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 2ji2_1_C DATA FIRST_RESID 1 DATA SEQUENCE MPERLQVYKC EVCGNIVEVL NGGIGELVCC NQDMKLMSEN TVDAAKEKHV DATA SEQUENCE PVIEKIDGGY KVKVGAVAHP MEEKHYIQWI ELLADDKCYT QFLKPGQAPE DATA SEQUENCE AVFLIEAAKV VARAYCNIHG HWKAEN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.339 176.300 0.065 0.000 1.140 1 M CA 0.000 55.319 55.300 0.032 0.000 0.988 1 M CB 0.000 32.612 32.600 0.021 0.000 1.302 2 P HA 0.246 nan 4.420 nan 0.000 0.271 2 P C -1.281 176.067 177.300 0.080 0.000 1.216 2 P CA 0.152 63.297 63.100 0.075 0.000 0.771 2 P CB 0.549 32.205 31.700 -0.074 0.000 0.864 3 E N 1.303 121.576 120.200 0.123 0.000 2.288 3 E HA 0.324 4.674 4.350 0.000 0.000 0.268 3 E C -0.402 176.245 176.600 0.078 0.000 0.885 3 E CA -1.208 55.237 56.400 0.075 0.000 0.767 3 E CB 2.132 31.867 29.700 0.060 0.000 1.220 3 E HN 0.324 nan 8.360 nan 0.000 0.427 4 R N 2.435 122.964 120.500 0.048 0.000 2.583 4 R HA -0.062 4.278 4.340 0.000 0.000 0.274 4 R C 0.336 176.663 176.300 0.045 0.000 0.998 4 R CA 0.932 57.056 56.100 0.041 0.000 1.081 4 R CB -0.059 30.255 30.300 0.022 0.000 0.940 4 R HN 0.784 nan 8.270 nan 0.000 0.413 5 L N 0.188 121.441 121.223 0.050 0.000 3.558 5 L HA -0.281 4.059 4.340 0.000 0.000 0.422 5 L C -0.060 176.860 176.870 0.084 0.000 0.740 5 L CA 0.767 55.639 54.840 0.054 0.000 2.578 5 L CB -1.262 40.818 42.059 0.035 0.000 1.116 5 L HN 0.753 nan 8.230 nan 0.000 0.626 6 Q N 1.006 120.863 119.800 0.096 0.000 2.373 6 Q HA 0.437 4.777 4.340 0.000 0.000 0.255 6 Q C -0.172 175.874 176.000 0.077 0.000 0.980 6 Q CA -0.022 55.824 55.803 0.072 0.000 0.882 6 Q CB 2.069 30.864 28.738 0.096 0.000 1.249 6 Q HN 0.070 nan 8.270 nan 0.000 0.438 7 V N 3.187 123.083 119.914 -0.030 0.000 2.417 7 V HA 0.334 4.454 4.120 0.000 0.000 0.291 7 V C -1.133 174.853 176.094 -0.180 0.000 1.024 7 V CA -0.624 61.648 62.300 -0.047 0.000 0.861 7 V CB 0.604 32.341 31.823 -0.144 0.000 0.985 7 V HN 0.593 nan 8.190 nan 0.000 0.436 8 Y N 3.297 123.590 120.300 -0.012 0.000 2.429 8 Y HA 0.635 5.185 4.550 0.000 0.000 0.342 8 Y C 0.121 176.017 175.900 -0.008 0.000 1.004 8 Y CA -0.720 57.380 58.100 0.001 0.000 1.075 8 Y CB 2.034 40.493 38.460 -0.000 0.000 1.214 8 Y HN 0.499 nan 8.280 nan 0.000 0.455 9 K N 1.971 122.464 120.400 0.154 0.000 2.371 9 K HA 0.594 4.914 4.320 0.000 0.000 0.251 9 K C -1.551 175.110 176.600 0.102 0.000 0.934 9 K CA -0.703 55.646 56.287 0.103 0.000 0.798 9 K CB 1.655 34.212 32.500 0.095 0.000 1.204 9 K HN 0.823 nan 8.250 nan 0.000 0.427 10 C N 4.725 124.070 119.300 0.076 0.000 2.281 10 C HA 0.273 4.733 4.460 0.000 0.000 0.336 10 C C 1.003 176.027 174.990 0.057 0.000 1.217 10 C CA -0.254 58.801 59.018 0.060 0.000 1.730 10 C CB -0.666 27.100 27.740 0.042 0.000 2.338 10 C HN 1.012 nan 8.230 nan 0.000 0.521 11 E N 2.829 123.062 120.200 0.054 0.000 2.472 11 E HA -0.096 4.254 4.350 0.000 0.000 0.200 11 E C 1.584 178.207 176.600 0.039 0.000 1.046 11 E CA 0.718 57.147 56.400 0.048 0.000 0.871 11 E CB 0.310 30.036 29.700 0.042 0.000 0.806 11 E HN 0.797 nan 8.360 nan 0.000 0.533 12 V N 0.593 120.528 119.914 0.035 0.000 2.326 12 V HA -0.180 3.940 4.120 0.000 0.000 0.238 12 V C 2.440 178.552 176.094 0.029 0.000 1.038 12 V CA 1.675 63.992 62.300 0.028 0.000 1.032 12 V CB -0.134 31.703 31.823 0.023 0.000 0.675 12 V HN 0.578 nan 8.190 nan 0.000 0.467 13 C N -0.207 119.112 119.300 0.030 0.000 2.780 13 C HA 0.625 5.085 4.460 0.000 0.000 0.267 13 C C 1.923 176.936 174.990 0.038 0.000 1.266 13 C CA 0.010 59.046 59.018 0.030 0.000 1.709 13 C CB -0.208 27.545 27.740 0.023 0.000 1.975 13 C HN 0.989 nan 8.230 nan 0.000 0.582 14 G N 1.348 110.175 108.800 0.046 0.000 2.175 14 G HA2 -0.210 3.750 3.960 0.000 0.000 0.244 14 G HA3 -0.210 3.750 3.960 0.000 0.000 0.244 14 G C -0.316 174.615 174.900 0.053 0.000 0.982 14 G CA 0.123 45.258 45.100 0.058 0.000 0.641 14 G HN 0.564 nan 8.290 nan 0.000 0.527 15 N N 0.355 119.078 118.700 0.039 0.000 2.458 15 N HA 0.421 5.161 4.740 0.000 0.000 0.258 15 N C 0.257 175.785 175.510 0.030 0.000 1.219 15 N CA 0.639 53.705 53.050 0.026 0.000 0.902 15 N CB 0.477 38.974 38.487 0.017 0.000 1.076 15 N HN 0.444 nan 8.380 nan 0.000 0.455 16 I N 1.654 122.230 120.570 0.010 0.000 2.534 16 I HA 0.300 4.471 4.170 0.000 0.000 0.288 16 I C -0.265 175.830 176.117 -0.038 0.000 1.077 16 I CA -0.993 60.303 61.300 -0.008 0.000 1.051 16 I CB 1.856 39.833 38.000 -0.038 0.000 1.234 16 I HN 0.144 nan 8.210 nan 0.000 0.425 17 V N 2.567 122.475 119.914 -0.009 0.000 3.040 17 V HA 0.734 4.854 4.120 0.000 0.000 0.312 17 V C -0.834 175.262 176.094 0.004 0.000 1.115 17 V CA -0.644 61.643 62.300 -0.022 0.000 0.998 17 V CB 2.033 33.857 31.823 0.001 0.000 1.042 17 V HN 0.870 nan 8.190 nan 0.000 0.433 18 E N 1.682 121.865 120.200 -0.028 0.000 2.199 18 E HA 0.701 5.051 4.350 0.000 0.000 0.269 18 E C -1.280 175.339 176.600 0.032 0.000 0.899 18 E CA -0.998 55.401 56.400 -0.000 0.000 0.772 18 E CB 2.251 31.906 29.700 -0.076 0.000 1.155 18 E HN 0.558 nan 8.360 nan 0.000 0.408 19 V N 4.886 124.848 119.914 0.081 0.000 2.508 19 V HA 0.014 4.134 4.120 0.000 0.000 0.281 19 V C 0.964 177.076 176.094 0.031 0.000 1.041 19 V CA 0.019 62.355 62.300 0.061 0.000 1.016 19 V CB 0.552 32.438 31.823 0.104 0.000 0.984 19 V HN 0.801 nan 8.190 nan 0.000 0.478 20 L N 3.209 124.439 121.223 0.012 0.000 2.425 20 L HA 0.303 4.643 4.340 0.000 0.000 0.215 20 L C 0.731 177.605 176.870 0.007 0.000 1.065 20 L CA 0.514 55.358 54.840 0.006 0.000 0.842 20 L CB 0.160 42.218 42.059 -0.002 0.000 1.033 20 L HN 0.707 nan 8.230 nan 0.000 0.474 21 N N -0.481 118.222 118.700 0.004 0.000 2.397 21 N HA 0.410 5.150 4.740 0.000 0.000 0.291 21 N C -0.204 175.306 175.510 0.000 0.000 1.065 21 N CA -0.240 52.812 53.050 0.002 0.000 0.884 21 N CB 1.763 40.248 38.487 -0.004 0.000 1.551 21 N HN 0.051 nan 8.380 nan 0.000 0.487 22 G N 0.647 109.450 108.800 0.006 0.000 2.653 22 G HA2 0.603 4.563 3.960 0.000 0.000 0.265 22 G HA3 0.603 4.563 3.960 0.000 0.000 0.265 22 G C -0.048 174.847 174.900 -0.007 0.000 1.237 22 G CA 0.120 45.223 45.100 0.005 0.000 0.946 22 G HN 0.745 nan 8.290 nan 0.000 0.522 23 G N -1.897 106.896 108.800 -0.011 0.000 2.441 23 G HA2 0.414 4.374 3.960 0.000 0.000 0.294 23 G HA3 0.414 4.374 3.960 0.000 0.000 0.294 23 G C 0.510 175.399 174.900 -0.018 0.000 1.393 23 G CA -0.078 45.012 45.100 -0.017 0.000 0.796 23 G HN 1.131 nan 8.290 nan 0.000 0.494 24 I N -1.317 119.242 120.570 -0.018 0.000 3.226 24 I HA 0.372 4.542 4.170 0.000 0.000 0.277 24 I C 1.111 177.213 176.117 -0.025 0.000 1.243 24 I CA 0.407 61.697 61.300 -0.016 0.000 1.459 24 I CB -0.069 37.924 38.000 -0.011 0.000 1.093 24 I HN 0.490 nan 8.210 nan 0.000 0.453 25 G N 2.057 110.836 108.800 -0.036 0.000 2.483 25 G HA2 0.159 4.119 3.960 0.000 0.000 0.248 25 G HA3 0.159 4.119 3.960 0.000 0.000 0.248 25 G C -0.717 174.141 174.900 -0.071 0.000 1.248 25 G CA -0.323 44.749 45.100 -0.046 0.000 0.838 25 G HN 0.462 nan 8.290 nan 0.000 0.566 26 E N 1.455 121.615 120.200 -0.067 0.000 2.259 26 E HA 0.226 4.576 4.350 0.000 0.000 0.281 26 E C 0.014 176.539 176.600 -0.124 0.000 1.027 26 E CA -0.523 55.823 56.400 -0.090 0.000 0.838 26 E CB 0.579 30.250 29.700 -0.047 0.000 1.066 26 E HN 0.305 nan 8.360 nan 0.000 0.401 27 L N 4.484 125.576 121.223 -0.219 0.000 2.410 27 L HA 0.232 4.572 4.340 0.000 0.000 0.273 27 L C -0.431 176.365 176.870 -0.123 0.000 1.152 27 L CA -0.410 54.300 54.840 -0.217 0.000 0.855 27 L CB 0.879 42.699 42.059 -0.399 0.000 1.129 27 L HN 0.368 nan 8.230 nan 0.000 0.463 28 V N 2.436 122.304 119.914 -0.077 0.000 2.823 28 V HA 0.555 4.675 4.120 0.000 0.000 0.312 28 V C -0.609 175.470 176.094 -0.025 0.000 1.072 28 V CA -0.612 61.665 62.300 -0.038 0.000 0.937 28 V CB 2.334 34.140 31.823 -0.029 0.000 1.013 28 V HN 0.919 nan 8.190 nan 0.000 0.430 29 C N 2.774 122.069 119.300 -0.007 0.000 3.090 29 C HA 0.518 4.978 4.460 0.000 0.000 0.347 29 C C 0.612 175.606 174.990 0.006 0.000 1.147 29 C CA -0.398 58.620 59.018 -0.001 0.000 1.305 29 C CB 0.282 28.025 27.740 0.006 0.000 1.692 29 C HN 1.219 nan 8.230 nan 0.000 0.506 30 C N 5.238 124.541 119.300 0.005 0.000 4.235 30 C HA -0.128 4.332 4.460 0.000 0.000 0.301 30 C C 0.828 175.822 174.990 0.007 0.000 1.409 30 C CA 1.315 60.338 59.018 0.007 0.000 2.024 30 C CB -2.752 24.996 27.740 0.013 0.000 1.286 30 C HN 1.106 nan 8.230 nan 0.000 0.746 31 N N -0.965 117.737 118.700 0.003 0.000 2.741 31 N HA -0.215 4.525 4.740 0.000 0.000 0.250 31 N C -0.091 175.422 175.510 0.005 0.000 1.115 31 N CA 2.050 55.101 53.050 0.003 0.000 0.724 31 N CB -0.813 37.676 38.487 0.003 0.000 1.090 31 N HN 1.086 nan 8.380 nan 0.000 0.558 32 Q N -1.660 118.145 119.800 0.008 0.000 2.482 32 Q HA 0.486 4.826 4.340 0.000 0.000 0.286 32 Q C -1.764 174.245 176.000 0.016 0.000 1.007 32 Q CA -0.972 54.838 55.803 0.013 0.000 0.801 32 Q CB 1.409 30.158 28.738 0.018 0.000 1.455 32 Q HN -0.127 nan 8.270 nan 0.000 0.398 33 D N 2.297 122.710 120.400 0.021 0.000 2.493 33 D HA 0.099 4.739 4.640 0.000 0.000 0.240 33 D C 0.031 176.365 176.300 0.056 0.000 1.142 33 D CA 0.726 54.744 54.000 0.029 0.000 0.872 33 D CB 0.510 41.334 40.800 0.040 0.000 1.173 33 D HN 0.452 nan 8.370 nan 0.000 0.467 34 M N 1.461 121.099 119.600 0.064 0.000 2.238 34 M HA 0.025 4.505 4.480 0.000 0.000 0.347 34 M C 0.798 177.242 176.300 0.239 0.000 1.173 34 M CA 0.157 55.536 55.300 0.131 0.000 1.147 34 M CB 0.701 33.373 32.600 0.119 0.000 1.547 34 M HN 0.094 nan 8.290 nan 0.000 0.455 35 K N 2.914 123.426 120.400 0.188 0.000 2.297 35 K HA 0.252 4.572 4.320 0.000 0.000 0.286 35 K C -1.007 175.629 176.600 0.059 0.000 1.053 35 K CA -0.662 55.704 56.287 0.131 0.000 0.940 35 K CB 0.718 33.259 32.500 0.069 0.000 1.019 35 K HN 0.508 nan 8.250 nan 0.000 0.475 36 L N 5.606 126.781 121.223 -0.080 0.000 2.418 36 L HA 0.153 4.493 4.340 0.000 0.000 0.274 36 L C -0.516 176.217 176.870 -0.229 0.000 1.135 36 L CA 0.404 54.954 54.840 -0.484 0.000 0.870 36 L CB 0.590 42.413 42.059 -0.392 0.000 1.154 36 L HN 0.658 nan 8.230 nan 0.000 0.462 37 M N 4.566 124.047 119.600 -0.199 0.000 2.664 37 M HA 0.223 4.703 4.480 0.000 0.000 0.332 37 M C 0.173 176.494 176.300 0.035 0.000 1.354 37 M CA 0.172 55.461 55.300 -0.018 0.000 1.399 37 M CB -0.652 31.999 32.600 0.084 0.000 1.224 37 M HN 0.582 nan 8.290 nan 0.000 0.479 38 S N 2.031 117.692 115.700 -0.066 0.000 2.549 38 S HA 0.171 4.641 4.470 0.000 0.000 0.279 38 S C 0.325 174.810 174.600 -0.193 0.000 1.321 38 S CA -0.455 57.680 58.200 -0.108 0.000 1.054 38 S CB 0.470 63.595 63.200 -0.125 0.000 0.899 38 S HN 0.477 nan 8.310 nan 0.000 0.497 39 E N 2.739 122.774 120.200 -0.276 0.000 2.392 39 E HA 0.122 4.472 4.350 0.000 0.000 0.264 39 E C 0.257 176.551 176.600 -0.511 0.000 1.024 39 E CA -0.164 55.965 56.400 -0.452 0.000 0.903 39 E CB 0.092 29.516 29.700 -0.460 0.000 0.963 39 E HN 0.482 nan 8.360 nan 0.000 0.432 40 N N 1.106 119.264 118.700 -0.903 0.000 2.727 40 N HA -0.196 4.544 4.740 0.000 0.000 0.249 40 N C 0.283 175.385 175.510 -0.680 0.000 1.048 40 N CA 1.444 53.866 53.050 -1.046 0.000 0.714 40 N CB -1.933 36.348 38.487 -0.343 0.000 0.959 40 N HN 0.716 nan 8.380 nan 0.000 0.544 41 T N -5.398 108.767 114.554 -0.648 0.000 2.978 41 T HA 0.214 4.564 4.350 0.000 0.000 0.248 41 T C 0.755 175.316 174.700 -0.232 0.000 1.018 41 T CA 0.071 61.976 62.100 -0.325 0.000 1.026 41 T CB 0.415 69.145 68.868 -0.229 0.000 1.032 41 T HN -0.005 nan 8.240 nan 0.000 0.485 42 V N 3.563 123.303 119.914 -0.289 0.000 2.637 42 V HA 0.207 4.327 4.120 0.000 0.000 0.296 42 V C 0.432 176.596 176.094 0.116 0.000 1.046 42 V CA -0.455 61.819 62.300 -0.043 0.000 1.066 42 V CB 0.772 32.623 31.823 0.045 0.000 0.968 42 V HN 0.439 nan 8.190 nan 0.000 0.483 43 D N 4.201 124.657 120.400 0.094 0.000 2.498 43 D HA 0.435 5.076 4.640 0.000 0.000 0.229 43 D C 0.075 176.437 176.300 0.104 0.000 1.188 43 D CA 0.350 54.412 54.000 0.103 0.000 1.028 43 D CB 0.084 40.918 40.800 0.057 0.000 1.087 43 D HN 0.741 nan 8.370 nan 0.000 0.510 44 A N 1.893 124.789 122.820 0.127 0.000 2.486 44 A HA 0.796 5.116 4.320 0.000 0.000 0.289 44 A C -0.510 177.008 177.584 -0.110 0.000 1.176 44 A CA -0.514 51.463 52.037 -0.100 0.000 0.757 44 A CB 1.091 19.833 19.000 -0.430 0.000 1.337 44 A HN 0.469 nan 8.150 nan 0.000 0.423 45 A N 0.540 123.278 122.820 -0.138 0.000 2.496 45 A HA 0.313 4.634 4.320 0.000 0.000 0.278 45 A C 0.846 178.352 177.584 -0.131 0.000 1.137 45 A CA 0.217 52.203 52.037 -0.086 0.000 0.805 45 A CB -0.459 18.489 19.000 -0.086 0.000 1.077 45 A HN 0.771 nan 8.150 nan 0.000 0.513 46 K N 1.582 121.898 120.400 -0.140 0.000 2.147 46 K HA -0.152 4.168 4.320 0.000 0.000 0.205 46 K C 1.762 178.259 176.600 -0.171 0.000 1.049 46 K CA 1.492 57.663 56.287 -0.193 0.000 0.936 46 K CB 0.127 32.618 32.500 -0.015 0.000 0.722 46 K HN 0.916 nan 8.250 nan 0.000 0.446 47 E N 1.543 121.670 120.200 -0.122 0.000 2.418 47 E HA -0.180 4.170 4.350 0.000 0.000 0.197 47 E C 0.859 177.363 176.600 -0.161 0.000 1.026 47 E CA 1.206 57.540 56.400 -0.111 0.000 0.862 47 E CB 0.102 29.754 29.700 -0.080 0.000 0.799 47 E HN 0.261 nan 8.360 nan 0.000 0.518 48 K N -0.901 119.354 120.400 -0.241 0.000 2.373 48 K HA 0.157 4.477 4.320 0.000 0.000 0.200 48 K C 0.851 177.104 176.600 -0.578 0.000 1.054 48 K CA 0.213 56.288 56.287 -0.354 0.000 1.065 48 K CB 0.394 32.647 32.500 -0.412 0.000 0.886 48 K HN 0.184 nan 8.250 nan 0.000 0.546 49 H N -0.859 117.929 119.070 -0.471 0.000 2.657 49 H HA 0.148 4.704 4.556 0.000 0.000 0.262 49 H C 0.042 175.062 175.328 -0.512 0.000 0.965 49 H CA -0.248 55.346 56.048 -0.757 0.000 1.184 49 H CB 0.749 29.440 29.762 -1.785 0.000 1.443 49 H HN -0.218 nan 8.280 nan 0.000 0.462 50 V N 4.551 124.321 119.914 -0.240 0.000 2.493 50 V HA 0.046 4.166 4.120 0.000 0.000 0.292 50 V C -2.054 174.044 176.094 0.007 0.000 1.016 50 V CA -1.246 61.073 62.300 0.032 0.000 1.097 50 V CB 0.574 32.435 31.823 0.064 0.000 0.947 50 V HN 0.127 nan 8.190 nan 0.000 0.479 51 P HA 0.133 nan 4.420 nan 0.000 0.268 51 P C -0.719 176.599 177.300 0.031 0.000 1.205 51 P CA 0.017 63.140 63.100 0.039 0.000 0.771 51 P CB 0.535 32.274 31.700 0.066 0.000 0.858 52 V N 5.203 125.134 119.914 0.029 0.000 2.357 52 V HA 0.327 4.447 4.120 0.000 0.000 0.284 52 V C 0.310 176.437 176.094 0.056 0.000 1.018 52 V CA -0.399 61.919 62.300 0.032 0.000 0.841 52 V CB 0.955 32.789 31.823 0.018 0.000 0.991 52 V HN 0.382 nan 8.190 nan 0.000 0.437 53 I N 4.400 125.006 120.570 0.059 0.000 2.331 53 I HA 0.470 4.640 4.170 0.000 0.000 0.292 53 I C 0.156 176.353 176.117 0.133 0.000 0.998 53 I CA -0.109 61.248 61.300 0.095 0.000 1.267 53 I CB 1.321 39.345 38.000 0.041 0.000 1.386 53 I HN 0.652 nan 8.210 nan 0.000 0.476 54 E N 6.156 126.465 120.200 0.181 0.000 2.216 54 E HA 0.242 4.593 4.350 0.000 0.000 0.260 54 E C -0.871 175.841 176.600 0.186 0.000 0.880 54 E CA -1.043 55.448 56.400 0.151 0.000 0.765 54 E CB 1.342 31.095 29.700 0.088 0.000 1.174 54 E HN 0.320 nan 8.360 nan 0.000 0.417 55 K N 5.533 126.019 120.400 0.142 0.000 2.412 55 K HA 0.178 4.498 4.320 0.000 0.000 0.284 55 K C -0.376 176.162 176.600 -0.102 0.000 1.046 55 K CA 0.075 56.319 56.287 -0.073 0.000 0.999 55 K CB 0.021 32.480 32.500 -0.068 0.000 0.941 55 K HN 0.551 nan 8.250 nan 0.000 0.474 56 I N -1.093 119.376 120.570 -0.168 0.000 3.436 56 I HA 0.506 4.676 4.170 0.000 0.000 0.300 56 I C -0.468 175.580 176.117 -0.115 0.000 1.131 56 I CA -1.251 59.992 61.300 -0.093 0.000 1.001 56 I CB 1.255 39.232 38.000 -0.038 0.000 1.305 56 I HN 0.383 nan 8.210 nan 0.000 0.494 57 D N 1.309 121.670 120.400 -0.065 0.000 2.349 57 D HA 0.334 4.974 4.640 0.000 0.000 0.266 57 D C 0.983 177.254 176.300 -0.049 0.000 1.293 57 D CA 1.621 55.589 54.000 -0.054 0.000 0.926 57 D CB 0.132 40.914 40.800 -0.030 0.000 1.090 57 D HN 0.969 nan 8.370 nan 0.000 0.502 58 G N 2.097 110.859 108.800 -0.064 0.000 2.199 58 G HA2 -0.101 3.859 3.960 0.000 0.000 0.254 58 G HA3 -0.101 3.859 3.960 0.000 0.000 0.254 58 G C 0.700 175.575 174.900 -0.041 0.000 0.982 58 G CA 0.124 45.202 45.100 -0.037 0.000 0.632 58 G HN 1.142 nan 8.290 nan 0.000 0.529 59 G N -1.513 107.216 108.800 -0.119 0.000 2.565 59 G HA2 0.593 4.553 3.960 0.000 0.000 0.142 59 G HA3 0.593 4.553 3.960 0.000 0.000 0.142 59 G C -1.475 173.216 174.900 -0.348 0.000 1.181 59 G CA -0.030 44.998 45.100 -0.121 0.000 1.066 59 G HN 0.732 nan 8.290 nan 0.000 0.530 60 Y N 0.095 120.475 120.300 0.133 0.000 2.553 60 Y HA 0.709 5.259 4.550 0.000 0.000 0.347 60 Y C 0.023 176.011 175.900 0.146 0.000 1.019 60 Y CA -0.800 57.381 58.100 0.134 0.000 1.032 60 Y CB 2.693 41.245 38.460 0.153 0.000 1.284 60 Y HN 0.483 nan 8.280 nan 0.000 0.466 61 K N 2.136 122.696 120.400 0.267 0.000 2.323 61 K HA 0.750 5.071 4.320 0.000 0.000 0.259 61 K C -2.005 174.703 176.600 0.181 0.000 0.947 61 K CA -0.538 55.841 56.287 0.154 0.000 0.819 61 K CB 1.240 33.787 32.500 0.079 0.000 1.109 61 K HN 0.538 nan 8.250 nan 0.000 0.429 62 V N 5.164 125.182 119.914 0.173 0.000 2.448 62 V HA 0.406 4.527 4.120 0.000 0.000 0.295 62 V C -0.664 175.490 176.094 0.100 0.000 1.025 62 V CA -0.754 61.648 62.300 0.170 0.000 0.859 62 V CB 1.452 33.445 31.823 0.283 0.000 0.988 62 V HN 0.863 nan 8.190 nan 0.000 0.431 63 K N 3.108 123.549 120.400 0.067 0.000 2.395 63 K HA 0.906 5.226 4.320 0.000 0.000 0.247 63 K C -1.798 174.809 176.600 0.011 0.000 0.973 63 K CA -0.911 55.396 56.287 0.033 0.000 0.828 63 K CB 2.655 35.165 32.500 0.018 0.000 1.272 63 K HN 0.268 nan 8.250 nan 0.000 0.439 64 V N 1.742 121.646 119.914 -0.016 0.000 2.380 64 V HA 0.504 4.624 4.120 0.000 0.000 0.286 64 V C 0.000 176.050 176.094 -0.074 0.000 1.015 64 V CA -0.256 62.006 62.300 -0.064 0.000 0.834 64 V CB 0.823 32.581 31.823 -0.107 0.000 1.009 64 V HN 1.075 nan 8.190 nan 0.000 0.428 65 G N 2.667 111.409 108.800 -0.097 0.000 3.356 65 G HA2 0.588 4.548 3.960 0.000 0.000 0.178 65 G HA3 0.588 4.548 3.960 0.000 0.000 0.178 65 G C 1.097 175.959 174.900 -0.064 0.000 1.130 65 G CA 0.374 45.417 45.100 -0.095 0.000 0.800 65 G HN 0.706 nan 8.290 nan 0.000 0.669 66 A N -1.114 121.667 122.820 -0.065 0.000 1.940 66 A HA 0.281 4.602 4.320 0.000 0.000 0.219 66 A C 0.922 178.476 177.584 -0.050 0.000 1.176 66 A CA 1.395 53.405 52.037 -0.045 0.000 0.631 66 A CB -0.568 18.406 19.000 -0.042 0.000 0.814 66 A HN 0.558 nan 8.150 nan 0.000 0.446 67 V N -0.075 119.795 119.914 -0.073 0.000 2.435 67 V HA 0.564 4.684 4.120 0.000 0.000 0.290 67 V C 0.567 176.608 176.094 -0.088 0.000 1.030 67 V CA -0.801 61.453 62.300 -0.076 0.000 0.881 67 V CB 1.028 32.797 31.823 -0.089 0.000 0.983 67 V HN 0.532 nan 8.190 nan 0.000 0.445 68 A N 4.113 126.892 122.820 -0.069 0.000 2.566 68 A HA 0.091 4.411 4.320 0.000 0.000 0.245 68 A C 0.336 177.866 177.584 -0.091 0.000 1.056 68 A CA 0.253 52.254 52.037 -0.060 0.000 0.757 68 A CB -0.394 18.580 19.000 -0.044 0.000 0.979 68 A HN 0.939 nan 8.150 nan 0.000 0.508 69 H N 3.311 122.268 119.070 -0.189 0.000 2.629 69 H HA 0.277 4.833 4.556 0.000 0.000 0.357 69 H C -2.365 172.839 175.328 -0.208 0.000 1.121 69 H CA -1.497 54.393 56.048 -0.265 0.000 1.406 69 H CB 0.755 30.306 29.762 -0.352 0.000 1.456 69 H HN 0.363 nan 8.280 nan 0.000 0.579 70 P HA -0.001 nan 4.420 nan 0.000 0.268 70 P C -0.063 177.214 177.300 -0.039 0.000 1.208 70 P CA 0.133 63.053 63.100 -0.299 0.000 0.777 70 P CB 0.505 31.944 31.700 -0.435 0.000 0.875 71 M N 1.115 120.723 119.600 0.015 0.000 3.124 71 M HA 0.212 4.692 4.480 0.000 0.000 0.298 71 M C -0.300 176.025 176.300 0.041 0.000 1.403 71 M CA -0.263 55.095 55.300 0.097 0.000 0.651 71 M CB 0.176 32.818 32.600 0.070 0.000 1.412 71 M HN 0.260 nan 8.290 nan 0.000 0.477 72 E N 0.778 121.021 120.200 0.072 0.000 2.314 72 E HA 0.196 4.546 4.350 0.000 0.000 0.262 72 E C 0.882 177.502 176.600 0.034 0.000 1.093 72 E CA -0.290 56.142 56.400 0.053 0.000 0.908 72 E CB 1.284 31.044 29.700 0.100 0.000 1.091 72 E HN 0.225 nan 8.360 nan 0.000 0.425 73 E N 1.232 121.423 120.200 -0.014 0.000 2.147 73 E HA -0.226 4.125 4.350 0.000 0.000 0.199 73 E C 1.385 178.039 176.600 0.090 0.000 1.005 73 E CA 2.072 58.441 56.400 -0.052 0.000 0.810 73 E CB -0.085 29.606 29.700 -0.016 0.000 0.736 73 E HN 0.538 nan 8.360 nan 0.000 0.460 74 K N 0.542 121.051 120.400 0.181 0.000 2.387 74 K HA 0.060 4.380 4.320 0.000 0.000 0.203 74 K C 0.114 176.925 176.600 0.351 0.000 1.030 74 K CA 0.184 56.620 56.287 0.247 0.000 1.099 74 K CB -0.096 32.492 32.500 0.145 0.000 0.863 74 K HN 0.327 nan 8.250 nan 0.000 0.529 75 H N -0.404 118.847 119.070 0.303 0.000 3.221 75 H HA 0.453 5.009 4.556 0.000 0.000 0.324 75 H C -1.865 173.720 175.328 0.428 0.000 1.212 75 H CA -0.836 55.377 56.048 0.275 0.000 1.624 75 H CB 0.618 30.481 29.762 0.167 0.000 1.899 75 H HN 0.342 nan 8.280 nan 0.000 0.538 76 Y N 2.602 122.991 120.300 0.149 0.000 2.689 76 Y HA 0.424 4.975 4.550 0.000 0.000 0.333 76 Y C -1.908 173.979 175.900 -0.022 0.000 1.208 76 Y CA -1.706 56.426 58.100 0.054 0.000 1.055 76 Y CB 0.630 39.129 38.460 0.064 0.000 1.304 76 Y HN 0.176 nan 8.280 nan 0.000 0.455 77 I N 3.290 123.807 120.570 -0.089 0.000 2.322 77 I HA 0.170 4.340 4.170 0.000 0.000 0.292 77 I C 0.871 176.922 176.117 -0.111 0.000 1.060 77 I CA 0.117 61.264 61.300 -0.253 0.000 1.309 77 I CB 0.992 38.869 38.000 -0.204 0.000 1.415 77 I HN 0.870 nan 8.210 nan 0.000 0.492 78 Q N 5.107 124.738 119.800 -0.282 0.000 2.172 78 Q HA -0.076 4.264 4.340 0.000 0.000 0.200 78 Q C -0.475 175.789 176.000 0.439 0.000 0.964 78 Q CA 1.320 57.154 55.803 0.052 0.000 0.855 78 Q CB 0.242 29.027 28.738 0.078 0.000 0.918 78 Q HN 0.792 nan 8.270 nan 0.000 0.444 79 W N -1.549 119.846 121.300 0.159 0.000 3.057 79 W HA 0.609 5.269 4.660 0.000 0.000 0.328 79 W C -2.101 174.461 176.519 0.071 0.000 1.232 79 W CA -0.950 56.429 57.345 0.057 0.000 1.187 79 W CB 0.414 29.759 29.460 -0.192 0.000 1.417 79 W HN -0.296 nan 8.180 nan 0.000 0.569 80 I N 2.101 122.882 120.570 0.352 0.000 2.498 80 I HA 0.358 4.528 4.170 0.000 0.000 0.290 80 I C -0.649 175.724 176.117 0.427 0.000 1.032 80 I CA -0.960 60.541 61.300 0.334 0.000 1.073 80 I CB 2.130 40.314 38.000 0.307 0.000 1.251 80 I HN 0.610 nan 8.210 nan 0.000 0.426 81 E N 5.916 126.298 120.200 0.303 0.000 2.222 81 E HA 0.532 4.883 4.350 0.000 0.000 0.267 81 E C -1.908 174.587 176.600 -0.175 0.000 0.884 81 E CA -0.851 55.600 56.400 0.086 0.000 0.764 81 E CB 2.641 32.443 29.700 0.170 0.000 1.169 81 E HN 0.387 nan 8.360 nan 0.000 0.413 82 L N 5.459 126.357 121.223 -0.543 0.000 2.333 82 L HA 0.458 4.798 4.340 0.000 0.000 0.280 82 L C -1.582 175.046 176.870 -0.402 0.000 1.004 82 L CA -0.434 54.045 54.840 -0.602 0.000 0.820 82 L CB 1.266 42.656 42.059 -1.115 0.000 1.247 82 L HN 0.544 nan 8.230 nan 0.000 0.416 83 L N 5.404 126.458 121.223 -0.281 0.000 2.313 83 L HA 0.884 5.224 4.340 0.000 0.000 0.283 83 L C -0.350 176.384 176.870 -0.226 0.000 1.013 83 L CA -0.617 54.096 54.840 -0.213 0.000 0.816 83 L CB 1.645 43.627 42.059 -0.128 0.000 1.236 83 L HN 0.759 nan 8.230 nan 0.000 0.419 84 A N 2.525 125.210 122.820 -0.225 0.000 2.442 84 A HA 0.560 4.880 4.320 0.000 0.000 0.284 84 A C -0.263 177.240 177.584 -0.135 0.000 1.058 84 A CA -0.463 51.463 52.037 -0.186 0.000 0.738 84 A CB 0.909 19.778 19.000 -0.217 0.000 1.242 84 A HN 0.876 nan 8.150 nan 0.000 0.421 85 D N 1.111 121.456 120.400 -0.090 0.000 3.996 85 D HA -0.201 4.440 4.640 0.000 0.000 0.140 85 D C -0.203 176.064 176.300 -0.056 0.000 0.829 85 D CA 1.892 55.856 54.000 -0.060 0.000 1.111 85 D CB -0.369 40.402 40.800 -0.049 0.000 0.516 85 D HN 0.618 nan 8.370 nan 0.000 0.517 86 D N 1.824 122.198 120.400 -0.043 0.000 2.427 86 D HA 0.188 4.828 4.640 0.000 0.000 0.224 86 D C -0.221 176.064 176.300 -0.025 0.000 1.157 86 D CA 0.298 54.282 54.000 -0.027 0.000 0.828 86 D CB 0.161 40.956 40.800 -0.008 0.000 0.974 86 D HN 0.125 nan 8.370 nan 0.000 0.498 87 K N -0.313 120.044 120.400 -0.071 0.000 2.164 87 K HA 0.540 4.860 4.320 0.000 0.000 0.258 87 K C -0.791 175.745 176.600 -0.108 0.000 0.951 87 K CA -0.527 55.708 56.287 -0.088 0.000 0.844 87 K CB 2.265 34.599 32.500 -0.276 0.000 1.099 87 K HN -0.112 nan 8.250 nan 0.000 0.435 88 C N 3.573 122.893 119.300 0.033 0.000 2.654 88 C HA 0.336 4.796 4.460 0.000 0.000 0.315 88 C C -1.199 173.928 174.990 0.230 0.000 1.054 88 C CA -1.124 57.914 59.018 0.033 0.000 1.419 88 C CB -0.717 27.034 27.740 0.018 0.000 1.889 88 C HN 0.630 nan 8.230 nan 0.000 0.447 89 Y N 1.542 121.743 120.300 -0.165 0.000 2.326 89 Y HA 0.568 5.118 4.550 0.000 0.000 0.337 89 Y C 0.867 176.689 175.900 -0.129 0.000 1.023 89 Y CA -0.529 57.497 58.100 -0.124 0.000 1.143 89 Y CB 1.338 39.718 38.460 -0.134 0.000 1.183 89 Y HN 0.459 nan 8.280 nan 0.000 0.485 90 T N 3.721 118.340 114.554 0.108 0.000 2.824 90 T HA 0.360 4.710 4.350 0.000 0.000 0.282 90 T C -0.840 173.889 174.700 0.049 0.000 0.993 90 T CA -0.827 61.267 62.100 -0.009 0.000 0.967 90 T CB 1.571 70.218 68.868 -0.368 0.000 0.960 90 T HN 0.402 nan 8.240 nan 0.000 0.441 91 Q N 2.795 122.679 119.800 0.140 0.000 2.357 91 Q HA 0.535 4.875 4.340 0.000 0.000 0.266 91 Q C -1.636 174.411 176.000 0.079 0.000 1.021 91 Q CA -0.496 55.383 55.803 0.127 0.000 0.784 91 Q CB 0.242 29.056 28.738 0.127 0.000 1.243 91 Q HN 0.503 nan 8.270 nan 0.000 0.465 92 F N 3.256 123.342 119.950 0.225 0.000 2.389 92 F HA 0.443 4.970 4.527 0.000 0.000 0.337 92 F C 0.116 176.051 175.800 0.225 0.000 1.112 92 F CA -0.179 57.983 58.000 0.269 0.000 1.192 92 F CB 0.656 39.772 39.000 0.194 0.000 1.185 92 F HN 0.436 nan 8.300 nan 0.000 0.552 93 L N 1.925 123.425 121.223 0.461 0.000 2.256 93 L HA 0.636 4.976 4.340 0.000 0.000 0.261 93 L C -0.691 176.381 176.870 0.338 0.000 1.022 93 L CA -1.152 53.883 54.840 0.325 0.000 0.828 93 L CB 2.197 44.421 42.059 0.275 0.000 1.374 93 L HN 0.490 nan 8.230 nan 0.000 0.436 94 K N 0.273 120.785 120.400 0.185 0.000 2.477 94 K HA 0.494 4.814 4.320 0.000 0.000 0.255 94 K C -2.672 173.857 176.600 -0.118 0.000 0.952 94 K CA -1.838 54.459 56.287 0.016 0.000 0.826 94 K CB 2.149 34.651 32.500 0.004 0.000 1.331 94 K HN 0.161 nan 8.250 nan 0.000 0.437 95 P HA -0.042 nan 4.420 nan 0.000 0.267 95 P C 0.565 177.796 177.300 -0.114 0.000 1.200 95 P CA 1.021 63.944 63.100 -0.295 0.000 0.772 95 P CB 0.499 31.967 31.700 -0.387 0.000 0.855 96 G N 0.544 109.310 108.800 -0.056 0.000 2.268 96 G HA2 -0.233 3.727 3.960 0.000 0.000 0.240 96 G HA3 -0.233 3.727 3.960 0.000 0.000 0.240 96 G C 0.166 175.060 174.900 -0.009 0.000 1.010 96 G CA -0.207 44.876 45.100 -0.029 0.000 0.618 96 G HN 0.580 nan 8.290 nan 0.000 0.516 97 Q N 0.476 120.278 119.800 0.004 0.000 2.249 97 Q HA 0.677 5.017 4.340 0.000 0.000 0.226 97 Q C 0.510 176.526 176.000 0.027 0.000 0.983 97 Q CA -0.139 55.676 55.803 0.020 0.000 0.930 97 Q CB 1.177 29.939 28.738 0.039 0.000 1.193 97 Q HN 0.752 nan 8.270 nan 0.000 0.508 98 A N 2.234 125.067 122.820 0.022 0.000 2.388 98 A HA 0.285 4.606 4.320 0.000 0.000 0.257 98 A C -2.015 175.587 177.584 0.031 0.000 1.095 98 A CA -1.309 50.739 52.037 0.018 0.000 0.791 98 A CB -0.150 18.854 19.000 0.007 0.000 1.029 98 A HN 0.464 nan 8.150 nan 0.000 0.489 99 P HA 0.141 nan 4.420 nan 0.000 0.230 99 P C -0.853 176.460 177.300 0.021 0.000 1.791 99 P CA 0.356 63.474 63.100 0.031 0.000 1.020 99 P CB -0.627 31.087 31.700 0.023 0.000 1.977 100 E N 0.547 120.761 120.200 0.024 0.000 2.423 100 E HA 0.804 5.154 4.350 0.000 0.000 0.280 100 E C -1.812 174.779 176.600 -0.015 0.000 1.030 100 E CA -1.407 55.002 56.400 0.015 0.000 0.812 100 E CB 1.717 31.421 29.700 0.006 0.000 1.313 100 E HN 0.060 nan 8.360 nan 0.000 0.456 101 A N 0.829 123.612 122.820 -0.061 0.000 2.572 101 A HA 0.630 4.950 4.320 0.000 0.000 0.295 101 A C -1.474 175.877 177.584 -0.389 0.000 1.072 101 A CA -0.710 51.174 52.037 -0.256 0.000 0.691 101 A CB 2.047 20.840 19.000 -0.344 0.000 1.291 101 A HN 0.313 nan 8.150 nan 0.000 0.404 102 V N 1.281 120.895 119.914 -0.501 0.000 2.495 102 V HA 0.649 4.769 4.120 0.000 0.000 0.298 102 V C -1.392 174.400 176.094 -0.502 0.000 1.031 102 V CA -0.226 61.872 62.300 -0.337 0.000 0.871 102 V CB 1.153 32.896 31.823 -0.134 0.000 0.988 102 V HN 0.665 nan 8.190 nan 0.000 0.432 103 F N 4.553 124.596 119.950 0.156 0.000 2.507 103 F HA 0.548 5.075 4.527 0.000 0.000 0.328 103 F C -0.043 175.871 175.800 0.191 0.000 1.136 103 F CA -0.686 57.440 58.000 0.209 0.000 0.930 103 F CB 1.530 40.676 39.000 0.244 0.000 1.166 103 F HN 0.171 nan 8.300 nan 0.000 0.436 104 L N 5.659 127.084 121.223 0.337 0.000 2.295 104 L HA 0.542 4.882 4.340 0.000 0.000 0.288 104 L C -0.353 176.680 176.870 0.271 0.000 1.079 104 L CA -0.046 54.930 54.840 0.226 0.000 0.830 104 L CB 0.614 42.764 42.059 0.152 0.000 1.200 104 L HN 0.650 nan 8.230 nan 0.000 0.438 105 I N 1.587 122.279 120.570 0.204 0.000 3.006 105 I HA 0.431 4.601 4.170 0.000 0.000 0.306 105 I C -0.358 175.818 176.117 0.098 0.000 1.250 105 I CA -0.322 61.064 61.300 0.143 0.000 0.996 105 I CB 2.438 40.478 38.000 0.067 0.000 1.261 105 I HN 0.545 nan 8.210 nan 0.000 0.442 106 E N 5.033 125.272 120.200 0.065 0.000 2.173 106 E HA 0.777 5.127 4.350 0.000 0.000 0.249 106 E C -1.000 175.632 176.600 0.054 0.000 0.923 106 E CA -0.037 56.394 56.400 0.050 0.000 0.754 106 E CB 1.427 31.148 29.700 0.036 0.000 1.177 106 E HN 0.952 nan 8.360 nan 0.000 0.430 107 A N 0.464 123.348 122.820 0.107 0.000 2.547 107 A HA 0.744 5.064 4.320 0.000 0.000 0.298 107 A C 0.680 178.378 177.584 0.190 0.000 1.062 107 A CA 0.164 52.262 52.037 0.101 0.000 0.748 107 A CB 0.982 20.007 19.000 0.042 0.000 1.288 107 A HN 1.403 nan 8.150 nan 0.000 0.396 108 A N 1.222 124.113 122.820 0.118 0.000 2.072 108 A HA 0.353 4.673 4.320 0.000 0.000 0.216 108 A C 1.012 178.664 177.584 0.113 0.000 1.156 108 A CA 1.614 53.736 52.037 0.141 0.000 0.701 108 A CB -0.110 18.933 19.000 0.073 0.000 0.816 108 A HN 0.745 nan 8.150 nan 0.000 0.458 109 K N 0.280 120.701 120.400 0.035 0.000 2.394 109 K HA 0.507 4.827 4.320 0.000 0.000 0.260 109 K C -0.839 175.693 176.600 -0.113 0.000 0.967 109 K CA -0.294 55.973 56.287 -0.034 0.000 0.855 109 K CB 1.461 33.944 32.500 -0.028 0.000 1.101 109 K HN 0.306 nan 8.250 nan 0.000 0.433 110 V N 0.597 120.384 119.914 -0.211 0.000 3.130 110 V HA 0.770 4.890 4.120 0.000 0.000 0.310 110 V C -1.247 174.704 176.094 -0.238 0.000 1.158 110 V CA -0.921 61.204 62.300 -0.293 0.000 1.029 110 V CB 2.136 33.626 31.823 -0.556 0.000 1.057 110 V HN 0.312 nan 8.190 nan 0.000 0.436 111 V N 1.822 121.610 119.914 -0.210 0.000 2.531 111 V HA 0.886 5.006 4.120 0.000 0.000 0.301 111 V C 0.364 176.367 176.094 -0.152 0.000 1.034 111 V CA 0.089 62.299 62.300 -0.150 0.000 0.865 111 V CB 1.484 33.240 31.823 -0.111 0.000 0.995 111 V HN 1.468 nan 8.190 nan 0.000 0.424 112 A N 6.005 128.762 122.820 -0.104 0.000 2.330 112 A HA 0.915 5.235 4.320 0.000 0.000 0.327 112 A C -0.239 177.350 177.584 0.007 0.000 1.155 112 A CA -0.701 51.302 52.037 -0.057 0.000 0.803 112 A CB 1.050 20.040 19.000 -0.017 0.000 1.208 112 A HN 0.822 nan 8.150 nan 0.000 0.477 113 R N 0.400 120.938 120.500 0.062 0.000 2.854 113 R HA 0.827 5.168 4.340 0.000 0.000 0.271 113 R C -0.812 175.607 176.300 0.199 0.000 0.994 113 R CA -0.636 55.542 56.100 0.130 0.000 0.945 113 R CB 2.537 32.949 30.300 0.188 0.000 1.194 113 R HN 0.919 nan 8.270 nan 0.000 0.476 114 A N 1.222 124.167 122.820 0.209 0.000 2.572 114 A HA 0.577 4.897 4.320 0.000 0.000 0.295 114 A C -2.150 175.453 177.584 0.033 0.000 1.072 114 A CA -0.566 51.510 52.037 0.066 0.000 0.691 114 A CB 1.723 20.740 19.000 0.029 0.000 1.291 114 A HN 0.707 nan 8.150 nan 0.000 0.404 115 Y N 0.667 120.634 120.300 -0.555 0.000 2.346 115 Y HA 0.516 5.066 4.550 0.000 0.000 0.332 115 Y C -0.366 175.215 175.900 -0.533 0.000 0.985 115 Y CA -0.717 56.996 58.100 -0.644 0.000 1.112 115 Y CB 1.609 39.130 38.460 -1.563 0.000 1.170 115 Y HN 1.015 nan 8.280 nan 0.000 0.447 116 C N 7.960 126.837 119.300 -0.705 0.000 2.330 116 C HA 0.244 4.704 4.460 0.000 0.000 0.344 116 C C 1.468 176.122 174.990 -0.559 0.000 1.273 116 C CA -0.277 58.467 59.018 -0.457 0.000 1.879 116 C CB -0.384 27.316 27.740 -0.067 0.000 2.376 116 C HN 1.054 nan 8.230 nan 0.000 0.534 117 N N 4.924 123.449 118.700 -0.291 0.000 2.272 117 N HA -0.174 4.566 4.740 0.000 0.000 0.185 117 N C 1.085 176.538 175.510 -0.094 0.000 1.014 117 N CA 1.790 54.783 53.050 -0.095 0.000 0.870 117 N CB -0.054 38.373 38.487 -0.100 0.000 0.975 117 N HN 0.715 nan 8.380 nan 0.000 0.433 118 I N 0.366 120.856 120.570 -0.134 0.000 2.947 118 I HA -0.009 4.161 4.170 0.000 0.000 0.263 118 I C 0.954 176.825 176.117 -0.410 0.000 1.130 118 I CA 0.687 61.807 61.300 -0.300 0.000 1.448 118 I CB -1.152 36.527 38.000 -0.535 0.000 1.222 118 I HN 0.111 nan 8.210 nan 0.000 0.453 119 H N 0.898 119.949 119.070 -0.032 0.000 2.524 119 H HA 0.439 4.995 4.556 0.000 0.000 0.280 119 H C 1.199 176.506 175.328 -0.033 0.000 1.018 119 H CA 0.502 56.514 56.048 -0.061 0.000 1.165 119 H CB -0.051 29.567 29.762 -0.241 0.000 1.411 119 H HN 0.420 nan 8.280 nan 0.000 0.569 120 G N 0.292 108.935 108.800 -0.262 0.000 2.593 120 G HA2 -0.306 3.654 3.960 0.000 0.000 0.237 120 G HA3 -0.306 3.654 3.960 0.000 0.000 0.237 120 G C -0.692 173.974 174.900 -0.389 0.000 1.312 120 G CA -0.477 44.370 45.100 -0.422 0.000 0.896 120 G HN 0.583 nan 8.290 nan 0.000 0.574 121 H N -0.593 118.301 119.070 -0.293 0.000 2.580 121 H HA 0.506 5.063 4.556 0.000 0.000 0.322 121 H C -0.577 174.460 175.328 -0.485 0.000 1.082 121 H CA -0.524 55.443 56.048 -0.134 0.000 1.383 121 H CB 0.535 30.304 29.762 0.011 0.000 1.450 121 H HN 0.469 nan 8.280 nan 0.000 0.505 122 W N 3.902 125.212 121.300 0.018 0.000 3.033 122 W HA 0.347 5.008 4.660 0.000 0.000 0.336 122 W C -1.029 175.416 176.519 -0.124 0.000 1.173 122 W CA -0.758 56.540 57.345 -0.077 0.000 1.185 122 W CB 1.539 30.987 29.460 -0.020 0.000 1.425 122 W HN 0.544 nan 8.180 nan 0.000 0.536 123 K N 0.766 121.221 120.400 0.091 0.000 2.556 123 K HA 0.987 5.307 4.320 0.000 0.000 0.274 123 K C -1.455 175.171 176.600 0.043 0.000 0.966 123 K CA -1.098 55.198 56.287 0.015 0.000 0.865 123 K CB 2.176 34.611 32.500 -0.109 0.000 1.444 123 K HN 0.580 nan 8.250 nan 0.000 0.433 124 A N 0.869 123.697 122.820 0.013 0.000 2.606 124 A HA 0.645 4.965 4.320 0.000 0.000 0.293 124 A C -1.791 175.774 177.584 -0.031 0.000 1.082 124 A CA -0.719 51.322 52.037 0.007 0.000 0.685 124 A CB 1.698 20.714 19.000 0.026 0.000 1.284 124 A HN 0.923 nan 8.150 nan 0.000 0.408 125 E N 0.710 120.889 120.200 -0.035 0.000 2.408 125 E HA 0.573 4.923 4.350 0.000 0.000 0.275 125 E C -1.107 175.464 176.600 -0.048 0.000 0.935 125 E CA -0.958 55.406 56.400 -0.061 0.000 0.775 125 E CB 1.645 31.310 29.700 -0.059 0.000 1.277 125 E HN 0.696 nan 8.360 nan 0.000 0.455 126 N N 0.000 118.659 118.700 -0.068 0.000 1.763 126 N HA 0.000 4.740 4.740 0.000 0.000 0.220 126 N CA 0.000 53.032 53.050 -0.029 0.000 0.885 126 N CB 0.000 38.473 38.487 -0.023 0.000 1.341 126 N HN 0.000 nan 8.380 nan 0.000 0.667