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 1smv_1_B DATA FIRST_RESID 65 DATA SEQUENCE GAITVLHCEL TAEIGVTDSI VVSSELVMPY TVGTWLRGVA DNWSKYSWLS DATA SEQUENCE VRYTYIPSCP SSTAGSIHMG FQYDMADTVP VSVNKLSNLR GYVSGQVWSG DATA SEQUENCE SAGLcFINNS RcSDTSTAIS TTLDVSELGK KWYPYKTSAD YATAVGVDVN DATA SEQUENCE IATDLVPARL VIALLDGSSS TAVAAGRIYD TYTIQMIEPT ASALNL 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 65 G HA2 0.000 nan 3.960 nan 0.000 0.244 65 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 65 G C 0.000 174.937 174.900 0.062 0.000 0.946 65 G CA 0.000 45.128 45.100 0.046 0.000 0.502 66 A N 1.036 123.894 122.820 0.063 0.000 2.362 66 A HA 0.684 5.004 4.320 0.000 0.000 0.276 66 A C -0.292 177.327 177.584 0.059 0.000 1.153 66 A CA -0.142 51.946 52.037 0.085 0.000 0.813 66 A CB 0.278 19.376 19.000 0.162 0.000 1.081 66 A HN 1.267 nan 8.150 nan 0.000 0.507 67 I N 1.279 121.842 120.570 -0.011 0.000 2.406 67 I HA 0.608 4.778 4.170 0.000 0.000 0.290 67 I C -0.349 175.700 176.117 -0.113 0.000 0.999 67 I CA 0.072 61.344 61.300 -0.047 0.000 1.124 67 I CB 2.030 40.024 38.000 -0.010 0.000 1.289 67 I HN 0.368 nan 8.210 nan 0.000 0.441 68 T N 6.175 120.711 114.554 -0.029 0.000 2.794 68 T HA 0.660 5.010 4.350 0.000 0.000 0.280 68 T C -0.506 174.209 174.700 0.026 0.000 0.987 68 T CA -0.509 61.592 62.100 0.002 0.000 0.993 68 T CB 1.584 70.480 68.868 0.047 0.000 0.939 68 T HN 0.491 nan 8.240 nan 0.000 0.449 69 V N 3.916 123.869 119.914 0.065 0.000 2.680 69 V HA 0.620 4.740 4.120 0.000 0.000 0.309 69 V C -0.850 175.371 176.094 0.211 0.000 1.052 69 V CA -0.830 61.558 62.300 0.146 0.000 0.908 69 V CB 2.074 34.013 31.823 0.193 0.000 1.001 69 V HN 0.731 nan 8.190 nan 0.000 0.431 70 L N 4.401 125.722 121.223 0.163 0.000 2.381 70 L HA 0.728 5.068 4.340 0.000 0.000 0.274 70 L C -1.020 175.862 176.870 0.020 0.000 0.988 70 L CA -0.187 54.701 54.840 0.079 0.000 0.824 70 L CB 1.787 43.870 42.059 0.041 0.000 1.263 70 L HN 0.844 nan 8.230 nan 0.000 0.410 71 H N 2.173 120.969 119.070 -0.457 0.000 3.024 71 H HA 0.681 5.237 4.556 0.000 0.000 0.324 71 H C -1.312 173.535 175.328 -0.803 0.000 1.347 71 H CA -0.564 55.143 56.048 -0.568 0.000 1.182 71 H CB 1.429 30.936 29.762 -0.425 0.000 1.889 71 H HN 0.869 nan 8.280 nan 0.000 0.528 72 C N 3.117 121.863 119.300 -0.925 0.000 2.396 72 C HA 0.817 5.277 4.460 0.000 0.000 0.321 72 C C -0.179 174.472 174.990 -0.565 0.000 1.233 72 C CA -0.128 58.540 59.018 -0.583 0.000 1.440 72 C CB 0.541 28.049 27.740 -0.388 0.000 2.110 72 C HN 0.813 nan 8.230 nan 0.000 0.473 73 E N 2.708 122.823 120.200 -0.143 0.000 2.433 73 E HA 0.652 5.002 4.350 0.000 0.000 0.278 73 E C -1.247 175.468 176.600 0.191 0.000 0.976 73 E CA -0.738 55.684 56.400 0.036 0.000 0.793 73 E CB 1.375 31.175 29.700 0.167 0.000 1.311 73 E HN 0.901 nan 8.360 nan 0.000 0.460 74 L N 1.620 122.927 121.223 0.142 0.000 2.513 74 L HA 0.168 4.508 4.340 0.000 0.000 0.272 74 L C 0.667 177.500 176.870 -0.062 0.000 1.187 74 L CA 1.095 55.842 54.840 -0.155 0.000 0.895 74 L CB 1.086 43.032 42.059 -0.188 0.000 1.147 74 L HN 0.874 nan 8.230 nan 0.000 0.483 75 T N 3.038 117.533 114.554 -0.098 0.000 2.999 75 T HA 0.603 4.954 4.350 0.000 0.000 0.247 75 T C 0.145 174.839 174.700 -0.010 0.000 1.012 75 T CA 0.433 62.546 62.100 0.020 0.000 1.048 75 T CB 0.108 69.053 68.868 0.129 0.000 1.020 75 T HN 0.878 nan 8.240 nan 0.000 0.478 76 A N 0.669 123.444 122.820 -0.076 0.000 2.566 76 A HA 0.648 4.968 4.320 0.000 0.000 0.297 76 A C -1.409 176.121 177.584 -0.090 0.000 1.059 76 A CA -0.775 51.228 52.037 -0.055 0.000 0.691 76 A CB 1.256 20.247 19.000 -0.015 0.000 1.282 76 A HN 0.356 nan 8.150 nan 0.000 0.401 77 E N 1.647 121.812 120.200 -0.060 0.000 2.216 77 E HA 0.473 4.823 4.350 0.000 0.000 0.279 77 E C -0.827 175.772 176.600 -0.002 0.000 0.997 77 E CA -0.613 55.757 56.400 -0.050 0.000 0.817 77 E CB 1.531 31.206 29.700 -0.042 0.000 1.096 77 E HN 0.451 nan 8.360 nan 0.000 0.393 78 I N 1.904 122.493 120.570 0.033 0.000 2.404 78 I HA 0.415 4.585 4.170 0.000 0.000 0.293 78 I C 0.487 176.648 176.117 0.074 0.000 0.992 78 I CA -0.442 60.905 61.300 0.078 0.000 1.149 78 I CB 1.348 39.466 38.000 0.197 0.000 1.315 78 I HN 0.523 nan 8.210 nan 0.000 0.446 79 G N 4.372 113.203 108.800 0.051 0.000 2.524 79 G HA2 0.595 4.555 3.960 0.000 0.000 0.310 79 G HA3 0.595 4.555 3.960 0.000 0.000 0.310 79 G C -1.625 173.298 174.900 0.039 0.000 1.279 79 G CA -0.524 44.603 45.100 0.045 0.000 0.974 79 G HN 0.386 nan 8.290 nan 0.000 0.484 80 V N 1.426 121.366 119.914 0.042 0.000 2.555 80 V HA 0.886 5.006 4.120 0.000 0.000 0.302 80 V C 0.303 176.415 176.094 0.029 0.000 1.038 80 V CA 0.195 62.514 62.300 0.032 0.000 0.887 80 V CB 1.908 33.754 31.823 0.039 0.000 0.991 80 V HN 1.250 nan 8.190 nan 0.000 0.434 81 T N 1.620 116.187 114.554 0.021 0.000 2.773 81 T HA 0.438 4.788 4.350 0.000 0.000 0.278 81 T C 0.231 174.941 174.700 0.017 0.000 1.011 81 T CA 0.116 62.227 62.100 0.018 0.000 1.014 81 T CB 1.528 70.403 68.868 0.012 0.000 1.293 81 T HN 0.692 nan 8.240 nan 0.000 0.554 82 D N -0.327 120.082 120.400 0.015 0.000 2.319 82 D HA 0.200 4.840 4.640 0.000 0.000 0.230 82 D C -0.002 176.302 176.300 0.008 0.000 1.094 82 D CA -0.335 53.673 54.000 0.014 0.000 0.856 82 D CB -0.269 40.539 40.800 0.014 0.000 0.915 82 D HN 0.336 nan 8.370 nan 0.000 0.517 83 S N -0.131 115.572 115.700 0.004 0.000 2.570 83 S HA 0.402 4.872 4.470 0.000 0.000 0.286 83 S C -0.251 174.344 174.600 -0.009 0.000 1.099 83 S CA -0.951 57.247 58.200 -0.003 0.000 0.913 83 S CB 2.165 65.362 63.200 -0.004 0.000 1.085 83 S HN 0.268 nan 8.310 nan 0.000 0.480 84 I N 2.450 123.008 120.570 -0.020 0.000 2.648 84 I HA 0.270 4.440 4.170 0.000 0.000 0.284 84 I C -1.293 174.808 176.117 -0.028 0.000 1.153 84 I CA 0.188 61.469 61.300 -0.032 0.000 1.426 84 I CB 0.320 38.289 38.000 -0.051 0.000 1.381 84 I HN 0.301 nan 8.210 nan 0.000 0.571 85 V N 8.193 128.090 119.914 -0.029 0.000 2.462 85 V HA 0.255 4.375 4.120 0.000 0.000 0.288 85 V C -0.249 175.824 176.094 -0.036 0.000 1.020 85 V CA -0.608 61.676 62.300 -0.026 0.000 0.857 85 V CB 1.460 33.273 31.823 -0.017 0.000 1.013 85 V HN 0.468 nan 8.190 nan 0.000 0.431 86 V N 4.544 124.433 119.914 -0.040 0.000 2.481 86 V HA 0.778 4.898 4.120 0.000 0.000 0.286 86 V C 0.381 176.447 176.094 -0.046 0.000 1.042 86 V CA -0.041 62.229 62.300 -0.050 0.000 0.928 86 V CB 1.815 33.607 31.823 -0.053 0.000 0.986 86 V HN 1.023 nan 8.190 nan 0.000 0.462 87 S N 2.647 118.312 115.700 -0.058 0.000 2.651 87 S HA 0.931 5.401 4.470 0.000 0.000 0.279 87 S C -0.667 173.883 174.600 -0.083 0.000 1.148 87 S CA -0.617 57.549 58.200 -0.057 0.000 0.837 87 S CB 2.220 65.390 63.200 -0.051 0.000 1.138 87 S HN 1.046 nan 8.310 nan 0.000 0.478 88 S N -0.571 115.081 115.700 -0.080 0.000 2.556 88 S HA 0.731 5.201 4.470 0.000 0.000 0.271 88 S C -1.513 173.026 174.600 -0.101 0.000 1.135 88 S CA -0.786 57.348 58.200 -0.110 0.000 0.858 88 S CB 1.864 65.010 63.200 -0.089 0.000 1.114 88 S HN 0.973 nan 8.310 nan 0.000 0.468 89 E N 1.538 121.656 120.200 -0.135 0.000 2.256 89 E HA 0.467 4.817 4.350 0.000 0.000 0.268 89 E C -1.234 175.313 176.600 -0.087 0.000 0.877 89 E CA -0.800 55.542 56.400 -0.096 0.000 0.757 89 E CB 1.297 30.942 29.700 -0.091 0.000 1.183 89 E HN 0.713 nan 8.360 nan 0.000 0.418 90 L N 3.536 124.714 121.223 -0.076 0.000 2.416 90 L HA 0.149 4.489 4.340 0.000 0.000 0.272 90 L C 0.140 177.019 176.870 0.015 0.000 1.161 90 L CA -0.515 54.274 54.840 -0.084 0.000 0.845 90 L CB 1.091 43.021 42.059 -0.215 0.000 1.119 90 L HN 0.461 nan 8.230 nan 0.000 0.464 91 V N 5.269 125.222 119.914 0.065 0.000 2.008 91 V HA 0.138 4.258 4.120 0.000 0.000 0.262 91 V C 0.344 176.644 176.094 0.343 0.000 1.580 91 V CA 0.063 62.467 62.300 0.174 0.000 1.515 91 V CB -0.726 31.173 31.823 0.126 0.000 1.474 91 V HN 0.695 nan 8.190 nan 0.000 0.504 92 M N 1.168 120.922 119.600 0.257 0.000 2.572 92 M HA 0.606 5.086 4.480 0.000 0.000 0.299 92 M C -2.525 173.803 176.300 0.048 0.000 1.205 92 M CA -1.959 53.444 55.300 0.171 0.000 0.876 92 M CB 2.434 35.033 32.600 -0.002 0.000 1.728 92 M HN -0.092 nan 8.290 nan 0.000 0.458 93 P HA -0.244 nan 4.420 nan 0.000 0.219 93 P C 1.185 178.428 177.300 -0.094 0.000 1.161 93 P CA 1.954 64.899 63.100 -0.257 0.000 0.909 93 P CB -0.318 31.109 31.700 -0.455 0.000 0.793 94 Y N 0.411 120.520 120.300 -0.318 0.000 2.207 94 Y HA -0.234 4.316 4.550 0.000 0.000 0.287 94 Y C 2.131 177.983 175.900 -0.081 0.000 1.156 94 Y CA 2.443 60.421 58.100 -0.203 0.000 1.182 94 Y CB -0.940 37.309 38.460 -0.352 0.000 0.979 94 Y HN 0.067 nan 8.280 nan 0.000 0.521 95 T N -4.447 110.187 114.554 0.133 0.000 3.037 95 T HA 0.026 4.376 4.350 0.000 0.000 0.251 95 T C 1.873 176.620 174.700 0.078 0.000 1.079 95 T CA 0.669 62.834 62.100 0.108 0.000 1.067 95 T CB -0.625 68.294 68.868 0.085 0.000 0.948 95 T HN 0.109 nan 8.240 nan 0.000 0.496 96 V N 1.512 121.479 119.914 0.087 0.000 2.469 96 V HA 0.251 4.371 4.120 0.000 0.000 0.251 96 V C 1.437 177.597 176.094 0.111 0.000 1.064 96 V CA 1.775 64.140 62.300 0.109 0.000 1.066 96 V CB -0.676 31.191 31.823 0.072 0.000 0.667 96 V HN 0.948 nan 8.190 nan 0.000 0.461 97 G N -2.366 106.487 108.800 0.088 0.000 2.442 97 G HA2 0.323 4.283 3.960 0.000 0.000 0.296 97 G HA3 0.323 4.283 3.960 0.000 0.000 0.296 97 G C 0.336 175.294 174.900 0.096 0.000 1.564 97 G CA 0.292 45.466 45.100 0.123 0.000 0.828 97 G HN 0.117 nan 8.290 nan 0.000 0.571 98 T N -2.572 112.040 114.554 0.097 0.000 2.867 98 T HA -0.135 4.215 4.350 0.000 0.000 0.268 98 T C 1.820 176.595 174.700 0.125 0.000 1.057 98 T CA 1.978 64.110 62.100 0.053 0.000 1.136 98 T CB -0.199 68.697 68.868 0.047 0.000 0.874 98 T HN 0.565 nan 8.240 nan 0.000 0.466 99 W N 1.325 122.669 121.300 0.072 0.000 2.353 99 W HA 0.059 4.719 4.660 0.000 0.000 0.319 99 W C 2.052 178.620 176.519 0.081 0.000 1.207 99 W CA 0.864 58.263 57.345 0.090 0.000 1.291 99 W CB -0.719 28.837 29.460 0.159 0.000 1.159 99 W HN 0.217 nan 8.180 nan 0.000 0.478 100 L N 1.749 123.196 121.223 0.373 0.000 2.042 100 L HA -0.176 4.164 4.340 0.000 0.000 0.210 100 L C 2.732 179.591 176.870 -0.018 0.000 1.076 100 L CA 2.545 57.471 54.840 0.144 0.000 0.749 100 L CB -1.275 40.855 42.059 0.119 0.000 0.893 100 L HN 0.143 nan 8.230 nan 0.000 0.432 101 R N -0.718 119.778 120.500 -0.006 0.000 2.119 101 R HA -0.196 4.144 4.340 0.000 0.000 0.246 101 R C 2.083 178.374 176.300 -0.015 0.000 1.146 101 R CA 1.847 57.927 56.100 -0.034 0.000 0.962 101 R CB -0.885 29.263 30.300 -0.253 0.000 0.863 101 R HN 0.544 nan 8.270 nan 0.000 0.442 102 G N 0.046 108.774 108.800 -0.121 0.000 2.403 102 G HA2 -0.180 3.780 3.960 0.000 0.000 0.216 102 G HA3 -0.180 3.780 3.960 0.000 0.000 0.216 102 G C 1.416 176.190 174.900 -0.211 0.000 1.154 102 G CA 0.708 45.710 45.100 -0.163 0.000 0.784 102 G HN 0.363 nan 8.290 nan 0.000 0.538 103 V N -0.340 119.385 119.914 -0.315 0.000 2.407 103 V HA 0.262 4.382 4.120 0.000 0.000 0.245 103 V C 2.822 178.948 176.094 0.053 0.000 1.041 103 V CA 1.904 64.074 62.300 -0.217 0.000 1.040 103 V CB -0.646 30.897 31.823 -0.468 0.000 0.671 103 V HN 0.340 nan 8.190 nan 0.000 0.455 104 A N 0.589 123.405 122.820 -0.007 0.000 2.125 104 A HA -0.084 4.236 4.320 0.000 0.000 0.219 104 A C 2.002 179.470 177.584 -0.193 0.000 1.156 104 A CA 2.061 54.133 52.037 0.057 0.000 0.671 104 A CB -1.569 17.463 19.000 0.052 0.000 0.794 104 A HN 0.857 nan 8.150 nan 0.000 0.459 105 D N 0.186 120.305 120.400 -0.468 0.000 2.219 105 D HA -0.150 4.490 4.640 0.000 0.000 0.205 105 D C 1.497 177.533 176.300 -0.440 0.000 0.970 105 D CA 1.111 54.577 54.000 -0.890 0.000 0.851 105 D CB -0.798 39.717 40.800 -0.476 0.000 0.943 105 D HN 0.603 nan 8.370 nan 0.000 0.488 106 N N -0.916 117.642 118.700 -0.237 0.000 2.521 106 N HA 0.005 4.745 4.740 0.000 0.000 0.188 106 N C -0.355 174.853 175.510 -0.503 0.000 1.146 106 N CA 0.315 53.119 53.050 -0.410 0.000 0.893 106 N CB 0.305 38.402 38.487 -0.650 0.000 0.975 106 N HN 0.600 nan 8.380 nan 0.000 0.451 107 W N -0.147 121.042 121.300 -0.186 0.000 2.844 107 W HA 0.235 4.895 4.660 0.000 0.000 0.340 107 W C 0.787 177.268 176.519 -0.064 0.000 1.093 107 W CA -0.679 56.610 57.345 -0.094 0.000 1.212 107 W CB 1.461 30.897 29.460 -0.041 0.000 1.422 107 W HN -0.153 nan 8.180 nan 0.000 0.515 108 S N 1.024 116.848 115.700 0.205 0.000 2.377 108 S HA 0.010 4.480 4.470 0.000 0.000 0.223 108 S C 0.419 175.163 174.600 0.239 0.000 1.030 108 S CA 0.976 59.273 58.200 0.160 0.000 0.970 108 S CB 0.204 63.452 63.200 0.080 0.000 0.830 108 S HN 0.259 nan 8.310 nan 0.000 0.473 109 K N -0.056 120.488 120.400 0.239 0.000 2.480 109 K HA 0.545 4.865 4.320 0.000 0.000 0.258 109 K C -1.543 175.274 176.600 0.362 0.000 0.990 109 K CA -0.792 55.647 56.287 0.254 0.000 0.857 109 K CB 2.296 34.850 32.500 0.090 0.000 1.384 109 K HN 0.267 nan 8.250 nan 0.000 0.446 110 Y N -2.617 117.846 120.300 0.272 0.000 2.689 110 Y HA 0.715 5.265 4.550 0.000 0.000 0.333 110 Y C -0.950 175.059 175.900 0.181 0.000 1.190 110 Y CA -1.168 57.049 58.100 0.195 0.000 1.063 110 Y CB 1.783 40.166 38.460 -0.130 0.000 1.294 110 Y HN 0.432 nan 8.280 nan 0.000 0.466 111 S N 0.227 115.919 115.700 -0.014 0.000 2.572 111 S HA 0.454 4.925 4.470 0.000 0.000 0.274 111 S C -2.169 172.397 174.600 -0.058 0.000 1.150 111 S CA -0.638 57.375 58.200 -0.312 0.000 0.944 111 S CB 0.473 63.116 63.200 -0.928 0.000 1.071 111 S HN 0.680 nan 8.310 nan 0.000 0.479 112 W N 5.441 126.783 121.300 0.070 0.000 2.345 112 W HA 0.375 5.035 4.660 0.000 0.000 0.308 112 W C 1.167 177.684 176.519 -0.004 0.000 1.273 112 W CA -0.630 56.760 57.345 0.075 0.000 1.243 112 W CB 0.777 30.281 29.460 0.073 0.000 1.260 112 W HN 0.583 nan 8.180 nan 0.000 0.509 113 L N 2.640 124.042 121.223 0.298 0.000 2.298 113 L HA 0.127 4.467 4.340 0.000 0.000 0.209 113 L C 0.892 177.834 176.870 0.120 0.000 1.084 113 L CA 0.763 55.689 54.840 0.144 0.000 0.816 113 L CB 0.112 42.236 42.059 0.109 0.000 0.967 113 L HN 0.373 nan 8.230 nan 0.000 0.460 114 S N -0.717 115.073 115.700 0.150 0.000 2.563 114 S HA 0.520 4.990 4.470 0.000 0.000 0.279 114 S C -1.356 173.225 174.600 -0.032 0.000 1.155 114 S CA -0.506 57.718 58.200 0.038 0.000 0.928 114 S CB 1.718 64.935 63.200 0.027 0.000 1.107 114 S HN -0.192 nan 8.310 nan 0.000 0.462 115 V N 5.205 125.009 119.914 -0.183 0.000 2.569 115 V HA 0.680 4.800 4.120 0.000 0.000 0.301 115 V C -0.328 175.615 176.094 -0.251 0.000 1.044 115 V CA -0.683 61.407 62.300 -0.350 0.000 0.874 115 V CB 1.744 33.155 31.823 -0.685 0.000 1.002 115 V HN 0.890 nan 8.190 nan 0.000 0.424 116 R N 4.038 124.374 120.500 -0.274 0.000 2.538 116 R HA 0.599 4.939 4.340 0.000 0.000 0.292 116 R C -2.147 174.006 176.300 -0.245 0.000 1.008 116 R CA -0.582 55.400 56.100 -0.196 0.000 0.896 116 R CB 1.662 31.812 30.300 -0.250 0.000 1.187 116 R HN 0.574 nan 8.270 nan 0.000 0.440 117 Y N 1.988 122.258 120.300 -0.050 0.000 2.328 117 Y HA 0.374 4.924 4.550 0.000 0.000 0.337 117 Y C -0.119 175.756 175.900 -0.041 0.000 1.008 117 Y CA -0.226 57.856 58.100 -0.029 0.000 1.129 117 Y CB 2.601 41.038 38.460 -0.039 0.000 1.185 117 Y HN 0.500 nan 8.280 nan 0.000 0.476 118 T N 3.470 118.112 114.554 0.148 0.000 2.879 118 T HA 0.201 4.551 4.350 0.000 0.000 0.290 118 T C -1.562 173.279 174.700 0.233 0.000 0.993 118 T CA -0.752 61.432 62.100 0.140 0.000 0.975 118 T CB 0.611 69.546 68.868 0.112 0.000 0.981 118 T HN 0.435 nan 8.240 nan 0.000 0.439 119 Y N 4.629 124.973 120.300 0.074 0.000 2.313 119 Y HA 0.620 5.170 4.550 0.000 0.000 0.332 119 Y C -0.847 175.108 175.900 0.091 0.000 1.071 119 Y CA -1.091 57.050 58.100 0.068 0.000 1.169 119 Y CB 0.497 38.949 38.460 -0.013 0.000 1.192 119 Y HN 0.429 nan 8.280 nan 0.000 0.487 120 I N 8.929 129.250 120.570 -0.415 0.000 2.436 120 I HA 0.325 4.495 4.170 0.000 0.000 0.289 120 I C -2.444 173.303 176.117 -0.618 0.000 1.010 120 I CA -2.544 58.574 61.300 -0.304 0.000 1.098 120 I CB 1.842 39.823 38.000 -0.031 0.000 1.266 120 I HN 0.540 nan 8.210 nan 0.000 0.434 121 P HA 0.229 nan 4.420 nan 0.000 0.276 121 P C 0.029 177.285 177.300 -0.073 0.000 1.244 121 P CA -0.154 62.823 63.100 -0.204 0.000 0.801 121 P CB 1.443 33.173 31.700 0.050 0.000 1.006 122 S N -1.546 114.151 115.700 -0.005 0.000 2.820 122 S HA 0.137 4.607 4.470 0.000 0.000 0.265 122 S C 0.810 175.444 174.600 0.056 0.000 1.043 122 S CA -0.390 57.822 58.200 0.021 0.000 1.245 122 S CB -1.264 61.938 63.200 0.004 0.000 1.187 122 S HN 0.672 nan 8.310 nan 0.000 0.673 123 C N 1.029 120.388 119.300 0.099 0.000 2.328 123 C HA 0.894 5.354 4.460 0.000 0.000 0.378 123 C C -2.627 172.433 174.990 0.116 0.000 1.249 123 C CA -1.929 57.155 59.018 0.109 0.000 2.204 123 C CB -0.220 27.605 27.740 0.142 0.000 2.218 123 C HN 0.216 nan 8.230 nan 0.000 0.564 124 P HA 0.248 nan 4.420 nan 0.000 0.276 124 P C 0.814 178.116 177.300 0.004 0.000 1.244 124 P CA -0.102 63.015 63.100 0.028 0.000 0.801 124 P CB 0.783 32.485 31.700 0.003 0.000 1.006 125 S N -0.718 114.896 115.700 -0.143 0.000 2.469 125 S HA -0.143 4.327 4.470 0.000 0.000 0.238 125 S C 1.478 175.804 174.600 -0.457 0.000 0.998 125 S CA 1.255 59.162 58.200 -0.489 0.000 0.957 125 S CB -1.190 61.679 63.200 -0.551 0.000 0.764 125 S HN 0.499 nan 8.310 nan 0.000 0.514 126 S N 0.358 115.943 115.700 -0.192 0.000 2.650 126 S HA 0.123 4.593 4.470 0.000 0.000 0.219 126 S C 0.361 174.957 174.600 -0.007 0.000 0.960 126 S CA -0.349 57.785 58.200 -0.109 0.000 0.925 126 S CB -0.682 62.476 63.200 -0.069 0.000 0.775 126 S HN 0.368 nan 8.310 nan 0.000 0.525 127 T N 3.510 118.102 114.554 0.064 0.000 2.727 127 T HA 0.604 4.954 4.350 0.000 0.000 0.295 127 T C 0.324 175.148 174.700 0.206 0.000 0.915 127 T CA -0.179 62.004 62.100 0.139 0.000 1.066 127 T CB 0.851 69.822 68.868 0.171 0.000 0.891 127 T HN 0.506 nan 8.240 nan 0.000 0.516 128 A N 3.111 126.011 122.820 0.133 0.000 2.340 128 A HA 0.841 5.161 4.320 0.000 0.000 0.268 128 A C 0.829 178.476 177.584 0.104 0.000 1.100 128 A CA 0.088 52.203 52.037 0.129 0.000 0.803 128 A CB 0.074 19.124 19.000 0.084 0.000 1.043 128 A HN 1.317 nan 8.150 nan 0.000 0.488 129 G N -0.321 108.529 108.800 0.084 0.000 2.317 129 G HA2 0.546 4.506 3.960 0.000 0.000 0.445 129 G HA3 0.546 4.506 3.960 0.000 0.000 0.445 129 G C -0.663 174.228 174.900 -0.016 0.000 1.486 129 G CA -0.121 45.003 45.100 0.040 0.000 0.991 129 G HN 2.110 nan 8.290 nan 0.000 0.660 130 S N -0.415 115.263 115.700 -0.036 0.000 2.569 130 S HA 0.835 5.306 4.470 0.000 0.000 0.280 130 S C -0.576 173.932 174.600 -0.153 0.000 1.111 130 S CA -0.763 57.349 58.200 -0.145 0.000 0.887 130 S CB 2.291 65.409 63.200 -0.137 0.000 1.095 130 S HN 1.625 nan 8.310 nan 0.000 0.476 131 I N 1.964 122.322 120.570 -0.354 0.000 2.493 131 I HA 0.558 4.728 4.170 0.000 0.000 0.298 131 I C -1.132 174.743 176.117 -0.403 0.000 0.998 131 I CA -0.679 60.434 61.300 -0.312 0.000 1.137 131 I CB 1.294 38.962 38.000 -0.554 0.000 1.310 131 I HN 0.814 nan 8.210 nan 0.000 0.445 132 H N 7.620 126.562 119.070 -0.214 0.000 2.679 132 H HA 0.528 5.084 4.556 0.000 0.000 0.360 132 H C -1.171 174.038 175.328 -0.197 0.000 1.105 132 H CA -0.864 55.065 56.048 -0.198 0.000 1.196 132 H CB 2.253 32.018 29.762 0.004 0.000 1.636 132 H HN 0.457 nan 8.280 nan 0.000 0.531 133 M N 1.394 120.898 119.600 -0.160 0.000 2.572 133 M HA 0.592 5.072 4.480 0.000 0.000 0.299 133 M C -0.126 176.069 176.300 -0.176 0.000 1.205 133 M CA -0.689 54.481 55.300 -0.217 0.000 0.876 133 M CB 3.307 35.722 32.600 -0.309 0.000 1.728 133 M HN 0.821 nan 8.290 nan 0.000 0.458 134 G N 0.976 109.604 108.800 -0.288 0.000 2.547 134 G HA2 0.695 4.655 3.960 0.000 0.000 0.291 134 G HA3 0.695 4.655 3.960 0.000 0.000 0.291 134 G C -2.245 172.390 174.900 -0.441 0.000 1.471 134 G CA -0.638 44.338 45.100 -0.206 0.000 0.798 134 G HN 0.470 nan 8.290 nan 0.000 0.504 135 F N 0.022 119.928 119.950 -0.073 0.000 2.470 135 F HA 0.697 5.224 4.527 0.000 0.000 0.329 135 F C 0.665 176.308 175.800 -0.261 0.000 1.072 135 F CA -0.485 57.373 58.000 -0.236 0.000 0.989 135 F CB 2.331 41.130 39.000 -0.334 0.000 1.193 135 F HN 0.244 nan 8.300 nan 0.000 0.481 136 Q N 0.861 120.535 119.800 -0.211 0.000 2.394 136 Q HA 0.342 4.682 4.340 0.000 0.000 0.273 136 Q C -1.136 174.661 176.000 -0.339 0.000 1.089 136 Q CA -0.627 55.095 55.803 -0.136 0.000 0.812 136 Q CB 2.363 31.075 28.738 -0.044 0.000 1.353 136 Q HN 0.749 nan 8.270 nan 0.000 0.438 137 Y N -0.937 119.414 120.300 0.086 0.000 2.471 137 Y HA 0.170 4.720 4.550 0.000 0.000 0.249 137 Y C -0.055 175.890 175.900 0.076 0.000 1.116 137 Y CA -0.376 57.771 58.100 0.078 0.000 1.240 137 Y CB 1.095 39.592 38.460 0.063 0.000 1.251 137 Y HN 0.463 nan 8.280 nan 0.000 0.527 138 D N 0.153 120.666 120.400 0.188 0.000 2.454 138 D HA 0.184 4.824 4.640 0.000 0.000 0.247 138 D C 1.019 177.382 176.300 0.105 0.000 1.129 138 D CA -0.195 53.888 54.000 0.138 0.000 0.877 138 D CB 0.852 41.720 40.800 0.113 0.000 1.082 138 D HN -0.096 nan 8.370 nan 0.000 0.537 139 M N 2.370 122.037 119.600 0.111 0.000 2.337 139 M HA -0.115 4.365 4.480 0.000 0.000 0.261 139 M C 1.757 178.102 176.300 0.076 0.000 1.067 139 M CA 0.880 56.243 55.300 0.105 0.000 1.074 139 M CB -1.351 31.347 32.600 0.163 0.000 1.395 139 M HN 0.531 nan 8.290 nan 0.000 0.431 140 A N -0.536 122.323 122.820 0.064 0.000 2.066 140 A HA -0.053 4.267 4.320 0.000 0.000 0.218 140 A C 0.738 178.345 177.584 0.038 0.000 1.157 140 A CA 0.480 52.544 52.037 0.044 0.000 0.670 140 A CB -0.405 18.617 19.000 0.038 0.000 0.804 140 A HN 0.320 nan 8.150 nan 0.000 0.453 141 D N 0.802 121.230 120.400 0.046 0.000 2.399 141 D HA 0.243 4.883 4.640 0.000 0.000 0.241 141 D C 0.181 176.497 176.300 0.027 0.000 1.133 141 D CA 0.571 54.594 54.000 0.038 0.000 0.890 141 D CB 0.487 41.317 40.800 0.050 0.000 1.201 141 D HN 0.082 nan 8.370 nan 0.000 0.432 142 T N 0.941 115.506 114.554 0.017 0.000 2.919 142 T HA 0.156 4.506 4.350 0.000 0.000 0.302 142 T C 0.388 175.090 174.700 0.002 0.000 1.031 142 T CA -0.527 61.578 62.100 0.008 0.000 1.127 142 T CB 0.703 69.573 68.868 0.003 0.000 0.952 142 T HN -0.011 nan 8.240 nan 0.000 0.540 143 V N 6.813 126.725 119.914 -0.004 0.000 2.572 143 V HA 0.136 4.256 4.120 0.000 0.000 0.291 143 V C -1.777 174.303 176.094 -0.023 0.000 1.039 143 V CA -1.547 60.743 62.300 -0.016 0.000 1.055 143 V CB 0.383 32.194 31.823 -0.020 0.000 0.969 143 V HN 0.770 nan 8.190 nan 0.000 0.482 144 P HA -0.045 nan 4.420 nan 0.000 0.261 144 P C 0.483 177.757 177.300 -0.043 0.000 1.173 144 P CA 0.482 63.558 63.100 -0.040 0.000 0.760 144 P CB 0.574 32.244 31.700 -0.051 0.000 0.783 145 V N 2.140 122.028 119.914 -0.042 0.000 3.307 145 V HA 0.030 4.150 4.120 0.000 0.000 0.253 145 V C 0.655 176.718 176.094 -0.052 0.000 1.149 145 V CA 1.435 63.711 62.300 -0.041 0.000 1.112 145 V CB 0.142 31.946 31.823 -0.032 0.000 0.777 145 V HN 0.734 nan 8.190 nan 0.000 0.464 146 S N -2.095 113.567 115.700 -0.064 0.000 2.634 146 S HA 0.402 4.872 4.470 0.000 0.000 0.296 146 S C 0.381 174.914 174.600 -0.111 0.000 1.104 146 S CA 0.103 58.256 58.200 -0.080 0.000 0.920 146 S CB 1.524 64.683 63.200 -0.070 0.000 1.111 146 S HN -0.123 nan 8.310 nan 0.000 0.493 147 V N 1.699 121.523 119.914 -0.149 0.000 2.970 147 V HA -0.106 4.014 4.120 0.000 0.000 0.260 147 V C 1.592 177.573 176.094 -0.187 0.000 1.100 147 V CA 1.906 64.070 62.300 -0.225 0.000 1.122 147 V CB -1.424 30.170 31.823 -0.381 0.000 0.721 147 V HN 0.849 nan 8.190 nan 0.000 0.483 148 N N 0.733 119.348 118.700 -0.141 0.000 2.039 148 N HA -0.165 4.575 4.740 0.000 0.000 0.193 148 N C 1.720 177.143 175.510 -0.145 0.000 1.044 148 N CA 1.749 54.721 53.050 -0.131 0.000 0.847 148 N CB -0.348 38.085 38.487 -0.090 0.000 1.030 148 N HN 0.453 nan 8.380 nan 0.000 0.422 149 K N 0.153 120.488 120.400 -0.109 0.000 2.103 149 K HA -0.106 4.214 4.320 0.000 0.000 0.207 149 K C 1.724 178.257 176.600 -0.111 0.000 1.048 149 K CA 0.722 56.953 56.287 -0.093 0.000 0.930 149 K CB -0.312 32.150 32.500 -0.065 0.000 0.716 149 K HN 0.057 nan 8.250 nan 0.000 0.444 150 L N 1.632 122.782 121.223 -0.121 0.000 2.083 150 L HA -0.154 4.186 4.340 0.000 0.000 0.209 150 L C 2.081 178.824 176.870 -0.211 0.000 1.083 150 L CA 2.056 56.838 54.840 -0.098 0.000 0.752 150 L CB -0.953 41.074 42.059 -0.054 0.000 0.899 150 L HN 0.235 nan 8.230 nan 0.000 0.433 151 S N -1.908 113.514 115.700 -0.463 0.000 2.595 151 S HA -0.102 4.368 4.470 0.000 0.000 0.235 151 S C 1.452 175.722 174.600 -0.551 0.000 0.974 151 S CA 1.044 58.604 58.200 -1.067 0.000 0.942 151 S CB -0.987 61.642 63.200 -0.951 0.000 0.766 151 S HN 0.692 nan 8.310 nan 0.000 0.536 152 N N 0.483 119.029 118.700 -0.258 0.000 2.405 152 N HA 0.266 5.006 4.740 0.000 0.000 0.175 152 N C 0.050 175.540 175.510 -0.034 0.000 1.051 152 N CA -0.090 52.888 53.050 -0.121 0.000 0.899 152 N CB -0.032 38.409 38.487 -0.077 0.000 1.000 152 N HN 0.355 nan 8.380 nan 0.000 0.451 153 L N 1.444 122.663 121.223 -0.006 0.000 2.473 153 L HA 0.112 4.452 4.340 0.000 0.000 0.268 153 L C 1.088 178.054 176.870 0.160 0.000 1.215 153 L CA -0.263 54.631 54.840 0.090 0.000 0.823 153 L CB 0.357 42.468 42.059 0.087 0.000 1.099 153 L HN 0.199 nan 8.230 nan 0.000 0.483 154 R N 0.872 121.512 120.500 0.234 0.000 2.491 154 R HA 0.186 4.527 4.340 0.000 0.000 0.283 154 R C 0.736 177.242 176.300 0.344 0.000 1.072 154 R CA 0.930 57.189 56.100 0.265 0.000 1.048 154 R CB 0.476 30.961 30.300 0.308 0.000 0.983 154 R HN 0.906 nan 8.270 nan 0.000 0.450 155 G N 3.102 112.071 108.800 0.281 0.000 2.143 155 G HA2 -0.328 3.632 3.960 0.000 0.000 0.249 155 G HA3 -0.328 3.632 3.960 0.000 0.000 0.249 155 G C -0.188 174.828 174.900 0.194 0.000 0.981 155 G CA 0.328 45.605 45.100 0.295 0.000 0.665 155 G HN 0.737 nan 8.290 nan 0.000 0.528 156 Y N 1.172 121.508 120.300 0.061 0.000 2.717 156 Y HA 0.367 4.917 4.550 0.000 0.000 0.330 156 Y C 0.611 176.509 175.900 -0.004 0.000 1.217 156 Y CA 0.353 58.459 58.100 0.010 0.000 1.506 156 Y CB 0.703 39.175 38.460 0.020 0.000 1.268 156 Y HN 0.897 nan 8.280 nan 0.000 0.561 157 V N 2.670 122.153 119.914 -0.717 0.000 2.932 157 V HA 0.717 4.838 4.120 0.000 0.000 0.307 157 V C -0.950 174.631 176.094 -0.855 0.000 1.147 157 V CA -0.650 61.275 62.300 -0.626 0.000 0.951 157 V CB 1.542 33.185 31.823 -0.300 0.000 1.031 157 V HN 0.772 nan 8.190 nan 0.000 0.426 158 S N 1.987 117.255 115.700 -0.720 0.000 2.619 158 S HA 0.914 5.384 4.470 0.000 0.000 0.280 158 S C -0.103 174.201 174.600 -0.492 0.000 1.150 158 S CA 0.367 58.145 58.200 -0.705 0.000 0.978 158 S CB 1.240 64.001 63.200 -0.731 0.000 1.041 158 S HN 1.906 nan 8.310 nan 0.000 0.485 159 G N 2.220 110.724 108.800 -0.494 0.000 3.042 159 G HA2 0.617 4.577 3.960 0.000 0.000 0.278 159 G HA3 0.617 4.577 3.960 0.000 0.000 0.278 159 G C -1.686 172.960 174.900 -0.423 0.000 1.371 159 G CA -0.745 44.116 45.100 -0.398 0.000 1.009 159 G HN 0.680 nan 8.290 nan 0.000 0.523 160 Q N 0.173 119.711 119.800 -0.436 0.000 2.322 160 Q HA 0.322 4.662 4.340 0.000 0.000 0.265 160 Q C 1.330 177.038 176.000 -0.487 0.000 0.985 160 Q CA -0.847 54.693 55.803 -0.439 0.000 0.849 160 Q CB 2.555 31.012 28.738 -0.468 0.000 1.274 160 Q HN 0.572 nan 8.270 nan 0.000 0.449 161 V N 0.169 119.923 119.914 -0.266 0.000 2.736 161 V HA -0.227 3.894 4.120 0.000 0.000 0.262 161 V C 1.198 177.373 176.094 0.134 0.000 1.114 161 V CA 1.800 64.072 62.300 -0.047 0.000 1.133 161 V CB -0.984 30.877 31.823 0.062 0.000 0.703 161 V HN 1.000 nan 8.190 nan 0.000 0.495 162 W N 1.503 122.871 121.300 0.113 0.000 3.177 162 W HA 0.454 5.114 4.660 0.000 0.000 0.309 162 W C 0.829 177.404 176.519 0.093 0.000 1.224 162 W CA 0.208 57.611 57.345 0.097 0.000 1.718 162 W CB -0.933 28.558 29.460 0.051 0.000 1.078 162 W HN 0.494 nan 8.180 nan 0.000 0.618 163 S N 0.259 115.565 115.700 -0.657 0.000 2.738 163 S HA 0.724 5.194 4.470 0.000 0.000 0.284 163 S C 0.953 175.479 174.600 -0.124 0.000 1.146 163 S CA 0.395 58.284 58.200 -0.517 0.000 0.997 163 S CB 1.518 64.143 63.200 -0.959 0.000 1.081 163 S HN 0.720 nan 8.310 nan 0.000 0.553 164 G N -0.187 108.571 108.800 -0.069 0.000 2.192 164 G HA2 -0.238 3.722 3.960 0.000 0.000 0.193 164 G HA3 -0.238 3.722 3.960 0.000 0.000 0.193 164 G C 0.917 175.834 174.900 0.028 0.000 0.999 164 G CA 0.348 45.459 45.100 0.020 0.000 0.659 164 G HN 0.959 nan 8.290 nan 0.000 0.503 165 S N 0.797 116.509 115.700 0.020 0.000 2.387 165 S HA -0.041 4.429 4.470 0.000 0.000 0.230 165 S C 2.662 177.249 174.600 -0.022 0.000 1.035 165 S CA 2.060 60.262 58.200 0.003 0.000 1.014 165 S CB -0.425 62.789 63.200 0.023 0.000 0.836 165 S HN 1.637 nan 8.310 nan 0.000 0.466 166 A N 1.470 124.278 122.820 -0.020 0.000 2.131 166 A HA 0.113 4.433 4.320 0.000 0.000 0.220 166 A C 2.197 179.721 177.584 -0.100 0.000 1.158 166 A CA 1.392 53.393 52.037 -0.060 0.000 0.665 166 A CB -1.166 17.807 19.000 -0.045 0.000 0.795 166 A HN 0.556 nan 8.150 nan 0.000 0.460 167 G N -0.648 108.149 108.800 -0.006 0.000 2.598 167 G HA2 0.016 3.976 3.960 0.000 0.000 0.215 167 G HA3 0.016 3.976 3.960 0.000 0.000 0.215 167 G C 1.258 176.163 174.900 0.008 0.000 1.131 167 G CA 0.775 45.937 45.100 0.104 0.000 0.785 167 G HN 0.471 nan 8.290 nan 0.000 0.539 168 L N 1.841 123.013 121.223 -0.086 0.000 2.127 168 L HA -0.141 4.199 4.340 0.000 0.000 0.211 168 L C 2.850 179.614 176.870 -0.176 0.000 1.089 168 L CA 1.842 56.601 54.840 -0.135 0.000 0.757 168 L CB -0.857 41.123 42.059 -0.133 0.000 0.899 168 L HN 0.438 nan 8.230 nan 0.000 0.434 169 c N -2.397 116.045 118.600 -0.263 0.000 2.422 169 c HA -0.055 4.516 4.570 0.000 0.000 0.286 169 c C 2.377 176.282 174.090 -0.308 0.000 1.412 169 c CA -0.187 55.955 56.329 -0.312 0.000 1.786 169 c CB -2.120 40.159 42.510 -0.386 0.000 1.835 169 c HN 0.466 nan 8.230 nan 0.000 0.533 170 F N 1.137 121.026 119.950 -0.102 0.000 2.416 170 F HA 0.277 4.804 4.527 0.000 0.000 0.296 170 F C 2.334 178.046 175.800 -0.148 0.000 1.099 170 F CA 0.668 58.605 58.000 -0.104 0.000 1.427 170 F CB -0.461 38.491 39.000 -0.080 0.000 1.079 170 F HN 0.163 nan 8.300 nan 0.000 0.536 171 I N 0.176 120.733 120.570 -0.021 0.000 2.584 171 I HA -0.181 3.989 4.170 0.000 0.000 0.255 171 I C 1.223 177.224 176.117 -0.194 0.000 1.145 171 I CA 1.256 62.456 61.300 -0.166 0.000 1.462 171 I CB -0.304 37.507 38.000 -0.315 0.000 1.102 171 I HN 0.233 nan 8.210 nan 0.000 0.433 172 N N -0.334 118.267 118.700 -0.165 0.000 2.234 172 N HA 0.131 4.871 4.740 0.000 0.000 0.227 172 N C 0.806 176.245 175.510 -0.118 0.000 1.151 172 N CA 0.702 53.660 53.050 -0.152 0.000 0.865 172 N CB -0.007 38.391 38.487 -0.148 0.000 1.066 172 N HN 0.256 nan 8.380 nan 0.000 0.515 173 N N 0.337 118.976 118.700 -0.102 0.000 2.809 173 N HA -0.296 4.444 4.740 0.000 0.000 0.244 173 N C 0.556 176.016 175.510 -0.083 0.000 1.018 173 N CA 1.435 54.439 53.050 -0.078 0.000 0.917 173 N CB -2.445 36.003 38.487 -0.065 0.000 1.130 173 N HN 0.771 nan 8.380 nan 0.000 0.591 174 S N -1.437 114.202 115.700 -0.101 0.000 2.576 174 S HA 0.536 5.006 4.470 0.000 0.000 0.272 174 S C 0.864 175.398 174.600 -0.110 0.000 1.352 174 S CA 0.587 58.730 58.200 -0.096 0.000 1.021 174 S CB 0.806 63.947 63.200 -0.099 0.000 0.887 174 S HN 1.857 nan 8.310 nan 0.000 0.542 175 R N 0.076 120.521 120.500 -0.091 0.000 2.484 175 R HA 0.325 4.665 4.340 0.000 0.000 0.293 175 R C 0.264 176.485 176.300 -0.131 0.000 1.023 175 R CA -0.157 55.887 56.100 -0.094 0.000 1.037 175 R CB -1.612 28.648 30.300 -0.066 0.000 0.951 175 R HN 0.826 nan 8.270 nan 0.000 0.418 176 c N 2.523 121.022 118.600 -0.168 0.000 2.593 176 c HA 0.613 5.183 4.570 0.000 0.000 0.409 176 c C 2.142 176.145 174.090 -0.145 0.000 1.304 176 c CA 0.377 56.569 56.329 -0.228 0.000 2.007 176 c CB 0.586 42.883 42.510 -0.354 0.000 2.614 176 c HN 1.091 nan 8.230 nan 0.000 0.585 177 S N 1.705 117.325 115.700 -0.133 0.000 2.349 177 S HA 0.188 4.658 4.470 0.000 0.000 0.167 177 S C 0.278 174.836 174.600 -0.070 0.000 1.027 177 S CA 0.730 58.880 58.200 -0.084 0.000 1.284 177 S CB -0.227 62.931 63.200 -0.069 0.000 0.774 177 S HN 0.823 nan 8.310 nan 0.000 0.448 178 D N 0.743 121.107 120.400 -0.060 0.000 2.381 178 D HA 0.453 5.093 4.640 0.000 0.000 0.235 178 D C 0.341 176.616 176.300 -0.042 0.000 1.068 178 D CA -0.046 53.932 54.000 -0.036 0.000 0.832 178 D CB 1.282 42.070 40.800 -0.020 0.000 1.101 178 D HN 0.248 nan 8.370 nan 0.000 0.515 179 T N -0.261 114.279 114.554 -0.022 0.000 3.186 179 T HA 0.055 4.405 4.350 0.000 0.000 0.257 179 T C 1.465 176.204 174.700 0.065 0.000 1.029 179 T CA 0.131 62.239 62.100 0.013 0.000 0.916 179 T CB -0.272 68.630 68.868 0.057 0.000 1.041 179 T HN 0.242 nan 8.240 nan 0.000 0.562 180 S N 1.455 117.175 115.700 0.032 0.000 2.507 180 S HA -0.105 4.365 4.470 0.000 0.000 0.235 180 S C 1.825 176.432 174.600 0.011 0.000 0.988 180 S CA 0.930 59.146 58.200 0.026 0.000 0.944 180 S CB -1.013 62.196 63.200 0.014 0.000 0.762 180 S HN 0.707 nan 8.310 nan 0.000 0.526 181 T N -1.395 113.164 114.554 0.009 0.000 3.054 181 T HA 0.615 4.965 4.350 0.000 0.000 0.255 181 T C 0.501 175.199 174.700 -0.003 0.000 1.035 181 T CA 0.078 62.170 62.100 -0.012 0.000 0.941 181 T CB 0.063 68.923 68.868 -0.014 0.000 1.026 181 T HN 0.497 nan 8.240 nan 0.000 0.533 182 A N 1.679 124.530 122.820 0.051 0.000 2.366 182 A HA 0.641 4.961 4.320 0.000 0.000 0.272 182 A C 0.187 177.812 177.584 0.068 0.000 1.135 182 A CA -0.669 51.431 52.037 0.106 0.000 0.804 182 A CB -0.240 18.923 19.000 0.272 0.000 1.064 182 A HN 0.590 nan 8.150 nan 0.000 0.499 183 I N 2.972 123.575 120.570 0.054 0.000 2.243 183 I HA 0.198 4.368 4.170 0.000 0.000 0.297 183 I C 0.601 176.733 176.117 0.025 0.000 1.161 183 I CA 0.460 61.753 61.300 -0.011 0.000 1.298 183 I CB 0.029 38.006 38.000 -0.040 0.000 1.475 183 I HN 0.510 nan 8.210 nan 0.000 0.561 184 S N 3.757 119.450 115.700 -0.012 0.000 2.546 184 S HA 0.709 5.179 4.470 0.000 0.000 0.274 184 S C -0.665 173.895 174.600 -0.067 0.000 1.121 184 S CA -0.382 57.786 58.200 -0.053 0.000 0.887 184 S CB 2.102 65.200 63.200 -0.171 0.000 1.094 184 S HN 0.476 nan 8.310 nan 0.000 0.474 185 T N 1.502 116.045 114.554 -0.019 0.000 2.883 185 T HA 0.777 5.127 4.350 0.000 0.000 0.301 185 T C -1.108 173.689 174.700 0.161 0.000 1.158 185 T CA -0.268 61.872 62.100 0.067 0.000 1.007 185 T CB 1.572 70.498 68.868 0.096 0.000 1.186 185 T HN 0.919 nan 8.240 nan 0.000 0.499 186 T N 1.267 115.922 114.554 0.169 0.000 2.916 186 T HA 0.727 5.077 4.350 0.000 0.000 0.292 186 T C -0.896 173.751 174.700 -0.088 0.000 1.055 186 T CA -0.883 61.258 62.100 0.069 0.000 1.009 186 T CB 1.480 70.318 68.868 -0.049 0.000 1.118 186 T HN 0.538 nan 8.240 nan 0.000 0.497 187 L N 2.498 123.563 121.223 -0.264 0.000 2.305 187 L HA 0.409 4.749 4.340 0.000 0.000 0.281 187 L C -0.207 176.502 176.870 -0.269 0.000 1.085 187 L CA -0.301 54.212 54.840 -0.545 0.000 0.813 187 L CB 0.620 42.386 42.059 -0.489 0.000 1.157 187 L HN 0.792 nan 8.230 nan 0.000 0.436 188 D N 4.371 124.641 120.400 -0.217 0.000 2.671 188 D HA -0.028 4.612 4.640 0.000 0.000 0.228 188 D C 1.501 177.766 176.300 -0.057 0.000 1.102 188 D CA 0.163 54.102 54.000 -0.102 0.000 1.044 188 D CB -0.221 40.526 40.800 -0.088 0.000 1.113 188 D HN 0.415 nan 8.370 nan 0.000 0.480 189 V N 0.300 120.189 119.914 -0.042 0.000 2.428 189 V HA -0.367 3.753 4.120 0.000 0.000 0.255 189 V C 2.019 178.122 176.094 0.015 0.000 1.080 189 V CA 2.229 64.540 62.300 0.017 0.000 1.083 189 V CB -1.415 30.433 31.823 0.040 0.000 0.665 189 V HN 0.458 nan 8.190 nan 0.000 0.461 190 S N 0.125 115.817 115.700 -0.013 0.000 2.461 190 S HA -0.015 4.455 4.470 0.000 0.000 0.228 190 S C 1.561 176.144 174.600 -0.028 0.000 1.005 190 S CA 0.874 59.061 58.200 -0.020 0.000 0.942 190 S CB -0.350 62.835 63.200 -0.025 0.000 0.776 190 S HN 0.748 nan 8.310 nan 0.000 0.514 191 E N 0.740 120.912 120.200 -0.047 0.000 2.474 191 E HA 0.304 4.654 4.350 0.000 0.000 0.195 191 E C -0.179 176.382 176.600 -0.066 0.000 1.039 191 E CA -0.257 56.094 56.400 -0.082 0.000 0.881 191 E CB -0.149 29.460 29.700 -0.152 0.000 0.970 191 E HN 0.360 nan 8.360 nan 0.000 0.486 192 L N 0.562 121.792 121.223 0.013 0.000 2.476 192 L HA 0.124 4.464 4.340 0.000 0.000 0.264 192 L C 1.780 178.710 176.870 0.100 0.000 1.224 192 L CA 0.744 55.651 54.840 0.111 0.000 0.821 192 L CB 0.305 42.482 42.059 0.196 0.000 1.101 192 L HN 0.079 nan 8.230 nan 0.000 0.488 193 G N 0.653 109.552 108.800 0.164 0.000 3.088 193 G HA2 0.099 4.059 3.960 0.000 0.000 0.212 193 G HA3 0.099 4.059 3.960 0.000 0.000 0.212 193 G C 0.418 175.340 174.900 0.037 0.000 1.173 193 G CA 0.235 45.394 45.100 0.098 0.000 0.779 193 G HN 0.544 nan 8.290 nan 0.000 0.540 194 K N -0.946 119.464 120.400 0.017 0.000 2.660 194 K HA 0.235 4.556 4.320 0.000 0.000 0.285 194 K C 0.289 176.798 176.600 -0.151 0.000 0.997 194 K CA -0.537 55.658 56.287 -0.153 0.000 0.861 194 K CB 0.803 33.061 32.500 -0.403 0.000 1.469 194 K HN -0.025 nan 8.250 nan 0.000 0.395 195 K N 0.022 120.284 120.400 -0.230 0.000 2.287 195 K HA 0.183 4.503 4.320 0.000 0.000 0.199 195 K C -0.550 175.760 176.600 -0.483 0.000 1.061 195 K CA 0.169 56.253 56.287 -0.338 0.000 0.976 195 K CB 0.203 32.426 32.500 -0.460 0.000 0.898 195 K HN 0.383 nan 8.250 nan 0.000 0.492 196 W N 1.440 122.594 121.300 -0.242 0.000 2.291 196 W HA 0.395 5.055 4.660 0.000 0.000 0.312 196 W C -0.936 175.302 176.519 -0.469 0.000 1.061 196 W CA -0.896 56.279 57.345 -0.282 0.000 1.296 196 W CB 0.551 29.902 29.460 -0.182 0.000 1.223 196 W HN -0.119 nan 8.180 nan 0.000 0.421 197 Y N 4.205 124.303 120.300 -0.336 0.000 2.496 197 Y HA 0.473 5.023 4.550 0.000 0.000 0.331 197 Y C -1.703 174.024 175.900 -0.287 0.000 1.140 197 Y CA -2.674 55.201 58.100 -0.375 0.000 1.166 197 Y CB 1.310 39.401 38.460 -0.615 0.000 1.249 197 Y HN 0.112 nan 8.280 nan 0.000 0.479 198 P HA 0.064 nan 4.420 nan 0.000 0.288 198 P C -1.385 176.169 177.300 0.423 0.000 1.267 198 P CA -0.363 62.876 63.100 0.231 0.000 0.815 198 P CB 0.985 32.790 31.700 0.175 0.000 0.989 199 Y N 3.881 124.384 120.300 0.339 0.000 2.465 199 Y HA 0.156 4.706 4.550 0.000 0.000 0.331 199 Y C 0.024 176.039 175.900 0.192 0.000 1.102 199 Y CA 0.689 58.966 58.100 0.296 0.000 1.358 199 Y CB 0.379 38.963 38.460 0.207 0.000 1.213 199 Y HN 0.145 nan 8.280 nan 0.000 0.525 200 K N 4.187 124.484 120.400 -0.172 0.000 2.318 200 K HA 0.329 4.649 4.320 0.000 0.000 0.249 200 K C -0.511 175.866 176.600 -0.372 0.000 0.942 200 K CA -0.733 55.491 56.287 -0.104 0.000 0.808 200 K CB 1.600 34.107 32.500 0.011 0.000 1.189 200 K HN 0.750 nan 8.250 nan 0.000 0.428 201 T N -2.275 112.113 114.554 -0.275 0.000 2.909 201 T HA 0.133 4.483 4.350 0.000 0.000 0.286 201 T C 1.369 175.664 174.700 -0.675 0.000 1.002 201 T CA -0.345 61.344 62.100 -0.686 0.000 1.074 201 T CB 1.049 69.752 68.868 -0.275 0.000 0.984 201 T HN 0.480 nan 8.240 nan 0.000 0.495 202 S N 2.003 117.060 115.700 -1.072 0.000 2.399 202 S HA -0.116 4.354 4.470 0.000 0.000 0.231 202 S C 2.352 176.870 174.600 -0.136 0.000 1.022 202 S CA 0.649 58.603 58.200 -0.410 0.000 0.983 202 S CB -1.102 61.946 63.200 -0.253 0.000 0.803 202 S HN 1.033 nan 8.310 nan 0.000 0.480 203 A N 2.288 125.009 122.820 -0.165 0.000 1.865 203 A HA -0.176 4.144 4.320 0.000 0.000 0.217 203 A C 2.011 179.587 177.584 -0.013 0.000 1.191 203 A CA 1.993 54.002 52.037 -0.046 0.000 0.623 203 A CB -1.388 17.593 19.000 -0.032 0.000 0.826 203 A HN 0.569 nan 8.150 nan 0.000 0.444 204 D N -2.327 118.059 120.400 -0.024 0.000 2.144 204 D HA -0.192 4.448 4.640 0.000 0.000 0.199 204 D C 1.729 178.046 176.300 0.027 0.000 0.984 204 D CA 1.502 55.504 54.000 0.004 0.000 0.834 204 D CB -0.246 40.561 40.800 0.012 0.000 0.955 204 D HN 0.541 nan 8.370 nan 0.000 0.465 205 Y N 0.819 121.069 120.300 -0.084 0.000 2.097 205 Y HA -0.232 4.318 4.550 0.000 0.000 0.282 205 Y C 2.160 178.037 175.900 -0.038 0.000 1.152 205 Y CA 2.136 60.202 58.100 -0.057 0.000 1.136 205 Y CB -0.691 37.720 38.460 -0.081 0.000 0.975 205 Y HN 0.021 nan 8.280 nan 0.000 0.498 206 A N -0.369 122.510 122.820 0.099 0.000 1.892 206 A HA -0.265 4.055 4.320 0.000 0.000 0.218 206 A C 2.231 179.770 177.584 -0.076 0.000 1.188 206 A CA 2.639 54.687 52.037 0.019 0.000 0.631 206 A CB -1.497 17.541 19.000 0.064 0.000 0.822 206 A HN 0.562 nan 8.150 nan 0.000 0.447 207 T N 0.229 114.750 114.554 -0.055 0.000 2.652 207 T HA -0.049 4.301 4.350 0.000 0.000 0.267 207 T C 2.256 176.900 174.700 -0.093 0.000 1.039 207 T CA 1.869 63.935 62.100 -0.055 0.000 1.153 207 T CB -0.599 68.249 68.868 -0.032 0.000 0.863 207 T HN 0.654 nan 8.240 nan 0.000 0.428 208 A N 0.984 123.726 122.820 -0.131 0.000 1.865 208 A HA -0.099 4.221 4.320 0.000 0.000 0.217 208 A C 2.582 180.048 177.584 -0.196 0.000 1.191 208 A CA 1.653 53.599 52.037 -0.152 0.000 0.623 208 A CB -1.218 17.675 19.000 -0.177 0.000 0.826 208 A HN 0.341 nan 8.150 nan 0.000 0.444 209 V N -0.025 119.690 119.914 -0.331 0.000 2.568 209 V HA -0.185 3.935 4.120 0.000 0.000 0.253 209 V C 2.646 178.652 176.094 -0.147 0.000 1.072 209 V CA 1.825 63.944 62.300 -0.301 0.000 1.084 209 V CB -1.128 30.409 31.823 -0.477 0.000 0.676 209 V HN 0.671 nan 8.190 nan 0.000 0.469 210 G N -0.565 108.167 108.800 -0.114 0.000 2.422 210 G HA2 -0.158 3.802 3.960 0.000 0.000 0.218 210 G HA3 -0.158 3.802 3.960 0.000 0.000 0.218 210 G C 1.591 176.460 174.900 -0.052 0.000 1.140 210 G CA 1.131 46.193 45.100 -0.063 0.000 0.775 210 G HN 0.419 nan 8.290 nan 0.000 0.545 211 V N 0.171 120.050 119.914 -0.059 0.000 2.323 211 V HA 0.086 4.206 4.120 0.000 0.000 0.244 211 V C 0.664 176.734 176.094 -0.040 0.000 1.041 211 V CA 1.811 64.085 62.300 -0.043 0.000 1.025 211 V CB -0.279 31.520 31.823 -0.042 0.000 0.656 211 V HN 0.445 nan 8.190 nan 0.000 0.451 212 D N -2.438 117.930 120.400 -0.054 0.000 2.795 212 D HA 0.240 4.880 4.640 0.000 0.000 0.206 212 D C 0.521 176.785 176.300 -0.059 0.000 1.278 212 D CA 0.143 54.118 54.000 -0.043 0.000 0.839 212 D CB 1.723 42.506 40.800 -0.028 0.000 1.700 212 D HN -0.055 nan 8.370 nan 0.000 0.549 213 V N 1.847 121.731 119.914 -0.050 0.000 2.546 213 V HA -0.187 3.933 4.120 0.000 0.000 0.254 213 V C 1.735 177.812 176.094 -0.030 0.000 1.076 213 V CA 1.356 63.624 62.300 -0.053 0.000 1.087 213 V CB -0.624 31.191 31.823 -0.013 0.000 0.674 213 V HN 0.624 nan 8.190 nan 0.000 0.470 214 N N 0.673 119.366 118.700 -0.012 0.000 2.443 214 N HA -0.012 4.728 4.740 0.000 0.000 0.184 214 N C 1.632 177.146 175.510 0.007 0.000 1.037 214 N CA 1.671 54.726 53.050 0.009 0.000 0.896 214 N CB -0.272 38.222 38.487 0.012 0.000 0.959 214 N HN 0.563 nan 8.380 nan 0.000 0.442 215 I N 0.651 121.206 120.570 -0.024 0.000 2.830 215 I HA -0.139 4.031 4.170 0.000 0.000 0.263 215 I C 2.167 178.278 176.117 -0.010 0.000 1.230 215 I CA 0.211 61.497 61.300 -0.024 0.000 1.480 215 I CB -0.111 37.855 38.000 -0.056 0.000 1.095 215 I HN 0.032 nan 8.210 nan 0.000 0.455 216 A N 0.422 123.230 122.820 -0.019 0.000 1.968 216 A HA -0.147 4.173 4.320 0.000 0.000 0.217 216 A C 2.360 180.049 177.584 0.175 0.000 1.169 216 A CA 1.896 53.977 52.037 0.075 0.000 0.638 216 A CB -0.830 18.230 19.000 0.100 0.000 0.812 216 A HN 0.311 nan 8.150 nan 0.000 0.446 217 T N 0.072 114.705 114.554 0.132 0.000 2.699 217 T HA -0.146 4.204 4.350 0.000 0.000 0.268 217 T C 1.822 176.636 174.700 0.190 0.000 1.036 217 T CA 2.169 64.364 62.100 0.157 0.000 1.147 217 T CB -0.722 68.214 68.868 0.112 0.000 0.862 217 T HN 0.784 nan 8.240 nan 0.000 0.446 218 D N 0.370 120.854 120.400 0.140 0.000 2.312 218 D HA 0.094 4.734 4.640 0.000 0.000 0.211 218 D C 1.838 178.262 176.300 0.206 0.000 0.964 218 D CA 0.618 54.694 54.000 0.128 0.000 0.877 218 D CB -0.333 40.508 40.800 0.069 0.000 0.924 218 D HN 0.178 nan 8.370 nan 0.000 0.515 219 L N -0.705 120.679 121.223 0.268 0.000 2.470 219 L HA 0.376 4.716 4.340 0.000 0.000 0.219 219 L C 0.658 177.756 176.870 0.380 0.000 1.071 219 L CA 0.438 55.475 54.840 0.328 0.000 0.850 219 L CB 0.980 43.213 42.059 0.289 0.000 1.040 219 L HN 0.240 nan 8.230 nan 0.000 0.475 220 V N 1.112 121.202 119.914 0.293 0.000 2.760 220 V HA 0.397 4.517 4.120 0.000 0.000 0.309 220 V C -1.596 174.428 176.094 -0.116 0.000 1.077 220 V CA -1.261 61.058 62.300 0.031 0.000 0.910 220 V CB 2.612 34.473 31.823 0.063 0.000 1.008 220 V HN -0.046 nan 8.190 nan 0.000 0.424 221 P HA 0.167 nan 4.420 nan 0.000 0.217 221 P C 0.113 177.440 177.300 0.045 0.000 1.154 221 P CA 1.285 64.236 63.100 -0.248 0.000 0.841 221 P CB 0.723 32.229 31.700 -0.323 0.000 0.788 222 A N -1.375 121.446 122.820 0.002 0.000 2.467 222 A HA 0.680 5.000 4.320 0.000 0.000 0.301 222 A C -1.339 176.216 177.584 -0.049 0.000 1.126 222 A CA -0.754 51.243 52.037 -0.067 0.000 0.632 222 A CB 1.028 19.892 19.000 -0.227 0.000 1.331 222 A HN 0.062 nan 8.150 nan 0.000 0.482 223 R N 0.339 120.784 120.500 -0.092 0.000 2.621 223 R HA 0.622 4.962 4.340 0.000 0.000 0.284 223 R C -1.913 174.309 176.300 -0.130 0.000 0.998 223 R CA -0.618 55.433 56.100 -0.081 0.000 0.895 223 R CB 1.515 31.770 30.300 -0.075 0.000 1.195 223 R HN 0.759 nan 8.270 nan 0.000 0.450 224 L N 6.076 127.156 121.223 -0.239 0.000 2.262 224 L HA 0.424 4.764 4.340 0.000 0.000 0.288 224 L C -1.128 175.500 176.870 -0.403 0.000 1.035 224 L CA -0.617 53.905 54.840 -0.529 0.000 0.820 224 L CB 1.530 43.105 42.059 -0.806 0.000 1.204 224 L HN 0.516 nan 8.230 nan 0.000 0.424 225 V N 6.846 126.539 119.914 -0.367 0.000 2.465 225 V HA 0.418 4.538 4.120 0.000 0.000 0.279 225 V C 0.363 176.315 176.094 -0.237 0.000 1.045 225 V CA -0.318 61.842 62.300 -0.234 0.000 0.938 225 V CB 1.764 33.493 31.823 -0.156 0.000 0.986 225 V HN 0.584 nan 8.190 nan 0.000 0.467 226 I N 3.703 124.166 120.570 -0.179 0.000 2.569 226 I HA 0.833 5.003 4.170 0.000 0.000 0.296 226 I C -0.035 176.029 176.117 -0.088 0.000 1.028 226 I CA -0.655 60.557 61.300 -0.148 0.000 1.082 226 I CB 2.107 40.017 38.000 -0.150 0.000 1.264 226 I HN 0.654 nan 8.210 nan 0.000 0.429 227 A N 6.436 129.226 122.820 -0.050 0.000 2.398 227 A HA 0.886 5.206 4.320 0.000 0.000 0.301 227 A C -1.430 176.160 177.584 0.009 0.000 1.041 227 A CA -0.375 51.640 52.037 -0.037 0.000 0.711 227 A CB 1.306 20.261 19.000 -0.076 0.000 1.240 227 A HN 0.618 nan 8.150 nan 0.000 0.420 228 L N 3.051 124.270 121.223 -0.008 0.000 2.385 228 L HA 0.845 5.185 4.340 0.000 0.000 0.273 228 L C -0.288 176.588 176.870 0.009 0.000 0.990 228 L CA -0.246 54.598 54.840 0.007 0.000 0.821 228 L CB 1.791 43.841 42.059 -0.015 0.000 1.279 228 L HN 0.899 nan 8.230 nan 0.000 0.412 229 L N -1.220 120.022 121.223 0.031 0.000 2.910 229 L HA 0.666 5.006 4.340 0.000 0.000 0.271 229 L C -0.949 175.943 176.870 0.038 0.000 1.056 229 L CA -0.889 53.964 54.840 0.022 0.000 1.006 229 L CB 1.403 43.463 42.059 0.001 0.000 1.589 229 L HN 0.396 nan 8.230 nan 0.000 0.365 230 D N -0.498 119.922 120.400 0.033 0.000 3.077 230 D HA -0.130 4.510 4.640 0.000 0.000 0.217 230 D C 0.578 176.901 176.300 0.039 0.000 1.162 230 D CA 1.497 55.520 54.000 0.039 0.000 0.943 230 D CB -1.329 39.504 40.800 0.055 0.000 1.122 230 D HN 1.085 nan 8.370 nan 0.000 0.413 231 G N -0.218 108.602 108.800 0.034 0.000 2.611 231 G HA2 0.362 4.322 3.960 0.000 0.000 0.273 231 G HA3 0.362 4.322 3.960 0.000 0.000 0.273 231 G C 1.001 175.921 174.900 0.034 0.000 1.305 231 G CA 0.488 45.611 45.100 0.038 0.000 1.010 231 G HN 0.321 nan 8.290 nan 0.000 0.509 232 S N -2.460 113.261 115.700 0.035 0.000 2.603 232 S HA 0.368 4.838 4.470 0.000 0.000 0.232 232 S C 0.710 175.323 174.600 0.023 0.000 1.016 232 S CA 0.354 58.572 58.200 0.029 0.000 0.976 232 S CB 0.395 63.613 63.200 0.031 0.000 0.921 232 S HN 0.590 nan 8.310 nan 0.000 0.516 233 S N 0.239 115.953 115.700 0.023 0.000 2.536 233 S HA 0.718 5.188 4.470 0.000 0.000 0.298 233 S C 1.024 175.634 174.600 0.016 0.000 1.083 233 S CA 0.095 58.306 58.200 0.019 0.000 0.995 233 S CB 1.471 64.683 63.200 0.020 0.000 1.058 233 S HN 0.418 nan 8.310 nan 0.000 0.488 234 S N 1.953 117.661 115.700 0.013 0.000 2.481 234 S HA 0.151 4.621 4.470 0.000 0.000 0.231 234 S C 0.982 175.588 174.600 0.010 0.000 0.996 234 S CA 1.070 59.276 58.200 0.010 0.000 0.942 234 S CB -0.212 62.993 63.200 0.008 0.000 0.768 234 S HN 0.621 nan 8.310 nan 0.000 0.520 235 T N 1.532 116.093 114.554 0.012 0.000 2.824 235 T HA 0.611 4.962 4.350 0.000 0.000 0.280 235 T C 0.053 174.763 174.700 0.016 0.000 0.995 235 T CA -0.152 61.956 62.100 0.013 0.000 1.009 235 T CB 1.001 69.876 68.868 0.012 0.000 0.955 235 T HN 0.486 nan 8.240 nan 0.000 0.452 236 A N 3.718 126.548 122.820 0.016 0.000 2.565 236 A HA 0.413 4.733 4.320 0.000 0.000 0.237 236 A C -0.064 177.535 177.584 0.024 0.000 1.053 236 A CA 0.032 52.081 52.037 0.020 0.000 0.755 236 A CB -0.121 18.890 19.000 0.018 0.000 0.980 236 A HN 0.707 nan 8.150 nan 0.000 0.506 237 V N 2.341 122.274 119.914 0.032 0.000 2.540 237 V HA 0.555 4.675 4.120 0.000 0.000 0.302 237 V C 0.709 176.831 176.094 0.047 0.000 1.035 237 V CA -0.382 61.940 62.300 0.037 0.000 0.873 237 V CB 1.397 33.245 31.823 0.043 0.000 0.992 237 V HN 1.245 nan 8.190 nan 0.000 0.428 238 A N 3.411 126.257 122.820 0.044 0.000 2.515 238 A HA 0.568 4.888 4.320 0.000 0.000 0.263 238 A C 1.124 178.752 177.584 0.073 0.000 1.096 238 A CA 0.658 52.725 52.037 0.049 0.000 0.769 238 A CB 0.268 19.290 19.000 0.036 0.000 1.040 238 A HN 1.334 nan 8.150 nan 0.000 0.505 239 A N 2.869 125.749 122.820 0.100 0.000 1.938 239 A HA 0.639 4.959 4.320 0.000 0.000 0.207 239 A C 1.219 178.901 177.584 0.165 0.000 1.292 239 A CA 1.372 53.506 52.037 0.161 0.000 0.700 239 A CB -0.200 18.919 19.000 0.198 0.000 0.947 239 A HN 1.993 nan 8.150 nan 0.000 0.476 240 G N -1.406 107.471 108.800 0.128 0.000 2.435 240 G HA2 0.538 4.498 3.960 0.000 0.000 0.296 240 G HA3 0.538 4.498 3.960 0.000 0.000 0.296 240 G C -1.475 173.354 174.900 -0.119 0.000 1.240 240 G CA -0.791 44.238 45.100 -0.118 0.000 0.872 240 G HN 0.334 nan 8.290 nan 0.000 0.480 241 R N -0.988 119.330 120.500 -0.303 0.000 2.740 241 R HA 0.603 4.943 4.340 0.000 0.000 0.273 241 R C -1.039 175.133 176.300 -0.213 0.000 0.998 241 R CA -0.776 55.178 56.100 -0.244 0.000 0.900 241 R CB 2.497 32.564 30.300 -0.389 0.000 1.223 241 R HN 0.392 nan 8.270 nan 0.000 0.466 242 I N 2.830 123.312 120.570 -0.146 0.000 2.339 242 I HA 0.330 4.500 4.170 0.000 0.000 0.290 242 I C -0.909 175.141 176.117 -0.112 0.000 0.994 242 I CA -0.624 60.687 61.300 0.019 0.000 1.191 242 I CB 0.887 38.952 38.000 0.110 0.000 1.343 242 I HN 0.412 nan 8.210 nan 0.000 0.458 243 Y N 3.471 123.798 120.300 0.045 0.000 2.420 243 Y HA 0.377 4.927 4.550 0.000 0.000 0.334 243 Y C -0.135 175.754 175.900 -0.019 0.000 1.094 243 Y CA -0.738 57.364 58.100 0.003 0.000 1.126 243 Y CB 1.518 39.950 38.460 -0.046 0.000 1.217 243 Y HN 0.478 nan 8.280 nan 0.000 0.462 244 D N 0.433 120.887 120.400 0.090 0.000 2.375 244 D HA 0.475 5.115 4.640 0.000 0.000 0.247 244 D C -1.386 174.868 176.300 -0.076 0.000 1.061 244 D CA -0.374 53.557 54.000 -0.115 0.000 0.834 244 D CB 1.138 41.836 40.800 -0.169 0.000 1.247 244 D HN 0.484 nan 8.370 nan 0.000 0.489 245 T N 3.728 118.181 114.554 -0.168 0.000 2.809 245 T HA 0.458 4.808 4.350 0.000 0.000 0.296 245 T C -0.939 173.657 174.700 -0.173 0.000 1.015 245 T CA -0.590 61.371 62.100 -0.233 0.000 0.954 245 T CB 0.130 68.897 68.868 -0.168 0.000 0.950 245 T HN 0.355 nan 8.240 nan 0.000 0.450 246 Y N -0.512 119.755 120.300 -0.054 0.000 2.605 246 Y HA 0.866 5.416 4.550 0.000 0.000 0.343 246 Y C -0.451 175.516 175.900 0.112 0.000 1.036 246 Y CA -1.404 56.696 58.100 0.000 0.000 1.065 246 Y CB 1.125 39.622 38.460 0.062 0.000 1.288 246 Y HN 0.331 nan 8.280 nan 0.000 0.481 247 T N 3.697 118.474 114.554 0.372 0.000 2.841 247 T HA 0.600 4.950 4.350 0.000 0.000 0.285 247 T C -1.318 173.624 174.700 0.405 0.000 0.991 247 T CA -0.437 61.843 62.100 0.300 0.000 0.966 247 T CB 0.951 69.919 68.868 0.166 0.000 0.962 247 T HN 0.795 nan 8.240 nan 0.000 0.438 248 I N 2.233 123.017 120.570 0.356 0.000 2.828 248 I HA 0.481 4.651 4.170 0.000 0.000 0.302 248 I C -1.341 174.838 176.117 0.103 0.000 1.101 248 I CA -0.859 60.590 61.300 0.248 0.000 1.031 248 I CB 2.267 40.371 38.000 0.173 0.000 1.231 248 I HN 0.517 nan 8.210 nan 0.000 0.427 249 Q N 7.161 127.003 119.800 0.070 0.000 2.331 249 Q HA 0.569 4.909 4.340 0.000 0.000 0.267 249 Q C -1.417 174.644 176.000 0.103 0.000 1.006 249 Q CA -0.625 55.228 55.803 0.084 0.000 0.818 249 Q CB 2.541 31.373 28.738 0.157 0.000 1.276 249 Q HN 0.560 nan 8.270 nan 0.000 0.450 250 M N 4.155 123.684 119.600 -0.119 0.000 2.383 250 M HA 0.614 5.094 4.480 0.000 0.000 0.325 250 M C -0.439 175.738 176.300 -0.204 0.000 1.092 250 M CA -0.679 54.450 55.300 -0.285 0.000 0.961 250 M CB 1.594 33.589 32.600 -1.010 0.000 1.672 250 M HN 0.594 nan 8.290 nan 0.000 0.438 251 I N -1.161 119.429 120.570 0.032 0.000 3.239 251 I HA 0.529 4.699 4.170 0.000 0.000 0.314 251 I C -0.697 175.558 176.117 0.229 0.000 1.126 251 I CA -0.996 60.346 61.300 0.069 0.000 0.973 251 I CB 2.040 39.881 38.000 -0.265 0.000 1.252 251 I HN 0.893 nan 8.210 nan 0.000 0.463 252 E N -1.127 119.148 120.200 0.125 0.000 2.446 252 E HA -0.158 4.192 4.350 0.000 0.000 0.162 252 E C -2.440 174.203 176.600 0.073 0.000 1.797 252 E CA -0.338 56.100 56.400 0.064 0.000 0.619 252 E CB -1.738 27.947 29.700 -0.024 0.000 1.050 252 E HN 0.487 nan 8.360 nan 0.000 0.321 253 P HA 0.048 nan 4.420 nan 0.000 0.270 253 P C -0.120 177.057 177.300 -0.205 0.000 1.221 253 P CA 0.294 63.207 63.100 -0.313 0.000 0.788 253 P CB 0.918 32.390 31.700 -0.381 0.000 0.904 254 T N -0.529 113.866 114.554 -0.265 0.000 2.830 254 T HA 0.591 4.941 4.350 0.000 0.000 0.322 254 T C -1.558 173.016 174.700 -0.209 0.000 1.501 254 T CA -0.599 61.396 62.100 -0.175 0.000 1.036 254 T CB 0.456 69.259 68.868 -0.109 0.000 1.379 254 T HN 0.334 nan 8.240 nan 0.000 0.493 255 A N 1.838 124.567 122.820 -0.151 0.000 2.440 255 A HA 0.499 4.819 4.320 0.000 0.000 0.251 255 A C 1.652 179.155 177.584 -0.135 0.000 1.089 255 A CA 0.482 52.433 52.037 -0.144 0.000 0.779 255 A CB 0.067 19.007 19.000 -0.100 0.000 1.022 255 A HN 1.391 nan 8.150 nan 0.000 0.492 256 S N 2.544 118.155 115.700 -0.148 0.000 2.399 256 S HA -0.108 4.362 4.470 0.000 0.000 0.231 256 S C 1.863 176.422 174.600 -0.068 0.000 1.022 256 S CA 1.259 59.380 58.200 -0.133 0.000 0.983 256 S CB -0.615 62.501 63.200 -0.140 0.000 0.803 256 S HN 1.409 nan 8.310 nan 0.000 0.480 257 A N 1.743 124.532 122.820 -0.053 0.000 2.076 257 A HA 0.124 4.445 4.320 0.000 0.000 0.220 257 A C 2.175 179.755 177.584 -0.008 0.000 1.160 257 A CA 1.347 53.371 52.037 -0.022 0.000 0.653 257 A CB -0.731 18.254 19.000 -0.024 0.000 0.801 257 A HN 0.620 nan 8.150 nan 0.000 0.455 258 L N -0.885 120.326 121.223 -0.020 0.000 2.529 258 L HA 0.080 4.420 4.340 0.000 0.000 0.223 258 L C 0.611 177.491 176.870 0.017 0.000 1.113 258 L CA -0.231 54.606 54.840 -0.005 0.000 0.861 258 L CB -0.414 41.634 42.059 -0.019 0.000 1.012 258 L HN 0.232 nan 8.230 nan 0.000 0.461 259 N N 1.545 120.255 118.700 0.016 0.000 2.405 259 N HA 0.350 5.090 4.740 0.000 0.000 0.260 259 N C -0.763 174.835 175.510 0.146 0.000 1.152 259 N CA 0.293 53.383 53.050 0.065 0.000 0.948 259 N CB 0.514 38.992 38.487 -0.016 0.000 1.111 259 N HN 0.060 nan 8.380 nan 0.000 0.485 260 L N 0.000 121.313 121.223 0.150 0.000 2.949 260 L HA 0.000 4.340 4.340 0.000 0.000 0.249 260 L CA 0.000 54.920 54.840 0.133 0.000 0.813 260 L CB 0.000 42.104 42.059 0.075 0.000 0.961 260 L HN 0.000 nan 8.230 nan 0.000 0.502