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 1yi9_1_A DATA FIRST_RESID 47 DATA SEQUENCE cLGTIGPVTP LDASDFALDI RMPGVTPKES DTYFcMSMRL PVDEEAFVID DATA SEQUENCE FKPRASMDTV HHMLLFGcNM PSSTGSYWFc DEGTcTDKAN ILYAWARNAP DATA SEQUENCE PTRLPKGVGF RVGGETGSKY FVLQVHYGDI SAFRDNHKDc SGVSVHLTRV DATA SEQUENCE PQPLIAGMYL MMSVDTVIPP GEKVVNADIS cQYKMYPMHV FAYRVHTHHL DATA SEQUENCE GKVVSGYRVR NGQWTLIGRQ NPQLPQAFYP VEHPVDVTFG DILAARcVFT DATA SEQUENCE GEXXXXXXXX XXXXXXEIcN LYIMYYMEAK YALSFMTcTK NVAPDMFRTI DATA SEQUENCE PAEANIPIP 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 47 c HA 0.000 nan 4.570 nan 0.000 0.325 47 c C 0.000 174.048 174.090 -0.070 0.000 1.270 47 c CA 0.000 56.277 56.329 -0.086 0.000 1.963 47 c CB 0.000 42.454 42.510 -0.093 0.000 2.134 48 L N 4.351 125.536 121.223 -0.062 0.000 1.963 48 L HA 0.268 4.607 4.340 -0.001 0.000 0.220 48 L C 1.674 178.520 176.870 -0.039 0.000 1.076 48 L CA 3.015 57.828 54.840 -0.046 0.000 0.772 48 L CB -1.591 40.448 42.059 -0.034 0.000 0.892 48 L HN 1.085 nan 8.230 nan 0.000 0.435 49 G N 0.538 109.315 108.800 -0.038 0.000 2.889 49 G HA2 -0.060 3.900 3.960 -0.001 0.000 0.299 49 G HA3 -0.060 3.900 3.960 -0.001 0.000 0.299 49 G C 0.193 175.074 174.900 -0.032 0.000 0.318 49 G CA 0.912 45.992 45.100 -0.033 0.000 1.186 49 G HN 0.759 nan 8.290 nan 0.000 0.189 50 T N 2.317 116.856 114.554 -0.025 0.000 2.918 50 T HA 0.691 5.040 4.350 -0.001 0.000 0.286 50 T C -0.070 174.617 174.700 -0.021 0.000 1.026 50 T CA -0.928 61.159 62.100 -0.023 0.000 1.031 50 T CB 1.148 70.007 68.868 -0.016 0.000 1.046 50 T HN 1.171 nan 8.240 nan 0.000 0.479 51 I N 0.755 121.312 120.570 -0.022 0.000 2.656 51 I HA 0.689 4.859 4.170 -0.001 0.000 0.292 51 I C 0.373 176.481 176.117 -0.014 0.000 1.144 51 I CA -1.107 60.181 61.300 -0.019 0.000 1.038 51 I CB 0.824 38.809 38.000 -0.025 0.000 1.244 51 I HN 0.887 nan 8.210 nan 0.000 0.420 52 G N 5.033 113.828 108.800 -0.009 0.000 2.720 52 G HA2 0.327 4.286 3.960 -0.001 0.000 0.237 52 G HA3 0.327 4.286 3.960 -0.001 0.000 0.237 52 G C -1.725 173.177 174.900 0.003 0.000 1.239 52 G CA -0.531 44.567 45.100 -0.003 0.000 0.847 52 G HN 0.631 nan 8.290 nan 0.000 0.593 53 P HA -0.027 nan 4.420 nan 0.000 0.218 53 P C 0.548 177.872 177.300 0.039 0.000 1.149 53 P CA 0.564 63.678 63.100 0.024 0.000 0.817 53 P CB 0.212 31.932 31.700 0.033 0.000 0.785 54 V N -1.011 118.920 119.914 0.028 0.000 2.604 54 V HA 0.473 4.592 4.120 -0.001 0.000 0.305 54 V C -1.011 175.107 176.094 0.040 0.000 1.043 54 V CA -0.347 61.982 62.300 0.050 0.000 0.888 54 V CB 2.102 33.909 31.823 -0.027 0.000 0.995 54 V HN -0.162 nan 8.190 nan 0.000 0.429 55 T N 8.505 123.107 114.554 0.080 0.000 2.963 55 T HA 0.427 4.777 4.350 -0.001 0.000 0.328 55 T C -2.832 171.921 174.700 0.088 0.000 1.048 55 T CA -0.883 61.245 62.100 0.048 0.000 1.033 55 T CB 1.520 70.397 68.868 0.015 0.000 1.010 55 T HN 0.540 nan 8.240 nan 0.000 0.469 56 P HA 0.188 nan 4.420 nan 0.000 0.265 56 P C 0.265 177.600 177.300 0.059 0.000 1.193 56 P CA 0.004 63.163 63.100 0.099 0.000 0.765 56 P CB 0.766 32.496 31.700 0.051 0.000 0.823 57 L N 1.406 122.667 121.223 0.064 0.000 2.433 57 L HA 0.197 4.537 4.340 -0.001 0.000 0.200 57 L C 0.858 177.738 176.870 0.016 0.000 1.059 57 L CA 0.713 55.555 54.840 0.003 0.000 0.835 57 L CB -0.098 41.926 42.059 -0.059 0.000 1.076 57 L HN 0.457 nan 8.230 nan 0.000 0.481 58 D N -2.335 118.093 120.400 0.046 0.000 3.236 58 D HA 0.210 4.849 4.640 -0.001 0.000 0.325 58 D C 0.669 177.004 176.300 0.058 0.000 1.352 58 D CA 0.083 54.107 54.000 0.040 0.000 0.979 58 D CB 0.633 41.452 40.800 0.032 0.000 1.410 58 D HN -0.135 nan 8.370 nan 0.000 0.588 59 A N -0.581 122.267 122.820 0.047 0.000 2.070 59 A HA 0.056 4.376 4.320 -0.001 0.000 0.220 59 A C 1.567 179.196 177.584 0.074 0.000 1.159 59 A CA 2.432 54.499 52.037 0.050 0.000 0.656 59 A CB -0.744 18.276 19.000 0.034 0.000 0.800 59 A HN 0.793 nan 8.150 nan 0.000 0.453 60 S N -1.872 113.879 115.700 0.086 0.000 2.900 60 S HA 0.335 4.804 4.470 -0.001 0.000 0.253 60 S C -0.798 173.892 174.600 0.150 0.000 1.029 60 S CA -0.426 57.842 58.200 0.114 0.000 1.096 60 S CB 0.133 63.381 63.200 0.080 0.000 1.067 60 S HN 0.222 nan 8.310 nan 0.000 0.610 61 D N 1.322 121.817 120.400 0.158 0.000 2.575 61 D HA 0.739 5.378 4.640 -0.001 0.000 0.236 61 D C -0.837 175.582 176.300 0.199 0.000 1.075 61 D CA -0.361 53.717 54.000 0.131 0.000 0.860 61 D CB 1.750 42.654 40.800 0.173 0.000 1.475 61 D HN 0.373 nan 8.370 nan 0.000 0.474 62 F N -0.766 119.237 119.950 0.090 0.000 2.631 62 F HA 0.843 5.370 4.527 -0.000 0.000 0.308 62 F C -1.180 174.631 175.800 0.017 0.000 1.097 62 F CA -1.498 56.519 58.000 0.028 0.000 0.952 62 F CB 0.977 39.992 39.000 0.026 0.000 1.307 62 F HN 0.319 nan 8.300 nan 0.000 0.450 63 A N 2.431 125.293 122.820 0.070 0.000 2.306 63 A HA 0.780 5.100 4.320 -0.001 0.000 0.314 63 A C -1.646 176.008 177.584 0.117 0.000 1.164 63 A CA -0.674 51.352 52.037 -0.017 0.000 0.822 63 A CB 1.268 20.216 19.000 -0.086 0.000 1.130 63 A HN 0.807 nan 8.150 nan 0.000 0.496 64 L N 1.804 123.053 121.223 0.044 0.000 2.319 64 L HA 0.412 4.752 4.340 -0.001 0.000 0.281 64 L C -0.784 176.063 176.870 -0.038 0.000 1.005 64 L CA -0.171 54.706 54.840 0.063 0.000 0.828 64 L CB 1.575 43.695 42.059 0.102 0.000 1.227 64 L HN 0.752 nan 8.230 nan 0.000 0.415 65 D N 4.717 125.106 120.400 -0.019 0.000 2.347 65 D HA 0.328 4.968 4.640 -0.001 0.000 0.235 65 D C -0.557 175.716 176.300 -0.045 0.000 1.149 65 D CA 0.075 54.045 54.000 -0.050 0.000 0.850 65 D CB 0.463 41.240 40.800 -0.039 0.000 1.061 65 D HN 0.354 nan 8.370 nan 0.000 0.487 66 I N 4.945 125.468 120.570 -0.078 0.000 2.337 66 I HA 0.393 4.563 4.170 -0.001 0.000 0.285 66 I C 0.267 176.345 176.117 -0.065 0.000 1.041 66 I CA -0.540 60.727 61.300 -0.056 0.000 1.199 66 I CB 0.581 38.529 38.000 -0.085 0.000 1.370 66 I HN 0.146 nan 8.210 nan 0.000 0.470 67 R N 5.277 125.750 120.500 -0.044 0.000 2.698 67 R HA 0.555 4.895 4.340 -0.001 0.000 0.275 67 R C -0.754 175.513 176.300 -0.055 0.000 1.001 67 R CA -1.151 54.910 56.100 -0.065 0.000 0.896 67 R CB 2.437 32.695 30.300 -0.070 0.000 1.218 67 R HN 0.367 nan 8.270 nan 0.000 0.462 68 M N 3.706 123.256 119.600 -0.083 0.000 2.251 68 M HA 0.072 4.551 4.480 -0.001 0.000 0.343 68 M C -1.773 174.458 176.300 -0.115 0.000 1.245 68 M CA -1.744 53.486 55.300 -0.117 0.000 1.061 68 M CB 0.091 32.591 32.600 -0.167 0.000 1.723 68 M HN 0.289 nan 8.290 nan 0.000 0.449 69 P HA 0.151 nan 4.420 nan 0.000 0.220 69 P C 0.282 177.522 177.300 -0.100 0.000 1.806 69 P CA 0.094 63.168 63.100 -0.043 0.000 0.976 69 P CB -0.564 31.177 31.700 0.070 0.000 1.952 70 G N 0.788 109.502 108.800 -0.143 0.000 2.363 70 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.286 70 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.286 70 G C -0.117 174.622 174.900 -0.269 0.000 0.975 70 G CA -0.397 44.607 45.100 -0.160 0.000 1.309 70 G HN 0.371 nan 8.290 nan 0.000 0.491 71 V N 0.925 120.566 119.914 -0.456 0.000 2.716 71 V HA 0.781 4.900 4.120 -0.001 0.000 0.304 71 V C 0.716 176.434 176.094 -0.625 0.000 1.053 71 V CA -0.108 61.723 62.300 -0.781 0.000 0.984 71 V CB 2.176 33.206 31.823 -1.321 0.000 1.021 71 V HN 0.532 nan 8.190 nan 0.000 0.467 72 T N 4.528 118.739 114.554 -0.572 0.000 3.064 72 T HA 0.368 4.717 4.350 -0.001 0.000 0.367 72 T C -2.664 171.899 174.700 -0.228 0.000 1.202 72 T CA -0.961 60.938 62.100 -0.335 0.000 1.133 72 T CB 1.188 69.971 68.868 -0.141 0.000 1.074 72 T HN 0.428 nan 8.240 nan 0.000 0.519 73 P HA 0.235 nan 4.420 nan 0.000 0.269 73 P C 0.514 177.864 177.300 0.084 0.000 1.209 73 P CA -0.266 62.866 63.100 0.053 0.000 0.776 73 P CB 1.030 32.649 31.700 -0.135 0.000 0.876 74 K N 0.626 121.128 120.400 0.170 0.000 2.504 74 K HA 0.149 4.469 4.320 -0.001 0.000 0.203 74 K C 0.061 176.716 176.600 0.092 0.000 1.350 74 K CA 0.230 56.585 56.287 0.113 0.000 0.953 74 K CB 0.642 33.222 32.500 0.133 0.000 1.243 74 K HN 0.471 nan 8.250 nan 0.000 0.534 75 E N 1.427 121.700 120.200 0.123 0.000 2.207 75 E HA 0.285 4.634 4.350 -0.001 0.000 0.270 75 E C -0.914 175.761 176.600 0.126 0.000 0.927 75 E CA -0.489 55.968 56.400 0.095 0.000 0.799 75 E CB 1.986 31.737 29.700 0.084 0.000 1.172 75 E HN -0.081 nan 8.360 nan 0.000 0.404 76 S N 1.574 117.336 115.700 0.103 0.000 2.560 76 S HA -0.048 4.422 4.470 -0.001 0.000 0.276 76 S C 0.297 175.005 174.600 0.180 0.000 1.350 76 S CA 0.524 58.802 58.200 0.130 0.000 1.024 76 S CB 0.054 63.306 63.200 0.087 0.000 0.864 76 S HN 0.879 nan 8.310 nan 0.000 0.536 77 D N -0.283 120.263 120.400 0.243 0.000 2.947 77 D HA -0.145 4.495 4.640 -0.001 0.000 0.224 77 D C -0.551 176.017 176.300 0.447 0.000 1.132 77 D CA 0.963 55.183 54.000 0.366 0.000 0.801 77 D CB -1.611 39.344 40.800 0.259 0.000 1.097 77 D HN 0.469 nan 8.370 nan 0.000 0.431 78 T N 1.052 115.869 114.554 0.438 0.000 2.837 78 T HA 0.462 4.812 4.350 -0.001 0.000 0.285 78 T C -0.340 174.628 174.700 0.447 0.000 0.984 78 T CA -0.265 62.055 62.100 0.367 0.000 1.049 78 T CB 0.663 69.659 68.868 0.212 0.000 0.947 78 T HN 0.009 nan 8.240 nan 0.000 0.472 79 Y N 2.267 122.578 120.300 0.020 0.000 2.342 79 Y HA 0.533 5.083 4.550 -0.001 0.000 0.338 79 Y C -0.380 175.391 175.900 -0.216 0.000 0.965 79 Y CA -1.665 56.440 58.100 0.009 0.000 1.159 79 Y CB 0.398 38.844 38.460 -0.023 0.000 1.157 79 Y HN 0.512 nan 8.280 nan 0.000 0.486 80 F N 1.725 121.715 119.950 0.068 0.000 2.450 80 F HA 0.632 5.158 4.527 -0.001 0.000 0.332 80 F C -0.043 175.614 175.800 -0.238 0.000 1.093 80 F CA -0.680 57.217 58.000 -0.170 0.000 1.003 80 F CB 1.342 40.246 39.000 -0.161 0.000 1.151 80 F HN 0.327 nan 8.300 nan 0.000 0.474 81 c N 4.264 122.653 118.600 -0.351 0.000 2.634 81 c HA 0.840 5.410 4.570 -0.001 0.000 0.313 81 c C -0.294 173.201 174.090 -0.991 0.000 1.198 81 c CA -0.861 55.015 56.329 -0.754 0.000 1.605 81 c CB 1.253 43.007 42.510 -1.260 0.000 2.196 81 c HN 0.880 nan 8.230 nan 0.000 0.486 82 M N 1.672 120.883 119.600 -0.648 0.000 2.664 82 M HA 0.828 5.308 4.480 -0.001 0.000 0.279 82 M C -0.692 175.637 176.300 0.050 0.000 1.275 82 M CA -0.114 55.035 55.300 -0.253 0.000 0.829 82 M CB 2.181 34.778 32.600 -0.005 0.000 1.727 82 M HN 0.614 nan 8.290 nan 0.000 0.459 83 S N 1.103 117.004 115.700 0.336 0.000 2.634 83 S HA 0.892 5.362 4.470 -0.001 0.000 0.296 83 S C -0.916 173.895 174.600 0.352 0.000 1.104 83 S CA -0.811 57.624 58.200 0.392 0.000 0.920 83 S CB 2.293 65.755 63.200 0.437 0.000 1.111 83 S HN 0.949 nan 8.310 nan 0.000 0.493 84 M N 1.813 121.662 119.600 0.415 0.000 2.206 84 M HA 0.423 4.902 4.480 -0.001 0.000 0.272 84 M C -0.695 175.826 176.300 0.368 0.000 1.012 84 M CA -0.304 55.213 55.300 0.362 0.000 0.986 84 M CB 1.992 34.775 32.600 0.305 0.000 1.740 84 M HN 0.875 nan 8.290 nan 0.000 0.472 85 R N 2.636 123.258 120.500 0.203 0.000 2.594 85 R HA 0.345 4.684 4.340 -0.001 0.000 0.272 85 R C -0.902 175.375 176.300 -0.037 0.000 1.074 85 R CA -0.497 55.500 56.100 -0.172 0.000 1.105 85 R CB 0.723 30.839 30.300 -0.306 0.000 1.008 85 R HN 0.773 nan 8.270 nan 0.000 0.472 86 L N 6.170 127.315 121.223 -0.129 0.000 2.453 86 L HA 0.172 4.512 4.340 -0.001 0.000 0.272 86 L C -1.555 175.297 176.870 -0.031 0.000 1.182 86 L CA -1.110 53.735 54.840 0.009 0.000 0.858 86 L CB 0.980 43.001 42.059 -0.063 0.000 1.120 86 L HN 0.605 nan 8.230 nan 0.000 0.474 87 P HA -0.013 nan 4.420 nan 0.000 0.241 87 P C -0.288 176.931 177.300 -0.136 0.000 1.191 87 P CA 0.500 63.533 63.100 -0.112 0.000 0.771 87 P CB -0.017 31.549 31.700 -0.222 0.000 0.929 88 V N -3.176 116.685 119.914 -0.089 0.000 2.667 88 V HA 0.470 4.590 4.120 -0.001 0.000 0.308 88 V C 0.661 176.730 176.094 -0.042 0.000 1.048 88 V CA -0.632 61.630 62.300 -0.063 0.000 0.928 88 V CB 1.986 33.806 31.823 -0.006 0.000 1.004 88 V HN -0.305 nan 8.190 nan 0.000 0.444 89 D N 1.005 121.382 120.400 -0.039 0.000 2.271 89 D HA 0.065 4.705 4.640 -0.001 0.000 0.206 89 D C 0.740 177.026 176.300 -0.024 0.000 0.967 89 D CA 0.644 54.621 54.000 -0.038 0.000 0.867 89 D CB 0.439 41.218 40.800 -0.034 0.000 0.960 89 D HN 0.808 nan 8.370 nan 0.000 0.509 90 E N 1.432 121.628 120.200 -0.008 0.000 2.409 90 E HA 0.075 4.424 4.350 -0.001 0.000 0.257 90 E C 0.303 176.894 176.600 -0.015 0.000 1.150 90 E CA -0.181 56.219 56.400 0.001 0.000 0.942 90 E CB 1.058 30.771 29.700 0.022 0.000 0.979 90 E HN 0.085 nan 8.360 nan 0.000 0.447 91 E N 0.010 120.187 120.200 -0.039 0.000 2.413 91 E HA 0.207 4.557 4.350 -0.001 0.000 0.263 91 E C -1.113 175.385 176.600 -0.171 0.000 1.015 91 E CA -0.135 56.184 56.400 -0.134 0.000 0.916 91 E CB 0.563 30.179 29.700 -0.140 0.000 0.947 91 E HN 0.475 nan 8.360 nan 0.000 0.440 92 A N 3.338 125.965 122.820 -0.322 0.000 2.583 92 A HA 0.690 5.009 4.320 -0.001 0.000 0.289 92 A C -1.748 175.492 177.584 -0.574 0.000 1.151 92 A CA -0.757 51.129 52.037 -0.250 0.000 0.695 92 A CB 0.958 19.980 19.000 0.036 0.000 1.290 92 A HN 0.504 nan 8.150 nan 0.000 0.419 93 F N -0.023 119.930 119.950 0.005 0.000 2.518 93 F HA 0.513 5.040 4.527 -0.001 0.000 0.323 93 F C -0.040 175.730 175.800 -0.051 0.000 1.129 93 F CA -0.718 57.281 58.000 -0.002 0.000 0.920 93 F CB 2.298 41.272 39.000 -0.043 0.000 1.160 93 F HN 0.247 nan 8.300 nan 0.000 0.440 94 V N 5.253 125.264 119.914 0.162 0.000 2.408 94 V HA 0.179 4.299 4.120 -0.001 0.000 0.267 94 V C 0.837 176.897 176.094 -0.056 0.000 1.047 94 V CA -0.055 62.260 62.300 0.026 0.000 0.937 94 V CB 0.699 32.608 31.823 0.143 0.000 0.999 94 V HN 0.797 nan 8.190 nan 0.000 0.472 95 I N -0.089 120.326 120.570 -0.259 0.000 4.227 95 I HA 0.592 4.762 4.170 -0.001 0.000 0.334 95 I C 0.162 176.097 176.117 -0.304 0.000 1.341 95 I CA 0.187 61.322 61.300 -0.275 0.000 1.123 95 I CB 0.857 38.638 38.000 -0.365 0.000 1.097 95 I HN 0.500 nan 8.210 nan 0.000 0.399 96 D N 0.241 120.381 120.400 -0.433 0.000 2.648 96 D HA 0.520 5.159 4.640 -0.001 0.000 0.244 96 D C -1.686 174.215 176.300 -0.664 0.000 1.244 96 D CA -0.292 53.505 54.000 -0.337 0.000 0.772 96 D CB 2.276 43.032 40.800 -0.073 0.000 1.379 96 D HN -0.029 nan 8.370 nan 0.000 0.428 97 F N 0.495 120.381 119.950 -0.108 0.000 2.588 97 F HA 0.524 5.051 4.527 -0.001 0.000 0.314 97 F C 0.082 175.752 175.800 -0.217 0.000 1.069 97 F CA -0.870 56.946 58.000 -0.306 0.000 0.931 97 F CB 2.247 40.822 39.000 -0.708 0.000 1.260 97 F HN 0.007 nan 8.300 nan 0.000 0.465 98 K N 3.732 124.095 120.400 -0.063 0.000 2.601 98 K HA 0.425 4.745 4.320 -0.001 0.000 0.249 98 K C -3.146 173.387 176.600 -0.111 0.000 0.966 98 K CA -2.000 54.261 56.287 -0.043 0.000 0.827 98 K CB 2.230 34.700 32.500 -0.050 0.000 1.178 98 K HN 0.185 nan 8.250 nan 0.000 0.437 99 P HA 0.152 nan 4.420 nan 0.000 0.275 99 P C -1.147 175.996 177.300 -0.261 0.000 1.227 99 P CA -0.353 62.597 63.100 -0.250 0.000 0.781 99 P CB 0.666 32.128 31.700 -0.397 0.000 0.906 100 R N 1.867 122.177 120.500 -0.317 0.000 2.651 100 R HA 0.569 4.909 4.340 -0.001 0.000 0.282 100 R C -0.428 175.678 176.300 -0.324 0.000 1.565 100 R CA -0.667 55.282 56.100 -0.251 0.000 1.661 100 R CB 0.996 31.187 30.300 -0.182 0.000 1.189 100 R HN 0.429 nan 8.270 nan 0.000 0.621 101 A N 1.311 123.870 122.820 -0.434 0.000 2.274 101 A HA 0.211 4.531 4.320 -0.001 0.000 0.309 101 A C 0.629 178.054 177.584 -0.265 0.000 1.226 101 A CA -0.422 51.308 52.037 -0.511 0.000 0.853 101 A CB 1.226 19.605 19.000 -1.034 0.000 1.146 101 A HN 0.447 nan 8.150 nan 0.000 0.518 102 S N 3.674 119.257 115.700 -0.194 0.000 2.945 102 S HA -0.069 4.401 4.470 -0.001 0.000 0.344 102 S C 0.869 175.423 174.600 -0.077 0.000 1.066 102 S CA -0.005 58.136 58.200 -0.098 0.000 1.721 102 S CB -0.911 62.268 63.200 -0.034 0.000 1.330 102 S HN 0.687 nan 8.310 nan 0.000 0.623 103 M N 3.500 123.070 119.600 -0.050 0.000 2.793 103 M HA -0.036 4.443 4.480 -0.001 0.000 0.215 103 M C 0.200 176.488 176.300 -0.020 0.000 1.087 103 M CA 0.534 55.833 55.300 -0.001 0.000 1.033 103 M CB -0.296 32.320 32.600 0.027 0.000 1.760 103 M HN 0.660 nan 8.290 nan 0.000 0.514 104 D N -0.545 119.838 120.400 -0.029 0.000 2.648 104 D HA 0.019 4.659 4.640 -0.001 0.000 0.261 104 D C 1.657 177.921 176.300 -0.059 0.000 1.261 104 D CA 1.854 55.839 54.000 -0.026 0.000 1.011 104 D CB -0.121 40.681 40.800 0.003 0.000 1.092 104 D HN 0.386 nan 8.370 nan 0.000 0.417 105 T N -0.918 113.624 114.554 -0.021 0.000 3.044 105 T HA 0.177 4.527 4.350 -0.001 0.000 0.250 105 T C 0.889 175.540 174.700 -0.083 0.000 1.081 105 T CA -0.156 61.950 62.100 0.010 0.000 1.040 105 T CB 0.054 69.027 68.868 0.175 0.000 0.962 105 T HN -0.185 nan 8.240 nan 0.000 0.506 106 V N 2.777 122.591 119.914 -0.165 0.000 2.461 106 V HA 0.229 4.348 4.120 -0.001 0.000 0.275 106 V C 1.018 176.998 176.094 -0.190 0.000 1.047 106 V CA -0.464 61.692 62.300 -0.240 0.000 0.955 106 V CB 0.736 32.362 31.823 -0.328 0.000 0.988 106 V HN 0.492 nan 8.190 nan 0.000 0.471 107 H N 3.122 122.122 119.070 -0.117 0.000 2.604 107 H HA 0.285 4.840 4.556 -0.001 0.000 0.273 107 H C 0.174 175.446 175.328 -0.093 0.000 0.971 107 H CA 0.431 56.386 56.048 -0.155 0.000 1.249 107 H CB 0.902 30.442 29.762 -0.371 0.000 1.449 107 H HN 0.693 nan 8.280 nan 0.000 0.512 108 H N -0.680 118.506 119.070 0.193 0.000 3.112 108 H HA 0.363 4.919 4.556 -0.001 0.000 0.347 108 H C -1.102 174.297 175.328 0.117 0.000 1.188 108 H CA -0.525 55.636 56.048 0.188 0.000 1.240 108 H CB 2.118 31.939 29.762 0.098 0.000 1.920 108 H HN -0.076 nan 8.280 nan 0.000 0.535 109 M N 4.138 123.938 119.600 0.333 0.000 2.446 109 M HA 0.428 4.907 4.480 -0.001 0.000 0.294 109 M C -1.531 174.764 176.300 -0.009 0.000 1.158 109 M CA -0.654 54.690 55.300 0.074 0.000 0.899 109 M CB 2.671 35.264 32.600 -0.012 0.000 1.687 109 M HN 0.237 nan 8.290 nan 0.000 0.455 110 L N 3.009 124.167 121.223 -0.108 0.000 2.381 110 L HA 0.700 5.040 4.340 -0.001 0.000 0.268 110 L C -1.389 175.292 176.870 -0.314 0.000 0.997 110 L CA -0.986 53.672 54.840 -0.303 0.000 0.818 110 L CB 2.385 44.148 42.059 -0.494 0.000 1.310 110 L HN 0.522 nan 8.230 nan 0.000 0.416 111 L N 2.463 123.476 121.223 -0.351 0.000 2.333 111 L HA 0.637 4.977 4.340 -0.001 0.000 0.280 111 L C -1.240 175.429 176.870 -0.335 0.000 1.004 111 L CA 0.158 54.873 54.840 -0.208 0.000 0.820 111 L CB 1.343 43.372 42.059 -0.050 0.000 1.247 111 L HN 0.241 nan 8.230 nan 0.000 0.416 112 F N 2.207 122.231 119.950 0.124 0.000 2.538 112 F HA 0.779 5.306 4.527 -0.001 0.000 0.325 112 F C 0.848 176.740 175.800 0.154 0.000 1.066 112 F CA -0.729 57.330 58.000 0.098 0.000 0.946 112 F CB 2.080 41.127 39.000 0.078 0.000 1.199 112 F HN 0.536 nan 8.300 nan 0.000 0.473 113 G N 0.154 109.112 108.800 0.264 0.000 2.379 113 G HA2 0.619 4.579 3.960 -0.001 0.000 0.327 113 G HA3 0.619 4.579 3.960 -0.001 0.000 0.327 113 G C -1.232 173.722 174.900 0.090 0.000 1.145 113 G CA -0.642 44.522 45.100 0.107 0.000 0.905 113 G HN 1.125 nan 8.290 nan 0.000 0.466 114 c N 0.806 119.450 118.600 0.073 0.000 3.249 114 c HA 0.584 5.154 4.570 -0.001 0.000 0.350 114 c C 0.306 174.465 174.090 0.114 0.000 1.431 114 c CA -0.949 55.410 56.329 0.051 0.000 1.209 114 c CB 1.248 43.772 42.510 0.023 0.000 1.546 114 c HN 0.510 nan 8.230 nan 0.000 0.450 115 N N 0.046 118.797 118.700 0.084 0.000 2.294 115 N HA 0.224 4.964 4.740 -0.001 0.000 0.186 115 N C -0.342 175.215 175.510 0.079 0.000 1.107 115 N CA 0.777 53.923 53.050 0.161 0.000 0.884 115 N CB 0.226 38.769 38.487 0.093 0.000 1.030 115 N HN 0.757 nan 8.380 nan 0.000 0.482 116 M N 1.072 120.634 119.600 -0.063 0.000 1.949 116 M HA 0.360 4.840 4.480 -0.001 0.000 0.234 116 M C -2.806 173.356 176.300 -0.230 0.000 0.855 116 M CA -1.515 53.682 55.300 -0.171 0.000 0.800 116 M CB 2.453 34.995 32.600 -0.097 0.000 1.697 116 M HN -0.331 nan 8.290 nan 0.000 0.357 117 P HA 0.088 nan 4.420 nan 0.000 0.267 117 P C 0.310 177.406 177.300 -0.340 0.000 1.200 117 P CA 0.262 63.212 63.100 -0.250 0.000 0.772 117 P CB 0.772 32.303 31.700 -0.281 0.000 0.855 118 S N -0.469 115.033 115.700 -0.330 0.000 2.474 118 S HA -0.017 4.452 4.470 -0.001 0.000 0.235 118 S C 0.908 175.064 174.600 -0.739 0.000 0.997 118 S CA 1.026 58.964 58.200 -0.438 0.000 0.949 118 S CB -0.191 62.848 63.200 -0.268 0.000 0.766 118 S HN 0.587 nan 8.310 nan 0.000 0.517 119 S N -0.451 114.529 115.700 -1.200 0.000 2.579 119 S HA 0.423 4.892 4.470 -0.001 0.000 0.272 119 S C 0.405 174.597 174.600 -0.680 0.000 1.141 119 S CA -0.308 57.297 58.200 -0.991 0.000 0.843 119 S CB 1.608 64.056 63.200 -1.253 0.000 1.122 119 S HN 0.195 nan 8.310 nan 0.000 0.468 120 T N 0.071 114.425 114.554 -0.333 0.000 3.054 120 T HA 0.389 4.739 4.350 -0.001 0.000 0.255 120 T C 0.998 175.683 174.700 -0.025 0.000 1.035 120 T CA 0.226 62.242 62.100 -0.140 0.000 0.941 120 T CB -0.223 68.590 68.868 -0.092 0.000 1.026 120 T HN 0.793 nan 8.240 nan 0.000 0.533 121 G N 1.592 110.380 108.800 -0.020 0.000 2.664 121 G HA2 0.325 4.285 3.960 -0.001 0.000 0.242 121 G HA3 0.325 4.285 3.960 -0.001 0.000 0.242 121 G C 1.146 176.163 174.900 0.194 0.000 1.225 121 G CA 0.012 45.155 45.100 0.072 0.000 0.849 121 G HN 0.352 nan 8.290 nan 0.000 0.581 122 S N -0.475 115.300 115.700 0.125 0.000 2.383 122 S HA -0.049 4.420 4.470 -0.001 0.000 0.229 122 S C 0.615 175.405 174.600 0.316 0.000 1.030 122 S CA 1.611 59.924 58.200 0.189 0.000 1.002 122 S CB -0.551 62.746 63.200 0.162 0.000 0.829 122 S HN 1.186 nan 8.310 nan 0.000 0.467 123 Y N -1.879 118.565 120.300 0.240 0.000 2.656 123 Y HA 0.677 5.227 4.550 -0.001 0.000 0.334 123 Y C -1.226 174.919 175.900 0.408 0.000 1.179 123 Y CA -2.450 55.775 58.100 0.208 0.000 1.050 123 Y CB 0.037 38.501 38.460 0.007 0.000 1.308 123 Y HN 0.287 nan 8.280 nan 0.000 0.456 124 W N -0.067 121.382 121.300 0.249 0.000 2.961 124 W HA 0.790 5.449 4.660 -0.001 0.000 0.368 124 W C -2.507 174.093 176.519 0.134 0.000 1.213 124 W CA -1.946 55.503 57.345 0.172 0.000 1.173 124 W CB 0.669 30.200 29.460 0.120 0.000 1.487 124 W HN 0.465 nan 8.180 nan 0.000 0.585 125 F N 2.112 122.259 119.950 0.329 0.000 2.424 125 F HA 0.286 4.813 4.527 -0.001 0.000 0.356 125 F C 1.306 177.215 175.800 0.181 0.000 1.110 125 F CA -0.464 57.595 58.000 0.098 0.000 1.161 125 F CB 0.669 39.688 39.000 0.031 0.000 1.115 125 F HN 0.508 nan 8.300 nan 0.000 0.507 126 c N 0.869 119.574 118.600 0.176 0.000 2.410 126 c HA -0.195 4.374 4.570 -0.001 0.000 0.281 126 c C 2.127 176.322 174.090 0.175 0.000 1.318 126 c CA 1.021 57.465 56.329 0.192 0.000 1.776 126 c CB -1.209 41.390 42.510 0.148 0.000 1.942 126 c HN 0.893 nan 8.230 nan 0.000 0.508 127 D N 1.858 122.329 120.400 0.119 0.000 2.392 127 D HA -0.157 4.482 4.640 -0.001 0.000 0.228 127 D C 1.625 177.968 176.300 0.073 0.000 1.003 127 D CA 0.780 54.798 54.000 0.030 0.000 0.917 127 D CB -0.904 39.865 40.800 -0.052 0.000 0.890 127 D HN 0.799 nan 8.370 nan 0.000 0.532 128 E N 0.397 120.697 120.200 0.168 0.000 2.489 128 E HA 0.230 4.579 4.350 -0.001 0.000 0.193 128 E C 0.649 177.314 176.600 0.109 0.000 1.057 128 E CA 0.146 56.622 56.400 0.126 0.000 0.866 128 E CB -0.229 29.554 29.700 0.139 0.000 0.916 128 E HN 0.211 nan 8.360 nan 0.000 0.500 129 G N 0.039 108.938 108.800 0.164 0.000 2.428 129 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.681 129 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.681 129 G C 0.264 175.330 174.900 0.276 0.000 1.340 129 G CA -0.217 44.958 45.100 0.125 0.000 0.915 129 G HN 0.129 nan 8.290 nan 0.000 0.645 130 T N -2.960 111.660 114.554 0.110 0.000 2.990 130 T HA 0.382 4.732 4.350 -0.001 0.000 0.237 130 T C 1.124 175.888 174.700 0.107 0.000 1.009 130 T CA 1.488 63.652 62.100 0.108 0.000 1.195 130 T CB -0.004 68.670 68.868 -0.323 0.000 0.885 130 T HN 1.344 nan 8.240 nan 0.000 0.424 131 c N 1.539 120.095 118.600 -0.073 0.000 2.707 131 c HA 0.668 5.237 4.570 -0.001 0.000 0.313 131 c C 1.882 175.917 174.090 -0.091 0.000 1.209 131 c CA -0.632 55.650 56.329 -0.078 0.000 1.635 131 c CB 1.558 44.012 42.510 -0.092 0.000 2.206 131 c HN 0.563 nan 8.230 nan 0.000 0.485 132 T N 1.148 115.642 114.554 -0.099 0.000 2.857 132 T HA -0.068 4.282 4.350 -0.001 0.000 0.266 132 T C 0.812 175.472 174.700 -0.067 0.000 1.048 132 T CA 1.501 63.550 62.100 -0.085 0.000 1.139 132 T CB -0.256 68.555 68.868 -0.095 0.000 0.874 132 T HN 0.916 nan 8.240 nan 0.000 0.455 133 D N 1.086 121.446 120.400 -0.067 0.000 2.469 133 D HA 0.140 4.780 4.640 -0.001 0.000 0.278 133 D C 0.161 176.419 176.300 -0.070 0.000 1.231 133 D CA -0.638 53.329 54.000 -0.054 0.000 1.075 133 D CB 0.449 41.224 40.800 -0.041 0.000 1.121 133 D HN 0.032 nan 8.370 nan 0.000 0.571 134 K N -0.677 119.675 120.400 -0.080 0.000 2.379 134 K HA 0.372 4.692 4.320 -0.001 0.000 0.284 134 K C -0.779 175.757 176.600 -0.106 0.000 1.044 134 K CA -0.448 55.778 56.287 -0.103 0.000 0.974 134 K CB 0.418 32.818 32.500 -0.168 0.000 0.962 134 K HN 0.480 nan 8.250 nan 0.000 0.474 135 A N 5.449 128.208 122.820 -0.102 0.000 2.391 135 A HA 0.191 4.510 4.320 -0.001 0.000 0.316 135 A C -0.733 176.918 177.584 0.111 0.000 1.381 135 A CA -0.799 51.174 52.037 -0.107 0.000 0.998 135 A CB 0.021 18.717 19.000 -0.506 0.000 1.147 135 A HN 0.794 nan 8.150 nan 0.000 0.545 136 N N 2.579 121.363 118.700 0.140 0.000 2.401 136 N HA 0.111 4.850 4.740 -0.001 0.000 0.255 136 N C -0.375 175.289 175.510 0.257 0.000 1.110 136 N CA 0.150 53.296 53.050 0.160 0.000 0.949 136 N CB 1.380 39.880 38.487 0.021 0.000 1.110 136 N HN 0.772 nan 8.380 nan 0.000 0.490 137 I N 2.881 123.610 120.570 0.265 0.000 2.529 137 I HA 0.002 4.172 4.170 -0.001 0.000 0.284 137 I C 0.731 176.787 176.117 -0.101 0.000 1.082 137 I CA -0.104 61.226 61.300 0.049 0.000 1.406 137 I CB 0.667 38.663 38.000 -0.007 0.000 1.405 137 I HN 0.467 nan 8.210 nan 0.000 0.548 138 L N 7.481 128.536 121.223 -0.279 0.000 2.577 138 L HA 0.275 4.615 4.340 -0.001 0.000 0.225 138 L C -0.622 175.977 176.870 -0.451 0.000 1.053 138 L CA -0.263 54.230 54.840 -0.580 0.000 0.866 138 L CB 0.209 41.972 42.059 -0.493 0.000 1.132 138 L HN 0.587 nan 8.230 nan 0.000 0.486 139 Y N 0.420 120.399 120.300 -0.534 0.000 2.521 139 Y HA 0.664 5.214 4.550 -0.000 0.000 0.332 139 Y C -1.595 174.117 175.900 -0.314 0.000 1.121 139 Y CA -1.079 56.659 58.100 -0.604 0.000 1.037 139 Y CB 1.423 39.139 38.460 -1.239 0.000 1.330 139 Y HN -0.115 nan 8.280 nan 0.000 0.452 140 A N 4.433 126.781 122.820 -0.787 0.000 2.435 140 A HA 0.737 5.057 4.320 -0.001 0.000 0.304 140 A C -2.420 174.745 177.584 -0.697 0.000 1.064 140 A CA -0.590 51.120 52.037 -0.545 0.000 0.727 140 A CB 1.122 19.992 19.000 -0.216 0.000 1.284 140 A HN 0.901 nan 8.150 nan 0.000 0.415 141 W N 1.636 122.612 121.300 -0.539 0.000 2.883 141 W HA 0.685 5.345 4.660 -0.000 0.000 0.335 141 W C -0.572 175.846 176.519 -0.168 0.000 1.083 141 W CA -0.001 57.134 57.345 -0.351 0.000 1.233 141 W CB 1.898 31.236 29.460 -0.203 0.000 1.412 141 W HN 1.075 nan 8.180 nan 0.000 0.490 142 A N 4.701 127.066 122.820 -0.758 0.000 2.475 142 A HA 0.718 5.038 4.320 -0.001 0.000 0.301 142 A C -1.068 175.639 177.584 -1.462 0.000 1.059 142 A CA -1.116 50.343 52.037 -0.963 0.000 0.710 142 A CB 1.507 20.063 19.000 -0.740 0.000 1.288 142 A HN 0.679 nan 8.150 nan 0.000 0.408 143 R N 2.134 121.862 120.500 -1.285 0.000 2.486 143 R HA 0.110 4.450 4.340 -0.001 0.000 0.303 143 R C 0.174 176.135 176.300 -0.565 0.000 0.958 143 R CA 1.257 56.829 56.100 -0.880 0.000 1.077 143 R CB -0.506 29.515 30.300 -0.464 0.000 0.921 143 R HN 0.759 nan 8.270 nan 0.000 0.406 144 N N 0.237 118.664 118.700 -0.455 0.000 2.741 144 N HA -0.235 4.504 4.740 -0.001 0.000 0.250 144 N C -1.123 174.224 175.510 -0.272 0.000 1.115 144 N CA 1.314 54.195 53.050 -0.281 0.000 0.724 144 N CB -1.334 37.040 38.487 -0.188 0.000 1.090 144 N HN 0.587 nan 8.380 nan 0.000 0.558 145 A N 0.442 123.031 122.820 -0.385 0.000 2.311 145 A HA 0.746 5.066 4.320 -0.001 0.000 0.334 145 A C -1.874 175.543 177.584 -0.278 0.000 1.139 145 A CA -1.162 50.676 52.037 -0.331 0.000 0.830 145 A CB 0.924 19.649 19.000 -0.459 0.000 1.234 145 A HN 0.018 nan 8.150 nan 0.000 0.483 146 P HA 0.221 nan 4.420 nan 0.000 0.271 146 P C -2.145 175.073 177.300 -0.137 0.000 1.216 146 P CA -0.863 62.164 63.100 -0.121 0.000 0.776 146 P CB 0.174 31.843 31.700 -0.051 0.000 0.881 147 P HA -0.097 nan 4.420 nan 0.000 0.218 147 P C -0.148 177.175 177.300 0.038 0.000 1.148 147 P CA 0.947 64.050 63.100 0.005 0.000 0.822 147 P CB -0.453 31.297 31.700 0.084 0.000 0.784 148 T N 1.094 115.678 114.554 0.051 0.000 0.766 148 T HA -0.185 4.164 4.350 -0.001 0.000 0.748 148 T C 0.182 175.014 174.700 0.221 0.000 0.989 148 T CA 0.509 62.686 62.100 0.129 0.000 3.951 148 T CB -0.628 68.307 68.868 0.110 0.000 2.231 148 T HN 0.146 nan 8.240 nan 0.000 0.384 149 R N 2.153 122.791 120.500 0.230 0.000 2.598 149 R HA 0.465 4.805 4.340 -0.001 0.000 0.279 149 R C 0.608 177.040 176.300 0.220 0.000 0.984 149 R CA -0.920 55.317 56.100 0.227 0.000 0.999 149 R CB 1.007 31.391 30.300 0.139 0.000 1.114 149 R HN 0.560 nan 8.270 nan 0.000 0.493 150 L N 4.420 125.755 121.223 0.187 0.000 2.418 150 L HA 0.183 4.522 4.340 -0.001 0.000 0.274 150 L C -1.758 175.030 176.870 -0.136 0.000 1.135 150 L CA -1.626 53.221 54.840 0.011 0.000 0.870 150 L CB 0.347 42.435 42.059 0.048 0.000 1.154 150 L HN 0.223 nan 8.230 nan 0.000 0.462 151 P HA -0.023 nan 4.420 nan 0.000 0.268 151 P C -0.559 176.569 177.300 -0.287 0.000 1.208 151 P CA -0.380 62.543 63.100 -0.295 0.000 0.777 151 P CB 0.421 31.847 31.700 -0.456 0.000 0.875 152 K N 1.690 121.959 120.400 -0.219 0.000 2.448 152 K HA 0.311 4.631 4.320 -0.001 0.000 0.278 152 K C 1.163 177.612 176.600 -0.252 0.000 1.009 152 K CA 1.099 57.269 56.287 -0.196 0.000 0.995 152 K CB -0.943 31.473 32.500 -0.140 0.000 0.917 152 K HN 0.687 nan 8.250 nan 0.000 0.481 153 G N 1.779 110.439 108.800 -0.233 0.000 2.179 153 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.260 153 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.260 153 G C -0.360 174.368 174.900 -0.287 0.000 0.977 153 G CA 0.209 45.159 45.100 -0.250 0.000 0.641 153 G HN 0.544 nan 8.290 nan 0.000 0.533 154 V N 0.382 120.107 119.914 -0.314 0.000 2.435 154 V HA 0.862 4.982 4.120 -0.001 0.000 0.290 154 V C 0.723 176.693 176.094 -0.207 0.000 1.030 154 V CA 0.186 62.302 62.300 -0.306 0.000 0.881 154 V CB 1.595 33.151 31.823 -0.445 0.000 0.983 154 V HN 1.045 nan 8.190 nan 0.000 0.445 155 G N 2.540 111.261 108.800 -0.131 0.000 2.696 155 G HA2 0.672 4.632 3.960 -0.001 0.000 0.295 155 G HA3 0.672 4.632 3.960 -0.001 0.000 0.295 155 G C -1.509 173.424 174.900 0.056 0.000 1.398 155 G CA -0.613 44.484 45.100 -0.006 0.000 0.920 155 G HN 0.337 nan 8.290 nan 0.000 0.492 156 F N 0.693 120.757 119.950 0.191 0.000 2.412 156 F HA 0.487 5.014 4.527 -0.001 0.000 0.348 156 F C 1.175 177.070 175.800 0.159 0.000 1.102 156 F CA -0.369 57.752 58.000 0.202 0.000 1.196 156 F CB 1.431 40.560 39.000 0.216 0.000 1.144 156 F HN 0.202 nan 8.300 nan 0.000 0.541 157 R N 3.764 124.427 120.500 0.271 0.000 2.221 157 R HA 0.595 4.935 4.340 -0.001 0.000 0.327 157 R C -1.234 175.057 176.300 -0.016 0.000 1.033 157 R CA -0.385 55.689 56.100 -0.044 0.000 0.887 157 R CB 0.718 31.042 30.300 0.041 0.000 1.057 157 R HN 0.643 nan 8.270 nan 0.000 0.455 158 V N 1.291 121.122 119.914 -0.138 0.000 3.113 158 V HA 0.894 5.014 4.120 -0.001 0.000 0.316 158 V C 0.483 176.494 176.094 -0.138 0.000 1.125 158 V CA 0.063 62.303 62.300 -0.101 0.000 1.026 158 V CB 1.127 32.885 31.823 -0.108 0.000 1.080 158 V HN 1.042 nan 8.190 nan 0.000 0.444 159 G N 0.163 108.896 108.800 -0.112 0.000 2.645 159 G HA2 0.327 4.287 3.960 -0.001 0.000 0.246 159 G HA3 0.327 4.287 3.960 -0.001 0.000 0.246 159 G C 1.080 175.940 174.900 -0.067 0.000 1.322 159 G CA 0.539 45.585 45.100 -0.090 0.000 0.898 159 G HN 3.155 nan 8.290 nan 0.000 0.573 160 G N -1.279 107.490 108.800 -0.051 0.000 2.552 160 G HA2 -0.135 3.825 3.960 -0.001 0.000 0.265 160 G HA3 -0.135 3.825 3.960 -0.001 0.000 0.265 160 G C 1.001 175.895 174.900 -0.010 0.000 1.234 160 G CA 1.409 46.491 45.100 -0.030 0.000 0.944 160 G HN 1.818 nan 8.290 nan 0.000 0.568 161 E N -0.665 119.539 120.200 0.005 0.000 2.028 161 E HA -0.039 4.311 4.350 -0.001 0.000 0.190 161 E C 2.491 179.111 176.600 0.032 0.000 0.984 161 E CA 2.326 58.737 56.400 0.019 0.000 0.800 161 E CB -0.114 29.601 29.700 0.026 0.000 0.758 161 E HN 0.886 nan 8.360 nan 0.000 0.448 162 T N -2.550 112.030 114.554 0.045 0.000 3.040 162 T HA 0.343 4.693 4.350 -0.001 0.000 0.266 162 T C 0.558 175.314 174.700 0.093 0.000 1.005 162 T CA 0.020 62.167 62.100 0.078 0.000 0.906 162 T CB 0.785 69.713 68.868 0.100 0.000 1.082 162 T HN 0.148 nan 8.240 nan 0.000 0.531 163 G N 0.948 109.776 108.800 0.048 0.000 2.528 163 G HA2 0.495 4.454 3.960 -0.001 0.000 0.289 163 G HA3 0.495 4.454 3.960 -0.001 0.000 0.289 163 G C -0.378 174.527 174.900 0.009 0.000 1.192 163 G CA -0.587 44.536 45.100 0.039 0.000 0.921 163 G HN 0.324 nan 8.290 nan 0.000 0.512 164 S N -0.042 115.651 115.700 -0.011 0.000 2.560 164 S HA 0.115 4.584 4.470 -0.001 0.000 0.284 164 S C 1.085 175.613 174.600 -0.120 0.000 1.327 164 S CA -0.337 57.833 58.200 -0.049 0.000 1.055 164 S CB 1.306 64.456 63.200 -0.084 0.000 0.868 164 S HN 0.488 nan 8.310 nan 0.000 0.506 165 K N 1.206 121.562 120.400 -0.074 0.000 2.323 165 K HA 0.192 4.512 4.320 -0.001 0.000 0.197 165 K C -0.456 175.933 176.600 -0.352 0.000 1.043 165 K CA 0.820 56.995 56.287 -0.187 0.000 0.997 165 K CB 0.140 32.553 32.500 -0.145 0.000 0.807 165 K HN 0.603 nan 8.250 nan 0.000 0.497 166 Y N -1.059 119.145 120.300 -0.160 0.000 2.536 166 Y HA 0.369 4.918 4.550 -0.001 0.000 0.347 166 Y C -0.288 175.489 175.900 -0.206 0.000 1.000 166 Y CA -1.242 56.796 58.100 -0.103 0.000 1.051 166 Y CB 1.333 39.810 38.460 0.028 0.000 1.259 166 Y HN -0.274 nan 8.280 nan 0.000 0.468 167 F N 1.185 121.306 119.950 0.286 0.000 2.422 167 F HA 0.645 5.172 4.527 -0.001 0.000 0.333 167 F C -0.394 175.564 175.800 0.264 0.000 1.095 167 F CA -1.086 57.050 58.000 0.228 0.000 1.038 167 F CB 1.369 40.467 39.000 0.163 0.000 1.156 167 F HN -0.002 nan 8.300 nan 0.000 0.483 168 V N 4.567 124.758 119.914 0.460 0.000 2.487 168 V HA 0.397 4.517 4.120 -0.001 0.000 0.298 168 V C -0.914 175.379 176.094 0.333 0.000 1.028 168 V CA -0.774 61.756 62.300 0.384 0.000 0.860 168 V CB 1.849 33.908 31.823 0.393 0.000 0.991 168 V HN 0.552 nan 8.190 nan 0.000 0.427 169 L N 4.821 126.147 121.223 0.173 0.000 2.295 169 L HA 0.626 4.965 4.340 -0.001 0.000 0.285 169 L C -0.281 176.609 176.870 0.034 0.000 1.035 169 L CA 0.318 55.203 54.840 0.076 0.000 0.806 169 L CB 1.523 43.588 42.059 0.010 0.000 1.214 169 L HN 0.811 nan 8.230 nan 0.000 0.426 170 Q N 4.041 123.881 119.800 0.066 0.000 2.331 170 Q HA 0.660 5.000 4.340 -0.001 0.000 0.267 170 Q C -1.958 174.036 176.000 -0.010 0.000 1.006 170 Q CA -0.755 55.089 55.803 0.068 0.000 0.818 170 Q CB 1.826 30.702 28.738 0.231 0.000 1.276 170 Q HN 0.622 nan 8.270 nan 0.000 0.450 171 V N 4.195 124.086 119.914 -0.038 0.000 2.444 171 V HA 0.266 4.386 4.120 -0.001 0.000 0.294 171 V C -0.671 175.310 176.094 -0.188 0.000 1.022 171 V CA -0.725 61.474 62.300 -0.168 0.000 0.850 171 V CB 1.432 33.084 31.823 -0.285 0.000 0.992 171 V HN 0.822 nan 8.190 nan 0.000 0.426 172 H N 5.020 123.839 119.070 -0.418 0.000 2.594 172 H HA 0.470 5.026 4.556 -0.001 0.000 0.304 172 H C -1.487 173.673 175.328 -0.279 0.000 1.068 172 H CA -0.566 55.151 56.048 -0.552 0.000 1.308 172 H CB 0.632 29.915 29.762 -0.797 0.000 1.409 172 H HN 0.619 nan 8.280 nan 0.000 0.460 173 Y N 3.372 123.742 120.300 0.117 0.000 2.330 173 Y HA 0.296 4.846 4.550 -0.001 0.000 0.336 173 Y C 0.946 176.904 175.900 0.097 0.000 1.036 173 Y CA 0.004 58.181 58.100 0.129 0.000 1.125 173 Y CB 1.969 40.541 38.460 0.188 0.000 1.194 173 Y HN 0.779 nan 8.280 nan 0.000 0.469 174 G N 1.020 109.986 108.800 0.277 0.000 3.329 174 G HA2 0.049 4.008 3.960 -0.001 0.000 0.180 174 G HA3 0.049 4.008 3.960 -0.001 0.000 0.180 174 G C -0.641 174.341 174.900 0.137 0.000 1.640 174 G CA -0.572 44.485 45.100 -0.072 0.000 1.018 174 G HN 0.501 nan 8.290 nan 0.000 0.581 175 D N 1.242 121.718 120.400 0.126 0.000 2.358 175 D HA 0.266 4.906 4.640 -0.001 0.000 0.258 175 D C 0.321 176.702 176.300 0.135 0.000 1.223 175 D CA 0.156 54.224 54.000 0.114 0.000 0.886 175 D CB 1.199 42.048 40.800 0.081 0.000 1.120 175 D HN 0.212 nan 8.370 nan 0.000 0.482 176 I N -0.745 119.888 120.570 0.104 0.000 3.204 176 I HA 0.451 4.620 4.170 -0.001 0.000 0.313 176 I C 0.387 176.520 176.117 0.026 0.000 1.082 176 I CA -1.222 60.123 61.300 0.075 0.000 1.033 176 I CB 0.736 38.778 38.000 0.070 0.000 1.304 176 I HN 0.095 nan 8.210 nan 0.000 0.536 177 S N 0.735 116.437 115.700 0.003 0.000 2.638 177 S HA 0.777 5.247 4.470 -0.001 0.000 0.298 177 S C 0.476 174.984 174.600 -0.154 0.000 1.111 177 S CA -0.216 57.945 58.200 -0.065 0.000 1.027 177 S CB 1.329 64.530 63.200 0.001 0.000 1.064 177 S HN 1.116 nan 8.310 nan 0.000 0.525 178 A N 2.130 124.716 122.820 -0.389 0.000 2.327 178 A HA 0.418 4.738 4.320 -0.001 0.000 0.228 178 A C 0.243 177.506 177.584 -0.535 0.000 1.275 178 A CA -0.282 51.486 52.037 -0.450 0.000 0.875 178 A CB -0.895 17.805 19.000 -0.499 0.000 0.925 178 A HN 0.805 nan 8.150 nan 0.000 0.493 179 F N 0.059 120.016 119.950 0.012 0.000 2.683 179 F HA 0.201 4.727 4.527 -0.001 0.000 0.306 179 F C 1.129 176.924 175.800 -0.008 0.000 1.102 179 F CA -0.827 57.174 58.000 0.001 0.000 1.244 179 F CB 0.350 39.351 39.000 0.003 0.000 1.029 179 F HN 0.191 nan 8.300 nan 0.000 0.545 180 R N 1.984 122.538 120.500 0.090 0.000 2.502 180 R HA -0.059 4.281 4.340 -0.001 0.000 0.292 180 R C 0.023 176.332 176.300 0.016 0.000 0.998 180 R CA 0.471 56.602 56.100 0.051 0.000 1.056 180 R CB 0.273 30.587 30.300 0.023 0.000 0.939 180 R HN 0.240 nan 8.270 nan 0.000 0.411 181 D N 2.805 123.182 120.400 -0.038 0.000 2.355 181 D HA -0.085 4.554 4.640 -0.001 0.000 0.253 181 D C -0.530 175.673 176.300 -0.161 0.000 1.187 181 D CA -0.281 53.640 54.000 -0.132 0.000 0.900 181 D CB -0.291 40.346 40.800 -0.271 0.000 0.915 181 D HN 0.694 nan 8.370 nan 0.000 0.516 182 N N 0.481 119.137 118.700 -0.074 0.000 2.721 182 N HA -0.220 4.519 4.740 -0.001 0.000 0.249 182 N C -0.623 174.862 175.510 -0.042 0.000 1.072 182 N CA 0.654 53.675 53.050 -0.049 0.000 0.710 182 N CB -1.880 36.585 38.487 -0.036 0.000 0.993 182 N HN 0.521 nan 8.380 nan 0.000 0.547 183 H N 0.885 119.937 119.070 -0.031 0.000 2.836 183 H HA 0.147 4.703 4.556 -0.001 0.000 0.368 183 H C 1.108 176.390 175.328 -0.076 0.000 1.164 183 H CA 0.390 56.413 56.048 -0.042 0.000 1.425 183 H CB 0.733 30.476 29.762 -0.032 0.000 1.414 183 H HN 0.051 nan 8.280 nan 0.000 0.614 184 K N 1.791 122.236 120.400 0.075 0.000 2.098 184 K HA 0.176 4.496 4.320 -0.001 0.000 0.261 184 K C -0.325 176.225 176.600 -0.084 0.000 0.987 184 K CA -0.519 55.735 56.287 -0.054 0.000 0.916 184 K CB 1.200 33.665 32.500 -0.057 0.000 1.039 184 K HN 0.593 nan 8.250 nan 0.000 0.455 185 D N -0.048 120.259 120.400 -0.155 0.000 2.362 185 D HA 0.255 4.895 4.640 -0.001 0.000 0.247 185 D C -0.823 175.403 176.300 -0.124 0.000 1.050 185 D CA -0.594 53.341 54.000 -0.109 0.000 0.839 185 D CB 0.916 41.679 40.800 -0.061 0.000 1.283 185 D HN 0.400 nan 8.370 nan 0.000 0.477 186 c N 2.989 121.534 118.600 -0.091 0.000 2.751 186 c HA 0.393 4.963 4.570 -0.001 0.000 0.248 186 c C 0.315 174.347 174.090 -0.096 0.000 1.710 186 c CA -0.583 55.688 56.329 -0.097 0.000 1.676 186 c CB -1.473 40.983 42.510 -0.089 0.000 3.106 186 c HN 0.538 nan 8.230 nan 0.000 0.502 187 S N 1.204 116.851 115.700 -0.087 0.000 2.576 187 S HA 0.586 5.055 4.470 -0.001 0.000 0.272 187 S C 0.775 175.273 174.600 -0.169 0.000 1.352 187 S CA 0.932 59.040 58.200 -0.153 0.000 1.021 187 S CB 0.880 63.959 63.200 -0.201 0.000 0.887 187 S HN 0.955 nan 8.310 nan 0.000 0.542 188 G N -0.068 108.601 108.800 -0.218 0.000 2.392 188 G HA2 0.439 4.398 3.960 -0.001 0.000 0.260 188 G HA3 0.439 4.398 3.960 -0.001 0.000 0.260 188 G C -1.885 172.882 174.900 -0.222 0.000 1.226 188 G CA -0.425 44.560 45.100 -0.192 0.000 0.913 188 G HN 0.794 nan 8.290 nan 0.000 0.483 189 V N 0.330 120.133 119.914 -0.186 0.000 2.808 189 V HA 0.668 4.787 4.120 -0.001 0.000 0.308 189 V C -0.281 175.702 176.094 -0.185 0.000 1.099 189 V CA -0.751 61.422 62.300 -0.212 0.000 0.920 189 V CB 1.829 33.500 31.823 -0.253 0.000 1.014 189 V HN 0.855 nan 8.190 nan 0.000 0.425 190 S N 2.559 118.157 115.700 -0.171 0.000 2.508 190 S HA 0.720 5.189 4.470 -0.001 0.000 0.284 190 S C -0.374 174.119 174.600 -0.179 0.000 1.192 190 S CA -0.575 57.533 58.200 -0.153 0.000 1.070 190 S CB 1.680 64.805 63.200 -0.125 0.000 1.004 190 S HN 0.505 nan 8.310 nan 0.000 0.493 191 V N 3.005 122.794 119.914 -0.209 0.000 2.495 191 V HA 0.302 4.422 4.120 -0.001 0.000 0.298 191 V C -0.214 175.753 176.094 -0.212 0.000 1.031 191 V CA -0.762 61.366 62.300 -0.286 0.000 0.871 191 V CB 1.366 32.935 31.823 -0.423 0.000 0.988 191 V HN 0.949 nan 8.190 nan 0.000 0.432 192 H N 5.577 124.433 119.070 -0.357 0.000 2.705 192 H HA 0.500 5.056 4.556 -0.001 0.000 0.291 192 H C -1.108 174.013 175.328 -0.345 0.000 1.085 192 H CA -0.803 55.059 56.048 -0.311 0.000 1.357 192 H CB 0.655 30.267 29.762 -0.251 0.000 1.419 192 H HN 0.379 nan 8.280 nan 0.000 0.462 193 L N 4.319 125.409 121.223 -0.222 0.000 2.334 193 L HA 0.348 4.688 4.340 -0.001 0.000 0.273 193 L C 0.380 177.026 176.870 -0.373 0.000 1.013 193 L CA -0.389 54.200 54.840 -0.418 0.000 0.816 193 L CB 1.802 43.381 42.059 -0.801 0.000 1.278 193 L HN 0.629 nan 8.230 nan 0.000 0.431 194 T N 1.166 115.610 114.554 -0.183 0.000 2.909 194 T HA 0.417 4.767 4.350 -0.001 0.000 0.299 194 T C 0.597 175.376 174.700 0.133 0.000 1.073 194 T CA -0.476 61.599 62.100 -0.041 0.000 0.999 194 T CB 1.475 70.297 68.868 -0.077 0.000 1.098 194 T HN 0.658 nan 8.240 nan 0.000 0.477 195 R N 1.757 122.357 120.500 0.167 0.000 2.317 195 R HA 0.266 4.606 4.340 -0.001 0.000 0.208 195 R C 0.239 176.669 176.300 0.218 0.000 0.914 195 R CA -0.043 56.200 56.100 0.239 0.000 1.060 195 R CB 0.294 30.710 30.300 0.193 0.000 1.015 195 R HN 0.372 nan 8.270 nan 0.000 0.498 196 V N 4.016 123.987 119.914 0.095 0.000 2.446 196 V HA 0.083 4.202 4.120 -0.001 0.000 0.276 196 V C -2.054 173.894 176.094 -0.244 0.000 1.030 196 V CA -1.643 60.639 62.300 -0.031 0.000 1.033 196 V CB 0.567 32.347 31.823 -0.072 0.000 0.993 196 V HN 0.000 nan 8.190 nan 0.000 0.477 197 P HA 0.048 nan 4.420 nan 0.000 0.262 197 P C -0.424 176.457 177.300 -0.700 0.000 1.182 197 P CA 0.168 62.862 63.100 -0.676 0.000 0.761 197 P CB 0.332 31.886 31.700 -0.244 0.000 0.795 198 Q N 4.864 124.056 119.800 -1.015 0.000 2.230 198 Q HA 0.208 4.548 4.340 -0.001 0.000 0.253 198 Q C -1.373 174.414 176.000 -0.355 0.000 0.919 198 Q CA -1.951 53.512 55.803 -0.566 0.000 0.908 198 Q CB 0.647 29.085 28.738 -0.500 0.000 1.245 198 Q HN 0.344 nan 8.270 nan 0.000 0.437 199 P HA -0.054 nan 4.420 nan 0.000 0.221 199 P C -0.020 177.217 177.300 -0.105 0.000 1.150 199 P CA 1.062 64.067 63.100 -0.158 0.000 0.800 199 P CB 0.528 32.144 31.700 -0.140 0.000 0.787 200 L N 0.095 121.244 121.223 -0.123 0.000 2.362 200 L HA 0.431 4.771 4.340 -0.001 0.000 0.275 200 L C -0.164 176.699 176.870 -0.011 0.000 0.998 200 L CA -1.059 53.755 54.840 -0.043 0.000 0.820 200 L CB 2.163 44.108 42.059 -0.190 0.000 1.270 200 L HN -0.257 nan 8.230 nan 0.000 0.415 201 I N 2.427 123.072 120.570 0.124 0.000 2.378 201 I HA 0.510 4.680 4.170 -0.001 0.000 0.291 201 I C 0.440 176.645 176.117 0.147 0.000 0.992 201 I CA -0.482 60.907 61.300 0.149 0.000 1.154 201 I CB 1.705 39.842 38.000 0.229 0.000 1.315 201 I HN 0.624 nan 8.210 nan 0.000 0.448 202 A N 4.585 127.355 122.820 -0.083 0.000 2.316 202 A HA 0.873 5.193 4.320 -0.001 0.000 0.284 202 A C 0.346 177.774 177.584 -0.260 0.000 1.115 202 A CA -0.043 51.820 52.037 -0.290 0.000 0.812 202 A CB 0.937 19.350 19.000 -0.980 0.000 1.064 202 A HN 0.918 nan 8.150 nan 0.000 0.489 203 G N -0.508 107.985 108.800 -0.512 0.000 2.721 203 G HA2 0.578 4.538 3.960 -0.001 0.000 0.296 203 G HA3 0.578 4.538 3.960 -0.001 0.000 0.296 203 G C -1.414 173.065 174.900 -0.702 0.000 1.383 203 G CA -0.564 44.238 45.100 -0.497 0.000 0.788 203 G HN 0.822 nan 8.290 nan 0.000 0.500 204 M N 0.314 119.864 119.600 -0.084 0.000 2.259 204 M HA 0.612 5.092 4.480 -0.001 0.000 0.304 204 M C -2.159 174.509 176.300 0.613 0.000 1.019 204 M CA -0.989 54.473 55.300 0.270 0.000 0.922 204 M CB 1.865 34.681 32.600 0.359 0.000 1.600 204 M HN 0.489 nan 8.290 nan 0.000 0.433 205 Y N 5.445 126.087 120.300 0.571 0.000 2.417 205 Y HA 0.623 5.172 4.550 -0.000 0.000 0.336 205 Y C -1.643 174.434 175.900 0.296 0.000 0.961 205 Y CA -0.918 57.452 58.100 0.450 0.000 1.215 205 Y CB 0.872 39.557 38.460 0.376 0.000 1.120 205 Y HN 0.701 nan 8.280 nan 0.000 0.499 206 L N 7.409 128.709 121.223 0.127 0.000 2.257 206 L HA 0.489 4.829 4.340 -0.001 0.000 0.290 206 L C -1.062 175.815 176.870 0.011 0.000 1.044 206 L CA -0.409 54.453 54.840 0.037 0.000 0.810 206 L CB 0.511 42.553 42.059 -0.028 0.000 1.193 206 L HN 0.633 nan 8.230 nan 0.000 0.425 207 M N 7.286 126.939 119.600 0.088 0.000 2.180 207 M HA 0.534 5.014 4.480 -0.001 0.000 0.350 207 M C -0.674 175.643 176.300 0.029 0.000 1.125 207 M CA -0.128 55.246 55.300 0.123 0.000 1.031 207 M CB 1.404 34.130 32.600 0.210 0.000 1.623 207 M HN 0.564 nan 8.290 nan 0.000 0.451 208 M N 0.902 120.523 119.600 0.034 0.000 2.501 208 M HA 0.539 5.018 4.480 -0.001 0.000 0.293 208 M C -0.720 175.608 176.300 0.046 0.000 1.192 208 M CA -0.780 54.535 55.300 0.025 0.000 0.886 208 M CB 2.172 34.774 32.600 0.004 0.000 1.710 208 M HN 0.480 nan 8.290 nan 0.000 0.457 209 S N 0.573 116.307 115.700 0.057 0.000 2.508 209 S HA 0.584 5.053 4.470 -0.001 0.000 0.284 209 S C -0.029 174.590 174.600 0.030 0.000 1.192 209 S CA -0.556 57.675 58.200 0.052 0.000 1.070 209 S CB 1.584 64.836 63.200 0.088 0.000 1.004 209 S HN 0.630 nan 8.310 nan 0.000 0.493 210 V N 2.950 122.871 119.914 0.011 0.000 3.359 210 V HA 0.405 4.525 4.120 -0.001 0.000 0.245 210 V C -0.891 175.196 176.094 -0.012 0.000 1.247 210 V CA 0.316 62.618 62.300 0.004 0.000 1.145 210 V CB 0.227 32.054 31.823 0.007 0.000 0.906 210 V HN 0.909 nan 8.190 nan 0.000 0.464 211 D N 0.264 120.649 120.400 -0.025 0.000 2.819 211 D HA 0.036 4.676 4.640 -0.001 0.000 0.116 211 D C -0.156 176.105 176.300 -0.065 0.000 0.919 211 D CA 0.245 54.214 54.000 -0.051 0.000 1.623 211 D CB 0.316 41.085 40.800 -0.052 0.000 2.576 211 D HN 0.406 nan 8.370 nan 0.000 0.827 212 T N -1.744 112.760 114.554 -0.084 0.000 2.802 212 T HA 0.514 4.864 4.350 -0.001 0.000 0.305 212 T C 0.488 175.095 174.700 -0.155 0.000 1.053 212 T CA -0.584 61.452 62.100 -0.107 0.000 1.058 212 T CB 1.951 70.758 68.868 -0.102 0.000 0.988 212 T HN 0.166 nan 8.240 nan 0.000 0.539 213 V N 1.007 120.832 119.914 -0.149 0.000 2.914 213 V HA 0.547 4.667 4.120 -0.001 0.000 0.314 213 V C -0.644 175.336 176.094 -0.191 0.000 1.084 213 V CA -1.452 60.743 62.300 -0.174 0.000 0.963 213 V CB 1.825 33.577 31.823 -0.119 0.000 1.025 213 V HN 0.920 nan 8.190 nan 0.000 0.432 214 I N 6.747 127.173 120.570 -0.240 0.000 2.241 214 I HA 0.295 4.465 4.170 -0.001 0.000 0.294 214 I C -1.990 174.048 176.117 -0.132 0.000 1.145 214 I CA -1.493 59.680 61.300 -0.213 0.000 1.261 214 I CB 0.531 38.324 38.000 -0.344 0.000 1.475 214 I HN 0.516 nan 8.210 nan 0.000 0.533 215 P HA 0.011 nan 4.420 nan 0.000 0.266 215 P C -2.387 174.885 177.300 -0.048 0.000 1.186 215 P CA -0.644 62.420 63.100 -0.061 0.000 0.767 215 P CB -0.323 31.351 31.700 -0.044 0.000 0.820 216 P HA 0.144 nan 4.420 nan 0.000 0.263 216 P C 0.541 177.832 177.300 -0.016 0.000 1.195 216 P CA 1.093 64.177 63.100 -0.025 0.000 0.762 216 P CB 0.110 31.797 31.700 -0.022 0.000 0.799 217 G N 1.490 110.285 108.800 -0.009 0.000 2.325 217 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.248 217 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.248 217 G C -0.435 174.464 174.900 -0.001 0.000 1.108 217 G CA -0.555 44.543 45.100 -0.003 0.000 0.881 217 G HN 0.468 nan 8.290 nan 0.000 0.494 218 E N -0.341 119.860 120.200 0.002 0.000 2.246 218 E HA 0.301 4.651 4.350 -0.001 0.000 0.266 218 E C 1.061 177.677 176.600 0.026 0.000 0.880 218 E CA -0.677 55.728 56.400 0.008 0.000 0.762 218 E CB 1.291 30.990 29.700 -0.002 0.000 1.180 218 E HN 0.564 nan 8.360 nan 0.000 0.416 219 K N 0.002 120.420 120.400 0.030 0.000 2.242 219 K HA 0.231 4.551 4.320 -0.001 0.000 0.200 219 K C 0.591 177.225 176.600 0.057 0.000 1.050 219 K CA 0.251 56.563 56.287 0.042 0.000 0.981 219 K CB 0.653 33.171 32.500 0.031 0.000 0.795 219 K HN 0.080 nan 8.250 nan 0.000 0.477 220 V N 2.142 122.086 119.914 0.051 0.000 2.623 220 V HA 0.339 4.459 4.120 -0.001 0.000 0.304 220 V C -1.120 175.015 176.094 0.068 0.000 1.054 220 V CA -0.954 61.385 62.300 0.064 0.000 0.882 220 V CB 2.116 33.965 31.823 0.042 0.000 1.002 220 V HN -0.038 nan 8.190 nan 0.000 0.424 221 V N 3.985 123.967 119.914 0.114 0.000 2.709 221 V HA 0.550 4.670 4.120 -0.001 0.000 0.308 221 V C -0.710 175.485 176.094 0.170 0.000 1.062 221 V CA -0.837 61.530 62.300 0.111 0.000 0.901 221 V CB 2.470 34.338 31.823 0.076 0.000 1.003 221 V HN 0.862 nan 8.190 nan 0.000 0.425 222 N N 3.065 121.826 118.700 0.101 0.000 2.419 222 N HA 0.652 5.392 4.740 -0.001 0.000 0.277 222 N C -0.292 175.267 175.510 0.082 0.000 1.006 222 N CA -0.218 52.885 53.050 0.088 0.000 0.923 222 N CB 2.181 40.685 38.487 0.028 0.000 1.140 222 N HN 0.854 nan 8.380 nan 0.000 0.488 223 A N 1.988 124.896 122.820 0.147 0.000 2.249 223 A HA 0.417 4.737 4.320 -0.001 0.000 0.314 223 A C -0.601 176.971 177.584 -0.018 0.000 1.290 223 A CA -0.665 51.426 52.037 0.092 0.000 0.893 223 A CB 0.456 19.611 19.000 0.259 0.000 1.165 223 A HN 0.455 nan 8.150 nan 0.000 0.530 224 D N 1.604 121.896 120.400 -0.181 0.000 2.185 224 D HA 0.658 5.298 4.640 -0.001 0.000 0.247 224 D C -0.477 175.705 176.300 -0.197 0.000 1.027 224 D CA 0.247 53.997 54.000 -0.416 0.000 0.861 224 D CB 1.710 41.828 40.800 -1.136 0.000 1.202 224 D HN 0.433 nan 8.370 nan 0.000 0.453 225 I N 0.792 121.361 120.570 -0.002 0.000 2.582 225 I HA 0.403 4.573 4.170 -0.001 0.000 0.292 225 I C -0.567 175.720 176.117 0.283 0.000 1.066 225 I CA -0.665 60.708 61.300 0.121 0.000 1.053 225 I CB 2.038 40.123 38.000 0.142 0.000 1.241 225 I HN 0.301 nan 8.210 nan 0.000 0.421 226 S N 3.769 119.608 115.700 0.232 0.000 2.543 226 S HA 0.716 5.185 4.470 -0.001 0.000 0.273 226 S C -1.222 173.464 174.600 0.143 0.000 1.152 226 S CA -0.709 57.627 58.200 0.228 0.000 0.910 226 S CB 1.510 64.893 63.200 0.304 0.000 1.105 226 S HN 0.640 nan 8.310 nan 0.000 0.465 227 c N 1.904 120.578 118.600 0.123 0.000 2.802 227 c HA 0.621 5.190 4.570 -0.001 0.000 0.307 227 c C -0.049 174.074 174.090 0.053 0.000 1.222 227 c CA -0.657 55.733 56.329 0.102 0.000 1.580 227 c CB 1.926 44.544 42.510 0.179 0.000 2.119 227 c HN 1.014 nan 8.230 nan 0.000 0.479 228 Q N 0.442 120.249 119.800 0.012 0.000 2.354 228 Q HA 0.308 4.648 4.340 -0.001 0.000 0.244 228 Q C -1.335 174.653 176.000 -0.020 0.000 0.969 228 Q CA 0.064 55.848 55.803 -0.032 0.000 0.885 228 Q CB 1.008 29.696 28.738 -0.083 0.000 1.241 228 Q HN 0.705 nan 8.270 nan 0.000 0.461 229 Y N 0.855 121.034 120.300 -0.202 0.000 2.341 229 Y HA 0.255 4.805 4.550 -0.001 0.000 0.337 229 Y C -0.124 175.493 175.900 -0.471 0.000 1.014 229 Y CA -0.138 57.816 58.100 -0.244 0.000 1.111 229 Y CB 0.914 39.235 38.460 -0.232 0.000 1.194 229 Y HN 0.509 nan 8.280 nan 0.000 0.462 230 K N 5.888 125.710 120.400 -0.963 0.000 2.788 230 K HA 0.198 4.518 4.320 -0.001 0.000 0.190 230 K C -0.920 175.200 176.600 -0.802 0.000 1.143 230 K CA -0.155 55.379 56.287 -1.256 0.000 1.099 230 K CB 0.526 32.457 32.500 -0.948 0.000 0.767 230 K HN 0.580 nan 8.250 nan 0.000 0.466 231 M N -0.210 118.898 119.600 -0.819 0.000 2.823 231 M HA 0.348 4.828 4.480 -0.001 0.000 0.282 231 M C 0.411 176.691 176.300 -0.032 0.000 1.177 231 M CA -0.871 54.216 55.300 -0.354 0.000 0.871 231 M CB -0.154 32.188 32.600 -0.431 0.000 1.595 231 M HN -0.087 nan 8.290 nan 0.000 0.524 232 Y N 0.539 120.862 120.300 0.039 0.000 2.511 232 Y HA 0.109 4.659 4.550 -0.000 0.000 0.347 232 Y C -1.629 174.365 175.900 0.157 0.000 1.257 232 Y CA -0.655 57.472 58.100 0.044 0.000 1.469 232 Y CB -0.547 37.861 38.460 -0.087 0.000 1.353 232 Y HN 0.352 nan 8.280 nan 0.000 0.617 233 P HA -0.013 nan 4.420 nan 0.000 0.266 233 P C -0.730 176.484 177.300 -0.144 0.000 1.195 233 P CA 0.289 63.383 63.100 -0.009 0.000 0.768 233 P CB 0.279 31.970 31.700 -0.015 0.000 0.838 234 M N 1.655 120.994 119.600 -0.435 0.000 2.602 234 M HA 0.554 5.033 4.480 -0.001 0.000 0.312 234 M C -1.043 174.804 176.300 -0.754 0.000 1.181 234 M CA -0.320 54.694 55.300 -0.476 0.000 0.910 234 M CB 2.306 34.607 32.600 -0.498 0.000 1.723 234 M HN 0.217 nan 8.290 nan 0.000 0.459 235 H N 1.722 120.678 119.070 -0.189 0.000 2.800 235 H HA 0.445 5.001 4.556 -0.001 0.000 0.322 235 H C -1.208 173.978 175.328 -0.236 0.000 0.979 235 H CA -0.649 55.212 56.048 -0.312 0.000 1.277 235 H CB 1.797 31.213 29.762 -0.577 0.000 1.484 235 H HN 0.582 nan 8.280 nan 0.000 0.512 236 V N 5.671 125.591 119.914 0.009 0.000 2.488 236 V HA -0.005 4.114 4.120 -0.001 0.000 0.277 236 V C 0.789 176.999 176.094 0.194 0.000 1.046 236 V CA 0.168 62.526 62.300 0.097 0.000 0.986 236 V CB -0.075 31.766 31.823 0.030 0.000 0.989 236 V HN 0.762 nan 8.190 nan 0.000 0.475 237 F N 2.481 122.498 119.950 0.113 0.000 2.817 237 F HA 0.874 5.401 4.527 -0.001 0.000 0.333 237 F C 0.352 176.273 175.800 0.201 0.000 1.085 237 F CA 0.074 58.170 58.000 0.160 0.000 1.170 237 F CB 0.226 39.358 39.000 0.220 0.000 1.066 237 F HN 0.467 nan 8.300 nan 0.000 0.564 238 A N 0.539 123.180 122.820 -0.298 0.000 2.599 238 A HA 0.751 5.070 4.320 -0.001 0.000 0.290 238 A C -1.985 175.748 177.584 0.250 0.000 1.101 238 A CA -0.558 51.461 52.037 -0.030 0.000 0.674 238 A CB 1.139 19.999 19.000 -0.233 0.000 1.277 238 A HN 0.612 nan 8.150 nan 0.000 0.419 239 Y N -1.348 119.137 120.300 0.309 0.000 2.638 239 Y HA 0.882 5.432 4.550 -0.000 0.000 0.335 239 Y C -0.859 175.174 175.900 0.223 0.000 1.155 239 Y CA -1.006 57.301 58.100 0.345 0.000 1.046 239 Y CB 1.200 39.774 38.460 0.189 0.000 1.303 239 Y HN 0.961 nan 8.280 nan 0.000 0.460 240 R N 1.873 122.403 120.500 0.050 0.000 2.651 240 R HA 0.798 5.138 4.340 -0.001 0.000 0.278 240 R C -1.918 174.494 176.300 0.187 0.000 1.010 240 R CA -0.919 55.050 56.100 -0.217 0.000 0.896 240 R CB 2.522 32.201 30.300 -1.035 0.000 1.211 240 R HN 1.073 nan 8.270 nan 0.000 0.456 241 V N 0.182 120.208 119.914 0.187 0.000 2.864 241 V HA 0.714 4.834 4.120 -0.001 0.000 0.314 241 V C -1.362 174.883 176.094 0.251 0.000 1.073 241 V CA -0.672 61.766 62.300 0.231 0.000 0.956 241 V CB 1.750 33.676 31.823 0.170 0.000 1.023 241 V HN 0.983 nan 8.190 nan 0.000 0.435 242 H N 1.602 120.739 119.070 0.111 0.000 3.083 242 H HA 0.720 5.276 4.556 -0.001 0.000 0.339 242 H C -0.448 174.876 175.328 -0.007 0.000 1.020 242 H CA 0.608 56.698 56.048 0.070 0.000 1.360 242 H CB 1.800 31.660 29.762 0.163 0.000 1.811 242 H HN 1.320 nan 8.280 nan 0.000 0.493 243 T N 0.528 114.802 114.554 -0.466 0.000 2.831 243 T HA 0.377 4.727 4.350 -0.001 0.000 0.287 243 T C -0.047 174.248 174.700 -0.675 0.000 1.070 243 T CA -0.494 61.338 62.100 -0.447 0.000 1.010 243 T CB 1.941 70.765 68.868 -0.073 0.000 1.264 243 T HN 0.785 nan 8.240 nan 0.000 0.532 244 H N -2.304 116.721 119.070 -0.076 0.000 2.735 244 H HA 0.307 4.863 4.556 -0.001 0.000 0.250 244 H C 0.230 175.584 175.328 0.043 0.000 0.948 244 H CA -0.279 55.747 56.048 -0.036 0.000 1.137 244 H CB 0.107 29.862 29.762 -0.013 0.000 1.440 244 H HN 0.704 nan 8.280 nan 0.000 0.444 245 H N 2.435 121.641 119.070 0.227 0.000 2.732 245 H HA 0.050 4.605 4.556 -0.001 0.000 0.351 245 H C 0.189 175.694 175.328 0.295 0.000 1.090 245 H CA -0.356 55.824 56.048 0.220 0.000 1.431 245 H CB 0.489 30.315 29.762 0.107 0.000 1.447 245 H HN 0.123 nan 8.280 nan 0.000 0.582 246 L N 5.198 126.147 121.223 -0.456 0.000 2.865 246 L HA -0.023 4.316 4.340 -0.001 0.000 0.283 246 L C 0.929 177.875 176.870 0.126 0.000 1.101 246 L CA 0.990 55.755 54.840 -0.125 0.000 1.061 246 L CB -1.154 40.792 42.059 -0.189 0.000 1.437 246 L HN 0.817 nan 8.230 nan 0.000 0.460 247 G N 3.127 111.931 108.800 0.007 0.000 2.415 247 G HA2 0.200 4.160 3.960 -0.001 0.000 0.269 247 G HA3 0.200 4.160 3.960 -0.001 0.000 0.269 247 G C 0.608 175.432 174.900 -0.126 0.000 1.209 247 G CA -0.397 44.569 45.100 -0.222 0.000 0.835 247 G HN 0.698 nan 8.290 nan 0.000 0.534 248 K N 0.480 120.788 120.400 -0.152 0.000 2.240 248 K HA 0.404 4.724 4.320 -0.001 0.000 0.202 248 K C 0.183 176.728 176.600 -0.091 0.000 1.053 248 K CA 0.246 56.481 56.287 -0.086 0.000 0.973 248 K CB 0.462 32.926 32.500 -0.061 0.000 0.924 248 K HN 0.389 nan 8.250 nan 0.000 0.477 249 V N 0.697 120.536 119.914 -0.126 0.000 3.023 249 V HA 0.398 4.518 4.120 -0.001 0.000 0.294 249 V C -2.052 173.973 176.094 -0.114 0.000 1.324 249 V CA -0.815 61.428 62.300 -0.095 0.000 0.979 249 V CB 2.143 33.930 31.823 -0.060 0.000 1.093 249 V HN -0.162 nan 8.190 nan 0.000 0.434 250 V N 5.103 124.970 119.914 -0.079 0.000 2.588 250 V HA 0.803 4.923 4.120 -0.001 0.000 0.304 250 V C -0.140 175.937 176.094 -0.028 0.000 1.042 250 V CA -0.272 61.998 62.300 -0.049 0.000 0.877 250 V CB 2.144 33.946 31.823 -0.035 0.000 0.996 250 V HN 0.968 nan 8.190 nan 0.000 0.425 251 S N 2.122 117.823 115.700 0.002 0.000 2.548 251 S HA 0.877 5.347 4.470 -0.001 0.000 0.286 251 S C 0.010 174.598 174.600 -0.020 0.000 1.098 251 S CA -0.611 57.548 58.200 -0.069 0.000 0.930 251 S CB 2.117 65.337 63.200 0.033 0.000 1.070 251 S HN 1.122 nan 8.310 nan 0.000 0.480 252 G N 0.936 109.609 108.800 -0.211 0.000 2.524 252 G HA2 0.726 4.686 3.960 -0.001 0.000 0.310 252 G HA3 0.726 4.686 3.960 -0.001 0.000 0.310 252 G C -2.020 172.689 174.900 -0.319 0.000 1.279 252 G CA -0.454 44.585 45.100 -0.101 0.000 0.974 252 G HN 0.502 nan 8.290 nan 0.000 0.484 253 Y N -0.313 120.001 120.300 0.023 0.000 2.553 253 Y HA 0.577 5.127 4.550 -0.000 0.000 0.347 253 Y C 0.281 176.114 175.900 -0.112 0.000 1.019 253 Y CA -1.040 57.070 58.100 0.017 0.000 1.032 253 Y CB 2.397 41.002 38.460 0.241 0.000 1.284 253 Y HN 0.560 nan 8.280 nan 0.000 0.466 254 R N 1.761 122.273 120.500 0.020 0.000 2.312 254 R HA 0.745 5.085 4.340 -0.001 0.000 0.311 254 R C -1.907 174.274 176.300 -0.198 0.000 1.004 254 R CA -0.490 55.532 56.100 -0.131 0.000 0.902 254 R CB 0.909 31.117 30.300 -0.152 0.000 1.073 254 R HN 0.567 nan 8.270 nan 0.000 0.457 255 V N 5.449 125.144 119.914 -0.365 0.000 2.409 255 V HA 0.483 4.602 4.120 -0.001 0.000 0.291 255 V C -0.252 175.645 176.094 -0.328 0.000 1.020 255 V CA -0.753 61.231 62.300 -0.526 0.000 0.848 255 V CB 1.440 32.678 31.823 -0.975 0.000 0.990 255 V HN 0.754 nan 8.190 nan 0.000 0.430 256 R N 4.139 124.500 120.500 -0.231 0.000 2.532 256 R HA 0.391 4.731 4.340 -0.001 0.000 0.297 256 R C -0.258 175.975 176.300 -0.112 0.000 0.984 256 R CA -0.543 55.470 56.100 -0.145 0.000 0.884 256 R CB 0.869 31.108 30.300 -0.101 0.000 1.182 256 R HN 0.768 nan 8.270 nan 0.000 0.442 257 N N 3.113 121.757 118.700 -0.094 0.000 2.699 257 N HA -0.220 4.520 4.740 -0.001 0.000 0.256 257 N C 0.616 176.086 175.510 -0.066 0.000 0.993 257 N CA 1.720 54.731 53.050 -0.065 0.000 0.759 257 N CB -1.017 37.447 38.487 -0.039 0.000 0.906 257 N HN 1.105 nan 8.380 nan 0.000 0.541 258 G N -1.432 107.302 108.800 -0.110 0.000 2.189 258 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.267 258 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.267 258 G C -0.145 174.736 174.900 -0.032 0.000 0.975 258 G CA 0.578 45.628 45.100 -0.083 0.000 0.644 258 G HN 0.487 nan 8.290 nan 0.000 0.537 259 Q N -0.598 119.169 119.800 -0.054 0.000 2.290 259 Q HA 0.471 4.811 4.340 -0.001 0.000 0.259 259 Q C -0.570 175.434 176.000 0.006 0.000 0.941 259 Q CA -0.494 55.339 55.803 0.049 0.000 0.912 259 Q CB 0.995 29.749 28.738 0.027 0.000 1.244 259 Q HN 0.388 nan 8.270 nan 0.000 0.441 260 W N 1.562 122.804 121.300 -0.097 0.000 2.351 260 W HA 0.315 4.975 4.660 -0.000 0.000 0.311 260 W C 0.148 176.696 176.519 0.048 0.000 1.168 260 W CA -0.266 57.025 57.345 -0.090 0.000 1.200 260 W CB 1.118 30.399 29.460 -0.298 0.000 1.221 260 W HN 0.222 nan 8.180 nan 0.000 0.519 261 T N 4.828 119.569 114.554 0.312 0.000 2.815 261 T HA 0.260 4.610 4.350 -0.001 0.000 0.289 261 T C -0.709 174.133 174.700 0.236 0.000 1.000 261 T CA -0.709 61.528 62.100 0.229 0.000 0.958 261 T CB 0.687 69.609 68.868 0.090 0.000 0.944 261 T HN 0.201 nan 8.240 nan 0.000 0.442 262 L N 4.993 126.305 121.223 0.148 0.000 2.559 262 L HA 0.237 4.576 4.340 -0.001 0.000 0.274 262 L C 0.891 177.631 176.870 -0.217 0.000 1.205 262 L CA 0.604 55.291 54.840 -0.255 0.000 0.907 262 L CB -0.128 41.806 42.059 -0.209 0.000 1.153 262 L HN 0.719 nan 8.230 nan 0.000 0.490 263 I N 3.360 123.725 120.570 -0.341 0.000 2.364 263 I HA 0.248 4.417 4.170 -0.001 0.000 0.241 263 I C 1.138 176.963 176.117 -0.486 0.000 1.082 263 I CA 0.838 61.965 61.300 -0.288 0.000 1.401 263 I CB -0.243 37.613 38.000 -0.241 0.000 1.126 263 I HN 0.765 nan 8.210 nan 0.000 0.429 264 G N 0.758 109.101 108.800 -0.760 0.000 2.579 264 G HA2 0.598 4.557 3.960 -0.001 0.000 0.292 264 G HA3 0.598 4.557 3.960 -0.001 0.000 0.292 264 G C -1.561 172.884 174.900 -0.759 0.000 1.484 264 G CA -0.792 43.642 45.100 -1.110 0.000 0.813 264 G HN 0.239 nan 8.290 nan 0.000 0.515 265 R N -0.146 120.102 120.500 -0.420 0.000 2.604 265 R HA 0.839 5.179 4.340 -0.001 0.000 0.281 265 R C -1.389 174.869 176.300 -0.070 0.000 1.020 265 R CA -1.035 54.947 56.100 -0.197 0.000 0.899 265 R CB 2.388 32.588 30.300 -0.167 0.000 1.205 265 R HN 0.500 nan 8.270 nan 0.000 0.450 266 Q N 1.043 120.819 119.800 -0.041 0.000 2.482 266 Q HA 0.288 4.627 4.340 -0.001 0.000 0.286 266 Q C -1.711 174.253 176.000 -0.061 0.000 1.007 266 Q CA -0.790 54.961 55.803 -0.086 0.000 0.801 266 Q CB 2.221 30.884 28.738 -0.126 0.000 1.455 266 Q HN 0.671 nan 8.270 nan 0.000 0.398 267 N N 2.366 121.024 118.700 -0.069 0.000 2.470 267 N HA 0.178 4.917 4.740 -0.001 0.000 0.268 267 N C -1.892 173.606 175.510 -0.020 0.000 1.136 267 N CA -1.289 51.732 53.050 -0.047 0.000 0.961 267 N CB 1.205 39.669 38.487 -0.038 0.000 1.067 267 N HN 0.420 nan 8.380 nan 0.000 0.468 268 P HA -0.036 nan 4.420 nan 0.000 0.233 268 P C 0.426 177.740 177.300 0.023 0.000 1.167 268 P CA 0.812 63.910 63.100 -0.003 0.000 0.770 268 P CB 0.486 32.147 31.700 -0.064 0.000 0.837 269 Q N -0.002 119.805 119.800 0.012 0.000 2.482 269 Q HA 0.084 4.424 4.340 -0.001 0.000 0.209 269 Q C 1.080 177.116 176.000 0.059 0.000 0.961 269 Q CA 0.407 56.229 55.803 0.032 0.000 0.945 269 Q CB -0.621 28.123 28.738 0.011 0.000 1.012 269 Q HN 0.402 nan 8.270 nan 0.000 0.515 270 L N -3.506 117.760 121.223 0.071 0.000 2.260 270 L HA 0.705 5.044 4.340 -0.001 0.000 0.265 270 L C -2.462 174.490 176.870 0.138 0.000 1.015 270 L CA -2.664 52.230 54.840 0.090 0.000 0.826 270 L CB -0.523 41.575 42.059 0.064 0.000 1.373 270 L HN -0.383 nan 8.230 nan 0.000 0.450 271 P HA -0.071 nan 4.420 nan 0.000 0.252 271 P C -0.972 176.410 177.300 0.138 0.000 1.136 271 P CA 0.732 63.889 63.100 0.095 0.000 0.778 271 P CB -0.104 31.546 31.700 -0.083 0.000 0.722 272 Q N 1.992 121.920 119.800 0.213 0.000 2.945 272 Q HA 0.365 4.705 4.340 -0.001 0.000 0.323 272 Q C 0.683 176.592 176.000 -0.152 0.000 1.188 272 Q CA -0.433 55.386 55.803 0.027 0.000 0.929 272 Q CB 0.105 28.846 28.738 0.004 0.000 1.531 272 Q HN 0.441 nan 8.270 nan 0.000 0.444 273 A N 0.468 123.151 122.820 -0.228 0.000 2.388 273 A HA 0.589 4.909 4.320 -0.001 0.000 0.280 273 A C -0.612 176.580 177.584 -0.654 0.000 1.377 273 A CA -0.500 51.286 52.037 -0.418 0.000 0.863 273 A CB 0.424 19.178 19.000 -0.409 0.000 1.416 273 A HN 0.382 nan 8.150 nan 0.000 0.517 274 F N -0.289 119.374 119.950 -0.478 0.000 2.410 274 F HA 0.448 4.975 4.527 -0.001 0.000 0.349 274 F C -0.607 174.853 175.800 -0.567 0.000 1.117 274 F CA 0.481 58.226 58.000 -0.425 0.000 1.104 274 F CB 0.823 39.654 39.000 -0.282 0.000 1.122 274 F HN 0.329 nan 8.300 nan 0.000 0.483 275 Y N 4.487 124.575 120.300 -0.354 0.000 2.308 275 Y HA 0.330 4.880 4.550 -0.000 0.000 0.329 275 Y C -1.986 173.787 175.900 -0.212 0.000 1.111 275 Y CA -2.639 55.249 58.100 -0.354 0.000 1.179 275 Y CB 0.550 38.654 38.460 -0.593 0.000 1.201 275 Y HN 0.357 nan 8.280 nan 0.000 0.483 276 P HA 0.075 nan 4.420 nan 0.000 0.275 276 P C -0.707 176.738 177.300 0.242 0.000 1.228 276 P CA -0.168 63.035 63.100 0.171 0.000 0.786 276 P CB 1.469 33.257 31.700 0.148 0.000 0.927 277 V N 3.727 123.802 119.914 0.268 0.000 2.488 277 V HA -0.006 4.114 4.120 -0.001 0.000 0.277 277 V C 2.186 178.356 176.094 0.127 0.000 1.046 277 V CA 0.255 62.699 62.300 0.240 0.000 0.986 277 V CB 0.134 32.093 31.823 0.227 0.000 0.989 277 V HN 0.715 nan 8.190 nan 0.000 0.475 278 E N 3.481 123.713 120.200 0.054 0.000 2.068 278 E HA -0.204 4.146 4.350 -0.001 0.000 0.207 278 E C 0.176 176.571 176.600 -0.342 0.000 1.032 278 E CA 1.555 57.876 56.400 -0.132 0.000 0.839 278 E CB 0.122 29.763 29.700 -0.099 0.000 0.758 278 E HN 0.760 nan 8.360 nan 0.000 0.457 279 H N -0.712 118.423 119.070 0.108 0.000 2.782 279 H HA 0.299 4.855 4.556 -0.001 0.000 0.347 279 H C -2.403 172.995 175.328 0.117 0.000 1.038 279 H CA -2.213 53.898 56.048 0.105 0.000 1.255 279 H CB 1.450 31.258 29.762 0.076 0.000 1.623 279 H HN 0.071 nan 8.280 nan 0.000 0.525 280 P HA -0.023 nan 4.420 nan 0.000 0.266 280 P C -0.241 177.158 177.300 0.165 0.000 1.195 280 P CA -0.112 63.118 63.100 0.217 0.000 0.768 280 P CB 0.790 32.639 31.700 0.248 0.000 0.838 281 V N 4.361 124.342 119.914 0.112 0.000 2.370 281 V HA 0.165 4.285 4.120 -0.001 0.000 0.279 281 V C 0.294 176.393 176.094 0.008 0.000 1.029 281 V CA -0.533 61.798 62.300 0.051 0.000 0.870 281 V CB 1.178 33.001 31.823 0.001 0.000 0.984 281 V HN 0.619 nan 8.190 nan 0.000 0.451 282 D N 5.016 125.430 120.400 0.024 0.000 2.256 282 D HA 0.366 5.005 4.640 -0.001 0.000 0.250 282 D C -0.643 175.522 176.300 -0.225 0.000 1.093 282 D CA -0.273 53.690 54.000 -0.062 0.000 0.882 282 D CB 2.292 43.148 40.800 0.092 0.000 1.185 282 D HN 0.208 nan 8.370 nan 0.000 0.437 283 V N 1.904 121.562 119.914 -0.428 0.000 2.487 283 V HA 0.498 4.618 4.120 -0.001 0.000 0.298 283 V C 0.346 176.062 176.094 -0.631 0.000 1.028 283 V CA -0.553 61.406 62.300 -0.569 0.000 0.860 283 V CB 1.530 32.859 31.823 -0.824 0.000 0.991 283 V HN 0.916 nan 8.190 nan 0.000 0.427 284 T N 0.959 115.298 114.554 -0.358 0.000 2.901 284 T HA 0.656 5.006 4.350 -0.001 0.000 0.293 284 T C -0.430 174.365 174.700 0.158 0.000 1.084 284 T CA -0.707 61.357 62.100 -0.060 0.000 1.008 284 T CB 1.391 70.254 68.868 -0.009 0.000 1.170 284 T HN 0.259 nan 8.240 nan 0.000 0.509 285 F N 1.870 121.897 119.950 0.128 0.000 2.439 285 F HA 0.268 4.794 4.527 -0.001 0.000 0.417 285 F C 1.654 177.453 175.800 -0.002 0.000 0.957 285 F CA 2.023 60.047 58.000 0.040 0.000 1.146 285 F CB -0.564 38.380 39.000 -0.093 0.000 0.911 285 F HN 1.236 nan 8.300 nan 0.000 0.531 286 G N 2.979 111.837 108.800 0.098 0.000 2.254 286 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.225 286 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.225 286 G C 0.055 174.945 174.900 -0.017 0.000 1.003 286 G CA -0.062 45.085 45.100 0.078 0.000 0.622 286 G HN 0.604 nan 8.290 nan 0.000 0.507 287 D N 0.547 120.928 120.400 -0.032 0.000 2.357 287 D HA 0.560 5.200 4.640 -0.001 0.000 0.242 287 D C 0.801 177.035 176.300 -0.109 0.000 1.153 287 D CA 0.268 54.205 54.000 -0.105 0.000 0.918 287 D CB 0.905 41.600 40.800 -0.174 0.000 1.181 287 D HN 0.371 nan 8.370 nan 0.000 0.435 288 I N 1.140 121.604 120.570 -0.177 0.000 2.433 288 I HA 0.219 4.389 4.170 -0.001 0.000 0.292 288 I C -0.245 175.748 176.117 -0.207 0.000 1.001 288 I CA -0.802 60.398 61.300 -0.168 0.000 1.119 288 I CB 1.407 39.276 38.000 -0.220 0.000 1.289 288 I HN 0.006 nan 8.210 nan 0.000 0.438 289 L N 5.804 126.941 121.223 -0.144 0.000 2.305 289 L HA 0.674 5.013 4.340 -0.001 0.000 0.281 289 L C 0.141 176.995 176.870 -0.027 0.000 1.085 289 L CA -0.136 54.620 54.840 -0.141 0.000 0.813 289 L CB 1.192 43.117 42.059 -0.223 0.000 1.157 289 L HN 0.696 nan 8.230 nan 0.000 0.436 290 A N 3.071 125.902 122.820 0.019 0.000 2.475 290 A HA 0.952 5.272 4.320 -0.001 0.000 0.301 290 A C -1.078 176.718 177.584 0.354 0.000 1.059 290 A CA -0.374 51.774 52.037 0.186 0.000 0.710 290 A CB 1.896 20.861 19.000 -0.057 0.000 1.288 290 A HN 0.751 nan 8.150 nan 0.000 0.408 291 A N 1.172 124.275 122.820 0.472 0.000 2.539 291 A HA 0.890 5.209 4.320 -0.001 0.000 0.296 291 A C -0.580 177.270 177.584 0.442 0.000 1.073 291 A CA -0.618 51.660 52.037 0.402 0.000 0.700 291 A CB 1.421 20.563 19.000 0.236 0.000 1.296 291 A HN 1.167 nan 8.150 nan 0.000 0.405 292 R N 0.983 121.689 120.500 0.343 0.000 2.532 292 R HA 0.612 4.951 4.340 -0.001 0.000 0.297 292 R C -1.702 174.654 176.300 0.093 0.000 0.984 292 R CA -0.310 55.925 56.100 0.224 0.000 0.884 292 R CB 1.300 31.762 30.300 0.269 0.000 1.182 292 R HN 0.772 nan 8.270 nan 0.000 0.442 293 c N 4.247 122.864 118.600 0.028 0.000 2.295 293 c HA 0.495 5.065 4.570 -0.001 0.000 0.331 293 c C -0.077 173.907 174.090 -0.177 0.000 1.280 293 c CA -0.766 55.483 56.329 -0.133 0.000 1.746 293 c CB 0.860 43.283 42.510 -0.144 0.000 2.328 293 c HN 0.508 nan 8.230 nan 0.000 0.521 294 V N 4.179 123.940 119.914 -0.256 0.000 2.370 294 V HA 0.457 4.577 4.120 -0.001 0.000 0.279 294 V C -0.363 175.557 176.094 -0.290 0.000 1.029 294 V CA -0.067 62.138 62.300 -0.159 0.000 0.870 294 V CB 0.478 32.259 31.823 -0.070 0.000 0.984 294 V HN 0.704 nan 8.190 nan 0.000 0.451 295 F N 2.062 122.036 119.950 0.040 0.000 2.507 295 F HA 0.630 5.156 4.527 -0.001 0.000 0.327 295 F C 0.631 176.480 175.800 0.082 0.000 1.068 295 F CA -0.411 57.638 58.000 0.082 0.000 0.965 295 F CB 2.177 41.225 39.000 0.081 0.000 1.192 295 F HN 0.389 nan 8.300 nan 0.000 0.476 296 T N 0.458 115.213 114.554 0.336 0.000 2.940 296 T HA 0.517 4.866 4.350 -0.001 0.000 0.288 296 T C 0.829 175.703 174.700 0.290 0.000 1.033 296 T CA -0.136 62.099 62.100 0.225 0.000 1.033 296 T CB 1.378 70.328 68.868 0.137 0.000 1.079 296 T HN 0.715 nan 8.240 nan 0.000 0.496 297 G N 2.078 110.984 108.800 0.177 0.000 2.699 297 G HA2 0.275 4.234 3.960 -0.001 0.000 0.214 297 G HA3 0.275 4.234 3.960 -0.001 0.000 0.214 297 G C 0.114 175.131 174.900 0.196 0.000 1.350 297 G CA 0.950 46.148 45.100 0.163 0.000 0.873 297 G HN 0.867 nan 8.290 nan 0.000 0.570 314 I N 1.433 121.997 120.570 -0.009 0.000 2.371 314 I HA 0.344 4.514 4.170 -0.001 0.000 0.290 314 I C -0.641 175.570 176.117 0.156 0.000 1.028 314 I CA -0.217 61.113 61.300 0.051 0.000 1.345 314 I CB 0.298 38.286 38.000 -0.020 0.000 1.407 314 I HN 0.434 nan 8.210 nan 0.000 0.501 315 c N 8.026 126.727 118.600 0.170 0.000 2.446 315 c HA 0.575 5.145 4.570 -0.001 0.000 0.329 315 c C -1.029 173.113 174.090 0.086 0.000 1.166 315 c CA -0.520 55.905 56.329 0.161 0.000 1.341 315 c CB 0.836 43.489 42.510 0.239 0.000 1.970 315 c HN 0.808 nan 8.230 nan 0.000 0.452 316 N N 3.807 122.551 118.700 0.072 0.000 2.284 316 N HA 0.679 5.418 4.740 -0.001 0.000 0.300 316 N C -1.371 174.152 175.510 0.023 0.000 1.047 316 N CA -0.386 52.664 53.050 0.001 0.000 0.821 316 N CB 2.020 40.513 38.487 0.009 0.000 1.337 316 N HN 0.701 nan 8.380 nan 0.000 0.482 317 L N 2.815 124.017 121.223 -0.034 0.000 2.343 317 L HA 0.486 4.826 4.340 -0.001 0.000 0.278 317 L C -1.696 175.208 176.870 0.057 0.000 0.996 317 L CA -0.589 54.309 54.840 0.096 0.000 0.831 317 L CB 0.480 42.619 42.059 0.133 0.000 1.232 317 L HN 0.413 nan 8.230 nan 0.000 0.413 318 Y N 5.941 126.380 120.300 0.232 0.000 2.367 318 Y HA 0.530 5.079 4.550 -0.001 0.000 0.342 318 Y C 0.042 176.192 175.900 0.418 0.000 0.979 318 Y CA -0.328 57.960 58.100 0.313 0.000 1.161 318 Y CB 1.082 39.710 38.460 0.280 0.000 1.155 318 Y HN 0.420 nan 8.280 nan 0.000 0.503 319 I N 5.265 126.154 120.570 0.532 0.000 2.359 319 I HA 0.279 4.449 4.170 -0.001 0.000 0.284 319 I C -0.409 175.927 176.117 0.365 0.000 1.018 319 I CA -0.498 61.060 61.300 0.429 0.000 1.173 319 I CB 1.072 39.275 38.000 0.339 0.000 1.326 319 I HN 0.566 nan 8.210 nan 0.000 0.462 320 M N 8.572 128.248 119.600 0.127 0.000 2.144 320 M HA 0.365 4.845 4.480 -0.001 0.000 0.356 320 M C -1.375 174.763 176.300 -0.269 0.000 1.217 320 M CA -0.227 54.932 55.300 -0.235 0.000 1.087 320 M CB 0.621 32.804 32.600 -0.696 0.000 1.609 320 M HN 0.534 nan 8.290 nan 0.000 0.467 321 Y N 3.788 124.125 120.300 0.062 0.000 2.638 321 Y HA 0.780 5.329 4.550 -0.001 0.000 0.339 321 Y C -1.923 174.235 175.900 0.430 0.000 1.084 321 Y CA -1.599 56.628 58.100 0.212 0.000 1.068 321 Y CB 0.664 39.190 38.460 0.109 0.000 1.294 321 Y HN 0.639 nan 8.280 nan 0.000 0.480 322 Y N 0.002 120.724 120.300 0.703 0.000 2.570 322 Y HA 0.898 5.448 4.550 -0.000 0.000 0.345 322 Y C -1.155 175.072 175.900 0.544 0.000 1.014 322 Y CA -2.528 55.870 58.100 0.496 0.000 1.063 322 Y CB 1.842 40.417 38.460 0.190 0.000 1.272 322 Y HN 0.727 nan 8.280 nan 0.000 0.477 323 M N 1.409 121.395 119.600 0.644 0.000 2.550 323 M HA 0.299 4.779 4.480 -0.001 0.000 0.292 323 M C -1.001 175.537 176.300 0.396 0.000 1.221 323 M CA -0.809 54.788 55.300 0.495 0.000 0.873 323 M CB 2.832 35.679 32.600 0.412 0.000 1.727 323 M HN 0.766 nan 8.290 nan 0.000 0.459 324 E N 0.880 121.297 120.200 0.362 0.000 2.558 324 E HA 0.011 4.361 4.350 -0.001 0.000 0.255 324 E C 0.665 177.335 176.600 0.117 0.000 0.968 324 E CA 0.048 56.584 56.400 0.226 0.000 0.939 324 E CB 0.950 30.818 29.700 0.280 0.000 0.921 324 E HN 0.771 nan 8.360 nan 0.000 0.477 325 A N 4.878 127.716 122.820 0.030 0.000 1.948 325 A HA -0.274 4.046 4.320 -0.001 0.000 0.220 325 A C 1.994 179.540 177.584 -0.063 0.000 1.177 325 A CA 1.982 54.027 52.037 0.014 0.000 0.636 325 A CB -0.235 18.746 19.000 -0.032 0.000 0.815 325 A HN 0.677 nan 8.150 nan 0.000 0.449 326 K N -1.736 118.509 120.400 -0.258 0.000 2.103 326 K HA -0.168 4.152 4.320 -0.001 0.000 0.207 326 K C 0.809 177.161 176.600 -0.414 0.000 1.048 326 K CA 1.785 57.787 56.287 -0.475 0.000 0.930 326 K CB -0.230 31.719 32.500 -0.919 0.000 0.716 326 K HN 0.617 nan 8.250 nan 0.000 0.444 327 Y N -0.565 119.677 120.300 -0.097 0.000 2.531 327 Y HA 0.420 4.970 4.550 -0.000 0.000 0.249 327 Y C 0.264 176.187 175.900 0.038 0.000 1.168 327 Y CA -0.549 57.467 58.100 -0.141 0.000 1.226 327 Y CB 0.128 38.322 38.460 -0.442 0.000 1.177 327 Y HN -0.022 nan 8.280 nan 0.000 0.527 328 A N 1.584 124.525 122.820 0.200 0.000 2.371 328 A HA 0.601 4.921 4.320 -0.001 0.000 0.257 328 A C -0.367 177.348 177.584 0.220 0.000 1.089 328 A CA -0.183 52.003 52.037 0.248 0.000 0.794 328 A CB 0.216 19.367 19.000 0.253 0.000 1.029 328 A HN 0.345 nan 8.150 nan 0.000 0.488 329 L N 1.698 123.079 121.223 0.264 0.000 2.354 329 L HA 0.363 4.703 4.340 -0.001 0.000 0.269 329 L C 0.835 177.909 176.870 0.340 0.000 1.005 329 L CA -0.579 54.384 54.840 0.206 0.000 0.819 329 L CB 2.131 44.254 42.059 0.105 0.000 1.311 329 L HN 0.777 nan 8.230 nan 0.000 0.423 330 S N 1.407 117.270 115.700 0.273 0.000 2.478 330 S HA 0.181 4.651 4.470 -0.001 0.000 0.222 330 S C -0.214 174.727 174.600 0.569 0.000 1.008 330 S CA 0.457 58.907 58.200 0.417 0.000 0.928 330 S CB 0.022 63.496 63.200 0.457 0.000 0.781 330 S HN 0.504 nan 8.310 nan 0.000 0.518 331 F N -0.567 119.567 119.950 0.307 0.000 2.641 331 F HA 0.799 5.326 4.527 -0.001 0.000 0.308 331 F C -1.063 174.875 175.800 0.230 0.000 1.105 331 F CA -1.501 56.672 58.000 0.290 0.000 0.964 331 F CB 0.894 40.013 39.000 0.198 0.000 1.294 331 F HN -0.232 nan 8.300 nan 0.000 0.442 332 M N 1.871 121.637 119.600 0.278 0.000 2.575 332 M HA 0.654 5.134 4.480 -0.001 0.000 0.284 332 M C -1.074 175.058 176.300 -0.280 0.000 1.253 332 M CA -0.640 54.625 55.300 -0.058 0.000 0.861 332 M CB 3.041 35.608 32.600 -0.055 0.000 1.733 332 M HN 0.921 nan 8.290 nan 0.000 0.462 333 T N -0.003 114.313 114.554 -0.397 0.000 2.883 333 T HA 0.607 4.956 4.350 -0.001 0.000 0.301 333 T C -2.226 172.277 174.700 -0.328 0.000 1.158 333 T CA -0.493 61.386 62.100 -0.368 0.000 1.007 333 T CB 1.711 70.533 68.868 -0.077 0.000 1.186 333 T HN 0.872 nan 8.240 nan 0.000 0.499 334 c N 3.202 121.709 118.600 -0.155 0.000 2.431 334 c HA 0.773 5.342 4.570 -0.001 0.000 0.321 334 c C 0.977 175.094 174.090 0.044 0.000 1.202 334 c CA 0.055 56.404 56.329 0.032 0.000 1.398 334 c CB 0.162 42.804 42.510 0.220 0.000 2.047 334 c HN 1.041 nan 8.230 nan 0.000 0.465 335 T N 1.061 115.637 114.554 0.036 0.000 3.288 335 T HA 0.373 4.723 4.350 -0.001 0.000 0.293 335 T C -0.133 174.588 174.700 0.035 0.000 1.008 335 T CA -0.328 61.792 62.100 0.034 0.000 0.929 335 T CB -0.303 68.577 68.868 0.021 0.000 1.152 335 T HN 0.768 nan 8.240 nan 0.000 0.517 336 K N 1.013 121.442 120.400 0.048 0.000 2.346 336 K HA 0.514 4.833 4.320 -0.001 0.000 0.238 336 K C -0.947 175.686 176.600 0.055 0.000 1.039 336 K CA -1.001 55.311 56.287 0.042 0.000 0.861 336 K CB 1.677 34.201 32.500 0.040 0.000 1.278 336 K HN 0.101 nan 8.250 nan 0.000 0.460 337 N N 1.165 119.890 118.700 0.041 0.000 2.682 337 N HA 0.094 4.833 4.740 -0.001 0.000 0.252 337 N C -0.331 175.220 175.510 0.068 0.000 1.081 337 N CA -0.130 52.953 53.050 0.055 0.000 0.844 337 N CB 1.310 39.787 38.487 -0.017 0.000 1.167 337 N HN 0.298 nan 8.380 nan 0.000 0.523 338 V N 2.637 122.603 119.914 0.086 0.000 2.951 338 V HA 0.232 4.351 4.120 -0.001 0.000 0.255 338 V C 0.752 176.891 176.094 0.074 0.000 1.088 338 V CA 1.459 63.797 62.300 0.063 0.000 1.109 338 V CB 0.058 31.908 31.823 0.045 0.000 0.724 338 V HN 0.670 nan 8.190 nan 0.000 0.471 339 A N 0.202 123.099 122.820 0.127 0.000 3.308 339 A HA 0.535 4.855 4.320 -0.001 0.000 0.275 339 A C -1.420 176.322 177.584 0.262 0.000 0.950 339 A CA -0.489 51.629 52.037 0.136 0.000 0.987 339 A CB 0.258 19.302 19.000 0.072 0.000 1.146 339 A HN 0.371 nan 8.150 nan 0.000 0.488 340 P HA -0.155 nan 4.420 nan 0.000 0.217 340 P C 0.490 177.961 177.300 0.284 0.000 1.150 340 P CA 1.208 64.442 63.100 0.223 0.000 0.832 340 P CB 0.286 32.030 31.700 0.073 0.000 0.787 341 D N -0.477 120.036 120.400 0.188 0.000 2.178 341 D HA -0.143 4.496 4.640 -0.001 0.000 0.201 341 D C 1.940 178.354 176.300 0.190 0.000 0.980 341 D CA 0.827 54.921 54.000 0.157 0.000 0.842 341 D CB -0.715 40.141 40.800 0.094 0.000 0.948 341 D HN 0.179 nan 8.370 nan 0.000 0.472 342 M N -0.321 119.401 119.600 0.203 0.000 2.195 342 M HA -0.213 4.267 4.480 -0.001 0.000 0.260 342 M C 1.289 177.727 176.300 0.230 0.000 1.066 342 M CA 1.298 56.694 55.300 0.161 0.000 1.089 342 M CB -0.138 32.473 32.600 0.019 0.000 1.377 342 M HN -0.116 nan 8.290 nan 0.000 0.411 343 F N 0.162 120.242 119.950 0.216 0.000 2.546 343 F HA -0.062 4.465 4.527 -0.001 0.000 0.298 343 F C 2.132 177.940 175.800 0.013 0.000 1.120 343 F CA 0.915 59.002 58.000 0.144 0.000 1.456 343 F CB -0.474 38.590 39.000 0.107 0.000 1.088 343 F HN 0.149 nan 8.300 nan 0.000 0.572 344 R N -0.481 120.118 120.500 0.164 0.000 2.115 344 R HA -0.109 4.231 4.340 -0.001 0.000 0.230 344 R C 1.994 178.279 176.300 -0.025 0.000 1.111 344 R CA 1.738 57.874 56.100 0.062 0.000 0.976 344 R CB -0.876 29.460 30.300 0.060 0.000 0.870 344 R HN 0.323 nan 8.270 nan 0.000 0.445 345 T N -1.534 113.003 114.554 -0.028 0.000 3.144 345 T HA 0.178 4.528 4.350 -0.001 0.000 0.249 345 T C 0.781 175.187 174.700 -0.490 0.000 1.089 345 T CA -0.270 61.761 62.100 -0.116 0.000 0.989 345 T CB -0.220 68.696 68.868 0.080 0.000 0.992 345 T HN 0.101 nan 8.240 nan 0.000 0.540 346 I N 2.572 122.722 120.570 -0.700 0.000 2.692 346 I HA 0.259 4.429 4.170 -0.001 0.000 0.284 346 I C -2.143 173.381 176.117 -0.989 0.000 1.159 346 I CA -2.471 57.931 61.300 -1.497 0.000 1.423 346 I CB 0.956 38.300 38.000 -1.093 0.000 1.380 346 I HN 0.040 nan 8.210 nan 0.000 0.580 347 P HA -0.013 nan 4.420 nan 0.000 0.264 347 P C 0.065 177.170 177.300 -0.324 0.000 1.183 347 P CA 0.105 62.887 63.100 -0.530 0.000 0.763 347 P CB 0.772 32.227 31.700 -0.408 0.000 0.807 348 A N 3.989 126.689 122.820 -0.200 0.000 1.986 348 A HA -0.260 4.060 4.320 -0.001 0.000 0.220 348 A C 1.769 179.306 177.584 -0.078 0.000 1.171 348 A CA 1.623 53.588 52.037 -0.120 0.000 0.640 348 A CB -0.910 18.039 19.000 -0.085 0.000 0.811 348 A HN 0.664 nan 8.150 nan 0.000 0.451 349 E N -0.137 120.029 120.200 -0.057 0.000 2.209 349 E HA -0.141 4.209 4.350 -0.001 0.000 0.196 349 E C 2.081 178.691 176.600 0.017 0.000 0.993 349 E CA 0.848 57.243 56.400 -0.008 0.000 0.819 349 E CB -0.354 29.359 29.700 0.020 0.000 0.745 349 E HN 0.662 nan 8.360 nan 0.000 0.477 350 A N 1.730 124.565 122.820 0.025 0.000 2.178 350 A HA -0.137 4.183 4.320 -0.001 0.000 0.218 350 A C 1.520 179.116 177.584 0.021 0.000 1.157 350 A CA 0.997 53.074 52.037 0.067 0.000 0.689 350 A CB -0.111 18.930 19.000 0.068 0.000 0.787 350 A HN 0.126 nan 8.150 nan 0.000 0.465 351 N N -0.772 117.922 118.700 -0.011 0.000 2.184 351 N HA 0.221 4.961 4.740 -0.001 0.000 0.206 351 N C -0.193 175.309 175.510 -0.014 0.000 1.151 351 N CA 0.023 53.066 53.050 -0.012 0.000 0.878 351 N CB 0.544 39.019 38.487 -0.020 0.000 1.014 351 N HN 0.412 nan 8.380 nan 0.000 0.512 352 I N 3.451 124.013 120.570 -0.014 0.000 2.352 352 I HA 0.173 4.343 4.170 -0.001 0.000 0.290 352 I C -2.000 174.106 176.117 -0.018 0.000 1.036 352 I CA -1.629 59.662 61.300 -0.016 0.000 1.336 352 I CB 0.992 38.983 38.000 -0.016 0.000 1.407 352 I HN -0.286 nan 8.210 nan 0.000 0.497 353 P HA 0.186 nan 4.420 nan 0.000 0.271 353 P C -0.519 176.766 177.300 -0.025 0.000 1.218 353 P CA 0.028 63.115 63.100 -0.022 0.000 0.780 353 P CB 0.741 32.432 31.700 -0.016 0.000 0.901 354 I N 4.254 124.805 120.570 -0.032 0.000 2.388 354 I HA 0.210 4.380 4.170 -0.001 0.000 0.281 354 I C -1.613 174.487 176.117 -0.029 0.000 1.046 354 I CA -2.239 59.041 61.300 -0.034 0.000 1.187 354 I CB 1.156 39.127 38.000 -0.048 0.000 1.351 354 I HN 0.217 nan 8.210 nan 0.000 0.472 355 P HA 0.000 nan 4.420 nan 0.000 0.216 355 P CA 0.000 63.090 63.100 -0.016 0.000 0.800 355 P CB 0.000 31.693 31.700 -0.011 0.000 0.726