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 2q4o_1_B DATA FIRST_RESID 10 DATA SEQUENCE KSKFRRICVF CGSSQGKKSS YQDAAVDLGN ELVSRNIDLV YGGGSIGLXG DATA SEQUENCE LVSQAVHDGG RHVIGIIPKX XXXXXXXGET VGEVRAVADX HQRKAEXAKH DATA SEQUENCE SDAFIALPGG YGTLEELLEV ITWAQLGIHD KPVGLLNVDG YYNSLLSFID DATA SEQUENCE KAVEEGFISP TAREIIVSAP TAKELVKKLE E 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 10 K HA 0.000 nan 4.320 nan 0.000 0.191 10 K C 0.000 176.567 176.600 -0.056 0.000 0.988 10 K CA 0.000 56.268 56.287 -0.032 0.000 0.838 10 K CB 0.000 32.482 32.500 -0.030 0.000 1.064 11 S N 1.425 117.094 115.700 -0.050 0.000 2.562 11 S HA 0.049 4.519 4.470 -0.000 0.000 0.281 11 S C 0.839 175.330 174.600 -0.182 0.000 1.333 11 S CA 0.097 58.239 58.200 -0.097 0.000 1.052 11 S CB 0.395 63.593 63.200 -0.004 0.000 0.884 11 S HN 0.571 nan 8.310 nan 0.000 0.506 12 K N 2.674 122.836 120.400 -0.398 0.000 2.504 12 K HA 0.020 4.340 4.320 -0.000 0.000 0.195 12 K C -0.566 175.794 176.600 -0.399 0.000 1.036 12 K CA 0.608 56.631 56.287 -0.439 0.000 0.984 12 K CB -0.248 31.913 32.500 -0.565 0.000 0.788 12 K HN 0.431 nan 8.250 nan 0.000 0.488 13 F N 1.347 121.291 119.950 -0.011 0.000 2.421 13 F HA 0.419 4.945 4.527 -0.001 0.000 0.337 13 F C 1.308 177.095 175.800 -0.022 0.000 1.105 13 F CA -1.368 56.619 58.000 -0.022 0.000 1.049 13 F CB 1.543 40.522 39.000 -0.036 0.000 1.139 13 F HN -0.240 nan 8.300 nan 0.000 0.479 14 R N 0.971 121.574 120.500 0.171 0.000 2.156 14 R HA 0.282 4.622 4.340 -0.000 0.000 0.207 14 R C -0.123 176.220 176.300 0.071 0.000 1.040 14 R CA 0.377 56.530 56.100 0.089 0.000 1.013 14 R CB 0.392 30.729 30.300 0.061 0.000 0.931 14 R HN 0.561 nan 8.270 nan 0.000 0.465 15 R N 0.133 120.664 120.500 0.051 0.000 2.604 15 R HA 0.460 4.800 4.340 -0.000 0.000 0.270 15 R C -1.324 174.889 176.300 -0.145 0.000 1.052 15 R CA -0.592 55.496 56.100 -0.020 0.000 0.902 15 R CB 2.277 32.572 30.300 -0.008 0.000 1.233 15 R HN -0.082 nan 8.270 nan 0.000 0.455 16 I N 1.300 121.749 120.570 -0.202 0.000 2.436 16 I HA 0.271 4.440 4.170 -0.000 0.000 0.289 16 I C -0.337 175.566 176.117 -0.356 0.000 1.010 16 I CA -0.938 60.143 61.300 -0.366 0.000 1.098 16 I CB 2.130 39.935 38.000 -0.324 0.000 1.266 16 I HN 0.606 nan 8.210 nan 0.000 0.434 17 C N 7.884 126.845 119.300 -0.565 0.000 2.394 17 C HA 0.565 5.024 4.460 -0.000 0.000 0.362 17 C C 0.098 174.746 174.990 -0.569 0.000 1.268 17 C CA -0.201 58.501 59.018 -0.527 0.000 1.828 17 C CB -0.390 26.925 27.740 -0.708 0.000 2.442 17 C HN 0.519 nan 8.230 nan 0.000 0.549 18 V N 7.813 127.509 119.914 -0.364 0.000 2.384 18 V HA 0.488 4.608 4.120 -0.000 0.000 0.287 18 V C -0.395 175.608 176.094 -0.151 0.000 1.020 18 V CA -0.272 61.866 62.300 -0.270 0.000 0.850 18 V CB 0.921 32.681 31.823 -0.104 0.000 0.987 18 V HN 0.706 nan 8.190 nan 0.000 0.436 19 F N 4.151 124.157 119.950 0.095 0.000 2.422 19 F HA 0.816 5.343 4.527 -0.000 0.000 0.333 19 F C 0.524 176.371 175.800 0.077 0.000 1.095 19 F CA -0.854 57.202 58.000 0.092 0.000 1.038 19 F CB 1.473 40.523 39.000 0.083 0.000 1.156 19 F HN 0.783 nan 8.300 nan 0.000 0.483 20 C N -0.496 118.961 119.300 0.262 0.000 3.216 20 C HA 0.762 5.222 4.460 -0.000 0.000 0.346 20 C C 0.141 175.185 174.990 0.091 0.000 1.384 20 C CA -1.354 57.749 59.018 0.142 0.000 1.208 20 C CB 1.014 28.807 27.740 0.088 0.000 1.483 20 C HN 1.201 nan 8.230 nan 0.000 0.453 21 G N 1.576 110.385 108.800 0.015 0.000 2.254 21 G HA2 0.417 4.377 3.960 -0.000 0.000 0.253 21 G HA3 0.417 4.377 3.960 -0.000 0.000 0.253 21 G C 0.689 175.602 174.900 0.022 0.000 1.246 21 G CA 0.458 45.553 45.100 -0.008 0.000 0.946 21 G HN 1.127 nan 8.290 nan 0.000 0.474 22 S N 1.233 116.952 115.700 0.032 0.000 2.522 22 S HA 0.028 4.498 4.470 -0.000 0.000 0.227 22 S C 1.563 176.177 174.600 0.023 0.000 0.986 22 S CA 0.471 58.695 58.200 0.040 0.000 0.929 22 S CB 0.116 63.340 63.200 0.039 0.000 0.769 22 S HN 0.635 nan 8.310 nan 0.000 0.529 23 S N 0.399 116.104 115.700 0.009 0.000 2.617 23 S HA 0.281 4.750 4.470 -0.000 0.000 0.283 23 S C 0.788 175.389 174.600 0.002 0.000 1.189 23 S CA -0.656 57.547 58.200 0.004 0.000 1.036 23 S CB 1.073 64.272 63.200 -0.002 0.000 1.014 23 S HN 0.281 nan 8.310 nan 0.000 0.522 24 Q N 1.619 121.425 119.800 0.010 0.000 2.398 24 Q HA 0.234 4.574 4.340 -0.000 0.000 0.204 24 Q C 1.046 177.068 176.000 0.036 0.000 0.932 24 Q CA 0.409 56.222 55.803 0.017 0.000 0.916 24 Q CB 0.030 28.777 28.738 0.016 0.000 1.024 24 Q HN 1.025 nan 8.270 nan 0.000 0.504 25 G N 1.365 110.187 108.800 0.037 0.000 2.795 25 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.664 25 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.664 25 G C -0.309 174.634 174.900 0.071 0.000 1.381 25 G CA -0.322 44.828 45.100 0.082 0.000 0.853 25 G HN 0.209 nan 8.290 nan 0.000 0.545 26 K N -0.156 120.292 120.400 0.081 0.000 2.374 26 K HA 0.125 4.445 4.320 -0.000 0.000 0.196 26 K C 0.622 177.206 176.600 -0.026 0.000 1.023 26 K CA 0.507 56.809 56.287 0.026 0.000 1.103 26 K CB 0.354 32.871 32.500 0.028 0.000 0.848 26 K HN 0.384 nan 8.250 nan 0.000 0.528 27 K N 0.449 120.806 120.400 -0.072 0.000 2.323 27 K HA 0.159 4.479 4.320 -0.000 0.000 0.259 27 K C 0.323 176.800 176.600 -0.205 0.000 0.947 27 K CA -0.222 55.925 56.287 -0.233 0.000 0.819 27 K CB 1.947 34.107 32.500 -0.567 0.000 1.109 27 K HN -0.222 nan 8.250 nan 0.000 0.429 28 S N 1.500 117.115 115.700 -0.141 0.000 2.442 28 S HA -0.144 4.325 4.470 -0.000 0.000 0.236 28 S C 1.840 176.374 174.600 -0.110 0.000 1.007 28 S CA 1.978 60.124 58.200 -0.090 0.000 0.965 28 S CB -0.072 63.090 63.200 -0.064 0.000 0.773 28 S HN 0.733 nan 8.310 nan 0.000 0.504 29 S N 0.276 115.851 115.700 -0.208 0.000 2.370 29 S HA -0.154 4.316 4.470 -0.000 0.000 0.226 29 S C 1.604 176.151 174.600 -0.089 0.000 1.033 29 S CA 1.282 59.369 58.200 -0.188 0.000 1.011 29 S CB -0.926 62.100 63.200 -0.291 0.000 0.852 29 S HN 0.641 nan 8.310 nan 0.000 0.457 30 Y N 2.134 122.405 120.300 -0.047 0.000 2.314 30 Y HA 0.140 4.690 4.550 0.000 0.000 0.293 30 Y C 2.786 178.649 175.900 -0.061 0.000 1.129 30 Y CA 0.419 58.473 58.100 -0.077 0.000 1.201 30 Y CB -1.060 37.316 38.460 -0.141 0.000 0.999 30 Y HN 0.375 nan 8.280 nan 0.000 0.541 31 Q N -0.074 119.774 119.800 0.080 0.000 2.123 31 Q HA -0.137 4.203 4.340 -0.000 0.000 0.199 31 Q C 1.526 177.540 176.000 0.022 0.000 0.966 31 Q CA 1.452 57.277 55.803 0.038 0.000 0.845 31 Q CB -0.044 28.702 28.738 0.013 0.000 0.907 31 Q HN 0.385 nan 8.270 nan 0.000 0.439 32 D N 0.368 120.776 120.400 0.012 0.000 2.178 32 D HA -0.092 4.548 4.640 -0.000 0.000 0.202 32 D C 1.714 178.026 176.300 0.020 0.000 0.974 32 D CA 1.142 55.147 54.000 0.008 0.000 0.841 32 D CB -0.104 40.694 40.800 -0.002 0.000 0.953 32 D HN 0.260 nan 8.370 nan 0.000 0.478 33 A N 1.333 124.178 122.820 0.041 0.000 1.877 33 A HA -0.055 4.265 4.320 -0.000 0.000 0.216 33 A C 2.360 179.961 177.584 0.029 0.000 1.186 33 A CA 2.142 54.207 52.037 0.047 0.000 0.620 33 A CB -0.731 18.319 19.000 0.083 0.000 0.822 33 A HN 0.229 nan 8.150 nan 0.000 0.443 34 A N -0.524 122.312 122.820 0.025 0.000 1.883 34 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 34 A C 2.249 179.830 177.584 -0.006 0.000 1.186 34 A CA 1.960 54.000 52.037 0.006 0.000 0.624 34 A CB -1.030 17.972 19.000 0.003 0.000 0.822 34 A HN 0.419 nan 8.150 nan 0.000 0.444 35 V N 0.729 120.641 119.914 -0.003 0.000 2.295 35 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 35 V C 2.184 178.274 176.094 -0.007 0.000 1.049 35 V CA 2.307 64.602 62.300 -0.009 0.000 1.024 35 V CB -0.855 30.964 31.823 -0.005 0.000 0.648 35 V HN 0.522 nan 8.190 nan 0.000 0.447 36 D N -0.079 120.322 120.400 0.001 0.000 2.117 36 D HA -0.154 4.486 4.640 -0.000 0.000 0.197 36 D C 1.981 178.282 176.300 0.001 0.000 0.987 36 D CA 1.092 55.094 54.000 0.004 0.000 0.829 36 D CB -0.370 40.437 40.800 0.012 0.000 0.961 36 D HN 0.338 nan 8.370 nan 0.000 0.460 37 L N 1.139 122.362 121.223 0.001 0.000 2.042 37 L HA -0.033 4.307 4.340 -0.000 0.000 0.210 37 L C 2.204 179.062 176.870 -0.019 0.000 1.076 37 L CA 2.073 56.909 54.840 -0.006 0.000 0.749 37 L CB -0.996 41.059 42.059 -0.007 0.000 0.893 37 L HN 0.062 nan 8.230 nan 0.000 0.432 38 G N -0.877 107.907 108.800 -0.027 0.000 2.446 38 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.217 38 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.217 38 G C 1.420 176.304 174.900 -0.027 0.000 1.168 38 G CA 1.054 46.130 45.100 -0.039 0.000 0.771 38 G HN 0.597 nan 8.290 nan 0.000 0.551 39 N N 0.021 118.711 118.700 -0.017 0.000 2.309 39 N HA -0.053 4.687 4.740 -0.000 0.000 0.182 39 N C 2.030 177.536 175.510 -0.006 0.000 1.018 39 N CA 0.799 53.842 53.050 -0.011 0.000 0.876 39 N CB -0.031 38.452 38.487 -0.007 0.000 0.972 39 N HN 0.237 nan 8.380 nan 0.000 0.434 40 E N 1.272 121.471 120.200 -0.002 0.000 2.072 40 E HA -0.027 4.323 4.350 -0.000 0.000 0.190 40 E C 1.789 178.393 176.600 0.007 0.000 0.982 40 E CA 0.806 57.210 56.400 0.006 0.000 0.803 40 E CB -0.107 29.599 29.700 0.010 0.000 0.755 40 E HN 0.287 nan 8.360 nan 0.000 0.453 41 L N -0.601 120.621 121.223 -0.002 0.000 2.017 41 L HA -0.159 4.180 4.340 -0.000 0.000 0.208 41 L C 2.388 179.260 176.870 0.002 0.000 1.073 41 L CA 0.872 55.712 54.840 0.000 0.000 0.745 41 L CB -0.474 41.573 42.059 -0.020 0.000 0.894 41 L HN 0.080 nan 8.230 nan 0.000 0.432 42 V N 0.030 119.939 119.914 -0.008 0.000 2.287 42 V HA -0.314 3.806 4.120 -0.000 0.000 0.248 42 V C 2.747 178.839 176.094 -0.003 0.000 1.053 42 V CA 2.181 64.475 62.300 -0.009 0.000 1.027 42 V CB -0.607 31.205 31.823 -0.018 0.000 0.646 42 V HN 0.664 nan 8.190 nan 0.000 0.447 43 S N 0.785 116.484 115.700 -0.001 0.000 2.368 43 S HA -0.197 4.273 4.470 -0.000 0.000 0.224 43 S C 1.935 176.539 174.600 0.007 0.000 1.029 43 S CA 1.154 59.355 58.200 0.002 0.000 0.988 43 S CB -0.504 62.698 63.200 0.003 0.000 0.838 43 S HN 0.611 nan 8.310 nan 0.000 0.462 44 R N 1.756 122.265 120.500 0.014 0.000 2.323 44 R HA 0.247 4.587 4.340 -0.000 0.000 0.198 44 R C -0.136 176.177 176.300 0.022 0.000 0.988 44 R CA 0.461 56.573 56.100 0.021 0.000 1.041 44 R CB -0.713 29.610 30.300 0.039 0.000 0.926 44 R HN 0.622 nan 8.270 nan 0.000 0.476 45 N N 0.384 119.093 118.700 0.015 0.000 2.754 45 N HA -0.180 4.560 4.740 -0.000 0.000 0.248 45 N C -0.999 174.527 175.510 0.027 0.000 1.093 45 N CA 0.121 53.180 53.050 0.015 0.000 0.699 45 N CB -0.963 37.529 38.487 0.008 0.000 1.016 45 N HN 0.227 nan 8.380 nan 0.000 0.552 46 I N 0.159 120.749 120.570 0.034 0.000 2.441 46 I HA 0.296 4.466 4.170 -0.000 0.000 0.295 46 I C 0.360 176.494 176.117 0.029 0.000 0.994 46 I CA -0.745 60.583 61.300 0.046 0.000 1.144 46 I CB 1.298 39.337 38.000 0.066 0.000 1.314 46 I HN -0.027 nan 8.210 nan 0.000 0.445 47 D N 4.054 124.477 120.400 0.038 0.000 2.423 47 D HA 0.405 5.045 4.640 -0.000 0.000 0.255 47 D C -0.708 175.597 176.300 0.008 0.000 1.174 47 D CA -0.235 53.793 54.000 0.046 0.000 1.008 47 D CB 1.749 42.613 40.800 0.107 0.000 1.101 47 D HN 0.121 nan 8.370 nan 0.000 0.516 48 L N 0.879 122.101 121.223 -0.001 0.000 2.325 48 L HA 0.361 4.701 4.340 -0.000 0.000 0.281 48 L C -1.158 175.726 176.870 0.023 0.000 1.004 48 L CA -0.547 54.272 54.840 -0.035 0.000 0.823 48 L CB 1.627 43.627 42.059 -0.098 0.000 1.236 48 L HN 0.033 nan 8.230 nan 0.000 0.415 49 V N 6.542 126.463 119.914 0.012 0.000 2.472 49 V HA 0.595 4.714 4.120 -0.000 0.000 0.290 49 V C -0.526 175.673 176.094 0.175 0.000 1.037 49 V CA -0.269 62.081 62.300 0.083 0.000 0.908 49 V CB 1.198 33.017 31.823 -0.006 0.000 0.985 49 V HN 0.860 nan 8.190 nan 0.000 0.454 50 Y N 0.950 121.238 120.300 -0.021 0.000 2.764 50 Y HA 0.672 5.222 4.550 -0.000 0.000 0.331 50 Y C 0.957 176.899 175.900 0.071 0.000 1.280 50 Y CA -0.574 57.533 58.100 0.011 0.000 1.065 50 Y CB 1.427 39.883 38.460 -0.005 0.000 1.319 50 Y HN 0.514 nan 8.280 nan 0.000 0.453 51 G N 0.185 108.913 108.800 -0.119 0.000 2.848 51 G HA2 0.400 4.360 3.960 -0.000 0.000 0.208 51 G HA3 0.400 4.360 3.960 -0.000 0.000 0.208 51 G C 0.602 175.235 174.900 -0.445 0.000 1.152 51 G CA 0.336 45.326 45.100 -0.183 0.000 0.789 51 G HN 1.735 nan 8.290 nan 0.000 0.531 52 G N -1.731 106.359 108.800 -1.184 0.000 2.746 52 G HA2 0.479 4.439 3.960 -0.000 0.000 0.685 52 G HA3 0.479 4.439 3.960 -0.000 0.000 0.685 52 G C 0.420 175.221 174.900 -0.166 0.000 1.350 52 G CA 0.015 44.612 45.100 -0.838 0.000 0.837 52 G HN 2.220 nan 8.290 nan 0.000 0.564 53 G N -1.702 107.101 108.800 0.006 0.000 2.712 53 G HA2 0.422 4.382 3.960 -0.000 0.000 0.683 53 G HA3 0.422 4.382 3.960 -0.000 0.000 0.683 53 G C 0.793 175.783 174.900 0.150 0.000 1.320 53 G CA 0.851 45.996 45.100 0.075 0.000 0.847 53 G HN 2.537 nan 8.290 nan 0.000 0.553 54 S N -1.303 114.445 115.700 0.081 0.000 2.666 54 S HA 0.484 4.954 4.470 -0.000 0.000 0.239 54 S C 0.983 175.609 174.600 0.044 0.000 1.031 54 S CA 0.628 58.863 58.200 0.059 0.000 1.015 54 S CB -0.275 62.940 63.200 0.026 0.000 0.981 54 S HN 1.673 nan 8.310 nan 0.000 0.547 55 I N -0.383 120.216 120.570 0.050 0.000 2.577 55 I HA 0.815 4.985 4.170 -0.000 0.000 0.300 55 I C 0.878 177.019 176.117 0.041 0.000 0.990 55 I CA -0.165 61.156 61.300 0.036 0.000 1.283 55 I CB 0.584 38.602 38.000 0.029 0.000 1.411 55 I HN 0.334 nan 8.210 nan 0.000 0.515 56 G N 4.160 112.977 108.800 0.027 0.000 2.697 56 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.240 56 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.240 56 G C -0.159 174.754 174.900 0.022 0.000 1.346 56 G CA -0.198 44.916 45.100 0.023 0.000 0.887 56 G HN 0.872 nan 8.290 nan 0.000 0.569 60 L N 0.902 122.110 121.223 -0.025 0.000 1.951 60 L HA -0.137 4.203 4.340 -0.000 0.000 0.222 60 L C 2.850 179.686 176.870 -0.056 0.000 1.078 60 L CA 2.163 56.985 54.840 -0.030 0.000 0.778 60 L CB -0.814 41.236 42.059 -0.014 0.000 0.893 60 L HN 0.215 nan 8.230 nan 0.000 0.436 61 V N -0.117 119.757 119.914 -0.067 0.000 2.332 61 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 61 V C 2.699 178.690 176.094 -0.172 0.000 1.055 61 V CA 2.459 64.702 62.300 -0.095 0.000 1.038 61 V CB -0.245 31.528 31.823 -0.083 0.000 0.651 61 V HN 0.722 nan 8.190 nan 0.000 0.450 62 S N -0.628 114.904 115.700 -0.281 0.000 2.368 62 S HA -0.279 4.191 4.470 -0.000 0.000 0.224 62 S C 1.966 176.432 174.600 -0.222 0.000 1.029 62 S CA 1.573 59.491 58.200 -0.470 0.000 0.988 62 S CB -0.620 62.053 63.200 -0.880 0.000 0.838 62 S HN 0.649 nan 8.310 nan 0.000 0.462 63 Q N 1.944 121.666 119.800 -0.131 0.000 2.079 63 Q HA 0.215 4.555 4.340 -0.000 0.000 0.200 63 Q C 2.214 178.213 176.000 -0.003 0.000 0.974 63 Q CA 1.611 57.388 55.803 -0.043 0.000 0.840 63 Q CB -0.941 27.777 28.738 -0.033 0.000 0.898 63 Q HN 0.640 nan 8.270 nan 0.000 0.430 64 A N -0.644 122.155 122.820 -0.035 0.000 1.908 64 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 64 A C 2.241 179.809 177.584 -0.027 0.000 1.181 64 A CA 1.754 53.776 52.037 -0.025 0.000 0.627 64 A CB -0.870 18.110 19.000 -0.034 0.000 0.818 64 A HN 0.269 nan 8.150 nan 0.000 0.445 65 V N -0.297 119.587 119.914 -0.050 0.000 2.358 65 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 65 V C 2.523 178.602 176.094 -0.026 0.000 1.047 65 V CA 2.086 64.356 62.300 -0.049 0.000 1.035 65 V CB -0.968 30.806 31.823 -0.082 0.000 0.658 65 V HN 0.799 nan 8.190 nan 0.000 0.452 66 H N 0.326 119.339 119.070 -0.095 0.000 2.326 66 H HA -0.172 4.384 4.556 -0.000 0.000 0.301 66 H C 2.085 177.387 175.328 -0.042 0.000 1.081 66 H CA 2.037 58.042 56.048 -0.071 0.000 1.334 66 H CB -0.046 29.668 29.762 -0.080 0.000 1.385 66 H HN 0.368 nan 8.280 nan 0.000 0.504 67 D N -0.129 120.285 120.400 0.023 0.000 2.182 67 D HA -0.097 4.543 4.640 -0.000 0.000 0.201 67 D C 2.138 178.395 176.300 -0.073 0.000 0.986 67 D CA 1.225 55.217 54.000 -0.013 0.000 0.847 67 D CB -0.745 40.074 40.800 0.032 0.000 0.942 67 D HN 0.566 nan 8.370 nan 0.000 0.467 68 G N -1.031 107.730 108.800 -0.066 0.000 2.848 68 G HA2 0.213 4.172 3.960 -0.000 0.000 0.208 68 G HA3 0.213 4.172 3.960 -0.000 0.000 0.208 68 G C 1.197 176.050 174.900 -0.079 0.000 1.152 68 G CA 0.592 45.657 45.100 -0.058 0.000 0.789 68 G HN 0.469 nan 8.290 nan 0.000 0.531 69 G N -0.747 107.969 108.800 -0.139 0.000 2.157 69 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.239 69 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.239 69 G C 0.541 175.388 174.900 -0.088 0.000 0.982 69 G CA -0.129 44.889 45.100 -0.137 0.000 0.650 69 G HN 0.469 nan 8.290 nan 0.000 0.527 70 R N -0.252 120.206 120.500 -0.070 0.000 2.596 70 R HA 0.547 4.887 4.340 -0.000 0.000 0.267 70 R C 0.037 176.356 176.300 0.032 0.000 1.026 70 R CA -0.919 55.177 56.100 -0.006 0.000 1.087 70 R CB 0.348 30.647 30.300 -0.002 0.000 1.132 70 R HN 0.396 nan 8.270 nan 0.000 0.531 71 H N -0.357 118.704 119.070 -0.015 0.000 2.582 71 H HA 0.325 4.881 4.556 -0.000 0.000 0.345 71 H C -0.841 174.505 175.328 0.030 0.000 1.104 71 H CA 0.056 56.113 56.048 0.015 0.000 1.390 71 H CB 0.706 30.476 29.762 0.013 0.000 1.461 71 H HN 0.079 nan 8.280 nan 0.000 0.551 72 V N 7.164 126.839 119.914 -0.397 0.000 2.588 72 V HA 0.299 4.419 4.120 -0.000 0.000 0.304 72 V C -0.307 175.647 176.094 -0.235 0.000 1.042 72 V CA -0.683 61.492 62.300 -0.208 0.000 0.877 72 V CB 1.591 33.344 31.823 -0.116 0.000 0.996 72 V HN 0.671 nan 8.190 nan 0.000 0.425 73 I N 3.696 124.277 120.570 0.019 0.000 2.418 73 I HA 0.649 4.818 4.170 -0.000 0.000 0.287 73 I C 0.537 176.759 176.117 0.175 0.000 1.008 73 I CA -0.381 60.962 61.300 0.071 0.000 1.104 73 I CB 2.036 40.086 38.000 0.084 0.000 1.264 73 I HN 0.722 nan 8.210 nan 0.000 0.438 74 G N 7.309 116.126 108.800 0.028 0.000 2.417 74 G HA2 0.721 4.681 3.960 -0.000 0.000 0.320 74 G HA3 0.721 4.681 3.960 -0.000 0.000 0.320 74 G C -0.700 174.076 174.900 -0.206 0.000 1.204 74 G CA -0.412 44.460 45.100 -0.381 0.000 0.923 74 G HN 0.494 nan 8.290 nan 0.000 0.466 75 I N 3.974 124.435 120.570 -0.182 0.000 2.355 75 I HA 0.377 4.547 4.170 -0.000 0.000 0.288 75 I C 0.153 176.227 176.117 -0.072 0.000 0.999 75 I CA -0.668 60.595 61.300 -0.062 0.000 1.163 75 I CB 1.397 39.415 38.000 0.030 0.000 1.316 75 I HN 0.443 nan 8.210 nan 0.000 0.454 76 I N 5.473 126.009 120.570 -0.057 0.000 2.797 76 I HA 0.743 4.913 4.170 -0.000 0.000 0.307 76 I C -2.719 173.389 176.117 -0.015 0.000 1.033 76 I CA -2.477 58.795 61.300 -0.047 0.000 1.071 76 I CB 2.290 40.253 38.000 -0.061 0.000 1.255 76 I HN 0.199 nan 8.210 nan 0.000 0.445 77 P HA 0.330 nan 4.420 nan 0.000 0.278 77 P C -1.196 176.099 177.300 -0.009 0.000 1.258 77 P CA -0.119 62.978 63.100 -0.005 0.000 0.811 77 P CB 1.174 32.868 31.700 -0.010 0.000 1.063 88 E N -0.142 120.062 120.200 0.007 0.000 2.313 88 E HA 0.502 4.852 4.350 -0.000 0.000 0.272 88 E C -0.424 176.189 176.600 0.022 0.000 1.038 88 E CA -0.252 56.151 56.400 0.004 0.000 0.863 88 E CB 1.361 31.056 29.700 -0.008 0.000 1.060 88 E HN 0.263 nan 8.360 nan 0.000 0.402 89 T N 1.933 116.500 114.554 0.022 0.000 2.767 89 T HA 0.261 4.611 4.350 -0.000 0.000 0.288 89 T C 0.083 174.811 174.700 0.046 0.000 0.963 89 T CA -0.759 61.383 62.100 0.070 0.000 1.019 89 T CB 0.600 69.473 68.868 0.008 0.000 0.923 89 T HN 0.318 nan 8.240 nan 0.000 0.468 90 V N 1.583 121.533 119.914 0.060 0.000 2.953 90 V HA 0.920 5.040 4.120 -0.000 0.000 0.304 90 V C 0.963 177.031 176.094 -0.043 0.000 1.073 90 V CA 0.138 62.376 62.300 -0.102 0.000 1.064 90 V CB 0.112 31.771 31.823 -0.273 0.000 1.047 90 V HN 1.226 nan 8.190 nan 0.000 0.478 91 G N 1.802 110.541 108.800 -0.102 0.000 2.562 91 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.250 91 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.250 91 G C -0.128 174.748 174.900 -0.040 0.000 1.269 91 G CA 0.455 45.525 45.100 -0.050 0.000 0.919 91 G HN 1.504 nan 8.290 nan 0.000 0.574 92 E N -0.398 119.745 120.200 -0.096 0.000 2.257 92 E HA 0.453 4.803 4.350 -0.000 0.000 0.278 92 E C 0.114 176.718 176.600 0.006 0.000 1.049 92 E CA -0.607 55.793 56.400 -0.001 0.000 0.876 92 E CB 0.674 30.423 29.700 0.081 0.000 1.035 92 E HN 0.532 nan 8.360 nan 0.000 0.419 93 V N 5.651 125.569 119.914 0.008 0.000 2.532 93 V HA 0.459 4.579 4.120 -0.000 0.000 0.295 93 V C 0.036 176.126 176.094 -0.007 0.000 1.041 93 V CA -0.660 61.634 62.300 -0.010 0.000 0.926 93 V CB 1.547 33.362 31.823 -0.013 0.000 0.992 93 V HN 0.696 nan 8.190 nan 0.000 0.457 94 R N 2.761 123.250 120.500 -0.019 0.000 2.483 94 R HA 0.722 5.062 4.340 -0.000 0.000 0.303 94 R C -0.769 175.526 176.300 -0.007 0.000 0.987 94 R CA -0.475 55.621 56.100 -0.006 0.000 0.881 94 R CB 2.121 32.422 30.300 0.001 0.000 1.177 94 R HN 0.803 nan 8.270 nan 0.000 0.451 95 A N 3.348 126.168 122.820 -0.000 0.000 2.260 95 A HA 0.596 4.916 4.320 -0.000 0.000 0.314 95 A C 0.210 177.803 177.584 0.014 0.000 1.257 95 A CA -0.603 51.434 52.037 0.001 0.000 0.871 95 A CB 0.743 19.742 19.000 -0.002 0.000 1.166 95 A HN 0.528 nan 8.150 nan 0.000 0.522 96 V N -0.360 119.566 119.914 0.020 0.000 3.103 96 V HA 0.841 4.961 4.120 -0.000 0.000 0.318 96 V C 1.274 177.384 176.094 0.026 0.000 1.114 96 V CA -0.148 62.172 62.300 0.034 0.000 1.020 96 V CB 0.783 32.640 31.823 0.056 0.000 1.085 96 V HN 1.336 nan 8.190 nan 0.000 0.446 97 A N 1.592 124.431 122.820 0.032 0.000 1.852 97 A HA -0.059 4.261 4.320 -0.000 0.000 0.217 97 A C 0.827 178.416 177.584 0.009 0.000 1.215 97 A CA 2.597 54.647 52.037 0.022 0.000 0.641 97 A CB -1.089 17.929 19.000 0.030 0.000 0.838 97 A HN 1.345 nan 8.150 nan 0.000 0.450 101 Q N 1.710 121.629 119.800 0.199 0.000 2.170 101 Q HA -0.094 4.246 4.340 -0.000 0.000 0.203 101 Q C 2.070 178.154 176.000 0.140 0.000 0.976 101 Q CA 1.274 57.164 55.803 0.145 0.000 0.858 101 Q CB -0.063 28.736 28.738 0.101 0.000 0.907 101 Q HN 0.414 nan 8.270 nan 0.000 0.433 102 R N 1.139 121.711 120.500 0.121 0.000 2.073 102 R HA -0.108 4.232 4.340 -0.000 0.000 0.234 102 R C 1.976 178.365 176.300 0.150 0.000 1.134 102 R CA 1.398 57.564 56.100 0.111 0.000 0.952 102 R CB 0.091 30.434 30.300 0.071 0.000 0.850 102 R HN 0.094 nan 8.270 nan 0.000 0.433 103 K N -0.222 120.266 120.400 0.147 0.000 2.155 103 K HA -0.036 4.284 4.320 -0.000 0.000 0.203 103 K C 2.046 178.803 176.600 0.260 0.000 1.052 103 K CA 0.975 57.354 56.287 0.153 0.000 0.948 103 K CB -0.003 32.517 32.500 0.033 0.000 0.728 103 K HN 0.239 nan 8.250 nan 0.000 0.448 104 A N 1.824 124.800 122.820 0.261 0.000 1.845 104 A HA -0.120 4.200 4.320 -0.000 0.000 0.215 104 A C 1.068 178.770 177.584 0.196 0.000 1.195 104 A CA 1.098 53.289 52.037 0.258 0.000 0.616 104 A CB -0.266 18.834 19.000 0.167 0.000 0.832 104 A HN 0.144 nan 8.150 nan 0.000 0.443 108 K N 0.047 120.467 120.400 0.033 0.000 2.444 108 K HA 0.071 4.391 4.320 -0.000 0.000 0.193 108 K C 0.273 176.574 176.600 -0.498 0.000 1.024 108 K CA 0.565 56.703 56.287 -0.249 0.000 1.077 108 K CB -0.076 32.190 32.500 -0.391 0.000 0.833 108 K HN 0.609 nan 8.250 nan 0.000 0.517 109 H N -1.270 117.850 119.070 0.083 0.000 2.916 109 H HA 0.267 4.823 4.556 0.001 0.000 0.262 109 H C -0.400 174.914 175.328 -0.024 0.000 1.178 109 H CA -0.233 55.837 56.048 0.036 0.000 1.090 109 H CB 1.022 30.812 29.762 0.047 0.000 1.657 109 H HN -0.064 nan 8.280 nan 0.000 0.601 110 S N 0.340 116.020 115.700 -0.032 0.000 2.648 110 S HA 0.260 4.730 4.470 -0.000 0.000 0.305 110 S C 0.406 174.859 174.600 -0.245 0.000 1.094 110 S CA -0.711 57.347 58.200 -0.237 0.000 0.983 110 S CB 2.120 64.960 63.200 -0.600 0.000 1.101 110 S HN 0.200 nan 8.310 nan 0.000 0.514 111 D N 0.793 121.036 120.400 -0.262 0.000 2.501 111 D HA 0.528 5.168 4.640 -0.000 0.000 0.224 111 D C -0.086 176.036 176.300 -0.297 0.000 1.202 111 D CA 0.261 54.203 54.000 -0.097 0.000 0.829 111 D CB 0.804 41.711 40.800 0.178 0.000 1.023 111 D HN 0.583 nan 8.370 nan 0.000 0.499 112 A N 0.110 122.557 122.820 -0.621 0.000 2.555 112 A HA 0.499 4.819 4.320 -0.000 0.000 0.299 112 A C -2.061 174.998 177.584 -0.874 0.000 0.962 112 A CA -0.834 50.851 52.037 -0.587 0.000 0.646 112 A CB 0.255 18.686 19.000 -0.948 0.000 1.327 112 A HN 0.009 nan 8.150 nan 0.000 0.428 113 F N 0.451 120.254 119.950 -0.245 0.000 2.539 113 F HA 0.725 5.253 4.527 0.002 0.000 0.318 113 F C -0.029 175.648 175.800 -0.204 0.000 1.135 113 F CA -0.379 57.456 58.000 -0.275 0.000 0.915 113 F CB 2.087 41.003 39.000 -0.141 0.000 1.176 113 F HN 0.455 nan 8.300 nan 0.000 0.440 114 I N 2.812 123.307 120.570 -0.125 0.000 2.465 114 I HA 0.710 4.879 4.170 -0.000 0.000 0.291 114 I C -0.559 175.560 176.117 0.003 0.000 1.014 114 I CA -0.905 60.364 61.300 -0.051 0.000 1.093 114 I CB 2.012 39.960 38.000 -0.087 0.000 1.267 114 I HN 0.688 nan 8.210 nan 0.000 0.431 115 A N 7.088 129.958 122.820 0.085 0.000 2.330 115 A HA 0.840 5.160 4.320 -0.000 0.000 0.327 115 A C -0.746 176.929 177.584 0.151 0.000 1.155 115 A CA -0.457 51.680 52.037 0.167 0.000 0.803 115 A CB 0.973 20.078 19.000 0.175 0.000 1.208 115 A HN 0.674 nan 8.150 nan 0.000 0.477 116 L N 1.906 123.230 121.223 0.169 0.000 2.376 116 L HA 0.432 4.772 4.340 -0.000 0.000 0.267 116 L C -2.148 174.812 176.870 0.151 0.000 1.035 116 L CA -2.352 52.565 54.840 0.129 0.000 0.800 116 L CB 1.489 43.569 42.059 0.034 0.000 1.290 116 L HN 0.401 nan 8.230 nan 0.000 0.462 117 P HA 0.104 nan 4.420 nan 0.000 0.264 117 P C -0.558 176.421 177.300 -0.535 0.000 1.193 117 P CA 0.307 62.889 63.100 -0.863 0.000 0.763 117 P CB 0.599 31.249 31.700 -1.750 0.000 0.810 118 G N 1.420 110.049 108.800 -0.285 0.000 2.663 118 G HA2 0.622 4.581 3.960 -0.000 0.000 0.299 118 G HA3 0.622 4.581 3.960 -0.000 0.000 0.299 118 G C -0.642 174.287 174.900 0.049 0.000 1.372 118 G CA -0.319 44.739 45.100 -0.071 0.000 0.781 118 G HN 0.573 nan 8.290 nan 0.000 0.491 119 G N -1.750 107.068 108.800 0.030 0.000 2.782 119 G HA2 0.428 4.388 3.960 -0.000 0.000 0.201 119 G HA3 0.428 4.388 3.960 -0.000 0.000 0.201 119 G C 0.577 175.504 174.900 0.045 0.000 1.374 119 G CA -0.205 44.883 45.100 -0.019 0.000 1.039 119 G HN 0.406 nan 8.290 nan 0.000 0.576 120 Y N 1.012 121.320 120.300 0.014 0.000 2.181 120 Y HA -0.152 4.398 4.550 -0.000 0.000 0.284 120 Y C 2.931 178.813 175.900 -0.029 0.000 1.179 120 Y CA 1.330 59.423 58.100 -0.011 0.000 1.179 120 Y CB -0.934 37.511 38.460 -0.025 0.000 0.973 120 Y HN 0.429 nan 8.280 nan 0.000 0.519 121 G N -0.910 107.975 108.800 0.142 0.000 2.511 121 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.216 121 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.216 121 G C 1.818 176.699 174.900 -0.032 0.000 1.218 121 G CA 1.834 46.957 45.100 0.039 0.000 0.788 121 G HN 0.359 nan 8.290 nan 0.000 0.560 122 T N 1.340 115.903 114.554 0.014 0.000 2.720 122 T HA -0.096 4.254 4.350 -0.000 0.000 0.268 122 T C 2.394 177.067 174.700 -0.045 0.000 1.037 122 T CA 1.106 63.203 62.100 -0.005 0.000 1.144 122 T CB -0.245 68.713 68.868 0.149 0.000 0.864 122 T HN 0.032 nan 8.240 nan 0.000 0.444 123 L N 1.451 122.704 121.223 0.049 0.000 1.944 123 L HA -0.151 4.189 4.340 -0.000 0.000 0.218 123 L C 2.647 179.472 176.870 -0.075 0.000 1.075 123 L CA 1.925 56.789 54.840 0.040 0.000 0.767 123 L CB -1.051 41.075 42.059 0.111 0.000 0.890 123 L HN 0.358 nan 8.230 nan 0.000 0.434 124 E N 0.119 120.266 120.200 -0.088 0.000 2.065 124 E HA -0.307 4.043 4.350 -0.000 0.000 0.201 124 E C 1.959 178.384 176.600 -0.292 0.000 1.016 124 E CA 2.155 58.460 56.400 -0.158 0.000 0.818 124 E CB -0.170 29.450 29.700 -0.134 0.000 0.749 124 E HN 0.641 nan 8.360 nan 0.000 0.453 125 E N 0.309 120.261 120.200 -0.414 0.000 2.058 125 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 125 E C 2.245 178.420 176.600 -0.709 0.000 0.997 125 E CA 1.241 57.216 56.400 -0.709 0.000 0.801 125 E CB -0.258 28.738 29.700 -1.173 0.000 0.746 125 E HN 0.230 nan 8.360 nan 0.000 0.450 126 L N 0.766 121.675 121.223 -0.523 0.000 2.131 126 L HA -0.136 4.204 4.340 -0.000 0.000 0.210 126 L C 1.884 178.647 176.870 -0.179 0.000 1.092 126 L CA 1.477 56.207 54.840 -0.184 0.000 0.759 126 L CB -0.095 41.946 42.059 -0.030 0.000 0.903 126 L HN 0.113 nan 8.230 nan 0.000 0.435 127 L N -1.084 120.012 121.223 -0.212 0.000 2.162 127 L HA -0.088 4.252 4.340 -0.000 0.000 0.205 127 L C 2.490 179.196 176.870 -0.273 0.000 1.086 127 L CA 1.046 55.781 54.840 -0.175 0.000 0.778 127 L CB -0.318 41.669 42.059 -0.119 0.000 0.928 127 L HN 0.353 nan 8.230 nan 0.000 0.446 128 E N 0.174 120.114 120.200 -0.434 0.000 2.072 128 E HA -0.199 4.151 4.350 -0.000 0.000 0.191 128 E C 2.156 178.196 176.600 -0.934 0.000 0.985 128 E CA 1.758 57.732 56.400 -0.710 0.000 0.801 128 E CB 0.147 29.305 29.700 -0.903 0.000 0.750 128 E HN 0.386 nan 8.360 nan 0.000 0.452 129 V N -0.431 119.043 119.914 -0.733 0.000 2.343 129 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 129 V C 2.319 178.363 176.094 -0.084 0.000 1.051 129 V CA 1.585 63.600 62.300 -0.475 0.000 1.036 129 V CB -0.739 30.733 31.823 -0.584 0.000 0.654 129 V HN 0.236 nan 8.190 nan 0.000 0.451 130 I N 0.995 121.494 120.570 -0.120 0.000 2.226 130 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 130 I C 2.776 178.880 176.117 -0.023 0.000 1.100 130 I CA 2.136 63.415 61.300 -0.034 0.000 1.374 130 I CB -0.673 37.302 38.000 -0.042 0.000 1.057 130 I HN 0.332 nan 8.210 nan 0.000 0.413 131 T N -0.297 114.221 114.554 -0.061 0.000 2.746 131 T HA -0.189 4.161 4.350 -0.000 0.000 0.267 131 T C 1.455 176.250 174.700 0.158 0.000 1.039 131 T CA 1.240 63.347 62.100 0.013 0.000 1.142 131 T CB -0.294 68.560 68.868 -0.024 0.000 0.866 131 T HN 0.329 nan 8.240 nan 0.000 0.444 132 W N 1.497 122.778 121.300 -0.031 0.000 2.358 132 W HA 0.185 4.843 4.660 -0.004 0.000 0.303 132 W C 2.845 179.267 176.519 -0.162 0.000 1.208 132 W CA 0.025 57.362 57.345 -0.013 0.000 1.274 132 W CB -1.427 28.106 29.460 0.121 0.000 1.138 132 W HN 0.285 nan 8.180 nan 0.000 0.515 133 A N -0.372 122.377 122.820 -0.120 0.000 2.015 133 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 133 A C 2.021 179.512 177.584 -0.155 0.000 1.163 133 A CA 1.754 53.517 52.037 -0.456 0.000 0.646 133 A CB -0.760 17.999 19.000 -0.401 0.000 0.806 133 A HN 0.422 nan 8.150 nan 0.000 0.448 134 Q N -0.540 119.231 119.800 -0.048 0.000 2.187 134 Q HA 0.048 4.388 4.340 -0.000 0.000 0.199 134 Q C 1.592 177.590 176.000 -0.003 0.000 0.957 134 Q CA 0.800 56.593 55.803 -0.017 0.000 0.857 134 Q CB -0.086 28.654 28.738 0.005 0.000 0.929 134 Q HN 0.668 nan 8.270 nan 0.000 0.453 135 L N -1.038 120.198 121.223 0.021 0.000 2.554 135 L HA 0.151 4.490 4.340 -0.000 0.000 0.226 135 L C 1.346 178.211 176.870 -0.008 0.000 1.137 135 L CA 0.657 55.510 54.840 0.021 0.000 0.863 135 L CB 0.190 42.283 42.059 0.057 0.000 0.985 135 L HN 0.547 nan 8.230 nan 0.000 0.451 136 G N -0.324 108.458 108.800 -0.030 0.000 2.232 136 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.226 136 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.226 136 G C 0.884 175.761 174.900 -0.038 0.000 0.996 136 G CA 0.144 45.221 45.100 -0.037 0.000 0.626 136 G HN 0.091 nan 8.290 nan 0.000 0.509 137 I N 1.893 122.439 120.570 -0.040 0.000 2.236 137 I HA 0.008 4.177 4.170 -0.000 0.000 0.249 137 I C 1.252 177.410 176.117 0.068 0.000 1.102 137 I CA 2.512 63.783 61.300 -0.048 0.000 1.365 137 I CB -1.626 36.276 38.000 -0.164 0.000 1.051 137 I HN 0.846 nan 8.210 nan 0.000 0.420 138 H N -2.762 116.339 119.070 0.053 0.000 3.017 138 H HA 0.536 5.093 4.556 0.001 0.000 0.346 138 H C -1.050 174.342 175.328 0.106 0.000 1.286 138 H CA -0.936 55.167 56.048 0.091 0.000 1.120 138 H CB 1.078 30.933 29.762 0.156 0.000 1.860 138 H HN -0.138 nan 8.280 nan 0.000 0.542 139 D N -0.053 120.445 120.400 0.164 0.000 2.819 139 D HA 0.214 4.854 4.640 -0.000 0.000 0.326 139 D C -0.852 175.613 176.300 0.275 0.000 1.408 139 D CA -0.368 53.683 54.000 0.086 0.000 0.811 139 D CB 0.210 41.052 40.800 0.070 0.000 1.148 139 D HN 0.431 nan 8.370 nan 0.000 0.457 140 K N 1.111 121.895 120.400 0.640 0.000 2.270 140 K HA 0.357 4.677 4.320 -0.000 0.000 0.276 140 K C -2.381 174.457 176.600 0.397 0.000 1.023 140 K CA -1.531 55.046 56.287 0.482 0.000 0.955 140 K CB 0.784 33.566 32.500 0.471 0.000 0.975 140 K HN 0.082 nan 8.250 nan 0.000 0.471 141 P HA 0.036 nan 4.420 nan 0.000 0.269 141 P C -1.087 176.320 177.300 0.178 0.000 1.215 141 P CA -0.329 62.883 63.100 0.186 0.000 0.780 141 P CB 0.670 32.470 31.700 0.167 0.000 0.898 142 V N 1.811 121.815 119.914 0.149 0.000 2.588 142 V HA 0.779 4.899 4.120 -0.000 0.000 0.304 142 V C 0.436 176.572 176.094 0.070 0.000 1.042 142 V CA -0.388 61.996 62.300 0.140 0.000 0.877 142 V CB 1.891 33.799 31.823 0.141 0.000 0.996 142 V HN 0.763 nan 8.190 nan 0.000 0.425 143 G N 3.444 112.271 108.800 0.045 0.000 2.563 143 G HA2 0.750 4.709 3.960 -0.000 0.000 0.302 143 G HA3 0.750 4.709 3.960 -0.000 0.000 0.302 143 G C -1.654 173.244 174.900 -0.003 0.000 1.301 143 G CA -0.669 44.442 45.100 0.018 0.000 0.965 143 G HN 0.578 nan 8.290 nan 0.000 0.480 144 L N 1.562 122.774 121.223 -0.019 0.000 2.325 144 L HA 0.374 4.714 4.340 -0.000 0.000 0.281 144 L C -0.750 176.148 176.870 0.046 0.000 1.004 144 L CA -0.973 53.834 54.840 -0.055 0.000 0.823 144 L CB 2.023 43.986 42.059 -0.160 0.000 1.236 144 L HN 0.340 nan 8.230 nan 0.000 0.415 145 L N 4.725 126.010 121.223 0.104 0.000 2.352 145 L HA 0.288 4.628 4.340 -0.000 0.000 0.272 145 L C 0.037 177.042 176.870 0.225 0.000 1.109 145 L CA -0.028 54.891 54.840 0.131 0.000 0.952 145 L CB -0.023 42.095 42.059 0.098 0.000 1.314 145 L HN 0.445 nan 8.230 nan 0.000 0.427 146 N N 3.723 122.562 118.700 0.231 0.000 2.968 146 N HA 0.137 4.877 4.740 -0.000 0.000 0.271 146 N C -1.058 174.582 175.510 0.217 0.000 1.174 146 N CA -0.199 53.030 53.050 0.298 0.000 1.096 146 N CB 0.127 38.772 38.487 0.263 0.000 1.403 146 N HN 0.316 nan 8.380 nan 0.000 0.522 147 V N 2.648 122.690 119.914 0.214 0.000 2.498 147 V HA 0.159 4.278 4.120 -0.000 0.000 0.279 147 V C 0.625 176.914 176.094 0.326 0.000 1.048 147 V CA -0.510 61.930 62.300 0.234 0.000 0.967 147 V CB 0.990 32.970 31.823 0.263 0.000 0.988 147 V HN 0.680 nan 8.190 nan 0.000 0.473 148 D N 3.399 123.931 120.400 0.221 0.000 3.059 148 D HA -0.234 4.406 4.640 -0.000 0.000 0.220 148 D C 1.187 177.604 176.300 0.195 0.000 1.169 148 D CA 1.157 55.269 54.000 0.186 0.000 0.902 148 D CB -1.083 39.819 40.800 0.170 0.000 1.116 148 D HN 1.457 nan 8.370 nan 0.000 0.417 149 G N -0.281 108.632 108.800 0.188 0.000 2.136 149 G HA2 -0.461 3.499 3.960 -0.000 0.000 0.242 149 G HA3 -0.461 3.499 3.960 -0.000 0.000 0.242 149 G C 0.534 175.518 174.900 0.139 0.000 0.989 149 G CA 0.903 46.092 45.100 0.147 0.000 0.682 149 G HN 0.485 nan 8.290 nan 0.000 0.522 150 Y N 0.264 120.582 120.300 0.030 0.000 2.069 150 Y HA -0.194 4.356 4.550 -0.000 0.000 0.278 150 Y C 2.243 178.019 175.900 -0.208 0.000 1.175 150 Y CA 2.644 60.645 58.100 -0.165 0.000 1.134 150 Y CB -0.159 38.003 38.460 -0.496 0.000 0.965 150 Y HN 0.355 nan 8.280 nan 0.000 0.498 151 Y N 0.809 121.165 120.300 0.094 0.000 2.470 151 Y HA 0.008 4.558 4.550 0.000 0.000 0.302 151 Y C 1.787 177.685 175.900 -0.004 0.000 1.194 151 Y CA -0.167 57.940 58.100 0.011 0.000 1.271 151 Y CB -0.781 37.745 38.460 0.111 0.000 1.092 151 Y HN 0.233 nan 8.280 nan 0.000 0.513 152 N N -0.158 118.605 118.700 0.105 0.000 2.021 152 N HA -0.206 4.534 4.740 -0.000 0.000 0.198 152 N C 1.989 177.545 175.510 0.076 0.000 1.041 152 N CA 2.014 55.116 53.050 0.085 0.000 0.862 152 N CB -0.455 38.064 38.487 0.052 0.000 1.048 152 N HN 0.201 nan 8.380 nan 0.000 0.427 153 S N 0.976 116.700 115.700 0.040 0.000 2.348 153 S HA -0.096 4.374 4.470 -0.000 0.000 0.221 153 S C 1.928 176.600 174.600 0.119 0.000 1.033 153 S CA 0.623 58.856 58.200 0.056 0.000 1.010 153 S CB -0.511 62.692 63.200 0.004 0.000 0.891 153 S HN 0.251 nan 8.310 nan 0.000 0.442 154 L N 1.980 123.275 121.223 0.120 0.000 2.081 154 L HA -0.057 4.283 4.340 -0.000 0.000 0.212 154 L C 1.855 178.845 176.870 0.200 0.000 1.080 154 L CA 1.639 56.592 54.840 0.188 0.000 0.754 154 L CB -0.740 41.448 42.059 0.215 0.000 0.893 154 L HN 0.316 nan 8.230 nan 0.000 0.433 155 L N -1.629 119.684 121.223 0.151 0.000 2.291 155 L HA -0.107 4.233 4.340 -0.000 0.000 0.214 155 L C 2.224 179.144 176.870 0.084 0.000 1.120 155 L CA 0.922 55.824 54.840 0.104 0.000 0.799 155 L CB -0.372 41.745 42.059 0.097 0.000 0.925 155 L HN 0.241 nan 8.230 nan 0.000 0.446 156 S N -0.632 115.130 115.700 0.103 0.000 2.439 156 S HA -0.062 4.408 4.470 -0.000 0.000 0.224 156 S C 1.655 176.311 174.600 0.093 0.000 1.029 156 S CA 0.240 58.488 58.200 0.080 0.000 0.946 156 S CB -0.114 63.133 63.200 0.078 0.000 0.797 156 S HN 0.361 nan 8.310 nan 0.000 0.504 157 F N 3.239 123.201 119.950 0.020 0.000 2.126 157 F HA -0.121 4.406 4.527 0.000 0.000 0.299 157 F C 1.691 177.505 175.800 0.023 0.000 1.096 157 F CA 1.095 59.106 58.000 0.019 0.000 1.255 157 F CB -0.365 38.643 39.000 0.012 0.000 0.997 157 F HN 0.069 nan 8.300 nan 0.000 0.479 158 I N 0.792 121.256 120.570 -0.176 0.000 2.208 158 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 158 I C 2.076 178.064 176.117 -0.215 0.000 1.097 158 I CA 1.434 62.583 61.300 -0.251 0.000 1.363 158 I CB -1.521 36.441 38.000 -0.063 0.000 1.051 158 I HN 0.179 nan 8.210 nan 0.000 0.413 159 D N 0.763 121.095 120.400 -0.113 0.000 2.117 159 D HA -0.204 4.435 4.640 -0.000 0.000 0.197 159 D C 2.123 178.361 176.300 -0.102 0.000 0.987 159 D CA 1.119 55.073 54.000 -0.077 0.000 0.829 159 D CB -0.097 40.688 40.800 -0.026 0.000 0.961 159 D HN 0.167 nan 8.370 nan 0.000 0.460 160 K N 1.289 121.613 120.400 -0.128 0.000 2.152 160 K HA -0.069 4.251 4.320 -0.000 0.000 0.206 160 K C 1.726 178.231 176.600 -0.159 0.000 1.048 160 K CA 1.396 57.620 56.287 -0.104 0.000 0.933 160 K CB -0.368 32.101 32.500 -0.050 0.000 0.721 160 K HN 0.031 nan 8.250 nan 0.000 0.447 161 A N -0.290 122.326 122.820 -0.340 0.000 1.970 161 A HA 0.001 4.321 4.320 -0.000 0.000 0.216 161 A C 2.092 179.627 177.584 -0.083 0.000 1.170 161 A CA 1.334 53.225 52.037 -0.243 0.000 0.645 161 A CB -0.261 18.469 19.000 -0.449 0.000 0.816 161 A HN 0.118 nan 8.150 nan 0.000 0.447 162 V N 0.062 119.917 119.914 -0.098 0.000 2.951 162 V HA -0.108 4.011 4.120 -0.000 0.000 0.255 162 V C 2.411 178.475 176.094 -0.051 0.000 1.088 162 V CA 1.710 63.975 62.300 -0.058 0.000 1.109 162 V CB -0.306 31.486 31.823 -0.051 0.000 0.724 162 V HN 0.670 nan 8.190 nan 0.000 0.471 163 E N 0.677 120.848 120.200 -0.048 0.000 2.042 163 E HA -0.155 4.195 4.350 -0.000 0.000 0.189 163 E C 1.997 178.569 176.600 -0.047 0.000 0.974 163 E CA 0.866 57.243 56.400 -0.038 0.000 0.806 163 E CB 0.054 29.739 29.700 -0.024 0.000 0.769 163 E HN 0.518 nan 8.360 nan 0.000 0.451 164 E N -0.208 119.975 120.200 -0.028 0.000 2.338 164 E HA -0.073 4.277 4.350 -0.000 0.000 0.197 164 E C 1.051 177.521 176.600 -0.217 0.000 1.007 164 E CA 0.994 57.367 56.400 -0.045 0.000 0.849 164 E CB 0.083 29.841 29.700 0.097 0.000 0.774 164 E HN 0.514 nan 8.360 nan 0.000 0.506 165 G N 0.027 108.692 108.800 -0.226 0.000 2.143 165 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.175 165 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.175 165 G C 0.458 175.068 174.900 -0.484 0.000 1.004 165 G CA -0.017 44.872 45.100 -0.352 0.000 0.671 165 G HN 0.225 nan 8.290 nan 0.000 0.512 166 F N 0.213 120.133 119.950 -0.051 0.000 2.717 166 F HA 0.527 5.053 4.527 -0.002 0.000 0.295 166 F C 1.295 177.064 175.800 -0.051 0.000 1.117 166 F CA -0.002 57.971 58.000 -0.046 0.000 1.361 166 F CB 0.575 39.547 39.000 -0.047 0.000 1.112 166 F HN 0.126 nan 8.300 nan 0.000 0.594 167 I N 0.095 120.707 120.570 0.071 0.000 2.466 167 I HA 0.218 4.388 4.170 -0.000 0.000 0.289 167 I C -0.033 176.077 176.117 -0.011 0.000 1.026 167 I CA -1.001 60.312 61.300 0.022 0.000 1.078 167 I CB 1.877 39.872 38.000 -0.009 0.000 1.249 167 I HN -0.127 nan 8.210 nan 0.000 0.429 168 S N 5.172 120.865 115.700 -0.011 0.000 2.592 168 S HA 0.315 4.784 4.470 -0.000 0.000 0.271 168 S C -1.991 172.598 174.600 -0.018 0.000 1.326 168 S CA -0.949 57.240 58.200 -0.019 0.000 1.024 168 S CB 1.158 64.349 63.200 -0.015 0.000 0.921 168 S HN 0.382 nan 8.310 nan 0.000 0.527 169 P HA -0.067 nan 4.420 nan 0.000 0.217 169 P C 1.374 178.669 177.300 -0.010 0.000 1.148 169 P CA 1.328 64.418 63.100 -0.016 0.000 0.828 169 P CB -0.200 31.491 31.700 -0.015 0.000 0.783 170 T N -0.800 113.749 114.554 -0.008 0.000 2.737 170 T HA -0.092 4.258 4.350 -0.000 0.000 0.265 170 T C 1.892 176.590 174.700 -0.003 0.000 1.038 170 T CA 1.573 63.670 62.100 -0.004 0.000 1.144 170 T CB -0.892 67.974 68.868 -0.004 0.000 0.866 170 T HN 0.039 nan 8.240 nan 0.000 0.434 171 A N 1.790 124.607 122.820 -0.005 0.000 1.972 171 A HA -0.077 4.243 4.320 -0.000 0.000 0.219 171 A C 2.207 179.788 177.584 -0.005 0.000 1.169 171 A CA 1.842 53.876 52.037 -0.005 0.000 0.635 171 A CB -0.520 18.478 19.000 -0.003 0.000 0.810 171 A HN 0.342 nan 8.150 nan 0.000 0.446 172 R N 0.584 121.079 120.500 -0.009 0.000 2.105 172 R HA -0.138 4.202 4.340 -0.000 0.000 0.239 172 R C 1.497 177.796 176.300 -0.002 0.000 1.135 172 R CA 1.914 58.007 56.100 -0.011 0.000 0.967 172 R CB -0.483 29.807 30.300 -0.017 0.000 0.861 172 R HN 0.452 nan 8.270 nan 0.000 0.442 173 E N 0.426 120.627 120.200 0.003 0.000 2.333 173 E HA -0.136 4.214 4.350 -0.000 0.000 0.198 173 E C 1.936 178.547 176.600 0.018 0.000 1.007 173 E CA 0.920 57.327 56.400 0.011 0.000 0.845 173 E CB -0.236 29.471 29.700 0.012 0.000 0.766 173 E HN 0.505 nan 8.360 nan 0.000 0.507 174 I N 0.900 121.478 120.570 0.014 0.000 2.315 174 I HA -0.224 3.946 4.170 -0.000 0.000 0.251 174 I C 1.093 177.227 176.117 0.030 0.000 1.125 174 I CA 0.798 62.111 61.300 0.022 0.000 1.392 174 I CB -0.152 37.854 38.000 0.010 0.000 1.065 174 I HN -0.037 nan 8.210 nan 0.000 0.424 175 I N 1.831 122.411 120.570 0.016 0.000 2.329 175 I HA 0.063 4.233 4.170 -0.000 0.000 0.295 175 I C -0.214 175.913 176.117 0.016 0.000 1.109 175 I CA -0.207 61.100 61.300 0.011 0.000 1.297 175 I CB 0.281 38.276 38.000 -0.007 0.000 1.433 175 I HN -0.204 nan 8.210 nan 0.000 0.509 176 V N 5.420 125.349 119.914 0.026 0.000 2.607 176 V HA 0.356 4.476 4.120 -0.000 0.000 0.289 176 V C 0.307 176.415 176.094 0.024 0.000 1.053 176 V CA -0.040 62.279 62.300 0.032 0.000 0.996 176 V CB 1.592 33.442 31.823 0.046 0.000 0.995 176 V HN 0.771 nan 8.190 nan 0.000 0.476 177 S N 2.400 118.119 115.700 0.032 0.000 2.569 177 S HA 0.932 5.402 4.470 -0.000 0.000 0.280 177 S C -0.821 173.809 174.600 0.050 0.000 1.111 177 S CA 0.192 58.414 58.200 0.038 0.000 0.887 177 S CB 1.838 65.062 63.200 0.040 0.000 1.095 177 S HN 1.378 nan 8.310 nan 0.000 0.476 178 A N 3.169 126.027 122.820 0.062 0.000 2.608 178 A HA 0.777 5.097 4.320 -0.000 0.000 0.292 178 A C -2.723 174.909 177.584 0.080 0.000 1.066 178 A CA -1.035 51.040 52.037 0.064 0.000 0.676 178 A CB 1.160 20.193 19.000 0.054 0.000 1.277 178 A HN 0.529 nan 8.150 nan 0.000 0.413 179 P HA 0.086 nan 4.420 nan 0.000 0.240 179 P C 0.509 177.857 177.300 0.080 0.000 1.190 179 P CA 1.319 64.472 63.100 0.087 0.000 0.781 179 P CB 0.258 32.003 31.700 0.076 0.000 0.931 180 T N -5.411 109.182 114.554 0.065 0.000 2.903 180 T HA 0.680 5.030 4.350 -0.000 0.000 0.299 180 T C 1.071 175.800 174.700 0.049 0.000 1.093 180 T CA -0.230 61.903 62.100 0.055 0.000 1.002 180 T CB 1.789 70.684 68.868 0.044 0.000 1.127 180 T HN -0.113 nan 8.240 nan 0.000 0.488 181 A N 1.526 124.371 122.820 0.042 0.000 1.902 181 A HA -0.014 4.306 4.320 -0.000 0.000 0.217 181 A C 2.236 179.839 177.584 0.032 0.000 1.181 181 A CA 1.961 54.018 52.037 0.034 0.000 0.623 181 A CB -0.866 18.149 19.000 0.025 0.000 0.818 181 A HN 0.974 nan 8.150 nan 0.000 0.443 182 K N -0.094 120.324 120.400 0.030 0.000 1.991 182 K HA -0.219 4.101 4.320 -0.000 0.000 0.212 182 K C 1.923 178.544 176.600 0.035 0.000 1.049 182 K CA 1.900 58.205 56.287 0.029 0.000 0.932 182 K CB -0.247 32.268 32.500 0.025 0.000 0.717 182 K HN 0.621 nan 8.250 nan 0.000 0.441 183 E N 0.609 120.831 120.200 0.036 0.000 2.072 183 E HA -0.201 4.149 4.350 -0.000 0.000 0.191 183 E C 2.053 178.680 176.600 0.044 0.000 0.985 183 E CA 0.969 57.392 56.400 0.039 0.000 0.801 183 E CB -0.147 29.576 29.700 0.038 0.000 0.750 183 E HN 0.193 nan 8.360 nan 0.000 0.452 184 L N 0.883 122.133 121.223 0.045 0.000 2.013 184 L HA -0.201 4.139 4.340 -0.000 0.000 0.212 184 L C 2.222 179.123 176.870 0.051 0.000 1.073 184 L CA 1.573 56.441 54.840 0.047 0.000 0.753 184 L CB -0.360 41.725 42.059 0.043 0.000 0.890 184 L HN -0.030 nan 8.230 nan 0.000 0.432 185 V N -0.458 119.486 119.914 0.051 0.000 2.515 185 V HA -0.255 3.865 4.120 -0.000 0.000 0.250 185 V C 2.572 178.721 176.094 0.093 0.000 1.058 185 V CA 1.758 64.102 62.300 0.074 0.000 1.064 185 V CB -0.767 31.097 31.823 0.069 0.000 0.675 185 V HN 0.517 nan 8.190 nan 0.000 0.461 186 K N 0.359 120.799 120.400 0.067 0.000 2.152 186 K HA -0.220 4.099 4.320 -0.000 0.000 0.206 186 K C 2.140 178.780 176.600 0.066 0.000 1.048 186 K CA 1.497 57.819 56.287 0.059 0.000 0.933 186 K CB -0.031 32.495 32.500 0.043 0.000 0.721 186 K HN 0.437 nan 8.250 nan 0.000 0.447 187 K N 0.239 120.681 120.400 0.070 0.000 2.076 187 K HA -0.015 4.305 4.320 -0.000 0.000 0.204 187 K C 2.103 178.764 176.600 0.101 0.000 1.051 187 K CA 0.851 57.181 56.287 0.071 0.000 0.949 187 K CB -0.006 32.530 32.500 0.060 0.000 0.726 187 K HN 0.117 nan 8.250 nan 0.000 0.443 188 L N 1.364 122.667 121.223 0.133 0.000 2.083 188 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 188 L C 2.200 179.258 176.870 0.313 0.000 1.083 188 L CA 1.155 56.121 54.840 0.210 0.000 0.752 188 L CB -0.389 41.775 42.059 0.174 0.000 0.899 188 L HN 0.194 nan 8.230 nan 0.000 0.433 189 E N -0.068 120.284 120.200 0.253 0.000 2.268 189 E HA -0.082 4.268 4.350 -0.000 0.000 0.195 189 E C 0.155 176.772 176.600 0.029 0.000 0.995 189 E CA 0.387 56.842 56.400 0.091 0.000 0.836 189 E CB 0.106 29.832 29.700 0.044 0.000 0.763 189 E HN 0.365 nan 8.360 nan 0.000 0.491 190 E N 0.000 120.237 120.200 0.062 0.000 2.725 190 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 190 E CA 0.000 56.424 56.400 0.040 0.000 0.976 190 E CB 0.000 29.718 29.700 0.031 0.000 0.812 190 E HN 0.000 nan 8.360 nan 0.000 0.440