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 3e6q_1_G DATA FIRST_RESID -4 DATA SEQUENCE LYFQGXPHLV IEATANLRLE TSPGELLEQA NAALFASGQF GEADIKSRFV DATA SEQUENCE TLEAYRQGTA AVERAYLHAC LSILDGRDAA TRQALGESLC EVLAGAVAGG DATA SEQUENCE GEEGVQVSVE VREXERASYA KRVVAR 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 -4 L HA 0.000 nan 4.340 nan 0.000 0.249 -4 L C 0.000 176.815 176.870 -0.092 0.000 1.165 -4 L CA 0.000 54.804 54.840 -0.060 0.000 0.813 -4 L CB 0.000 42.027 42.059 -0.054 0.000 0.961 -3 Y N 5.180 125.596 120.300 0.194 0.000 2.360 -3 Y HA 0.797 5.348 4.550 0.002 0.000 0.337 -3 Y C -0.135 175.963 175.900 0.331 0.000 1.039 -3 Y CA -0.328 57.906 58.100 0.223 0.000 1.109 -3 Y CB 1.797 40.325 38.460 0.115 0.000 1.201 -3 Y HN 0.485 nan 8.280 nan 0.000 0.458 -2 F N -0.806 119.257 119.950 0.188 0.000 2.678 -2 F HA 0.423 4.950 4.527 0.001 0.000 0.308 -2 F C 0.060 175.950 175.800 0.150 0.000 1.118 -2 F CA -1.061 57.022 58.000 0.138 0.000 0.959 -2 F CB 1.430 40.480 39.000 0.084 0.000 1.305 -2 F HN 0.388 nan 8.300 nan 0.000 0.443 -1 Q N 2.118 121.971 119.800 0.087 0.000 2.083 -1 Q HA 0.309 4.650 4.340 0.002 0.000 0.198 -1 Q C 1.107 177.062 176.000 -0.075 0.000 0.969 -1 Q CA 1.263 57.066 55.803 -0.000 0.000 0.838 -1 Q CB -0.251 28.555 28.738 0.113 0.000 0.900 -1 Q HN 1.202 nan 8.270 nan 0.000 0.436 3 H N 0.602 119.609 119.070 -0.106 0.000 2.476 3 H HA 0.546 5.103 4.556 0.002 0.000 0.328 3 H C -0.781 174.507 175.328 -0.066 0.000 1.073 3 H CA -0.529 55.489 56.048 -0.051 0.000 1.229 3 H CB 2.619 32.382 29.762 0.001 0.000 1.432 3 H HN 0.251 nan 8.280 nan 0.000 0.477 4 L N 4.318 125.571 121.223 0.049 0.000 2.349 4 L HA 0.358 4.699 4.340 0.002 0.000 0.278 4 L C -1.264 175.622 176.870 0.027 0.000 0.996 4 L CA -0.644 54.201 54.840 0.009 0.000 0.825 4 L CB 1.496 43.540 42.059 -0.024 0.000 1.243 4 L HN 0.290 nan 8.230 nan 0.000 0.412 5 V N 6.716 126.631 119.914 0.002 0.000 2.409 5 V HA 0.501 4.622 4.120 0.002 0.000 0.291 5 V C -0.001 176.059 176.094 -0.057 0.000 1.020 5 V CA -0.410 61.885 62.300 -0.008 0.000 0.848 5 V CB 1.515 33.337 31.823 -0.000 0.000 0.990 5 V HN 0.608 nan 8.190 nan 0.000 0.430 6 I N 4.378 124.902 120.570 -0.075 0.000 2.354 6 I HA 0.492 4.663 4.170 0.002 0.000 0.292 6 I C -0.018 175.879 176.117 -0.367 0.000 0.989 6 I CA -0.341 60.866 61.300 -0.154 0.000 1.188 6 I CB 1.649 39.632 38.000 -0.028 0.000 1.342 6 I HN 0.605 nan 8.210 nan 0.000 0.457 7 E N 5.164 125.197 120.200 -0.279 0.000 2.210 7 E HA 0.738 5.089 4.350 0.002 0.000 0.266 7 E C -1.041 175.370 176.600 -0.315 0.000 0.883 7 E CA -0.808 55.404 56.400 -0.313 0.000 0.761 7 E CB 2.443 32.112 29.700 -0.052 0.000 1.156 7 E HN 0.671 nan 8.360 nan 0.000 0.412 8 A N 2.025 124.571 122.820 -0.457 0.000 2.356 8 A HA 0.521 4.842 4.320 0.002 0.000 0.310 8 A C -0.033 177.317 177.584 -0.391 0.000 1.075 8 A CA -0.873 50.974 52.037 -0.316 0.000 0.746 8 A CB 1.033 19.964 19.000 -0.114 0.000 1.221 8 A HN 0.609 nan 8.150 nan 0.000 0.443 9 T N 0.073 114.250 114.554 -0.628 0.000 2.926 9 T HA 0.422 4.773 4.350 0.002 0.000 0.307 9 T C 1.320 175.700 174.700 -0.533 0.000 1.059 9 T CA 0.115 61.641 62.100 -0.958 0.000 1.122 9 T CB 1.206 69.096 68.868 -1.630 0.000 0.972 9 T HN 1.403 nan 8.240 nan 0.000 0.545 10 A N 2.640 125.240 122.820 -0.367 0.000 2.070 10 A HA -0.101 4.220 4.320 0.002 0.000 0.220 10 A C 2.147 179.711 177.584 -0.033 0.000 1.159 10 A CA 1.284 53.286 52.037 -0.058 0.000 0.656 10 A CB -0.805 18.257 19.000 0.103 0.000 0.800 10 A HN 0.961 nan 8.150 nan 0.000 0.453 11 N N -0.422 118.233 118.700 -0.076 0.000 2.398 11 N HA 0.065 4.806 4.740 0.002 0.000 0.188 11 N C 0.194 175.676 175.510 -0.047 0.000 1.122 11 N CA -0.137 52.910 53.050 -0.005 0.000 0.866 11 N CB -0.550 37.988 38.487 0.086 0.000 0.970 11 N HN 0.341 nan 8.380 nan 0.000 0.462 12 L N 1.636 122.798 121.223 -0.102 0.000 2.416 12 L HA 0.232 4.573 4.340 0.002 0.000 0.272 12 L C -0.051 176.812 176.870 -0.012 0.000 1.161 12 L CA -0.101 54.703 54.840 -0.061 0.000 0.845 12 L CB 0.474 42.486 42.059 -0.079 0.000 1.119 12 L HN 0.040 nan 8.230 nan 0.000 0.464 13 R N 5.852 126.351 120.500 -0.001 0.000 2.338 13 R HA 0.559 4.900 4.340 0.002 0.000 0.317 13 R C -1.067 175.238 176.300 0.009 0.000 0.968 13 R CA -0.695 55.408 56.100 0.004 0.000 0.849 13 R CB 1.032 31.335 30.300 0.004 0.000 1.128 13 R HN 0.607 nan 8.270 nan 0.000 0.448 14 L N 1.971 123.197 121.223 0.005 0.000 2.352 14 L HA 0.262 4.603 4.340 0.002 0.000 0.269 14 L C 1.366 178.231 176.870 -0.009 0.000 1.034 14 L CA -0.730 54.111 54.840 0.002 0.000 0.806 14 L CB 1.336 43.389 42.059 -0.011 0.000 1.244 14 L HN 0.545 nan 8.230 nan 0.000 0.447 15 E N 0.385 120.582 120.200 -0.006 0.000 2.204 15 E HA -0.051 4.300 4.350 0.002 0.000 0.194 15 E C 0.660 177.248 176.600 -0.019 0.000 0.989 15 E CA 0.956 57.352 56.400 -0.008 0.000 0.824 15 E CB 0.075 29.773 29.700 -0.002 0.000 0.756 15 E HN 0.837 nan 8.360 nan 0.000 0.477 16 T N -2.546 111.989 114.554 -0.032 0.000 2.669 16 T HA 0.430 4.781 4.350 0.002 0.000 0.283 16 T C 0.234 174.885 174.700 -0.082 0.000 1.019 16 T CA -0.597 61.474 62.100 -0.048 0.000 1.039 16 T CB 1.623 70.464 68.868 -0.044 0.000 1.374 16 T HN -0.008 nan 8.240 nan 0.000 0.523 17 S N 0.172 115.811 115.700 -0.102 0.000 2.632 17 S HA 0.417 4.888 4.470 0.002 0.000 0.267 17 S C -1.887 172.557 174.600 -0.261 0.000 1.276 17 S CA -1.038 57.069 58.200 -0.155 0.000 0.998 17 S CB 0.436 63.560 63.200 -0.127 0.000 0.953 17 S HN 0.545 nan 8.310 nan 0.000 0.547 18 P HA -0.004 nan 4.420 nan 0.000 0.215 18 P C 1.745 178.781 177.300 -0.440 0.000 1.153 18 P CA 1.672 64.271 63.100 -0.835 0.000 0.853 18 P CB -0.506 30.456 31.700 -1.229 0.000 0.788 19 G N -0.004 108.639 108.800 -0.262 0.000 2.446 19 G HA2 -0.315 3.646 3.960 0.002 0.000 0.217 19 G HA3 -0.315 3.646 3.960 0.002 0.000 0.217 19 G C 1.632 176.472 174.900 -0.099 0.000 1.168 19 G CA 1.036 46.055 45.100 -0.136 0.000 0.771 19 G HN 0.316 nan 8.290 nan 0.000 0.551 20 E N -0.397 119.743 120.200 -0.101 0.000 2.106 20 E HA -0.089 4.262 4.350 0.002 0.000 0.192 20 E C 2.344 178.913 176.600 -0.051 0.000 0.984 20 E CA 0.675 57.037 56.400 -0.064 0.000 0.806 20 E CB -0.212 29.453 29.700 -0.058 0.000 0.750 20 E HN 0.299 nan 8.360 nan 0.000 0.458 21 L N 0.686 121.863 121.223 -0.077 0.000 2.046 21 L HA -0.128 4.213 4.340 0.002 0.000 0.208 21 L C 2.017 178.890 176.870 0.006 0.000 1.077 21 L CA 1.550 56.372 54.840 -0.031 0.000 0.747 21 L CB -0.441 41.599 42.059 -0.033 0.000 0.896 21 L HN 0.253 nan 8.230 nan 0.000 0.432 22 L N -0.685 120.536 121.223 -0.004 0.000 2.042 22 L HA -0.247 4.094 4.340 0.002 0.000 0.210 22 L C 2.519 179.397 176.870 0.014 0.000 1.076 22 L CA 1.632 56.489 54.840 0.028 0.000 0.749 22 L CB -0.610 41.465 42.059 0.027 0.000 0.893 22 L HN 0.362 nan 8.230 nan 0.000 0.432 23 E N -0.390 119.808 120.200 -0.003 0.000 2.077 23 E HA -0.266 4.085 4.350 0.002 0.000 0.193 23 E C 2.266 178.874 176.600 0.014 0.000 0.989 23 E CA 1.167 57.566 56.400 -0.001 0.000 0.800 23 E CB -0.083 29.610 29.700 -0.012 0.000 0.746 23 E HN 0.543 nan 8.360 nan 0.000 0.452 24 Q N 0.045 119.854 119.800 0.015 0.000 2.119 24 Q HA -0.119 4.222 4.340 0.002 0.000 0.201 24 Q C 2.228 178.253 176.000 0.041 0.000 0.972 24 Q CA 1.176 56.996 55.803 0.027 0.000 0.847 24 Q CB -0.103 28.648 28.738 0.022 0.000 0.903 24 Q HN 0.235 nan 8.270 nan 0.000 0.433 25 A N 1.377 124.221 122.820 0.040 0.000 1.873 25 A HA -0.215 4.106 4.320 0.002 0.000 0.215 25 A C 1.738 179.353 177.584 0.053 0.000 1.186 25 A CA 1.664 53.728 52.037 0.045 0.000 0.616 25 A CB -0.510 18.516 19.000 0.043 0.000 0.823 25 A HN 0.281 nan 8.150 nan 0.000 0.442 26 N N 0.523 119.249 118.700 0.044 0.000 2.120 26 N HA -0.079 4.662 4.740 0.002 0.000 0.188 26 N C 1.842 177.418 175.510 0.110 0.000 1.024 26 N CA 1.638 54.718 53.050 0.051 0.000 0.852 26 N CB -0.584 37.910 38.487 0.013 0.000 1.003 26 N HN 0.459 nan 8.380 nan 0.000 0.424 27 A N 0.798 123.677 122.820 0.098 0.000 1.883 27 A HA -0.049 4.272 4.320 0.002 0.000 0.217 27 A C 2.326 180.007 177.584 0.162 0.000 1.186 27 A CA 2.093 54.216 52.037 0.143 0.000 0.624 27 A CB -1.073 17.983 19.000 0.093 0.000 0.822 27 A HN 0.322 nan 8.150 nan 0.000 0.444 28 A N -0.340 122.548 122.820 0.114 0.000 1.883 28 A HA -0.079 4.242 4.320 0.002 0.000 0.217 28 A C 2.206 179.874 177.584 0.140 0.000 1.186 28 A CA 1.603 53.701 52.037 0.101 0.000 0.624 28 A CB -0.653 18.392 19.000 0.074 0.000 0.822 28 A HN 0.482 nan 8.150 nan 0.000 0.444 29 L N -2.293 119.037 121.223 0.178 0.000 2.046 29 L HA -0.153 4.188 4.340 0.002 0.000 0.208 29 L C 2.484 179.593 176.870 0.399 0.000 1.077 29 L CA 1.544 56.555 54.840 0.285 0.000 0.747 29 L CB -0.519 41.647 42.059 0.177 0.000 0.896 29 L HN 0.473 nan 8.230 nan 0.000 0.432 30 F N 0.875 120.929 119.950 0.172 0.000 2.171 30 F HA -0.163 4.365 4.527 0.002 0.000 0.300 30 F C 2.377 178.229 175.800 0.088 0.000 1.090 30 F CA 0.940 59.028 58.000 0.147 0.000 1.293 30 F CB -0.321 38.734 39.000 0.092 0.000 1.013 30 F HN -0.004 nan 8.300 nan 0.000 0.486 31 A N -0.491 122.348 122.820 0.031 0.000 2.121 31 A HA -0.141 4.180 4.320 0.002 0.000 0.218 31 A C 2.319 179.831 177.584 -0.120 0.000 1.154 31 A CA 1.523 53.509 52.037 -0.085 0.000 0.679 31 A CB -1.271 17.733 19.000 0.007 0.000 0.795 31 A HN 0.491 nan 8.150 nan 0.000 0.458 32 S N -1.172 114.482 115.700 -0.077 0.000 2.442 32 S HA 0.195 4.666 4.470 0.002 0.000 0.236 32 S C 1.680 176.150 174.600 -0.217 0.000 1.007 32 S CA 1.378 59.507 58.200 -0.117 0.000 0.965 32 S CB -0.795 62.352 63.200 -0.089 0.000 0.773 32 S HN 1.950 nan 8.310 nan 0.000 0.504 33 G N 0.676 109.301 108.800 -0.291 0.000 2.155 33 G HA2 -0.260 3.701 3.960 0.002 0.000 0.257 33 G HA3 -0.260 3.701 3.960 0.002 0.000 0.257 33 G C 0.736 175.437 174.900 -0.331 0.000 0.983 33 G CA 0.540 45.451 45.100 -0.316 0.000 0.676 33 G HN 0.544 nan 8.290 nan 0.000 0.528 34 Q N -1.284 118.198 119.800 -0.530 0.000 2.408 34 Q HA 0.353 4.694 4.340 0.002 0.000 0.205 34 Q C 0.264 175.806 176.000 -0.764 0.000 0.919 34 Q CA 0.705 56.041 55.803 -0.779 0.000 0.932 34 Q CB 0.375 28.397 28.738 -1.192 0.000 1.058 34 Q HN 0.581 nan 8.270 nan 0.000 0.517 35 F N -0.514 119.456 119.950 0.032 0.000 2.576 35 F HA 0.605 5.132 4.527 0.001 0.000 0.313 35 F C 0.883 176.805 175.800 0.204 0.000 1.078 35 F CA -1.808 56.253 58.000 0.101 0.000 0.921 35 F CB 0.976 40.046 39.000 0.116 0.000 1.232 35 F HN -0.196 nan 8.300 nan 0.000 0.459 36 G N 0.998 110.023 108.800 0.376 0.000 2.441 36 G HA2 0.125 4.086 3.960 0.002 0.000 0.243 36 G HA3 0.125 4.086 3.960 0.002 0.000 0.243 36 G C 0.771 175.852 174.900 0.301 0.000 1.281 36 G CA -0.211 45.082 45.100 0.322 0.000 0.854 36 G HN 0.766 nan 8.290 nan 0.000 0.560 37 E N 1.923 122.241 120.200 0.197 0.000 2.038 37 E HA -0.207 4.144 4.350 0.002 0.000 0.195 37 E C 2.500 179.033 176.600 -0.111 0.000 1.000 37 E CA 1.588 57.858 56.400 -0.217 0.000 0.803 37 E CB -0.177 29.237 29.700 -0.475 0.000 0.750 37 E HN 0.487 nan 8.360 nan 0.000 0.448 38 A N 0.712 123.513 122.820 -0.031 0.000 2.206 38 A HA -0.086 4.235 4.320 0.002 0.000 0.211 38 A C 1.533 179.128 177.584 0.018 0.000 1.158 38 A CA 0.984 53.007 52.037 -0.023 0.000 0.761 38 A CB -0.071 18.919 19.000 -0.017 0.000 0.801 38 A HN 0.192 nan 8.150 nan 0.000 0.473 39 D N -0.279 120.159 120.400 0.063 0.000 2.333 39 D HA 0.090 4.731 4.640 0.002 0.000 0.208 39 D C 0.262 176.534 176.300 -0.046 0.000 0.984 39 D CA 0.380 54.425 54.000 0.074 0.000 0.873 39 D CB 0.150 41.038 40.800 0.147 0.000 0.935 39 D HN 0.432 nan 8.370 nan 0.000 0.521 40 I N 1.756 122.291 120.570 -0.058 0.000 2.363 40 I HA 0.061 4.232 4.170 0.002 0.000 0.292 40 I C 0.280 176.332 176.117 -0.109 0.000 1.075 40 I CA 0.202 61.420 61.300 -0.135 0.000 1.333 40 I CB 0.442 38.392 38.000 -0.083 0.000 1.415 40 I HN -0.469 nan 8.210 nan 0.000 0.502 41 K N 5.250 125.562 120.400 -0.145 0.000 2.507 41 K HA 0.512 4.833 4.320 0.002 0.000 0.253 41 K C -0.947 175.651 176.600 -0.002 0.000 0.969 41 K CA -0.389 55.859 56.287 -0.064 0.000 0.908 41 K CB 1.705 34.163 32.500 -0.069 0.000 1.127 41 K HN 0.494 nan 8.250 nan 0.000 0.437 42 S N 2.666 118.377 115.700 0.018 0.000 2.566 42 S HA 0.594 5.065 4.470 0.002 0.000 0.298 42 S C -0.875 173.766 174.600 0.068 0.000 1.083 42 S CA -1.102 57.123 58.200 0.040 0.000 0.978 42 S CB 1.440 64.656 63.200 0.027 0.000 1.073 42 S HN 0.604 nan 8.310 nan 0.000 0.491 43 R N 0.773 121.323 120.500 0.084 0.000 2.668 43 R HA 0.554 4.895 4.340 0.002 0.000 0.272 43 R C -2.098 174.287 176.300 0.141 0.000 1.019 43 R CA -0.705 55.459 56.100 0.107 0.000 0.894 43 R CB 0.651 31.000 30.300 0.082 0.000 1.228 43 R HN 0.603 nan 8.270 nan 0.000 0.460 44 F N 2.104 122.058 119.950 0.008 0.000 2.493 44 F HA 0.554 5.081 4.527 0.001 0.000 0.329 44 F C -0.729 175.074 175.800 0.005 0.000 1.126 44 F CA -0.738 57.264 58.000 0.004 0.000 0.937 44 F CB 1.888 40.886 39.000 -0.003 0.000 1.146 44 F HN 0.450 nan 8.300 nan 0.000 0.442 45 V N 2.726 122.427 119.914 -0.355 0.000 2.540 45 V HA 0.645 4.766 4.120 0.002 0.000 0.302 45 V C -0.594 175.308 176.094 -0.320 0.000 1.035 45 V CA -0.327 61.868 62.300 -0.176 0.000 0.873 45 V CB 1.295 33.061 31.823 -0.095 0.000 0.992 45 V HN 0.772 nan 8.190 nan 0.000 0.428 46 T N 7.208 121.738 114.554 -0.041 0.000 2.771 46 T HA 0.556 4.907 4.350 0.002 0.000 0.291 46 T C -0.038 174.641 174.700 -0.034 0.000 0.954 46 T CA -0.153 61.938 62.100 -0.015 0.000 1.045 46 T CB 0.718 69.662 68.868 0.127 0.000 0.917 46 T HN 0.665 nan 8.240 nan 0.000 0.484 47 L N 3.897 125.066 121.223 -0.090 0.000 2.278 47 L HA 0.297 4.638 4.340 0.002 0.000 0.287 47 L C 1.419 178.359 176.870 0.116 0.000 1.072 47 L CA -0.460 54.372 54.840 -0.014 0.000 0.819 47 L CB 0.720 42.730 42.059 -0.081 0.000 1.176 47 L HN 0.632 nan 8.230 nan 0.000 0.435 48 E N 2.516 122.802 120.200 0.143 0.000 2.340 48 E HA 0.120 4.471 4.350 0.002 0.000 0.194 48 E C 0.393 177.086 176.600 0.155 0.000 0.996 48 E CA 0.213 56.716 56.400 0.172 0.000 0.869 48 E CB 0.738 30.488 29.700 0.084 0.000 0.835 48 E HN 0.619 nan 8.360 nan 0.000 0.493 49 A N 1.282 124.183 122.820 0.135 0.000 2.323 49 A HA 0.544 4.865 4.320 0.002 0.000 0.305 49 A C -1.098 176.538 177.584 0.088 0.000 1.275 49 A CA -0.690 51.351 52.037 0.005 0.000 0.804 49 A CB 0.021 19.019 19.000 -0.002 0.000 1.152 49 A HN 0.170 nan 8.150 nan 0.000 0.487 50 Y N 0.179 120.483 120.300 0.006 0.000 2.581 50 Y HA 0.896 5.447 4.550 0.002 0.000 0.337 50 Y C -0.722 175.215 175.900 0.061 0.000 1.108 50 Y CA -1.419 56.705 58.100 0.039 0.000 1.033 50 Y CB 1.378 39.819 38.460 -0.032 0.000 1.318 50 Y HN 0.480 nan 8.280 nan 0.000 0.459 51 R N 1.978 122.617 120.500 0.233 0.000 2.626 51 R HA 0.357 4.698 4.340 0.002 0.000 0.274 51 R C -1.876 174.569 176.300 0.242 0.000 1.031 51 R CA -0.871 55.327 56.100 0.164 0.000 0.898 51 R CB 2.441 32.773 30.300 0.053 0.000 1.222 51 R HN 0.993 nan 8.270 nan 0.000 0.455 52 Q N 0.952 120.880 119.800 0.214 0.000 2.309 52 Q HA 0.489 4.830 4.340 0.002 0.000 0.270 52 Q C 0.120 176.167 176.000 0.078 0.000 1.023 52 Q CA 0.121 56.016 55.803 0.153 0.000 0.758 52 Q CB 1.630 30.507 28.738 0.233 0.000 1.247 52 Q HN 0.843 nan 8.270 nan 0.000 0.455 53 G N 1.873 110.693 108.800 0.034 0.000 2.569 53 G HA2 -0.362 3.599 3.960 0.002 0.000 0.259 53 G HA3 -0.362 3.599 3.960 0.002 0.000 0.259 53 G C 0.420 175.332 174.900 0.021 0.000 1.263 53 G CA 0.409 45.520 45.100 0.019 0.000 0.928 53 G HN 0.930 nan 8.290 nan 0.000 0.572 54 T N -2.394 112.170 114.554 0.016 0.000 2.958 54 T HA 0.693 5.044 4.350 0.002 0.000 0.256 54 T C 1.162 175.869 174.700 0.013 0.000 0.983 54 T CA 1.393 63.499 62.100 0.011 0.000 0.924 54 T CB 0.237 69.108 68.868 0.005 0.000 1.136 54 T HN 2.152 nan 8.240 nan 0.000 0.506 55 A N 1.292 124.122 122.820 0.017 0.000 2.351 55 A HA 0.778 5.099 4.320 0.002 0.000 0.257 55 A C 0.883 178.479 177.584 0.019 0.000 1.087 55 A CA -0.164 51.883 52.037 0.016 0.000 0.798 55 A CB -0.049 18.962 19.000 0.018 0.000 1.033 55 A HN 0.792 nan 8.150 nan 0.000 0.488 56 A N 1.773 124.601 122.820 0.014 0.000 3.063 56 A HA 0.486 4.807 4.320 0.002 0.000 0.263 56 A C -0.109 177.487 177.584 0.019 0.000 1.736 56 A CA -0.087 51.959 52.037 0.014 0.000 1.408 56 A CB -0.893 18.112 19.000 0.008 0.000 1.108 56 A HN 1.534 nan 8.150 nan 0.000 0.621 57 V N 1.046 120.976 119.914 0.028 0.000 2.760 57 V HA 0.329 4.450 4.120 0.002 0.000 0.309 57 V C -0.544 175.579 176.094 0.048 0.000 1.077 57 V CA -0.791 61.529 62.300 0.033 0.000 0.910 57 V CB 2.006 33.848 31.823 0.033 0.000 1.008 57 V HN 0.772 nan 8.190 nan 0.000 0.424 58 E N 5.399 125.628 120.200 0.049 0.000 2.324 58 E HA 0.458 4.809 4.350 0.002 0.000 0.271 58 E C -0.640 176.008 176.600 0.081 0.000 1.028 58 E CA -0.033 56.407 56.400 0.067 0.000 0.890 58 E CB 0.815 30.548 29.700 0.055 0.000 1.004 58 E HN 0.488 nan 8.360 nan 0.000 0.431 59 R N 1.299 121.869 120.500 0.118 0.000 2.725 59 R HA 0.708 5.049 4.340 0.002 0.000 0.277 59 R C -1.293 175.078 176.300 0.119 0.000 0.987 59 R CA -0.794 55.377 56.100 0.119 0.000 0.901 59 R CB 2.106 32.491 30.300 0.141 0.000 1.207 59 R HN 0.506 nan 8.270 nan 0.000 0.463 60 A N 1.600 124.455 122.820 0.057 0.000 2.413 60 A HA 0.818 5.139 4.320 0.002 0.000 0.307 60 A C -1.585 176.015 177.584 0.028 0.000 1.087 60 A CA -0.629 51.366 52.037 -0.070 0.000 0.750 60 A CB 1.072 20.020 19.000 -0.088 0.000 1.296 60 A HN 0.722 nan 8.150 nan 0.000 0.423 61 Y N -1.001 119.240 120.300 -0.098 0.000 2.655 61 Y HA 0.833 5.383 4.550 0.001 0.000 0.336 61 Y C -1.695 174.170 175.900 -0.059 0.000 1.154 61 Y CA -1.935 56.133 58.100 -0.054 0.000 1.055 61 Y CB 1.307 39.746 38.460 -0.034 0.000 1.295 61 Y HN 0.771 nan 8.280 nan 0.000 0.465 62 L N 2.364 123.745 121.223 0.263 0.000 2.470 62 L HA 0.602 4.943 4.340 0.002 0.000 0.268 62 L C -1.945 175.063 176.870 0.231 0.000 0.964 62 L CA -0.346 54.585 54.840 0.152 0.000 0.839 62 L CB 1.869 43.979 42.059 0.086 0.000 1.276 62 L HN 1.010 nan 8.230 nan 0.000 0.403 63 H N 3.486 122.603 119.070 0.078 0.000 2.806 63 H HA 0.923 5.480 4.556 0.001 0.000 0.367 63 H C -1.521 173.809 175.328 0.003 0.000 1.136 63 H CA 0.072 56.146 56.048 0.044 0.000 1.178 63 H CB 2.072 31.867 29.762 0.055 0.000 1.718 63 H HN 0.874 nan 8.280 nan 0.000 0.540 64 A N 2.870 125.274 122.820 -0.694 0.000 2.435 64 A HA 0.558 4.879 4.320 0.002 0.000 0.304 64 A C -1.194 176.007 177.584 -0.638 0.000 1.064 64 A CA -0.505 51.248 52.037 -0.473 0.000 0.727 64 A CB 0.905 19.782 19.000 -0.205 0.000 1.284 64 A HN 0.796 nan 8.150 nan 0.000 0.415 65 C N 3.510 122.632 119.300 -0.297 0.000 2.316 65 C HA 0.685 5.146 4.460 0.002 0.000 0.324 65 C C -0.872 174.081 174.990 -0.062 0.000 1.226 65 C CA -0.566 58.373 59.018 -0.131 0.000 1.450 65 C CB -0.552 27.186 27.740 -0.003 0.000 2.123 65 C HN 0.918 nan 8.230 nan 0.000 0.454 66 L N 6.178 127.371 121.223 -0.049 0.000 2.264 66 L HA 0.575 4.916 4.340 0.002 0.000 0.289 66 L C 0.013 176.876 176.870 -0.011 0.000 1.044 66 L CA 0.822 55.643 54.840 -0.033 0.000 0.807 66 L CB 1.506 43.546 42.059 -0.031 0.000 1.192 66 L HN 0.726 nan 8.230 nan 0.000 0.425 67 S N 6.696 122.396 115.700 -0.001 0.000 2.474 67 S HA 0.682 5.153 4.470 0.002 0.000 0.321 67 S C -0.295 174.290 174.600 -0.026 0.000 1.080 67 S CA -0.547 57.659 58.200 0.010 0.000 1.106 67 S CB 0.591 63.822 63.200 0.052 0.000 0.984 67 S HN 0.623 nan 8.310 nan 0.000 0.464 68 I N 0.152 120.705 120.570 -0.029 0.000 2.957 68 I HA 0.622 4.793 4.170 0.002 0.000 0.310 68 I C -0.733 175.340 176.117 -0.073 0.000 1.063 68 I CA -1.480 59.800 61.300 -0.033 0.000 1.033 68 I CB 0.971 39.013 38.000 0.070 0.000 1.230 68 I HN 0.347 nan 8.210 nan 0.000 0.447 69 L N 2.685 123.850 121.223 -0.097 0.000 2.456 69 L HA 0.123 4.464 4.340 0.002 0.000 0.272 69 L C 0.011 176.851 176.870 -0.050 0.000 1.189 69 L CA -0.293 54.473 54.840 -0.123 0.000 0.846 69 L CB 0.029 42.012 42.059 -0.126 0.000 1.111 69 L HN 0.718 nan 8.230 nan 0.000 0.475 70 D N 1.367 121.739 120.400 -0.046 0.000 2.378 70 D HA 0.243 4.884 4.640 0.002 0.000 0.238 70 D C 0.950 177.241 176.300 -0.014 0.000 1.180 70 D CA 0.305 54.293 54.000 -0.020 0.000 0.895 70 D CB 1.104 41.896 40.800 -0.014 0.000 1.192 70 D HN 0.732 nan 8.370 nan 0.000 0.438 71 G N 0.102 108.897 108.800 -0.008 0.000 2.284 71 G HA2 -0.192 3.769 3.960 0.002 0.000 0.201 71 G HA3 -0.192 3.769 3.960 0.002 0.000 0.201 71 G C 0.298 175.193 174.900 -0.009 0.000 0.998 71 G CA -0.385 44.710 45.100 -0.008 0.000 0.651 71 G HN 0.584 nan 8.290 nan 0.000 0.489 72 R N 1.669 122.166 120.500 -0.006 0.000 2.637 72 R HA 0.484 4.825 4.340 0.002 0.000 0.269 72 R C 0.329 176.624 176.300 -0.007 0.000 1.089 72 R CA 0.094 56.189 56.100 -0.009 0.000 1.177 72 R CB 0.227 30.525 30.300 -0.003 0.000 1.091 72 R HN 0.618 nan 8.270 nan 0.000 0.540 73 D N -0.498 119.895 120.400 -0.012 0.000 2.383 73 D HA 0.201 4.842 4.640 0.002 0.000 0.248 73 D C 0.819 177.116 176.300 -0.005 0.000 1.170 73 D CA -0.320 53.675 54.000 -0.009 0.000 0.977 73 D CB 0.392 41.184 40.800 -0.013 0.000 1.120 73 D HN 0.350 nan 8.370 nan 0.000 0.481 74 A N 0.546 123.364 122.820 -0.004 0.000 1.908 74 A HA -0.020 4.301 4.320 0.002 0.000 0.218 74 A C 2.175 179.758 177.584 -0.001 0.000 1.181 74 A CA 2.552 54.589 52.037 -0.000 0.000 0.627 74 A CB -1.364 17.636 19.000 -0.001 0.000 0.818 74 A HN 0.724 nan 8.150 nan 0.000 0.445 75 A N -1.212 121.605 122.820 -0.005 0.000 1.933 75 A HA -0.064 4.257 4.320 0.002 0.000 0.218 75 A C 2.299 179.878 177.584 -0.007 0.000 1.175 75 A CA 2.242 54.275 52.037 -0.007 0.000 0.628 75 A CB -1.222 17.771 19.000 -0.011 0.000 0.814 75 A HN 0.432 nan 8.150 nan 0.000 0.444 76 T N -0.082 114.466 114.554 -0.011 0.000 2.708 76 T HA -0.160 4.191 4.350 0.002 0.000 0.266 76 T C 2.064 176.768 174.700 0.007 0.000 1.037 76 T CA 1.679 63.770 62.100 -0.014 0.000 1.146 76 T CB -0.257 68.597 68.868 -0.024 0.000 0.865 76 T HN 0.550 nan 8.240 nan 0.000 0.435 77 R N 0.828 121.336 120.500 0.014 0.000 2.081 77 R HA -0.084 4.258 4.340 0.002 0.000 0.235 77 R C 2.681 178.995 176.300 0.024 0.000 1.131 77 R CA 1.309 57.425 56.100 0.027 0.000 0.960 77 R CB -0.320 29.993 30.300 0.022 0.000 0.856 77 R HN 0.491 nan 8.270 nan 0.000 0.436 78 Q N 0.685 120.494 119.800 0.015 0.000 2.084 78 Q HA -0.138 4.203 4.340 0.002 0.000 0.202 78 Q C 2.070 178.079 176.000 0.015 0.000 0.978 78 Q CA 1.614 57.425 55.803 0.014 0.000 0.844 78 Q CB -0.057 28.686 28.738 0.008 0.000 0.898 78 Q HN 0.375 nan 8.270 nan 0.000 0.426 79 A N 0.712 123.539 122.820 0.012 0.000 1.902 79 A HA -0.142 4.179 4.320 0.002 0.000 0.217 79 A C 2.048 179.647 177.584 0.025 0.000 1.181 79 A CA 1.091 53.135 52.037 0.011 0.000 0.623 79 A CB -0.652 18.347 19.000 -0.002 0.000 0.818 79 A HN 0.439 nan 8.150 nan 0.000 0.443 80 L N -0.687 120.560 121.223 0.040 0.000 2.017 80 L HA -0.133 4.208 4.340 0.002 0.000 0.208 80 L C 2.863 179.765 176.870 0.054 0.000 1.073 80 L CA 1.178 56.062 54.840 0.073 0.000 0.745 80 L CB -0.821 41.310 42.059 0.121 0.000 0.894 80 L HN 0.485 nan 8.230 nan 0.000 0.432 81 G N -0.502 108.320 108.800 0.037 0.000 2.421 81 G HA2 -0.329 3.632 3.960 0.002 0.000 0.216 81 G HA3 -0.329 3.632 3.960 0.002 0.000 0.216 81 G C 1.475 176.387 174.900 0.020 0.000 1.171 81 G CA 0.918 46.032 45.100 0.023 0.000 0.775 81 G HN 0.315 nan 8.290 nan 0.000 0.543 82 E N 1.417 121.629 120.200 0.021 0.000 2.106 82 E HA -0.133 4.218 4.350 0.002 0.000 0.192 82 E C 2.783 179.396 176.600 0.022 0.000 0.984 82 E CA 1.563 57.974 56.400 0.019 0.000 0.806 82 E CB -0.453 29.256 29.700 0.015 0.000 0.750 82 E HN 0.447 nan 8.360 nan 0.000 0.458 83 S N -0.153 115.563 115.700 0.027 0.000 2.368 83 S HA -0.149 4.322 4.470 0.002 0.000 0.225 83 S C 2.129 176.749 174.600 0.033 0.000 1.030 83 S CA 1.236 59.455 58.200 0.032 0.000 0.999 83 S CB -0.628 62.597 63.200 0.042 0.000 0.844 83 S HN 0.342 nan 8.310 nan 0.000 0.459 84 L N 0.432 121.674 121.223 0.032 0.000 2.093 84 L HA -0.038 4.304 4.340 0.002 0.000 0.208 84 L C 3.031 179.912 176.870 0.019 0.000 1.085 84 L CA 1.034 55.889 54.840 0.024 0.000 0.755 84 L CB -0.682 41.384 42.059 0.011 0.000 0.904 84 L HN 0.538 nan 8.230 nan 0.000 0.435 85 C N 0.453 119.763 119.300 0.016 0.000 2.440 85 C HA -0.138 4.323 4.460 0.002 0.000 0.278 85 C C 2.600 177.604 174.990 0.023 0.000 1.295 85 C CA 0.918 59.947 59.018 0.018 0.000 1.738 85 C CB -0.580 27.171 27.740 0.018 0.000 1.987 85 C HN 0.513 nan 8.230 nan 0.000 0.492 86 E N -0.185 120.028 120.200 0.023 0.000 2.058 86 E HA -0.195 4.156 4.350 0.002 0.000 0.194 86 E C 2.156 178.771 176.600 0.025 0.000 0.997 86 E CA 1.774 58.187 56.400 0.022 0.000 0.801 86 E CB -0.165 29.548 29.700 0.021 0.000 0.746 86 E HN 0.546 nan 8.360 nan 0.000 0.450 87 V N 1.473 121.403 119.914 0.028 0.000 2.295 87 V HA -0.274 3.847 4.120 0.002 0.000 0.246 87 V C 2.327 178.441 176.094 0.034 0.000 1.049 87 V CA 1.596 63.914 62.300 0.031 0.000 1.024 87 V CB -0.480 31.363 31.823 0.035 0.000 0.648 87 V HN 0.271 nan 8.190 nan 0.000 0.447 88 L N -0.039 121.205 121.223 0.036 0.000 2.017 88 L HA -0.145 4.196 4.340 0.002 0.000 0.208 88 L C 2.758 179.653 176.870 0.042 0.000 1.073 88 L CA 1.611 56.478 54.840 0.044 0.000 0.745 88 L CB -0.875 41.209 42.059 0.040 0.000 0.894 88 L HN 0.368 nan 8.230 nan 0.000 0.432 89 A N 0.420 123.261 122.820 0.035 0.000 1.902 89 A HA -0.133 4.188 4.320 0.002 0.000 0.217 89 A C 2.366 179.967 177.584 0.029 0.000 1.181 89 A CA 1.717 53.773 52.037 0.033 0.000 0.623 89 A CB -1.226 17.791 19.000 0.028 0.000 0.818 89 A HN 0.454 nan 8.150 nan 0.000 0.443 90 G N -0.939 107.877 108.800 0.026 0.000 2.471 90 G HA2 0.096 4.057 3.960 0.002 0.000 0.219 90 G HA3 0.096 4.057 3.960 0.002 0.000 0.219 90 G C 1.438 176.350 174.900 0.021 0.000 1.125 90 G CA 1.117 46.230 45.100 0.021 0.000 0.775 90 G HN 0.800 nan 8.290 nan 0.000 0.548 91 A N -0.230 122.605 122.820 0.026 0.000 2.169 91 A HA 0.456 4.777 4.320 0.002 0.000 0.212 91 A C 0.926 178.525 177.584 0.025 0.000 1.153 91 A CA 0.072 52.124 52.037 0.024 0.000 0.756 91 A CB 0.166 19.186 19.000 0.034 0.000 0.813 91 A HN 0.134 nan 8.150 nan 0.000 0.471 92 V N 0.625 120.556 119.914 0.029 0.000 2.455 92 V HA 0.330 4.451 4.120 0.002 0.000 0.273 92 V C 1.381 177.487 176.094 0.019 0.000 1.045 92 V CA 0.386 62.702 62.300 0.027 0.000 0.976 92 V CB 0.700 32.542 31.823 0.032 0.000 0.993 92 V HN 0.449 nan 8.190 nan 0.000 0.475 93 A N 4.096 126.925 122.820 0.015 0.000 1.924 93 A HA 0.669 4.990 4.320 0.002 0.000 0.211 93 A C 1.080 178.672 177.584 0.012 0.000 1.198 93 A CA 0.965 53.009 52.037 0.011 0.000 0.657 93 A CB 0.026 19.030 19.000 0.006 0.000 0.852 93 A HN 1.228 nan 8.150 nan 0.000 0.454 94 G N -3.588 105.220 108.800 0.013 0.000 2.320 94 G HA2 0.589 4.550 3.960 0.002 0.000 0.296 94 G HA3 0.589 4.550 3.960 0.002 0.000 0.296 94 G C -0.523 174.384 174.900 0.010 0.000 1.306 94 G CA 0.111 45.219 45.100 0.014 0.000 0.836 94 G HN 1.662 nan 8.290 nan 0.000 0.517 95 G N -1.844 106.963 108.800 0.013 0.000 2.368 95 G HA2 0.709 4.670 3.960 0.002 0.000 0.301 95 G HA3 0.709 4.670 3.960 0.002 0.000 0.301 95 G C 0.554 175.467 174.900 0.022 0.000 1.640 95 G CA 1.303 46.409 45.100 0.010 0.000 0.941 95 G HN 2.736 nan 8.290 nan 0.000 0.695 96 G N 0.462 109.282 108.800 0.032 0.000 2.641 96 G HA2 -0.118 3.843 3.960 0.002 0.000 0.254 96 G HA3 -0.118 3.843 3.960 0.002 0.000 0.254 96 G C 0.458 175.380 174.900 0.037 0.000 1.315 96 G CA 0.652 45.779 45.100 0.045 0.000 0.907 96 G HN 1.240 nan 8.290 nan 0.000 0.572 97 E N 1.035 121.258 120.200 0.039 0.000 2.548 97 E HA 0.241 4.593 4.350 0.002 0.000 0.206 97 E C 0.888 177.505 176.600 0.030 0.000 1.005 97 E CA 0.772 57.191 56.400 0.031 0.000 0.951 97 E CB 0.372 30.090 29.700 0.029 0.000 1.035 97 E HN 0.711 nan 8.360 nan 0.000 0.470 98 E N -0.707 119.513 120.200 0.034 0.000 2.391 98 E HA 0.485 4.836 4.350 0.002 0.000 0.256 98 E C 0.145 176.765 176.600 0.033 0.000 0.975 98 E CA -1.222 55.197 56.400 0.031 0.000 0.881 98 E CB 0.188 29.907 29.700 0.032 0.000 1.728 98 E HN -0.018 nan 8.360 nan 0.000 0.446 99 G N -0.085 108.734 108.800 0.032 0.000 2.630 99 G HA2 0.358 4.319 3.960 0.002 0.000 0.236 99 G HA3 0.358 4.319 3.960 0.002 0.000 0.236 99 G C -0.462 174.464 174.900 0.044 0.000 1.248 99 G CA -0.439 44.681 45.100 0.033 0.000 0.844 99 G HN 0.191 nan 8.290 nan 0.000 0.588 100 V N 1.908 121.849 119.914 0.045 0.000 2.370 100 V HA 0.200 4.321 4.120 0.002 0.000 0.283 100 V C 0.308 176.441 176.094 0.067 0.000 1.023 100 V CA -0.488 61.848 62.300 0.059 0.000 0.857 100 V CB 1.251 33.103 31.823 0.048 0.000 0.985 100 V HN 0.772 nan 8.190 nan 0.000 0.443 101 Q N 3.107 122.959 119.800 0.086 0.000 2.304 101 Q HA 0.444 4.785 4.340 0.002 0.000 0.260 101 Q C -0.844 175.216 176.000 0.100 0.000 0.965 101 Q CA -0.147 55.700 55.803 0.074 0.000 0.898 101 Q CB 1.766 30.532 28.738 0.047 0.000 1.196 101 Q HN 0.580 nan 8.270 nan 0.000 0.402 102 V N 2.264 122.225 119.914 0.078 0.000 2.555 102 V HA 0.538 4.659 4.120 0.002 0.000 0.302 102 V C -0.305 175.840 176.094 0.085 0.000 1.038 102 V CA -0.535 61.817 62.300 0.087 0.000 0.887 102 V CB 1.785 33.646 31.823 0.063 0.000 0.991 102 V HN 0.924 nan 8.190 nan 0.000 0.434 103 S N 3.050 118.823 115.700 0.122 0.000 2.588 103 S HA 0.902 5.373 4.470 0.002 0.000 0.275 103 S C -1.280 173.361 174.600 0.068 0.000 1.130 103 S CA -0.814 57.470 58.200 0.141 0.000 0.855 103 S CB 2.202 65.534 63.200 0.220 0.000 1.116 103 S HN 0.496 nan 8.310 nan 0.000 0.472 104 V N 1.327 121.256 119.914 0.025 0.000 2.567 104 V HA 0.502 4.623 4.120 0.002 0.000 0.298 104 V C -0.488 175.601 176.094 -0.009 0.000 1.047 104 V CA -0.526 61.724 62.300 -0.084 0.000 0.880 104 V CB 1.444 33.235 31.823 -0.054 0.000 1.009 104 V HN 1.032 nan 8.190 nan 0.000 0.429 105 E N 3.544 123.731 120.200 -0.022 0.000 2.231 105 E HA 0.653 5.004 4.350 0.002 0.000 0.277 105 E C -1.468 175.133 176.600 0.002 0.000 0.999 105 E CA -0.505 55.921 56.400 0.044 0.000 0.827 105 E CB 1.973 31.745 29.700 0.120 0.000 1.101 105 E HN 0.482 nan 8.360 nan 0.000 0.393 106 V N 5.621 125.545 119.914 0.017 0.000 2.378 106 V HA 0.414 4.535 4.120 0.002 0.000 0.288 106 V C -0.073 176.033 176.094 0.020 0.000 1.016 106 V CA -0.655 61.655 62.300 0.016 0.000 0.840 106 V CB 1.004 32.842 31.823 0.024 0.000 0.994 106 V HN 0.710 nan 8.190 nan 0.000 0.431 107 R N 3.201 123.711 120.500 0.017 0.000 2.892 107 R HA 0.860 5.201 4.340 0.002 0.000 0.265 107 R C -0.796 175.508 176.300 0.007 0.000 1.025 107 R CA -0.948 55.161 56.100 0.015 0.000 0.982 107 R CB 2.408 32.720 30.300 0.020 0.000 1.185 107 R HN 0.567 nan 8.270 nan 0.000 0.484 111 R N 2.596 123.103 120.500 0.012 0.000 2.115 111 R HA 0.028 4.369 4.340 0.002 0.000 0.226 111 R C 1.516 177.866 176.300 0.082 0.000 1.100 111 R CA 1.414 57.533 56.100 0.032 0.000 0.980 111 R CB -0.115 30.180 30.300 -0.008 0.000 0.875 111 R HN 0.265 nan 8.270 nan 0.000 0.445 112 A N 1.563 124.417 122.820 0.057 0.000 2.019 112 A HA -0.135 4.186 4.320 0.002 0.000 0.219 112 A C 2.091 179.714 177.584 0.064 0.000 1.164 112 A CA 1.633 53.702 52.037 0.053 0.000 0.644 112 A CB -0.305 18.716 19.000 0.035 0.000 0.805 112 A HN 0.617 nan 8.150 nan 0.000 0.449 113 S N -3.006 112.743 115.700 0.082 0.000 2.539 113 S HA 0.204 4.675 4.470 0.002 0.000 0.221 113 S C 0.231 174.899 174.600 0.114 0.000 0.987 113 S CA -0.479 57.768 58.200 0.077 0.000 0.929 113 S CB -0.433 62.804 63.200 0.061 0.000 0.832 113 S HN 0.375 nan 8.310 nan 0.000 0.492 114 Y N 3.442 123.744 120.300 0.004 0.000 2.537 114 Y HA 0.525 5.076 4.550 0.002 0.000 0.339 114 Y C 0.220 176.119 175.900 -0.001 0.000 1.066 114 Y CA -0.989 57.114 58.100 0.005 0.000 1.357 114 Y CB 0.003 38.466 38.460 0.005 0.000 1.175 114 Y HN 0.357 nan 8.280 nan 0.000 0.525 115 A N 7.644 130.272 122.820 -0.320 0.000 2.324 115 A HA 0.781 5.102 4.320 0.002 0.000 0.330 115 A C -1.059 176.308 177.584 -0.363 0.000 1.165 115 A CA -0.817 51.079 52.037 -0.235 0.000 0.813 115 A CB 0.672 19.592 19.000 -0.133 0.000 1.197 115 A HN 0.766 nan 8.150 nan 0.000 0.484 116 K N 1.654 121.941 120.400 -0.188 0.000 2.546 116 K HA 0.775 5.096 4.320 0.002 0.000 0.264 116 K C -1.283 175.395 176.600 0.130 0.000 0.937 116 K CA -0.894 55.343 56.287 -0.085 0.000 0.833 116 K CB 1.974 34.356 32.500 -0.196 0.000 1.378 116 K HN 0.676 nan 8.250 nan 0.000 0.432 117 R N 1.062 121.722 120.500 0.267 0.000 2.739 117 R HA 0.473 4.814 4.340 0.002 0.000 0.271 117 R C -1.433 174.942 176.300 0.125 0.000 1.010 117 R CA -1.165 55.068 56.100 0.222 0.000 0.897 117 R CB 2.603 32.946 30.300 0.072 0.000 1.236 117 R HN 0.376 nan 8.270 nan 0.000 0.466 118 V N 2.299 122.171 119.914 -0.071 0.000 2.417 118 V HA 0.313 4.434 4.120 0.002 0.000 0.291 118 V C -0.309 175.718 176.094 -0.112 0.000 1.024 118 V CA -0.757 61.410 62.300 -0.221 0.000 0.861 118 V CB 1.870 33.425 31.823 -0.446 0.000 0.985 118 V HN 0.427 nan 8.190 nan 0.000 0.436 119 V N 5.080 124.945 119.914 -0.082 0.000 2.348 119 V HA 0.539 4.660 4.120 0.002 0.000 0.270 119 V C 0.810 176.866 176.094 -0.063 0.000 1.037 119 V CA -0.508 61.759 62.300 -0.056 0.000 0.872 119 V CB 1.265 33.067 31.823 -0.035 0.000 1.002 119 V HN 1.001 nan 8.190 nan 0.000 0.464 120 A N 5.830 128.615 122.820 -0.059 0.000 2.483 120 A HA 0.341 4.662 4.320 0.002 0.000 0.238 120 A C 0.735 178.292 177.584 -0.045 0.000 1.070 120 A CA 0.022 52.024 52.037 -0.057 0.000 0.770 120 A CB 0.126 19.098 19.000 -0.047 0.000 1.008 120 A HN 0.893 nan 8.150 nan 0.000 0.497 121 R N 0.000 120.474 120.500 -0.044 0.000 2.786 121 R HA 0.000 4.341 4.340 0.002 0.000 0.208 121 R CA 0.000 56.079 56.100 -0.034 0.000 0.921 121 R CB 0.000 30.279 30.300 -0.034 0.000 0.687 121 R HN 0.000 nan 8.270 nan 0.000 0.535