 0.899 nan 8.150 nan 0.000 0.448 88 E N -0.712 119.532 120.200 0.073 0.000 2.472 88 E HA -0.152 4.200 4.350 0.002 0.000 0.200 88 E C 0.195 176.855 176.600 0.100 0.000 1.046 88 E CA 1.019 57.462 56.400 0.071 0.000 0.871 88 E CB -0.217 29.511 29.700 0.048 0.000 0.806 88 E HN 0.482 nan 8.360 nan 0.000 0.533 89 D N 1.176 121.661 120.400 0.142 0.000 2.350 89 D HA 0.010 4.651 4.640 0.002 0.000 0.213 89 D C -0.066 176.396 176.300 0.270 0.000 1.031 89 D CA 0.356 54.502 54.000 0.244 0.000 0.861 89 D CB 0.280 41.266 40.800 0.309 0.000 0.926 89 D HN 0.036 nan 8.370 nan 0.000 0.520 90 T N 1.527 116.187 114.554 0.177 0.000 2.829 90 T HA 0.422 4.773 4.350 0.002 0.000 0.293 90 T C 0.206 174.990 174.700 0.141 0.000 0.970 90 T CA 0.128 62.325 62.100 0.161 0.000 1.168 90 T CB 0.764 69.703 68.868 0.118 0.000 0.911 90 T HN 0.149 nan 8.240 nan 0.000 0.535 91 A N 3.097 126.016 122.820 0.165 0.000 2.522 91 A HA 0.567 4.889 4.320 0.002 0.000 0.291 91 A C -1.023 176.583 177.584 0.036 0.000 1.039 91 A CA -0.835 51.216 52.037 0.022 0.000 0.643 91 A CB 0.737 19.623 19.000 -0.189 0.000 1.310 91 A HN 0.557 nan 8.150 nan 0.000 0.436 92 V N 1.270 121.134 119.914 -0.084 0.000 2.488 92 V HA 0.355 4.477 4.120 0.002 0.000 0.277 92 V C -0.972 174.938 176.094 -0.307 0.000 1.046 92 V CA 0.215 62.418 62.300 -0.162 0.000 0.986 92 V CB 0.276 31.936 31.823 -0.270 0.000 0.989 92 V HN 0.628 nan 8.190 nan 0.000 0.475 93 Y N 4.553 124.726 120.300 -0.210 0.000 2.335 93 Y HA 0.545 5.096 4.550 0.002 0.000 0.339 93 Y C -0.262 175.639 175.900 0.003 0.000 0.987 93 Y CA -0.616 57.461 58.100 -0.037 0.000 1.140 93 Y CB 1.060 39.496 38.460 -0.040 0.000 1.173 93 Y HN 0.524 nan 8.280 nan 0.000 0.486 94 Y N 1.713 122.246 120.300 0.389 0.000 2.360 94 Y HA 0.406 4.957 4.550 0.002 0.000 0.337 94 Y C 0.165 176.105 175.900 0.066 0.000 1.039 94 Y CA -1.056 57.206 58.100 0.271 0.000 1.109 94 Y CB 1.282 39.931 38.460 0.315 0.000 1.201 94 Y HN 0.618 nan 8.280 nan 0.000 0.458 95 C N 3.858 123.111 119.300 -0.079 0.000 2.452 95 C HA 0.787 5.248 4.460 0.002 0.000 0.379 95 C C 0.184 174.873 174.990 -0.501 0.000 1.275 95 C CA -0.043 58.577 59.018 -0.664 0.000 2.056 95 C CB -1.053 26.230 27.740 -0.762 0.000 2.506 95 C HN 0.934 nan 8.230 nan 0.000 0.560 96 T N 3.688 117.832 114.554 -0.684 0.000 2.900 96 T HA 0.508 4.860 4.350 0.002 0.000 0.295 96 T C -0.753 173.688 174.700 -0.431 0.000 1.044 96 T CA -0.727 60.917 62.100 -0.760 0.000 0.995 96 T CB 1.197 69.187 68.868 -1.462 0.000 1.072 96 T HN 0.940 nan 8.240 nan 0.000 0.473 97 R N 0.578 120.886 120.500 -0.321 0.000 2.368 97 R HA 0.641 4.982 4.340 0.002 0.000 0.302 97 R C 0.140 176.424 176.300 -0.027 0.000 1.002 97 R CA -0.521 55.459 56.100 -0.200 0.000 0.929 97 R CB 0.870 30.906 30.300 -0.439 0.000 1.073 97 R HN 0.964 nan 8.270 nan 0.000 0.464 98 G N 3.328 112.193 108.800 0.108 0.000 2.356 98 G HA2 0.301 4.262 3.960 0.002 0.000 0.322 98 G HA3 0.301 4.262 3.960 0.002 0.000 0.322 98 G C -1.197 173.869 174.900 0.276 0.000 1.125 98 G CA -0.631 44.591 45.100 0.203 0.000 0.885 98 G HN 0.589 nan 8.290 nan 0.000 0.467 99 F N 2.786 122.841 119.950 0.175 0.000 2.399 99 F HA 0.498 5.026 4.527 0.002 0.000 0.342 99 F C 1.214 177.055 175.800 0.069 0.000 1.106 99 F CA 1.227 59.333 58.000 0.177 0.000 1.196 99 F CB 0.965 40.097 39.000 0.220 0.000 1.163 99 F HN 1.087 nan 8.300 nan 0.000 0.547 100 G N 4.712 112.926 108.800 -0.978 0.000 2.622 100 G HA2 -0.470 3.491 3.960 0.002 0.000 0.307 100 G HA3 -0.470 3.491 3.960 0.002 0.000 0.307 100 G C 0.489 175.182 174.900 -0.347 0.000 1.226 100 G CA 0.643 45.267 45.100 -0.792 0.000 0.997 100 G HN 1.081 nan 8.290 nan 0.000 0.551 101 D N 1.490 121.737 120.400 -0.256 0.000 2.378 101 D HA 0.361 5.003 4.640 0.002 0.000 0.227 101 D C 1.793 178.012 176.300 -0.134 0.000 1.012 101 D CA 1.592 55.485 54.000 -0.177 0.000 0.905 101 D CB -0.445 40.251 40.800 -0.173 0.000 0.895 101 D HN 2.188 nan 8.370 nan 0.000 0.532 102 G N -1.202 107.539 108.800 -0.098 0.000 2.201 102 G HA2 -0.211 3.750 3.960 0.002 0.000 0.212 102 G HA3 -0.211 3.750 3.960 0.002 0.000 0.212 102 G C 1.193 176.043 174.900 -0.083 0.000 0.994 102 G CA 0.192 45.282 45.100 -0.016 0.000 0.644 102 G HN 0.651 nan 8.290 nan 0.000 0.508 103 G N -0.414 108.257 108.800 -0.214 0.000 2.430 103 G HA2 0.235 4.196 3.960 0.002 0.000 0.216 103 G HA3 0.235 4.196 3.960 0.002 0.000 0.216 103 G C 0.670 175.153 174.900 -0.694 0.000 1.146 103 G CA 0.840 45.648 45.100 -0.487 0.000 0.793 103 G HN 0.756 nan 8.290 nan 0.000 0.537 104 Y N 1.338 121.426 120.300 -0.354 0.000 2.486 104 Y HA 0.449 5.000 4.550 0.002 0.000 0.348 104 Y C -0.778 175.050 175.900 -0.119 0.000 1.000 104 Y CA -1.436 56.536 58.100 -0.213 0.000 1.253 104 Y CB 0.075 38.560 38.460 0.041 0.000 1.140 104 Y HN -0.056 nan 8.280 nan 0.000 0.526 105 F N 6.040 125.799 119.950 -0.318 0.000 2.462 105 F HA 0.138 4.666 4.527 0.002 0.000 0.354 105 F C 0.824 176.432 175.800 -0.320 0.000 1.192 105 F CA -1.324 56.468 58.000 -0.346 0.000 1.173 105 F CB 0.095 38.799 39.000 -0.493 0.000 1.402 105 F HN 0.596 nan 8.300 nan 0.000 0.595 106 D N 0.182 120.536 120.400 -0.076 0.000 2.354 106 D HA 0.060 4.701 4.640 0.002 0.000 0.209 106 D C 0.039 176.359 176.300 0.033 0.000 1.015 106 D CA 0.576 54.556 54.000 -0.034 0.000 0.867 106 D CB 0.225 41.114 40.800 0.149 0.000 0.933 106 D HN 0.145 nan 8.370 nan 0.000 0.520 107 V N 0.264 120.159 119.914 -0.031 0.000 2.733 107 V HA 0.416 4.537 4.120 0.002 0.000 0.306 107 V C -1.454 174.608 176.094 -0.053 0.000 1.084 107 V CA -1.007 61.289 62.300 -0.006 0.000 0.905 107 V CB 1.804 33.525 31.823 -0.170 0.000 1.010 107 V HN 0.006 nan 8.190 nan 0.000 0.424 108 W N 1.746 122.980 121.300 -0.109 0.000 2.666 108 W HA 0.758 5.419 4.660 0.002 0.000 0.334 108 W C 0.720 177.219 176.519 -0.033 0.000 1.051 108 W CA -0.470 56.812 57.345 -0.105 0.000 1.224 108 W CB 1.773 31.134 29.460 -0.165 0.000 1.405 108 W HN 0.816 nan 8.180 nan 0.000 0.513 109 G N 1.609 110.535 108.800 0.210 0.000 2.634 109 G HA2 0.168 4.129 3.960 0.002 0.000 0.255 109 G HA3 0.168 4.129 3.960 0.002 0.000 0.255 109 G C 0.777 175.876 174.900 0.332 0.000 1.205 109 G CA -0.341 44.884 45.100 0.208 0.000 0.884 109 G HN 0.542 nan 8.290 nan 0.000 0.549 110 Q N -0.079 119.861 119.800 0.232 0.000 2.369 110 Q HA 0.198 4.539 4.340 0.002 0.000 0.206 110 Q C 0.888 177.047 176.000 0.266 0.000 0.963 110 Q CA 1.091 57.031 55.803 0.229 0.000 0.894 110 Q CB -0.408 28.402 28.738 0.120 0.000 0.965 110 Q HN 1.890 nan 8.270 nan 0.000 0.475 111 G N 0.191 109.101 108.800 0.184 0.000 2.712 111 G HA2 -0.116 3.845 3.960 0.002 0.000 0.686 111 G HA3 -0.116 3.845 3.960 0.002 0.000 0.686 111 G C -1.121 173.743 174.900 -0.060 0.000 1.181 111 G CA -0.168 44.858 45.100 -0.123 0.000 0.762 111 G HN 0.364 nan 8.290 nan 0.000 0.641 112 T N 0.781 115.304 114.554 -0.051 0.000 2.848 112 T HA 0.588 4.939 4.350 0.002 0.000 0.285 112 T C -0.253 174.440 174.700 -0.012 0.000 0.995 112 T CA -0.460 61.631 62.100 -0.016 0.000 0.970 112 T CB 1.205 70.082 68.868 0.014 0.000 0.976 112 T HN 1.617 nan 8.240 nan 0.000 0.441 113 L N 6.504 127.710 121.223 -0.028 0.000 2.319 113 L HA 0.676 5.017 4.340 0.002 0.000 0.280 113 L C -0.926 175.942 176.870 -0.003 0.000 1.099 113 L CA 0.006 54.842 54.840 -0.007 0.000 0.828 113 L CB 0.839 42.875 42.059 -0.038 0.000 1.150 113 L HN 0.455 nan 8.230 nan 0.000 0.442 114 V N 4.671 124.621 119.914 0.061 0.000 2.357 114 V HA 0.446 4.567 4.120 0.002 0.000 0.284 114 V C -0.027 176.094 176.094 0.045 0.000 1.018 114 V CA -0.425 61.877 62.300 0.004 0.000 0.841 114 V CB 1.552 33.321 31.823 -0.090 0.000 0.991 114 V HN 0.870 nan 8.190 nan 0.000 0.437 115 T N 4.743 119.301 114.554 0.007 0.000 2.788 115 T HA 0.418 4.769 4.350 0.002 0.000 0.296 115 T C -0.215 174.523 174.700 0.064 0.000 1.009 115 T CA -0.337 61.784 62.100 0.034 0.000 0.949 115 T CB 1.286 70.136 68.868 -0.030 0.000 0.946 115 T HN 0.305 nan 8.240 nan 0.000 0.453 116 V N 3.706 123.675 119.914 0.091 0.000 2.334 116 V HA 0.683 4.804 4.120 0.002 0.000 0.267 116 V C 0.255 176.423 176.094 0.124 0.000 1.040 116 V CA -0.267 62.087 62.300 0.091 0.000 0.866 116 V CB 0.674 32.547 31.823 0.084 0.000 1.019 116 V HN 0.923 nan 8.190 nan 0.000 0.468 117 S N 2.959 118.745 115.700 0.144 0.000 2.543 117 S HA 0.350 4.821 4.470 0.002 0.000 0.274 117 S C 0.685 175.359 174.600 0.123 0.000 1.149 117 S CA -0.184 58.118 58.200 0.170 0.000 0.866 117 S CB 2.245 65.653 63.200 0.346 0.000 1.111 117 S HN 0.527 nan 8.310 nan 0.000 0.457 118 S N 1.782 117.515 115.700 0.055 0.000 2.489 118 S HA 0.267 4.738 4.470 0.002 0.000 0.228 118 S C 1.072 175.657 174.600 -0.025 0.000 0.995 118 S CA 0.531 58.739 58.200 0.015 0.000 0.934 118 S CB -0.345 62.849 63.200 -0.010 0.000 0.771 118 S HN 1.014 nan 8.310 nan 0.000 0.522 119 A N 2.066 124.823 122.820 -0.104 0.000 2.507 119 A HA 0.224 4.545 4.320 0.002 0.000 0.235 119 A C 0.376 177.895 177.584 -0.109 0.000 1.070 119 A CA 0.155 52.013 52.037 -0.298 0.000 0.768 119 A CB 0.183 18.617 19.000 -0.944 0.000 1.011 119 A HN 0.317 nan 8.150 nan 0.000 0.502 120 K N 0.706 121.046 120.400 -0.100 0.000 2.144 120 K HA 0.307 4.628 4.320 0.002 0.000 0.270 120 K C -0.102 176.613 176.600 0.193 0.000 1.005 120 K CA -0.205 56.112 56.287 0.050 0.000 0.932 120 K CB 0.855 33.366 32.500 0.018 0.000 1.021 120 K HN 0.728 nan 8.250 nan 0.000 0.462 121 T N 2.333 117.028 114.554 0.235 0.000 2.908 121 T HA 0.029 4.381 4.350 0.002 0.000 0.301 121 T C -0.179 174.673 174.700 0.252 0.000 1.019 121 T CA 0.375 62.651 62.100 0.294 0.000 1.152 121 T CB 0.186 69.165 68.868 0.186 0.000 0.966 121 T HN 0.439 nan 8.240 nan 0.000 0.540 122 T N 6.454 121.206 114.554 0.330 0.000 2.937 122 T HA 0.421 4.772 4.350 0.002 0.000 0.297 122 T C -2.587 172.249 174.700 0.226 0.000 0.991 122 T CA -1.219 61.016 62.100 0.225 0.000 0.990 122 T CB 1.901 70.869 68.868 0.167 0.000 0.991 122 T HN 0.316 nan 8.240 nan 0.000 0.440 123 P HA 0.271 nan 4.420 nan 0.000 0.272 123 P C -2.748 174.552 177.300 0.001 0.000 1.223 123 P CA -1.588 61.579 63.100 0.111 0.000 0.784 123 P CB -0.273 31.490 31.700 0.105 0.000 0.923 124 P HA 0.122 nan 4.420 nan 0.000 0.279 124 P C -0.495 176.739 177.300 -0.111 0.000 1.239 124 P CA -0.078 62.972 63.100 -0.083 0.000 0.789 124 P CB 0.517 32.072 31.700 -0.242 0.000 0.933 125 S N 1.265 116.883 115.700 -0.137 0.000 2.475 125 S HA 0.314 4.785 4.470 0.002 0.000 0.281 125 S C 0.127 174.378 174.600 -0.582 0.000 1.198 125 S CA -0.539 57.449 58.200 -0.354 0.000 1.063 125 S CB 0.390 63.387 63.200 -0.338 0.000 0.972 125 S HN 0.198 nan 8.310 nan 0.000 0.486 126 V N 4.921 124.492 119.914 -0.572 0.000 2.370 126 V HA 0.407 4.528 4.120 0.002 0.000 0.283 126 V C -1.106 174.704 176.094 -0.472 0.000 1.023 126 V CA -0.632 61.406 62.300 -0.437 0.000 0.857 126 V CB 0.389 32.069 31.823 -0.238 0.000 0.985 126 V HN 0.828 nan 8.190 nan 0.000 0.443 127 Y N 5.974 126.285 120.300 0.018 0.000 2.341 127 Y HA 0.494 5.045 4.550 0.002 0.000 0.338 127 Y C -2.184 173.742 175.900 0.042 0.000 0.965 127 Y CA -2.855 55.263 58.100 0.031 0.000 1.108 127 Y CB 2.422 40.903 38.460 0.036 0.000 1.180 127 Y HN 0.438 nan 8.280 nan 0.000 0.458 128 P HA 0.151 nan 4.420 nan 0.000 0.281 128 P C -0.900 176.492 177.300 0.154 0.000 1.252 128 P CA -0.041 63.155 63.100 0.160 0.000 0.778 128 P CB 1.229 33.017 31.700 0.147 0.000 0.895 129 L N 2.916 124.222 121.223 0.140 0.000 2.297 129 L HA 0.546 4.887 4.340 0.002 0.000 0.277 129 L C 0.684 177.564 176.870 0.018 0.000 1.040 129 L CA -0.702 54.191 54.840 0.088 0.000 0.867 129 L CB 0.940 43.055 42.059 0.093 0.000 1.244 129 L HN 0.354 nan 8.230 nan 0.000 0.433 130 A N 5.321 128.162 122.820 0.035 0.000 2.303 130 A HA 0.872 5.194 4.320 0.002 0.000 0.317 130 A C -2.121 175.477 177.584 0.023 0.000 1.149 130 A CA -1.243 50.799 52.037 0.008 0.000 0.822 130 A CB 0.462 19.565 19.000 0.173 0.000 1.131 130 A HN 0.432 nan 8.150 nan 0.000 0.493 140 M N 3.512 123.122 119.600 0.015 0.000 2.197 140 M HA 0.493 4.974 4.480 0.002 0.000 0.301 140 M C -0.820 175.482 176.300 0.003 0.000 0.987 140 M CA -0.580 54.723 55.300 0.005 0.000 0.921 140 M CB 1.068 33.662 32.600 -0.011 0.000 1.569 140 M HN 0.515 nan 8.290 nan 0.000 0.431 141 V N 1.042 120.960 119.914 0.007 0.000 2.481 141 V HA 0.751 4.873 4.120 0.002 0.000 0.286 141 V C 0.065 176.089 176.094 -0.117 0.000 1.042 141 V CA -0.227 62.066 62.300 -0.012 0.000 0.928 141 V CB 1.228 33.104 31.823 0.088 0.000 0.986 141 V HN 0.827 nan 8.190 nan 0.000 0.462 142 T N 7.023 121.493 114.554 -0.140 0.000 2.771 142 T HA 0.698 5.049 4.350 0.002 0.000 0.281 142 T C -0.215 174.315 174.700 -0.283 0.000 0.982 142 T CA -0.236 61.746 62.100 -0.195 0.000 0.978 142 T CB 0.965 69.769 68.868 -0.107 0.000 0.930 142 T HN 0.644 nan 8.240 nan 0.000 0.447 143 L N 1.749 122.731 121.223 -0.402 0.000 2.286 143 L HA 0.931 5.272 4.340 0.002 0.000 0.265 143 L C 0.651 177.367 176.870 -0.256 0.000 1.012 143 L CA -1.072 53.510 54.840 -0.431 0.000 0.818 143 L CB 1.924 43.592 42.059 -0.651 0.000 1.337 143 L HN 0.751 nan 8.230 nan 0.000 0.438 144 G N -0.786 107.994 108.800 -0.034 0.000 2.619 144 G HA2 0.544 4.505 3.960 0.002 0.000 0.296 144 G HA3 0.544 4.505 3.960 0.002 0.000 0.296 144 G C -2.140 173.002 174.900 0.403 0.000 1.334 144 G CA -0.367 44.846 45.100 0.188 0.000 0.934 144 G HN 0.629 nan 8.290 nan 0.000 0.476 145 C N 1.619 121.183 119.300 0.440 0.000 2.431 145 C HA 0.756 5.217 4.460 0.002 0.000 0.321 145 C C -0.823 174.275 174.990 0.181 0.000 1.202 145 C CA -0.773 58.388 59.018 0.238 0.000 1.398 145 C CB 0.234 27.985 27.740 0.018 0.000 2.047 145 C HN 0.784 nan 8.230 nan 0.000 0.465 146 L N 7.087 128.403 121.223 0.154 0.000 2.287 146 L HA 0.739 5.080 4.340 0.002 0.000 0.287 146 L C -0.754 176.174 176.870 0.096 0.000 1.022 146 L CA 0.074 55.011 54.840 0.163 0.000 0.814 146 L CB 1.599 43.796 42.059 0.230 0.000 1.217 146 L HN 0.523 nan 8.230 nan 0.000 0.420 147 V N 5.727 125.695 119.914 0.091 0.000 2.293 147 V HA 0.463 4.584 4.120 0.002 0.000 0.275 147 V C -0.132 176.065 176.094 0.172 0.000 1.021 147 V CA -0.638 61.685 62.300 0.037 0.000 0.815 147 V CB 0.937 32.750 31.823 -0.017 0.000 1.025 147 V HN 0.765 nan 8.190 nan 0.000 0.448 148 K N 3.108 123.580 120.400 0.119 0.000 2.324 148 K HA 0.660 4.981 4.320 0.002 0.000 0.253 148 K C 0.612 177.309 176.600 0.161 0.000 0.932 148 K CA 0.172 56.564 56.287 0.175 0.000 0.799 148 K CB 1.712 34.340 32.500 0.215 0.000 1.154 148 K HN 0.871 nan 8.250 nan 0.000 0.425 149 G N 3.166 112.042 108.800 0.127 0.000 2.204 149 G HA2 -0.253 3.708 3.960 0.002 0.000 0.244 149 G HA3 -0.253 3.708 3.960 0.002 0.000 0.244 149 G C -0.821 174.142 174.900 0.104 0.000 1.062 149 G CA 0.663 45.807 45.100 0.073 0.000 0.798 149 G HN 0.655 nan 8.290 nan 0.000 0.496 150 Y N -1.995 118.324 120.300 0.032 0.000 2.567 150 Y HA 0.894 5.445 4.550 0.002 0.000 0.333 150 Y C -0.461 175.581 175.900 0.237 0.000 1.106 150 Y CA -2.886 55.196 58.100 -0.030 0.000 1.157 150 Y CB 1.583 39.819 38.460 -0.374 0.000 1.277 150 Y HN 0.492 nan 8.280 nan 0.000 0.490 151 F N 2.897 122.993 119.950 0.243 0.000 2.669 151 F HA 0.564 5.092 4.527 0.002 0.000 0.315 151 F C -3.019 173.040 175.800 0.432 0.000 1.109 151 F CA -2.045 56.152 58.000 0.328 0.000 1.028 151 F CB 2.172 41.251 39.000 0.131 0.000 1.287 151 F HN 0.454 nan 8.300 nan 0.000 0.452 152 P HA 0.219 nan 4.420 nan 0.000 0.297 152 P C -0.860 176.448 177.300 0.013 0.000 1.307 152 P CA -0.203 62.493 63.100 -0.674 0.000 0.773 152 P CB 0.977 32.261 31.700 -0.693 0.000 1.265 153 E N 0.186 120.265 120.200 -0.202 0.000 2.409 153 E HA 0.162 4.513 4.350 0.002 0.000 0.257 153 E C -1.786 174.776 176.600 -0.063 0.000 1.150 153 E CA -0.894 55.428 56.400 -0.129 0.000 0.942 153 E CB -0.443 29.032 29.700 -0.374 0.000 0.979 153 E HN 0.434 nan 8.360 nan 0.000 0.447 154 P HA 0.212 nan 4.420 nan 0.000 0.285 154 P C -0.670 176.628 177.300 -0.004 0.000 1.285 154 P CA -0.526 62.557 63.100 -0.027 0.000 0.854 154 P CB 1.154 32.821 31.700 -0.054 0.000 1.180 155 V N -3.132 116.714 119.914 -0.114 0.000 2.881 155 V HA 0.742 4.864 4.120 0.002 0.000 0.316 155 V C -0.337 175.677 176.094 -0.134 0.000 1.070 155 V CA -0.507 61.670 62.300 -0.204 0.000 0.976 155 V CB 1.415 32.934 31.823 -0.506 0.000 1.038 155 V HN 0.472 nan 8.190 nan 0.000 0.446 156 T N 2.524 117.002 114.554 -0.127 0.000 2.797 156 T HA 0.676 5.027 4.350 0.002 0.000 0.279 156 T C -0.580 174.040 174.700 -0.133 0.000 0.991 156 T CA -0.298 61.741 62.100 -0.103 0.000 0.979 156 T CB 1.420 70.239 68.868 -0.082 0.000 0.943 156 T HN 0.733 nan 8.240 nan 0.000 0.444 157 V N 4.302 124.143 119.914 -0.122 0.000 2.444 157 V HA 0.685 4.807 4.120 0.002 0.000 0.294 157 V C 0.325 176.316 176.094 -0.172 0.000 1.022 157 V CA -0.802 61.387 62.300 -0.185 0.000 0.850 157 V CB 1.667 33.396 31.823 -0.157 0.000 0.992 157 V HN 1.110 nan 8.190 nan 0.000 0.426 158 T N 0.214 114.617 114.554 -0.252 0.000 2.916 158 T HA 0.718 5.069 4.350 0.002 0.000 0.292 158 T C -1.353 173.139 174.700 -0.347 0.000 1.064 158 T CA -0.753 61.246 62.100 -0.169 0.000 1.011 158 T CB 1.866 70.689 68.868 -0.076 0.000 1.152 158 T HN 0.432 nan 8.240 nan 0.000 0.510 159 W N 1.127 122.413 121.300 -0.024 0.000 2.471 159 W HA 0.549 5.211 4.660 0.004 0.000 0.318 159 W C -0.014 176.498 176.519 -0.011 0.000 1.034 159 W CA -0.348 56.986 57.345 -0.020 0.000 1.224 159 W CB 0.829 30.271 29.460 -0.030 0.000 1.335 159 W HN 0.795 nan 8.180 nan 0.000 0.452 160 N N 2.206 121.017 118.700 0.185 0.000 2.727 160 N HA -0.235 4.506 4.740 0.002 0.000 0.251 160 N C 0.362 175.912 175.510 0.066 0.000 1.040 160 N CA 1.539 54.662 53.050 0.120 0.000 0.712 160 N CB -1.610 36.962 38.487 0.141 0.000 0.912 160 N HN 0.540 nan 8.380 nan 0.000 0.545 161 S N -2.763 112.951 115.700 0.023 0.000 3.319 161 S HA -0.215 4.257 4.470 0.002 0.000 0.319 161 S C 1.405 176.015 174.600 0.016 0.000 1.236 161 S CA 2.144 60.347 58.200 0.004 0.000 0.964 161 S CB -1.313 61.891 63.200 0.006 0.000 1.040 161 S HN 1.598 nan 8.310 nan 0.000 0.620 162 G N -0.772 108.052 108.800 0.040 0.000 2.284 162 G HA2 -0.277 3.685 3.960 0.002 0.000 0.201 162 G HA3 -0.277 3.685 3.960 0.002 0.000 0.201 162 G C 0.901 175.831 174.900 0.050 0.000 0.998 162 G CA 0.723 45.848 45.100 0.041 0.000 0.651 162 G HN 1.444 nan 8.290 nan 0.000 0.489 163 S N -0.408 115.324 115.700 0.053 0.000 2.399 163 S HA 0.212 4.684 4.470 0.002 0.000 0.231 163 S C 1.126 175.757 174.600 0.051 0.000 1.022 163 S CA 0.908 59.135 58.200 0.046 0.000 0.983 163 S CB 0.112 63.339 63.200 0.046 0.000 0.803 163 S HN 0.586 nan 8.310 nan 0.000 0.480 164 L N 3.335 124.608 121.223 0.083 0.000 2.302 164 L HA 0.426 4.767 4.340 0.002 0.000 0.285 164 L C 0.998 177.912 176.870 0.073 0.000 1.090 164 L CA 0.203 55.087 54.840 0.073 0.000 0.866 164 L CB 0.382 42.511 42.059 0.117 0.000 1.244 164 L HN 0.548 nan 8.230 nan 0.000 0.435 165 S N 1.360 117.073 115.700 0.022 0.000 2.691 165 S HA 0.099 4.570 4.470 0.002 0.000 0.241 165 S C 0.983 175.561 174.600 -0.036 0.000 1.077 165 S CA -0.014 58.193 58.200 0.011 0.000 0.900 165 S CB 0.181 63.384 63.200 0.006 0.000 0.805 165 S HN 0.490 nan 8.310 nan 0.000 0.529 166 S N 0.555 116.224 115.700 -0.052 0.000 2.592 166 S HA 0.486 4.957 4.470 0.002 0.000 0.271 166 S C 1.171 175.688 174.600 -0.138 0.000 1.326 166 S CA 0.547 58.696 58.200 -0.085 0.000 1.024 166 S CB 0.092 63.254 63.200 -0.064 0.000 0.921 166 S HN 1.699 nan 8.310 nan 0.000 0.527 167 G N 1.719 110.406 108.800 -0.189 0.000 2.160 167 G HA2 -0.189 3.772 3.960 0.002 0.000 0.251 167 G HA3 -0.189 3.772 3.960 0.002 0.000 0.251 167 G C -0.129 174.563 174.900 -0.347 0.000 1.008 167 G CA 0.220 45.169 45.100 -0.252 0.000 0.724 167 G HN 0.955 nan 8.290 nan 0.000 0.514 168 V N 1.875 121.579 119.914 -0.350 0.000 2.398 168 V HA 0.562 4.683 4.120 0.002 0.000 0.286 168 V C -0.160 175.691 176.094 -0.405 0.000 1.026 168 V CA -1.012 61.109 62.300 -0.298 0.000 0.868 168 V CB 1.650 33.422 31.823 -0.085 0.000 0.982 168 V HN 0.344 nan 8.190 nan 0.000 0.443 169 H N 2.299 121.289 119.070 -0.133 0.000 2.638 169 H HA 0.418 4.975 4.556 0.001 0.000 0.317 169 H C -0.350 174.770 175.328 -0.346 0.000 1.006 169 H CA -0.385 55.469 56.048 -0.323 0.000 1.222 169 H CB 1.854 31.325 29.762 -0.484 0.000 1.419 169 H HN 0.518 nan 8.280 nan 0.000 0.489 170 T N 5.271 119.728 114.554 -0.161 0.000 2.756 170 T HA 0.287 4.638 4.350 0.002 0.000 0.290 170 T C 0.216 174.822 174.700 -0.156 0.000 0.985 170 T CA -0.480 61.590 62.100 -0.051 0.000 0.955 170 T CB -0.047 68.848 68.868 0.045 0.000 0.930 170 T HN 0.181 nan 8.240 nan 0.000 0.451 171 F N 5.060 125.077 119.950 0.111 0.000 2.384 171 F HA 0.368 4.895 4.527 0.001 0.000 0.338 171 F C -1.433 174.412 175.800 0.074 0.000 1.103 171 F CA -2.450 55.598 58.000 0.080 0.000 1.157 171 F CB 0.298 39.341 39.000 0.071 0.000 1.167 171 F HN 0.336 nan 8.300 nan 0.000 0.529 172 P HA 0.095 nan 4.420 nan 0.000 0.267 172 P C -0.743 176.659 177.300 0.170 0.000 1.200 172 P CA -0.289 62.898 63.100 0.146 0.000 0.772 172 P CB 0.510 32.277 31.700 0.111 0.000 0.855 173 A N 2.925 125.829 122.820 0.139 0.000 2.386 173 A HA 0.352 4.674 4.320 0.002 0.000 0.248 173 A C 0.002 177.705 177.584 0.197 0.000 1.082 173 A CA -0.303 51.837 52.037 0.173 0.000 0.789 173 A CB 0.085 19.157 19.000 0.121 0.000 1.025 173 A HN 0.387 nan 8.150 nan 0.000 0.490 174 V N 2.705 122.736 119.914 0.194 0.000 2.435 174 V HA 0.355 4.476 4.120 0.002 0.000 0.290 174 V C -0.215 175.959 176.094 0.133 0.000 1.030 174 V CA -0.534 61.858 62.300 0.153 0.000 0.881 174 V CB 1.303 33.174 31.823 0.080 0.000 0.983 174 V HN 0.806 nan 8.190 nan 0.000 0.445 175 L N 4.539 125.795 121.223 0.055 0.000 2.292 175 L HA 0.595 4.936 4.340 0.002 0.000 0.284 175 L C -0.292 176.488 176.870 -0.149 0.000 1.065 175 L CA 0.545 55.250 54.840 -0.224 0.000 0.806 175 L CB 1.182 43.040 42.059 -0.336 0.000 1.175 175 L HN 0.843 nan 8.230 nan 0.000 0.431 176 Q N 3.295 122.986 119.800 -0.182 0.000 2.275 176 Q HA 0.332 4.674 4.340 0.002 0.000 0.258 176 Q C -0.578 175.341 176.000 -0.136 0.000 0.960 176 Q CA -0.327 55.405 55.803 -0.119 0.000 0.801 176 Q CB 1.402 30.098 28.738 -0.071 0.000 1.302 176 Q HN 0.784 nan 8.270 nan 0.000 0.433 177 S N 4.134 119.757 115.700 -0.127 0.000 3.711 177 S HA -0.152 4.319 4.470 0.002 0.000 0.374 177 S C -0.430 174.055 174.600 -0.190 0.000 0.969 177 S CA 1.196 59.317 58.200 -0.132 0.000 1.198 177 S CB -1.105 62.037 63.200 -0.097 0.000 0.903 177 S HN 1.011 nan 8.310 nan 0.000 0.493 178 D N -1.462 118.786 120.400 -0.254 0.000 3.059 178 D HA -0.200 4.441 4.640 0.002 0.000 0.220 178 D C -0.170 175.924 176.300 -0.343 0.000 1.169 178 D CA 1.492 55.254 54.000 -0.396 0.000 0.902 178 D CB -1.158 39.361 40.800 -0.469 0.000 1.116 178 D HN 0.648 nan 8.370 nan 0.000 0.417 179 L N 0.149 121.215 121.223 -0.261 0.000 2.385 179 L HA 0.430 4.771 4.340 0.002 0.000 0.273 179 L C -0.056 176.625 176.870 -0.315 0.000 0.990 179 L CA -0.998 53.727 54.840 -0.192 0.000 0.821 179 L CB 1.414 43.411 42.059 -0.102 0.000 1.279 179 L HN -0.172 nan 8.230 nan 0.000 0.412 180 Y N 0.894 120.991 120.300 -0.338 0.000 2.320 180 Y HA 0.440 4.991 4.550 0.002 0.000 0.324 180 Y C 0.535 176.150 175.900 -0.474 0.000 1.190 180 Y CA -0.109 57.670 58.100 -0.535 0.000 1.215 180 Y CB 1.902 39.743 38.460 -1.032 0.000 1.221 180 Y HN 0.406 nan 8.280 nan 0.000 0.486 181 T N 4.584 119.140 114.554 0.004 0.000 2.916 181 T HA 0.611 4.962 4.350 0.002 0.000 0.298 181 T C -1.328 173.495 174.700 0.205 0.000 1.031 181 T CA -0.719 61.460 62.100 0.131 0.000 0.993 181 T CB 1.150 70.076 68.868 0.098 0.000 1.045 181 T HN 0.464 nan 8.240 nan 0.000 0.454 182 L N 0.240 121.628 121.223 0.276 0.000 2.322 182 L HA 1.055 5.396 4.340 0.002 0.000 0.252 182 L C -0.413 176.582 176.870 0.208 0.000 1.055 182 L CA -0.975 54.008 54.840 0.237 0.000 0.849 182 L CB 1.559 43.772 42.059 0.257 0.000 1.446 182 L HN 0.675 nan 8.230 nan 0.000 0.416 183 S N -0.782 115.064 115.700 0.244 0.000 2.627 183 S HA 0.895 5.366 4.470 0.002 0.000 0.283 183 S C -0.769 174.074 174.600 0.405 0.000 1.127 183 S CA -0.342 58.014 58.200 0.260 0.000 0.863 183 S CB 1.408 64.712 63.200 0.174 0.000 1.121 183 S HN 1.179 nan 8.310 nan 0.000 0.479 184 S N 0.870 116.811 115.700 0.402 0.000 2.575 184 S HA 0.718 5.189 4.470 0.002 0.000 0.278 184 S C -0.651 174.250 174.600 0.501 0.000 1.139 184 S CA -0.420 58.067 58.200 0.477 0.000 0.954 184 S CB 1.194 64.668 63.200 0.456 0.000 1.054 184 S HN 1.372 nan 8.310 nan 0.000 0.483 185 S N 2.882 118.807 115.700 0.374 0.000 2.608 185 S HA 0.853 5.324 4.470 0.002 0.000 0.291 185 S C -0.616 173.854 174.600 -0.217 0.000 1.146 185 S CA -0.701 57.572 58.200 0.122 0.000 1.043 185 S CB 1.594 64.914 63.200 0.199 0.000 1.037 185 S HN 1.046 nan 8.310 nan 0.000 0.520 186 V N 1.586 121.159 119.914 -0.569 0.000 2.686 186 V HA 0.640 4.762 4.120 0.002 0.000 0.306 186 V C -0.997 174.810 176.094 -0.477 0.000 1.065 186 V CA -0.221 61.639 62.300 -0.733 0.000 0.894 186 V CB 2.247 33.192 31.823 -1.464 0.000 1.004 186 V HN 1.130 nan 8.190 nan 0.000 0.424 187 T N 6.450 120.809 114.554 -0.325 0.000 2.770 187 T HA 0.654 5.005 4.350 0.002 0.000 0.283 187 T C -0.389 174.203 174.700 -0.180 0.000 0.988 187 T CA -0.244 61.727 62.100 -0.214 0.000 0.957 187 T CB 1.165 69.954 68.868 -0.132 0.000 0.930 187 T HN 1.049 nan 8.240 nan 0.000 0.443 188 V N 1.461 121.288 119.914 -0.146 0.000 3.074 188 V HA 0.846 4.967 4.120 0.002 0.000 0.314 188 V C -2.852 173.229 176.094 -0.021 0.000 1.117 188 V CA -3.332 58.921 62.300 -0.078 0.000 1.014 188 V CB 1.871 33.658 31.823 -0.060 0.000 1.057 188 V HN 0.492 nan 8.190 nan 0.000 0.438 189 P HA 0.125 nan 4.420 nan 0.000 0.268 189 P C 0.890 178.228 177.300 0.062 0.000 1.204 189 P CA 0.484 63.599 63.100 0.025 0.000 0.768 189 P CB 1.202 32.914 31.700 0.020 0.000 0.842 190 S N 1.153 116.892 115.700 0.064 0.000 2.493 190 S HA -0.140 4.331 4.470 0.002 0.000 0.243 190 S C 1.504 176.156 174.600 0.086 0.000 0.991 190 S CA 1.262 59.521 58.200 0.098 0.000 0.957 190 S CB -1.129 62.115 63.200 0.073 0.000 0.756 190 S HN 0.585 nan 8.310 nan 0.000 0.521 191 S N -0.264 115.471 115.700 0.059 0.000 2.517 191 S HA 0.114 4.585 4.470 0.002 0.000 0.214 191 S C 1.447 176.074 174.600 0.045 0.000 0.991 191 S CA 0.326 58.548 58.200 0.037 0.000 0.906 191 S CB -0.476 62.737 63.200 0.023 0.000 0.789 191 S HN 0.446 nan 8.310 nan 0.000 0.513 192 T N 0.442 115.044 114.554 0.080 0.000 3.009 192 T HA 0.168 4.519 4.350 0.002 0.000 0.258 192 T C -0.326 174.473 174.700 0.166 0.000 1.063 192 T CA 0.430 62.588 62.100 0.098 0.000 1.139 192 T CB -0.062 68.863 68.868 0.094 0.000 0.890 192 T HN 0.653 nan 8.240 nan 0.000 0.471 193 W N 2.609 123.905 121.300 -0.006 0.000 2.883 193 W HA 0.427 5.087 4.660 0.000 0.000 0.335 193 W C -2.439 174.081 176.519 0.001 0.000 1.083 193 W CA -2.326 55.019 57.345 -0.000 0.000 1.233 193 W CB 1.717 31.172 29.460 -0.007 0.000 1.412 193 W HN -0.235 nan 8.180 nan 0.000 0.490 194 P HA -0.040 nan 4.420 nan 0.000 0.255 194 P C 1.179 178.199 177.300 -0.467 0.000 1.357 194 P CA 0.684 63.043 63.100 -1.236 0.000 0.839 194 P CB 0.620 31.524 31.700 -1.325 0.000 1.356 195 S N 0.574 116.144 115.700 -0.217 0.000 2.365 195 S HA -0.163 4.308 4.470 0.002 0.000 0.221 195 S C 0.728 175.291 174.600 -0.062 0.000 1.037 195 S CA 1.363 59.501 58.200 -0.103 0.000 1.060 195 S CB -0.260 62.918 63.200 -0.036 0.000 0.974 195 S HN 0.261 nan 8.310 nan 0.000 0.427 196 E N 0.366 120.566 120.200 -0.001 0.000 2.232 196 E HA 0.435 4.786 4.350 0.002 0.000 0.264 196 E C -0.542 176.117 176.600 0.099 0.000 0.973 196 E CA -0.484 55.939 56.400 0.039 0.000 0.849 196 E CB 1.273 31.008 29.700 0.058 0.000 1.198 196 E HN 0.094 nan 8.360 nan 0.000 0.407 197 T N 0.977 115.594 114.554 0.106 0.000 2.916 197 T HA 0.225 4.576 4.350 0.002 0.000 0.303 197 T C -0.370 174.473 174.700 0.238 0.000 1.025 197 T CA -0.223 61.975 62.100 0.164 0.000 1.142 197 T CB 0.228 69.166 68.868 0.116 0.000 0.947 197 T HN 0.089 nan 8.240 nan 0.000 0.544 198 V N 4.211 124.334 119.914 0.348 0.000 2.495 198 V HA 0.698 4.819 4.120 0.002 0.000 0.298 198 V C 0.314 176.592 176.094 0.307 0.000 1.031 198 V CA -0.828 61.658 62.300 0.312 0.000 0.871 198 V CB 1.949 33.920 31.823 0.246 0.000 0.988 198 V HN 1.134 nan 8.190 nan 0.000 0.432 199 T N 0.586 115.315 114.554 0.292 0.000 2.909 199 T HA 0.576 4.927 4.350 0.002 0.000 0.299 199 T C -0.416 174.303 174.700 0.032 0.000 1.073 199 T CA -0.798 61.404 62.100 0.169 0.000 0.999 199 T CB 1.423 70.338 68.868 0.079 0.000 1.098 199 T HN 0.955 nan 8.240 nan 0.000 0.477 200 C N 2.416 121.535 119.300 -0.302 0.000 2.355 200 C HA 0.763 5.224 4.460 0.002 0.000 0.332 200 C C -0.225 174.497 174.990 -0.447 0.000 1.255 200 C CA -0.955 57.559 59.018 -0.840 0.000 1.792 200 C CB -0.215 26.773 27.740 -1.254 0.000 2.300 200 C HN 0.873 nan 8.230 nan 0.000 0.515 201 N N 2.382 120.831 118.700 -0.417 0.000 2.417 201 N HA 0.514 5.255 4.740 0.002 0.000 0.274 201 N C -1.185 174.173 175.510 -0.254 0.000 0.987 201 N CA -0.249 52.651 53.050 -0.250 0.000 0.912 201 N CB 2.116 40.502 38.487 -0.168 0.000 1.177 201 N HN 0.643 nan 8.380 nan 0.000 0.490 202 V N 1.131 120.921 119.914 -0.208 0.000 2.409 202 V HA 0.644 4.765 4.120 0.002 0.000 0.291 202 V C -0.083 175.925 176.094 -0.143 0.000 1.020 202 V CA -0.873 61.310 62.300 -0.196 0.000 0.848 202 V CB 1.327 33.022 31.823 -0.213 0.000 0.990 202 V HN 0.758 nan 8.190 nan 0.000 0.430 203 A N 3.218 125.961 122.820 -0.128 0.000 2.318 203 A HA 0.682 5.003 4.320 0.002 0.000 0.324 203 A C -0.496 177.052 177.584 -0.060 0.000 1.170 203 A CA -0.466 51.519 52.037 -0.087 0.000 0.810 203 A CB 0.619 19.571 19.000 -0.081 0.000 1.198 203 A HN 0.991 nan 8.150 nan 0.000 0.484 204 H N 5.517 124.492 119.070 -0.157 0.000 2.541 204 H HA 0.267 4.824 4.556 0.002 0.000 0.246 204 H C -2.137 173.135 175.328 -0.093 0.000 1.341 204 H CA -1.914 54.038 56.048 -0.159 0.000 1.469 204 H CB 1.558 31.215 29.762 -0.175 0.000 1.472 204 H HN 0.477 nan 8.280 nan 0.000 0.503 205 P HA -0.115 nan 4.420 nan 0.000 0.220 205 P C 1.386 178.515 177.300 -0.286 0.000 1.148 205 P CA 1.056 64.031 63.100 -0.208 0.000 0.803 205 P CB 0.219 31.833 31.700 -0.143 0.000 0.782 206 A N 0.951 123.469 122.820 -0.503 0.000 1.978 206 A HA -0.150 4.171 4.320 0.002 0.000 0.220 206 A C 2.158 179.574 177.584 -0.280 0.000 1.170 206 A CA 2.324 54.115 52.037 -0.409 0.000 0.636 206 A CB -1.219 17.492 19.000 -0.481 0.000 0.810 206 A HN 0.420 nan 8.150 nan 0.000 0.448 207 S N -3.161 112.346 115.700 -0.322 0.000 2.578 207 S HA 0.351 4.822 4.470 0.002 0.000 0.231 207 S C 0.622 175.202 174.600 -0.033 0.000 0.994 207 S CA 0.773 58.944 58.200 -0.048 0.000 0.956 207 S CB 0.033 63.331 63.200 0.163 0.000 0.870 207 S HN 0.692 nan 8.310 nan 0.000 0.494 208 S N 0.687 116.334 115.700 -0.088 0.000 3.270 208 S HA -0.157 4.314 4.470 0.002 0.000 0.293 208 S C 0.374 174.958 174.600 -0.027 0.000 1.278 208 S CA 1.201 59.367 58.200 -0.056 0.000 1.038 208 S CB -2.313 60.864 63.200 -0.038 0.000 1.218 208 S HN 0.792 nan 8.310 nan 0.000 0.659 209 T N 2.787 117.343 114.554 0.003 0.000 2.853 209 T HA 0.289 4.640 4.350 0.002 0.000 0.298 209 T C 0.178 174.870 174.700 -0.013 0.000 0.978 209 T CA 0.464 62.575 62.100 0.019 0.000 1.152 209 T CB 0.415 69.327 68.868 0.073 0.000 0.914 209 T HN 0.236 nan 8.240 nan 0.000 0.539 210 K N 2.435 122.818 120.400 -0.029 0.000 2.565 210 K HA 0.584 4.906 4.320 0.002 0.000 0.249 210 K C -1.096 175.473 176.600 -0.052 0.000 0.958 210 K CA -0.804 55.454 56.287 -0.047 0.000 0.806 210 K CB 2.011 34.484 32.500 -0.045 0.000 1.194 210 K HN 0.475 nan 8.250 nan 0.000 0.434 211 V N -1.191 118.680 119.914 -0.072 0.000 2.971 211 V HA 0.611 4.733 4.120 0.002 0.000 0.309 211 V C -1.370 174.670 176.094 -0.090 0.000 1.130 211 V CA -0.911 61.345 62.300 -0.072 0.000 0.964 211 V CB 2.342 34.117 31.823 -0.080 0.000 1.029 211 V HN 0.552 nan 8.190 nan 0.000 0.427 212 D N 2.171 122.529 120.400 -0.071 0.000 2.362 212 D HA 0.627 5.268 4.640 0.002 0.000 0.247 212 D C -0.913 175.354 176.300 -0.054 0.000 1.050 212 D CA -0.362 53.592 54.000 -0.076 0.000 0.839 212 D CB 2.470 43.240 40.800 -0.049 0.000 1.283 212 D HN 0.674 nan 8.370 nan 0.000 0.477 213 K N 1.431 121.793 120.400 -0.064 0.000 2.507 213 K HA 0.208 4.529 4.320 0.002 0.000 0.253 213 K C -0.575 176.045 176.600 0.032 0.000 0.969 213 K CA -0.694 55.584 56.287 -0.015 0.000 0.908 213 K CB 1.094 33.578 32.500 -0.027 0.000 1.127 213 K HN 0.177 nan 8.250 nan 0.000 0.437 214 K N 4.618 125.060 120.400 0.071 0.000 2.382 214 K HA 0.157 4.478 4.320 0.002 0.000 0.275 214 K C -0.253 176.455 176.600 0.179 0.000 1.009 214 K CA -0.399 55.965 56.287 0.129 0.000 0.970 214 K CB 0.479 33.051 32.500 0.120 0.000 0.934 214 K HN 0.484 nan 8.250 nan 0.000 0.479 215 I N 5.507 126.234 120.570 0.260 0.000 2.322 215 I HA 0.111 4.282 4.170 0.002 0.000 0.292 215 I C -0.234 176.165 176.117 0.470 0.000 1.060 215 I CA -0.396 61.089 61.300 0.307 0.000 1.309 215 I CB 0.586 38.704 38.000 0.196 0.000 1.415 215 I HN 0.306 nan 8.210 nan 0.000 0.492 216 V N 8.894 129.020 119.914 0.354 0.000 2.513 216 V HA 0.415 4.537 4.120 0.002 0.000 0.299 216 V C -1.849 174.450 176.094 0.342 0.000 1.035 216 V CA -1.522 60.957 62.300 0.297 0.000 0.889 216 V CB 1.763 33.681 31.823 0.159 0.000 0.988 216 V HN 0.605 nan 8.190 nan 0.000 0.440 217 P HA 0.246 nan 4.420 nan 0.000 0.269 217 P C -0.511 176.880 177.300 0.151 0.000 1.215 217 P CA -0.350 62.903 63.100 0.254 0.000 0.780 217 P CB 0.772 32.463 31.700 -0.015 0.000 0.898 218 R N 1.074 121.663 120.500 0.149 0.000 2.531 218 R HA 0.280 4.621 4.340 0.002 0.000 0.273 218 R C 0.093 176.429 176.300 0.060 0.000 1.070 218 R CA -0.475 55.682 56.100 0.095 0.000 1.112 218 R CB 0.234 30.587 30.300 0.088 0.000 1.049 218 R HN 0.470 nan 8.270 nan 0.000 0.508 219 D N 0.000 120.427 120.400 0.044 0.000 6.856 219 D HA 0.000 4.641 4.640 0.002 0.000 0.175 219 D CA 0.000 54.017 54.000 0.029 0.000 0.868 219 D CB 0.000 40.814 40.800 0.023 0.000 0.688 219 D HN 0.000 nan 8.370 nan 0.000 0.683