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 2o6f_1_B DATA FIRST_RESID 29 DATA SEQUENCE DEFPIGEDRD VGPLHVGGVY FQPVEMHPAP GAQPSKEEAD CHIEADIHAN DATA SEQUENCE EAGKDLGYGV GDFVPYLRVV AFLQKHGSEK VQKVMFAPMN AGDGPHYGAN DATA SEQUENCE VKFEEGLGTY KVRFEIAAPS HDEYSLHIDE QTGVSGRFWS EPLVAEWDDF DATA SEQUENCE EWKGPQW 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 29 D HA 0.000 nan 4.640 nan 0.000 0.175 29 D C 0.000 176.051 176.300 -0.414 0.000 2.045 29 D CA 0.000 53.835 54.000 -0.275 0.000 0.868 29 D CB 0.000 40.771 40.800 -0.048 0.000 0.688 30 E N 1.324 121.180 120.200 -0.574 0.000 2.212 30 E HA 0.639 4.990 4.350 0.002 0.000 0.268 30 E C -0.765 175.414 176.600 -0.702 0.000 0.902 30 E CA -0.789 55.373 56.400 -0.397 0.000 0.779 30 E CB 1.925 31.513 29.700 -0.188 0.000 1.172 30 E HN 0.134 nan 8.360 nan 0.000 0.409 31 F N 2.709 122.608 119.950 -0.085 0.000 2.520 31 F HA 0.378 4.906 4.527 0.002 0.000 0.322 31 F C -2.129 173.664 175.800 -0.012 0.000 1.103 31 F CA -2.457 55.456 58.000 -0.144 0.000 0.926 31 F CB 1.480 40.209 39.000 -0.453 0.000 1.154 31 F HN 0.213 nan 8.300 nan 0.000 0.453 32 P HA 0.271 nan 4.420 nan 0.000 0.278 32 P C 0.558 178.028 177.300 0.283 0.000 1.238 32 P CA -0.117 63.097 63.100 0.190 0.000 0.794 32 P CB 1.690 33.468 31.700 0.130 0.000 0.955 33 I N 0.275 120.835 120.570 -0.016 0.000 2.584 33 I HA 0.110 4.281 4.170 0.002 0.000 0.255 33 I C 1.416 177.319 176.117 -0.356 0.000 1.145 33 I CA 1.339 62.482 61.300 -0.263 0.000 1.462 33 I CB -0.200 37.240 38.000 -0.933 0.000 1.102 33 I HN 0.595 nan 8.210 nan 0.000 0.433 34 G N -0.261 108.252 108.800 -0.479 0.000 2.325 34 G HA2 0.137 4.098 3.960 0.002 0.000 0.295 34 G HA3 0.137 4.098 3.960 0.002 0.000 0.295 34 G C -1.537 173.427 174.900 0.107 0.000 1.274 34 G CA -0.693 44.317 45.100 -0.151 0.000 0.857 34 G HN -0.117 nan 8.290 nan 0.000 0.499 35 E N 0.636 121.065 120.200 0.381 0.000 2.383 35 E HA 0.401 4.752 4.350 0.002 0.000 0.264 35 E C -0.146 176.709 176.600 0.424 0.000 1.050 35 E CA -0.139 56.455 56.400 0.322 0.000 0.896 35 E CB 0.483 30.324 29.700 0.236 0.000 0.982 35 E HN 0.316 nan 8.360 nan 0.000 0.424 36 D N 2.397 122.951 120.400 0.256 0.000 2.419 36 D HA 0.072 4.713 4.640 0.002 0.000 0.236 36 D C -0.105 176.222 176.300 0.045 0.000 1.165 36 D CA 0.496 54.590 54.000 0.157 0.000 0.882 36 D CB 0.512 41.357 40.800 0.076 0.000 1.201 36 D HN 0.153 nan 8.370 nan 0.000 0.443 37 R N 1.509 121.955 120.500 -0.089 0.000 2.740 37 R HA 0.433 4.774 4.340 0.002 0.000 0.282 37 R C -0.769 175.414 176.300 -0.196 0.000 0.969 37 R CA -0.668 55.338 56.100 -0.155 0.000 0.918 37 R CB 1.447 31.593 30.300 -0.256 0.000 1.175 37 R HN 0.386 nan 8.270 nan 0.000 0.464 38 D N 1.495 121.829 120.400 -0.109 0.000 2.425 38 D HA 0.262 4.903 4.640 0.002 0.000 0.240 38 D C -1.030 175.213 176.300 -0.096 0.000 1.080 38 D CA -0.228 53.740 54.000 -0.054 0.000 0.836 38 D CB 2.613 43.435 40.800 0.037 0.000 1.125 38 D HN 0.016 nan 8.370 nan 0.000 0.525 39 V N 2.801 122.638 119.914 -0.129 0.000 2.488 39 V HA 0.573 4.694 4.120 0.002 0.000 0.293 39 V C 0.649 176.615 176.094 -0.213 0.000 1.027 39 V CA 0.579 62.775 62.300 -0.174 0.000 0.862 39 V CB 0.873 32.566 31.823 -0.217 0.000 1.008 39 V HN 0.849 nan 8.190 nan 0.000 0.428 40 G N 8.436 117.136 108.800 -0.167 0.000 2.583 40 G HA2 -0.202 3.759 3.960 0.002 0.000 0.292 40 G HA3 -0.202 3.759 3.960 0.002 0.000 0.292 40 G C -1.520 173.310 174.900 -0.116 0.000 1.203 40 G CA 0.357 45.358 45.100 -0.164 0.000 0.987 40 G HN 0.733 nan 8.290 nan 0.000 0.554 41 P HA 0.306 nan 4.420 nan 0.000 0.257 41 P C 0.216 177.491 177.300 -0.042 0.000 1.325 41 P CA 0.379 63.465 63.100 -0.023 0.000 0.850 41 P CB -0.120 31.628 31.700 0.080 0.000 1.324 42 L N 0.001 121.155 121.223 -0.114 0.000 2.346 42 L HA 0.465 4.806 4.340 0.002 0.000 0.276 42 L C 0.028 176.909 176.870 0.019 0.000 1.006 42 L CA -1.118 53.680 54.840 -0.070 0.000 0.817 42 L CB 1.521 43.472 42.059 -0.179 0.000 1.272 42 L HN -0.091 nan 8.230 nan 0.000 0.421 43 H N 2.096 121.183 119.070 0.029 0.000 2.556 43 H HA 0.563 5.120 4.556 0.002 0.000 0.310 43 H C -1.290 174.120 175.328 0.138 0.000 1.057 43 H CA -0.393 55.708 56.048 0.087 0.000 1.264 43 H CB 1.190 31.030 29.762 0.130 0.000 1.404 43 H HN 0.255 nan 8.280 nan 0.000 0.462 44 V N 5.122 124.920 119.914 -0.193 0.000 2.448 44 V HA 0.597 4.718 4.120 0.002 0.000 0.295 44 V C 0.631 176.780 176.094 0.091 0.000 1.025 44 V CA -0.327 61.994 62.300 0.035 0.000 0.859 44 V CB 1.571 33.438 31.823 0.074 0.000 0.988 44 V HN 0.969 nan 8.190 nan 0.000 0.431 45 G N 2.279 111.237 108.800 0.263 0.000 2.482 45 G HA2 0.722 4.683 3.960 0.002 0.000 0.317 45 G HA3 0.722 4.683 3.960 0.002 0.000 0.317 45 G C -0.463 174.628 174.900 0.318 0.000 1.241 45 G CA -0.608 44.662 45.100 0.284 0.000 0.967 45 G HN 1.045 nan 8.290 nan 0.000 0.482 46 G N -0.648 108.208 108.800 0.094 0.000 2.590 46 G HA2 0.758 4.719 3.960 0.002 0.000 0.310 46 G HA3 0.758 4.719 3.960 0.002 0.000 0.310 46 G C -0.718 174.166 174.900 -0.028 0.000 1.347 46 G CA -0.232 44.865 45.100 -0.005 0.000 0.963 46 G HN 1.587 nan 8.290 nan 0.000 0.494 47 V N 0.270 120.263 119.914 0.130 0.000 3.114 47 V HA 0.937 5.058 4.120 0.002 0.000 0.308 47 V C -1.152 175.090 176.094 0.247 0.000 1.168 47 V CA -1.441 60.978 62.300 0.200 0.000 1.015 47 V CB 1.385 33.350 31.823 0.237 0.000 1.050 47 V HN 1.230 nan 8.190 nan 0.000 0.433 48 Y N 1.838 122.264 120.300 0.209 0.000 2.581 48 Y HA 0.977 5.528 4.550 0.001 0.000 0.345 48 Y C -1.043 175.063 175.900 0.343 0.000 1.036 48 Y CA -1.581 56.560 58.100 0.068 0.000 1.042 48 Y CB 1.967 40.534 38.460 0.179 0.000 1.289 48 Y HN 1.052 nan 8.280 nan 0.000 0.471 49 F N -0.866 119.178 119.950 0.157 0.000 3.397 49 F HA 0.402 4.930 4.527 0.001 0.000 0.327 49 F C -1.062 174.223 175.800 -0.857 0.000 1.143 49 F CA -1.535 56.312 58.000 -0.256 0.000 0.864 49 F CB 0.446 39.339 39.000 -0.180 0.000 1.530 49 F HN 0.683 nan 8.300 nan 0.000 0.498 50 Q N 1.397 120.524 119.800 -1.123 0.000 2.432 50 Q HA 0.328 4.669 4.340 0.002 0.000 0.264 50 Q C -2.870 172.926 176.000 -0.340 0.000 1.035 50 Q CA -1.240 53.821 55.803 -1.237 0.000 0.908 50 Q CB 0.178 28.200 28.738 -1.192 0.000 1.280 50 Q HN 0.375 nan 8.270 nan 0.000 0.455 51 P HA -0.014 nan 4.420 nan 0.000 0.268 51 P C -0.554 176.695 177.300 -0.085 0.000 1.208 51 P CA 0.031 63.095 63.100 -0.059 0.000 0.777 51 P CB 0.669 32.384 31.700 0.025 0.000 0.875 52 V N -1.040 118.794 119.914 -0.133 0.000 3.113 52 V HA 0.593 4.714 4.120 0.002 0.000 0.316 52 V C -0.520 175.507 176.094 -0.112 0.000 1.125 52 V CA -1.022 61.179 62.300 -0.163 0.000 1.026 52 V CB 2.008 33.636 31.823 -0.324 0.000 1.080 52 V HN 0.448 nan 8.190 nan 0.000 0.444 53 E N 1.477 121.624 120.200 -0.088 0.000 2.133 53 E HA 0.618 4.969 4.350 0.002 0.000 0.274 53 E C -1.074 175.498 176.600 -0.047 0.000 0.930 53 E CA -0.686 55.684 56.400 -0.049 0.000 0.770 53 E CB 1.476 31.159 29.700 -0.027 0.000 1.104 53 E HN 0.768 nan 8.360 nan 0.000 0.403 54 M N 3.122 122.704 119.600 -0.030 0.000 2.456 54 M HA 0.313 4.794 4.480 0.002 0.000 0.324 54 M C -0.946 175.378 176.300 0.040 0.000 1.124 54 M CA -0.815 54.476 55.300 -0.015 0.000 0.959 54 M CB 1.932 34.508 32.600 -0.041 0.000 1.692 54 M HN 0.509 nan 8.290 nan 0.000 0.444 55 H N 2.250 121.295 119.070 -0.042 0.000 2.689 55 H HA 0.589 5.146 4.556 0.001 0.000 0.346 55 H C -2.489 172.821 175.328 -0.030 0.000 1.037 55 H CA -1.515 54.514 56.048 -0.033 0.000 1.234 55 H CB 1.213 30.957 29.762 -0.030 0.000 1.572 55 H HN 0.449 nan 8.280 nan 0.000 0.524 56 P HA 0.299 nan 4.420 nan 0.000 0.271 56 P C -1.000 176.173 177.300 -0.212 0.000 1.233 56 P CA -0.611 62.123 63.100 -0.610 0.000 0.789 56 P CB 0.608 32.048 31.700 -0.433 0.000 0.951 57 A N 2.319 125.068 122.820 -0.117 0.000 2.404 57 A HA 0.425 4.746 4.320 0.002 0.000 0.273 57 A C -1.979 175.561 177.584 -0.073 0.000 1.144 57 A CA -0.944 51.055 52.037 -0.064 0.000 0.806 57 A CB -1.021 17.960 19.000 -0.032 0.000 1.080 57 A HN 0.395 nan 8.150 nan 0.000 0.509 58 P HA 0.353 nan 4.420 nan 0.000 0.275 58 P C 1.286 178.548 177.300 -0.063 0.000 1.228 58 P CA 0.782 63.842 63.100 -0.067 0.000 0.786 58 P CB 0.772 32.431 31.700 -0.068 0.000 0.927 59 G N 2.639 111.408 108.800 -0.052 0.000 2.699 59 G HA2 -0.323 3.638 3.960 0.002 0.000 0.408 59 G HA3 -0.323 3.638 3.960 0.002 0.000 0.408 59 G C 0.753 175.625 174.900 -0.048 0.000 1.112 59 G CA 0.976 46.048 45.100 -0.046 0.000 0.885 59 G HN 0.807 nan 8.290 nan 0.000 0.690 60 A N -0.315 122.472 122.820 -0.054 0.000 2.630 60 A HA 0.552 4.873 4.320 0.002 0.000 0.290 60 A C 0.831 178.373 177.584 -0.071 0.000 1.267 60 A CA 0.409 52.414 52.037 -0.053 0.000 0.950 60 A CB 0.125 19.099 19.000 -0.044 0.000 1.144 60 A HN 0.594 nan 8.150 nan 0.000 0.527 61 Q N 1.795 121.543 119.800 -0.086 0.000 2.352 61 Q HA 0.246 4.587 4.340 0.002 0.000 0.260 61 Q C -2.122 173.826 176.000 -0.087 0.000 0.976 61 Q CA -1.646 54.089 55.803 -0.112 0.000 0.881 61 Q CB 0.626 29.283 28.738 -0.136 0.000 1.235 61 Q HN 0.342 nan 8.270 nan 0.000 0.419 62 P HA -0.052 nan 4.420 nan 0.000 0.272 62 P C -0.456 176.815 177.300 -0.048 0.000 1.223 62 P CA -0.117 62.945 63.100 -0.063 0.000 0.784 62 P CB 0.710 32.368 31.700 -0.071 0.000 0.923 63 S N 0.963 116.648 115.700 -0.026 0.000 2.596 63 S HA 0.049 4.520 4.470 0.002 0.000 0.260 63 S C 1.392 175.987 174.600 -0.008 0.000 1.336 63 S CA -0.323 57.868 58.200 -0.015 0.000 0.993 63 S CB 0.559 63.758 63.200 -0.002 0.000 0.923 63 S HN 0.549 nan 8.310 nan 0.000 0.567 64 K N 0.345 120.742 120.400 -0.004 0.000 2.074 64 K HA -0.176 4.145 4.320 0.002 0.000 0.209 64 K C 1.801 178.422 176.600 0.035 0.000 1.048 64 K CA 1.689 57.979 56.287 0.005 0.000 0.926 64 K CB -0.196 32.303 32.500 -0.002 0.000 0.713 64 K HN 0.633 nan 8.250 nan 0.000 0.444 65 E N 0.747 120.968 120.200 0.034 0.000 2.072 65 E HA -0.161 4.190 4.350 0.002 0.000 0.191 65 E C 1.876 178.509 176.600 0.056 0.000 0.985 65 E CA 1.270 57.700 56.400 0.049 0.000 0.801 65 E CB 0.012 29.734 29.700 0.038 0.000 0.750 65 E HN 0.470 nan 8.360 nan 0.000 0.452 66 E N 0.711 120.933 120.200 0.037 0.000 2.158 66 E HA 0.048 4.399 4.350 0.002 0.000 0.191 66 E C 0.747 177.370 176.600 0.039 0.000 0.982 66 E CA 0.345 56.765 56.400 0.034 0.000 0.823 66 E CB 0.092 29.799 29.700 0.011 0.000 0.766 66 E HN 0.069 nan 8.360 nan 0.000 0.468 67 A N 1.323 124.160 122.820 0.029 0.000 2.406 67 A HA -0.011 4.310 4.320 0.002 0.000 0.243 67 A C 0.458 178.102 177.584 0.101 0.000 1.082 67 A CA -0.201 51.844 52.037 0.012 0.000 0.786 67 A CB 0.378 19.363 19.000 -0.025 0.000 1.029 67 A HN -0.022 nan 8.150 nan 0.000 0.495 68 D N -0.850 119.597 120.400 0.079 0.000 2.201 68 D HA 0.089 4.730 4.640 0.002 0.000 0.209 68 D C 0.814 177.345 176.300 0.384 0.000 0.961 68 D CA 1.935 56.090 54.000 0.260 0.000 0.861 68 D CB -0.023 40.876 40.800 0.164 0.000 0.997 68 D HN 0.820 nan 8.370 nan 0.000 0.486 69 C N -2.041 117.324 119.300 0.109 0.000 3.272 69 C HA 0.650 5.111 4.460 0.002 0.000 0.363 69 C C -0.812 174.105 174.990 -0.122 0.000 1.514 69 C CA -1.014 58.089 59.018 0.141 0.000 1.185 69 C CB 1.437 29.383 27.740 0.344 0.000 1.716 69 C HN 0.240 nan 8.230 nan 0.000 0.440 70 H N -0.157 118.683 119.070 -0.384 0.000 2.489 70 H HA 0.837 5.393 4.556 0.001 0.000 0.343 70 H C -0.926 174.004 175.328 -0.664 0.000 1.086 70 H CA -0.542 55.153 56.048 -0.588 0.000 1.198 70 H CB 0.977 30.278 29.762 -0.769 0.000 1.490 70 H HN 0.718 nan 8.280 nan 0.000 0.504 71 I N 4.091 124.115 120.570 -0.909 0.000 2.474 71 I HA 0.281 4.452 4.170 0.002 0.000 0.294 71 I C -0.365 175.417 176.117 -0.558 0.000 1.005 71 I CA -0.631 60.360 61.300 -0.515 0.000 1.113 71 I CB 1.893 39.763 38.000 -0.216 0.000 1.289 71 I HN 0.544 nan 8.210 nan 0.000 0.436 72 E N 4.407 124.534 120.200 -0.122 0.000 2.187 72 E HA 0.643 4.994 4.350 0.002 0.000 0.268 72 E C -0.962 175.841 176.600 0.339 0.000 0.896 72 E CA -0.831 55.631 56.400 0.104 0.000 0.766 72 E CB 2.420 32.186 29.700 0.111 0.000 1.142 72 E HN 0.673 nan 8.360 nan 0.000 0.408 73 A N 3.393 126.461 122.820 0.414 0.000 2.256 73 A HA 0.363 4.684 4.320 0.002 0.000 0.317 73 A C -1.020 176.815 177.584 0.418 0.000 1.318 73 A CA -0.745 51.485 52.037 0.322 0.000 0.894 73 A CB 0.456 19.319 19.000 -0.229 0.000 1.165 73 A HN 0.492 nan 8.150 nan 0.000 0.525 74 D N 2.251 122.900 120.400 0.415 0.000 2.373 74 D HA 0.489 5.130 4.640 0.002 0.000 0.227 74 D C -0.483 175.989 176.300 0.286 0.000 1.091 74 D CA 0.414 54.651 54.000 0.393 0.000 0.840 74 D CB 0.981 42.069 40.800 0.480 0.000 1.060 74 D HN 0.441 nan 8.370 nan 0.000 0.502 75 I N 2.983 123.644 120.570 0.153 0.000 2.355 75 I HA 0.303 4.474 4.170 0.002 0.000 0.288 75 I C -0.339 175.632 176.117 -0.243 0.000 0.999 75 I CA -0.633 60.692 61.300 0.042 0.000 1.163 75 I CB 0.947 38.990 38.000 0.071 0.000 1.316 75 I HN 0.270 nan 8.210 nan 0.000 0.454 76 H N 3.629 122.799 119.070 0.168 0.000 2.690 76 H HA 0.653 5.210 4.556 0.002 0.000 0.368 76 H C -0.134 175.218 175.328 0.040 0.000 1.150 76 H CA -0.717 55.396 56.048 0.107 0.000 1.174 76 H CB 1.773 31.628 29.762 0.154 0.000 1.684 76 H HN 0.686 nan 8.280 nan 0.000 0.538 77 A N 2.231 125.097 122.820 0.077 0.000 2.477 77 A HA 0.197 4.518 4.320 0.002 0.000 0.246 77 A C 0.297 177.943 177.584 0.104 0.000 1.078 77 A CA -0.463 51.591 52.037 0.028 0.000 0.770 77 A CB -0.348 18.660 19.000 0.014 0.000 1.011 77 A HN 0.851 nan 8.150 nan 0.000 0.494 78 N N 1.216 119.973 118.700 0.094 0.000 2.593 78 N HA 0.203 4.944 4.740 0.002 0.000 0.304 78 N C 0.560 176.114 175.510 0.073 0.000 1.296 78 N CA -0.468 52.634 53.050 0.087 0.000 0.950 78 N CB 0.136 38.684 38.487 0.101 0.000 1.127 78 N HN 0.484 nan 8.380 nan 0.000 0.587 79 E N -0.715 119.518 120.200 0.056 0.000 2.160 79 E HA -0.167 4.184 4.350 0.002 0.000 0.195 79 E C 1.537 178.171 176.600 0.057 0.000 0.991 79 E CA 1.636 58.066 56.400 0.051 0.000 0.810 79 E CB -0.563 29.159 29.700 0.036 0.000 0.742 79 E HN 0.697 nan 8.360 nan 0.000 0.466 80 A N 0.052 122.905 122.820 0.055 0.000 2.067 80 A HA 0.197 4.518 4.320 0.002 0.000 0.217 80 A C 1.758 179.391 177.584 0.083 0.000 1.156 80 A CA 1.602 53.672 52.037 0.055 0.000 0.683 80 A CB -0.325 18.696 19.000 0.035 0.000 0.808 80 A HN 0.320 nan 8.150 nan 0.000 0.455 81 G N 0.039 108.915 108.800 0.126 0.000 3.274 81 G HA2 -0.448 3.513 3.960 0.002 0.000 0.313 81 G HA3 -0.448 3.513 3.960 0.002 0.000 0.313 81 G C 1.193 176.215 174.900 0.203 0.000 1.295 81 G CA 0.822 46.019 45.100 0.162 0.000 1.004 81 G HN 0.467 nan 8.290 nan 0.000 0.614 82 K N 0.988 121.463 120.400 0.125 0.000 2.152 82 K HA -0.041 4.280 4.320 0.002 0.000 0.206 82 K C 1.875 178.500 176.600 0.041 0.000 1.048 82 K CA 1.396 57.734 56.287 0.086 0.000 0.933 82 K CB -0.217 32.318 32.500 0.058 0.000 0.721 82 K HN 0.474 nan 8.250 nan 0.000 0.447 83 D N 0.851 121.274 120.400 0.038 0.000 2.263 83 D HA -0.115 4.526 4.640 0.002 0.000 0.208 83 D C 1.504 177.776 176.300 -0.046 0.000 0.971 83 D CA 0.973 54.974 54.000 0.002 0.000 0.867 83 D CB 0.099 40.906 40.800 0.011 0.000 0.929 83 D HN 0.222 nan 8.370 nan 0.000 0.492 84 L N -0.955 120.238 121.223 -0.050 0.000 2.607 84 L HA 0.211 4.552 4.340 0.002 0.000 0.228 84 L C 1.558 178.231 176.870 -0.330 0.000 1.123 84 L CA 0.343 55.062 54.840 -0.203 0.000 0.890 84 L CB 0.358 42.320 42.059 -0.162 0.000 1.103 84 L HN 0.108 nan 8.230 nan 0.000 0.468 85 G N -1.369 107.310 108.800 -0.203 0.000 2.179 85 G HA2 -0.281 3.680 3.960 0.002 0.000 0.220 85 G HA3 -0.281 3.680 3.960 0.002 0.000 0.220 85 G C 0.011 174.803 174.900 -0.180 0.000 0.990 85 G CA -0.473 44.500 45.100 -0.213 0.000 0.646 85 G HN 0.189 nan 8.290 nan 0.000 0.517 86 Y N 0.880 121.206 120.300 0.045 0.000 2.300 86 Y HA 0.523 5.074 4.550 0.002 0.000 0.328 86 Y C 1.368 177.303 175.900 0.058 0.000 1.270 86 Y CA 0.223 58.364 58.100 0.069 0.000 1.352 86 Y CB 0.719 39.231 38.460 0.088 0.000 1.286 86 Y HN 0.263 nan 8.280 nan 0.000 0.536 87 G N 0.385 109.335 108.800 0.250 0.000 2.400 87 G HA2 0.437 4.398 3.960 0.002 0.000 0.301 87 G HA3 0.437 4.398 3.960 0.002 0.000 0.301 87 G C -0.917 174.075 174.900 0.154 0.000 1.154 87 G CA -0.687 44.506 45.100 0.154 0.000 0.852 87 G HN 0.500 nan 8.290 nan 0.000 0.511 88 V N 1.708 121.686 119.914 0.105 0.000 2.694 88 V HA 0.353 4.474 4.120 0.002 0.000 0.306 88 V C 1.751 177.888 176.094 0.071 0.000 1.054 88 V CA 1.906 64.255 62.300 0.082 0.000 1.161 88 V CB 0.640 32.491 31.823 0.046 0.000 0.916 88 V HN 1.779 nan 8.190 nan 0.000 0.490 89 G N 3.544 112.388 108.800 0.073 0.000 2.234 89 G HA2 -0.209 3.752 3.960 0.002 0.000 0.260 89 G HA3 -0.209 3.752 3.960 0.002 0.000 0.260 89 G C -0.036 174.963 174.900 0.164 0.000 0.987 89 G CA 0.146 45.271 45.100 0.042 0.000 0.625 89 G HN 0.704 nan 8.290 nan 0.000 0.532 90 D N 0.140 120.662 120.400 0.203 0.000 2.382 90 D HA 0.442 5.083 4.640 0.002 0.000 0.245 90 D C 0.579 177.072 176.300 0.323 0.000 1.120 90 D CA -0.422 53.734 54.000 0.260 0.000 0.890 90 D CB 0.479 41.420 40.800 0.235 0.000 1.201 90 D HN 0.171 nan 8.370 nan 0.000 0.433 91 F N 2.117 122.180 119.950 0.188 0.000 2.518 91 F HA 0.161 4.689 4.527 0.002 0.000 0.359 91 F C -0.251 175.518 175.800 -0.052 0.000 1.118 91 F CA -0.427 57.554 58.000 -0.031 0.000 1.287 91 F CB 0.541 39.498 39.000 -0.071 0.000 1.132 91 F HN 0.014 nan 8.300 nan 0.000 0.587 92 V N 8.609 128.006 119.914 -0.862 0.000 2.294 92 V HA 0.292 4.413 4.120 0.002 0.000 0.272 92 V C -1.934 173.581 176.094 -0.965 0.000 1.027 92 V CA -1.490 60.351 62.300 -0.766 0.000 0.823 92 V CB 0.384 31.846 31.823 -0.602 0.000 1.030 92 V HN 0.668 nan 8.190 nan 0.000 0.457 93 P HA 0.289 nan 4.420 nan 0.000 0.277 93 P C -0.343 176.917 177.300 -0.067 0.000 1.271 93 P CA -0.136 62.720 63.100 -0.407 0.000 0.795 93 P CB 0.623 32.239 31.700 -0.140 0.000 1.101 94 Y N -4.420 115.892 120.300 0.021 0.000 4.841 94 Y HA -0.229 4.322 4.550 0.002 0.000 0.242 94 Y C 0.680 176.522 175.900 -0.097 0.000 1.002 94 Y CA 0.206 58.284 58.100 -0.035 0.000 2.011 94 Y CB -2.460 35.905 38.460 -0.159 0.000 1.554 94 Y HN 0.160 nan 8.280 nan 0.000 0.618 95 L N 0.746 121.994 121.223 0.041 0.000 2.439 95 L HA 0.435 4.776 4.340 0.002 0.000 0.261 95 L C 0.675 177.450 176.870 -0.158 0.000 1.153 95 L CA -0.474 54.291 54.840 -0.124 0.000 0.808 95 L CB 0.824 42.738 42.059 -0.242 0.000 1.126 95 L HN 0.031 nan 8.230 nan 0.000 0.460 96 R N 1.122 121.530 120.500 -0.153 0.000 2.320 96 R HA 0.487 4.828 4.340 0.002 0.000 0.319 96 R C -1.345 174.846 176.300 -0.182 0.000 0.969 96 R CA -0.492 55.537 56.100 -0.118 0.000 0.857 96 R CB 1.603 31.871 30.300 -0.052 0.000 1.160 96 R HN 0.283 nan 8.270 nan 0.000 0.491 97 V N 4.082 123.835 119.914 -0.269 0.000 2.398 97 V HA 0.471 4.592 4.120 0.002 0.000 0.286 97 V C -0.042 175.866 176.094 -0.309 0.000 1.026 97 V CA -0.759 61.324 62.300 -0.361 0.000 0.868 97 V CB 1.778 33.242 31.823 -0.599 0.000 0.982 97 V HN 0.398 nan 8.190 nan 0.000 0.443 98 V N 3.035 122.744 119.914 -0.341 0.000 2.823 98 V HA 0.912 5.033 4.120 0.002 0.000 0.312 98 V C 0.082 175.880 176.094 -0.493 0.000 1.072 98 V CA -0.631 61.444 62.300 -0.375 0.000 0.937 98 V CB 2.097 33.726 31.823 -0.324 0.000 1.013 98 V HN 1.014 nan 8.190 nan 0.000 0.430 99 A N 2.893 125.400 122.820 -0.520 0.000 2.350 99 A HA 0.944 5.265 4.320 0.002 0.000 0.324 99 A C -1.380 175.952 177.584 -0.421 0.000 1.118 99 A CA -0.364 51.507 52.037 -0.277 0.000 0.783 99 A CB 0.984 19.909 19.000 -0.126 0.000 1.236 99 A HN 0.611 nan 8.150 nan 0.000 0.457 100 F N 1.308 121.329 119.950 0.118 0.000 2.467 100 F HA 0.573 5.101 4.527 0.001 0.000 0.336 100 F C -0.187 175.704 175.800 0.152 0.000 1.123 100 F CA -0.417 57.647 58.000 0.107 0.000 0.964 100 F CB 1.910 40.962 39.000 0.087 0.000 1.136 100 F HN 0.326 nan 8.300 nan 0.000 0.447 101 L N 3.480 124.885 121.223 0.304 0.000 2.333 101 L HA 0.587 4.927 4.340 0.002 0.000 0.280 101 L C -0.734 176.396 176.870 0.433 0.000 1.004 101 L CA -0.656 54.394 54.840 0.351 0.000 0.820 101 L CB 1.984 44.181 42.059 0.230 0.000 1.247 101 L HN 0.607 nan 8.230 nan 0.000 0.416 102 Q N 3.627 123.713 119.800 0.477 0.000 2.275 102 Q HA 0.269 4.610 4.340 0.002 0.000 0.266 102 Q C -1.041 175.077 176.000 0.196 0.000 1.002 102 Q CA -0.745 55.250 55.803 0.320 0.000 0.761 102 Q CB 2.278 31.147 28.738 0.218 0.000 1.255 102 Q HN 0.482 nan 8.270 nan 0.000 0.446 103 K N 3.199 123.537 120.400 -0.103 0.000 2.368 103 K HA 0.104 4.425 4.320 0.002 0.000 0.282 103 K C -0.770 175.768 176.600 -0.103 0.000 1.035 103 K CA -0.194 55.747 56.287 -0.576 0.000 0.973 103 K CB 0.502 32.622 32.500 -0.634 0.000 0.957 103 K HN 0.682 nan 8.250 nan 0.000 0.474 104 H N 2.123 121.058 119.070 -0.224 0.000 3.004 104 H HA -0.014 4.543 4.556 0.002 0.000 0.316 104 H C 1.089 176.360 175.328 -0.094 0.000 1.014 104 H CA 0.673 56.659 56.048 -0.103 0.000 1.454 104 H CB 0.612 30.328 29.762 -0.077 0.000 1.472 104 H HN 1.046 nan 8.280 nan 0.000 0.571 105 G N 2.648 111.470 108.800 0.038 0.000 2.195 105 G HA2 -0.287 3.674 3.960 0.002 0.000 0.224 105 G HA3 -0.287 3.674 3.960 0.002 0.000 0.224 105 G C 0.281 175.183 174.900 0.002 0.000 0.990 105 G CA 0.152 45.256 45.100 0.007 0.000 0.639 105 G HN 0.695 nan 8.290 nan 0.000 0.514 106 S N -0.628 115.076 115.700 0.006 0.000 2.568 106 S HA 0.662 5.133 4.470 0.002 0.000 0.302 106 S C 0.793 175.409 174.600 0.027 0.000 1.082 106 S CA -0.174 58.035 58.200 0.015 0.000 1.009 106 S CB 1.585 64.795 63.200 0.016 0.000 1.069 106 S HN 0.086 nan 8.310 nan 0.000 0.500 107 E N 1.698 121.916 120.200 0.030 0.000 2.472 107 E HA 0.176 4.527 4.350 0.002 0.000 0.196 107 E C -0.234 176.396 176.600 0.050 0.000 1.033 107 E CA 0.333 56.753 56.400 0.032 0.000 0.886 107 E CB 0.157 29.870 29.700 0.022 0.000 0.944 107 E HN 0.537 nan 8.360 nan 0.000 0.492 108 K N 0.958 121.396 120.400 0.063 0.000 2.270 108 K HA 0.340 4.661 4.320 0.002 0.000 0.276 108 K C -0.294 176.378 176.600 0.121 0.000 1.023 108 K CA -0.187 56.151 56.287 0.085 0.000 0.955 108 K CB 1.767 34.320 32.500 0.088 0.000 0.975 108 K HN -0.229 nan 8.250 nan 0.000 0.471 109 V N 2.850 122.845 119.914 0.135 0.000 2.531 109 V HA 0.174 4.295 4.120 0.002 0.000 0.301 109 V C -0.465 175.747 176.094 0.197 0.000 1.034 109 V CA -0.848 61.566 62.300 0.189 0.000 0.865 109 V CB 1.561 33.498 31.823 0.190 0.000 0.995 109 V HN 0.725 nan 8.190 nan 0.000 0.424 110 Q N 3.947 123.871 119.800 0.206 0.000 2.271 110 Q HA 0.480 4.821 4.340 0.002 0.000 0.258 110 Q C -0.649 175.405 176.000 0.090 0.000 0.936 110 Q CA -0.623 55.257 55.803 0.128 0.000 0.909 110 Q CB 1.564 30.358 28.738 0.093 0.000 1.253 110 Q HN 0.701 nan 8.270 nan 0.000 0.440 111 K N 3.157 123.562 120.400 0.008 0.000 2.185 111 K HA 0.450 4.771 4.320 0.002 0.000 0.269 111 K C -1.553 174.929 176.600 -0.197 0.000 0.987 111 K CA -0.595 55.577 56.287 -0.193 0.000 0.865 111 K CB 1.336 33.748 32.500 -0.146 0.000 1.090 111 K HN 0.445 nan 8.250 nan 0.000 0.450 112 V N 5.607 125.371 119.914 -0.249 0.000 2.407 112 V HA 0.318 4.439 4.120 0.002 0.000 0.291 112 V C -0.314 175.744 176.094 -0.060 0.000 1.018 112 V CA -0.910 61.311 62.300 -0.132 0.000 0.842 112 V CB 1.541 33.336 31.823 -0.046 0.000 0.996 112 V HN 0.824 nan 8.190 nan 0.000 0.426 113 M N 5.403 124.970 119.600 -0.055 0.000 2.105 113 M HA 0.460 4.941 4.480 0.002 0.000 0.350 113 M C -0.538 175.805 176.300 0.072 0.000 1.308 113 M CA 0.028 55.322 55.300 -0.010 0.000 1.108 113 M CB 0.223 32.794 32.600 -0.048 0.000 1.622 113 M HN 0.402 nan 8.290 nan 0.000 0.468 114 F N 1.590 121.425 119.950 -0.192 0.000 2.375 114 F HA 0.613 5.142 4.527 0.002 0.000 0.333 114 F C 0.630 176.412 175.800 -0.029 0.000 1.104 114 F CA -0.648 57.264 58.000 -0.147 0.000 1.149 114 F CB 1.320 40.205 39.000 -0.192 0.000 1.190 114 F HN 0.607 nan 8.300 nan 0.000 0.533 115 A N 3.793 126.674 122.820 0.101 0.000 2.401 115 A HA 0.735 5.056 4.320 0.002 0.000 0.310 115 A C -2.818 174.844 177.584 0.129 0.000 1.075 115 A CA -1.957 50.142 52.037 0.104 0.000 0.746 115 A CB 1.357 20.359 19.000 0.004 0.000 1.277 115 A HN 0.343 nan 8.150 nan 0.000 0.425 116 P HA 0.458 nan 4.420 nan 0.000 0.280 116 P C -0.717 176.531 177.300 -0.086 0.000 1.244 116 P CA 0.160 63.221 63.100 -0.065 0.000 0.784 116 P CB 0.829 32.493 31.700 -0.060 0.000 0.913 117 M N 0.576 120.095 119.600 -0.134 0.000 2.732 117 M HA 0.515 4.996 4.480 0.002 0.000 0.272 117 M C -1.733 174.492 176.300 -0.126 0.000 1.203 117 M CA -0.872 54.371 55.300 -0.095 0.000 0.841 117 M CB 1.852 34.436 32.600 -0.026 0.000 1.685 117 M HN -0.109 nan 8.290 nan 0.000 0.492 118 N N 0.783 119.423 118.700 -0.100 0.000 2.405 118 N HA 0.864 5.605 4.740 0.002 0.000 0.299 118 N C -1.148 174.354 175.510 -0.012 0.000 1.075 118 N CA -0.184 52.805 53.050 -0.101 0.000 0.884 118 N CB 2.074 40.493 38.487 -0.114 0.000 1.194 118 N HN 0.843 nan 8.380 nan 0.000 0.491 119 A N 0.247 123.098 122.820 0.050 0.000 2.392 119 A HA 0.720 5.041 4.320 0.002 0.000 0.283 119 A C 1.288 178.871 177.584 -0.001 0.000 1.197 119 A CA -0.143 51.917 52.037 0.038 0.000 0.895 119 A CB -0.053 19.001 19.000 0.089 0.000 1.400 119 A HN 0.564 nan 8.150 nan 0.000 0.461 120 G N -0.257 108.527 108.800 -0.028 0.000 2.448 120 G HA2 -0.137 3.824 3.960 0.002 0.000 0.219 120 G HA3 -0.137 3.824 3.960 0.002 0.000 0.219 120 G C 0.520 175.402 174.900 -0.029 0.000 1.127 120 G CA 1.459 46.535 45.100 -0.040 0.000 0.766 120 G HN 0.826 nan 8.290 nan 0.000 0.552 121 D N -0.348 120.055 120.400 0.006 0.000 2.358 121 D HA 0.371 5.012 4.640 0.002 0.000 0.224 121 D C 1.101 177.395 176.300 -0.011 0.000 1.123 121 D CA 0.366 54.376 54.000 0.016 0.000 0.833 121 D CB -0.146 40.675 40.800 0.036 0.000 0.946 121 D HN 0.573 nan 8.370 nan 0.000 0.505 122 G N 0.727 109.479 108.800 -0.080 0.000 2.422 122 G HA2 -0.069 3.892 3.960 0.002 0.000 0.607 122 G HA3 -0.069 3.892 3.960 0.002 0.000 0.607 122 G C -3.046 171.539 174.900 -0.525 0.000 1.270 122 G CA -0.691 44.257 45.100 -0.253 0.000 0.992 122 G HN 0.134 nan 8.290 nan 0.000 0.499 123 P HA 0.401 nan 4.420 nan 0.000 0.275 123 P C -0.718 175.832 177.300 -1.250 0.000 1.228 123 P CA 0.281 62.797 63.100 -0.974 0.000 0.786 123 P CB 0.832 31.673 31.700 -1.431 0.000 0.927 124 H N 0.096 118.863 119.070 -0.506 0.000 2.990 124 H HA 0.296 4.853 4.556 0.002 0.000 0.336 124 H C -0.876 174.313 175.328 -0.231 0.000 1.306 124 H CA -0.250 55.672 56.048 -0.210 0.000 1.118 124 H CB 0.795 30.568 29.762 0.018 0.000 1.856 124 H HN 0.344 nan 8.280 nan 0.000 0.538 125 Y N 0.053 120.545 120.300 0.320 0.000 2.331 125 Y HA 0.530 5.081 4.550 0.001 0.000 0.338 125 Y C 0.788 176.841 175.900 0.254 0.000 0.976 125 Y CA -0.171 58.090 58.100 0.269 0.000 1.137 125 Y CB 1.851 40.457 38.460 0.243 0.000 1.172 125 Y HN 0.744 nan 8.280 nan 0.000 0.478 126 G N 0.878 109.734 108.800 0.093 0.000 2.694 126 G HA2 0.838 4.799 3.960 0.002 0.000 0.290 126 G HA3 0.838 4.799 3.960 0.002 0.000 0.290 126 G C -1.876 172.507 174.900 -0.861 0.000 1.386 126 G CA -0.889 43.962 45.100 -0.416 0.000 0.872 126 G HN 0.773 nan 8.290 nan 0.000 0.475 127 A N 0.517 122.514 122.820 -1.371 0.000 2.555 127 A HA 0.683 5.004 4.320 0.002 0.000 0.297 127 A C -1.019 176.042 177.584 -0.871 0.000 1.060 127 A CA -0.814 50.622 52.037 -1.001 0.000 0.710 127 A CB 1.469 19.772 19.000 -1.161 0.000 1.282 127 A HN 0.517 nan 8.150 nan 0.000 0.399 128 N N 0.220 118.705 118.700 -0.359 0.000 2.530 128 N HA 0.523 5.264 4.740 0.002 0.000 0.273 128 N C -0.197 175.102 175.510 -0.352 0.000 1.173 128 N CA 0.260 53.179 53.050 -0.219 0.000 0.967 128 N CB 1.471 39.908 38.487 -0.084 0.000 1.109 128 N HN 1.123 nan 8.380 nan 0.000 0.453 129 V N -1.250 118.432 119.914 -0.386 0.000 3.049 129 V HA 0.638 4.759 4.120 0.002 0.000 0.309 129 V C -0.644 175.166 176.094 -0.474 0.000 1.148 129 V CA -1.038 60.965 62.300 -0.494 0.000 0.990 129 V CB 2.158 33.535 31.823 -0.745 0.000 1.039 129 V HN 0.567 nan 8.190 nan 0.000 0.430 130 K N 2.513 122.649 120.400 -0.440 0.000 2.502 130 K HA 0.595 4.916 4.320 0.002 0.000 0.254 130 K C -1.607 174.783 176.600 -0.349 0.000 0.947 130 K CA -0.646 55.475 56.287 -0.278 0.000 0.834 130 K CB 1.360 33.798 32.500 -0.103 0.000 1.112 130 K HN 0.656 nan 8.250 nan 0.000 0.427 131 F N 3.866 123.665 119.950 -0.251 0.000 2.468 131 F HA 0.080 4.608 4.527 0.001 0.000 0.356 131 F C 1.316 177.118 175.800 0.004 0.000 1.167 131 F CA 0.067 57.936 58.000 -0.218 0.000 1.135 131 F CB 0.774 39.527 39.000 -0.411 0.000 1.197 131 F HN 0.715 nan 8.300 nan 0.000 0.569 132 E N 1.523 121.812 120.200 0.149 0.000 2.118 132 E HA -0.197 4.154 4.350 0.002 0.000 0.195 132 E C 1.343 178.064 176.600 0.203 0.000 0.992 132 E CA 1.212 57.699 56.400 0.146 0.000 0.804 132 E CB 0.073 29.832 29.700 0.098 0.000 0.741 132 E HN 0.562 nan 8.360 nan 0.000 0.458 133 E N -0.011 120.366 120.200 0.295 0.000 2.489 133 E HA 0.101 4.452 4.350 0.002 0.000 0.193 133 E C 0.961 177.734 176.600 0.287 0.000 1.057 133 E CA 0.589 57.145 56.400 0.261 0.000 0.866 133 E CB 0.403 30.241 29.700 0.230 0.000 0.916 133 E HN 0.279 nan 8.360 nan 0.000 0.500 134 G N 1.170 110.197 108.800 0.378 0.000 2.584 134 G HA2 -0.294 3.667 3.960 0.002 0.000 0.229 134 G HA3 -0.294 3.667 3.960 0.002 0.000 0.229 134 G C -0.221 174.950 174.900 0.451 0.000 1.320 134 G CA -0.334 44.986 45.100 0.367 0.000 0.891 134 G HN 0.183 nan 8.290 nan 0.000 0.573 135 L N 1.428 122.794 121.223 0.238 0.000 2.461 135 L HA 0.546 4.886 4.340 0.002 0.000 0.272 135 L C 1.326 178.234 176.870 0.063 0.000 1.197 135 L CA 0.969 55.850 54.840 0.069 0.000 0.836 135 L CB 0.322 42.306 42.059 -0.125 0.000 1.105 135 L HN 2.068 nan 8.230 nan 0.000 0.477 136 G N 1.137 109.943 108.800 0.011 0.000 2.369 136 G HA2 0.075 4.036 3.960 0.002 0.000 0.293 136 G HA3 0.075 4.036 3.960 0.002 0.000 0.293 136 G C -1.182 173.652 174.900 -0.110 0.000 1.301 136 G CA -0.891 44.154 45.100 -0.092 0.000 0.913 136 G HN 0.422 nan 8.290 nan 0.000 0.540 137 T N 0.664 115.057 114.554 -0.268 0.000 2.837 137 T HA 0.659 5.010 4.350 0.002 0.000 0.285 137 T C -1.070 173.289 174.700 -0.570 0.000 0.984 137 T CA 0.243 62.114 62.100 -0.381 0.000 1.049 137 T CB 0.939 69.510 68.868 -0.494 0.000 0.947 137 T HN 0.401 nan 8.240 nan 0.000 0.472 138 Y N 0.922 121.066 120.300 -0.260 0.000 2.524 138 Y HA 0.436 4.987 4.550 0.001 0.000 0.344 138 Y C 0.574 176.574 175.900 0.166 0.000 1.012 138 Y CA -1.254 56.859 58.100 0.021 0.000 1.068 138 Y CB 1.571 40.193 38.460 0.270 0.000 1.249 138 Y HN 0.336 nan 8.280 nan 0.000 0.468 139 K N 1.964 122.632 120.400 0.447 0.000 2.227 139 K HA 0.563 4.884 4.320 0.002 0.000 0.280 139 K C -1.305 175.525 176.600 0.383 0.000 1.041 139 K CA -0.582 55.943 56.287 0.397 0.000 0.905 139 K CB 1.558 34.241 32.500 0.305 0.000 1.068 139 K HN 0.324 nan 8.250 nan 0.000 0.470 140 V N 4.013 124.131 119.914 0.340 0.000 2.444 140 V HA 0.358 4.479 4.120 0.002 0.000 0.294 140 V C -0.265 175.976 176.094 0.244 0.000 1.022 140 V CA -0.852 61.618 62.300 0.284 0.000 0.850 140 V CB 1.536 33.455 31.823 0.159 0.000 0.992 140 V HN 0.689 nan 8.190 nan 0.000 0.426 141 R N 4.508 125.161 120.500 0.255 0.000 2.439 141 R HA 0.564 4.905 4.340 0.002 0.000 0.310 141 R C -1.763 174.760 176.300 0.372 0.000 0.955 141 R CA -0.542 55.677 56.100 0.198 0.000 0.853 141 R CB 1.087 31.514 30.300 0.211 0.000 1.171 141 R HN 0.450 nan 8.270 nan 0.000 0.449 142 F N 2.523 122.496 119.950 0.037 0.000 2.408 142 F HA 0.376 4.904 4.527 0.001 0.000 0.344 142 F C 0.340 176.110 175.800 -0.051 0.000 1.112 142 F CA -0.970 56.991 58.000 -0.066 0.000 1.096 142 F CB 1.645 40.585 39.000 -0.099 0.000 1.129 142 F HN 0.423 nan 8.300 nan 0.000 0.486 143 E N 4.223 124.512 120.200 0.148 0.000 2.145 143 E HA 0.492 4.843 4.350 0.002 0.000 0.270 143 E C -0.950 175.657 176.600 0.011 0.000 0.906 143 E CA -0.463 56.004 56.400 0.112 0.000 0.761 143 E CB 2.265 32.104 29.700 0.232 0.000 1.116 143 E HN 0.415 nan 8.360 nan 0.000 0.408 144 I N 2.716 123.297 120.570 0.019 0.000 2.390 144 I HA 0.358 4.529 4.170 0.002 0.000 0.283 144 I C -0.129 176.136 176.117 0.247 0.000 1.016 144 I CA -0.536 60.774 61.300 0.016 0.000 1.151 144 I CB 1.552 39.517 38.000 -0.057 0.000 1.293 144 I HN 0.448 nan 8.210 nan 0.000 0.458 145 A N 4.749 127.677 122.820 0.180 0.000 2.304 145 A HA 0.864 5.185 4.320 0.002 0.000 0.301 145 A C 0.391 178.019 177.584 0.074 0.000 1.132 145 A CA -0.403 51.755 52.037 0.201 0.000 0.819 145 A CB 0.863 19.889 19.000 0.043 0.000 1.094 145 A HN 0.772 nan 8.150 nan 0.000 0.492 146 A N 2.568 125.203 122.820 -0.307 0.000 2.366 146 A HA 0.594 4.915 4.320 0.002 0.000 0.250 146 A C -2.312 174.933 177.584 -0.565 0.000 1.099 146 A CA -1.146 50.384 52.037 -0.844 0.000 0.794 146 A CB -0.763 17.402 19.000 -1.391 0.000 1.056 146 A HN 0.623 nan 8.150 nan 0.000 0.499 147 P HA 0.091 nan 4.420 nan 0.000 0.267 147 P C -0.226 176.893 177.300 -0.301 0.000 1.201 147 P CA 0.121 62.953 63.100 -0.447 0.000 0.775 147 P CB 0.323 31.687 31.700 -0.561 0.000 0.854 148 S N 0.933 116.554 115.700 -0.131 0.000 2.573 148 S HA -0.025 4.446 4.470 0.002 0.000 0.277 148 S C 1.389 175.983 174.600 -0.010 0.000 1.346 148 S CA -0.230 57.941 58.200 -0.048 0.000 1.034 148 S CB -0.178 63.018 63.200 -0.007 0.000 0.879 148 S HN 0.509 nan 8.310 nan 0.000 0.528 149 H N 1.547 120.562 119.070 -0.092 0.000 2.390 149 H HA -0.150 4.407 4.556 0.002 0.000 0.298 149 H C 1.250 176.549 175.328 -0.049 0.000 1.106 149 H CA 1.760 57.768 56.048 -0.067 0.000 1.297 149 H CB 0.139 29.874 29.762 -0.045 0.000 1.375 149 H HN 0.704 nan 8.280 nan 0.000 0.509 150 D N -0.348 120.083 120.400 0.053 0.000 2.328 150 D HA -0.044 4.597 4.640 0.002 0.000 0.221 150 D C 1.031 177.319 176.300 -0.020 0.000 1.072 150 D CA 0.257 54.261 54.000 0.007 0.000 0.850 150 D CB -0.209 40.604 40.800 0.022 0.000 0.922 150 D HN 0.449 nan 8.370 nan 0.000 0.516 151 E N -1.436 118.748 120.200 -0.028 0.000 2.473 151 E HA 0.145 4.496 4.350 0.002 0.000 0.204 151 E C -0.734 175.818 176.600 -0.080 0.000 0.994 151 E CA -0.113 56.267 56.400 -0.032 0.000 0.945 151 E CB 0.791 30.506 29.700 0.025 0.000 0.990 151 E HN 0.166 nan 8.360 nan 0.000 0.493 152 Y N -0.715 119.424 120.300 -0.268 0.000 2.604 152 Y HA 0.311 4.862 4.550 0.002 0.000 0.331 152 Y C -1.260 174.537 175.900 -0.172 0.000 1.158 152 Y CA -0.804 57.121 58.100 -0.292 0.000 1.056 152 Y CB 1.986 40.225 38.460 -0.369 0.000 1.330 152 Y HN -0.249 nan 8.280 nan 0.000 0.457 153 S N 2.908 118.439 115.700 -0.281 0.000 2.618 153 S HA 0.771 5.242 4.470 0.002 0.000 0.277 153 S C -1.773 172.816 174.600 -0.019 0.000 1.138 153 S CA -0.873 57.270 58.200 -0.096 0.000 0.844 153 S CB 1.862 64.984 63.200 -0.130 0.000 1.127 153 S HN 0.509 nan 8.310 nan 0.000 0.474 154 L N 1.510 122.766 121.223 0.055 0.000 2.362 154 L HA 0.499 4.840 4.340 0.002 0.000 0.271 154 L C -0.406 176.530 176.870 0.109 0.000 1.002 154 L CA -0.755 54.120 54.840 0.058 0.000 0.818 154 L CB 1.483 43.555 42.059 0.022 0.000 1.298 154 L HN 0.673 nan 8.230 nan 0.000 0.420 155 H N 3.936 122.959 119.070 -0.079 0.000 2.767 155 H HA 0.189 4.746 4.556 0.002 0.000 0.316 155 H C 0.441 175.735 175.328 -0.056 0.000 1.059 155 H CA -0.100 55.908 56.048 -0.067 0.000 1.461 155 H CB 1.601 31.324 29.762 -0.065 0.000 1.475 155 H HN 0.577 nan 8.280 nan 0.000 0.531 156 I N -0.594 119.999 120.570 0.040 0.000 3.947 156 I HA 0.246 4.417 4.170 0.002 0.000 0.327 156 I C -0.567 175.550 176.117 -0.001 0.000 1.519 156 I CA -0.625 60.682 61.300 0.011 0.000 1.122 156 I CB 0.267 38.266 38.000 -0.002 0.000 1.146 156 I HN 0.274 nan 8.210 nan 0.000 0.442 157 D N 3.199 123.597 120.400 -0.005 0.000 2.449 157 D HA 0.034 4.675 4.640 0.002 0.000 0.236 157 D C -0.067 176.232 176.300 -0.002 0.000 1.149 157 D CA 0.424 54.417 54.000 -0.012 0.000 0.878 157 D CB 0.631 41.421 40.800 -0.017 0.000 1.198 157 D HN 0.342 nan 8.370 nan 0.000 0.446 158 E N 1.801 121.998 120.200 -0.005 0.000 2.414 158 E HA -0.072 4.279 4.350 0.002 0.000 0.263 158 E C 0.429 177.029 176.600 -0.000 0.000 1.000 158 E CA 0.324 56.723 56.400 -0.002 0.000 0.914 158 E CB 0.595 30.293 29.700 -0.004 0.000 0.948 158 E HN 0.465 nan 8.360 nan 0.000 0.444 159 Q N -0.268 119.533 119.800 0.001 0.000 2.858 159 Q HA -0.342 3.999 4.340 0.002 0.000 0.191 159 Q C 1.697 177.699 176.000 0.004 0.000 2.796 159 Q CA 2.326 58.131 55.803 0.002 0.000 0.359 159 Q CB -1.621 27.118 28.738 0.001 0.000 0.330 159 Q HN 0.790 nan 8.270 nan 0.000 0.511 160 T N -1.783 112.775 114.554 0.008 0.000 3.014 160 T HA 0.269 4.620 4.350 0.002 0.000 0.263 160 T C 1.045 175.760 174.700 0.024 0.000 1.078 160 T CA 0.634 62.743 62.100 0.015 0.000 1.135 160 T CB -0.010 68.870 68.868 0.019 0.000 0.895 160 T HN 0.492 nan 8.240 nan 0.000 0.480 161 G N 1.560 110.376 108.800 0.026 0.000 2.525 161 G HA2 0.518 4.479 3.960 0.002 0.000 0.287 161 G HA3 0.518 4.479 3.960 0.002 0.000 0.287 161 G C -0.119 174.784 174.900 0.004 0.000 1.350 161 G CA -0.254 44.868 45.100 0.038 0.000 1.039 161 G HN 0.713 nan 8.290 nan 0.000 0.513 162 V N -1.376 118.532 119.914 -0.010 0.000 2.834 162 V HA 0.525 4.646 4.120 0.002 0.000 0.301 162 V C 1.160 177.236 176.094 -0.031 0.000 1.066 162 V CA 0.494 62.771 62.300 -0.039 0.000 1.052 162 V CB 1.325 33.097 31.823 -0.085 0.000 1.021 162 V HN 0.953 nan 8.190 nan 0.000 0.480 163 S N 2.333 118.016 115.700 -0.029 0.000 2.470 163 S HA 0.300 4.771 4.470 0.002 0.000 0.222 163 S C 1.136 175.722 174.600 -0.023 0.000 1.024 163 S CA 0.278 58.467 58.200 -0.018 0.000 0.931 163 S CB -0.426 62.770 63.200 -0.008 0.000 0.791 163 S HN 1.527 nan 8.310 nan 0.000 0.513 164 G N 1.589 110.364 108.800 -0.041 0.000 2.572 164 G HA2 0.567 4.527 3.960 0.002 0.000 0.261 164 G HA3 0.567 4.527 3.960 0.002 0.000 0.261 164 G C -0.469 174.378 174.900 -0.088 0.000 1.197 164 G CA -0.649 44.423 45.100 -0.046 0.000 0.870 164 G HN 0.217 nan 8.290 nan 0.000 0.548 165 R N -0.648 119.812 120.500 -0.067 0.000 2.837 165 R HA 0.349 4.690 4.340 0.002 0.000 0.271 165 R C -1.112 175.147 176.300 -0.068 0.000 0.993 165 R CA -0.913 55.142 56.100 -0.074 0.000 0.931 165 R CB 1.323 31.636 30.300 0.021 0.000 1.206 165 R HN 0.414 nan 8.270 nan 0.000 0.474 166 F N 1.044 120.989 119.950 -0.007 0.000 2.506 166 F HA 0.115 4.643 4.527 0.002 0.000 0.351 166 F C 0.937 176.706 175.800 -0.051 0.000 1.136 166 F CA -0.037 57.872 58.000 -0.151 0.000 1.298 166 F CB 0.332 39.080 39.000 -0.420 0.000 1.145 166 F HN 0.462 nan 8.300 nan 0.000 0.593 167 W N 1.637 123.095 121.300 0.264 0.000 2.170 167 W HA 0.419 5.080 4.660 0.001 0.000 0.336 167 W C 0.936 177.534 176.519 0.131 0.000 1.283 167 W CA -0.514 56.919 57.345 0.147 0.000 1.224 167 W CB 0.017 29.540 29.460 0.104 0.000 1.132 167 W HN 0.427 nan 8.180 nan 0.000 0.571 168 S N 0.193 116.035 115.700 0.237 0.000 2.371 168 S HA -0.033 4.438 4.470 0.002 0.000 0.221 168 S C 0.401 175.087 174.600 0.144 0.000 1.036 168 S CA 0.481 58.756 58.200 0.125 0.000 0.965 168 S CB -0.220 63.039 63.200 0.099 0.000 0.845 168 S HN 0.594 nan 8.310 nan 0.000 0.475 169 E N 1.653 121.976 120.200 0.205 0.000 2.231 169 E HA 0.340 4.691 4.350 0.002 0.000 0.277 169 E C -2.659 174.114 176.600 0.288 0.000 0.999 169 E CA -2.412 54.092 56.400 0.174 0.000 0.827 169 E CB 1.027 30.790 29.700 0.104 0.000 1.101 169 E HN 0.194 nan 8.360 nan 0.000 0.393 170 P HA -0.037 nan 4.420 nan 0.000 0.265 170 P C -0.440 176.917 177.300 0.095 0.000 1.187 170 P CA 0.409 63.659 63.100 0.249 0.000 0.766 170 P CB 0.408 32.200 31.700 0.153 0.000 0.820 171 L N 2.393 123.582 121.223 -0.057 0.000 2.417 171 L HA 0.314 4.655 4.340 0.002 0.000 0.268 171 L C 0.113 176.907 176.870 -0.127 0.000 1.158 171 L CA -0.452 54.245 54.840 -0.238 0.000 0.819 171 L CB 0.597 42.325 42.059 -0.551 0.000 1.112 171 L HN 0.094 nan 8.230 nan 0.000 0.458 172 V N 1.620 121.450 119.914 -0.139 0.000 2.540 172 V HA 0.712 4.833 4.120 0.002 0.000 0.302 172 V C -0.161 175.811 176.094 -0.203 0.000 1.035 172 V CA -0.577 61.652 62.300 -0.118 0.000 0.873 172 V CB 1.696 33.461 31.823 -0.097 0.000 0.992 172 V HN 0.845 nan 8.190 nan 0.000 0.428 173 A N 3.848 126.517 122.820 -0.251 0.000 2.335 173 A HA 0.842 5.163 4.320 0.002 0.000 0.304 173 A C -0.711 176.411 177.584 -0.770 0.000 1.118 173 A CA -0.506 51.208 52.037 -0.538 0.000 0.757 173 A CB 1.274 19.980 19.000 -0.490 0.000 1.188 173 A HN 0.848 nan 8.150 nan 0.000 0.460 174 E N 2.059 121.731 120.200 -0.879 0.000 2.288 174 E HA 0.593 4.944 4.350 0.002 0.000 0.268 174 E C -1.659 174.452 176.600 -0.815 0.000 0.885 174 E CA -0.546 55.466 56.400 -0.646 0.000 0.767 174 E CB 1.420 30.947 29.700 -0.288 0.000 1.220 174 E HN 0.702 nan 8.360 nan 0.000 0.427 175 W N 3.717 124.969 121.300 -0.080 0.000 2.619 175 W HA 0.163 4.824 4.660 0.002 0.000 0.327 175 W C -0.412 176.156 176.519 0.080 0.000 1.027 175 W CA -0.608 56.733 57.345 -0.007 0.000 1.233 175 W CB 1.605 31.052 29.460 -0.022 0.000 1.370 175 W HN 0.712 nan 8.180 nan 0.000 0.453 176 D N -0.932 119.627 120.400 0.264 0.000 2.354 176 D HA -0.060 4.581 4.640 0.002 0.000 0.209 176 D C 0.208 176.734 176.300 0.377 0.000 1.015 176 D CA 0.790 54.957 54.000 0.277 0.000 0.867 176 D CB 0.342 41.242 40.800 0.167 0.000 0.933 176 D HN 0.114 nan 8.370 nan 0.000 0.520 177 D N 0.084 120.677 120.400 0.322 0.000 2.938 177 D HA 0.064 4.705 4.640 0.002 0.000 0.369 177 D C -0.909 175.507 176.300 0.193 0.000 1.301 177 D CA -0.553 53.585 54.000 0.231 0.000 0.805 177 D CB 0.023 40.943 40.800 0.200 0.000 1.161 177 D HN 0.109 nan 8.370 nan 0.000 0.474 178 F N 2.202 122.214 119.950 0.104 0.000 2.472 178 F HA 0.156 4.684 4.527 0.002 0.000 0.364 178 F C 0.457 176.286 175.800 0.048 0.000 1.090 178 F CA -0.197 57.852 58.000 0.080 0.000 1.188 178 F CB 0.615 39.666 39.000 0.086 0.000 1.105 178 F HN -0.160 nan 8.300 nan 0.000 0.536 179 E N 7.438 127.171 120.200 -0.777 0.000 2.081 179 E HA 0.024 4.375 4.350 0.002 0.000 0.276 179 E C -1.167 174.874 176.600 -0.932 0.000 0.950 179 E CA -0.444 55.564 56.400 -0.653 0.000 0.776 179 E CB 0.886 30.379 29.700 -0.346 0.000 1.094 179 E HN 0.732 nan 8.360 nan 0.000 0.402 180 W N 5.330 126.099 121.300 -0.885 0.000 2.291 180 W HA 0.231 4.892 4.660 0.001 0.000 0.312 180 W C -0.518 175.716 176.519 -0.475 0.000 1.061 180 W CA -0.741 56.108 57.345 -0.826 0.000 1.296 180 W CB 0.854 29.673 29.460 -1.069 0.000 1.223 180 W HN 0.349 nan 8.180 nan 0.000 0.421 181 K N 4.063 123.865 120.400 -0.998 0.000 2.387 181 K HA 0.336 4.657 4.320 0.002 0.000 0.203 181 K C 0.496 176.438 176.600 -1.097 0.000 1.030 181 K CA 0.476 56.250 56.287 -0.854 0.000 1.099 181 K CB 0.562 32.743 32.500 -0.531 0.000 0.863 181 K HN 0.729 nan 8.250 nan 0.000 0.529 182 G N 1.146 108.744 108.800 -2.005 0.000 2.592 182 G HA2 -0.144 3.817 3.960 0.002 0.000 0.684 182 G HA3 -0.144 3.817 3.960 0.002 0.000 0.684 182 G C -2.807 171.329 174.900 -1.273 0.000 1.291 182 G CA -1.294 42.878 45.100 -1.547 0.000 0.891 182 G HN -0.102 nan 8.290 nan 0.000 0.544 183 P HA 0.208 nan 4.420 nan 0.000 0.264 183 P C -0.003 176.541 177.300 -1.259 0.000 1.183 183 P CA 0.367 62.665 63.100 -1.337 0.000 0.763 183 P CB 0.482 31.583 31.700 -0.998 0.000 0.807 184 Q N 1.670 120.529 119.800 -1.568 0.000 2.182 184 Q HA 0.214 4.555 4.340 0.002 0.000 0.270 184 Q C -0.668 175.253 176.000 -0.131 0.000 0.861 184 Q CA 0.032 55.410 55.803 -0.708 0.000 1.098 184 Q CB -0.012 28.174 28.738 -0.920 0.000 1.188 184 Q HN 0.594 nan 8.270 nan 0.000 0.464 185 W N 0.000 121.347 121.300 0.078 0.000 2.388 185 W HA 0.000 4.661 4.660 0.002 0.000 0.303 185 W CA 0.000 57.423 57.345 0.130 0.000 1.226 185 W CB 0.000 29.575 29.460 0.192 0.000 1.126 185 W HN 0.000 nan 8.180 nan 0.000 0.535